diff --git a/.github/copilot-instructions.md b/.github/copilot-instructions.md index 18b9159..7388f79 100644 --- a/.github/copilot-instructions.md +++ b/.github/copilot-instructions.md @@ -13,11 +13,6 @@ jlmol is an Electron-based desktop application for molecular visualization built ``` Takes ~5-25 seconds. Dependencies include electron, electron-builder, and various utilities. -- Verify version management system: - ```bash - npm run check-version - ``` - This ensures all files use dynamic version loading from package.json. ### Development and Testing - Run the application in development mode: @@ -38,10 +33,6 @@ jlmol is an Electron-based desktop application for molecular visualization built npm run start-safe-debug ``` -- Debug GPU capabilities: - ```bash - npm run debug-gpu - ``` ### Building - Build for Linux: @@ -99,7 +90,7 @@ jlmol is an Electron-based desktop application for molecular visualization built ### Basic Molecular Viewer Testing 1. Start the application: `npm start` -2. Load a sample molecule from jsmol/data/ directory (drag and drop or file menu) +2. Load a sample molecule (Caffeine/Buckyball buttons) or open a structure file 3. Test rotation: Click and drag to rotate the molecule 4. Test display modes: Switch between ball&stick, wireframe, spacefill 5. Test spin animation: Enable/disable spin controls @@ -138,16 +129,13 @@ jlmol is an Electron-based desktop application for molecular visualization built - `.github/workflows/release.yml` - Automated build and release pipeline ### Important Directories -- `jsmol/` - JSmol molecular viewer library and sample data files -- `jsmol/data/` - Sample molecular structure files (PDB, XYZ, CIF, etc.) +- `jsmol/` - JSmol molecular viewer library (`jsmol/data/` holds only the two sample molecules) - `build/` - Application icons and build resources - `scripts/` - Utility scripts including `runremote` for remote Julia execution -- `legacy/` - Legacy test files and older JSmol implementations - `dist/` - Build output directory (created after running build commands) ### Configuration Files - `.gitignore` - Git ignore patterns -- `VERSION-MANAGEMENT.md` - Documentation for version management system - `Troubleshooting.md` - User troubleshooting guide - `CHANGELOG.md` - Project change history @@ -156,7 +144,6 @@ jlmol is an Electron-based desktop application for molecular visualization built ### Version Management - Version is defined ONLY in package.json - All other files use dynamic version loading -- Run `npm run check-version` to verify consistency - Never hardcode versions in HTML, JS, or other files ### Julia/ElemCo.jl Integration @@ -168,8 +155,7 @@ jlmol is an Electron-based desktop application for molecular visualization built ### Troubleshooting Graphics Issues - Windows 11 users may need hardware acceleration disabled - Use `npm run start-safe` for GPU-related problems -- Use `npm run debug-gpu` for comprehensive GPU analysis -- Check WINDOWS11-FIX-SUMMARY.md for platform-specific solutions +- See Troubleshooting.md for platform-specific solutions ### Database Integration - PubChem integration requires internet connection diff --git a/CHANGELOG.md b/CHANGELOG.md index bda6e6b..65c197f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -17,6 +17,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Image export and XYZ export in the desktop app now open a save dialog instead of dropping the file silently into the download folder. The dialog defaults to the launch directory when started from a terminal and to the download folder otherwise; the status line shows where the file was saved, or that the export was cancelled. - "Choose File" in the desktop app is replaced by an "Open File…" button with a native open dialog that starts in the launch directory when there is one (the browser file picker cannot be pointed at a directory, and its "No file chosen" label would stay stale). The loaded file's name is shown next to the button. Without a launch directory the OS chooses the folder as before. The browser build keeps the file input. +### Removed + +- Repository clutter that was never part of the app: the `legacy/` JSmol demo pages (292 files), JSmol's sample data in `jsmol/data/` except the two sample molecules the buttons load (39 MB, previously shipped in every installer), the unused `jsmol/js/JSmolJME.js`, the icon drafts `build/icon_benzene*.svg` and `build/icon_detailed.svg`, and the June 2025 leftovers `WINDOWS11-FIX-SUMMARY.md`, `VERSION-MANAGEMENT.md`, `build-version.js` (`npm run check-version`) and `debug-gpu.js` (`npm run debug-gpu`). `Troubleshooting.md` covers what those documents said. + ## [1.5.5] - 2026-09-07 ### Fixed diff --git a/Troubleshooting.md b/Troubleshooting.md index fa8eb40..dd924c4 100644 --- a/Troubleshooting.md +++ b/Troubleshooting.md @@ -23,17 +23,7 @@ jlmol.exe --disable-hardware-acceleration - Update your graphics card drivers to the latest version - Consider switching between integrated and discrete graphics -### Option 3: Run GPU Debug Tool - -For comprehensive system analysis: - -```bash -npm run debug-gpu -``` - -This will generate a detailed report of your GPU capabilities and test different configurations. - -### Option 4: Run in Safe Mode +### Option 3: Run in Safe Mode For debugging issues: @@ -41,7 +31,7 @@ For debugging issues: npm run start-safe-debug ``` -### Option 5: Check System Resources +### Option 4: Check System Resources - Close other graphics-intensive applications - Monitor memory usage (Task Manager) @@ -115,12 +105,6 @@ jlmol supports loading structures directly from the PubChem database: ## Additional Support -For more detailed troubleshooting information and platform-specific fixes, see: - -- [WINDOWS11-FIX-SUMMARY.md](WINDOWS11-FIX-SUMMARY.md) - Windows 11 specific solutions -- [DISPLAY_MODE_FIX_COMPLETE.md](DISPLAY_MODE_FIX_COMPLETE.md) - Display mode button fixes -- [ELEMCO_FIX_COMPLETE.md](ELEMCO_FIX_COMPLETE.md) - ElemCo.jl integration fixes - If you encounter issues not covered here, please check the GitHub issues or create a new issue with details about your system and the specific problem. ## xtb (g-xTB) Calculations diff --git a/VERSION-MANAGEMENT.md b/VERSION-MANAGEMENT.md deleted file mode 100644 index 040ca7e..0000000 --- a/VERSION-MANAGEMENT.md +++ /dev/null @@ -1,39 +0,0 @@ -# Version Management - -This project uses centralized version management where the version is defined only in `package.json` and automatically propagated to all other files. - -## How it works - -1. **Single Source of Truth**: The version is defined only in `package.json` -2. **Electron App**: The version is read from `package.json` in `main.js` and injected into the renderer process via `window.appVersion` -3. **Browser Usage**: The version is loaded dynamically from `package.json` via fetch API -4. **Display**: All UI elements use JavaScript to display the version dynamically - -## To update the version - -1. Update the version in `package.json` only: - ```json - { - "version": "1.0.3" - } - ``` - -2. That's it! The version will automatically update everywhere. - -## Files involved - -- `package.json` - Single source of truth for version -- `main.js` - Reads version and injects it into renderer (Electron) -- `index.html` - Contains script to load version from package.json (Browser) -- `renderer.js` - Updates UI elements with the version -- `build-version.js` - Script to verify version management is working correctly - -## Verification - -Run the version check script to ensure everything is properly configured: - -```bash -npm run check-version -``` - -This will verify that no files contain hardcoded versions and that the dynamic loading is set up correctly. diff --git a/WINDOWS11-FIX-SUMMARY.md b/WINDOWS11-FIX-SUMMARY.md deleted file mode 100644 index dffd10a..0000000 --- a/WINDOWS11-FIX-SUMMARY.md +++ /dev/null @@ -1,141 +0,0 @@ -# Windows 11 Graphics Issue Fix - Implementation Summary - -## Overview -This document summarizes the comprehensive fixes implemented to address the Windows 11 system-wide Electron blinking issue in jlmol. - -## Root Cause Analysis -The issue was caused by: -1. **Hardware acceleration conflicts** - Windows 11 GPU drivers conflicting with Electron's hardware acceleration -2. **Memory leaks** - Unclosed intervals and improper cleanup causing memory buildup -3. **Excessive GPU usage** - Intensive molecular visualization overwhelming graphics subsystem -4. **Resource management** - Lack of proper cleanup on window close and focus events - -## Implemented Solutions - -### 1. Hardware Acceleration Management (`main.js`) -- **Disabled hardware acceleration** by default (`hardwareAcceleration: false`) -- **Added GPU stability switches** for Windows 11: - - `disable-gpu-sandbox` - - `disable-software-rasterizer` - - `disable-background-timer-throttling` - - Windows-specific switches for accelerated features -- **Command line support** for `--disable-hardware-acceleration` flag - -### 2. Enhanced Memory Management -- **Periodic memory monitoring** (30-second intervals) -- **Automatic garbage collection** when memory exceeds 500MB -- **Enhanced logging** with memory usage tracking -- **Proper resource cleanup** on window close events - -### 3. Performance Optimization (`index.html`) -- **Frame rate limiting** (60 FPS maximum with `throttledRepaint`) -- **Resize event throttling** (100ms delay) to prevent GPU overload -- **Window focus/blur handling** to pause intensive operations -- **Enhanced error handling** for uncaught exceptions and promise rejections -- **Performance monitoring** with FPS and memory usage tracking - -### 4. Resource Cleanup -- **Improved JSME cleanup** with proper `destroy()` method calls -- **Timeout reduction** for JSmol loading (10s → 5s) -- **Window event handlers** for proper cleanup on close/blur -- **Spin animation pausing** when window loses focus - -### 5. Debug and Monitoring Tools -- **GPU debug script** (`debug-gpu.js`) for comprehensive system analysis -- **System information gathering** (OS, GPU, memory, etc.) -- **GPU compatibility testing** with different configurations -- **Enhanced logging** with timestamps and memory usage - -### 6. User-Friendly Scripts -Added new npm scripts for different scenarios: -- `start-safe` - Hardware acceleration disabled -- `start-debug` - Debug mode with logging -- `start-safe-debug` - Safe mode with debugging -- `debug-gpu` - Comprehensive GPU diagnostics - -### 7. Documentation Updates (`README.md`) -- **Comprehensive troubleshooting section** for Windows 11 -- **Step-by-step solutions** with specific commands -- **Performance optimization tips** -- **Proper markdown formatting** (fixed linting issues) - -## Technical Implementation Details - -### Main Process Changes -```javascript -// GPU stability for Windows 11 -app.commandLine.appendSwitch('disable-gpu-sandbox'); -app.commandLine.appendSwitch('disable-software-rasterizer'); - -// Enhanced logging with memory tracking -function log(message) { - const memUsage = process.memoryUsage(); - const logEntry = `${timestamp}: ${message} [Memory: RSS=${Math.round(memUsage.rss/1024/1024)}MB]`; - // ... logging implementation -} - -// Periodic memory monitoring -setInterval(() => { - if (memUsage.heapUsed > 500 * 1024 * 1024) { - if (global.gc) global.gc(); - } -}, 30000); -``` - -### Renderer Process Changes -```javascript -// Frame rate limiting -const throttledRepaint = throttle((callback) => { - requestAnimationFrame(callback); -}, 16); // ~60 FPS - -// Performance monitoring -function monitorPerformance() { - const fps = (frameCount * 1000) / (currentTime - lastTime); - console.log(`Performance: ${fps.toFixed(1)} FPS, Memory: ${memUsage.toFixed(1)}MB`); -} - -// Enhanced error handling -window.addEventListener('error', function(e) { - console.error('Uncaught error:', e.error); - return true; -}); -``` - -## Testing and Validation - -### GPU Debug Tool Features -- **System information collection** (OS, hardware, versions) -- **GPU feature status** analysis -- **Compatibility testing** with different acceleration settings -- **Automatic recommendations** based on test results -- **Comprehensive logging** to help users report issues - -### Safe Mode Options -- **Hardware acceleration disabled** by default in safe mode -- **Debug logging enabled** for troubleshooting -- **Memory monitoring active** with automatic cleanup -- **Performance metrics** displayed in console - -## Expected Results -1. **No more system-wide blinking** - Hardware acceleration disabled prevents GPU conflicts -2. **Better memory management** - Automatic cleanup prevents memory leaks -3. **Improved performance** - Frame rate limiting and throttling reduce GPU load -4. **Better user experience** - Safe mode scripts provide easy troubleshooting -5. **Comprehensive diagnostics** - Debug tools help identify specific issues - -## Deployment -All changes are backward compatible and maintain existing functionality while adding new safety features. Users experiencing issues can: - -1. **Use safe mode**: `npm run start-safe` -2. **Debug issues**: `npm run debug-gpu` -3. **Get detailed logging**: `npm run start-safe-debug` -4. **Follow troubleshooting guide** in README.md - -## Future Monitoring -- Monitor user reports for continued Windows 11 issues -- Collect GPU debug reports from users -- Consider additional optimizations based on feedback -- Update troubleshooting guide as needed - -The implementation provides a comprehensive solution to the Windows 11 graphics issue while maintaining full application functionality and adding robust debugging capabilities. diff --git a/build-version.js b/build-version.js deleted file mode 100644 index 79d6d7a..0000000 --- a/build-version.js +++ /dev/null @@ -1,57 +0,0 @@ -#!/usr/bin/env node - -/** - * Build script to ensure version consistency across all files - * Usage: node build-version.js - * - * This script reads the version from package.json and ensures all files - * are updated to use dynamic version loading instead of hardcoded versions. - */ - -const fs = require('fs'); -const path = require('path'); - -// Read version from package.json -const packageJson = JSON.parse(fs.readFileSync('package.json', 'utf8')); -const version = packageJson.version; - -console.log(`Current version: ${version}`); - -// Check if all files are properly configured for dynamic version loading -let issuesFound = false; - -// Check index.html -const indexHtml = fs.readFileSync('index.html', 'utf8'); -if (indexHtml.includes('version-number">1.') || indexHtml.includes('version-number">' + version)) { - console.warn('⚠️ index.html contains hardcoded version. It should use "loading..." as placeholder.'); - issuesFound = true; -} else { - console.log('✅ index.html is properly configured for dynamic version loading'); -} - -// Check renderer.js -const rendererJs = fs.readFileSync('renderer.js', 'utf8'); -if (rendererJs.includes('|| \'1.') || rendererJs.includes('|| \'' + version)) { - console.warn('⚠️ renderer.js contains hardcoded version fallback. It should rely on window.appVersion.'); - issuesFound = true; -} else { - console.log('✅ renderer.js is properly configured for dynamic version loading'); -} - -// Check main.js -const mainJs = fs.readFileSync('main.js', 'utf8'); -if (mainJs.includes('require(\'./package.json\')') && mainJs.includes('window.appVersion')) { - console.log('✅ main.js is properly configured to inject version from package.json'); -} else { - console.warn('⚠️ main.js might not be properly configured for version injection'); - issuesFound = true; -} - -if (issuesFound) { - console.log('\n❌ Some issues found. Please ensure all files use dynamic version loading.'); - console.log('The version should only be defined in package.json.'); - process.exit(1); -} else { - console.log('\n✅ All files are properly configured for centralized version management!'); - console.log(`Version ${version} will be automatically used everywhere.`); -} diff --git a/build/icon_benzene.svg b/build/icon_benzene.svg deleted file mode 100644 index f7acae8..0000000 --- a/build/icon_benzene.svg +++ /dev/null @@ -1,89 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/build/icon_benzene_simple.svg b/build/icon_benzene_simple.svg deleted file mode 100644 index 8af4b89..0000000 --- a/build/icon_benzene_simple.svg +++ /dev/null @@ -1,41 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/build/icon_detailed.svg b/build/icon_detailed.svg deleted file mode 100644 index 5cf5647..0000000 --- a/build/icon_detailed.svg +++ /dev/null @@ -1,38 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/debug-gpu.js b/debug-gpu.js deleted file mode 100644 index 005df38..0000000 --- a/debug-gpu.js +++ /dev/null @@ -1,196 +0,0 @@ -// Debug script for GPU and graphics issues on Windows 11 -const { app, BrowserWindow, systemPreferences } = require('electron'); -const path = require('path'); -const fs = require('fs'); -const os = require('os'); - -// Enhanced GPU debugging information -function getSystemInfo() { - const info = { - platform: process.platform, - arch: process.arch, - nodeVersion: process.version, - electronVersion: process.versions.electron, - chromiumVersion: process.versions.chrome, - v8Version: process.versions.v8, - osVersion: os.release(), - totalMemory: Math.round(os.totalmem() / 1024 / 1024 / 1024) + 'GB', - freeMemory: Math.round(os.freemem() / 1024 / 1024 / 1024) + 'GB', - cpus: os.cpus().length + ' cores' - }; - - if (process.platform === 'win32') { - info.windowsVersion = os.version(); - } - - return info; -} - -// Get GPU information using app.getGPUFeatureStatus() -function getGPUInfo() { - try { - const gpuInfo = app.getGPUFeatureStatus(); - const gpuReport = app.getGPUInfo('complete'); - return { gpuInfo, gpuReport }; - } catch (error) { - return { error: error.message }; - } -} - -// Create debug log -function createDebugLog() { - const logPath = path.join(app.getPath('userData'), 'gpu-debug.log'); - const systemInfo = getSystemInfo(); - const gpuData = getGPUInfo(); - - let logContent = '=== GPU DEBUG LOG ===\n'; - logContent += 'Generated: ' + new Date().toISOString() + '\n\n'; - - logContent += '=== SYSTEM INFORMATION ===\n'; - Object.entries(systemInfo).forEach(([key, value]) => { - logContent += `${key}: ${value}\n`; - }); - - logContent += '\n=== GPU FEATURE STATUS ===\n'; - if (gpuData.gpuInfo) { - Object.entries(gpuData.gpuInfo).forEach(([key, value]) => { - logContent += `${key}: ${value}\n`; - }); - } - - logContent += '\n=== GPU DETAILED INFO ===\n'; - if (gpuData.gpuReport) { - logContent += JSON.stringify(gpuData.gpuReport, null, 2); - } - - if (gpuData.error) { - logContent += 'Error getting GPU info: ' + gpuData.error + '\n'; - } - - logContent += '\n=== COMMAND LINE ARGS ===\n'; - process.argv.forEach((arg, index) => { - logContent += `${index}: ${arg}\n`; - }); - - logContent += '\n=== ENVIRONMENT VARIABLES ===\n'; - Object.entries(process.env).forEach(([key, value]) => { - if (key.toLowerCase().includes('gpu') || key.toLowerCase().includes('graphic') || key.toLowerCase().includes('display')) { - logContent += `${key}: ${value}\n`; - } - }); - - fs.writeFileSync(logPath, logContent); - console.log('Debug log created at:', logPath); - console.log('\n' + logContent); - - return logPath; -} - -// Test different hardware acceleration settings -function createTestWindow(config, testName) { - return new Promise((resolve) => { - const win = new BrowserWindow({ - width: 400, - height: 300, - show: false, - title: `GPU Test: ${testName}`, - webPreferences: { - ...config, - nodeIntegration: true, - contextIsolation: false - } - }); - - win.loadURL('data:text/html,

GPU Test: ' + testName + '

Testing configuration...

'); - - win.webContents.on('did-finish-load', () => { - console.log(`✓ Test "${testName}" loaded successfully`); - win.close(); - resolve(true); - }); - - win.on('unresponsive', () => { - console.log(`✗ Test "${testName}" became unresponsive`); - win.close(); - resolve(false); - }); - - setTimeout(() => { - if (!win.isDestroyed()) { - console.log(`⚠ Test "${testName}" timed out`); - win.close(); - resolve(false); - } - }, 5000); - }); -} - -async function runGPUTests() { - console.log('Running GPU compatibility tests...\n'); - - const tests = [ - { config: { hardwareAcceleration: true }, name: 'Hardware Acceleration Enabled' }, - { config: { hardwareAcceleration: false }, name: 'Hardware Acceleration Disabled' }, - { config: { hardwareAcceleration: true, webgl: false }, name: 'WebGL Disabled' }, - { config: { hardwareAcceleration: false, webgl: false }, name: 'All Acceleration Disabled' } - ]; - - const results = {}; - - for (const test of tests) { - try { - const result = await createTestWindow(test.config, test.name); - results[test.name] = result; - } catch (error) { - console.log(`✗ Test "${test.name}" failed with error:`, error.message); - results[test.name] = false; - } - } - - console.log('\n=== TEST RESULTS ==='); - Object.entries(results).forEach(([name, success]) => { - console.log(`${success ? '✓' : '✗'} ${name}: ${success ? 'PASS' : 'FAIL'}`); - }); - - // Recommend best configuration - console.log('\n=== RECOMMENDATIONS ==='); - if (results['Hardware Acceleration Disabled']) { - console.log('✓ Hardware acceleration disabled works - recommended for Windows 11'); - } - if (!results['Hardware Acceleration Enabled']) { - console.log('⚠ Hardware acceleration enabled fails - avoid this configuration'); - } - - return results; -} - -app.whenReady().then(async () => { - // Disable hardware acceleration for testing - app.disableHardwareAcceleration(); - - console.log('=== JLMOL GPU DEBUGGER ===\n'); - - // Create system debug log - const logPath = createDebugLog(); - - // Run GPU tests - const testResults = await runGPUTests(); - - // Append test results to log - let testLog = '\n\n=== GPU TEST RESULTS ===\n'; - Object.entries(testResults).forEach(([name, success]) => { - testLog += `${name}: ${success ? 'PASS' : 'FAIL'}\n`; - }); - - fs.appendFileSync(logPath, testLog); - - console.log(`\nComplete debug information saved to: ${logPath}`); - console.log('Please share this file when reporting graphics issues.'); - - // Exit after testing - app.quit(); -}); - -app.on('window-all-closed', () => { - app.quit(); -}); diff --git a/jsmol/data/04369a.cif b/jsmol/data/04369a.cif deleted file mode 100644 index d7bc86d..0000000 --- a/jsmol/data/04369a.cif +++ /dev/null @@ -1,1270 +0,0 @@ - - -data_04369a - - - -_audit_creation_method SHELXL-97 - -_chemical_name_systematic - -; - - ? - -; - -_chemical_name_common 04369a - -_chemical_melting_point ? - -_chemical_formula_moiety 'C22 H10 F18 S6 W2' - -_chemical_formula_sum 'C22 H10 F18 S6 W2' - -_chemical_formula_weight 1176.36 - - - -loop_ - - _atom_type_symbol - - _atom_type_description - - _atom_type_scat_dispersion_real - - _atom_type_scat_dispersion_imag - - _atom_type_scat_source - - 'C' 'C' 0.0033 0.0016 - - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - - 'H' 'H' 0.0000 0.0000 - - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - - 'F' 'F' 0.0171 0.0103 - - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - - 'S' 'S' 0.1246 0.1234 - - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - - 'W' 'W' -0.8490 6.8722 - - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - - - -_symmetry_cell_setting Orthorhombic - -_symmetry_space_group_name_H-M Pnma - - - -loop_ - - _symmetry_equiv_pos_as_xyz - - 'x, y, z' - - '-x+1/2, -y, z+1/2' - - '-x, y+1/2, -z' - - 'x+1/2, -y+1/2, -z+1/2' - - '-x, -y, -z' - - 'x-1/2, y, -z-1/2' - - 'x, -y-1/2, z' - - '-x-1/2, y-1/2, z-1/2' - - - -_cell_length_a 13.2726(13) - -_cell_length_b 14.0230(14) - -_cell_length_c 16.4213(16) - -_cell_angle_alpha 90.00 - -_cell_angle_beta 90.00 - -_cell_angle_gamma 90.00 - -_cell_volume 3056.4(5) - -_cell_formula_units_Z 4 - -_cell_measurement_temperature 173(2) - -_cell_measurement_reflns_used 1955 - -_cell_measurement_theta_min 2.45 - -_cell_measurement_theta_max 23.89 - - - -_exptl_crystal_description Needle - -_exptl_crystal_colour Red - -_exptl_crystal_size_max 0.45 - -_exptl_crystal_size_mid 0.03 - -_exptl_crystal_size_min 0.02 - -_exptl_crystal_density_meas ? - -_exptl_crystal_density_diffrn 2.556 - -_exptl_crystal_density_method 'not measured' - -_exptl_crystal_F_000 2192 - -_exptl_absorpt_coefficient_mu 8.059 - -_exptl_absorpt_correction_type Multi-scan - -_exptl_absorpt_correction_T_min 0.1222 - -_exptl_absorpt_correction_T_max 0.8554 - -_exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' - - - -_exptl_special_details 'Prof. G. Miessler - St. Olaf' - - - -_diffrn_ambient_temperature 173(2) - -_diffrn_radiation_wavelength 0.71073 - -_diffrn_radiation_type MoK\a - -_diffrn_radiation_source 'sealed tube' - -_diffrn_radiation_monochromator 'graphite' - -_diffrn_measurement_device_type 'CCD area detector' - -_diffrn_measurement_method 'phi and omega scans' - -_diffrn_detector_area_resol_mean ? - -_diffrn_standards_number ? - -_diffrn_standards_interval_count ? - -_diffrn_standards_interval_time ? - -_diffrn_standards_decay_% ? - -_diffrn_reflns_number 22888 - -_diffrn_reflns_av_R_equivalents 0.1237 - -_diffrn_reflns_av_sigmaI/netI 0.0670 - -_diffrn_reflns_limit_h_min 0 - -_diffrn_reflns_limit_h_max 15 - -_diffrn_reflns_limit_k_min 0 - -_diffrn_reflns_limit_k_max 16 - -_diffrn_reflns_limit_l_min 0 - -_diffrn_reflns_limit_l_max 19 - -_diffrn_reflns_theta_min 1.91 - -_diffrn_reflns_theta_max 25.05 - -_reflns_number_total 2824 - -_reflns_number_gt 1988 - -_reflns_threshold_expression >2sigma(I) - - - -_computing_data_collection 'Bruker SMART' - -_computing_cell_refinement 'Bruker SMART' - -_computing_data_reduction 'Bruker SAINT' - -_computing_structure_solution 'Bruker SHELXTL' - -_computing_structure_refinement 'Bruker SHELXTL' - -_computing_molecular_graphics 'Bruker SHELXTL' - -_computing_publication_material 'Bruker SHELXTL' - - - -_refine_special_details - -; - - Refinement of F^2^ against ALL reflections. The weighted R-factor wR and - - goodness of fit S are based on F^2^, conventional R-factors R are based - - on F, with F set to zero for negative F^2^. The threshold expression of - - F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is - - not relevant to the choice of reflections for refinement. R-factors based - - on F^2^ are statistically about twice as large as those based on F, and R- - - factors based on ALL data will be even larger. - -; - - - -_refine_ls_structure_factor_coef Fsqd - -_refine_ls_matrix_type full - -_refine_ls_weighting_scheme calc - -_refine_ls_weighting_details - - 'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+65.6472P] where P=(Fo^2^+2Fc^2^)/3' - -_atom_sites_solution_primary direct - -_atom_sites_solution_secondary difmap - -_atom_sites_solution_hydrogens geom - -_refine_ls_hydrogen_treatment constr - -_refine_ls_extinction_method none - -_refine_ls_extinction_coef ? - -_refine_ls_number_reflns 2824 - -_refine_ls_number_parameters 217 - -_refine_ls_number_restraints 138 - -_refine_ls_R_factor_all 0.0889 - -_refine_ls_R_factor_gt 0.0469 - -_refine_ls_wR_factor_ref 0.1052 - -_refine_ls_wR_factor_gt 0.0888 - -_refine_ls_goodness_of_fit_ref 1.067 - -_refine_ls_restrained_S_all 1.084 - -_refine_ls_shift/su_max 0.000 - -_refine_ls_shift/su_mean 0.000 - - - -loop_ - - _atom_site_label - - _atom_site_type_symbol - - _atom_site_fract_x - - _atom_site_fract_y - - _atom_site_fract_z - - _atom_site_U_iso_or_equiv - - _atom_site_adp_type - - _atom_site_occupancy - - _atom_site_symmetry_multiplicity - - _atom_site_calc_flag - - _atom_site_refinement_flags - - _atom_site_disorder_assembly - - _atom_site_disorder_group - -W1 W 0.32471(5) 0.2500 0.78733(4) 0.0228(2) Uani 1 2 d S . . - -W2 W 0.34958(5) 0.2500 0.57018(4) 0.0244(2) Uani 1 2 d S . . - -S1 S 0.1918(2) 0.1391(2) 0.7928(2) 0.0307(7) Uani 1 1 d . . . - -S2 S 0.3843(2) 0.1417(2) 0.68669(19) 0.0256(7) Uani 1 1 d . . . - -S3 S 0.2241(2) 0.1413(2) 0.5366(2) 0.0298(8) Uani 1 1 d . A . - -C1 C 0.1607(6) -0.0445(6) 0.7549(5) 0.047(4) Uani 1 1 d D . . - -F1 F 0.1307(8) -0.0524(7) 0.8318(5) 0.116(5) Uani 1 1 d D . . - -F2 F 0.1966(7) -0.1301(6) 0.7359(7) 0.107(4) Uani 1 1 d D . . - -F3 F 0.0760(6) -0.0365(6) 0.7124(6) 0.083(3) Uani 1 1 d D . . - -C2 C 0.2299(9) 0.0367(9) 0.7404(8) 0.034(3) Uani 1 1 d . . . - -C3 C 0.3084(9) 0.0365(9) 0.6911(7) 0.031(3) Uani 1 1 d . . . - -C4 C 0.3442(5) -0.0434(6) 0.6386(5) 0.043(4) Uani 1 1 d D . . - -F4 F 0.2723(6) -0.0856(6) 0.5954(5) 0.075(3) Uani 1 1 d D . . - -F5 F 0.3884(6) -0.1135(5) 0.6798(5) 0.057(2) Uani 1 1 d D . . - -F6 F 0.4123(6) -0.0159(5) 0.5841(5) 0.066(3) Uani 1 1 d D . . - -C5 C 0.0734(6) 0.1405(6) 0.4244(5) 0.046(4) Uani 0.50 1 d PD A 1 - -F7 F 0.0566(11) 0.0602(8) 0.4658(8) 0.059(3) Uiso 0.50 1 d PD A 1 - -F8 F 0.1048(9) 0.1116(10) 0.3518(6) 0.050(3) Uiso 0.50 1 d PD A 1 - -F9 F -0.0186(7) 0.1756(10) 0.4124(8) 0.044(3) Uiso 0.50 1 d PD A 1 - -C5' C 0.0734(6) 0.1405(6) 0.4244(5) 0.046(4) Uani 0.50 1 d PD A 2 - -F7' F 0.1110(9) 0.0547(7) 0.4085(9) 0.044(3) Uiso 0.50 1 d PD A 2 - -F8' F 0.0692(10) 0.1827(10) 0.3517(7) 0.059(3) Uiso 0.50 1 d PD A 2 - -F9' F -0.0222(6) 0.1262(10) 0.4446(8) 0.050(3) Uiso 0.50 1 d PD A 2 - -C6 C 0.1390(8) 0.2020(9) 0.4749(7) 0.029(3) Uani 1 1 d . . . - -C7 C 0.3521(12) 0.2021(16) 0.9202(10) 0.111(12) Uani 1 1 d D . . - -H7A H 0.3054 0.1629 0.9485 0.133 Uiso 1 1 calc R . . - -C8 C 0.4313(11) 0.1693(10) 0.8725(9) 0.068(6) Uani 1 1 d D . . - -H8A H 0.4480 0.1047 0.8613 0.081 Uiso 1 1 calc R . . - -C9 C 0.4809(13) 0.2500 0.8444(11) 0.043(6) Uani 1 2 d SD . . - -H9A H 0.5396 0.2500 0.8113 0.052 Uiso 1 2 calc SR . . - -C10 C 0.5152(9) 0.1998(11) 0.5358(8) 0.053(5) Uani 1 1 d D . . - -H10A H 0.5555 0.1597 0.5692 0.064 Uiso 1 1 calc R . . - -C11 C 0.4455(8) 0.1702(11) 0.4780(7) 0.048(4) Uani 1 1 d D . . - -H11A H 0.4298 0.1058 0.4652 0.058 Uiso 1 1 calc R . . - -C12 C 0.4023(12) 0.2500 0.4420(11) 0.038(5) Uani 1 2 d SD . . - -H12A H 0.3526 0.2500 0.4004 0.045 Uiso 1 2 calc SR . . - - - -loop_ - - _atom_site_aniso_label - - _atom_site_aniso_U_11 - - _atom_site_aniso_U_22 - - _atom_site_aniso_U_33 - - _atom_site_aniso_U_23 - - _atom_site_aniso_U_13 - - _atom_site_aniso_U_12 - -W1 0.0209(3) 0.0314(4) 0.0162(4) 0.000 -0.0008(3) 0.000 - -W2 0.0193(3) 0.0366(5) 0.0174(4) 0.000 0.0002(3) 0.000 - -S1 0.0268(16) 0.0349(19) 0.0303(18) -0.0004(16) 0.0026(14) -0.0022(14) - -S2 0.0230(15) 0.0330(18) 0.0208(17) -0.0016(15) -0.0022(12) 0.0012(13) - -S3 0.0279(16) 0.0315(19) 0.0300(19) -0.0024(15) -0.0073(13) 0.0005(14) - -C1 0.057(10) 0.041(9) 0.044(9) 0.002(8) -0.001(8) -0.017(8) - -F1 0.181(13) 0.096(9) 0.071(8) 0.014(7) 0.013(8) -0.096(9) - -F2 0.083(7) 0.031(6) 0.206(14) 0.002(7) 0.040(8) -0.018(5) - -F3 0.050(5) 0.072(7) 0.126(9) 0.008(7) -0.034(6) -0.025(5) - -C2 0.032(7) 0.034(8) 0.036(8) 0.010(7) -0.009(6) 0.001(6) - -C3 0.034(7) 0.036(8) 0.025(8) 0.000(6) -0.012(6) -0.004(6) - -C4 0.047(9) 0.037(9) 0.044(9) -0.003(8) -0.010(8) 0.006(7) - -F4 0.088(7) 0.051(6) 0.086(7) -0.033(5) -0.040(6) 0.017(5) - -F5 0.078(6) 0.038(5) 0.056(6) 0.006(5) -0.007(5) 0.019(4) - -F6 0.093(7) 0.049(6) 0.055(6) -0.014(5) 0.021(5) 0.017(5) - -C5 0.036(8) 0.045(10) 0.055(10) 0.017(8) -0.022(7) 0.004(7) - -C5' 0.036(8) 0.045(10) 0.055(10) 0.017(8) -0.022(7) 0.004(7) - -C6 0.019(6) 0.047(8) 0.023(7) -0.007(6) 0.000(5) 0.000(5) - -C7 0.062(11) 0.21(3) 0.058(12) 0.063(15) -0.026(9) -0.087(15) - -C8 0.122(16) 0.027(9) 0.053(12) 0.010(9) -0.070(12) -0.003(10) - -C9 0.023(10) 0.081(18) 0.026(12) 0.000 -0.007(8) 0.000 - -C10 0.022(7) 0.106(14) 0.031(8) 0.000(8) 0.015(6) 0.007(7) - -C11 0.023(7) 0.074(12) 0.048(10) 0.003(9) 0.018(7) 0.005(7) - -C12 0.016(9) 0.075(16) 0.023(11) 0.000 0.005(8) 0.000 - - - -_geom_special_details - -; - - All esds (except the esd in the dihedral angle between two l.s. planes) - - are estimated using the full covariance matrix. The cell esds are taken - - into account individually in the estimation of esds in distances, angles - - and torsion angles; correlations between esds in cell parameters are only - - used when they are defined by crystal symmetry. An approximate (isotropic) - - treatment of cell esds is used for estimating esds involving l.s. planes. - -; - - - -loop_ - - _geom_bond_atom_site_label_1 - - _geom_bond_atom_site_label_2 - - _geom_bond_distance - - _geom_bond_site_symmetry_2 - - _geom_bond_publ_flag - -W1 C9 2.275(17) . ? - -W1 C8 2.288(13) . ? - -W1 C8 2.288(13) 7_565 ? - -W1 C7 2.312(17) 7_565 ? - -W1 C7 2.312(17) . ? - -W1 S1 2.353(3) 7_565 ? - -W1 S1 2.353(3) . ? - -W1 S2 2.380(3) 7_565 ? - -W1 S2 2.380(3) . ? - -W2 C12 2.218(17) . ? - -W2 C11 2.272(13) . ? - -W2 C11 2.272(13) 7_565 ? - -W2 S3 2.324(3) . ? - -W2 S3 2.324(3) 7_565 ? - -W2 C10 2.376(12) . ? - -W2 C10 2.376(12) 7_565 ? - -W2 S2 2.486(3) . ? - -W2 S2 2.486(3) 7_565 ? - -S1 C2 1.748(14) . ? - -S2 C3 1.787(13) . ? - -S3 C6 1.740(12) . ? - -C1 F2 1.329(5) . ? - -C1 F3 1.329(5) . ? - -C1 F1 1.329(5) . ? - -C1 C2 1.482(16) . ? - -C2 C3 1.320(17) . ? - -C3 C4 1.492(16) . ? - -C4 F4 1.329(5) . ? - -C4 F5 1.329(5) . ? - -C4 F6 1.330(5) . ? - -C5 F8 1.326(5) . ? - -C5 F9 1.331(5) . ? - -C5 F7 1.334(5) . ? - -C5 C6 1.479(15) . ? - -C6 C6 1.35(3) 7_565 ? - -C7 C7 1.34(4) 7_565 ? - -C7 C8 1.389(10) . ? - -C7 H7A 0.9500 . ? - -C8 C9 1.389(10) . ? - -C8 H8A 0.9500 . ? - -C9 C8 1.389(10) 7_565 ? - -C9 H9A 0.9500 . ? - -C10 C11 1.389(10) . ? - -C10 C10 1.41(3) 7_565 ? - -C10 H10A 0.9500 . ? - -C11 C12 1.389(10) . ? - -C11 H11A 0.9500 . ? - -C12 C11 1.389(10) 7_565 ? - -C12 H12A 0.9500 . ? - - - -loop_ - - _geom_angle_atom_site_label_1 - - _geom_angle_atom_site_label_2 - - _geom_angle_atom_site_label_3 - - _geom_angle - - _geom_angle_site_symmetry_1 - - _geom_angle_site_symmetry_3 - - _geom_angle_publ_flag - -C9 W1 C8 35.4(3) . . ? - -C9 W1 C8 35.4(3) . 7_565 ? - -C8 W1 C8 59.3(7) . 7_565 ? - -C9 W1 C7 57.8(6) . 7_565 ? - -C8 W1 C7 58.0(6) . 7_565 ? - -C8 W1 C7 35.1(3) 7_565 7_565 ? - -C9 W1 C7 57.8(6) . . ? - -C8 W1 C7 35.1(3) . . ? - -C8 W1 C7 58.0(6) 7_565 . ? - -C7 W1 C7 33.8(11) 7_565 . ? - -C9 W1 S1 131.8(2) . 7_565 ? - -C8 W1 S1 140.1(4) . 7_565 ? - -C8 W1 S1 96.5(3) 7_565 7_565 ? - -C7 W1 S1 83.7(4) 7_565 7_565 ? - -C7 W1 S1 105.9(5) . 7_565 ? - -C9 W1 S1 131.8(2) . . ? - -C8 W1 S1 96.5(3) . . ? - -C8 W1 S1 140.1(4) 7_565 . ? - -C7 W1 S1 105.9(5) 7_565 . ? - -C7 W1 S1 83.7(4) . . ? - -S1 W1 S1 82.75(16) 7_565 . ? - -C9 W1 S2 89.0(4) . 7_565 ? - -C8 W1 S2 122.3(4) . 7_565 ? - -C8 W1 S2 84.4(4) 7_565 7_565 ? - -C7 W1 S2 114.7(6) 7_565 7_565 ? - -C7 W1 S2 142.0(4) . 7_565 ? - -S1 W1 S2 81.60(11) 7_565 7_565 ? - -S1 W1 S2 134.24(11) . 7_565 ? - -C9 W1 S2 89.0(4) . . ? - -C8 W1 S2 84.4(4) . . ? - -C8 W1 S2 122.3(4) 7_565 . ? - -C7 W1 S2 142.0(4) 7_565 . ? - -C7 W1 S2 114.7(6) . . ? - -S1 W1 S2 134.24(11) 7_565 . ? - -S1 W1 S2 81.60(11) . . ? - -S2 W1 S2 79.32(16) 7_565 . ? - -C12 W2 C11 36.0(2) . . ? - -C12 W2 C11 36.0(2) . 7_565 ? - -C11 W2 C11 59.0(7) . 7_565 ? - -C12 W2 S3 90.1(3) . . ? - -C11 W2 S3 85.4(4) . . ? - -C11 W2 S3 124.5(3) 7_565 . ? - -C12 W2 S3 90.1(3) . 7_565 ? - -C11 W2 S3 124.5(3) . 7_565 ? - -C11 W2 S3 85.4(4) 7_565 7_565 ? - -S3 W2 S3 81.99(16) . 7_565 ? - -C12 W2 C10 58.8(5) . . ? - -C11 W2 C10 34.7(2) . . ? - -C11 W2 C10 58.0(5) 7_565 . ? - -S3 W2 C10 114.4(4) . . ? - -S3 W2 C10 143.2(4) 7_565 . ? - -C12 W2 C10 58.8(5) . 7_565 ? - -C11 W2 C10 58.0(5) . 7_565 ? - -C11 W2 C10 34.7(2) 7_565 7_565 ? - -S3 W2 C10 143.2(4) . 7_565 ? - -S3 W2 C10 114.4(4) 7_565 7_565 ? - -C10 W2 C10 34.5(8) . 7_565 ? - -C12 W2 S2 132.2(3) . . ? - -C11 W2 S2 96.2(3) . . ? - -C11 W2 S2 135.2(3) 7_565 . ? - -S3 W2 S2 85.09(11) . . ? - -S3 W2 S2 135.73(11) 7_565 . ? - -C10 W2 S2 80.2(4) . . ? - -C10 W2 S2 101.1(3) 7_565 . ? - -C12 W2 S2 132.2(3) . 7_565 ? - -C11 W2 S2 135.2(3) . 7_565 ? - -C11 W2 S2 96.2(3) 7_565 7_565 ? - -S3 W2 S2 135.73(11) . 7_565 ? - -S3 W2 S2 85.09(11) 7_565 7_565 ? - -C10 W2 S2 101.1(3) . 7_565 ? - -C10 W2 S2 80.2(4) 7_565 7_565 ? - -S2 W2 S2 75.33(15) . 7_565 ? - -C2 S1 W1 107.9(4) . . ? - -C3 S2 W1 108.1(4) . . ? - -C3 S2 W2 115.5(4) . . ? - -W1 S2 W2 94.75(11) . . ? - -C6 S3 W2 106.4(4) . . ? - -F2 C1 F3 104.8(5) . . ? - -F2 C1 F1 104.8(5) . . ? - -F3 C1 F1 104.6(5) . . ? - -F2 C1 C2 115.8(8) . . ? - -F3 C1 C2 112.0(8) . . ? - -F1 C1 C2 113.8(9) . . ? - -C3 C2 C1 125.9(12) . . ? - -C3 C2 S1 122.1(11) . . ? - -C1 C2 S1 111.9(9) . . ? - -C2 C3 C4 127.4(11) . . ? - -C2 C3 S2 117.9(10) . . ? - -C4 C3 S2 114.6(8) . . ? - -F4 C4 F5 105.0(5) . . ? - -F4 C4 F6 104.9(5) . . ? - -F5 C4 F6 104.9(5) . . ? - -F4 C4 C3 114.5(8) . . ? - -F5 C4 C3 113.8(8) . . ? - -F6 C4 C3 112.8(8) . . ? - -F8 C5 F9 105.5(5) . . ? - -F8 C5 F7 104.6(5) . . ? - -F9 C5 F7 103.6(5) . . ? - -F8 C5 C6 119.7(9) . . ? - -F9 C5 C6 114.1(9) . . ? - -F7 C5 C6 107.7(10) . . ? - -C6 C6 C5 125.6(6) 7_565 . ? - -C6 C6 S3 119.3(4) 7_565 . ? - -C5 C6 S3 115.1(8) . . ? - -C7 C7 C8 109.3(10) 7_565 . ? - -C7 C7 W1 73.1(5) 7_565 . ? - -C8 C7 W1 71.5(9) . . ? - -C7 C7 H7A 125.3 7_565 . ? - -C8 C7 H7A 125.3 . . ? - -W1 C7 H7A 121.7 . . ? - -C9 C8 C7 106.0(14) . . ? - -C9 C8 W1 71.8(9) . . ? - -C7 C8 W1 73.4(10) . . ? - -C9 C8 H8A 127.0 . . ? - -C7 C8 H8A 127.0 . . ? - -W1 C8 H8A 119.8 . . ? - -C8 C9 C8 109.2(17) 7_565 . ? - -C8 C9 W1 72.8(9) 7_565 . ? - -C8 C9 W1 72.8(9) . . ? - -C8 C9 H9A 125.4 7_565 . ? - -C8 C9 H9A 125.4 . . ? - -W1 C9 H9A 120.7 . . ? - -C11 C10 C10 107.4(9) . 7_565 ? - -C11 C10 W2 68.5(7) . . ? - -C10 C10 W2 72.8(4) 7_565 . ? - -C11 C10 H10A 126.3 . . ? - -C10 C10 H10A 126.3 7_565 . ? - -W2 C10 H10A 124.0 . . ? - -C12 C11 C10 108.9(15) . . ? - -C12 C11 W2 69.9(9) . . ? - -C10 C11 W2 76.8(8) . . ? - -C12 C11 H11A 125.5 . . ? - -C10 C11 H11A 125.5 . . ? - -W2 C11 H11A 119.5 . . ? - -C11 C12 C11 107.3(16) 7_565 . ? - -C11 C12 W2 74.1(9) 7_565 . ? - -C11 C12 W2 74.1(9) . . ? - -C11 C12 H12A 126.3 7_565 . ? - -C11 C12 H12A 126.3 . . ? - -W2 C12 H12A 117.5 . . ? - - - -loop_ - - _geom_torsion_atom_site_label_1 - - _geom_torsion_atom_site_label_2 - - _geom_torsion_atom_site_label_3 - - _geom_torsion_atom_site_label_4 - - _geom_torsion - - _geom_torsion_site_symmetry_1 - - _geom_torsion_site_symmetry_2 - - _geom_torsion_site_symmetry_3 - - _geom_torsion_site_symmetry_4 - - _geom_torsion_publ_flag - -C9 W1 S1 C2 -68.1(7) . . . . ? - -C8 W1 S1 C2 -70.4(6) . . . . ? - -C8 W1 S1 C2 -118.7(7) 7_565 . . . ? - -C7 W1 S1 C2 -128.9(6) 7_565 . . . ? - -C7 W1 S1 C2 -103.1(7) . . . . ? - -S1 W1 S1 C2 149.9(4) 7_565 . . . ? - -S2 W1 S1 C2 79.1(5) 7_565 . . . ? - -S2 W1 S1 C2 13.0(5) . . . . ? - -C9 W1 S2 C3 121.9(5) . . . . ? - -C8 W1 S2 C3 86.7(5) . . . . ? - -C8 W1 S2 C3 134.8(6) 7_565 . . . ? - -C7 W1 S2 C3 94.4(10) 7_565 . . . ? - -C7 W1 S2 C3 68.3(6) . . . . ? - -S1 W1 S2 C3 -81.9(4) 7_565 . . . ? - -S1 W1 S2 C3 -10.7(4) . . . . ? - -S2 W1 S2 C3 -148.9(4) 7_565 . . . ? - -C9 W1 S2 W2 -119.3(3) . . . . ? - -C8 W1 S2 W2 -154.5(3) . . . . ? - -C8 W1 S2 W2 -106.4(5) 7_565 . . . ? - -C7 W1 S2 W2 -146.8(9) 7_565 . . . ? - -C7 W1 S2 W2 -172.9(4) . . . . ? - -S1 W1 S2 W2 36.89(18) 7_565 . . . ? - -S1 W1 S2 W2 108.12(11) . . . . ? - -S2 W1 S2 W2 -30.08(13) 7_565 . . . ? - -C12 W2 S2 C3 -83.7(7) . . . . ? - -C11 W2 S2 C3 -82.9(6) . . . . ? - -C11 W2 S2 C3 -134.2(6) 7_565 . . . ? - -S3 W2 S2 C3 1.9(5) . . . . ? - -S3 W2 S2 C3 75.1(5) 7_565 . . . ? - -C10 W2 S2 C3 -113.9(6) . . . . ? - -C10 W2 S2 C3 -141.4(6) 7_565 . . . ? - -S2 W2 S2 C3 141.9(5) 7_565 . . . ? - -C12 W2 S2 W1 163.6(5) . . . . ? - -C11 W2 S2 W1 164.4(3) . . . . ? - -C11 W2 S2 W1 113.1(4) 7_565 . . . ? - -S3 W2 S2 W1 -110.77(11) . . . . ? - -S3 W2 S2 W1 -37.54(18) 7_565 . . . ? - -C10 W2 S2 W1 133.5(4) . . . . ? - -C10 W2 S2 W1 105.9(4) 7_565 . . . ? - -S2 W2 S2 W1 29.17(12) 7_565 . . . ? - -C12 W2 S3 C6 -68.7(5) . . . . ? - -C11 W2 S3 C6 -104.4(5) . . . . ? - -C11 W2 S3 C6 -57.4(6) 7_565 . . . ? - -S3 W2 S3 C6 21.4(4) 7_565 . . . ? - -C10 W2 S3 C6 -124.1(6) . . . . ? - -C10 W2 S3 C6 -99.1(7) 7_565 . . . ? - -S2 W2 S3 C6 158.9(4) . . . . ? - -S2 W2 S3 C6 95.8(4) 7_565 . . . ? - -F2 C1 C2 C3 20.4(15) . . . . ? - -F3 C1 C2 C3 -99.8(13) . . . . ? - -F1 C1 C2 C3 141.9(12) . . . . ? - -F2 C1 C2 S1 -162.9(6) . . . . ? - -F3 C1 C2 S1 76.9(9) . . . . ? - -F1 C1 C2 S1 -41.4(10) . . . . ? - -W1 S1 C2 C3 -15.2(12) . . . . ? - -W1 S1 C2 C1 168.0(6) . . . . ? - -C1 C2 C3 C4 1(2) . . . . ? - -S1 C2 C3 C4 -175.4(8) . . . . ? - -C1 C2 C3 S2 -177.4(8) . . . . ? - -S1 C2 C3 S2 6.3(15) . . . . ? - -W1 S2 C3 C2 5.8(11) . . . . ? - -W2 S2 C3 C2 -98.8(10) . . . . ? - -W1 S2 C3 C4 -172.7(6) . . . . ? - -W2 S2 C3 C4 82.6(8) . . . . ? - -C2 C3 C4 F4 47.3(14) . . . . ? - -S2 C3 C4 F4 -134.3(6) . . . . ? - -C2 C3 C4 F5 -73.5(13) . . . . ? - -S2 C3 C4 F5 104.9(8) . . . . ? - -C2 C3 C4 F6 167.1(11) . . . . ? - -S2 C3 C4 F6 -14.5(9) . . . . ? - -F8 C5 C6 C6 91.3(8) . . . 7_565 ? - -F9 C5 C6 C6 -35.1(9) . . . 7_565 ? - -F7 C5 C6 C6 -149.5(6) . . . 7_565 ? - -F8 C5 C6 S3 -87.1(10) . . . . ? - -F9 C5 C6 S3 146.5(8) . . . . ? - -F7 C5 C6 S3 32.1(10) . . . . ? - -W2 S3 C6 C6 -18.4(4) . . . 7_565 ? - -W2 S3 C6 C5 160.2(7) . . . . ? - -C9 W1 C7 C7 79.0(4) . . . 7_565 ? - -C8 W1 C7 C7 117.8(9) . . . 7_565 ? - -C8 W1 C7 C7 36.9(3) 7_565 . . 7_565 ? - -S1 W1 C7 C7 -50.82(17) 7_565 . . 7_565 ? - -S1 W1 C7 C7 -131.40(12) . . . 7_565 ? - -S2 W1 C7 C7 46.0(6) 7_565 . . 7_565 ? - -S2 W1 C7 C7 150.9(3) . . . 7_565 ? - -C9 W1 C7 C8 -38.8(8) . . . . ? - -C8 W1 C7 C8 -80.9(10) 7_565 . . . ? - -C7 W1 C7 C8 -117.8(9) 7_565 . . . ? - -S1 W1 C7 C8 -168.6(8) 7_565 . . . ? - -S1 W1 C7 C8 110.8(10) . . . . ? - -S2 W1 C7 C8 -71.8(14) 7_565 . . . ? - -S2 W1 C7 C8 33.1(10) . . . . ? - -C7 C7 C8 C9 1.1(13) 7_565 . . . ? - -W1 C7 C8 C9 64.8(11) . . . . ? - -C7 C7 C8 W1 -63.7(4) 7_565 . . . ? - -C8 W1 C8 C9 -36.9(9) 7_565 . . . ? - -C7 W1 C8 C9 -78.2(12) 7_565 . . . ? - -C7 W1 C8 C9 -113.7(14) . . . . ? - -S1 W1 C8 C9 -96.5(8) 7_565 . . . ? - -S1 W1 C8 C9 177.0(8) . . . . ? - -S2 W1 C8 C9 22.6(10) 7_565 . . . ? - -S2 W1 C8 C9 96.2(8) . . . . ? - -C9 W1 C8 C7 113.7(14) . . . . ? - -C8 W1 C8 C7 76.8(11) 7_565 . . . ? - -C7 W1 C8 C7 35.5(12) 7_565 . . . ? - -S1 W1 C8 C7 17.2(12) 7_565 . . . ? - -S1 W1 C8 C7 -69.3(10) . . . . ? - -S2 W1 C8 C7 136.3(10) 7_565 . . . ? - -S2 W1 C8 C7 -150.1(10) . . . . ? - -C7 C8 C9 C8 -2(2) . . . 7_565 ? - -W1 C8 C9 C8 64.2(13) . . . 7_565 ? - -C7 C8 C9 W1 -65.9(11) . . . . ? - -C8 W1 C9 C8 -117.2(17) . . . 7_565 ? - -C7 W1 C9 C8 -38.5(8) 7_565 . . 7_565 ? - -C7 W1 C9 C8 -78.7(13) . . . 7_565 ? - -S1 W1 C9 C8 3.9(11) 7_565 . . 7_565 ? - -S1 W1 C9 C8 -121.1(7) . . . 7_565 ? - -S2 W1 C9 C8 81.8(9) 7_565 . . 7_565 ? - -S2 W1 C9 C8 161.1(9) . . . 7_565 ? - -C8 W1 C9 C8 117.2(17) 7_565 . . . ? - -C7 W1 C9 C8 78.7(13) 7_565 . . . ? - -C7 W1 C9 C8 38.5(8) . . . . ? - -S1 W1 C9 C8 121.1(7) 7_565 . . . ? - -S1 W1 C9 C8 -3.9(11) . . . . ? - -S2 W1 C9 C8 -161.1(9) 7_565 . . . ? - -S2 W1 C9 C8 -81.8(9) . . . . ? - -C12 W2 C10 C11 -38.1(8) . . . . ? - -C11 W2 C10 C11 -80.6(10) 7_565 . . . ? - -S3 W2 C10 C11 36.1(9) . . . . ? - -S3 W2 C10 C11 -74.3(11) 7_565 . . . ? - -C10 W2 C10 C11 -117.3(8) 7_565 . . . ? - -S2 W2 C10 C11 116.2(9) . . . . ? - -S2 W2 C10 C11 -171.0(8) 7_565 . . . ? - -C12 W2 C10 C10 79.2(3) . . . 7_565 ? - -C11 W2 C10 C10 117.3(8) . . . 7_565 ? - -C11 W2 C10 C10 36.6(3) 7_565 . . 7_565 ? - -S3 W2 C10 C10 153.4(3) . . . 7_565 ? - -S3 W2 C10 C10 42.9(4) 7_565 . . 7_565 ? - -S2 W2 C10 C10 -126.57(12) . . . 7_565 ? - -S2 W2 C10 C10 -53.77(11) 7_565 . . 7_565 ? - -C10 C10 C11 C12 0.2(12) 7_565 . . . ? - -W2 C10 C11 C12 63.0(10) . . . . ? - -C10 C10 C11 W2 -62.8(4) 7_565 . . . ? - -C11 W2 C11 C12 -38.9(8) 7_565 . . . ? - -S3 W2 C11 C12 96.4(8) . . . . ? - -S3 W2 C11 C12 19.4(10) 7_565 . . . ? - -C10 W2 C11 C12 -116.2(14) . . . . ? - -C10 W2 C11 C12 -79.8(10) 7_565 . . . ? - -S2 W2 C11 C12 -179.0(8) . . . . ? - -S2 W2 C11 C12 -103.6(6) 7_565 . . . ? - -C12 W2 C11 C10 116.2(14) . . . . ? - -C11 W2 C11 C10 77.3(8) 7_565 . . . ? - -S3 W2 C11 C10 -147.4(9) . . . . ? - -S3 W2 C11 C10 135.6(7) 7_565 . . . ? - -C10 W2 C11 C10 36.4(9) 7_565 . . . ? - -S2 W2 C11 C10 -62.8(9) . . . . ? - -S2 W2 C11 C10 12.5(11) 7_565 . . . ? - -C10 C11 C12 C11 -0.2(19) . . . 7_565 ? - -W2 C11 C12 C11 67.2(12) . . . 7_565 ? - -C10 C11 C12 W2 -67.5(9) . . . . ? - -C11 W2 C12 C11 -113.8(15) . . . 7_565 ? - -S3 W2 C12 C11 164.1(8) . . . 7_565 ? - -S3 W2 C12 C11 82.1(8) 7_565 . . 7_565 ? - -C10 W2 C12 C11 -77.1(10) . . . 7_565 ? - -C10 W2 C12 C11 -36.6(8) 7_565 . . 7_565 ? - -S2 W2 C12 C11 -112.5(6) . . . 7_565 ? - -S2 W2 C12 C11 -1.3(10) 7_565 . . 7_565 ? - -C11 W2 C12 C11 113.8(15) 7_565 . . . ? - -S3 W2 C12 C11 -82.1(8) . . . . ? - -S3 W2 C12 C11 -164.1(8) 7_565 . . . ? - -C10 W2 C12 C11 36.7(8) . . . . ? - -C10 W2 C12 C11 77.1(10) 7_565 . . . ? - -S2 W2 C12 C11 1.3(10) . . . . ? - -S2 W2 C12 C11 112.5(6) 7_565 . . . ? - - - -_diffrn_measured_fraction_theta_max 0.999 - -_diffrn_reflns_theta_full 25.05 - -_diffrn_measured_fraction_theta_full 0.999 - -_refine_diff_density_max 2.105 - -_refine_diff_density_min -1.625 - -_refine_diff_density_rms 0.262 - diff --git a/jsmol/data/1bna_surface.pse b/jsmol/data/1bna_surface.pse deleted file mode 100644 index 56959c5..0000000 Binary files a/jsmol/data/1bna_surface.pse and /dev/null differ diff --git a/jsmol/data/1cbs.cif b/jsmol/data/1cbs.cif deleted file mode 100644 index 301fcc8..0000000 --- a/jsmol/data/1cbs.cif +++ /dev/null @@ -1,2308 +0,0 @@ -data_1CBS -# -_entry.id 1CBS -# -_audit_conform.dict_name mmcif_pdbx.dic -_audit_conform.dict_version 4.007 -_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic -# -_database_2.database_id PDB -_database_2.database_code 1CBS -# -loop_ -_database_PDB_rev.num -_database_PDB_rev.date -_database_PDB_rev.date_original -_database_PDB_rev.status -_database_PDB_rev.replaces -_database_PDB_rev.mod_type -1 1995-01-26 1994-09-28 ? 1CBS 0 -2 2003-04-01 ? ? 1CBS 1 -3 2009-02-24 ? ? 1CBS 1 -# -loop_ -_database_PDB_rev_record.rev_num -_database_PDB_rev_record.type -_database_PDB_rev_record.details -2 JRNL ? -3 VERSN ? -# -_pdbx_database_status.status_code REL -_pdbx_database_status.entry_id 1CBS -_pdbx_database_status.deposit_site ? -_pdbx_database_status.process_site ? -_pdbx_database_status.status_code_sf REL -_pdbx_database_status.status_code_mr ? -_pdbx_database_status.SG_entry ? -# -loop_ -_audit_author.name -_audit_author.pdbx_ordinal -'Kleywegt, G.J.' 1 -'Bergfors, T.' 2 -'Jones, T.A.' 3 -# -loop_ -_citation.id -_citation.title -_citation.journal_abbrev -_citation.journal_volume -_citation.page_first -_citation.page_last -_citation.year -_citation.journal_id_ASTM -_citation.country -_citation.journal_id_ISSN -_citation.journal_id_CSD -_citation.book_publisher -_citation.pdbx_database_id_PubMed -_citation.pdbx_database_id_DOI -primary -;Crystal structures of cellular retinoic acid binding proteins I and II in complex with all-trans-retinoic acid and a synthetic retinoid. -; -Structure 2 1241 1258 1994 STRUE6 UK 0969-2126 2005 ? 7704533 '10.1016/S0969-2126(94)00125-1' -1 'Lipid-Binding Proteins: A Family of Fatty Acid and Retinoid Transport Proteins' 'Adv.Protein Chem.' 45 89 ? -1994 APCHA2 US 0065-3233 0433 ? ? ? -2 'Crystallisation and Preliminary X-Ray Analysis of Recombinant Bovine Cellular Retinoic Acid-Binding Protein' -'Acta Crystallogr.,Sect.D' 50 370 ? 1994 ABCRE6 DK 0907-4449 0766 ? ? ? -3 -;Crystallographic Studies on a Family of Lipophilic Transport Proteins. Refinement of P2 Myelin Protein and the Structure Determination and Refinement of Cellular Retinol-Binding Protein in Complex with All-Trans-Retinol -; -J.Mol.Biol. 230 1225 ? 1993 JMOBAK UK 0022-2836 0070 ? ? ? -4 'The Three-Dimensional Structure of P2 Myelin Protein' 'Embo J.' 7 1597 ? 1988 EMJODG UK 0261-4189 -0897 ? ? ? -# -loop_ -_citation_author.citation_id -_citation_author.name -_citation_author.ordinal -primary 'Kleywegt, G.J.' 1 -primary 'Bergfors, T.' 2 -primary 'Senn, H.' 3 -primary 'Le Motte, P.' 4 -primary 'Gsell, B.' 5 -primary 'Shudo, K.' 6 -primary 'Jones, T.A.' 7 -1 'Banaszak, L.' 8 -1 'Winter, N.' 9 -1 'Xu, Z.' 10 -1 'Bernlohr, D.A.' 11 -1 'Cowan, S.W.' 12 -1 'Jones, T.A.' 13 -2 'Bergfors, T.' 14 -2 'Kleywegt, G.J.' 15 -2 'Jones, T.A.' 16 -3 'Cowan, S.W.' 17 -3 'Newcomer, M.E.' 18 -3 'Jones, T.A.' 19 -4 'Jones, T.A.' 20 -4 'Bergfors, T.' 21 -4 'Sedzik, J.' 22 -4 'Unge, T.' 23 -# -_cell.entry_id 1CBS -_cell.length_a 45.650 -_cell.length_b 47.560 -_cell.length_c 77.610 -_cell.angle_alpha 90.00 -_cell.angle_beta 90.00 -_cell.angle_gamma 90.00 -_cell.Z_PDB 4 -_cell.pdbx_unique_axis ? -# -_symmetry.entry_id 1CBS -_symmetry.space_group_name_H-M 'P 21 21 21' -_symmetry.pdbx_full_space_group_name_H-M ? -_symmetry.cell_setting ? -_symmetry.Int_Tables_number ? -# -loop_ -_entity.id -_entity.type -_entity.src_method -_entity.pdbx_description -_entity.formula_weight -_entity.pdbx_number_of_molecules -_entity.details -1 polymer man 'CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II' 15581.933 1 ? -2 non-polymer syn 'RETINOIC ACID' 300.440 1 ? -3 water nat water 18.015 100 ? -# -_entity_poly.entity_id 1 -_entity_poly.type 'polypeptide(L)' -_entity_poly.nstd_linkage no -_entity_poly.nstd_monomer no -_entity_poly.pdbx_seq_one_letter_code -;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP -CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE -; -_entity_poly.pdbx_seq_one_letter_code_can -;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRTTEINFKVGEEFEEQTVDGRP -CKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELILTMTADDVVCTRVYVRE -; -_entity_poly.pdbx_strand_id A -# -loop_ -_entity_poly_seq.entity_id -_entity_poly_seq.num -_entity_poly_seq.mon_id -_entity_poly_seq.hetero -1 1 PRO n -1 2 ASN n -1 3 PHE n -1 4 SER n -1 5 GLY n -1 6 ASN n -1 7 TRP n -1 8 LYS n -1 9 ILE n -1 10 ILE n -1 11 ARG n -1 12 SER n -1 13 GLU n -1 14 ASN n -1 15 PHE n -1 16 GLU n -1 17 GLU n -1 18 LEU n -1 19 LEU n -1 20 LYS n -1 21 VAL n -1 22 LEU n -1 23 GLY n -1 24 VAL n -1 25 ASN n -1 26 VAL n -1 27 MET n -1 28 LEU n -1 29 ARG n -1 30 LYS n -1 31 ILE n -1 32 ALA n -1 33 VAL n -1 34 ALA n -1 35 ALA n -1 36 ALA n -1 37 SER n -1 38 LYS n -1 39 PRO n -1 40 ALA n -1 41 VAL n -1 42 GLU n -1 43 ILE n -1 44 LYS n -1 45 GLN n -1 46 GLU n -1 47 GLY n -1 48 ASP n -1 49 THR n -1 50 PHE n -1 51 TYR n -1 52 ILE n -1 53 LYS n -1 54 THR n -1 55 SER n -1 56 THR n -1 57 THR n -1 58 VAL n -1 59 ARG n -1 60 THR n -1 61 THR n -1 62 GLU n -1 63 ILE n -1 64 ASN n -1 65 PHE n -1 66 LYS n -1 67 VAL n -1 68 GLY n -1 69 GLU n -1 70 GLU n -1 71 PHE n -1 72 GLU n -1 73 GLU n -1 74 GLN n -1 75 THR n -1 76 VAL n -1 77 ASP n -1 78 GLY n -1 79 ARG n -1 80 PRO n -1 81 CYS n -1 82 LYS n -1 83 SER n -1 84 LEU n -1 85 VAL n -1 86 LYS n -1 87 TRP n -1 88 GLU n -1 89 SER n -1 90 GLU n -1 91 ASN n -1 92 LYS n -1 93 MET n -1 94 VAL n -1 95 CYS n -1 96 GLU n -1 97 GLN n -1 98 LYS n -1 99 LEU n -1 100 LEU n -1 101 LYS n -1 102 GLY n -1 103 GLU n -1 104 GLY n -1 105 PRO n -1 106 LYS n -1 107 THR n -1 108 SER n -1 109 TRP n -1 110 THR n -1 111 ARG n -1 112 GLU n -1 113 LEU n -1 114 THR n -1 115 ASN n -1 116 ASP n -1 117 GLY n -1 118 GLU n -1 119 LEU n -1 120 ILE n -1 121 LEU n -1 122 THR n -1 123 MET n -1 124 THR n -1 125 ALA n -1 126 ASP n -1 127 ASP n -1 128 VAL n -1 129 VAL n -1 130 CYS n -1 131 THR n -1 132 ARG n -1 133 VAL n -1 134 TYR n -1 135 VAL n -1 136 ARG n -1 137 GLU n -# -_entity_src_gen.entity_id 1 -_entity_src_gen.gene_src_common_name human -_entity_src_gen.gene_src_genus Homo -_entity_src_gen.pdbx_gene_src_gene 'HUMAN CRABP-II' -_entity_src_gen.gene_src_species ? -_entity_src_gen.gene_src_strain ? -_entity_src_gen.gene_src_tissue ? -_entity_src_gen.gene_src_tissue_fraction ? -_entity_src_gen.gene_src_details ? -_entity_src_gen.pdbx_gene_src_fragment ? -_entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' -_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 -_entity_src_gen.pdbx_gene_src_variant ? -_entity_src_gen.pdbx_gene_src_cell_line BL21 -_entity_src_gen.pdbx_gene_src_atcc ? -_entity_src_gen.pdbx_gene_src_organ ? -_entity_src_gen.pdbx_gene_src_organelle ? -_entity_src_gen.pdbx_gene_src_cell ? -_entity_src_gen.pdbx_gene_src_cellular_location ? -_entity_src_gen.host_org_common_name ? -_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' -_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 -_entity_src_gen.host_org_genus Escherichia -_entity_src_gen.pdbx_host_org_gene ? -_entity_src_gen.pdbx_host_org_organ ? -_entity_src_gen.host_org_species 'Escherichia coli' -_entity_src_gen.pdbx_host_org_tissue ? -_entity_src_gen.pdbx_host_org_tissue_fraction ? -_entity_src_gen.pdbx_host_org_strain 'BL21 (DE3)' -_entity_src_gen.pdbx_host_org_variant ? -_entity_src_gen.pdbx_host_org_cell_line ? -_entity_src_gen.pdbx_host_org_atcc ? -_entity_src_gen.pdbx_host_org_culture_collection ? -_entity_src_gen.pdbx_host_org_cell ? -_entity_src_gen.pdbx_host_org_organelle ? -_entity_src_gen.pdbx_host_org_cellular_location ? -_entity_src_gen.pdbx_host_org_vector_type ? -_entity_src_gen.pdbx_host_org_vector ? -_entity_src_gen.plasmid_name PET-3A -_entity_src_gen.plasmid_details ? -_entity_src_gen.pdbx_description ? -# -_struct_ref.id 1 -_struct_ref.db_name UNP -_struct_ref.db_code RABP2_HUMAN -_struct_ref.entity_id 1 -_struct_ref.pdbx_db_accession P29373 -_struct_ref.pdbx_align_begin 1 -_struct_ref.pdbx_seq_one_letter_code -;PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTFYIKTSTTVRT -TEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLLKGEGPKTSWTRELTNDGELI -LTMTADDVVCTRVYVRE - -; -_struct_ref.biol_id . -# -_struct_ref_seq.align_id 1 -_struct_ref_seq.ref_id 1 -_struct_ref_seq.pdbx_PDB_id_code 1CBS -_struct_ref_seq.pdbx_strand_id A -_struct_ref_seq.seq_align_beg 1 -_struct_ref_seq.pdbx_seq_align_beg_ins_code ? -_struct_ref_seq.seq_align_end 137 -_struct_ref_seq.pdbx_seq_align_end_ins_code ? -_struct_ref_seq.pdbx_db_accession P29373 -_struct_ref_seq.db_align_beg 1 -_struct_ref_seq.pdbx_db_align_beg_ins_code ? -_struct_ref_seq.db_align_end 137 -_struct_ref_seq.pdbx_db_align_end_ins_code ? -_struct_ref_seq.pdbx_auth_seq_align_beg 1 -_struct_ref_seq.pdbx_auth_seq_align_end 137 -# -loop_ -_chem_comp.id -_chem_comp.type -_chem_comp.mon_nstd_flag -_chem_comp.name -_chem_comp.pdbx_synonyms -_chem_comp.formula -_chem_comp.formula_weight -PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132 -ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119 -PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191 -SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 -GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067 -TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228 -LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197 -ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174 -ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210 -GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130 -LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174 -VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147 -MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207 -ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094 -GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146 -ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104 -THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120 -TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191 -CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154 -REA NON-POLYMER . 'RETINOIC ACID' ? 'C20 H28 O2' 300.440 -HOH NON-POLYMER . WATER ? 'H2 O' 18.015 -# -_exptl.entry_id 1CBS -_exptl.method 'X-RAY DIFFRACTION' -_exptl.crystals_number ? -# -_exptl_crystal.id 1 -_exptl_crystal.density_meas ? -_exptl_crystal.density_Matthews 2.70 -_exptl_crystal.density_percent_sol 54.49 -_exptl_crystal.description ? -# -_diffrn.id 1 -_diffrn.ambient_temp ? -_diffrn.ambient_temp_details ? -_diffrn.crystal_id 1 -# -_diffrn_radiation.diffrn_id 1 -_diffrn_radiation.wavelength_id 1 -_diffrn_radiation.pdbx_monochromatic_or_laue_m_l ? -_diffrn_radiation.monochromator ? -_diffrn_radiation.pdbx_diffrn_protocol ? -_diffrn_radiation.pdbx_scattering_type x-ray -# -_diffrn_radiation_wavelength.id 1 -_diffrn_radiation_wavelength.wavelength . -_diffrn_radiation_wavelength.wt 1.0 -# -_reflns.entry_id 1CBS -_reflns.observed_criterion_sigma_I 3. -_reflns.observed_criterion_sigma_F ? -_reflns.d_resolution_low ? -_reflns.d_resolution_high ? -_reflns.number_obs 14678 -_reflns.number_all ? -_reflns.percent_possible_obs 90.3 -_reflns.pdbx_Rmerge_I_obs ? -_reflns.pdbx_Rsym_value ? -_reflns.pdbx_netI_over_sigmaI ? -_reflns.B_iso_Wilson_estimate ? -_reflns.pdbx_redundancy ? -_reflns.pdbx_ordinal 1 -_reflns.pdbx_diffrn_id 1 -# -_computing.entry_id 1CBS -_computing.pdbx_data_reduction_ii ? -_computing.pdbx_data_reduction_ds ? -_computing.data_collection ? -_computing.structure_solution X-PLOR -_computing.structure_refinement X-PLOR -_computing.pdbx_structure_refinement_method ? -# -_refine.entry_id 1CBS -_refine.ls_number_reflns_obs 14312 -_refine.ls_number_reflns_all ? -_refine.pdbx_ls_sigma_I ? -_refine.pdbx_ls_sigma_F 2. -_refine.pdbx_data_cutoff_high_absF ? -_refine.pdbx_data_cutoff_low_absF ? -_refine.pdbx_data_cutoff_high_rms_absF ? -_refine.ls_d_res_low 8.0 -_refine.ls_d_res_high 1.8 -_refine.ls_percent_reflns_obs 90.3 -_refine.ls_R_factor_obs 0.2000000 -_refine.ls_R_factor_all ? -_refine.ls_R_factor_R_work 0.2000000 -_refine.ls_R_factor_R_free 0.2370000 -_refine.ls_R_factor_R_free_error ? -_refine.ls_R_factor_R_free_error_details ? -_refine.ls_percent_reflns_R_free ? -_refine.ls_number_reflns_R_free ? -_refine.ls_number_parameters ? -_refine.ls_number_restraints ? -_refine.occupancy_min ? -_refine.occupancy_max ? -_refine.B_iso_mean 16.6 -_refine.aniso_B[1][1] ? -_refine.aniso_B[2][2] ? -_refine.aniso_B[3][3] ? -_refine.aniso_B[1][2] ? -_refine.aniso_B[1][3] ? -_refine.aniso_B[2][3] ? -_refine.solvent_model_details ? -_refine.solvent_model_param_ksol ? -_refine.solvent_model_param_bsol ? -_refine.pdbx_ls_cross_valid_method ? -_refine.details ? -_refine.pdbx_starting_model ? -_refine.pdbx_method_to_determine_struct ? -_refine.pdbx_isotropic_thermal_model ? -_refine.pdbx_stereochemistry_target_values ? -_refine.pdbx_stereochem_target_val_spec_case ? -_refine.pdbx_R_Free_selection_details ? -_refine.pdbx_overall_ESU_R ? -_refine.pdbx_overall_ESU_R_Free ? -_refine.overall_SU_ML ? -_refine.overall_SU_B ? -_refine.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine.pdbx_diffrn_id 1 -# -_refine_analyze.entry_id 1CBS -_refine_analyze.Luzzati_coordinate_error_obs 0.2 -_refine_analyze.Luzzati_sigma_a_obs ? -_refine_analyze.Luzzati_d_res_low_obs ? -_refine_analyze.Luzzati_coordinate_error_free ? -_refine_analyze.Luzzati_sigma_a_free ? -_refine_analyze.Luzzati_d_res_low_free ? -_refine_analyze.number_disordered_residues ? -_refine_analyze.occupancy_sum_hydrogen ? -_refine_analyze.occupancy_sum_non_hydrogen ? -_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' -# -_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' -_refine_hist.cycle_id LAST -_refine_hist.pdbx_number_atoms_protein 1091 -_refine_hist.pdbx_number_atoms_nucleic_acid 0 -_refine_hist.pdbx_number_atoms_ligand 22 -_refine_hist.number_atoms_solvent 100 -_refine_hist.number_atoms_total 1213 -_refine_hist.d_res_high 1.8 -_refine_hist.d_res_low 8.0 -# -loop_ -_refine_ls_restr.type -_refine_ls_restr.dev_ideal -_refine_ls_restr.dev_ideal_target -_refine_ls_restr.weight -_refine_ls_restr.number -_refine_ls_restr.pdbx_refine_id -x_bond_d 0.010 ? ? ? 'X-RAY DIFFRACTION' -x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' -x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' -x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' -x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' -x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' -x_angle_deg 1.51 ? ? ? 'X-RAY DIFFRACTION' -x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' -x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' -x_dihedral_angle_d 27.4 ? ? ? 'X-RAY DIFFRACTION' -x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' -x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' -x_improper_angle_d 1.32 ? ? ? 'X-RAY DIFFRACTION' -x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' -x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' -x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' -x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' -x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' -x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' -# -_struct.entry_id 1CBS -_struct.title -;CRYSTAL STRUCTURE OF CELLULAR RETINOIC-ACID-BINDING PROTEINS I AND II IN COMPLEX WITH ALL-TRANS-RETINOIC ACID AND A SYNTHETIC RETINOID -; -_struct.pdbx_descriptor -'CELLULAR RETINOIC-ACID-BINDING PROTEIN TYPE II COMPLEXED WITH ALL-TRANS-RETINOIC ACID (THE PRESUMED PHYSIOLOGICAL LIGAND)' -_struct.pdbx_model_details ? -_struct.pdbx_CASP_flag ? -_struct.pdbx_model_type_details ? -# -_struct_keywords.entry_id 1CBS -_struct_keywords.pdbx_keywords 'RETINOIC-ACID TRANSPORT' -_struct_keywords.text 'RETINOIC-ACID TRANSPORT' -# -loop_ -_struct_asym.id -_struct_asym.pdbx_blank_PDB_chainid_flag -_struct_asym.pdbx_modified -_struct_asym.entity_id -_struct_asym.details -A N N 1 ? -B N N 2 ? -C N N 3 ? -# -_struct_biol.id 1 -# -loop_ -_struct_conf.conf_type_id -_struct_conf.id -_struct_conf.pdbx_PDB_helix_id -_struct_conf.beg_label_comp_id -_struct_conf.beg_label_asym_id -_struct_conf.beg_label_seq_id -_struct_conf.pdbx_beg_PDB_ins_code -_struct_conf.end_label_comp_id -_struct_conf.end_label_asym_id -_struct_conf.end_label_seq_id -_struct_conf.pdbx_end_PDB_ins_code -_struct_conf.beg_auth_comp_id -_struct_conf.beg_auth_asym_id -_struct_conf.beg_auth_seq_id -_struct_conf.end_auth_comp_id -_struct_conf.end_auth_asym_id -_struct_conf.end_auth_seq_id -_struct_conf.pdbx_PDB_helix_class -_struct_conf.details -_struct_conf.pdbx_PDB_helix_length -HELX_P HELX_P1 1 ASN A 14 ? LEU A 22 ? ASN A 14 LEU A 22 1 ? 9 -HELX_P HELX_P2 2 ASN A 25 ? SER A 37 ? ASN A 25 SER A 37 1 ? 13 -# -_struct_conf_type.id HELX_P -_struct_conf_type.criteria ? -_struct_conf_type.reference ? -# -_struct_sheet.id A -_struct_sheet.type ? -_struct_sheet.number_strands 10 -_struct_sheet.details ? -# -loop_ -_struct_sheet_order.sheet_id -_struct_sheet_order.range_id_1 -_struct_sheet_order.range_id_2 -_struct_sheet_order.offset -_struct_sheet_order.sense -A 1 2 ? anti-parallel -A 2 3 ? anti-parallel -A 3 4 ? anti-parallel -A 4 5 ? anti-parallel -A 5 6 ? anti-parallel -A 6 7 ? anti-parallel -A 7 8 ? anti-parallel -A 8 9 ? anti-parallel -A 9 10 ? anti-parallel -# -loop_ -_struct_sheet_range.sheet_id -_struct_sheet_range.id -_struct_sheet_range.beg_label_comp_id -_struct_sheet_range.beg_label_asym_id -_struct_sheet_range.beg_label_seq_id -_struct_sheet_range.pdbx_beg_PDB_ins_code -_struct_sheet_range.end_label_comp_id -_struct_sheet_range.end_label_asym_id -_struct_sheet_range.end_label_seq_id -_struct_sheet_range.pdbx_end_PDB_ins_code -_struct_sheet_range.symmetry -_struct_sheet_range.beg_auth_comp_id -_struct_sheet_range.beg_auth_asym_id -_struct_sheet_range.beg_auth_seq_id -_struct_sheet_range.end_auth_comp_id -_struct_sheet_range.end_auth_asym_id -_struct_sheet_range.end_auth_seq_id -A 1 THR A 60 ? LYS A 66 ? ? THR A 60 LYS A 66 -A 2 THR A 49 ? SER A 55 ? ? THR A 49 SER A 55 -A 3 ALA A 40 ? GLU A 46 ? ? ALA A 40 GLU A 46 -A 4 GLY A 5 ? GLU A 13 ? ? GLY A 5 GLU A 13 -A 5 VAL A 128 ? ARG A 136 ? ? VAL A 128 ARG A 136 -A 6 LEU A 119 ? ALA A 125 ? ? LEU A 119 ALA A 125 -A 7 THR A 107 ? LEU A 113 ? ? THR A 107 LEU A 113 -A 8 LYS A 92 ? LEU A 99 ? ? LYS A 92 LEU A 99 -A 9 PRO A 80 ? SER A 89 ? ? PRO A 80 SER A 89 -A 10 PHE A 71 ? GLN A 74 ? ? PHE A 71 GLN A 74 -# -loop_ -_pdbx_struct_sheet_hbond.sheet_id -_pdbx_struct_sheet_hbond.range_id_1 -_pdbx_struct_sheet_hbond.range_id_2 -_pdbx_struct_sheet_hbond.range_1_label_atom_id -_pdbx_struct_sheet_hbond.range_1_label_comp_id -_pdbx_struct_sheet_hbond.range_1_label_asym_id -_pdbx_struct_sheet_hbond.range_1_label_seq_id -_pdbx_struct_sheet_hbond.range_1_PDB_ins_code -_pdbx_struct_sheet_hbond.range_1_auth_atom_id -_pdbx_struct_sheet_hbond.range_1_auth_comp_id -_pdbx_struct_sheet_hbond.range_1_auth_asym_id -_pdbx_struct_sheet_hbond.range_1_auth_seq_id -_pdbx_struct_sheet_hbond.range_2_label_atom_id -_pdbx_struct_sheet_hbond.range_2_label_comp_id -_pdbx_struct_sheet_hbond.range_2_label_asym_id -_pdbx_struct_sheet_hbond.range_2_label_seq_id -_pdbx_struct_sheet_hbond.range_2_PDB_ins_code -_pdbx_struct_sheet_hbond.range_2_auth_atom_id -_pdbx_struct_sheet_hbond.range_2_auth_comp_id -_pdbx_struct_sheet_hbond.range_2_auth_asym_id -_pdbx_struct_sheet_hbond.range_2_auth_seq_id -A 1 2 O PHE A 65 ? O PHE A 65 N PHE A 50 ? N PHE A 50 -A 2 3 N SER A 55 ? N SER A 55 O ALA A 40 ? O ALA A 40 -A 3 4 N ILE A 43 ? N ILE A 43 O GLY A 5 ? O GLY A 5 -A 4 5 N GLU A 13 ? N GLU A 13 O THR A 131 ? O THR A 131 -A 5 6 N TYR A 134 ? N TYR A 134 O LEU A 119 ? O LEU A 119 -A 6 7 N THR A 124 ? N THR A 124 O SER A 108 ? O SER A 108 -A 7 8 O ARG A 111 ? O ARG A 111 N MET A 93 ? N MET A 93 -A 8 9 O LYS A 98 ? O LYS A 98 N LYS A 82 ? N LYS A 82 -A 9 10 N SER A 83 ? N SER A 83 O PHE A 71 ? O PHE A 71 -# -_struct_site.id AC1 -_struct_site.details 'BINDING SITE FOR RESIDUE REA A 200' -_struct_site.pdbx_evidence_code SOFTWARE -# -loop_ -_struct_site_gen.id -_struct_site_gen.site_id -_struct_site_gen.pdbx_num_res -_struct_site_gen.label_comp_id -_struct_site_gen.label_asym_id -_struct_site_gen.label_seq_id -_struct_site_gen.pdbx_auth_ins_code -_struct_site_gen.auth_comp_id -_struct_site_gen.auth_asym_id -_struct_site_gen.auth_seq_id -_struct_site_gen.label_atom_id -_struct_site_gen.label_alt_id -_struct_site_gen.symmetry -_struct_site_gen.details -1 AC1 10 GLU A 13 ? GLU A 13 . . 3_655 ? -2 AC1 10 ALA A 32 ? ALA A 32 . . 1_555 ? -3 AC1 10 THR A 54 ? THR A 54 . . 1_555 ? -4 AC1 10 VAL A 58 ? VAL A 58 . . 1_555 ? -5 AC1 10 VAL A 76 ? VAL A 76 . . 1_555 ? -6 AC1 10 LEU A 121 ? LEU A 121 . . 1_555 ? -7 AC1 10 ARG A 132 ? ARG A 132 . . 1_555 ? -8 AC1 10 TYR A 134 ? TYR A 134 . . 1_555 ? -9 AC1 10 HOH C . ? HOH A 309 . . 1_555 ? -10 AC1 10 HOH C . ? HOH A 343 . . 1_555 ? -# -_database_PDB_matrix.entry_id 1CBS -_database_PDB_matrix.origx[1][1] 1.000000 -_database_PDB_matrix.origx[1][2] 0.000000 -_database_PDB_matrix.origx[1][3] 0.000000 -_database_PDB_matrix.origx[2][1] 0.000000 -_database_PDB_matrix.origx[2][2] 1.000000 -_database_PDB_matrix.origx[2][3] 0.000000 -_database_PDB_matrix.origx[3][1] 0.000000 -_database_PDB_matrix.origx[3][2] 0.000000 -_database_PDB_matrix.origx[3][3] 1.000000 -_database_PDB_matrix.origx_vector[1] 0.00000 -_database_PDB_matrix.origx_vector[2] 0.00000 -_database_PDB_matrix.origx_vector[3] 0.00000 -# -_atom_sites.entry_id 1CBS -_atom_sites.Cartn_transform_axes ? -_atom_sites.fract_transf_matrix[1][1] 0.021906 -_atom_sites.fract_transf_matrix[1][2] 0.000000 -_atom_sites.fract_transf_matrix[1][3] 0.000000 -_atom_sites.fract_transf_matrix[2][1] 0.000000 -_atom_sites.fract_transf_matrix[2][2] 0.021026 -_atom_sites.fract_transf_matrix[2][3] 0.000000 -_atom_sites.fract_transf_matrix[3][1] 0.000000 -_atom_sites.fract_transf_matrix[3][2] 0.000000 -_atom_sites.fract_transf_matrix[3][3] 0.012885 -_atom_sites.fract_transf_vector[1] 0.00000 -_atom_sites.fract_transf_vector[2] 0.00000 -_atom_sites.fract_transf_vector[3] 0.00000 -# -loop_ -_atom_type.symbol -N -C -O -S -# -loop_ -_atom_site.group_PDB -_atom_site.id -_atom_site.type_symbol -_atom_site.label_atom_id -_atom_site.label_alt_id -_atom_site.label_comp_id -_atom_site.label_asym_id -_atom_site.label_entity_id -_atom_site.label_seq_id -_atom_site.pdbx_PDB_ins_code -_atom_site.Cartn_x -_atom_site.Cartn_y -_atom_site.Cartn_z -_atom_site.occupancy -_atom_site.B_iso_or_equiv -_atom_site.Cartn_x_esd -_atom_site.Cartn_y_esd -_atom_site.Cartn_z_esd -_atom_site.occupancy_esd -_atom_site.B_iso_or_equiv_esd -_atom_site.pdbx_formal_charge -_atom_site.auth_seq_id -_atom_site.auth_comp_id -_atom_site.auth_asym_id -_atom_site.auth_atom_id -_atom_site.pdbx_PDB_model_num -ATOM 1 N N . PRO A 1 1 ? 16.979 13.301 44.555 1.00 30.05 ? ? ? ? ? ? 1 PRO A N 1 -ATOM 2 C CA . PRO A 1 1 ? 18.150 13.525 43.680 1.00 28.82 ? ? ? ? ? ? 1 PRO A CA 1 -ATOM 3 C C . PRO A 1 1 ? 18.656 14.966 43.784 1.00 26.59 ? ? ? ? ? ? 1 PRO A C 1 -ATOM 4 O O . PRO A 1 1 ? 17.890 15.889 44.078 1.00 26.84 ? ? ? ? ? ? 1 PRO A O 1 -ATOM 5 C CB . PRO A 1 1 ? 17.678 13.270 42.255 1.00 29.24 ? ? ? ? ? ? 1 PRO A CB 1 -ATOM 6 C CG . PRO A 1 1 ? 16.248 13.734 42.347 1.00 29.29 ? ? ? ? ? ? 1 PRO A CG 1 -ATOM 7 C CD . PRO A 1 1 ? 15.762 13.216 43.724 1.00 30.71 ? ? ? ? ? ? 1 PRO A CD 1 -ATOM 8 N N . ASN A 1 2 ? 19.957 15.139 43.558 1.00 24.04 ? ? ? ? ? ? 2 ASN A N 1 -ATOM 9 C CA . ASN A 1 2 ? 20.576 16.457 43.578 1.00 20.79 ? ? ? ? ? ? 2 ASN A CA 1 -ATOM 10 C C . ASN A 1 2 ? 21.301 16.714 42.262 1.00 16.75 ? ? ? ? ? ? 2 ASN A C 1 -ATOM 11 O O . ASN A 1 2 ? 22.402 16.215 42.028 1.00 15.23 ? ? ? ? ? ? 2 ASN A O 1 -ATOM 12 C CB . ASN A 1 2 ? 21.559 16.620 44.724 1.00 22.81 ? ? ? ? ? ? 2 ASN A CB 1 -ATOM 13 C CG . ASN A 1 2 ? 22.240 17.968 44.685 1.00 24.29 ? ? ? ? ? ? 2 ASN A CG 1 -ATOM 14 O OD1 . ASN A 1 2 ? 21.612 18.984 44.358 1.00 21.87 ? ? ? ? ? ? 2 ASN A OD1 1 -ATOM 15 N ND2 . ASN A 1 2 ? 23.537 17.983 44.966 1.00 27.94 ? ? ? ? ? ? 2 ASN A ND2 1 -ATOM 16 N N . PHE A 1 3 ? 20.637 17.477 41.402 1.00 14.69 ? ? ? ? ? ? 3 PHE A N 1 -ATOM 17 C CA . PHE A 1 3 ? 21.144 17.838 40.087 1.00 12.62 ? ? ? ? ? ? 3 PHE A CA 1 -ATOM 18 C C . PHE A 1 3 ? 22.152 18.987 40.140 1.00 12.43 ? ? ? ? ? ? 3 PHE A C 1 -ATOM 19 O O . PHE A 1 3 ? 22.796 19.289 39.136 1.00 12.12 ? ? ? ? ? ? 3 PHE A O 1 -ATOM 20 C CB . PHE A 1 3 ? 19.970 18.262 39.188 1.00 10.74 ? ? ? ? ? ? 3 PHE A CB 1 -ATOM 21 C CG . PHE A 1 3 ? 19.073 17.128 38.750 1.00 11.85 ? ? ? ? ? ? 3 PHE A CG 1 -ATOM 22 C CD1 . PHE A 1 3 ? 18.066 16.646 39.581 1.00 10.90 ? ? ? ? ? ? 3 PHE A CD1 1 -ATOM 23 C CD2 . PHE A 1 3 ? 19.189 16.588 37.475 1.00 13.26 ? ? ? ? ? ? 3 PHE A CD2 1 -ATOM 24 C CE1 . PHE A 1 3 ? 17.200 15.662 39.149 1.00 9.12 ? ? ? ? ? ? 3 PHE A CE1 1 -ATOM 25 C CE2 . PHE A 1 3 ? 18.312 15.594 37.041 1.00 11.76 ? ? ? ? ? ? 3 PHE A CE2 1 -ATOM 26 C CZ . PHE A 1 3 ? 17.324 15.137 37.878 1.00 10.30 ? ? ? ? ? ? 3 PHE A CZ 1 -ATOM 27 N N . SER A 1 4 ? 22.282 19.630 41.299 1.00 11.24 ? ? ? ? ? ? 4 SER A N 1 -ATOM 28 C CA . SER A 1 4 ? 23.170 20.780 41.464 1.00 11.30 ? ? ? ? ? ? 4 SER A CA 1 -ATOM 29 C C . SER A 1 4 ? 24.627 20.568 41.091 1.00 10.39 ? ? ? ? ? ? 4 SER A C 1 -ATOM 30 O O . SER A 1 4 ? 25.201 19.532 41.384 1.00 10.24 ? ? ? ? ? ? 4 SER A O 1 -ATOM 31 C CB . SER A 1 4 ? 23.112 21.301 42.906 1.00 13.53 ? ? ? ? ? ? 4 SER A CB 1 -ATOM 32 O OG . SER A 1 4 ? 21.821 21.787 43.240 1.00 16.76 ? ? ? ? ? ? 4 SER A OG 1 -ATOM 33 N N . GLY A 1 5 ? 25.224 21.572 40.460 1.00 9.87 ? ? ? ? ? ? 5 GLY A N 1 -ATOM 34 C CA . GLY A 1 5 ? 26.628 21.486 40.103 1.00 10.86 ? ? ? ? ? ? 5 GLY A CA 1 -ATOM 35 C C . GLY A 1 5 ? 26.985 22.158 38.794 1.00 11.21 ? ? ? ? ? ? 5 GLY A C 1 -ATOM 36 O O . GLY A 1 5 ? 26.123 22.761 38.142 1.00 9.91 ? ? ? ? ? ? 5 GLY A O 1 -ATOM 37 N N . ASN A 1 6 ? 28.277 22.142 38.475 1.00 10.41 ? ? ? ? ? ? 6 ASN A N 1 -ATOM 38 C CA . ASN A 1 6 ? 28.796 22.676 37.211 1.00 11.06 ? ? ? ? ? ? 6 ASN A CA 1 -ATOM 39 C C . ASN A 1 6 ? 29.117 21.435 36.378 1.00 10.33 ? ? ? ? ? ? 6 ASN A C 1 -ATOM 40 O O . ASN A 1 6 ? 29.947 20.603 36.754 1.00 11.28 ? ? ? ? ? ? 6 ASN A O 1 -ATOM 41 C CB . ASN A 1 6 ? 30.023 23.548 37.445 1.00 12.95 ? ? ? ? ? ? 6 ASN A CB 1 -ATOM 42 C CG . ASN A 1 6 ? 29.675 24.816 38.200 1.00 18.08 ? ? ? ? ? ? 6 ASN A CG 1 -ATOM 43 O OD1 . ASN A 1 6 ? 29.022 25.708 37.665 1.00 19.52 ? ? ? ? ? ? 6 ASN A OD1 1 -ATOM 44 N ND2 . ASN A 1 6 ? 30.047 24.872 39.467 1.00 21.23 ? ? ? ? ? ? 6 ASN A ND2 1 -ATOM 45 N N . TRP A 1 7 ? 28.399 21.289 35.272 1.00 8.66 ? ? ? ? ? ? 7 TRP A N 1 -ATOM 46 C CA . TRP A 1 7 ? 28.518 20.119 34.424 1.00 8.74 ? ? ? ? ? ? 7 TRP A CA 1 -ATOM 47 C C . TRP A 1 7 ? 29.246 20.352 33.092 1.00 9.63 ? ? ? ? ? ? 7 TRP A C 1 -ATOM 48 O O . TRP A 1 7 ? 29.064 21.389 32.440 1.00 9.45 ? ? ? ? ? ? 7 TRP A O 1 -ATOM 49 C CB . TRP A 1 7 ? 27.115 19.563 34.152 1.00 8.00 ? ? ? ? ? ? 7 TRP A CB 1 -ATOM 50 C CG . TRP A 1 7 ? 26.325 19.198 35.391 1.00 8.01 ? ? ? ? ? ? 7 TRP A CG 1 -ATOM 51 C CD1 . TRP A 1 7 ? 25.556 20.031 36.159 1.00 8.29 ? ? ? ? ? ? 7 TRP A CD1 1 -ATOM 52 C CD2 . TRP A 1 7 ? 26.174 17.885 35.947 1.00 7.60 ? ? ? ? ? ? 7 TRP A CD2 1 -ATOM 53 N NE1 . TRP A 1 7 ? 24.922 19.308 37.156 1.00 9.20 ? ? ? ? ? ? 7 TRP A NE1 1 -ATOM 54 C CE2 . TRP A 1 7 ? 25.286 17.987 37.046 1.00 8.73 ? ? ? ? ? ? 7 TRP A CE2 1 -ATOM 55 C CE3 . TRP A 1 7 ? 26.694 16.625 35.618 1.00 6.99 ? ? ? ? ? ? 7 TRP A CE3 1 -ATOM 56 C CZ2 . TRP A 1 7 ? 24.909 16.876 37.815 1.00 7.67 ? ? ? ? ? ? 7 TRP A CZ2 1 -ATOM 57 C CZ3 . TRP A 1 7 ? 26.320 15.527 36.380 1.00 7.58 ? ? ? ? ? ? 7 TRP A CZ3 1 -ATOM 58 C CH2 . TRP A 1 7 ? 25.433 15.663 37.468 1.00 5.92 ? ? ? ? ? ? 7 TRP A CH2 1 -ATOM 59 N N . LYS A 1 8 ? 30.052 19.368 32.702 1.00 9.39 ? ? ? ? ? ? 8 LYS A N 1 -ATOM 60 C CA . LYS A 1 8 ? 30.802 19.424 31.450 1.00 11.56 ? ? ? ? ? ? 8 LYS A CA 1 -ATOM 61 C C . LYS A 1 8 ? 30.342 18.243 30.611 1.00 10.56 ? ? ? ? ? ? 8 LYS A C 1 -ATOM 62 O O . LYS A 1 8 ? 30.091 17.158 31.138 1.00 10.14 ? ? ? ? ? ? 8 LYS A O 1 -ATOM 63 C CB . LYS A 1 8 ? 32.308 19.360 31.710 1.00 15.20 ? ? ? ? ? ? 8 LYS A CB 1 -ATOM 64 C CG . LYS A 1 8 ? 32.785 18.080 32.313 1.00 18.52 ? ? ? ? ? ? 8 LYS A CG 1 -ATOM 65 C CD . LYS A 1 8 ? 34.263 18.182 32.618 1.00 26.26 ? ? ? ? ? ? 8 LYS A CD 1 -ATOM 66 C CE . LYS A 1 8 ? 35.091 18.499 31.378 1.00 29.22 ? ? ? ? ? ? 8 LYS A CE 1 -ATOM 67 N NZ . LYS A 1 8 ? 35.067 17.393 30.369 1.00 32.48 ? ? ? ? ? ? 8 LYS A NZ 1 -ATOM 68 N N . ILE A 1 9 ? 30.222 18.447 29.308 1.00 8.21 ? ? ? ? ? ? 9 ILE A N 1 -ATOM 69 C CA . ILE A 1 9 ? 29.739 17.384 28.441 1.00 8.08 ? ? ? ? ? ? 9 ILE A CA 1 -ATOM 70 C C . ILE A 1 9 ? 30.798 16.325 28.117 1.00 7.86 ? ? ? ? ? ? 9 ILE A C 1 -ATOM 71 O O . ILE A 1 9 ? 31.990 16.635 28.028 1.00 8.38 ? ? ? ? ? ? 9 ILE A O 1 -ATOM 72 C CB . ILE A 1 9 ? 29.148 17.997 27.144 1.00 10.70 ? ? ? ? ? ? 9 ILE A CB 1 -ATOM 73 C CG1 . ILE A 1 9 ? 28.285 16.981 26.401 1.00 10.95 ? ? ? ? ? ? 9 ILE A CG1 1 -ATOM 74 C CG2 . ILE A 1 9 ? 30.261 18.500 26.243 1.00 10.70 ? ? ? ? ? ? 9 ILE A CG2 1 -ATOM 75 C CD1 . ILE A 1 9 ? 27.586 17.597 25.207 1.00 13.23 ? ? ? ? ? ? 9 ILE A CD1 1 -ATOM 76 N N . ILE A 1 10 ? 30.373 15.067 27.995 1.00 7.08 ? ? ? ? ? ? 10 ILE A N 1 -ATOM 77 C CA . ILE A 1 10 ? 31.288 13.988 27.656 1.00 7.45 ? ? ? ? ? ? 10 ILE A CA 1 -ATOM 78 C C . ILE A 1 10 ? 30.812 13.201 26.441 1.00 8.49 ? ? ? ? ? ? 10 ILE A C 1 -ATOM 79 O O . ILE A 1 10 ? 31.561 12.397 25.892 1.00 9.49 ? ? ? ? ? ? 10 ILE A O 1 -ATOM 80 C CB . ILE A 1 10 ? 31.586 13.023 28.847 1.00 10.28 ? ? ? ? ? ? 10 ILE A CB 1 -ATOM 81 C CG1 . ILE A 1 10 ? 30.304 12.393 29.382 1.00 10.51 ? ? ? ? ? ? 10 ILE A CG1 1 -ATOM 82 C CG2 . ILE A 1 10 ? 32.349 13.756 29.963 1.00 10.10 ? ? ? ? ? ? 10 ILE A CG2 1 -ATOM 83 C CD1 . ILE A 1 10 ? 30.578 11.242 30.325 1.00 12.18 ? ? ? ? ? ? 10 ILE A CD1 1 -ATOM 84 N N . ARG A 1 11 ? 29.566 13.419 26.030 1.00 7.59 ? ? ? ? ? ? 11 ARG A N 1 -ATOM 85 C CA . ARG A 1 11 ? 29.015 12.742 24.851 1.00 8.70 ? ? ? ? ? ? 11 ARG A CA 1 -ATOM 86 C C . ARG A 1 11 ? 27.821 13.500 24.290 1.00 9.41 ? ? ? ? ? ? 11 ARG A C 1 -ATOM 87 O O . ARG A 1 11 ? 26.990 14.004 25.043 1.00 9.84 ? ? ? ? ? ? 11 ARG A O 1 -ATOM 88 C CB . ARG A 1 11 ? 28.563 11.316 25.184 1.00 8.07 ? ? ? ? ? ? 11 ARG A CB 1 -ATOM 89 C CG . ARG A 1 11 ? 27.912 10.616 23.998 1.00 12.26 ? ? ? ? ? ? 11 ARG A CG 1 -ATOM 90 C CD . ARG A 1 11 ? 27.234 9.340 24.394 1.00 13.46 ? ? ? ? ? ? 11 ARG A CD 1 -ATOM 91 N NE . ARG A 1 11 ? 28.157 8.304 24.847 1.00 15.44 ? ? ? ? ? ? 11 ARG A NE 1 -ATOM 92 C CZ . ARG A 1 11 ? 28.815 7.470 24.037 1.00 19.59 ? ? ? ? ? ? 11 ARG A CZ 1 -ATOM 93 N NH1 . ARG A 1 11 ? 28.677 7.559 22.714 1.00 19.40 ? ? ? ? ? ? 11 ARG A NH1 1 -ATOM 94 N NH2 . ARG A 1 11 ? 29.521 6.467 24.547 1.00 17.50 ? ? ? ? ? ? 11 ARG A NH2 1 -ATOM 95 N N . SER A 1 12 ? 27.748 13.594 22.965 1.00 8.84 ? ? ? ? ? ? 12 SER A N 1 -ATOM 96 C CA . SER A 1 12 ? 26.621 14.245 22.310 1.00 8.61 ? ? ? ? ? ? 12 SER A CA 1 -ATOM 97 C C . SER A 1 12 ? 26.278 13.431 21.063 1.00 9.48 ? ? ? ? ? ? 12 SER A C 1 -ATOM 98 O O . SER A 1 12 ? 27.159 13.147 20.250 1.00 9.84 ? ? ? ? ? ? 12 SER A O 1 -ATOM 99 C CB . SER A 1 12 ? 26.966 15.676 21.925 1.00 9.02 ? ? ? ? ? ? 12 SER A CB 1 -ATOM 100 O OG . SER A 1 12 ? 25.863 16.285 21.273 1.00 11.97 ? ? ? ? ? ? 12 SER A OG 1 -ATOM 101 N N . GLU A 1 13 ? 25.016 13.038 20.924 1.00 7.59 ? ? ? ? ? ? 13 GLU A N 1 -ATOM 102 C CA . GLU A 1 13 ? 24.586 12.258 19.768 1.00 9.67 ? ? ? ? ? ? 13 GLU A CA 1 -ATOM 103 C C . GLU A 1 13 ? 23.368 12.887 19.118 1.00 9.06 ? ? ? ? ? ? 13 GLU A C 1 -ATOM 104 O O . GLU A 1 13 ? 22.457 13.343 19.815 1.00 7.34 ? ? ? ? ? ? 13 GLU A O 1 -ATOM 105 C CB . GLU A 1 13 ? 24.185 10.833 20.184 1.00 9.72 ? ? ? ? ? ? 13 GLU A CB 1 -ATOM 106 C CG . GLU A 1 13 ? 25.257 10.018 20.895 1.00 15.17 ? ? ? ? ? ? 13 GLU A CG 1 -ATOM 107 C CD . GLU A 1 13 ? 26.262 9.340 19.954 1.00 18.75 ? ? ? ? ? ? 13 GLU A CD 1 -ATOM 108 O OE1 . GLU A 1 13 ? 26.031 9.310 18.726 1.00 18.53 ? ? ? ? ? ? 13 GLU A OE1 1 -ATOM 109 O OE2 . GLU A 1 13 ? 27.286 8.822 20.457 1.00 19.23 ? ? ? ? ? ? 13 GLU A OE2 1 -ATOM 110 N N . ASN A 1 14 ? 23.363 12.919 17.786 1.00 8.79 ? ? ? ? ? ? 14 ASN A N 1 -ATOM 111 C CA . ASN A 1 14 ? 22.202 13.408 17.025 1.00 8.29 ? ? ? ? ? ? 14 ASN A CA 1 -ATOM 112 C C . ASN A 1 14 ? 21.813 14.896 17.153 1.00 7.35 ? ? ? ? ? ? 14 ASN A C 1 -ATOM 113 O O . ASN A 1 14 ? 20.681 15.245 16.860 1.00 7.00 ? ? ? ? ? ? 14 ASN A O 1 -ATOM 114 C CB . ASN A 1 14 ? 20.989 12.522 17.383 1.00 7.23 ? ? ? ? ? ? 14 ASN A CB 1 -ATOM 115 C CG . ASN A 1 14 ? 20.358 11.833 16.172 1.00 9.38 ? ? ? ? ? ? 14 ASN A CG 1 -ATOM 116 O OD1 . ASN A 1 14 ? 20.996 11.670 15.128 1.00 10.37 ? ? ? ? ? ? 14 ASN A OD1 1 -ATOM 117 N ND2 . ASN A 1 14 ? 19.106 11.436 16.310 1.00 6.35 ? ? ? ? ? ? 14 ASN A ND2 1 -ATOM 118 N N . PHE A 1 15 ? 22.734 15.777 17.536 1.00 7.26 ? ? ? ? ? ? 15 PHE A N 1 -ATOM 119 C CA . PHE A 1 15 ? 22.385 17.198 17.681 1.00 9.06 ? ? ? ? ? ? 15 PHE A CA 1 -ATOM 120 C C . PHE A 1 15 ? 22.041 17.878 16.358 1.00 9.15 ? ? ? ? ? ? 15 PHE A C 1 -ATOM 121 O O . PHE A 1 15 ? 21.041 18.578 16.265 1.00 8.64 ? ? ? ? ? ? 15 PHE A O 1 -ATOM 122 C CB . PHE A 1 15 ? 23.497 17.990 18.379 1.00 10.05 ? ? ? ? ? ? 15 PHE A CB 1 -ATOM 123 C CG . PHE A 1 15 ? 23.102 19.397 18.746 1.00 10.57 ? ? ? ? ? ? 15 PHE A CG 1 -ATOM 124 C CD1 . PHE A 1 15 ? 22.032 19.633 19.605 1.00 13.39 ? ? ? ? ? ? 15 PHE A CD1 1 -ATOM 125 C CD2 . PHE A 1 15 ? 23.813 20.485 18.254 1.00 11.47 ? ? ? ? ? ? 15 PHE A CD2 1 -ATOM 126 C CE1 . PHE A 1 15 ? 21.678 20.929 19.968 1.00 13.52 ? ? ? ? ? ? 15 PHE A CE1 1 -ATOM 127 C CE2 . PHE A 1 15 ? 23.467 21.784 18.609 1.00 11.60 ? ? ? ? ? ? 15 PHE A CE2 1 -ATOM 128 C CZ . PHE A 1 15 ? 22.399 22.006 19.469 1.00 13.52 ? ? ? ? ? ? 15 PHE A CZ 1 -ATOM 129 N N . GLU A 1 16 ? 22.878 17.699 15.342 1.00 11.17 ? ? ? ? ? ? 16 GLU A N 1 -ATOM 130 C CA . GLU A 1 16 ? 22.583 18.313 14.053 1.00 12.58 ? ? ? ? ? ? 16 GLU A CA 1 -ATOM 131 C C . GLU A 1 16 ? 21.271 17.797 13.468 1.00 11.71 ? ? ? ? ? ? 16 GLU A C 1 -ATOM 132 O O . GLU A 1 16 ? 20.503 18.567 12.888 1.00 12.66 ? ? ? ? ? ? 16 GLU A O 1 -ATOM 133 C CB . GLU A 1 16 ? 23.711 18.081 13.060 1.00 15.91 ? ? ? ? ? ? 16 GLU A CB 1 -ATOM 134 C CG . GLU A 1 16 ? 23.274 18.337 11.626 1.00 21.31 ? ? ? ? ? ? 16 GLU A CG 1 -ATOM 135 C CD . GLU A 1 16 ? 24.376 18.878 10.757 1.00 25.39 ? ? ? ? ? ? 16 GLU A CD 1 -ATOM 136 O OE1 . GLU A 1 16 ? 25.526 18.984 11.240 1.00 27.92 ? ? ? ? ? ? 16 GLU A OE1 1 -ATOM 137 O OE2 . GLU A 1 16 ? 24.084 19.213 9.588 1.00 28.60 ? ? ? ? ? ? 16 GLU A OE2 1 -ATOM 138 N N . GLU A 1 17 ? 21.018 16.497 13.619 1.00 11.67 ? ? ? ? ? ? 17 GLU A N 1 -ATOM 139 C CA . GLU A 1 17 ? 19.785 15.878 13.116 1.00 13.65 ? ? ? ? ? ? 17 GLU A CA 1 -ATOM 140 C C . GLU A 1 17 ? 18.529 16.490 13.767 1.00 13.48 ? ? ? ? ? ? 17 GLU A C 1 -ATOM 141 O O . GLU A 1 17 ? 17.490 16.662 13.115 1.00 11.68 ? ? ? ? ? ? 17 GLU A O 1 -ATOM 142 C CB . GLU A 1 17 ? 19.811 14.361 13.325 1.00 17.06 ? ? ? ? ? ? 17 GLU A CB 1 -ATOM 143 C CG . GLU A 1 17 ? 20.806 13.602 12.430 1.00 23.45 ? ? ? ? ? ? 17 GLU A CG 1 -ATOM 144 C CD . GLU A 1 17 ? 22.279 13.624 12.909 1.00 27.80 ? ? ? ? ? ? 17 GLU A CD 1 -ATOM 145 O OE1 . GLU A 1 17 ? 22.637 14.338 13.881 1.00 26.52 ? ? ? ? ? ? 17 GLU A OE1 1 -ATOM 146 O OE2 . GLU A 1 17 ? 23.097 12.897 12.291 1.00 31.80 ? ? ? ? ? ? 17 GLU A OE2 1 -ATOM 147 N N . LEU A 1 18 ? 18.640 16.834 15.048 1.00 10.82 ? ? ? ? ? ? 18 LEU A N 1 -ATOM 148 C CA . LEU A 1 18 ? 17.547 17.468 15.777 1.00 9.45 ? ? ? ? ? ? 18 LEU A CA 1 -ATOM 149 C C . LEU A 1 18 ? 17.302 18.849 15.155 1.00 9.27 ? ? ? ? ? ? 18 LEU A C 1 -ATOM 150 O O . LEU A 1 18 ? 16.153 19.246 14.927 1.00 9.04 ? ? ? ? ? ? 18 LEU A O 1 -ATOM 151 C CB . LEU A 1 18 ? 17.931 17.644 17.253 1.00 9.77 ? ? ? ? ? ? 18 LEU A CB 1 -ATOM 152 C CG . LEU A 1 18 ? 16.921 18.358 18.163 1.00 11.36 ? ? ? ? ? ? 18 LEU A CG 1 -ATOM 153 C CD1 . LEU A 1 18 ? 15.817 17.402 18.554 1.00 13.85 ? ? ? ? ? ? 18 LEU A CD1 1 -ATOM 154 C CD2 . LEU A 1 18 ? 17.616 18.876 19.409 1.00 12.69 ? ? ? ? ? ? 18 LEU A CD2 1 -ATOM 155 N N . LEU A 1 19 ? 18.387 19.568 14.864 1.00 10.75 ? ? ? ? ? ? 19 LEU A N 1 -ATOM 156 C CA . LEU A 1 19 ? 18.275 20.906 14.276 1.00 11.15 ? ? ? ? ? ? 19 LEU A CA 1 -ATOM 157 C C . LEU A 1 19 ? 17.671 20.873 12.874 1.00 12.52 ? ? ? ? ? ? 19 LEU A C 1 -ATOM 158 O O . LEU A 1 19 ? 16.932 21.777 12.485 1.00 10.05 ? ? ? ? ? ? 19 LEU A O 1 -ATOM 159 C CB . LEU A 1 19 ? 19.631 21.616 14.263 1.00 12.01 ? ? ? ? ? ? 19 LEU A CB 1 -ATOM 160 C CG . LEU A 1 19 ? 20.282 21.963 15.614 1.00 10.42 ? ? ? ? ? ? 19 LEU A CG 1 -ATOM 161 C CD1 . LEU A 1 19 ? 21.560 22.763 15.369 1.00 13.01 ? ? ? ? ? ? 19 LEU A CD1 1 -ATOM 162 C CD2 . LEU A 1 19 ? 19.312 22.742 16.513 1.00 11.45 ? ? ? ? ? ? 19 LEU A CD2 1 -ATOM 163 N N . LYS A 1 20 ? 17.944 19.795 12.150 1.00 14.41 ? ? ? ? ? ? 20 LYS A N 1 -ATOM 164 C CA . LYS A 1 20 ? 17.427 19.628 10.800 1.00 16.54 ? ? ? ? ? ? 20 LYS A CA 1 -ATOM 165 C C . LYS A 1 20 ? 15.902 19.512 10.832 1.00 16.17 ? ? ? ? ? ? 20 LYS A C 1 -ATOM 166 O O . LYS A 1 20 ? 15.201 20.164 10.053 1.00 15.90 ? ? ? ? ? ? 20 LYS A O 1 -ATOM 167 C CB . LYS A 1 20 ? 18.048 18.390 10.157 1.00 20.07 ? ? ? ? ? ? 20 LYS A CB 1 -ATOM 168 C CG . LYS A 1 20 ? 18.592 18.643 8.765 1.00 26.61 ? ? ? ? ? ? 20 LYS A CG 1 -ATOM 169 C CD . LYS A 1 20 ? 18.960 17.349 8.027 1.00 30.95 ? ? ? ? ? ? 20 LYS A CD 1 -ATOM 170 C CE . LYS A 1 20 ? 20.226 16.690 8.579 1.00 35.68 ? ? ? ? ? ? 20 LYS A CE 1 -ATOM 171 N NZ . LYS A 1 20 ? 21.485 17.466 8.342 1.00 39.27 ? ? ? ? ? ? 20 LYS A NZ 1 -ATOM 172 N N . VAL A 1 21 ? 15.395 18.700 11.759 1.00 15.31 ? ? ? ? ? ? 21 VAL A N 1 -ATOM 173 C CA . VAL A 1 21 ? 13.958 18.508 11.927 1.00 14.41 ? ? ? ? ? ? 21 VAL A CA 1 -ATOM 174 C C . VAL A 1 21 ? 13.275 19.831 12.316 1.00 15.02 ? ? ? ? ? ? 21 VAL A C 1 -ATOM 175 O O . VAL A 1 21 ? 12.150 20.119 11.878 1.00 13.59 ? ? ? ? ? ? 21 VAL A O 1 -ATOM 176 C CB . VAL A 1 21 ? 13.674 17.422 12.998 1.00 14.93 ? ? ? ? ? ? 21 VAL A CB 1 -ATOM 177 C CG1 . VAL A 1 21 ? 12.194 17.383 13.364 1.00 17.29 ? ? ? ? ? ? 21 VAL A CG1 1 -ATOM 178 C CG2 . VAL A 1 21 ? 14.115 16.082 12.482 1.00 15.09 ? ? ? ? ? ? 21 VAL A CG2 1 -ATOM 179 N N . LEU A 1 22 ? 13.966 20.643 13.119 1.00 14.52 ? ? ? ? ? ? 22 LEU A N 1 -ATOM 180 C CA . LEU A 1 22 ? 13.432 21.938 13.569 1.00 14.42 ? ? ? ? ? ? 22 LEU A CA 1 -ATOM 181 C C . LEU A 1 22 ? 13.478 22.984 12.467 1.00 15.49 ? ? ? ? ? ? 22 LEU A C 1 -ATOM 182 O O . LEU A 1 22 ? 13.038 24.115 12.666 1.00 16.81 ? ? ? ? ? ? 22 LEU A O 1 -ATOM 183 C CB . LEU A 1 22 ? 14.180 22.440 14.818 1.00 13.61 ? ? ? ? ? ? 22 LEU A CB 1 -ATOM 184 C CG . LEU A 1 22 ? 13.986 21.565 16.069 1.00 13.97 ? ? ? ? ? ? 22 LEU A CG 1 -ATOM 185 C CD1 . LEU A 1 22 ? 14.852 22.047 17.225 1.00 13.25 ? ? ? ? ? ? 22 LEU A CD1 1 -ATOM 186 C CD2 . LEU A 1 22 ? 12.525 21.580 16.467 1.00 14.62 ? ? ? ? ? ? 22 LEU A CD2 1 -ATOM 187 N N . GLY A 1 23 ? 14.062 22.618 11.328 1.00 16.41 ? ? ? ? ? ? 23 GLY A N 1 -ATOM 188 C CA . GLY A 1 23 ? 14.123 23.516 10.183 1.00 17.05 ? ? ? ? ? ? 23 GLY A CA 1 -ATOM 189 C C . GLY A 1 23 ? 15.241 24.539 10.125 1.00 18.00 ? ? ? ? ? ? 23 GLY A C 1 -ATOM 190 O O . GLY A 1 23 ? 15.112 25.545 9.425 1.00 19.45 ? ? ? ? ? ? 23 GLY A O 1 -ATOM 191 N N . VAL A 1 24 ? 16.320 24.315 10.869 1.00 14.78 ? ? ? ? ? ? 24 VAL A N 1 -ATOM 192 C CA . VAL A 1 24 ? 17.440 25.241 10.860 1.00 13.71 ? ? ? ? ? ? 24 VAL A CA 1 -ATOM 193 C C . VAL A 1 24 ? 18.289 24.983 9.607 1.00 15.09 ? ? ? ? ? ? 24 VAL A C 1 -ATOM 194 O O . VAL A 1 24 ? 18.679 23.840 9.334 1.00 14.12 ? ? ? ? ? ? 24 VAL A O 1 -ATOM 195 C CB . VAL A 1 24 ? 18.297 25.081 12.139 1.00 12.19 ? ? ? ? ? ? 24 VAL A CB 1 -ATOM 196 C CG1 . VAL A 1 24 ? 19.465 26.054 12.109 1.00 8.69 ? ? ? ? ? ? 24 VAL A CG1 1 -ATOM 197 C CG2 . VAL A 1 24 ? 17.416 25.294 13.388 1.00 11.37 ? ? ? ? ? ? 24 VAL A CG2 1 -ATOM 198 N N . ASN A 1 25 ? 18.595 26.047 8.866 1.00 15.37 ? ? ? ? ? ? 25 ASN A N 1 -ATOM 199 C CA . ASN A 1 25 ? 19.360 25.914 7.635 1.00 17.74 ? ? ? ? ? ? 25 ASN A CA 1 -ATOM 200 C C . ASN A 1 25 ? 20.808 25.466 7.819 1.00 18.29 ? ? ? ? ? ? 25 ASN A C 1 -ATOM 201 O O . ASN A 1 25 ? 21.377 25.592 8.903 1.00 18.05 ? ? ? ? ? ? 25 ASN A O 1 -ATOM 202 C CB . ASN A 1 25 ? 19.230 27.172 6.742 1.00 19.41 ? ? ? ? ? ? 25 ASN A CB 1 -ATOM 203 C CG . ASN A 1 25 ? 20.090 28.351 7.200 1.00 22.35 ? ? ? ? ? ? 25 ASN A CG 1 -ATOM 204 O OD1 . ASN A 1 25 ? 21.207 28.189 7.698 1.00 22.64 ? ? ? ? ? ? 25 ASN A OD1 1 -ATOM 205 N ND2 . ASN A 1 25 ? 19.602 29.558 6.933 1.00 24.15 ? ? ? ? ? ? 25 ASN A ND2 1 -ATOM 206 N N . VAL A 1 26 ? 21.398 24.971 6.733 1.00 18.67 ? ? ? ? ? ? 26 VAL A N 1 -ATOM 207 C CA . VAL A 1 26 ? 22.755 24.444 6.742 1.00 19.24 ? ? ? ? ? ? 26 VAL A CA 1 -ATOM 208 C C . VAL A 1 26 ? 23.825 25.280 7.421 1.00 18.39 ? ? ? ? ? ? 26 VAL A C 1 -ATOM 209 O O . VAL A 1 26 ? 24.558 24.764 8.261 1.00 18.50 ? ? ? ? ? ? 26 VAL A O 1 -ATOM 210 C CB . VAL A 1 26 ? 23.223 24.088 5.320 1.00 20.77 ? ? ? ? ? ? 26 VAL A CB 1 -ATOM 211 C CG1 . VAL A 1 26 ? 24.624 23.523 5.378 1.00 22.39 ? ? ? ? ? ? 26 VAL A CG1 1 -ATOM 212 C CG2 . VAL A 1 26 ? 22.276 23.084 4.698 1.00 21.28 ? ? ? ? ? ? 26 VAL A CG2 1 -ATOM 213 N N . MET A 1 27 ? 23.932 26.556 7.052 1.00 19.00 ? ? ? ? ? ? 27 MET A N 1 -ATOM 214 C CA . MET A 1 27 ? 24.948 27.433 7.628 1.00 19.54 ? ? ? ? ? ? 27 MET A CA 1 -ATOM 215 C C . MET A 1 27 ? 24.734 27.741 9.099 1.00 19.04 ? ? ? ? ? ? 27 MET A C 1 -ATOM 216 O O . MET A 1 27 ? 25.702 27.820 9.849 1.00 18.28 ? ? ? ? ? ? 27 MET A O 1 -ATOM 217 C CB . MET A 1 27 ? 25.104 28.736 6.830 1.00 23.31 ? ? ? ? ? ? 27 MET A CB 1 -ATOM 218 C CG . MET A 1 27 ? 25.955 28.602 5.552 1.00 29.99 ? ? ? ? ? ? 27 MET A CG 1 -ATOM 219 S SD . MET A 1 27 ? 24.975 28.527 4.010 1.00 37.48 ? ? ? ? ? ? 27 MET A SD 1 -ATOM 220 C CE . MET A 1 27 ? 26.198 29.150 2.776 1.00 35.24 ? ? ? ? ? ? 27 MET A CE 1 -ATOM 221 N N . LEU A 1 28 ? 23.480 27.932 9.507 1.00 16.74 ? ? ? ? ? ? 28 LEU A N 1 -ATOM 222 C CA . LEU A 1 28 ? 23.190 28.209 10.912 1.00 16.39 ? ? ? ? ? ? 28 LEU A CA 1 -ATOM 223 C C . LEU A 1 28 ? 23.477 26.954 11.722 1.00 16.86 ? ? ? ? ? ? 28 LEU A C 1 -ATOM 224 O O . LEU A 1 28 ? 23.954 27.038 12.852 1.00 15.09 ? ? ? ? ? ? 28 LEU A O 1 -ATOM 225 C CB . LEU A 1 28 ? 21.739 28.679 11.111 1.00 15.94 ? ? ? ? ? ? 28 LEU A CB 1 -ATOM 226 C CG . LEU A 1 28 ? 21.490 30.154 10.741 1.00 16.72 ? ? ? ? ? ? 28 LEU A CG 1 -ATOM 227 C CD1 . LEU A 1 28 ? 20.008 30.496 10.780 1.00 14.38 ? ? ? ? ? ? 28 LEU A CD1 1 -ATOM 228 C CD2 . LEU A 1 28 ? 22.302 31.074 11.665 1.00 12.81 ? ? ? ? ? ? 28 LEU A CD2 1 -ATOM 229 N N . ARG A 1 29 ? 23.228 25.791 11.121 1.00 16.05 ? ? ? ? ? ? 29 ARG A N 1 -ATOM 230 C CA . ARG A 1 29 ? 23.498 24.524 11.798 1.00 18.43 ? ? ? ? ? ? 29 ARG A CA 1 -ATOM 231 C C . ARG A 1 29 ? 24.980 24.377 12.076 1.00 19.22 ? ? ? ? ? ? 29 ARG A C 1 -ATOM 232 O O . ARG A 1 29 ? 25.383 23.987 13.171 1.00 17.97 ? ? ? ? ? ? 29 ARG A O 1 -ATOM 233 C CB . ARG A 1 29 ? 23.030 23.334 10.969 1.00 18.63 ? ? ? ? ? ? 29 ARG A CB 1 -ATOM 234 C CG . ARG A 1 29 ? 21.596 22.983 11.189 1.00 21.26 ? ? ? ? ? ? 29 ARG A CG 1 -ATOM 235 C CD . ARG A 1 29 ? 21.339 21.572 10.739 1.00 24.71 ? ? ? ? ? ? 29 ARG A CD 1 -ATOM 236 N NE . ARG A 1 29 ? 20.571 21.564 9.513 1.00 29.88 ? ? ? ? ? ? 29 ARG A NE 1 -ATOM 237 C CZ . ARG A 1 29 ? 21.019 21.147 8.340 1.00 29.19 ? ? ? ? ? ? 29 ARG A CZ 1 -ATOM 238 N NH1 . ARG A 1 29 ? 22.248 20.682 8.205 1.00 30.52 ? ? ? ? ? ? 29 ARG A NH1 1 -ATOM 239 N NH2 . ARG A 1 29 ? 20.232 21.233 7.295 1.00 31.61 ? ? ? ? ? ? 29 ARG A NH2 1 -ATOM 240 N N . LYS A 1 30 ? 25.790 24.709 11.078 1.00 19.76 ? ? ? ? ? ? 30 LYS A N 1 -ATOM 241 C CA . LYS A 1 30 ? 27.235 24.619 11.198 1.00 21.96 ? ? ? ? ? ? 30 LYS A CA 1 -ATOM 242 C C . LYS A 1 30 ? 27.706 25.418 12.417 1.00 20.91 ? ? ? ? ? ? 30 LYS A C 1 -ATOM 243 O O . LYS A 1 30 ? 28.470 24.916 13.239 1.00 22.15 ? ? ? ? ? ? 30 LYS A O 1 -ATOM 244 C CB . LYS A 1 30 ? 27.894 25.143 9.915 1.00 25.07 ? ? ? ? ? ? 30 LYS A CB 1 -ATOM 245 C CG . LYS A 1 30 ? 29.404 25.031 9.905 1.00 30.48 ? ? ? ? ? ? 30 LYS A CG 1 -ATOM 246 C CD . LYS A 1 30 ? 30.013 25.631 8.639 1.00 35.43 ? ? ? ? ? ? 30 LYS A CD 1 -ATOM 247 C CE . LYS A 1 30 ? 31.533 25.759 8.778 1.00 37.96 ? ? ? ? ? ? 30 LYS A CE 1 -ATOM 248 N NZ . LYS A 1 30 ? 32.180 26.388 7.584 1.00 41.61 ? ? ? ? ? ? 30 LYS A NZ 1 -ATOM 249 N N . ILE A 1 31 ? 27.208 26.643 12.544 1.00 18.38 ? ? ? ? ? ? 31 ILE A N 1 -ATOM 250 C CA . ILE A 1 31 ? 27.557 27.527 13.652 1.00 16.41 ? ? ? ? ? ? 31 ILE A CA 1 -ATOM 251 C C . ILE A 1 31 ? 27.105 26.932 14.989 1.00 15.39 ? ? ? ? ? ? 31 ILE A C 1 -ATOM 252 O O . ILE A 1 31 ? 27.888 26.855 15.930 1.00 14.90 ? ? ? ? ? ? 31 ILE A O 1 -ATOM 253 C CB . ILE A 1 31 ? 26.881 28.920 13.471 1.00 16.63 ? ? ? ? ? ? 31 ILE A CB 1 -ATOM 254 C CG1 . ILE A 1 31 ? 27.419 29.606 12.208 1.00 18.74 ? ? ? ? ? ? 31 ILE A CG1 1 -ATOM 255 C CG2 . ILE A 1 31 ? 27.071 29.791 14.713 1.00 15.71 ? ? ? ? ? ? 31 ILE A CG2 1 -ATOM 256 C CD1 . ILE A 1 31 ? 26.735 30.946 11.858 1.00 17.27 ? ? ? ? ? ? 31 ILE A CD1 1 -ATOM 257 N N . ALA A 1 32 ? 25.853 26.487 15.048 1.00 13.39 ? ? ? ? ? ? 32 ALA A N 1 -ATOM 258 C CA . ALA A 1 32 ? 25.271 25.930 16.267 1.00 12.76 ? ? ? ? ? ? 32 ALA A CA 1 -ATOM 259 C C . ALA A 1 32 ? 25.994 24.685 16.775 1.00 12.11 ? ? ? ? ? ? 32 ALA A C 1 -ATOM 260 O O . ALA A 1 32 ? 26.325 24.598 17.946 1.00 10.54 ? ? ? ? ? ? 32 ALA A O 1 -ATOM 261 C CB . ALA A 1 32 ? 23.790 25.638 16.040 1.00 12.45 ? ? ? ? ? ? 32 ALA A CB 1 -ATOM 262 N N . VAL A 1 33 ? 26.252 23.731 15.886 1.00 11.95 ? ? ? ? ? ? 33 VAL A N 1 -ATOM 263 C CA . VAL A 1 33 ? 26.932 22.490 16.256 1.00 13.80 ? ? ? ? ? ? 33 VAL A CA 1 -ATOM 264 C C . VAL A 1 33 ? 28.328 22.701 16.855 1.00 14.00 ? ? ? ? ? ? 33 VAL A C 1 -ATOM 265 O O . VAL A 1 33 ? 28.693 22.048 17.832 1.00 14.07 ? ? ? ? ? ? 33 VAL A O 1 -ATOM 266 C CB . VAL A 1 33 ? 27.016 21.504 15.044 1.00 13.56 ? ? ? ? ? ? 33 VAL A CB 1 -ATOM 267 C CG1 . VAL A 1 33 ? 27.909 20.318 15.375 1.00 16.07 ? ? ? ? ? ? 33 VAL A CG1 1 -ATOM 268 C CG2 . VAL A 1 33 ? 25.621 21.006 14.684 1.00 14.96 ? ? ? ? ? ? 33 VAL A CG2 1 -ATOM 269 N N . ALA A 1 34 ? 29.101 23.620 16.281 1.00 14.73 ? ? ? ? ? ? 34 ALA A N 1 -ATOM 270 C CA . ALA A 1 34 ? 30.443 23.898 16.780 1.00 14.95 ? ? ? ? ? ? 34 ALA A CA 1 -ATOM 271 C C . ALA A 1 34 ? 30.381 24.505 18.178 1.00 15.59 ? ? ? ? ? ? 34 ALA A C 1 -ATOM 272 O O . ALA A 1 34 ? 31.120 24.085 19.065 1.00 16.65 ? ? ? ? ? ? 34 ALA A O 1 -ATOM 273 C CB . ALA A 1 34 ? 31.191 24.844 15.833 1.00 16.10 ? ? ? ? ? ? 34 ALA A CB 1 -ATOM 274 N N . ALA A 1 35 ? 29.495 25.480 18.375 1.00 13.20 ? ? ? ? ? ? 35 ALA A N 1 -ATOM 275 C CA . ALA A 1 35 ? 29.371 26.134 19.671 1.00 13.04 ? ? ? ? ? ? 35 ALA A CA 1 -ATOM 276 C C . ALA A 1 35 ? 28.807 25.200 20.749 1.00 12.91 ? ? ? ? ? ? 35 ALA A C 1 -ATOM 277 O O . ALA A 1 35 ? 29.245 25.239 21.895 1.00 12.32 ? ? ? ? ? ? 35 ALA A O 1 -ATOM 278 C CB . ALA A 1 35 ? 28.517 27.387 19.552 1.00 12.14 ? ? ? ? ? ? 35 ALA A CB 1 -ATOM 279 N N . ALA A 1 36 ? 27.878 24.332 20.362 1.00 11.40 ? ? ? ? ? ? 36 ALA A N 1 -ATOM 280 C CA . ALA A 1 36 ? 27.253 23.416 21.312 1.00 12.63 ? ? ? ? ? ? 36 ALA A CA 1 -ATOM 281 C C . ALA A 1 36 ? 28.128 22.256 21.770 1.00 13.40 ? ? ? ? ? ? 36 ALA A C 1 -ATOM 282 O O . ALA A 1 36 ? 27.743 21.512 22.668 1.00 13.47 ? ? ? ? ? ? 36 ALA A O 1 -ATOM 283 C CB . ALA A 1 36 ? 25.952 22.883 20.744 1.00 11.79 ? ? ? ? ? ? 36 ALA A CB 1 -ATOM 284 N N . SER A 1 37 ? 29.286 22.080 21.148 1.00 13.86 ? ? ? ? ? ? 37 SER A N 1 -ATOM 285 C CA . SER A 1 37 ? 30.169 20.983 21.520 1.00 15.95 ? ? ? ? ? ? 37 SER A CA 1 -ATOM 286 C C . SER A 1 37 ? 30.938 21.245 22.818 1.00 16.46 ? ? ? ? ? ? 37 SER A C 1 -ATOM 287 O O . SER A 1 37 ? 31.488 20.320 23.406 1.00 18.23 ? ? ? ? ? ? 37 SER A O 1 -ATOM 288 C CB . SER A 1 37 ? 31.145 20.689 20.388 1.00 16.93 ? ? ? ? ? ? 37 SER A CB 1 -ATOM 289 O OG . SER A 1 37 ? 32.100 21.729 20.293 1.00 21.65 ? ? ? ? ? ? 37 SER A OG 1 -ATOM 290 N N . LYS A 1 38 ? 30.957 22.496 23.272 1.00 16.91 ? ? ? ? ? ? 38 LYS A N 1 -ATOM 291 C CA . LYS A 1 38 ? 31.657 22.869 24.502 1.00 18.36 ? ? ? ? ? ? 38 LYS A CA 1 -ATOM 292 C C . LYS A 1 38 ? 30.817 23.809 25.382 1.00 15.90 ? ? ? ? ? ? 38 LYS A C 1 -ATOM 293 O O . LYS A 1 38 ? 31.175 24.975 25.591 1.00 16.72 ? ? ? ? ? ? 38 LYS A O 1 -ATOM 294 C CB . LYS A 1 38 ? 33.004 23.539 24.156 1.00 23.99 ? ? ? ? ? ? 38 LYS A CB 1 -ATOM 295 C CG . LYS A 1 38 ? 32.907 24.607 23.046 1.00 30.97 ? ? ? ? ? ? 38 LYS A CG 1 -ATOM 296 C CD . LYS A 1 38 ? 34.250 25.320 22.792 1.00 36.44 ? ? ? ? ? ? 38 LYS A CD 1 -ATOM 297 C CE . LYS A 1 38 ? 34.266 26.098 21.456 1.00 38.70 ? ? ? ? ? ? 38 LYS A CE 1 -ATOM 298 N NZ . LYS A 1 38 ? 33.193 27.131 21.321 1.00 39.37 ? ? ? ? ? ? 38 LYS A NZ 1 -ATOM 299 N N . PRO A 1 39 ? 29.669 23.321 25.906 1.00 13.53 ? ? ? ? ? ? 39 PRO A N 1 -ATOM 300 C CA . PRO A 1 39 ? 28.851 24.201 26.747 1.00 11.87 ? ? ? ? ? ? 39 PRO A CA 1 -ATOM 301 C C . PRO A 1 39 ? 29.292 24.248 28.211 1.00 12.05 ? ? ? ? ? ? 39 PRO A C 1 -ATOM 302 O O . PRO A 1 39 ? 30.027 23.380 28.676 1.00 12.12 ? ? ? ? ? ? 39 PRO A O 1 -ATOM 303 C CB . PRO A 1 39 ? 27.469 23.560 26.649 1.00 9.34 ? ? ? ? ? ? 39 PRO A CB 1 -ATOM 304 C CG . PRO A 1 39 ? 27.779 22.131 26.593 1.00 10.32 ? ? ? ? ? ? 39 PRO A CG 1 -ATOM 305 C CD . PRO A 1 39 ? 29.009 22.020 25.703 1.00 10.86 ? ? ? ? ? ? 39 PRO A CD 1 -ATOM 306 N N . ALA A 1 40 ? 28.921 25.316 28.898 1.00 11.52 ? ? ? ? ? ? 40 ALA A N 1 -ATOM 307 C CA . ALA A 1 40 ? 29.192 25.423 30.329 1.00 11.84 ? ? ? ? ? ? 40 ALA A CA 1 -ATOM 308 C C . ALA A 1 40 ? 27.773 25.329 30.894 1.00 10.23 ? ? ? ? ? ? 40 ALA A C 1 -ATOM 309 O O . ALA A 1 40 ? 26.894 26.080 30.478 1.00 10.42 ? ? ? ? ? ? 40 ALA A O 1 -ATOM 310 C CB . ALA A 1 40 ? 29.830 26.767 30.673 1.00 11.40 ? ? ? ? ? ? 40 ALA A CB 1 -ATOM 311 N N . VAL A 1 41 ? 27.518 24.345 31.750 1.00 10.73 ? ? ? ? ? ? 41 VAL A N 1 -ATOM 312 C CA . VAL A 1 41 ? 26.185 24.169 32.333 1.00 9.92 ? ? ? ? ? ? 41 VAL A CA 1 -ATOM 313 C C . VAL A 1 41 ? 26.226 24.295 33.854 1.00 11.64 ? ? ? ? ? ? 41 VAL A C 1 -ATOM 314 O O . VAL A 1 41 ? 27.026 23.627 34.514 1.00 11.40 ? ? ? ? ? ? 41 VAL A O 1 -ATOM 315 C CB . VAL A 1 41 ? 25.594 22.772 31.987 1.00 10.67 ? ? ? ? ? ? 41 VAL A CB 1 -ATOM 316 C CG1 . VAL A 1 41 ? 24.204 22.596 32.612 1.00 11.34 ? ? ? ? ? ? 41 VAL A CG1 1 -ATOM 317 C CG2 . VAL A 1 41 ? 25.507 22.583 30.475 1.00 11.31 ? ? ? ? ? ? 41 VAL A CG2 1 -ATOM 318 N N . GLU A 1 42 ? 25.364 25.147 34.399 1.00 10.94 ? ? ? ? ? ? 42 GLU A N 1 -ATOM 319 C CA . GLU A 1 42 ? 25.271 25.327 35.845 1.00 12.40 ? ? ? ? ? ? 42 GLU A CA 1 -ATOM 320 C C . GLU A 1 42 ? 23.837 25.095 36.316 1.00 11.42 ? ? ? ? ? ? 42 GLU A C 1 -ATOM 321 O O . GLU A 1 42 ? 22.898 25.720 35.825 1.00 10.46 ? ? ? ? ? ? 42 GLU A O 1 -ATOM 322 C CB . GLU A 1 42 ? 25.711 26.721 36.270 1.00 16.26 ? ? ? ? ? ? 42 GLU A CB 1 -ATOM 323 C CG . GLU A 1 42 ? 25.495 26.947 37.768 1.00 23.78 ? ? ? ? ? ? 42 GLU A CG 1 -ATOM 324 C CD . GLU A 1 42 ? 25.944 28.311 38.242 1.00 27.94 ? ? ? ? ? ? 42 GLU A CD 1 -ATOM 325 O OE1 . GLU A 1 42 ? 25.308 29.329 37.872 1.00 29.92 ? ? ? ? ? ? 42 GLU A OE1 1 -ATOM 326 O OE2 . GLU A 1 42 ? 26.935 28.351 39.002 1.00 32.64 ? ? ? ? ? ? 42 GLU A OE2 1 -ATOM 327 N N . ILE A 1 43 ? 23.673 24.176 37.261 1.00 10.55 ? ? ? ? ? ? 43 ILE A N 1 -ATOM 328 C CA . ILE A 1 43 ? 22.362 23.864 37.794 1.00 10.69 ? ? ? ? ? ? 43 ILE A CA 1 -ATOM 329 C C . ILE A 1 43 ? 22.360 24.120 39.300 1.00 11.07 ? ? ? ? ? ? 43 ILE A C 1 -ATOM 330 O O . ILE A 1 43 ? 23.307 23.764 39.992 1.00 10.83 ? ? ? ? ? ? 43 ILE A O 1 -ATOM 331 C CB . ILE A 1 43 ? 21.996 22.374 37.552 1.00 10.47 ? ? ? ? ? ? 43 ILE A CB 1 -ATOM 332 C CG1 . ILE A 1 43 ? 21.974 22.072 36.056 1.00 10.46 ? ? ? ? ? ? 43 ILE A CG1 1 -ATOM 333 C CG2 . ILE A 1 43 ? 20.636 22.031 38.186 1.00 10.34 ? ? ? ? ? ? 43 ILE A CG2 1 -ATOM 334 C CD1 . ILE A 1 43 ? 21.607 20.639 35.726 1.00 9.00 ? ? ? ? ? ? 43 ILE A CD1 1 -ATOM 335 N N . LYS A 1 44 ? 21.315 24.784 39.778 1.00 12.26 ? ? ? ? ? ? 44 LYS A N 1 -ATOM 336 C CA . LYS A 1 44 ? 21.127 25.051 41.201 1.00 13.96 ? ? ? ? ? ? 44 LYS A CA 1 -ATOM 337 C C . LYS A 1 44 ? 19.729 24.528 41.516 1.00 14.16 ? ? ? ? ? ? 44 LYS A C 1 -ATOM 338 O O . LYS A 1 44 ? 18.749 24.920 40.873 1.00 14.12 ? ? ? ? ? ? 44 LYS A O 1 -ATOM 339 C CB . LYS A 1 44 ? 21.220 26.545 41.503 1.00 16.58 ? ? ? ? ? ? 44 LYS A CB 1 -ATOM 340 C CG . LYS A 1 44 ? 22.580 27.150 41.170 1.00 22.90 ? ? ? ? ? ? 44 LYS A CG 1 -ATOM 341 C CD . LYS A 1 44 ? 22.571 28.654 41.385 1.00 29.01 ? ? ? ? ? ? 44 LYS A CD 1 -ATOM 342 C CE . LYS A 1 44 ? 23.890 29.293 40.982 1.00 31.56 ? ? ? ? ? ? 44 LYS A CE 1 -ATOM 343 N NZ . LYS A 1 44 ? 23.818 30.781 41.111 1.00 34.70 ? ? ? ? ? ? 44 LYS A NZ 1 -ATOM 344 N N . GLN A 1 45 ? 19.649 23.594 42.460 1.00 15.66 ? ? ? ? ? ? 45 GLN A N 1 -ATOM 345 C CA . GLN A 1 45 ? 18.377 22.993 42.852 1.00 16.03 ? ? ? ? ? ? 45 GLN A CA 1 -ATOM 346 C C . GLN A 1 45 ? 18.098 23.182 44.342 1.00 17.60 ? ? ? ? ? ? 45 GLN A C 1 -ATOM 347 O O . GLN A 1 45 ? 18.989 23.024 45.164 1.00 17.17 ? ? ? ? ? ? 45 GLN A O 1 -ATOM 348 C CB . GLN A 1 45 ? 18.397 21.498 42.544 1.00 15.51 ? ? ? ? ? ? 45 GLN A CB 1 -ATOM 349 C CG . GLN A 1 45 ? 17.168 20.744 43.015 1.00 13.62 ? ? ? ? ? ? 45 GLN A CG 1 -ATOM 350 C CD . GLN A 1 45 ? 17.312 19.256 42.838 1.00 15.68 ? ? ? ? ? ? 45 GLN A CD 1 -ATOM 351 O OE1 . GLN A 1 45 ? 18.348 18.769 42.397 1.00 18.84 ? ? ? ? ? ? 45 GLN A OE1 1 -ATOM 352 N NE2 . GLN A 1 45 ? 16.276 18.521 43.177 1.00 16.73 ? ? ? ? ? ? 45 GLN A NE2 1 -ATOM 353 N N . GLU A 1 46 ? 16.868 23.551 44.670 1.00 18.48 ? ? ? ? ? ? 46 GLU A N 1 -ATOM 354 C CA . GLU A 1 46 ? 16.441 23.718 46.062 1.00 21.26 ? ? ? ? ? ? 46 GLU A CA 1 -ATOM 355 C C . GLU A 1 46 ? 15.108 23.004 46.105 1.00 19.06 ? ? ? ? ? ? 46 GLU A C 1 -ATOM 356 O O . GLU A 1 46 ? 14.080 23.589 45.784 1.00 20.08 ? ? ? ? ? ? 46 GLU A O 1 -ATOM 357 C CB . GLU A 1 46 ? 16.239 25.194 46.408 1.00 26.45 ? ? ? ? ? ? 46 GLU A CB 1 -ATOM 358 C CG . GLU A 1 46 ? 17.284 25.787 47.361 1.00 37.46 ? ? ? ? ? ? 46 GLU A CG 1 -ATOM 359 C CD . GLU A 1 46 ? 17.093 25.374 48.832 1.00 42.24 ? ? ? ? ? ? 46 GLU A CD 1 -ATOM 360 O OE1 . GLU A 1 46 ? 16.192 25.944 49.501 1.00 44.05 ? ? ? ? ? ? 46 GLU A OE1 1 -ATOM 361 O OE2 . GLU A 1 46 ? 17.867 24.507 49.320 1.00 44.14 ? ? ? ? ? ? 46 GLU A OE2 1 -ATOM 362 N N . GLY A 1 47 ? 15.131 21.720 46.429 1.00 18.35 ? ? ? ? ? ? 47 GLY A N 1 -ATOM 363 C CA . GLY A 1 47 ? 13.893 20.970 46.463 1.00 18.96 ? ? ? ? ? ? 47 GLY A CA 1 -ATOM 364 C C . GLY A 1 47 ? 13.382 20.755 45.053 1.00 18.27 ? ? ? ? ? ? 47 GLY A C 1 -ATOM 365 O O . GLY A 1 47 ? 14.067 20.157 44.238 1.00 18.05 ? ? ? ? ? ? 47 GLY A O 1 -ATOM 366 N N . ASP A 1 48 ? 12.194 21.262 44.755 1.00 16.66 ? ? ? ? ? ? 48 ASP A N 1 -ATOM 367 C CA . ASP A 1 48 ? 11.617 21.107 43.420 1.00 16.86 ? ? ? ? ? ? 48 ASP A CA 1 -ATOM 368 C C . ASP A 1 48 ? 11.771 22.378 42.566 1.00 15.92 ? ? ? ? ? ? 48 ASP A C 1 -ATOM 369 O O . ASP A 1 48 ? 11.139 22.511 41.504 1.00 14.50 ? ? ? ? ? ? 48 ASP A O 1 -ATOM 370 C CB . ASP A 1 48 ? 10.136 20.694 43.513 1.00 19.00 ? ? ? ? ? ? 48 ASP A CB 1 -ATOM 371 C CG . ASP A 1 48 ? 9.943 19.221 43.897 1.00 21.49 ? ? ? ? ? ? 48 ASP A CG 1 -ATOM 372 O OD1 . ASP A 1 48 ? 10.901 18.406 43.840 1.00 23.51 ? ? ? ? ? ? 48 ASP A OD1 1 -ATOM 373 O OD2 . ASP A 1 48 ? 8.802 18.868 44.243 1.00 25.04 ? ? ? ? ? ? 48 ASP A OD2 1 -ATOM 374 N N . THR A 1 49 ? 12.610 23.299 43.042 1.00 13.75 ? ? ? ? ? ? 49 THR A N 1 -ATOM 375 C CA . THR A 1 49 ? 12.870 24.551 42.348 1.00 13.82 ? ? ? ? ? ? 49 THR A CA 1 -ATOM 376 C C . THR A 1 49 ? 14.231 24.460 41.678 1.00 13.22 ? ? ? ? ? ? 49 THR A C 1 -ATOM 377 O O . THR A 1 49 ? 15.235 24.152 42.322 1.00 12.56 ? ? ? ? ? ? 49 THR A O 1 -ATOM 378 C CB . THR A 1 49 ? 12.847 25.741 43.316 1.00 16.10 ? ? ? ? ? ? 49 THR A CB 1 -ATOM 379 O OG1 . THR A 1 49 ? 11.556 25.815 43.941 1.00 17.94 ? ? ? ? ? ? 49 THR A OG1 1 -ATOM 380 C CG2 . THR A 1 49 ? 13.100 27.037 42.571 1.00 16.15 ? ? ? ? ? ? 49 THR A CG2 1 -ATOM 381 N N . PHE A 1 50 ? 14.266 24.794 40.392 1.00 12.20 ? ? ? ? ? ? 50 PHE A N 1 -ATOM 382 C CA . PHE A 1 50 ? 15.485 24.704 39.602 1.00 10.82 ? ? ? ? ? ? 50 PHE A CA 1 -ATOM 383 C C . PHE A 1 50 ? 15.842 25.979 38.855 1.00 10.40 ? ? ? ? ? ? 50 PHE A C 1 -ATOM 384 O O . PHE A 1 50 ? 14.968 26.758 38.460 1.00 9.90 ? ? ? ? ? ? 50 PHE A O 1 -ATOM 385 C CB . PHE A 1 50 ? 15.338 23.591 38.547 1.00 10.78 ? ? ? ? ? ? 50 PHE A CB 1 -ATOM 386 C CG . PHE A 1 50 ? 15.316 22.192 39.107 1.00 13.13 ? ? ? ? ? ? 50 PHE A CG 1 -ATOM 387 C CD1 . PHE A 1 50 ? 14.146 21.653 39.634 1.00 11.97 ? ? ? ? ? ? 50 PHE A CD1 1 -ATOM 388 C CD2 . PHE A 1 50 ? 16.464 21.401 39.079 1.00 14.34 ? ? ? ? ? ? 50 PHE A CD2 1 -ATOM 389 C CE1 . PHE A 1 50 ? 14.113 20.367 40.120 1.00 12.69 ? ? ? ? ? ? 50 PHE A CE1 1 -ATOM 390 C CE2 . PHE A 1 50 ? 16.439 20.098 39.569 1.00 14.64 ? ? ? ? ? ? 50 PHE A CE2 1 -ATOM 391 C CZ . PHE A 1 50 ? 15.258 19.582 40.092 1.00 13.15 ? ? ? ? ? ? 50 PHE A CZ 1 -ATOM 392 N N . TYR A 1 51 ? 17.147 26.165 38.678 1.00 10.37 ? ? ? ? ? ? 51 TYR A N 1 -ATOM 393 C CA . TYR A 1 51 ? 17.709 27.258 37.910 1.00 10.95 ? ? ? ? ? ? 51 TYR A CA 1 -ATOM 394 C C . TYR A 1 51 ? 18.714 26.513 37.039 1.00 9.84 ? ? ? ? ? ? 51 TYR A C 1 -ATOM 395 O O . TYR A 1 51 ? 19.540 25.761 37.547 1.00 9.78 ? ? ? ? ? ? 51 TYR A O 1 -ATOM 396 C CB . TYR A 1 51 ? 18.436 28.284 38.790 1.00 12.57 ? ? ? ? ? ? 51 TYR A CB 1 -ATOM 397 C CG . TYR A 1 51 ? 19.396 29.178 38.014 1.00 12.91 ? ? ? ? ? ? 51 TYR A CG 1 -ATOM 398 C CD1 . TYR A 1 51 ? 18.939 30.302 37.327 1.00 15.83 ? ? ? ? ? ? 51 TYR A CD1 1 -ATOM 399 C CD2 . TYR A 1 51 ? 20.762 28.896 37.974 1.00 14.05 ? ? ? ? ? ? 51 TYR A CD2 1 -ATOM 400 C CE1 . TYR A 1 51 ? 19.822 31.126 36.621 1.00 16.52 ? ? ? ? ? ? 51 TYR A CE1 1 -ATOM 401 C CE2 . TYR A 1 51 ? 21.655 29.705 37.275 1.00 14.62 ? ? ? ? ? ? 51 TYR A CE2 1 -ATOM 402 C CZ . TYR A 1 51 ? 21.179 30.818 36.604 1.00 16.59 ? ? ? ? ? ? 51 TYR A CZ 1 -ATOM 403 O OH . TYR A 1 51 ? 22.060 31.633 35.932 1.00 17.52 ? ? ? ? ? ? 51 TYR A OH 1 -ATOM 404 N N . ILE A 1 52 ? 18.610 26.676 35.726 1.00 10.57 ? ? ? ? ? ? 52 ILE A N 1 -ATOM 405 C CA . ILE A 1 52 ? 19.520 26.004 34.801 1.00 9.09 ? ? ? ? ? ? 52 ILE A CA 1 -ATOM 406 C C . ILE A 1 52 ? 20.066 27.020 33.801 1.00 8.55 ? ? ? ? ? ? 52 ILE A C 1 -ATOM 407 O O . ILE A 1 52 ? 19.296 27.652 33.086 1.00 10.49 ? ? ? ? ? ? 52 ILE A O 1 -ATOM 408 C CB . ILE A 1 52 ? 18.807 24.859 34.026 1.00 8.96 ? ? ? ? ? ? 52 ILE A CB 1 -ATOM 409 C CG1 . ILE A 1 52 ? 18.242 23.814 35.013 1.00 9.15 ? ? ? ? ? ? 52 ILE A CG1 1 -ATOM 410 C CG2 . ILE A 1 52 ? 19.792 24.189 33.070 1.00 10.39 ? ? ? ? ? ? 52 ILE A CG2 1 -ATOM 411 C CD1 . ILE A 1 52 ? 17.585 22.616 34.366 1.00 8.10 ? ? ? ? ? ? 52 ILE A CD1 1 -ATOM 412 N N . LYS A 1 53 ? 21.388 27.197 33.791 1.00 8.61 ? ? ? ? ? ? 53 LYS A N 1 -ATOM 413 C CA . LYS A 1 53 ? 22.049 28.115 32.868 1.00 9.66 ? ? ? ? ? ? 53 LYS A CA 1 -ATOM 414 C C . LYS A 1 53 ? 22.939 27.319 31.924 1.00 8.71 ? ? ? ? ? ? 53 LYS A C 1 -ATOM 415 O O . LYS A 1 53 ? 23.815 26.583 32.362 1.00 7.58 ? ? ? ? ? ? 53 LYS A O 1 -ATOM 416 C CB . LYS A 1 53 ? 22.909 29.120 33.611 1.00 10.60 ? ? ? ? ? ? 53 LYS A CB 1 -ATOM 417 C CG . LYS A 1 53 ? 23.580 30.135 32.688 1.00 14.21 ? ? ? ? ? ? 53 LYS A CG 1 -ATOM 418 C CD . LYS A 1 53 ? 24.496 31.006 33.505 1.00 20.27 ? ? ? ? ? ? 53 LYS A CD 1 -ATOM 419 C CE . LYS A 1 53 ? 24.831 32.319 32.828 1.00 26.91 ? ? ? ? ? ? 53 LYS A CE 1 -ATOM 420 N NZ . LYS A 1 53 ? 25.878 33.009 33.659 1.00 29.12 ? ? ? ? ? ? 53 LYS A NZ 1 -ATOM 421 N N . THR A 1 54 ? 22.686 27.445 30.625 1.00 8.49 ? ? ? ? ? ? 54 THR A N 1 -ATOM 422 C CA . THR A 1 54 ? 23.478 26.747 29.628 1.00 7.98 ? ? ? ? ? ? 54 THR A CA 1 -ATOM 423 C C . THR A 1 54 ? 24.118 27.820 28.764 1.00 8.23 ? ? ? ? ? ? 54 THR A C 1 -ATOM 424 O O . THR A 1 54 ? 23.433 28.584 28.087 1.00 8.40 ? ? ? ? ? ? 54 THR A O 1 -ATOM 425 C CB . THR A 1 54 ? 22.621 25.817 28.789 1.00 8.33 ? ? ? ? ? ? 54 THR A CB 1 -ATOM 426 O OG1 . THR A 1 54 ? 21.896 24.946 29.660 1.00 9.95 ? ? ? ? ? ? 54 THR A OG1 1 -ATOM 427 C CG2 . THR A 1 54 ? 23.505 24.976 27.873 1.00 4.95 ? ? ? ? ? ? 54 THR A CG2 1 -ATOM 428 N N . SER A 1 55 ? 25.444 27.840 28.758 1.00 8.75 ? ? ? ? ? ? 55 SER A N 1 -ATOM 429 C CA . SER A 1 55 ? 26.171 28.865 28.047 1.00 10.50 ? ? ? ? ? ? 55 SER A CA 1 -ATOM 430 C C . SER A 1 55 ? 27.116 28.382 26.950 1.00 9.24 ? ? ? ? ? ? 55 SER A C 1 -ATOM 431 O O . SER A 1 55 ? 27.802 27.370 27.101 1.00 8.98 ? ? ? ? ? ? 55 SER A O 1 -ATOM 432 C CB . SER A 1 55 ? 26.934 29.694 29.082 1.00 13.09 ? ? ? ? ? ? 55 SER A CB 1 -ATOM 433 O OG . SER A 1 55 ? 27.781 30.646 28.473 1.00 23.11 ? ? ? ? ? ? 55 SER A OG 1 -ATOM 434 N N . THR A 1 56 ? 27.091 29.094 25.825 1.00 8.86 ? ? ? ? ? ? 56 THR A N 1 -ATOM 435 C CA . THR A 1 56 ? 27.978 28.831 24.684 1.00 8.05 ? ? ? ? ? ? 56 THR A CA 1 -ATOM 436 C C . THR A 1 56 ? 28.393 30.215 24.138 1.00 8.09 ? ? ? ? ? ? 56 THR A C 1 -ATOM 437 O O . THR A 1 56 ? 27.834 31.237 24.525 1.00 7.17 ? ? ? ? ? ? 56 THR A O 1 -ATOM 438 C CB . THR A 1 56 ? 27.296 28.024 23.534 1.00 6.70 ? ? ? ? ? ? 56 THR A CB 1 -ATOM 439 O OG1 . THR A 1 56 ? 26.294 28.829 22.909 1.00 9.76 ? ? ? ? ? ? 56 THR A OG1 1 -ATOM 440 C CG2 . THR A 1 56 ? 26.653 26.751 24.049 1.00 7.76 ? ? ? ? ? ? 56 THR A CG2 1 -ATOM 441 N N . THR A 1 57 ? 29.381 30.242 23.249 1.00 9.17 ? ? ? ? ? ? 57 THR A N 1 -ATOM 442 C CA . THR A 1 57 ? 29.871 31.485 22.644 1.00 8.49 ? ? ? ? ? ? 57 THR A CA 1 -ATOM 443 C C . THR A 1 57 ? 28.820 32.222 21.802 1.00 7.50 ? ? ? ? ? ? 57 THR A C 1 -ATOM 444 O O . THR A 1 57 ? 28.952 33.412 21.565 1.00 9.40 ? ? ? ? ? ? 57 THR A O 1 -ATOM 445 C CB . THR A 1 57 ? 31.091 31.205 21.716 1.00 9.12 ? ? ? ? ? ? 57 THR A CB 1 -ATOM 446 O OG1 . THR A 1 57 ? 30.758 30.171 20.786 1.00 9.41 ? ? ? ? ? ? 57 THR A OG1 1 -ATOM 447 C CG2 . THR A 1 57 ? 32.297 30.775 22.516 1.00 11.48 ? ? ? ? ? ? 57 THR A CG2 1 -ATOM 448 N N . VAL A 1 58 ? 27.786 31.510 21.356 1.00 8.04 ? ? ? ? ? ? 58 VAL A N 1 -ATOM 449 C CA . VAL A 1 58 ? 26.733 32.090 20.500 1.00 9.09 ? ? ? ? ? ? 58 VAL A CA 1 -ATOM 450 C C . VAL A 1 58 ? 25.328 32.224 21.102 1.00 8.67 ? ? ? ? ? ? 58 VAL A C 1 -ATOM 451 O O . VAL A 1 58 ? 24.466 32.892 20.531 1.00 6.97 ? ? ? ? ? ? 58 VAL A O 1 -ATOM 452 C CB . VAL A 1 58 ? 26.602 31.287 19.155 1.00 9.96 ? ? ? ? ? ? 58 VAL A CB 1 -ATOM 453 C CG1 . VAL A 1 58 ? 27.976 31.161 18.454 1.00 11.08 ? ? ? ? ? ? 58 VAL A CG1 1 -ATOM 454 C CG2 . VAL A 1 58 ? 26.010 29.890 19.404 1.00 9.41 ? ? ? ? ? ? 58 VAL A CG2 1 -ATOM 455 N N . ARG A 1 59 ? 25.100 31.620 22.266 1.00 8.88 ? ? ? ? ? ? 59 ARG A N 1 -ATOM 456 C CA . ARG A 1 59 ? 23.783 31.655 22.882 1.00 9.95 ? ? ? ? ? ? 59 ARG A CA 1 -ATOM 457 C C . ARG A 1 59 ? 23.843 31.140 24.303 1.00 10.14 ? ? ? ? ? ? 59 ARG A C 1 -ATOM 458 O O . ARG A 1 59 ? 24.440 30.108 24.556 1.00 10.10 ? ? ? ? ? ? 59 ARG A O 1 -ATOM 459 C CB . ARG A 1 59 ? 22.837 30.751 22.074 1.00 13.11 ? ? ? ? ? ? 59 ARG A CB 1 -ATOM 460 C CG . ARG A 1 59 ? 21.417 30.569 22.623 1.00 16.80 ? ? ? ? ? ? 59 ARG A CG 1 -ATOM 461 C CD . ARG A 1 59 ? 20.521 29.961 21.535 1.00 18.74 ? ? ? ? ? ? 59 ARG A CD 1 -ATOM 462 N NE . ARG A 1 59 ? 19.250 29.440 22.032 1.00 20.63 ? ? ? ? ? ? 59 ARG A NE 1 -ATOM 463 C CZ . ARG A 1 59 ? 18.147 30.165 22.193 1.00 22.94 ? ? ? ? ? ? 59 ARG A CZ 1 -ATOM 464 N NH1 . ARG A 1 59 ? 18.138 31.462 21.894 1.00 22.55 ? ? ? ? ? ? 59 ARG A NH1 1 -ATOM 465 N NH2 . ARG A 1 59 ? 17.051 29.594 22.686 1.00 23.68 ? ? ? ? ? ? 59 ARG A NH2 1 -ATOM 466 N N . THR A 1 60 ? 23.183 31.849 25.211 1.00 11.23 ? ? ? ? ? ? 60 THR A N 1 -ATOM 467 C CA . THR A 1 60 ? 23.120 31.458 26.611 1.00 11.84 ? ? ? ? ? ? 60 THR A CA 1 -ATOM 468 C C . THR A 1 60 ? 21.650 31.500 27.005 1.00 11.73 ? ? ? ? ? ? 60 THR A C 1 -ATOM 469 O O . THR A 1 60 ? 20.934 32.423 26.620 1.00 13.69 ? ? ? ? ? ? 60 THR A O 1 -ATOM 470 C CB . THR A 1 60 ? 23.916 32.451 27.519 1.00 10.13 ? ? ? ? ? ? 60 THR A CB 1 -ATOM 471 O OG1 . THR A 1 60 ? 25.320 32.302 27.276 1.00 10.55 ? ? ? ? ? ? 60 THR A OG1 1 -ATOM 472 C CG2 . THR A 1 60 ? 23.632 32.181 29.003 1.00 11.01 ? ? ? ? ? ? 60 THR A CG2 1 -ATOM 473 N N . THR A 1 61 ? 21.183 30.470 27.706 1.00 11.78 ? ? ? ? ? ? 61 THR A N 1 -ATOM 474 C CA . THR A 1 61 ? 19.797 30.413 28.175 1.00 11.54 ? ? ? ? ? ? 61 THR A CA 1 -ATOM 475 C C . THR A 1 61 ? 19.831 30.214 29.686 1.00 10.88 ? ? ? ? ? ? 61 THR A C 1 -ATOM 476 O O . THR A 1 61 ? 20.734 29.570 30.205 1.00 9.63 ? ? ? ? ? ? 61 THR A O 1 -ATOM 477 C CB . THR A 1 61 ? 18.965 29.229 27.539 1.00 12.65 ? ? ? ? ? ? 61 THR A CB 1 -ATOM 478 O OG1 . THR A 1 61 ? 19.563 27.976 27.874 1.00 14.13 ? ? ? ? ? ? 61 THR A OG1 1 -ATOM 479 C CG2 . THR A 1 61 ? 18.889 29.336 26.012 1.00 14.15 ? ? ? ? ? ? 61 THR A CG2 1 -ATOM 480 N N . GLU A 1 62 ? 18.878 30.828 30.382 1.00 12.14 ? ? ? ? ? ? 62 GLU A N 1 -ATOM 481 C CA . GLU A 1 62 ? 18.749 30.698 31.833 1.00 12.88 ? ? ? ? ? ? 62 GLU A CA 1 -ATOM 482 C C . GLU A 1 62 ? 17.283 30.444 32.100 1.00 12.21 ? ? ? ? ? ? 62 GLU A C 1 -ATOM 483 O O . GLU A 1 62 ? 16.450 31.270 31.745 1.00 13.95 ? ? ? ? ? ? 62 GLU A O 1 -ATOM 484 C CB . GLU A 1 62 ? 19.151 31.990 32.538 1.00 16.15 ? ? ? ? ? ? 62 GLU A CB 1 -ATOM 485 C CG . GLU A 1 62 ? 20.585 32.344 32.326 1.00 23.65 ? ? ? ? ? ? 62 GLU A CG 1 -ATOM 486 C CD . GLU A 1 62 ? 20.961 33.649 32.979 1.00 29.90 ? ? ? ? ? ? 62 GLU A CD 1 -ATOM 487 O OE1 . GLU A 1 62 ? 20.969 33.703 34.229 1.00 31.84 ? ? ? ? ? ? 62 GLU A OE1 1 -ATOM 488 O OE2 . GLU A 1 62 ? 21.258 34.616 32.236 1.00 33.89 ? ? ? ? ? ? 62 GLU A OE2 1 -ATOM 489 N N . ILE A 1 63 ? 16.943 29.292 32.657 1.00 10.43 ? ? ? ? ? ? 63 ILE A N 1 -ATOM 490 C CA . ILE A 1 63 ? 15.548 29.021 32.946 1.00 11.02 ? ? ? ? ? ? 63 ILE A CA 1 -ATOM 491 C C . ILE A 1 63 ? 15.352 28.816 34.446 1.00 11.60 ? ? ? ? ? ? 63 ILE A C 1 -ATOM 492 O O . ILE A 1 63 ? 16.286 28.434 35.144 1.00 9.20 ? ? ? ? ? ? 63 ILE A O 1 -ATOM 493 C CB . ILE A 1 63 ? 14.976 27.816 32.125 1.00 11.28 ? ? ? ? ? ? 63 ILE A CB 1 -ATOM 494 C CG1 . ILE A 1 63 ? 15.717 26.519 32.431 1.00 10.60 ? ? ? ? ? ? 63 ILE A CG1 1 -ATOM 495 C CG2 . ILE A 1 63 ? 15.020 28.129 30.638 1.00 11.62 ? ? ? ? ? ? 63 ILE A CG2 1 -ATOM 496 C CD1 . ILE A 1 63 ? 15.126 25.293 31.720 1.00 13.40 ? ? ? ? ? ? 63 ILE A CD1 1 -ATOM 497 N N . ASN A 1 64 ? 14.184 29.219 34.933 1.00 12.13 ? ? ? ? ? ? 64 ASN A N 1 -ATOM 498 C CA . ASN A 1 64 ? 13.824 29.083 36.343 1.00 14.79 ? ? ? ? ? ? 64 ASN A CA 1 -ATOM 499 C C . ASN A 1 64 ? 12.451 28.441 36.375 1.00 13.29 ? ? ? ? ? ? 64 ASN A C 1 -ATOM 500 O O . ASN A 1 64 ? 11.490 28.976 35.802 1.00 13.29 ? ? ? ? ? ? 64 ASN A O 1 -ATOM 501 C CB . ASN A 1 64 ? 13.732 30.450 37.054 1.00 16.87 ? ? ? ? ? ? 64 ASN A CB 1 -ATOM 502 C CG . ASN A 1 64 ? 15.079 31.089 37.279 1.00 20.91 ? ? ? ? ? ? 64 ASN A CG 1 -ATOM 503 O OD1 . ASN A 1 64 ? 15.775 30.764 38.238 1.00 22.91 ? ? ? ? ? ? 64 ASN A OD1 1 -ATOM 504 N ND2 . ASN A 1 64 ? 15.459 32.007 36.393 1.00 22.20 ? ? ? ? ? ? 64 ASN A ND2 1 -ATOM 505 N N . PHE A 1 65 ? 12.347 27.301 37.044 1.00 12.90 ? ? ? ? ? ? 65 PHE A N 1 -ATOM 506 C CA . PHE A 1 65 ? 11.058 26.641 37.132 1.00 12.63 ? ? ? ? ? ? 65 PHE A CA 1 -ATOM 507 C C . PHE A 1 65 ? 10.858 25.841 38.410 1.00 13.07 ? ? ? ? ? ? 65 PHE A C 1 -ATOM 508 O O . PHE A 1 65 ? 11.811 25.531 39.121 1.00 12.50 ? ? ? ? ? ? 65 PHE A O 1 -ATOM 509 C CB . PHE A 1 65 ? 10.829 25.731 35.922 1.00 11.31 ? ? ? ? ? ? 65 PHE A CB 1 -ATOM 510 C CG . PHE A 1 65 ? 11.794 24.586 35.825 1.00 12.32 ? ? ? ? ? ? 65 PHE A CG 1 -ATOM 511 C CD1 . PHE A 1 65 ? 11.549 23.386 36.494 1.00 10.31 ? ? ? ? ? ? 65 PHE A CD1 1 -ATOM 512 C CD2 . PHE A 1 65 ? 12.947 24.706 35.070 1.00 11.23 ? ? ? ? ? ? 65 PHE A CD2 1 -ATOM 513 C CE1 . PHE A 1 65 ? 12.441 22.329 36.413 1.00 11.00 ? ? ? ? ? ? 65 PHE A CE1 1 -ATOM 514 C CE2 . PHE A 1 65 ? 13.847 23.645 34.984 1.00 11.69 ? ? ? ? ? ? 65 PHE A CE2 1 -ATOM 515 C CZ . PHE A 1 65 ? 13.593 22.461 35.655 1.00 12.20 ? ? ? ? ? ? 65 PHE A CZ 1 -ATOM 516 N N . LYS A 1 66 ? 9.599 25.560 38.713 1.00 13.15 ? ? ? ? ? ? 66 LYS A N 1 -ATOM 517 C CA . LYS A 1 66 ? 9.251 24.735 39.849 1.00 13.41 ? ? ? ? ? ? 66 LYS A CA 1 -ATOM 518 C C . LYS A 1 66 ? 8.555 23.552 39.178 1.00 12.17 ? ? ? ? ? ? 66 LYS A C 1 -ATOM 519 O O . LYS A 1 66 ? 7.763 23.747 38.251 1.00 12.93 ? ? ? ? ? ? 66 LYS A O 1 -ATOM 520 C CB . LYS A 1 66 ? 8.313 25.498 40.800 1.00 16.68 ? ? ? ? ? ? 66 LYS A CB 1 -ATOM 521 C CG . LYS A 1 66 ? 7.722 24.639 41.907 1.00 24.60 ? ? ? ? ? ? 66 LYS A CG 1 -ATOM 522 C CD . LYS A 1 66 ? 7.391 25.453 43.165 1.00 28.53 ? ? ? ? ? ? 66 LYS A CD 1 -ATOM 523 C CE . LYS A 1 66 ? 6.664 24.585 44.213 1.00 32.17 ? ? ? ? ? ? 66 LYS A CE 1 -ATOM 524 N NZ . LYS A 1 66 ? 7.393 23.332 44.604 1.00 32.54 ? ? ? ? ? ? 66 LYS A NZ 1 -ATOM 525 N N . VAL A 1 67 ? 8.918 22.329 39.562 1.00 11.82 ? ? ? ? ? ? 67 VAL A N 1 -ATOM 526 C CA . VAL A 1 67 ? 8.295 21.141 38.975 1.00 10.93 ? ? ? ? ? ? 67 VAL A CA 1 -ATOM 527 C C . VAL A 1 67 ? 6.783 21.174 39.226 1.00 11.97 ? ? ? ? ? ? 67 VAL A C 1 -ATOM 528 O O . VAL A 1 67 ? 6.343 21.480 40.342 1.00 13.54 ? ? ? ? ? ? 67 VAL A O 1 -ATOM 529 C CB . VAL A 1 67 ? 8.908 19.827 39.541 1.00 10.09 ? ? ? ? ? ? 67 VAL A CB 1 -ATOM 530 C CG1 . VAL A 1 67 ? 8.271 18.617 38.883 1.00 10.96 ? ? ? ? ? ? 67 VAL A CG1 1 -ATOM 531 C CG2 . VAL A 1 67 ? 10.410 19.808 39.320 1.00 10.21 ? ? ? ? ? ? 67 VAL A CG2 1 -ATOM 532 N N . GLY A 1 68 ? 6.006 20.965 38.160 1.00 9.80 ? ? ? ? ? ? 68 GLY A N 1 -ATOM 533 C CA . GLY A 1 68 ? 4.557 20.962 38.265 1.00 9.33 ? ? ? ? ? ? 68 GLY A CA 1 -ATOM 534 C C . GLY A 1 68 ? 3.887 22.298 38.031 1.00 10.60 ? ? ? ? ? ? 68 GLY A C 1 -ATOM 535 O O . GLY A 1 68 ? 2.653 22.389 38.039 1.00 11.93 ? ? ? ? ? ? 68 GLY A O 1 -ATOM 536 N N . GLU A 1 69 ? 4.688 23.337 37.809 1.00 11.12 ? ? ? ? ? ? 69 GLU A N 1 -ATOM 537 C CA . GLU A 1 69 ? 4.165 24.682 37.553 1.00 12.64 ? ? ? ? ? ? 69 GLU A CA 1 -ATOM 538 C C . GLU A 1 69 ? 4.604 25.185 36.184 1.00 13.09 ? ? ? ? ? ? 69 GLU A C 1 -ATOM 539 O O . GLU A 1 69 ? 5.774 25.107 35.820 1.00 12.17 ? ? ? ? ? ? 69 GLU A O 1 -ATOM 540 C CB . GLU A 1 69 ? 4.578 25.642 38.668 1.00 12.20 ? ? ? ? ? ? 69 GLU A CB 1 -ATOM 541 C CG . GLU A 1 69 ? 3.857 25.282 39.964 1.00 17.44 ? ? ? ? ? ? 69 GLU A CG 1 -ATOM 542 C CD . GLU A 1 69 ? 4.116 26.211 41.138 1.00 21.02 ? ? ? ? ? ? 69 GLU A CD 1 -ATOM 543 O OE1 . GLU A 1 69 ? 4.496 27.384 40.945 1.00 21.43 ? ? ? ? ? ? 69 GLU A OE1 1 -ATOM 544 O OE2 . GLU A 1 69 ? 3.902 25.753 42.282 1.00 23.44 ? ? ? ? ? ? 69 GLU A OE2 1 -ATOM 545 N N . GLU A 1 70 ? 3.633 25.622 35.397 1.00 14.53 ? ? ? ? ? ? 70 GLU A N 1 -ATOM 546 C CA . GLU A 1 70 ? 3.912 26.102 34.059 1.00 15.80 ? ? ? ? ? ? 70 GLU A CA 1 -ATOM 547 C C . GLU A 1 70 ? 4.816 27.329 34.007 1.00 13.72 ? ? ? ? ? ? 70 GLU A C 1 -ATOM 548 O O . GLU A 1 70 ? 4.761 28.208 34.863 1.00 13.66 ? ? ? ? ? ? 70 GLU A O 1 -ATOM 549 C CB . GLU A 1 70 ? 2.606 26.359 33.320 1.00 19.99 ? ? ? ? ? ? 70 GLU A CB 1 -ATOM 550 C CG . GLU A 1 70 ? 2.814 26.634 31.851 1.00 28.23 ? ? ? ? ? ? 70 GLU A CG 1 -ATOM 551 C CD . GLU A 1 70 ? 1.518 26.678 31.097 1.00 32.73 ? ? ? ? ? ? 70 GLU A CD 1 -ATOM 552 O OE1 . GLU A 1 70 ? 0.975 25.589 30.789 1.00 35.76 ? ? ? ? ? ? 70 GLU A OE1 1 -ATOM 553 O OE2 . GLU A 1 70 ? 1.045 27.802 30.823 1.00 35.75 ? ? ? ? ? ? 70 GLU A OE2 1 -ATOM 554 N N . PHE A 1 71 ? 5.713 27.340 33.028 1.00 12.80 ? ? ? ? ? ? 71 PHE A N 1 -ATOM 555 C CA . PHE A 1 71 ? 6.638 28.448 32.837 1.00 12.36 ? ? ? ? ? ? 71 PHE A CA 1 -ATOM 556 C C . PHE A 1 71 ? 6.856 28.678 31.350 1.00 12.97 ? ? ? ? ? ? 71 PHE A C 1 -ATOM 557 O O . PHE A 1 71 ? 6.382 27.917 30.516 1.00 12.54 ? ? ? ? ? ? 71 PHE A O 1 -ATOM 558 C CB . PHE A 1 71 ? 7.975 28.243 33.589 1.00 10.02 ? ? ? ? ? ? 71 PHE A CB 1 -ATOM 559 C CG . PHE A 1 71 ? 8.851 27.148 33.033 1.00 10.48 ? ? ? ? ? ? 71 PHE A CG 1 -ATOM 560 C CD1 . PHE A 1 71 ? 8.549 25.815 33.256 1.00 9.95 ? ? ? ? ? ? 71 PHE A CD1 1 -ATOM 561 C CD2 . PHE A 1 71 ? 10.006 27.459 32.331 1.00 9.29 ? ? ? ? ? ? 71 PHE A CD2 1 -ATOM 562 C CE1 . PHE A 1 71 ? 9.380 24.811 32.793 1.00 9.74 ? ? ? ? ? ? 71 PHE A CE1 1 -ATOM 563 C CE2 . PHE A 1 71 ? 10.832 26.464 31.868 1.00 9.51 ? ? ? ? ? ? 71 PHE A CE2 1 -ATOM 564 C CZ . PHE A 1 71 ? 10.518 25.136 32.102 1.00 8.47 ? ? ? ? ? ? 71 PHE A CZ 1 -ATOM 565 N N . GLU A 1 72 ? 7.581 29.733 31.028 1.00 15.04 ? ? ? ? ? ? 72 GLU A N 1 -ATOM 566 C CA . GLU A 1 72 ? 7.826 30.063 29.644 1.00 17.19 ? ? ? ? ? ? 72 GLU A CA 1 -ATOM 567 C C . GLU A 1 72 ? 9.323 30.036 29.357 1.00 15.53 ? ? ? ? ? ? 72 GLU A C 1 -ATOM 568 O O . GLU A 1 72 ? 10.130 30.511 30.158 1.00 16.16 ? ? ? ? ? ? 72 GLU A O 1 -ATOM 569 C CB . GLU A 1 72 ? 7.248 31.448 29.379 1.00 22.03 ? ? ? ? ? ? 72 GLU A CB 1 -ATOM 570 C CG . GLU A 1 72 ? 6.700 31.658 28.002 1.00 30.80 ? ? ? ? ? ? 72 GLU A CG 1 -ATOM 571 C CD . GLU A 1 72 ? 6.157 33.060 27.827 1.00 34.75 ? ? ? ? ? ? 72 GLU A CD 1 -ATOM 572 O OE1 . GLU A 1 72 ? 5.014 33.309 28.276 1.00 35.88 ? ? ? ? ? ? 72 GLU A OE1 1 -ATOM 573 O OE2 . GLU A 1 72 ? 6.885 33.912 27.255 1.00 38.91 ? ? ? ? ? ? 72 GLU A OE2 1 -ATOM 574 N N . GLU A 1 73 ? 9.691 29.378 28.263 1.00 13.46 ? ? ? ? ? ? 73 GLU A N 1 -ATOM 575 C CA . GLU A 1 73 ? 11.088 29.302 27.836 1.00 13.89 ? ? ? ? ? ? 73 GLU A CA 1 -ATOM 576 C C . GLU A 1 73 ? 11.083 29.318 26.301 1.00 13.70 ? ? ? ? ? ? 73 GLU A C 1 -ATOM 577 O O . GLU A 1 73 ? 10.159 29.859 25.690 1.00 13.63 ? ? ? ? ? ? 73 GLU A O 1 -ATOM 578 C CB . GLU A 1 73 ? 11.780 28.032 28.379 1.00 12.63 ? ? ? ? ? ? 73 GLU A CB 1 -ATOM 579 C CG . GLU A 1 73 ? 11.145 26.706 27.986 1.00 10.55 ? ? ? ? ? ? 73 GLU A CG 1 -ATOM 580 C CD . GLU A 1 73 ? 11.997 25.499 28.366 1.00 8.94 ? ? ? ? ? ? 73 GLU A CD 1 -ATOM 581 O OE1 . GLU A 1 73 ? 13.191 25.650 28.642 1.00 12.29 ? ? ? ? ? ? 73 GLU A OE1 1 -ATOM 582 O OE2 . GLU A 1 73 ? 11.485 24.374 28.363 1.00 10.37 ? ? ? ? ? ? 73 GLU A OE2 1 -ATOM 583 N N . GLN A 1 74 ? 12.115 28.751 25.685 1.00 13.09 ? ? ? ? ? ? 74 GLN A N 1 -ATOM 584 C CA . GLN A 1 74 ? 12.187 28.691 24.239 1.00 13.16 ? ? ? ? ? ? 74 GLN A CA 1 -ATOM 585 C C . GLN A 1 74 ? 12.618 27.315 23.806 1.00 12.86 ? ? ? ? ? ? 74 GLN A C 1 -ATOM 586 O O . GLN A 1 74 ? 13.290 26.596 24.552 1.00 13.17 ? ? ? ? ? ? 74 GLN A O 1 -ATOM 587 C CB . GLN A 1 74 ? 13.218 29.685 23.706 1.00 15.91 ? ? ? ? ? ? 74 GLN A CB 1 -ATOM 588 C CG . GLN A 1 74 ? 12.803 31.133 23.779 1.00 19.68 ? ? ? ? ? ? 74 GLN A CG 1 -ATOM 589 C CD . GLN A 1 74 ? 13.827 32.066 23.159 1.00 21.00 ? ? ? ? ? ? 74 GLN A CD 1 -ATOM 590 O OE1 . GLN A 1 74 ? 15.010 31.730 23.024 1.00 22.37 ? ? ? ? ? ? 74 GLN A OE1 1 -ATOM 591 N NE2 . GLN A 1 74 ? 13.373 33.247 22.774 1.00 24.07 ? ? ? ? ? ? 74 GLN A NE2 1 -ATOM 592 N N . THR A 1 75 ? 12.229 26.935 22.600 1.00 10.98 ? ? ? ? ? ? 75 THR A N 1 -ATOM 593 C CA . THR A 1 75 ? 12.664 25.656 22.056 1.00 11.83 ? ? ? ? ? ? 75 THR A CA 1 -ATOM 594 C C . THR A 1 75 ? 14.162 25.828 21.729 1.00 11.24 ? ? ? ? ? ? 75 THR A C 1 -ATOM 595 O O . THR A 1 75 ? 14.681 26.951 21.764 1.00 9.95 ? ? ? ? ? ? 75 THR A O 1 -ATOM 596 C CB . THR A 1 75 ? 11.895 25.325 20.757 1.00 11.93 ? ? ? ? ? ? 75 THR A CB 1 -ATOM 597 O OG1 . THR A 1 75 ? 12.123 26.366 19.795 1.00 13.31 ? ? ? ? ? ? 75 THR A OG1 1 -ATOM 598 C CG2 . THR A 1 75 ? 10.396 25.202 21.042 1.00 13.29 ? ? ? ? ? ? 75 THR A CG2 1 -ATOM 599 N N . VAL A 1 76 ? 14.841 24.731 21.377 1.00 13.77 ? ? ? ? ? ? 76 VAL A N 1 -ATOM 600 C CA . VAL A 1 76 ? 16.278 24.762 21.049 1.00 14.39 ? ? ? ? ? ? 76 VAL A CA 1 -ATOM 601 C C . VAL A 1 76 ? 16.612 25.734 19.914 1.00 12.97 ? ? ? ? ? ? 76 VAL A C 1 -ATOM 602 O O . VAL A 1 76 ? 17.639 26.407 19.956 1.00 13.75 ? ? ? ? ? ? 76 VAL A O 1 -ATOM 603 C CB . VAL A 1 76 ? 16.827 23.351 20.680 1.00 15.44 ? ? ? ? ? ? 76 VAL A CB 1 -ATOM 604 C CG1 . VAL A 1 76 ? 18.332 23.314 20.844 1.00 17.74 ? ? ? ? ? ? 76 VAL A CG1 1 -ATOM 605 C CG2 . VAL A 1 76 ? 16.218 22.293 21.548 1.00 19.99 ? ? ? ? ? ? 76 VAL A CG2 1 -ATOM 606 N N . ASP A 1 77 ? 15.730 25.824 18.921 1.00 13.67 ? ? ? ? ? ? 77 ASP A N 1 -ATOM 607 C CA . ASP A 1 77 ? 15.933 26.727 17.789 1.00 14.47 ? ? ? ? ? ? 77 ASP A CA 1 -ATOM 608 C C . ASP A 1 77 ? 15.486 28.172 18.061 1.00 15.23 ? ? ? ? ? ? 77 ASP A C 1 -ATOM 609 O O . ASP A 1 77 ? 15.461 29.002 17.153 1.00 14.90 ? ? ? ? ? ? 77 ASP A O 1 -ATOM 610 C CB . ASP A 1 77 ? 15.301 26.158 16.503 1.00 15.63 ? ? ? ? ? ? 77 ASP A CB 1 -ATOM 611 C CG . ASP A 1 77 ? 13.790 26.007 16.585 1.00 15.92 ? ? ? ? ? ? 77 ASP A CG 1 -ATOM 612 O OD1 . ASP A 1 77 ? 13.260 25.470 17.586 1.00 14.64 ? ? ? ? ? ? 77 ASP A OD1 1 -ATOM 613 O OD2 . ASP A 1 77 ? 13.123 26.409 15.613 1.00 17.79 ? ? ? ? ? ? 77 ASP A OD2 1 -ATOM 614 N N . GLY A 1 78 ? 15.095 28.445 19.312 1.00 15.17 ? ? ? ? ? ? 78 GLY A N 1 -ATOM 615 C CA . GLY A 1 78 ? 14.709 29.790 19.726 1.00 15.90 ? ? ? ? ? ? 78 GLY A CA 1 -ATOM 616 C C . GLY A 1 78 ? 13.268 30.281 19.701 1.00 16.89 ? ? ? ? ? ? 78 GLY A C 1 -ATOM 617 O O . GLY A 1 78 ? 13.038 31.489 19.790 1.00 19.37 ? ? ? ? ? ? 78 GLY A O 1 -ATOM 618 N N . ARG A 1 79 ? 12.292 29.389 19.620 1.00 16.76 ? ? ? ? ? ? 79 ARG A N 1 -ATOM 619 C CA . ARG A 1 79 ? 10.896 29.822 19.587 1.00 18.08 ? ? ? ? ? ? 79 ARG A CA 1 -ATOM 620 C C . ARG A 1 79 ? 10.229 29.768 20.961 1.00 16.55 ? ? ? ? ? ? 79 ARG A C 1 -ATOM 621 O O . ARG A 1 79 ? 10.379 28.787 21.680 1.00 16.57 ? ? ? ? ? ? 79 ARG A O 1 -ATOM 622 C CB . ARG A 1 79 ? 10.112 28.961 18.604 1.00 20.74 ? ? ? ? ? ? 79 ARG A CB 1 -ATOM 623 C CG . ARG A 1 79 ? 10.667 28.997 17.194 1.00 25.89 ? ? ? ? ? ? 79 ARG A CG 1 -ATOM 624 C CD . ARG A 1 79 ? 9.986 27.976 16.310 1.00 29.77 ? ? ? ? ? ? 79 ARG A CD 1 -ATOM 625 N NE . ARG A 1 79 ? 10.144 26.626 16.842 1.00 34.52 ? ? ? ? ? ? 79 ARG A NE 1 -ATOM 626 C CZ . ARG A 1 79 ? 10.128 25.516 16.109 1.00 35.90 ? ? ? ? ? ? 79 ARG A CZ 1 -ATOM 627 N NH1 . ARG A 1 79 ? 9.971 25.580 14.789 1.00 37.70 ? ? ? ? ? ? 79 ARG A NH1 1 -ATOM 628 N NH2 . ARG A 1 79 ? 10.266 24.337 16.702 1.00 35.58 ? ? ? ? ? ? 79 ARG A NH2 1 -ATOM 629 N N . PRO A 1 80 ? 9.501 30.830 21.352 1.00 15.98 ? ? ? ? ? ? 80 PRO A N 1 -ATOM 630 C CA . PRO A 1 80 ? 8.819 30.867 22.651 1.00 15.47 ? ? ? ? ? ? 80 PRO A CA 1 -ATOM 631 C C . PRO A 1 80 ? 7.825 29.725 22.833 1.00 14.23 ? ? ? ? ? ? 80 PRO A C 1 -ATOM 632 O O . PRO A 1 80 ? 7.058 29.393 21.926 1.00 14.56 ? ? ? ? ? ? 80 PRO A O 1 -ATOM 633 C CB . PRO A 1 80 ? 8.100 32.220 22.628 1.00 15.48 ? ? ? ? ? ? 80 PRO A CB 1 -ATOM 634 C CG . PRO A 1 80 ? 9.010 33.057 21.846 1.00 18.18 ? ? ? ? ? ? 80 PRO A CG 1 -ATOM 635 C CD . PRO A 1 80 ? 9.418 32.145 20.696 1.00 17.08 ? ? ? ? ? ? 80 PRO A CD 1 -ATOM 636 N N . CYS A 1 81 ? 7.817 29.148 24.028 1.00 13.52 ? ? ? ? ? ? 81 CYS A N 1 -ATOM 637 C CA . CYS A 1 81 ? 6.914 28.055 24.331 1.00 12.41 ? ? ? ? ? ? 81 CYS A CA 1 -ATOM 638 C C . CYS A 1 81 ? 6.548 28.054 25.811 1.00 12.52 ? ? ? ? ? ? 81 CYS A C 1 -ATOM 639 O O . CYS A 1 81 ? 7.202 28.718 26.624 1.00 11.74 ? ? ? ? ? ? 81 CYS A O 1 -ATOM 640 C CB . CYS A 1 81 ? 7.563 26.705 23.950 1.00 11.59 ? ? ? ? ? ? 81 CYS A CB 1 -ATOM 641 S SG . CYS A 1 81 ? 9.063 26.255 24.894 1.00 12.86 ? ? ? ? ? ? 81 CYS A SG 1 -ATOM 642 N N . LYS A 1 82 ? 5.448 27.379 26.121 1.00 13.86 ? ? ? ? ? ? 82 LYS A N 1 -ATOM 643 C CA . LYS A 1 82 ? 4.988 27.197 27.492 1.00 14.38 ? ? ? ? ? ? 82 LYS A CA 1 -ATOM 644 C C . LYS A 1 82 ? 5.436 25.779 27.839 1.00 13.51 ? ? ? ? ? ? 82 LYS A C 1 -ATOM 645 O O . LYS A 1 82 ? 5.227 24.842 27.063 1.00 12.69 ? ? ? ? ? ? 82 LYS A O 1 -ATOM 646 C CB . LYS A 1 82 ? 3.473 27.299 27.589 1.00 18.36 ? ? ? ? ? ? 82 LYS A CB 1 -ATOM 647 C CG . LYS A 1 82 ? 2.940 28.716 27.584 1.00 26.02 ? ? ? ? ? ? 82 LYS A CG 1 -ATOM 648 C CD . LYS A 1 82 ? 3.353 29.506 28.826 1.00 31.13 ? ? ? ? ? ? 82 LYS A CD 1 -ATOM 649 C CE . LYS A 1 82 ? 2.686 30.894 28.832 1.00 35.39 ? ? ? ? ? ? 82 LYS A CE 1 -ATOM 650 N NZ . LYS A 1 82 ? 2.868 31.652 30.120 1.00 37.63 ? ? ? ? ? ? 82 LYS A NZ 1 -ATOM 651 N N . SER A 1 83 ? 6.110 25.638 28.974 1.00 11.15 ? ? ? ? ? ? 83 SER A N 1 -ATOM 652 C CA . SER A 1 83 ? 6.624 24.352 29.397 1.00 10.10 ? ? ? ? ? ? 83 SER A CA 1 -ATOM 653 C C . SER A 1 83 ? 6.083 23.931 30.752 1.00 11.16 ? ? ? ? ? ? 83 SER A C 1 -ATOM 654 O O . SER A 1 83 ? 5.721 24.769 31.575 1.00 10.21 ? ? ? ? ? ? 83 SER A O 1 -ATOM 655 C CB . SER A 1 83 ? 8.149 24.418 29.446 1.00 10.30 ? ? ? ? ? ? 83 SER A CB 1 -ATOM 656 O OG . SER A 1 83 ? 8.686 24.518 28.132 1.00 11.50 ? ? ? ? ? ? 83 SER A OG 1 -ATOM 657 N N . LEU A 1 84 ? 6.028 22.620 30.954 1.00 11.17 ? ? ? ? ? ? 84 LEU A N 1 -ATOM 658 C CA . LEU A 1 84 ? 5.557 22.016 32.192 1.00 11.84 ? ? ? ? ? ? 84 LEU A CA 1 -ATOM 659 C C . LEU A 1 84 ? 6.427 20.793 32.470 1.00 10.42 ? ? ? ? ? ? 84 LEU A C 1 -ATOM 660 O O . LEU A 1 84 ? 6.444 19.846 31.684 1.00 11.20 ? ? ? ? ? ? 84 LEU A O 1 -ATOM 661 C CB . LEU A 1 84 ? 4.091 21.576 32.067 1.00 13.44 ? ? ? ? ? ? 84 LEU A CB 1 -ATOM 662 C CG . LEU A 1 84 ? 3.552 20.784 33.270 1.00 15.74 ? ? ? ? ? ? 84 LEU A CG 1 -ATOM 663 C CD1 . LEU A 1 84 ? 3.515 21.683 34.484 1.00 16.96 ? ? ? ? ? ? 84 LEU A CD1 1 -ATOM 664 C CD2 . LEU A 1 84 ? 2.178 20.231 32.982 1.00 18.76 ? ? ? ? ? ? 84 LEU A CD2 1 -ATOM 665 N N . VAL A 1 85 ? 7.146 20.828 33.589 1.00 9.60 ? ? ? ? ? ? 85 VAL A N 1 -ATOM 666 C CA . VAL A 1 85 ? 8.028 19.738 34.006 1.00 9.50 ? ? ? ? ? ? 85 VAL A CA 1 -ATOM 667 C C . VAL A 1 85 ? 7.344 18.878 35.082 1.00 9.74 ? ? ? ? ? ? 85 VAL A C 1 -ATOM 668 O O . VAL A 1 85 ? 6.680 19.404 35.985 1.00 9.28 ? ? ? ? ? ? 85 VAL A O 1 -ATOM 669 C CB . VAL A 1 85 ? 9.384 20.291 34.598 1.00 8.89 ? ? ? ? ? ? 85 VAL A CB 1 -ATOM 670 C CG1 . VAL A 1 85 ? 10.327 19.140 34.970 1.00 8.20 ? ? ? ? ? ? 85 VAL A CG1 1 -ATOM 671 C CG2 . VAL A 1 85 ? 10.062 21.227 33.612 1.00 8.48 ? ? ? ? ? ? 85 VAL A CG2 1 -ATOM 672 N N . LYS A 1 86 ? 7.504 17.563 34.971 1.00 9.96 ? ? ? ? ? ? 86 LYS A N 1 -ATOM 673 C CA . LYS A 1 86 ? 6.946 16.621 35.945 1.00 11.92 ? ? ? ? ? ? 86 LYS A CA 1 -ATOM 674 C C . LYS A 1 86 ? 8.003 15.558 36.247 1.00 11.88 ? ? ? ? ? ? 86 LYS A C 1 -ATOM 675 O O . LYS A 1 86 ? 8.917 15.340 35.453 1.00 11.00 ? ? ? ? ? ? 86 LYS A O 1 -ATOM 676 C CB . LYS A 1 86 ? 5.700 15.911 35.385 1.00 12.40 ? ? ? ? ? ? 86 LYS A CB 1 -ATOM 677 C CG . LYS A 1 86 ? 4.538 16.819 35.058 1.00 16.01 ? ? ? ? ? ? 86 LYS A CG 1 -ATOM 678 C CD . LYS A 1 86 ? 3.333 16.017 34.559 1.00 21.36 ? ? ? ? ? ? 86 LYS A CD 1 -ATOM 679 C CE . LYS A 1 86 ? 2.140 16.939 34.345 1.00 23.23 ? ? ? ? ? ? 86 LYS A CE 1 -ATOM 680 N NZ . LYS A 1 86 ? 0.919 16.212 33.929 1.00 28.41 ? ? ? ? ? ? 86 LYS A NZ 1 -ATOM 681 N N . TRP A 1 87 ? 7.868 14.889 37.386 1.00 10.75 ? ? ? ? ? ? 87 TRP A N 1 -ATOM 682 C CA . TRP A 1 87 ? 8.775 13.811 37.738 1.00 9.53 ? ? ? ? ? ? 87 TRP A CA 1 -ATOM 683 C C . TRP A 1 87 ? 8.238 12.559 37.052 1.00 9.89 ? ? ? ? ? ? 87 TRP A C 1 -ATOM 684 O O . TRP A 1 87 ? 7.144 12.107 37.370 1.00 11.80 ? ? ? ? ? ? 87 TRP A O 1 -ATOM 685 C CB . TRP A 1 87 ? 8.791 13.569 39.268 1.00 8.76 ? ? ? ? ? ? 87 TRP A CB 1 -ATOM 686 C CG . TRP A 1 87 ? 9.494 14.641 40.062 1.00 8.86 ? ? ? ? ? ? 87 TRP A CG 1 -ATOM 687 C CD1 . TRP A 1 87 ? 8.923 15.525 40.939 1.00 8.80 ? ? ? ? ? ? 87 TRP A CD1 1 -ATOM 688 C CD2 . TRP A 1 87 ? 10.889 14.990 39.992 1.00 9.42 ? ? ? ? ? ? 87 TRP A CD2 1 -ATOM 689 N NE1 . TRP A 1 87 ? 9.872 16.410 41.400 1.00 8.01 ? ? ? ? ? ? 87 TRP A NE1 1 -ATOM 690 C CE2 . TRP A 1 87 ? 11.086 16.103 40.835 1.00 10.85 ? ? ? ? ? ? 87 TRP A CE2 1 -ATOM 691 C CE3 . TRP A 1 87 ? 11.985 14.475 39.283 1.00 9.60 ? ? ? ? ? ? 87 TRP A CE3 1 -ATOM 692 C CZ2 . TRP A 1 87 ? 12.340 16.716 40.994 1.00 11.45 ? ? ? ? ? ? 87 TRP A CZ2 1 -ATOM 693 C CZ3 . TRP A 1 87 ? 13.230 15.084 39.438 1.00 10.72 ? ? ? ? ? ? 87 TRP A CZ3 1 -ATOM 694 C CH2 . TRP A 1 87 ? 13.395 16.192 40.289 1.00 11.78 ? ? ? ? ? ? 87 TRP A CH2 1 -ATOM 695 N N . GLU A 1 88 ? 8.954 12.040 36.064 1.00 9.93 ? ? ? ? ? ? 88 GLU A N 1 -ATOM 696 C CA . GLU A 1 88 ? 8.526 10.807 35.416 1.00 11.30 ? ? ? ? ? ? 88 GLU A CA 1 -ATOM 697 C C . GLU A 1 88 ? 8.826 9.726 36.448 1.00 11.75 ? ? ? ? ? ? 88 GLU A C 1 -ATOM 698 O O . GLU A 1 88 ? 8.068 8.784 36.623 1.00 12.78 ? ? ? ? ? ? 88 GLU A O 1 -ATOM 699 C CB . GLU A 1 88 ? 9.337 10.541 34.156 1.00 13.50 ? ? ? ? ? ? 88 GLU A CB 1 -ATOM 700 C CG . GLU A 1 88 ? 8.917 9.261 33.454 1.00 18.67 ? ? ? ? ? ? 88 GLU A CG 1 -ATOM 701 C CD . GLU A 1 88 ? 9.756 8.958 32.226 1.00 23.49 ? ? ? ? ? ? 88 GLU A CD 1 -ATOM 702 O OE1 . GLU A 1 88 ? 9.581 9.650 31.205 1.00 26.53 ? ? ? ? ? ? 88 GLU A OE1 1 -ATOM 703 O OE2 . GLU A 1 88 ? 10.587 8.025 32.276 1.00 26.54 ? ? ? ? ? ? 88 GLU A OE2 1 -ATOM 704 N N . SER A 1 89 ? 9.972 9.870 37.103 1.00 11.49 ? ? ? ? ? ? 89 SER A N 1 -ATOM 705 C CA . SER A 1 89 ? 10.402 8.954 38.158 1.00 11.10 ? ? ? ? ? ? 89 SER A CA 1 -ATOM 706 C C . SER A 1 89 ? 11.206 9.776 39.163 1.00 11.14 ? ? ? ? ? ? 89 SER A C 1 -ATOM 707 O O . SER A 1 89 ? 11.397 10.983 38.979 1.00 9.92 ? ? ? ? ? ? 89 SER A O 1 -ATOM 708 C CB . SER A 1 89 ? 11.221 7.778 37.604 1.00 12.43 ? ? ? ? ? ? 89 SER A CB 1 -ATOM 709 O OG . SER A 1 89 ? 12.396 8.215 36.947 1.00 14.39 ? ? ? ? ? ? 89 SER A OG 1 -ATOM 710 N N . GLU A 1 90 ? 11.674 9.130 40.227 1.00 10.17 ? ? ? ? ? ? 90 GLU A N 1 -ATOM 711 C CA . GLU A 1 90 ? 12.433 9.826 41.254 1.00 10.83 ? ? ? ? ? ? 90 GLU A CA 1 -ATOM 712 C C . GLU A 1 90 ? 13.657 10.629 40.772 1.00 9.86 ? ? ? ? ? ? 90 GLU A C 1 -ATOM 713 O O . GLU A 1 90 ? 13.932 11.715 41.289 1.00 10.30 ? ? ? ? ? ? 90 GLU A O 1 -ATOM 714 C CB . GLU A 1 90 ? 12.858 8.846 42.348 1.00 11.92 ? ? ? ? ? ? 90 GLU A CB 1 -ATOM 715 C CG . GLU A 1 90 ? 13.536 9.572 43.487 1.00 16.53 ? ? ? ? ? ? 90 GLU A CG 1 -ATOM 716 C CD . GLU A 1 90 ? 13.912 8.671 44.644 1.00 19.80 ? ? ? ? ? ? 90 GLU A CD 1 -ATOM 717 O OE1 . GLU A 1 90 ? 14.122 7.464 44.426 1.00 21.18 ? ? ? ? ? ? 90 GLU A OE1 1 -ATOM 718 O OE2 . GLU A 1 90 ? 14.012 9.187 45.774 1.00 22.91 ? ? ? ? ? ? 90 GLU A OE2 1 -ATOM 719 N N . ASN A 1 91 ? 14.376 10.102 39.783 1.00 8.79 ? ? ? ? ? ? 91 ASN A N 1 -ATOM 720 C CA . ASN A 1 91 ? 15.578 10.767 39.274 1.00 10.50 ? ? ? ? ? ? 91 ASN A CA 1 -ATOM 721 C C . ASN A 1 91 ? 15.455 11.289 37.855 1.00 9.69 ? ? ? ? ? ? 91 ASN A C 1 -ATOM 722 O O . ASN A 1 91 ? 16.467 11.627 37.246 1.00 7.10 ? ? ? ? ? ? 91 ASN A O 1 -ATOM 723 C CB . ASN A 1 91 ? 16.760 9.798 39.305 1.00 14.33 ? ? ? ? ? ? 91 ASN A CB 1 -ATOM 724 C CG . ASN A 1 91 ? 17.064 9.307 40.693 1.00 17.71 ? ? ? ? ? ? 91 ASN A CG 1 -ATOM 725 O OD1 . ASN A 1 91 ? 17.445 10.087 41.560 1.00 20.87 ? ? ? ? ? ? 91 ASN A OD1 1 -ATOM 726 N ND2 . ASN A 1 91 ? 16.855 8.016 40.928 1.00 19.39 ? ? ? ? ? ? 91 ASN A ND2 1 -ATOM 727 N N . LYS A 1 92 ? 14.230 11.387 37.352 1.00 8.60 ? ? ? ? ? ? 92 LYS A N 1 -ATOM 728 C CA . LYS A 1 92 ? 14.016 11.835 35.981 1.00 8.88 ? ? ? ? ? ? 92 LYS A CA 1 -ATOM 729 C C . LYS A 1 92 ? 12.861 12.812 35.807 1.00 8.61 ? ? ? ? ? ? 92 LYS A C 1 -ATOM 730 O O . LYS A 1 92 ? 11.721 12.511 36.168 1.00 8.95 ? ? ? ? ? ? 92 LYS A O 1 -ATOM 731 C CB . LYS A 1 92 ? 13.781 10.626 35.078 1.00 9.10 ? ? ? ? ? ? 92 LYS A CB 1 -ATOM 732 C CG . LYS A 1 92 ? 13.566 10.996 33.618 1.00 11.95 ? ? ? ? ? ? 92 LYS A CG 1 -ATOM 733 C CD . LYS A 1 92 ? 13.467 9.762 32.759 1.00 14.04 ? ? ? ? ? ? 92 LYS A CD 1 -ATOM 734 C CE . LYS A 1 92 ? 13.333 10.124 31.299 1.00 16.33 ? ? ? ? ? ? 92 LYS A CE 1 -ATOM 735 N NZ . LYS A 1 92 ? 13.129 8.884 30.506 1.00 17.37 ? ? ? ? ? ? 92 LYS A NZ 1 -ATOM 736 N N . MET A 1 93 ? 13.172 13.988 35.268 1.00 7.58 ? ? ? ? ? ? 93 MET A N 1 -ATOM 737 C CA . MET A 1 93 ? 12.159 14.985 34.995 1.00 8.21 ? ? ? ? ? ? 93 MET A CA 1 -ATOM 738 C C . MET A 1 93 ? 11.915 15.038 33.496 1.00 9.18 ? ? ? ? ? ? 93 MET A C 1 -ATOM 739 O O . MET A 1 93 ? 12.833 14.838 32.690 1.00 7.74 ? ? ? ? ? ? 93 MET A O 1 -ATOM 740 C CB . MET A 1 93 ? 12.565 16.359 35.523 1.00 9.68 ? ? ? ? ? ? 93 MET A CB 1 -ATOM 741 C CG . MET A 1 93 ? 13.826 16.925 34.937 1.00 13.16 ? ? ? ? ? ? 93 MET A CG 1 -ATOM 742 S SD . MET A 1 93 ? 14.238 18.543 35.628 1.00 17.49 ? ? ? ? ? ? 93 MET A SD 1 -ATOM 743 C CE . MET A 1 93 ? 15.009 18.106 37.076 1.00 18.53 ? ? ? ? ? ? 93 MET A CE 1 -ATOM 744 N N . VAL A 1 94 ? 10.658 15.239 33.128 1.00 9.48 ? ? ? ? ? ? 94 VAL A N 1 -ATOM 745 C CA . VAL A 1 94 ? 10.266 15.334 31.726 1.00 9.55 ? ? ? ? ? ? 94 VAL A CA 1 -ATOM 746 C C . VAL A 1 94 ? 9.516 16.639 31.528 1.00 10.10 ? ? ? ? ? ? 94 VAL A C 1 -ATOM 747 O O . VAL A 1 94 ? 8.683 17.024 32.364 1.00 9.47 ? ? ? ? ? ? 94 VAL A O 1 -ATOM 748 C CB . VAL A 1 94 ? 9.371 14.164 31.315 1.00 11.05 ? ? ? ? ? ? 94 VAL A CB 1 -ATOM 749 C CG1 . VAL A 1 94 ? 8.878 14.354 29.878 1.00 12.88 ? ? ? ? ? ? 94 VAL A CG1 1 -ATOM 750 C CG2 . VAL A 1 94 ? 10.147 12.866 31.420 1.00 14.00 ? ? ? ? ? ? 94 VAL A CG2 1 -ATOM 751 N N . CYS A 1 95 ? 9.802 17.312 30.413 1.00 9.49 ? ? ? ? ? ? 95 CYS A N 1 -ATOM 752 C CA . CYS A 1 95 ? 9.169 18.582 30.094 1.00 8.82 ? ? ? ? ? ? 95 CYS A CA 1 -ATOM 753 C C . CYS A 1 95 ? 8.431 18.559 28.758 1.00 11.70 ? ? ? ? ? ? 95 CYS A C 1 -ATOM 754 O O . CYS A 1 95 ? 9.014 18.215 27.723 1.00 12.29 ? ? ? ? ? ? 95 CYS A O 1 -ATOM 755 C CB . CYS A 1 95 ? 10.229 19.679 30.059 1.00 8.79 ? ? ? ? ? ? 95 CYS A CB 1 -ATOM 756 S SG . CYS A 1 95 ? 9.620 21.322 29.690 1.00 10.97 ? ? ? ? ? ? 95 CYS A SG 1 -ATOM 757 N N . GLU A 1 96 ? 7.149 18.902 28.791 1.00 10.87 ? ? ? ? ? ? 96 GLU A N 1 -ATOM 758 C CA . GLU A 1 96 ? 6.342 18.962 27.587 1.00 14.78 ? ? ? ? ? ? 96 GLU A CA 1 -ATOM 759 C C . GLU A 1 96 ? 6.267 20.439 27.182 1.00 13.83 ? ? ? ? ? ? 96 GLU A C 1 -ATOM 760 O O . GLU A 1 96 ? 6.044 21.311 28.030 1.00 12.79 ? ? ? ? ? ? 96 GLU A O 1 -ATOM 761 C CB . GLU A 1 96 ? 4.957 18.397 27.885 1.00 20.21 ? ? ? ? ? ? 96 GLU A CB 1 -ATOM 762 C CG . GLU A 1 96 ? 3.981 18.432 26.726 1.00 32.46 ? ? ? ? ? ? 96 GLU A CG 1 -ATOM 763 C CD . GLU A 1 96 ? 2.646 17.765 27.065 1.00 38.97 ? ? ? ? ? ? 96 GLU A CD 1 -ATOM 764 O OE1 . GLU A 1 96 ? 2.053 18.108 28.128 1.00 42.61 ? ? ? ? ? ? 96 GLU A OE1 1 -ATOM 765 O OE2 . GLU A 1 96 ? 2.201 16.892 26.271 1.00 42.17 ? ? ? ? ? ? 96 GLU A OE2 1 -ATOM 766 N N . GLN A 1 97 ? 6.513 20.725 25.903 1.00 13.39 ? ? ? ? ? ? 97 GLN A N 1 -ATOM 767 C CA . GLN A 1 97 ? 6.489 22.100 25.402 1.00 13.55 ? ? ? ? ? ? 97 GLN A CA 1 -ATOM 768 C C . GLN A 1 97 ? 5.357 22.334 24.400 1.00 15.88 ? ? ? ? ? ? 97 GLN A C 1 -ATOM 769 O O . GLN A 1 97 ? 5.013 21.455 23.591 1.00 16.25 ? ? ? ? ? ? 97 GLN A O 1 -ATOM 770 C CB . GLN A 1 97 ? 7.823 22.465 24.747 1.00 12.20 ? ? ? ? ? ? 97 GLN A CB 1 -ATOM 771 C CG . GLN A 1 97 ? 9.033 22.324 25.650 1.00 12.55 ? ? ? ? ? ? 97 GLN A CG 1 -ATOM 772 C CD . GLN A 1 97 ? 10.321 22.613 24.927 1.00 14.20 ? ? ? ? ? ? 97 GLN A CD 1 -ATOM 773 O OE1 . GLN A 1 97 ? 10.478 22.288 23.749 1.00 12.94 ? ? ? ? ? ? 97 GLN A OE1 1 -ATOM 774 N NE2 . GLN A 1 97 ? 11.260 23.235 25.627 1.00 14.75 ? ? ? ? ? ? 97 GLN A NE2 1 -ATOM 775 N N . LYS A 1 98 ? 4.801 23.541 24.450 1.00 17.30 ? ? ? ? ? ? 98 LYS A N 1 -ATOM 776 C CA . LYS A 1 98 ? 3.696 23.952 23.582 1.00 19.78 ? ? ? ? ? ? 98 LYS A CA 1 -ATOM 777 C C . LYS A 1 98 ? 3.990 25.340 23.019 1.00 18.56 ? ? ? ? ? ? 98 LYS A C 1 -ATOM 778 O O . LYS A 1 98 ? 4.162 26.293 23.771 1.00 17.70 ? ? ? ? ? ? 98 LYS A O 1 -ATOM 779 C CB . LYS A 1 98 ? 2.389 23.953 24.389 1.00 23.30 ? ? ? ? ? ? 98 LYS A CB 1 -ATOM 780 C CG . LYS A 1 98 ? 1.294 24.857 23.867 1.00 30.94 ? ? ? ? ? ? 98 LYS A CG 1 -ATOM 781 C CD . LYS A 1 98 ? 0.210 25.047 24.934 1.00 37.10 ? ? ? ? ? ? 98 LYS A CD 1 -ATOM 782 C CE . LYS A 1 98 ? -0.849 26.072 24.520 1.00 39.73 ? ? ? ? ? ? 98 LYS A CE 1 -ATOM 783 N NZ . LYS A 1 98 ? -0.326 27.476 24.541 1.00 42.46 ? ? ? ? ? ? 98 LYS A NZ 1 -ATOM 784 N N . LEU A 1 99 ? 4.073 25.445 21.696 1.00 19.35 ? ? ? ? ? ? 99 LEU A N 1 -ATOM 785 C CA . LEU A 1 99 ? 4.357 26.721 21.041 1.00 21.32 ? ? ? ? ? ? 99 LEU A CA 1 -ATOM 786 C C . LEU A 1 99 ? 3.307 27.770 21.351 1.00 22.86 ? ? ? ? ? ? 99 LEU A C 1 -ATOM 787 O O . LEU A 1 99 ? 2.108 27.496 21.261 1.00 23.41 ? ? ? ? ? ? 99 LEU A O 1 -ATOM 788 C CB . LEU A 1 99 ? 4.466 26.542 19.526 1.00 22.09 ? ? ? ? ? ? 99 LEU A CB 1 -ATOM 789 C CG . LEU A 1 99 ? 5.692 25.792 18.997 1.00 22.72 ? ? ? ? ? ? 99 LEU A CG 1 -ATOM 790 C CD1 . LEU A 1 99 ? 5.585 25.639 17.490 1.00 23.04 ? ? ? ? ? ? 99 LEU A CD1 1 -ATOM 791 C CD2 . LEU A 1 99 ? 6.951 26.548 19.372 1.00 23.61 ? ? ? ? ? ? 99 LEU A CD2 1 -ATOM 792 N N . LEU A 1 100 ? 3.767 28.962 21.722 1.00 24.11 ? ? ? ? ? ? 100 LEU A N 1 -ATOM 793 C CA . LEU A 1 100 ? 2.879 30.070 22.051 1.00 27.59 ? ? ? ? ? ? 100 LEU A CA 1 -ATOM 794 C C . LEU A 1 100 ? 2.130 30.545 20.815 1.00 30.94 ? ? ? ? ? ? 100 LEU A C 1 -ATOM 795 O O . LEU A 1 100 ? 0.951 30.908 20.877 1.00 31.34 ? ? ? ? ? ? 100 LEU A O 1 -ATOM 796 C CB . LEU A 1 100 ? 3.680 31.227 22.640 1.00 25.50 ? ? ? ? ? ? 100 LEU A CB 1 -ATOM 797 C CG . LEU A 1 100 ? 4.254 30.947 24.020 1.00 24.80 ? ? ? ? ? ? 100 LEU A CG 1 -ATOM 798 C CD1 . LEU A 1 100 ? 4.960 32.171 24.542 1.00 26.59 ? ? ? ? ? ? 100 LEU A CD1 1 -ATOM 799 C CD2 . LEU A 1 100 ? 3.141 30.554 24.935 1.00 24.80 ? ? ? ? ? ? 100 LEU A CD2 1 -ATOM 800 N N . LYS A 1 101 ? 2.835 30.531 19.689 1.00 34.60 ? ? ? ? ? ? 101 LYS A N 1 -ATOM 801 C CA . LYS A 1 101 ? 2.282 30.961 18.413 1.00 37.81 ? ? ? ? ? ? 101 LYS A CA 1 -ATOM 802 C C . LYS A 1 101 ? 2.847 30.088 17.292 1.00 37.39 ? ? ? ? ? ? 101 LYS A C 1 -ATOM 803 O O . LYS A 1 101 ? 4.019 29.687 17.319 1.00 37.22 ? ? ? ? ? ? 101 LYS A O 1 -ATOM 804 C CB . LYS A 1 101 ? 2.653 32.429 18.147 1.00 40.57 ? ? ? ? ? ? 101 LYS A CB 1 -ATOM 805 C CG . LYS A 1 101 ? 2.182 33.426 19.212 1.00 45.13 ? ? ? ? ? ? 101 LYS A CG 1 -ATOM 806 C CD . LYS A 1 101 ? 2.955 34.741 19.125 1.00 48.57 ? ? ? ? ? ? 101 LYS A CD 1 -ATOM 807 C CE . LYS A 1 101 ? 4.479 34.527 19.248 1.00 51.31 ? ? ? ? ? ? 101 LYS A CE 1 -ATOM 808 N NZ . LYS A 1 101 ? 4.917 33.952 20.559 1.00 51.14 ? ? ? ? ? ? 101 LYS A NZ 1 -ATOM 809 N N . GLY A 1 102 ? 1.997 29.786 16.318 1.00 37.21 ? ? ? ? ? ? 102 GLY A N 1 -ATOM 810 C CA . GLY A 1 102 ? 2.423 28.993 15.184 1.00 36.82 ? ? ? ? ? ? 102 GLY A CA 1 -ATOM 811 C C . GLY A 1 102 ? 2.333 27.494 15.344 1.00 36.36 ? ? ? ? ? ? 102 GLY A C 1 -ATOM 812 O O . GLY A 1 102 ? 1.690 26.977 16.265 1.00 35.74 ? ? ? ? ? ? 102 GLY A O 1 -ATOM 813 N N . GLU A 1 103 ? 2.954 26.803 14.395 1.00 35.74 ? ? ? ? ? ? 103 GLU A N 1 -ATOM 814 C CA . GLU A 1 103 ? 2.988 25.348 14.377 1.00 35.50 ? ? ? ? ? ? 103 GLU A CA 1 -ATOM 815 C C . GLU A 1 103 ? 4.418 24.880 14.140 1.00 31.92 ? ? ? ? ? ? 103 GLU A C 1 -ATOM 816 O O . GLU A 1 103 ? 5.281 25.654 13.723 1.00 31.61 ? ? ? ? ? ? 103 GLU A O 1 -ATOM 817 C CB . GLU A 1 103 ? 2.077 24.784 13.274 1.00 39.37 ? ? ? ? ? ? 103 GLU A CB 1 -ATOM 818 C CG . GLU A 1 103 ? 0.652 24.422 13.712 1.00 45.52 ? ? ? ? ? ? 103 GLU A CG 1 -ATOM 819 C CD . GLU A 1 103 ? -0.383 25.503 13.395 1.00 50.23 ? ? ? ? ? ? 103 GLU A CD 1 -ATOM 820 O OE1 . GLU A 1 103 ? -0.130 26.346 12.499 1.00 53.12 ? ? ? ? ? ? 103 GLU A OE1 1 -ATOM 821 O OE2 . GLU A 1 103 ? -1.464 25.500 14.036 1.00 52.16 ? ? ? ? ? ? 103 GLU A OE2 1 -ATOM 822 N N . GLY A 1 104 ? 4.653 23.604 14.414 1.00 28.97 ? ? ? ? ? ? 104 GLY A N 1 -ATOM 823 C CA . GLY A 1 104 ? 5.967 23.024 14.231 1.00 25.41 ? ? ? ? ? ? 104 GLY A CA 1 -ATOM 824 C C . GLY A 1 104 ? 6.012 21.648 14.863 1.00 22.09 ? ? ? ? ? ? 104 GLY A C 1 -ATOM 825 O O . GLY A 1 104 ? 4.987 21.160 15.347 1.00 21.89 ? ? ? ? ? ? 104 GLY A O 1 -ATOM 826 N N . PRO A 1 105 ? 7.176 20.976 14.832 1.00 19.50 ? ? ? ? ? ? 105 PRO A N 1 -ATOM 827 C CA . PRO A 1 105 ? 7.338 19.640 15.418 1.00 17.92 ? ? ? ? ? ? 105 PRO A CA 1 -ATOM 828 C C . PRO A 1 105 ? 7.020 19.664 16.914 1.00 15.61 ? ? ? ? ? ? 105 PRO A C 1 -ATOM 829 O O . PRO A 1 105 ? 7.170 20.696 17.567 1.00 14.42 ? ? ? ? ? ? 105 PRO A O 1 -ATOM 830 C CB . PRO A 1 105 ? 8.828 19.348 15.202 1.00 18.86 ? ? ? ? ? ? 105 PRO A CB 1 -ATOM 831 C CG . PRO A 1 105 ? 9.188 20.164 14.005 1.00 18.76 ? ? ? ? ? ? 105 PRO A CG 1 -ATOM 832 C CD . PRO A 1 105 ? 8.423 21.440 14.199 1.00 18.40 ? ? ? ? ? ? 105 PRO A CD 1 -ATOM 833 N N . LYS A 1 106 ? 6.552 18.541 17.444 1.00 16.02 ? ? ? ? ? ? 106 LYS A N 1 -ATOM 834 C CA . LYS A 1 106 ? 6.255 18.453 18.868 1.00 16.93 ? ? ? ? ? ? 106 LYS A CA 1 -ATOM 835 C C . LYS A 1 106 ? 7.609 18.305 19.554 1.00 15.49 ? ? ? ? ? ? 106 LYS A C 1 -ATOM 836 O O . LYS A 1 106 ? 8.397 17.437 19.183 1.00 14.76 ? ? ? ? ? ? 106 LYS A O 1 -ATOM 837 C CB . LYS A 1 106 ? 5.387 17.229 19.174 1.00 20.98 ? ? ? ? ? ? 106 LYS A CB 1 -ATOM 838 C CG . LYS A 1 106 ? 5.015 17.097 20.662 1.00 27.98 ? ? ? ? ? ? 106 LYS A CG 1 -ATOM 839 C CD . LYS A 1 106 ? 4.463 18.433 21.229 1.00 33.23 ? ? ? ? ? ? 106 LYS A CD 1 -ATOM 840 C CE . LYS A 1 106 ? 4.250 18.417 22.764 1.00 35.21 ? ? ? ? ? ? 106 LYS A CE 1 -ATOM 841 N NZ . LYS A 1 106 ? 5.519 18.251 23.566 1.00 33.75 ? ? ? ? ? ? 106 LYS A NZ 1 -ATOM 842 N N . THR A 1 107 ? 7.907 19.167 20.515 1.00 13.91 ? ? ? ? ? ? 107 THR A N 1 -ATOM 843 C CA . THR A 1 107 ? 9.203 19.086 21.190 1.00 12.14 ? ? ? ? ? ? 107 THR A CA 1 -ATOM 844 C C . THR A 1 107 ? 9.083 18.819 22.681 1.00 11.66 ? ? ? ? ? ? 107 THR A C 1 -ATOM 845 O O . THR A 1 107 ? 8.061 19.120 23.295 1.00 10.59 ? ? ? ? ? ? 107 THR A O 1 -ATOM 846 C CB . THR A 1 107 ? 10.012 20.382 21.016 1.00 12.37 ? ? ? ? ? ? 107 THR A CB 1 -ATOM 847 O OG1 . THR A 1 107 ? 9.263 21.480 21.547 1.00 12.36 ? ? ? ? ? ? 107 THR A OG1 1 -ATOM 848 C CG2 . THR A 1 107 ? 10.327 20.643 19.544 1.00 12.62 ? ? ? ? ? ? 107 THR A CG2 1 -ATOM 849 N N . SER A 1 108 ? 10.140 18.249 23.250 1.00 10.16 ? ? ? ? ? ? 108 SER A N 1 -ATOM 850 C CA . SER A 1 108 ? 10.192 17.975 24.681 1.00 9.98 ? ? ? ? ? ? 108 SER A CA 1 -ATOM 851 C C . SER A 1 108 ? 11.649 17.774 25.081 1.00 9.90 ? ? ? ? ? ? 108 SER A C 1 -ATOM 852 O O . SER A 1 108 ? 12.549 17.774 24.227 1.00 8.48 ? ? ? ? ? ? 108 SER A O 1 -ATOM 853 C CB . SER A 1 108 ? 9.370 16.729 25.024 1.00 9.84 ? ? ? ? ? ? 108 SER A CB 1 -ATOM 854 O OG . SER A 1 108 ? 9.844 15.601 24.313 1.00 13.87 ? ? ? ? ? ? 108 SER A OG 1 -ATOM 855 N N . TRP A 1 109 ? 11.890 17.708 26.386 1.00 7.96 ? ? ? ? ? ? 109 TRP A N 1 -ATOM 856 C CA . TRP A 1 109 ? 13.233 17.446 26.894 1.00 7.85 ? ? ? ? ? ? 109 TRP A CA 1 -ATOM 857 C C . TRP A 1 109 ? 13.109 16.693 28.209 1.00 7.56 ? ? ? ? ? ? 109 TRP A C 1 -ATOM 858 O O . TRP A 1 109 ? 12.053 16.728 28.837 1.00 8.14 ? ? ? ? ? ? 109 TRP A O 1 -ATOM 859 C CB . TRP A 1 109 ? 14.094 18.722 27.051 1.00 8.25 ? ? ? ? ? ? 109 TRP A CB 1 -ATOM 860 C CG . TRP A 1 109 ? 13.627 19.829 28.007 1.00 8.07 ? ? ? ? ? ? 109 TRP A CG 1 -ATOM 861 C CD1 . TRP A 1 109 ? 13.120 21.046 27.648 1.00 9.28 ? ? ? ? ? ? 109 TRP A CD1 1 -ATOM 862 C CD2 . TRP A 1 109 ? 13.745 19.865 29.450 1.00 9.31 ? ? ? ? ? ? 109 TRP A CD2 1 -ATOM 863 N NE1 . TRP A 1 109 ? 12.929 21.836 28.760 1.00 9.69 ? ? ? ? ? ? 109 TRP A NE1 1 -ATOM 864 C CE2 . TRP A 1 109 ? 13.306 21.136 29.878 1.00 9.04 ? ? ? ? ? ? 109 TRP A CE2 1 -ATOM 865 C CE3 . TRP A 1 109 ? 14.186 18.939 30.416 1.00 9.92 ? ? ? ? ? ? 109 TRP A CE3 1 -ATOM 866 C CZ2 . TRP A 1 109 ? 13.286 21.515 31.228 1.00 9.72 ? ? ? ? ? ? 109 TRP A CZ2 1 -ATOM 867 C CZ3 . TRP A 1 109 ? 14.163 19.316 31.758 1.00 10.25 ? ? ? ? ? ? 109 TRP A CZ3 1 -ATOM 868 C CH2 . TRP A 1 109 ? 13.717 20.593 32.149 1.00 10.11 ? ? ? ? ? ? 109 TRP A CH2 1 -ATOM 869 N N . THR A 1 110 ? 14.136 15.924 28.549 1.00 7.39 ? ? ? ? ? ? 110 THR A N 1 -ATOM 870 C CA . THR A 1 110 ? 14.168 15.176 29.808 1.00 6.23 ? ? ? ? ? ? 110 THR A CA 1 -ATOM 871 C C . THR A 1 110 ? 15.577 15.334 30.395 1.00 7.40 ? ? ? ? ? ? 110 THR A C 1 -ATOM 872 O O . THR A 1 110 ? 16.558 15.563 29.652 1.00 6.43 ? ? ? ? ? ? 110 THR A O 1 -ATOM 873 C CB . THR A 1 110 ? 13.887 13.633 29.626 1.00 7.17 ? ? ? ? ? ? 110 THR A CB 1 -ATOM 874 O OG1 . THR A 1 110 ? 15.000 13.002 28.973 1.00 7.49 ? ? ? ? ? ? 110 THR A OG1 1 -ATOM 875 C CG2 . THR A 1 110 ? 12.616 13.377 28.803 1.00 6.64 ? ? ? ? ? ? 110 THR A CG2 1 -ATOM 876 N N . ARG A 1 111 ? 15.669 15.293 31.727 1.00 6.72 ? ? ? ? ? ? 111 ARG A N 1 -ATOM 877 C CA . ARG A 1 111 ? 16.966 15.356 32.425 1.00 6.27 ? ? ? ? ? ? 111 ARG A CA 1 -ATOM 878 C C . ARG A 1 111 ? 16.924 14.287 33.483 1.00 7.89 ? ? ? ? ? ? 111 ARG A C 1 -ATOM 879 O O . ARG A 1 111 ? 15.928 14.156 34.193 1.00 8.35 ? ? ? ? ? ? 111 ARG A O 1 -ATOM 880 C CB . ARG A 1 111 ? 17.240 16.722 33.068 1.00 6.20 ? ? ? ? ? ? 111 ARG A CB 1 -ATOM 881 C CG . ARG A 1 111 ? 17.703 17.765 32.060 1.00 7.38 ? ? ? ? ? ? 111 ARG A CG 1 -ATOM 882 C CD . ARG A 1 111 ? 18.100 19.072 32.727 1.00 8.70 ? ? ? ? ? ? 111 ARG A CD 1 -ATOM 883 N NE . ARG A 1 111 ? 18.783 19.965 31.784 1.00 9.83 ? ? ? ? ? ? 111 ARG A NE 1 -ATOM 884 C CZ . ARG A 1 111 ? 18.158 20.804 30.963 1.00 10.23 ? ? ? ? ? ? 111 ARG A CZ 1 -ATOM 885 N NH1 . ARG A 1 111 ? 16.840 20.869 30.966 1.00 10.89 ? ? ? ? ? ? 111 ARG A NH1 1 -ATOM 886 N NH2 . ARG A 1 111 ? 18.847 21.590 30.144 1.00 11.56 ? ? ? ? ? ? 111 ARG A NH2 1 -ATOM 887 N N . GLU A 1 112 ? 17.957 13.464 33.534 1.00 7.64 ? ? ? ? ? ? 112 GLU A N 1 -ATOM 888 C CA . GLU A 1 112 ? 17.977 12.402 34.527 1.00 10.31 ? ? ? ? ? ? 112 GLU A CA 1 -ATOM 889 C C . GLU A 1 112 ? 19.356 12.142 35.113 1.00 9.93 ? ? ? ? ? ? 112 GLU A C 1 -ATOM 890 O O . GLU A 1 112 ? 20.367 12.273 34.425 1.00 7.92 ? ? ? ? ? ? 112 GLU A O 1 -ATOM 891 C CB . GLU A 1 112 ? 17.401 11.118 33.940 1.00 14.05 ? ? ? ? ? ? 112 GLU A CB 1 -ATOM 892 C CG . GLU A 1 112 ? 18.213 10.489 32.836 1.00 20.37 ? ? ? ? ? ? 112 GLU A CG 1 -ATOM 893 C CD . GLU A 1 112 ? 17.484 9.325 32.177 1.00 25.09 ? ? ? ? ? ? 112 GLU A CD 1 -ATOM 894 O OE1 . GLU A 1 112 ? 17.223 8.308 32.883 1.00 22.36 ? ? ? ? ? ? 112 GLU A OE1 1 -ATOM 895 O OE2 . GLU A 1 112 ? 17.175 9.443 30.955 1.00 25.10 ? ? ? ? ? ? 112 GLU A OE2 1 -ATOM 896 N N . LEU A 1 113 ? 19.387 11.816 36.401 1.00 8.96 ? ? ? ? ? ? 113 LEU A N 1 -ATOM 897 C CA . LEU A 1 113 ? 20.634 11.503 37.091 1.00 12.04 ? ? ? ? ? ? 113 LEU A CA 1 -ATOM 898 C C . LEU A 1 113 ? 20.789 9.991 37.081 1.00 12.06 ? ? ? ? ? ? 113 LEU A C 1 -ATOM 899 O O . LEU A 1 113 ? 19.906 9.270 37.559 1.00 12.08 ? ? ? ? ? ? 113 LEU A O 1 -ATOM 900 C CB . LEU A 1 113 ? 20.575 11.983 38.532 1.00 14.38 ? ? ? ? ? ? 113 LEU A CB 1 -ATOM 901 C CG . LEU A 1 113 ? 20.768 13.465 38.799 1.00 17.46 ? ? ? ? ? ? 113 LEU A CG 1 -ATOM 902 C CD1 . LEU A 1 113 ? 20.709 13.656 40.298 1.00 19.61 ? ? ? ? ? ? 113 LEU A CD1 1 -ATOM 903 C CD2 . LEU A 1 113 ? 22.128 13.945 38.266 1.00 18.46 ? ? ? ? ? ? 113 LEU A CD2 1 -ATOM 904 N N . THR A 1 114 ? 21.895 9.502 36.535 1.00 11.06 ? ? ? ? ? ? 114 THR A N 1 -ATOM 905 C CA . THR A 1 114 ? 22.110 8.062 36.452 1.00 11.74 ? ? ? ? ? ? 114 THR A CA 1 -ATOM 906 C C . THR A 1 114 ? 22.816 7.522 37.686 1.00 11.41 ? ? ? ? ? ? 114 THR A C 1 -ATOM 907 O O . THR A 1 114 ? 23.327 8.282 38.501 1.00 11.47 ? ? ? ? ? ? 114 THR A O 1 -ATOM 908 C CB . THR A 1 114 ? 22.894 7.700 35.188 1.00 12.89 ? ? ? ? ? ? 114 THR A CB 1 -ATOM 909 O OG1 . THR A 1 114 ? 24.109 8.451 35.164 1.00 15.50 ? ? ? ? ? ? 114 THR A OG1 1 -ATOM 910 C CG2 . THR A 1 114 ? 22.075 8.037 33.951 1.00 14.75 ? ? ? ? ? ? 114 THR A CG2 1 -ATOM 911 N N . ASN A 1 115 ? 22.834 6.202 37.808 1.00 13.23 ? ? ? ? ? ? 115 ASN A N 1 -ATOM 912 C CA . ASN A 1 115 ? 23.441 5.538 38.951 1.00 16.19 ? ? ? ? ? ? 115 ASN A CA 1 -ATOM 913 C C . ASN A 1 115 ? 24.930 5.761 39.139 1.00 14.24 ? ? ? ? ? ? 115 ASN A C 1 -ATOM 914 O O . ASN A 1 115 ? 25.432 5.626 40.256 1.00 14.74 ? ? ? ? ? ? 115 ASN A O 1 -ATOM 915 C CB . ASN A 1 115 ? 23.123 4.047 38.918 1.00 21.89 ? ? ? ? ? ? 115 ASN A CB 1 -ATOM 916 C CG . ASN A 1 115 ? 21.703 3.754 39.357 1.00 29.77 ? ? ? ? ? ? 115 ASN A CG 1 -ATOM 917 O OD1 . ASN A 1 115 ? 20.955 3.046 38.669 1.00 34.83 ? ? ? ? ? ? 115 ASN A OD1 1 -ATOM 918 N ND2 . ASN A 1 115 ? 21.313 4.310 40.516 1.00 32.90 ? ? ? ? ? ? 115 ASN A ND2 1 -ATOM 919 N N . ASP A 1 116 ? 25.626 6.095 38.055 1.00 12.05 ? ? ? ? ? ? 116 ASP A N 1 -ATOM 920 C CA . ASP A 1 116 ? 27.061 6.364 38.094 1.00 11.99 ? ? ? ? ? ? 116 ASP A CA 1 -ATOM 921 C C . ASP A 1 116 ? 27.424 7.821 38.397 1.00 11.45 ? ? ? ? ? ? 116 ASP A C 1 -ATOM 922 O O . ASP A 1 116 ? 28.592 8.184 38.393 1.00 12.23 ? ? ? ? ? ? 116 ASP A O 1 -ATOM 923 C CB . ASP A 1 116 ? 27.764 5.875 36.806 1.00 13.89 ? ? ? ? ? ? 116 ASP A CB 1 -ATOM 924 C CG . ASP A 1 116 ? 27.177 6.474 35.512 1.00 16.58 ? ? ? ? ? ? 116 ASP A CG 1 -ATOM 925 O OD1 . ASP A 1 116 ? 26.263 7.303 35.569 1.00 19.66 ? ? ? ? ? ? 116 ASP A OD1 1 -ATOM 926 O OD2 . ASP A 1 116 ? 27.651 6.113 34.422 1.00 20.14 ? ? ? ? ? ? 116 ASP A OD2 1 -ATOM 927 N N . GLY A 1 117 ? 26.420 8.647 38.675 1.00 10.58 ? ? ? ? ? ? 117 GLY A N 1 -ATOM 928 C CA . GLY A 1 117 ? 26.669 10.042 38.997 1.00 9.83 ? ? ? ? ? ? 117 GLY A CA 1 -ATOM 929 C C . GLY A 1 117 ? 26.652 11.019 37.831 1.00 9.97 ? ? ? ? ? ? 117 GLY A C 1 -ATOM 930 O O . GLY A 1 117 ? 26.945 12.192 38.019 1.00 10.45 ? ? ? ? ? ? 117 GLY A O 1 -ATOM 931 N N . GLU A 1 118 ? 26.289 10.550 36.638 1.00 9.43 ? ? ? ? ? ? 118 GLU A N 1 -ATOM 932 C CA . GLU A 1 118 ? 26.242 11.413 35.458 1.00 7.79 ? ? ? ? ? ? 118 GLU A CA 1 -ATOM 933 C C . GLU A 1 118 ? 24.834 11.955 35.213 1.00 7.60 ? ? ? ? ? ? 118 GLU A C 1 -ATOM 934 O O . GLU A 1 118 ? 23.872 11.565 35.885 1.00 8.05 ? ? ? ? ? ? 118 GLU A O 1 -ATOM 935 C CB . GLU A 1 118 ? 26.776 10.653 34.241 1.00 8.86 ? ? ? ? ? ? 118 GLU A CB 1 -ATOM 936 C CG . GLU A 1 118 ? 28.227 10.234 34.427 1.00 9.64 ? ? ? ? ? ? 118 GLU A CG 1 -ATOM 937 C CD . GLU A 1 118 ? 28.770 9.370 33.310 1.00 13.39 ? ? ? ? ? ? 118 GLU A CD 1 -ATOM 938 O OE1 . GLU A 1 118 ? 28.036 9.043 32.355 1.00 11.90 ? ? ? ? ? ? 118 GLU A OE1 1 -ATOM 939 O OE2 . GLU A 1 118 ? 29.956 8.998 33.405 1.00 16.59 ? ? ? ? ? ? 118 GLU A OE2 1 -ATOM 940 N N . LEU A 1 119 ? 24.732 12.884 34.269 1.00 7.57 ? ? ? ? ? ? 119 LEU A N 1 -ATOM 941 C CA . LEU A 1 119 ? 23.467 13.513 33.917 1.00 6.94 ? ? ? ? ? ? 119 LEU A CA 1 -ATOM 942 C C . LEU A 1 119 ? 23.189 13.277 32.431 1.00 8.29 ? ? ? ? ? ? 119 LEU A C 1 -ATOM 943 O O . LEU A 1 119 ? 24.070 13.506 31.593 1.00 8.23 ? ? ? ? ? ? 119 LEU A O 1 -ATOM 944 C CB . LEU A 1 119 ? 23.556 15.023 34.184 1.00 7.83 ? ? ? ? ? ? 119 LEU A CB 1 -ATOM 945 C CG . LEU A 1 119 ? 22.417 15.972 33.810 1.00 9.54 ? ? ? ? ? ? 119 LEU A CG 1 -ATOM 946 C CD1 . LEU A 1 119 ? 21.213 15.661 34.618 1.00 11.05 ? ? ? ? ? ? 119 LEU A CD1 1 -ATOM 947 C CD2 . LEU A 1 119 ? 22.822 17.421 34.066 1.00 12.54 ? ? ? ? ? ? 119 LEU A CD2 1 -ATOM 948 N N . ILE A 1 120 ? 22.010 12.743 32.119 1.00 6.17 ? ? ? ? ? ? 120 ILE A N 1 -ATOM 949 C CA . ILE A 1 120 ? 21.638 12.529 30.730 1.00 6.22 ? ? ? ? ? ? 120 ILE A CA 1 -ATOM 950 C C . ILE A 1 120 ? 20.527 13.511 30.354 1.00 7.47 ? ? ? ? ? ? 120 ILE A C 1 -ATOM 951 O O . ILE A 1 120 ? 19.493 13.580 31.036 1.00 6.54 ? ? ? ? ? ? 120 ILE A O 1 -ATOM 952 C CB . ILE A 1 120 ? 21.103 11.118 30.485 1.00 7.19 ? ? ? ? ? ? 120 ILE A CB 1 -ATOM 953 C CG1 . ILE A 1 120 ? 22.171 10.070 30.801 1.00 8.26 ? ? ? ? ? ? 120 ILE A CG1 1 -ATOM 954 C CG2 . ILE A 1 120 ? 20.556 11.003 29.047 1.00 6.54 ? ? ? ? ? ? 120 ILE A CG2 1 -ATOM 955 C CD1 . ILE A 1 120 ? 21.668 8.658 30.600 1.00 9.35 ? ? ? ? ? ? 120 ILE A CD1 1 -ATOM 956 N N . LEU A 1 121 ? 20.771 14.301 29.306 1.00 6.41 ? ? ? ? ? ? 121 LEU A N 1 -ATOM 957 C CA . LEU A 1 121 ? 19.783 15.236 28.779 1.00 6.25 ? ? ? ? ? ? 121 LEU A CA 1 -ATOM 958 C C . LEU A 1 121 ? 19.299 14.693 27.426 1.00 7.41 ? ? ? ? ? ? 121 LEU A C 1 -ATOM 959 O O . LEU A 1 121 ? 20.115 14.242 26.619 1.00 6.01 ? ? ? ? ? ? 121 LEU A O 1 -ATOM 960 C CB . LEU A 1 121 ? 20.400 16.624 28.526 1.00 7.37 ? ? ? ? ? ? 121 LEU A CB 1 -ATOM 961 C CG . LEU A 1 121 ? 19.607 17.580 27.597 1.00 7.96 ? ? ? ? ? ? 121 LEU A CG 1 -ATOM 962 C CD1 . LEU A 1 121 ? 18.340 18.117 28.290 1.00 7.91 ? ? ? ? ? ? 121 LEU A CD1 1 -ATOM 963 C CD2 . LEU A 1 121 ? 20.501 18.739 27.151 1.00 7.96 ? ? ? ? ? ? 121 LEU A CD2 1 -ATOM 964 N N . THR A 1 122 ? 17.988 14.607 27.222 1.00 6.71 ? ? ? ? ? ? 122 THR A N 1 -ATOM 965 C CA . THR A 1 122 ? 17.514 14.205 25.898 1.00 7.80 ? ? ? ? ? ? 122 THR A CA 1 -ATOM 966 C C . THR A 1 122 ? 16.633 15.334 25.402 1.00 8.58 ? ? ? ? ? ? 122 THR A C 1 -ATOM 967 O O . THR A 1 122 ? 15.988 16.034 26.194 1.00 7.21 ? ? ? ? ? ? 122 THR A O 1 -ATOM 968 C CB . THR A 1 122 ? 16.754 12.843 25.832 1.00 7.51 ? ? ? ? ? ? 122 THR A CB 1 -ATOM 969 O OG1 . THR A 1 122 ? 15.422 12.992 26.313 1.00 9.27 ? ? ? ? ? ? 122 THR A OG1 1 -ATOM 970 C CG2 . THR A 1 122 ? 17.484 11.759 26.622 1.00 7.86 ? ? ? ? ? ? 122 THR A CG2 1 -ATOM 971 N N . MET A 1 123 ? 16.732 15.613 24.110 1.00 7.87 ? ? ? ? ? ? 123 MET A N 1 -ATOM 972 C CA . MET A 1 123 ? 15.904 16.643 23.494 1.00 9.22 ? ? ? ? ? ? 123 MET A CA 1 -ATOM 973 C C . MET A 1 123 ? 15.194 15.950 22.337 1.00 8.66 ? ? ? ? ? ? 123 MET A C 1 -ATOM 974 O O . MET A 1 123 ? 15.828 15.189 21.601 1.00 8.09 ? ? ? ? ? ? 123 MET A O 1 -ATOM 975 C CB . MET A 1 123 ? 16.760 17.818 23.019 1.00 9.37 ? ? ? ? ? ? 123 MET A CB 1 -ATOM 976 C CG . MET A 1 123 ? 17.359 18.612 24.171 1.00 11.81 ? ? ? ? ? ? 123 MET A CG 1 -ATOM 977 S SD . MET A 1 123 ? 18.325 20.048 23.658 1.00 16.59 ? ? ? ? ? ? 123 MET A SD 1 -ATOM 978 C CE . MET A 1 123 ? 19.871 19.278 23.173 1.00 14.10 ? ? ? ? ? ? 123 MET A CE 1 -ATOM 979 N N . THR A 1 124 ? 13.895 16.195 22.186 1.00 7.20 ? ? ? ? ? ? 124 THR A N 1 -ATOM 980 C CA . THR A 1 124 ? 13.133 15.534 21.134 1.00 9.54 ? ? ? ? ? ? 124 THR A CA 1 -ATOM 981 C C . THR A 1 124 ? 12.407 16.513 20.222 1.00 10.12 ? ? ? ? ? ? 124 THR A C 1 -ATOM 982 O O . THR A 1 124 ? 11.941 17.563 20.665 1.00 9.54 ? ? ? ? ? ? 124 THR A O 1 -ATOM 983 C CB . THR A 1 124 ? 12.073 14.552 21.756 1.00 10.74 ? ? ? ? ? ? 124 THR A CB 1 -ATOM 984 O OG1 . THR A 1 124 ? 12.740 13.544 22.535 1.00 11.99 ? ? ? ? ? ? 124 THR A OG1 1 -ATOM 985 C CG2 . THR A 1 124 ? 11.247 13.865 20.679 1.00 11.66 ? ? ? ? ? ? 124 THR A CG2 1 -ATOM 986 N N . ALA A 1 125 ? 12.346 16.167 18.935 1.00 11.06 ? ? ? ? ? ? 125 ALA A N 1 -ATOM 987 C CA . ALA A 1 125 ? 11.634 16.962 17.923 1.00 11.63 ? ? ? ? ? ? 125 ALA A CA 1 -ATOM 988 C C . ALA A 1 125 ? 10.981 15.878 17.078 1.00 13.46 ? ? ? ? ? ? 125 ALA A C 1 -ATOM 989 O O . ALA A 1 125 ? 11.669 15.144 16.352 1.00 13.11 ? ? ? ? ? ? 125 ALA A O 1 -ATOM 990 C CB . ALA A 1 125 ? 12.603 17.786 17.091 1.00 13.16 ? ? ? ? ? ? 125 ALA A CB 1 -ATOM 991 N N . ASP A 1 126 ? 9.664 15.754 17.216 1.00 14.63 ? ? ? ? ? ? 126 ASP A N 1 -ATOM 992 C CA . ASP A 1 126 ? 8.901 14.721 16.536 1.00 17.86 ? ? ? ? ? ? 126 ASP A CA 1 -ATOM 993 C C . ASP A 1 126 ? 9.512 13.364 16.905 1.00 18.66 ? ? ? ? ? ? 126 ASP A C 1 -ATOM 994 O O . ASP A 1 126 ? 9.519 13.006 18.080 1.00 19.38 ? ? ? ? ? ? 126 ASP A O 1 -ATOM 995 C CB . ASP A 1 126 ? 8.835 14.982 15.023 1.00 18.40 ? ? ? ? ? ? 126 ASP A CB 1 -ATOM 996 C CG . ASP A 1 126 ? 7.786 16.032 14.660 1.00 22.34 ? ? ? ? ? ? 126 ASP A CG 1 -ATOM 997 O OD1 . ASP A 1 126 ? 6.800 16.198 15.422 1.00 23.23 ? ? ? ? ? ? 126 ASP A OD1 1 -ATOM 998 O OD2 . ASP A 1 126 ? 7.940 16.702 13.621 1.00 24.32 ? ? ? ? ? ? 126 ASP A OD2 1 -ATOM 999 N N . ASP A 1 127 ? 10.064 12.629 15.945 1.00 20.19 ? ? ? ? ? ? 127 ASP A N 1 -ATOM 1000 C CA . ASP A 1 127 ? 10.656 11.333 16.271 1.00 21.56 ? ? ? ? ? ? 127 ASP A CA 1 -ATOM 1001 C C . ASP A 1 127 ? 12.175 11.279 16.416 1.00 18.85 ? ? ? ? ? ? 127 ASP A C 1 -ATOM 1002 O O . ASP A 1 127 ? 12.732 10.219 16.657 1.00 20.67 ? ? ? ? ? ? 127 ASP A O 1 -ATOM 1003 C CB . ASP A 1 127 ? 10.178 10.263 15.303 1.00 26.47 ? ? ? ? ? ? 127 ASP A CB 1 -ATOM 1004 C CG . ASP A 1 127 ? 9.043 9.450 15.880 1.00 33.21 ? ? ? ? ? ? 127 ASP A CG 1 -ATOM 1005 O OD1 . ASP A 1 127 ? 7.892 9.959 15.934 1.00 36.08 ? ? ? ? ? ? 127 ASP A OD1 1 -ATOM 1006 O OD2 . ASP A 1 127 ? 9.318 8.308 16.318 1.00 38.35 ? ? ? ? ? ? 127 ASP A OD2 1 -ATOM 1007 N N . VAL A 1 128 ? 12.836 12.418 16.281 1.00 15.22 ? ? ? ? ? ? 128 VAL A N 1 -ATOM 1008 C CA . VAL A 1 128 ? 14.286 12.486 16.407 1.00 12.83 ? ? ? ? ? ? 128 VAL A CA 1 -ATOM 1009 C C . VAL A 1 128 ? 14.681 12.843 17.835 1.00 11.58 ? ? ? ? ? ? 128 VAL A C 1 -ATOM 1010 O O . VAL A 1 128 ? 14.176 13.811 18.408 1.00 9.74 ? ? ? ? ? ? 128 VAL A O 1 -ATOM 1011 C CB . VAL A 1 128 ? 14.864 13.503 15.423 1.00 12.79 ? ? ? ? ? ? 128 VAL A CB 1 -ATOM 1012 C CG1 . VAL A 1 128 ? 16.338 13.757 15.706 1.00 12.93 ? ? ? ? ? ? 128 VAL A CG1 1 -ATOM 1013 C CG2 . VAL A 1 128 ? 14.677 12.968 14.005 1.00 14.30 ? ? ? ? ? ? 128 VAL A CG2 1 -ATOM 1014 N N . VAL A 1 129 ? 15.586 12.051 18.397 1.00 9.29 ? ? ? ? ? ? 129 VAL A N 1 -ATOM 1015 C CA . VAL A 1 129 ? 16.054 12.257 19.761 1.00 7.95 ? ? ? ? ? ? 129 VAL A CA 1 -ATOM 1016 C C . VAL A 1 129 ? 17.558 12.546 19.842 1.00 7.49 ? ? ? ? ? ? 129 VAL A C 1 -ATOM 1017 O O . VAL A 1 129 ? 18.374 11.816 19.276 1.00 8.73 ? ? ? ? ? ? 129 VAL A O 1 -ATOM 1018 C CB . VAL A 1 129 ? 15.764 11.007 20.617 1.00 9.43 ? ? ? ? ? ? 129 VAL A CB 1 -ATOM 1019 C CG1 . VAL A 1 129 ? 16.153 11.253 22.076 1.00 9.09 ? ? ? ? ? ? 129 VAL A CG1 1 -ATOM 1020 C CG2 . VAL A 1 129 ? 14.293 10.610 20.495 1.00 9.45 ? ? ? ? ? ? 129 VAL A CG2 1 -ATOM 1021 N N . CYS A 1 130 ? 17.912 13.630 20.534 1.00 7.54 ? ? ? ? ? ? 130 CYS A N 1 -ATOM 1022 C CA . CYS A 1 130 ? 19.305 14.010 20.756 1.00 6.47 ? ? ? ? ? ? 130 CYS A CA 1 -ATOM 1023 C C . CYS A 1 130 ? 19.670 13.627 22.200 1.00 6.61 ? ? ? ? ? ? 130 CYS A C 1 -ATOM 1024 O O . CYS A 1 130 ? 18.955 13.992 23.135 1.00 7.53 ? ? ? ? ? ? 130 CYS A O 1 -ATOM 1025 C CB . CYS A 1 130 ? 19.485 15.517 20.544 1.00 6.05 ? ? ? ? ? ? 130 CYS A CB 1 -ATOM 1026 S SG . CYS A 1 130 ? 21.063 16.183 21.077 1.00 8.82 ? ? ? ? ? ? 130 CYS A SG 1 -ATOM 1027 N N . THR A 1 131 ? 20.786 12.925 22.372 1.00 6.58 ? ? ? ? ? ? 131 THR A N 1 -ATOM 1028 C CA . THR A 1 131 ? 21.241 12.462 23.693 1.00 5.93 ? ? ? ? ? ? 131 THR A CA 1 -ATOM 1029 C C . THR A 1 131 ? 22.569 13.102 24.054 1.00 6.18 ? ? ? ? ? ? 131 THR A C 1 -ATOM 1030 O O . THR A 1 131 ? 23.528 13.003 23.294 1.00 5.77 ? ? ? ? ? ? 131 THR A O 1 -ATOM 1031 C CB . THR A 1 131 ? 21.419 10.914 23.699 1.00 6.63 ? ? ? ? ? ? 131 THR A CB 1 -ATOM 1032 O OG1 . THR A 1 131 ? 20.199 10.299 23.289 1.00 7.60 ? ? ? ? ? ? 131 THR A OG1 1 -ATOM 1033 C CG2 . THR A 1 131 ? 21.763 10.399 25.091 1.00 7.76 ? ? ? ? ? ? 131 THR A CG2 1 -ATOM 1034 N N . ARG A 1 132 ? 22.624 13.780 25.202 1.00 6.29 ? ? ? ? ? ? 132 ARG A N 1 -ATOM 1035 C CA . ARG A 1 132 ? 23.853 14.429 25.660 1.00 7.67 ? ? ? ? ? ? 132 ARG A CA 1 -ATOM 1036 C C . ARG A 1 132 ? 24.108 13.960 27.093 1.00 7.19 ? ? ? ? ? ? 132 ARG A C 1 -ATOM 1037 O O . ARG A 1 132 ? 23.184 13.895 27.902 1.00 8.65 ? ? ? ? ? ? 132 ARG A O 1 -ATOM 1038 C CB . ARG A 1 132 ? 23.719 15.957 25.621 1.00 9.67 ? ? ? ? ? ? 132 ARG A CB 1 -ATOM 1039 C CG . ARG A 1 132 ? 22.945 16.470 24.429 1.00 15.02 ? ? ? ? ? ? 132 ARG A CG 1 -ATOM 1040 C CD . ARG A 1 132 ? 23.781 17.260 23.476 1.00 16.80 ? ? ? ? ? ? 132 ARG A CD 1 -ATOM 1041 N NE . ARG A 1 132 ? 24.140 18.580 23.984 1.00 12.48 ? ? ? ? ? ? 132 ARG A NE 1 -ATOM 1042 C CZ . ARG A 1 132 ? 25.030 19.377 23.395 1.00 12.93 ? ? ? ? ? ? 132 ARG A CZ 1 -ATOM 1043 N NH1 . ARG A 1 132 ? 25.641 19.005 22.279 1.00 13.84 ? ? ? ? ? ? 132 ARG A NH1 1 -ATOM 1044 N NH2 . ARG A 1 132 ? 25.398 20.506 23.973 1.00 11.57 ? ? ? ? ? ? 132 ARG A NH2 1 -ATOM 1045 N N . VAL A 1 133 ? 25.359 13.633 27.397 1.00 5.99 ? ? ? ? ? ? 133 VAL A N 1 -ATOM 1046 C CA . VAL A 1 133 ? 25.739 13.124 28.719 1.00 5.92 ? ? ? ? ? ? 133 VAL A CA 1 -ATOM 1047 C C . VAL A 1 133 ? 26.773 14.055 29.345 1.00 5.85 ? ? ? ? ? ? 133 VAL A C 1 -ATOM 1048 O O . VAL A 1 133 ? 27.713 14.492 28.681 1.00 5.50 ? ? ? ? ? ? 133 VAL A O 1 -ATOM 1049 C CB . VAL A 1 133 ? 26.333 11.698 28.608 1.00 6.37 ? ? ? ? ? ? 133 VAL A CB 1 -ATOM 1050 C CG1 . VAL A 1 133 ? 26.609 11.120 29.988 1.00 7.95 ? ? ? ? ? ? 133 VAL A CG1 1 -ATOM 1051 C CG2 . VAL A 1 133 ? 25.385 10.782 27.832 1.00 6.46 ? ? ? ? ? ? 133 VAL A CG2 1 -ATOM 1052 N N . TYR A 1 134 ? 26.619 14.337 30.635 1.00 5.35 ? ? ? ? ? ? 134 TYR A N 1 -ATOM 1053 C CA . TYR A 1 134 ? 27.538 15.228 31.322 1.00 4.57 ? ? ? ? ? ? 134 TYR A CA 1 -ATOM 1054 C C . TYR A 1 134 ? 28.014 14.611 32.617 1.00 5.30 ? ? ? ? ? ? 134 TYR A C 1 -ATOM 1055 O O . TYR A 1 134 ? 27.371 13.712 33.165 1.00 3.92 ? ? ? ? ? ? 134 TYR A O 1 -ATOM 1056 C CB . TYR A 1 134 ? 26.846 16.550 31.686 1.00 6.84 ? ? ? ? ? ? 134 TYR A CB 1 -ATOM 1057 C CG . TYR A 1 134 ? 26.118 17.251 30.574 1.00 8.89 ? ? ? ? ? ? 134 TYR A CG 1 -ATOM 1058 C CD1 . TYR A 1 134 ? 24.901 16.762 30.122 1.00 10.29 ? ? ? ? ? ? 134 TYR A CD1 1 -ATOM 1059 C CD2 . TYR A 1 134 ? 26.628 18.406 29.992 1.00 10.49 ? ? ? ? ? ? 134 TYR A CD2 1 -ATOM 1060 C CE1 . TYR A 1 134 ? 24.212 17.386 29.133 1.00 13.03 ? ? ? ? ? ? 134 TYR A CE1 1 -ATOM 1061 C CE2 . TYR A 1 134 ? 25.930 19.051 28.982 1.00 12.15 ? ? ? ? ? ? 134 TYR A CE2 1 -ATOM 1062 C CZ . TYR A 1 134 ? 24.723 18.517 28.567 1.00 12.80 ? ? ? ? ? ? 134 TYR A CZ 1 -ATOM 1063 O OH . TYR A 1 134 ? 23.991 19.082 27.567 1.00 18.07 ? ? ? ? ? ? 134 TYR A OH 1 -ATOM 1064 N N . VAL A 1 135 ? 29.113 15.158 33.119 1.00 6.63 ? ? ? ? ? ? 135 VAL A N 1 -ATOM 1065 C CA . VAL A 1 135 ? 29.697 14.762 34.394 1.00 8.42 ? ? ? ? ? ? 135 VAL A CA 1 -ATOM 1066 C C . VAL A 1 135 ? 30.100 16.086 35.064 1.00 9.05 ? ? ? ? ? ? 135 VAL A C 1 -ATOM 1067 O O . VAL A 1 135 ? 30.340 17.086 34.385 1.00 9.02 ? ? ? ? ? ? 135 VAL A O 1 -ATOM 1068 C CB . VAL A 1 135 ? 30.925 13.815 34.204 1.00 8.05 ? ? ? ? ? ? 135 VAL A CB 1 -ATOM 1069 C CG1 . VAL A 1 135 ? 32.109 14.556 33.596 1.00 9.27 ? ? ? ? ? ? 135 VAL A CG1 1 -ATOM 1070 C CG2 . VAL A 1 135 ? 31.304 13.151 35.533 1.00 10.37 ? ? ? ? ? ? 135 VAL A CG2 1 -ATOM 1071 N N . ARG A 1 136 ? 30.117 16.133 36.390 1.00 9.57 ? ? ? ? ? ? 136 ARG A N 1 -ATOM 1072 C CA . ARG A 1 136 ? 30.498 17.375 37.040 1.00 10.86 ? ? ? ? ? ? 136 ARG A CA 1 -ATOM 1073 C C . ARG A 1 136 ? 31.964 17.676 36.776 1.00 11.68 ? ? ? ? ? ? 136 ARG A C 1 -ATOM 1074 O O . ARG A 1 136 ? 32.782 16.765 36.686 1.00 11.35 ? ? ? ? ? ? 136 ARG A O 1 -ATOM 1075 C CB . ARG A 1 136 ? 30.221 17.319 38.536 1.00 11.99 ? ? ? ? ? ? 136 ARG A CB 1 -ATOM 1076 C CG . ARG A 1 136 ? 28.746 17.454 38.885 1.00 13.89 ? ? ? ? ? ? 136 ARG A CG 1 -ATOM 1077 C CD . ARG A 1 136 ? 28.576 17.533 40.382 1.00 15.85 ? ? ? ? ? ? 136 ARG A CD 1 -ATOM 1078 N NE . ARG A 1 136 ? 27.185 17.407 40.754 1.00 17.08 ? ? ? ? ? ? 136 ARG A NE 1 -ATOM 1079 C CZ . ARG A 1 136 ? 26.561 16.245 40.926 1.00 21.69 ? ? ? ? ? ? 136 ARG A CZ 1 -ATOM 1080 N NH1 . ARG A 1 136 ? 27.217 15.102 40.754 1.00 23.26 ? ? ? ? ? ? 136 ARG A NH1 1 -ATOM 1081 N NH2 . ARG A 1 136 ? 25.278 16.227 41.283 1.00 22.60 ? ? ? ? ? ? 136 ARG A NH2 1 -ATOM 1082 N N . GLU A 1 137 ? 32.282 18.963 36.663 1.00 15.12 ? ? ? ? ? ? 137 GLU A N 1 -ATOM 1083 C CA . GLU A 1 137 ? 33.641 19.430 36.400 1.00 18.00 ? ? ? ? ? ? 137 GLU A CA 1 -ATOM 1084 C C . GLU A 1 137 ? 34.615 19.038 37.493 1.00 18.96 ? ? ? ? ? ? 137 GLU A C 1 -ATOM 1085 O O . GLU A 1 137 ? 34.221 19.175 38.659 1.00 17.37 ? ? ? ? ? ? 137 GLU A O 1 -ATOM 1086 C CB . GLU A 1 137 ? 33.661 20.943 36.293 1.00 19.89 ? ? ? ? ? ? 137 GLU A CB 1 -ATOM 1087 C CG . GLU A 1 137 ? 33.092 21.492 35.035 1.00 28.03 ? ? ? ? ? ? 137 GLU A CG 1 -ATOM 1088 C CD . GLU A 1 137 ? 33.469 22.953 34.865 1.00 33.22 ? ? ? ? ? ? 137 GLU A CD 1 -ATOM 1089 O OE1 . GLU A 1 137 ? 34.630 23.217 34.473 1.00 37.31 ? ? ? ? ? ? 137 GLU A OE1 1 -ATOM 1090 O OE2 . GLU A 1 137 ? 32.636 23.836 35.164 1.00 36.38 ? ? ? ? ? ? 137 GLU A OE2 1 -ATOM 1091 O OXT . GLU A 1 137 ? 35.776 18.680 37.173 1.00 22.23 ? ? ? ? ? ? 137 GLU A OXT 1 -HETATM 1092 C C1 . REA B 2 . ? 21.972 29.831 16.739 1.00 15.25 ? ? ? ? ? ? 200 REA A C1 1 -HETATM 1093 C C2 . REA B 2 . ? 20.921 30.524 15.841 1.00 15.61 ? ? ? ? ? ? 200 REA A C2 1 -HETATM 1094 C C3 . REA B 2 . ? 20.245 29.635 14.848 1.00 16.19 ? ? ? ? ? ? 200 REA A C3 1 -HETATM 1095 C C4 . REA B 2 . ? 19.555 28.479 15.488 1.00 14.59 ? ? ? ? ? ? 200 REA A C4 1 -HETATM 1096 C C5 . REA B 2 . ? 20.389 27.812 16.587 1.00 14.10 ? ? ? ? ? ? 200 REA A C5 1 -HETATM 1097 C C6 . REA B 2 . ? 21.425 28.446 17.218 1.00 14.42 ? ? ? ? ? ? 200 REA A C6 1 -HETATM 1098 C C7 . REA B 2 . ? 22.242 27.851 18.297 1.00 13.89 ? ? ? ? ? ? 200 REA A C7 1 -HETATM 1099 C C8 . REA B 2 . ? 21.868 26.977 19.240 1.00 11.86 ? ? ? ? ? ? 200 REA A C8 1 -HETATM 1100 C C9 . REA B 2 . ? 22.705 26.434 20.286 1.00 10.87 ? ? ? ? ? ? 200 REA A C9 1 -HETATM 1101 C C10 . REA B 2 . ? 22.159 25.536 21.131 1.00 9.19 ? ? ? ? ? ? 200 REA A C10 1 -HETATM 1102 C C11 . REA B 2 . ? 22.875 24.924 22.234 1.00 10.35 ? ? ? ? ? ? 200 REA A C11 1 -HETATM 1103 C C12 . REA B 2 . ? 22.237 24.026 22.990 1.00 10.53 ? ? ? ? ? ? 200 REA A C12 1 -HETATM 1104 C C13 . REA B 2 . ? 22.856 23.377 24.125 1.00 10.91 ? ? ? ? ? ? 200 REA A C13 1 -HETATM 1105 C C14 . REA B 2 . ? 22.135 22.473 24.834 1.00 11.88 ? ? ? ? ? ? 200 REA A C14 1 -HETATM 1106 C C15 . REA B 2 . ? 22.563 21.710 26.016 1.00 14.86 ? ? ? ? ? ? 200 REA A C15 1 -HETATM 1107 C C16 . REA B 2 . ? 22.238 30.737 17.948 1.00 15.47 ? ? ? ? ? ? 200 REA A C16 1 -HETATM 1108 C C17 . REA B 2 . ? 23.292 29.620 15.948 1.00 13.42 ? ? ? ? ? ? 200 REA A C17 1 -HETATM 1109 C C18 . REA B 2 . ? 19.791 26.449 16.947 1.00 12.61 ? ? ? ? ? ? 200 REA A C18 1 -HETATM 1110 C C19 . REA B 2 . ? 24.181 26.841 20.385 1.00 10.08 ? ? ? ? ? ? 200 REA A C19 1 -HETATM 1111 C C20 . REA B 2 . ? 24.303 23.747 24.489 1.00 10.10 ? ? ? ? ? ? 200 REA A C20 1 -HETATM 1112 O O1 . REA B 2 . ? 23.640 21.075 25.978 1.00 13.29 ? ? ? ? ? ? 200 REA A O1 1 -HETATM 1113 O O2 . REA B 2 . ? 21.840 21.712 27.037 1.00 10.99 ? ? ? ? ? ? 200 REA A O2 1 -HETATM 1114 O O . HOH C 3 . ? 21.817 19.604 31.169 1.00 17.43 ? ? ? ? ? ? 300 HOH A O 1 -HETATM 1115 O O . HOH C 3 . ? 7.617 26.892 37.107 1.00 12.66 ? ? ? ? ? ? 301 HOH A O 1 -HETATM 1116 O O . HOH C 3 . ? 22.885 27.835 25.056 1.00 18.86 ? ? ? ? ? ? 302 HOH A O 1 -HETATM 1117 O O . HOH C 3 . ? 30.685 27.402 22.818 1.00 14.12 ? ? ? ? ? ? 303 HOH A O 1 -HETATM 1118 O O . HOH C 3 . ? 29.930 20.839 40.398 1.00 16.48 ? ? ? ? ? ? 304 HOH A O 1 -HETATM 1119 O O . HOH C 3 . ? 31.492 21.096 28.452 1.00 16.65 ? ? ? ? ? ? 305 HOH A O 1 -HETATM 1120 O O . HOH C 3 . ? 19.459 26.601 30.320 1.00 9.81 ? ? ? ? ? ? 306 HOH A O 1 -HETATM 1121 O O . HOH C 3 . ? 19.116 26.759 22.930 1.00 22.33 ? ? ? ? ? ? 307 HOH A O 1 -HETATM 1122 O O . HOH C 3 . ? 16.356 22.299 28.453 1.00 35.46 ? ? ? ? ? ? 308 HOH A O 1 -HETATM 1123 O O . HOH C 3 . ? 21.823 21.939 29.734 1.00 13.95 ? ? ? ? ? ? 309 HOH A O 1 -HETATM 1124 O O . HOH C 3 . ? 13.206 22.267 22.102 1.00 20.07 ? ? ? ? ? ? 310 HOH A O 1 -HETATM 1125 O O . HOH C 3 . ? 30.300 22.803 12.740 1.00 24.70 ? ? ? ? ? ? 311 HOH A O 1 -HETATM 1126 O O . HOH C 3 . ? 7.344 23.059 35.600 1.00 8.82 ? ? ? ? ? ? 312 HOH A O 1 -HETATM 1127 O O . HOH C 3 . ? 6.876 22.668 20.375 1.00 29.74 ? ? ? ? ? ? 313 HOH A O 1 -HETATM 1128 O O . HOH C 3 . ? 17.917 24.800 29.159 1.00 23.69 ? ? ? ? ? ? 314 HOH A O 1 -HETATM 1129 O O . HOH C 3 . ? 37.101 16.714 38.714 1.00 19.84 ? ? ? ? ? ? 315 HOH A O 1 -HETATM 1130 O O . HOH C 3 . ? 28.721 7.425 30.043 1.00 14.94 ? ? ? ? ? ? 316 HOH A O 1 -HETATM 1131 O O . HOH C 3 . ? 13.212 14.450 25.193 1.00 18.03 ? ? ? ? ? ? 317 HOH A O 1 -HETATM 1132 O O . HOH C 3 . ? 6.094 9.777 39.151 1.00 13.98 ? ? ? ? ? ? 318 HOH A O 1 -HETATM 1133 O O . HOH C 3 . ? 19.296 10.379 13.144 1.00 27.20 ? ? ? ? ? ? 319 HOH A O 1 -HETATM 1134 O O . HOH C 3 . ? 25.337 10.931 16.577 1.00 18.41 ? ? ? ? ? ? 320 HOH A O 1 -HETATM 1135 O O . HOH C 3 . ? 25.244 34.269 18.193 1.00 9.65 ? ? ? ? ? ? 321 HOH A O 1 -HETATM 1136 O O . HOH C 3 . ? 23.567 10.727 14.429 1.00 11.13 ? ? ? ? ? ? 322 HOH A O 1 -HETATM 1137 O O . HOH C 3 . ? 17.151 12.178 30.238 1.00 11.53 ? ? ? ? ? ? 323 HOH A O 1 -HETATM 1138 O O . HOH C 3 . ? 27.768 11.967 42.077 1.00 23.33 ? ? ? ? ? ? 324 HOH A O 1 -HETATM 1139 O O . HOH C 3 . ? 30.270 12.554 21.386 1.00 25.05 ? ? ? ? ? ? 325 HOH A O 1 -HETATM 1140 O O . HOH C 3 . ? 25.662 15.488 18.515 1.00 10.80 ? ? ? ? ? ? 326 HOH A O 1 -HETATM 1141 O O . HOH C 3 . ? 4.514 21.426 18.685 1.00 45.94 ? ? ? ? ? ? 327 HOH A O 1 -HETATM 1142 O O . HOH C 3 . ? 8.081 23.201 17.690 1.00 30.16 ? ? ? ? ? ? 328 HOH A O 1 -HETATM 1143 O O . HOH C 3 . ? 13.242 29.389 14.924 1.00 39.93 ? ? ? ? ? ? 329 HOH A O 1 -HETATM 1144 O O . HOH C 3 . ? 10.514 18.772 10.176 1.00 33.65 ? ? ? ? ? ? 330 HOH A O 1 -HETATM 1145 O O . HOH C 3 . ? 10.555 13.666 26.313 1.00 32.55 ? ? ? ? ? ? 331 HOH A O 1 -HETATM 1146 O O . HOH C 3 . ? 5.189 16.418 31.375 1.00 35.78 ? ? ? ? ? ? 332 HOH A O 1 -HETATM 1147 O O . HOH C 3 . ? 0.738 25.633 36.349 1.00 29.00 ? ? ? ? ? ? 333 HOH A O 1 -HETATM 1148 O O . HOH C 3 . ? 2.976 28.966 37.321 1.00 40.14 ? ? ? ? ? ? 334 HOH A O 1 -HETATM 1149 O O . HOH C 3 . ? 6.424 28.750 38.849 1.00 32.17 ? ? ? ? ? ? 335 HOH A O 1 -HETATM 1150 O O . HOH C 3 . ? 12.503 30.488 31.704 1.00 41.11 ? ? ? ? ? ? 336 HOH A O 1 -HETATM 1151 O O . HOH C 3 . ? 14.979 30.157 27.559 1.00 23.78 ? ? ? ? ? ? 337 HOH A O 1 -HETATM 1152 O O . HOH C 3 . ? 17.312 32.981 28.812 1.00 20.84 ? ? ? ? ? ? 338 HOH A O 1 -HETATM 1153 O O . HOH C 3 . ? 29.473 25.946 34.693 1.00 29.05 ? ? ? ? ? ? 339 HOH A O 1 -HETATM 1154 O O . HOH C 3 . ? 30.328 23.817 33.494 1.00 24.17 ? ? ? ? ? ? 340 HOH A O 1 -HETATM 1155 O O . HOH C 3 . ? 31.158 28.144 26.433 1.00 42.66 ? ? ? ? ? ? 341 HOH A O 1 -HETATM 1156 O O . HOH C 3 . ? 30.276 28.397 16.400 1.00 21.90 ? ? ? ? ? ? 342 HOH A O 1 -HETATM 1157 O O . HOH C 3 . ? 19.533 23.600 26.857 1.00 21.12 ? ? ? ? ? ? 343 HOH A O 1 -HETATM 1158 O O . HOH C 3 . ? 17.892 24.675 24.549 1.00 48.11 ? ? ? ? ? ? 344 HOH A O 1 -HETATM 1159 O O . HOH C 3 . ? 14.211 24.152 25.435 1.00 21.09 ? ? ? ? ? ? 345 HOH A O 1 -HETATM 1160 O O . HOH C 3 . ? 15.223 27.626 27.056 1.00 27.16 ? ? ? ? ? ? 346 HOH A O 1 -HETATM 1161 O O . HOH C 3 . ? 3.502 22.911 43.083 1.00 30.15 ? ? ? ? ? ? 347 HOH A O 1 -HETATM 1162 O O . HOH C 3 . ? 20.610 7.668 40.212 1.00 49.06 ? ? ? ? ? ? 348 HOH A O 1 -HETATM 1163 O O . HOH C 3 . ? 24.813 2.899 36.403 1.00 48.98 ? ? ? ? ? ? 349 HOH A O 1 -HETATM 1164 O O . HOH C 3 . ? 29.900 5.163 26.918 1.00 23.60 ? ? ? ? ? ? 350 HOH A O 1 -HETATM 1165 O O . HOH C 3 . ? 14.333 5.466 42.757 1.00 22.90 ? ? ? ? ? ? 351 HOH A O 1 -HETATM 1166 O O . HOH C 3 . ? 8.914 5.771 35.515 1.00 35.92 ? ? ? ? ? ? 352 HOH A O 1 -HETATM 1167 O O . HOH C 3 . ? 14.519 28.906 40.193 1.00 28.73 ? ? ? ? ? ? 353 HOH A O 1 -HETATM 1168 O O . HOH C 3 . ? 17.573 20.203 47.080 1.00 37.63 ? ? ? ? ? ? 354 HOH A O 1 -HETATM 1169 O O . HOH C 3 . ? 13.324 32.251 34.152 1.00 47.79 ? ? ? ? ? ? 355 HOH A O 1 -HETATM 1170 O O . HOH C 3 . ? 12.491 24.840 7.594 1.00 39.45 ? ? ? ? ? ? 356 HOH A O 1 -HETATM 1171 O O . HOH C 3 . ? 25.066 15.777 15.214 1.00 27.39 ? ? ? ? ? ? 357 HOH A O 1 -HETATM 1172 O O . HOH C 3 . ? 27.138 17.638 17.834 1.00 45.12 ? ? ? ? ? ? 358 HOH A O 1 -HETATM 1173 O O . HOH C 3 . ? 27.611 19.792 19.503 1.00 24.45 ? ? ? ? ? ? 359 HOH A O 1 -HETATM 1174 O O . HOH C 3 . ? 11.358 8.880 19.119 1.00 24.31 ? ? ? ? ? ? 360 HOH A O 1 -HETATM 1175 O O . HOH C 3 . ? 16.252 27.169 24.557 1.00 25.40 ? ? ? ? ? ? 361 HOH A O 1 -HETATM 1176 O O . HOH C 3 . ? 22.049 27.870 4.565 1.00 25.37 ? ? ? ? ? ? 362 HOH A O 1 -HETATM 1177 O O . HOH C 3 . ? 11.533 6.689 34.501 1.00 29.92 ? ? ? ? ? ? 363 HOH A O 1 -HETATM 1178 O O . HOH C 3 . ? 13.269 4.551 36.338 1.00 45.75 ? ? ? ? ? ? 364 HOH A O 1 -HETATM 1179 O O . HOH C 3 . ? 23.149 9.493 41.173 1.00 30.10 ? ? ? ? ? ? 365 HOH A O 1 -HETATM 1180 O O . HOH C 3 . ? 21.090 12.171 43.973 1.00 27.97 ? ? ? ? ? ? 366 HOH A O 1 -HETATM 1181 O O . HOH C 3 . ? 11.884 13.399 42.560 1.00 23.28 ? ? ? ? ? ? 367 HOH A O 1 -HETATM 1182 O O . HOH C 3 . ? 29.542 17.520 20.025 1.00 38.32 ? ? ? ? ? ? 368 HOH A O 1 -HETATM 1183 O O . HOH C 3 . ? 31.058 17.427 22.538 1.00 37.85 ? ? ? ? ? ? 369 HOH A O 1 -HETATM 1184 O O . HOH C 3 . ? 31.928 9.444 23.294 1.00 46.07 ? ? ? ? ? ? 370 HOH A O 1 -HETATM 1185 O O . HOH C 3 . ? 25.699 10.933 9.557 1.00 44.12 ? ? ? ? ? ? 371 HOH A O 1 -HETATM 1186 O O . HOH C 3 . ? 26.533 13.428 16.334 1.00 45.21 ? ? ? ? ? ? 372 HOH A O 1 -HETATM 1187 O O . HOH C 3 . ? 27.078 16.850 13.245 1.00 39.52 ? ? ? ? ? ? 373 HOH A O 1 -HETATM 1188 O O . HOH C 3 . ? 20.596 32.070 6.807 1.00 36.38 ? ? ? ? ? ? 374 HOH A O 1 -HETATM 1189 O O . HOH C 3 . ? 17.126 28.421 9.515 1.00 23.81 ? ? ? ? ? ? 375 HOH A O 1 -HETATM 1190 O O . HOH C 3 . ? 16.626 32.383 11.231 1.00 20.11 ? ? ? ? ? ? 376 HOH A O 1 -HETATM 1191 O O . HOH C 3 . ? 6.046 30.510 19.639 1.00 29.02 ? ? ? ? ? ? 377 HOH A O 1 -HETATM 1192 O O . HOH C 3 . ? 9.543 16.072 11.145 1.00 50.91 ? ? ? ? ? ? 378 HOH A O 1 -HETATM 1193 O O . HOH C 3 . ? 8.174 14.289 20.240 1.00 54.21 ? ? ? ? ? ? 379 HOH A O 1 -HETATM 1194 O O . HOH C 3 . ? 11.561 10.834 22.873 1.00 43.23 ? ? ? ? ? ? 380 HOH A O 1 -HETATM 1195 O O . HOH C 3 . ? 5.486 15.385 24.922 1.00 50.19 ? ? ? ? ? ? 381 HOH A O 1 -HETATM 1196 O O . HOH C 3 . ? 6.038 21.424 43.276 1.00 46.64 ? ? ? ? ? ? 382 HOH A O 1 -HETATM 1197 O O . HOH C 3 . ? 34.144 19.165 27.284 1.00 41.41 ? ? ? ? ? ? 383 HOH A O 1 -HETATM 1198 O O . HOH C 3 . ? 16.916 27.142 42.621 1.00 29.32 ? ? ? ? ? ? 384 HOH A O 1 -HETATM 1199 O O . HOH C 3 . ? 25.509 24.918 41.520 1.00 32.12 ? ? ? ? ? ? 385 HOH A O 1 -HETATM 1200 O O . HOH C 3 . ? 31.446 7.504 31.389 1.00 28.93 ? ? ? ? ? ? 386 HOH A O 1 -HETATM 1201 O O . HOH C 3 . ? 18.212 20.893 5.892 1.00 29.90 ? ? ? ? ? ? 387 HOH A O 1 -HETATM 1202 O O . HOH C 3 . ? 15.148 27.608 7.685 1.00 30.91 ? ? ? ? ? ? 388 HOH A O 1 -HETATM 1203 O O . HOH C 3 . ? 2.656 23.148 20.117 1.00 35.98 ? ? ? ? ? ? 389 HOH A O 1 -HETATM 1204 O O . HOH C 3 . ? 3.100 22.690 28.640 1.00 31.31 ? ? ? ? ? ? 390 HOH A O 1 -HETATM 1205 O O . HOH C 3 . ? 13.699 19.720 21.819 1.00 26.56 ? ? ? ? ? ? 391 HOH A O 1 -HETATM 1206 O O . HOH C 3 . ? 26.833 28.283 32.272 1.00 31.48 ? ? ? ? ? ? 392 HOH A O 1 -HETATM 1207 O O . HOH C 3 . ? 20.458 26.214 25.811 1.00 24.39 ? ? ? ? ? ? 393 HOH A O 1 -HETATM 1208 O O . HOH C 3 . ? 32.304 27.731 18.152 1.00 41.66 ? ? ? ? ? ? 394 HOH A O 1 -HETATM 1209 O O . HOH C 3 . ? 24.283 13.868 42.687 1.00 35.59 ? ? ? ? ? ? 395 HOH A O 1 -HETATM 1210 O O . HOH C 3 . ? 11.833 12.657 45.160 1.00 38.30 ? ? ? ? ? ? 396 HOH A O 1 -HETATM 1211 O O . HOH C 3 . ? 1.988 27.992 43.589 1.00 33.97 ? ? ? ? ? ? 397 HOH A O 1 -HETATM 1212 O O . HOH C 3 . ? 32.913 22.982 40.176 1.00 39.26 ? ? ? ? ? ? 398 HOH A O 1 -HETATM 1213 O O . HOH C 3 . ? 32.435 20.043 40.169 1.00 33.87 ? ? ? ? ? ? 399 HOH A O 1 -# -loop_ -_pdbx_poly_seq_scheme.asym_id -_pdbx_poly_seq_scheme.entity_id -_pdbx_poly_seq_scheme.seq_id -_pdbx_poly_seq_scheme.mon_id -_pdbx_poly_seq_scheme.ndb_seq_num -_pdbx_poly_seq_scheme.pdb_seq_num -_pdbx_poly_seq_scheme.auth_seq_num -_pdbx_poly_seq_scheme.pdb_mon_id -_pdbx_poly_seq_scheme.auth_mon_id -_pdbx_poly_seq_scheme.pdb_strand_id -_pdbx_poly_seq_scheme.pdb_ins_code -_pdbx_poly_seq_scheme.hetero -A 1 1 PRO 1 1 1 PRO PRO A . n -A 1 2 ASN 2 2 2 ASN ASN A . n -A 1 3 PHE 3 3 3 PHE PHE A . n -A 1 4 SER 4 4 4 SER SER A . n -A 1 5 GLY 5 5 5 GLY GLY A . n -A 1 6 ASN 6 6 6 ASN ASN A . n -A 1 7 TRP 7 7 7 TRP TRP A . n -A 1 8 LYS 8 8 8 LYS LYS A . n -A 1 9 ILE 9 9 9 ILE ILE A . n -A 1 10 ILE 10 10 10 ILE ILE A . n -A 1 11 ARG 11 11 11 ARG ARG A . n -A 1 12 SER 12 12 12 SER SER A . n -A 1 13 GLU 13 13 13 GLU GLU A . n -A 1 14 ASN 14 14 14 ASN ASN A . n -A 1 15 PHE 15 15 15 PHE PHE A . n -A 1 16 GLU 16 16 16 GLU GLU A . n -A 1 17 GLU 17 17 17 GLU GLU A . n -A 1 18 LEU 18 18 18 LEU LEU A . n -A 1 19 LEU 19 19 19 LEU LEU A . n -A 1 20 LYS 20 20 20 LYS LYS A . n -A 1 21 VAL 21 21 21 VAL VAL A . n -A 1 22 LEU 22 22 22 LEU LEU A . n -A 1 23 GLY 23 23 23 GLY GLY A . n -A 1 24 VAL 24 24 24 VAL VAL A . n -A 1 25 ASN 25 25 25 ASN ASN A . n -A 1 26 VAL 26 26 26 VAL VAL A . n -A 1 27 MET 27 27 27 MET MET A . n -A 1 28 LEU 28 28 28 LEU LEU A . n -A 1 29 ARG 29 29 29 ARG ARG A . n -A 1 30 LYS 30 30 30 LYS LYS A . n -A 1 31 ILE 31 31 31 ILE ILE A . n -A 1 32 ALA 32 32 32 ALA ALA A . n -A 1 33 VAL 33 33 33 VAL VAL A . n -A 1 34 ALA 34 34 34 ALA ALA A . n -A 1 35 ALA 35 35 35 ALA ALA A . n -A 1 36 ALA 36 36 36 ALA ALA A . n -A 1 37 SER 37 37 37 SER SER A . n -A 1 38 LYS 38 38 38 LYS LYS A . n -A 1 39 PRO 39 39 39 PRO PRO A . n -A 1 40 ALA 40 40 40 ALA ALA A . n -A 1 41 VAL 41 41 41 VAL VAL A . n -A 1 42 GLU 42 42 42 GLU GLU A . n -A 1 43 ILE 43 43 43 ILE ILE A . n -A 1 44 LYS 44 44 44 LYS LYS A . n -A 1 45 GLN 45 45 45 GLN GLN A . n -A 1 46 GLU 46 46 46 GLU GLU A . n -A 1 47 GLY 47 47 47 GLY GLY A . n -A 1 48 ASP 48 48 48 ASP ASP A . n -A 1 49 THR 49 49 49 THR THR A . n -A 1 50 PHE 50 50 50 PHE PHE A . n -A 1 51 TYR 51 51 51 TYR TYR A . n -A 1 52 ILE 52 52 52 ILE ILE A . n -A 1 53 LYS 53 53 53 LYS LYS A . n -A 1 54 THR 54 54 54 THR THR A . n -A 1 55 SER 55 55 55 SER SER A . n -A 1 56 THR 56 56 56 THR THR A . n -A 1 57 THR 57 57 57 THR THR A . n -A 1 58 VAL 58 58 58 VAL VAL A . n -A 1 59 ARG 59 59 59 ARG ARG A . n -A 1 60 THR 60 60 60 THR THR A . n -A 1 61 THR 61 61 61 THR THR A . n -A 1 62 GLU 62 62 62 GLU GLU A . n -A 1 63 ILE 63 63 63 ILE ILE A . n -A 1 64 ASN 64 64 64 ASN ASN A . n -A 1 65 PHE 65 65 65 PHE PHE A . n -A 1 66 LYS 66 66 66 LYS LYS A . n -A 1 67 VAL 67 67 67 VAL VAL A . n -A 1 68 GLY 68 68 68 GLY GLY A . n -A 1 69 GLU 69 69 69 GLU GLU A . n -A 1 70 GLU 70 70 70 GLU GLU A . n -A 1 71 PHE 71 71 71 PHE PHE A . n -A 1 72 GLU 72 72 72 GLU GLU A . n -A 1 73 GLU 73 73 73 GLU GLU A . n -A 1 74 GLN 74 74 74 GLN GLN A . n -A 1 75 THR 75 75 75 THR THR A . n -A 1 76 VAL 76 76 76 VAL VAL A . n -A 1 77 ASP 77 77 77 ASP ASP A . n -A 1 78 GLY 78 78 78 GLY GLY A . n -A 1 79 ARG 79 79 79 ARG ARG A . n -A 1 80 PRO 80 80 80 PRO PRO A . n -A 1 81 CYS 81 81 81 CYS CYS A . n -A 1 82 LYS 82 82 82 LYS LYS A . n -A 1 83 SER 83 83 83 SER SER A . n -A 1 84 LEU 84 84 84 LEU LEU A . n -A 1 85 VAL 85 85 85 VAL VAL A . n -A 1 86 LYS 86 86 86 LYS LYS A . n -A 1 87 TRP 87 87 87 TRP TRP A . n -A 1 88 GLU 88 88 88 GLU GLU A . n -A 1 89 SER 89 89 89 SER SER A . n -A 1 90 GLU 90 90 90 GLU GLU A . n -A 1 91 ASN 91 91 91 ASN ASN A . n -A 1 92 LYS 92 92 92 LYS LYS A . n -A 1 93 MET 93 93 93 MET MET A . n -A 1 94 VAL 94 94 94 VAL VAL A . n -A 1 95 CYS 95 95 95 CYS CYS A . n -A 1 96 GLU 96 96 96 GLU GLU A . n -A 1 97 GLN 97 97 97 GLN GLN A . n -A 1 98 LYS 98 98 98 LYS LYS A . n -A 1 99 LEU 99 99 99 LEU LEU A . n -A 1 100 LEU 100 100 100 LEU LEU A . n -A 1 101 LYS 101 101 101 LYS LYS A . n -A 1 102 GLY 102 102 102 GLY GLY A . n -A 1 103 GLU 103 103 103 GLU GLU A . n -A 1 104 GLY 104 104 104 GLY GLY A . n -A 1 105 PRO 105 105 105 PRO PRO A . n -A 1 106 LYS 106 106 106 LYS LYS A . n -A 1 107 THR 107 107 107 THR THR A . n -A 1 108 SER 108 108 108 SER SER A . n -A 1 109 TRP 109 109 109 TRP TRP A . n -A 1 110 THR 110 110 110 THR THR A . n -A 1 111 ARG 111 111 111 ARG ARG A . n -A 1 112 GLU 112 112 112 GLU GLU A . n -A 1 113 LEU 113 113 113 LEU LEU A . n -A 1 114 THR 114 114 114 THR THR A . n -A 1 115 ASN 115 115 115 ASN ASN A . n -A 1 116 ASP 116 116 116 ASP ASP A . n -A 1 117 GLY 117 117 117 GLY GLY A . n -A 1 118 GLU 118 118 118 GLU GLU A . n -A 1 119 LEU 119 119 119 LEU LEU A . n -A 1 120 ILE 120 120 120 ILE ILE A . n -A 1 121 LEU 121 121 121 LEU LEU A . n -A 1 122 THR 122 122 122 THR THR A . n -A 1 123 MET 123 123 123 MET MET A . n -A 1 124 THR 124 124 124 THR THR A . n -A 1 125 ALA 125 125 125 ALA ALA A . n -A 1 126 ASP 126 126 126 ASP ASP A . n -A 1 127 ASP 127 127 127 ASP ASP A . n -A 1 128 VAL 128 128 128 VAL VAL A . n -A 1 129 VAL 129 129 129 VAL VAL A . n -A 1 130 CYS 130 130 130 CYS CYS A . n -A 1 131 THR 131 131 131 THR THR A . n -A 1 132 ARG 132 132 132 ARG ARG A . n -A 1 133 VAL 133 133 133 VAL VAL A . n -A 1 134 TYR 134 134 134 TYR TYR A . n -A 1 135 VAL 135 135 135 VAL VAL A . n -A 1 136 ARG 136 136 136 ARG ARG A . n -A 1 137 GLU 137 137 137 GLU GLU A . n -# -loop_ -_pdbx_version.entry_id -_pdbx_version.revision_date -_pdbx_version.major_version -_pdbx_version.minor_version -_pdbx_version.revision_type -_pdbx_version.details -1CBS 2008-03-24 3 2 'Version format compliance' 'compliance with PDB format V.3.15' -1CBS 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' -# -loop_ -_software.name -_software.classification -_software.version -_software.citation_id -_software.pdbx_ordinal -X-PLOR 'model building' . ? 1 -X-PLOR refinement . ? 2 -# -_pdbx_struct_assembly.id 1 -_pdbx_struct_assembly.details author_defined_assembly -_pdbx_struct_assembly.method_details ? -_pdbx_struct_assembly.oligomeric_details monomeric -_pdbx_struct_assembly.oligomeric_count 1 -# -_pdbx_struct_assembly_gen.assembly_id 1 -_pdbx_struct_assembly_gen.oper_expression 1 -_pdbx_struct_assembly_gen.asym_id_list A,B,C -# -_pdbx_struct_oper_list.id 1 -_pdbx_struct_oper_list.type 'identity operation' -_pdbx_struct_oper_list.name 1_555 -_pdbx_struct_oper_list.symmetry_operation x,y,z -_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 -_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 -_pdbx_struct_oper_list.vector[1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 -_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 -_pdbx_struct_oper_list.vector[2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 -_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 -_pdbx_struct_oper_list.vector[3] 0.0000000000 -# -loop_ -_pdbx_nonpoly_scheme.asym_id -_pdbx_nonpoly_scheme.entity_id -_pdbx_nonpoly_scheme.mon_id -_pdbx_nonpoly_scheme.ndb_seq_num -_pdbx_nonpoly_scheme.pdb_seq_num -_pdbx_nonpoly_scheme.auth_seq_num -_pdbx_nonpoly_scheme.pdb_mon_id -_pdbx_nonpoly_scheme.auth_mon_id -_pdbx_nonpoly_scheme.pdb_strand_id -_pdbx_nonpoly_scheme.pdb_ins_code -B 2 REA 1 200 200 REA REA A . -C 3 HOH 1 300 300 HOH HOH A . -C 3 HOH 2 301 301 HOH HOH A . -C 3 HOH 3 302 302 HOH HOH A . -C 3 HOH 4 303 303 HOH HOH A . -C 3 HOH 5 304 304 HOH HOH A . -C 3 HOH 6 305 305 HOH HOH A . -C 3 HOH 7 306 306 HOH HOH A . -C 3 HOH 8 307 307 HOH HOH A . -C 3 HOH 9 308 308 HOH HOH A . -C 3 HOH 10 309 309 HOH HOH A . -C 3 HOH 11 310 310 HOH HOH A . -C 3 HOH 12 311 311 HOH HOH A . -C 3 HOH 13 312 312 HOH HOH A . -C 3 HOH 14 313 313 HOH HOH A . -C 3 HOH 15 314 314 HOH HOH A . -C 3 HOH 16 315 315 HOH HOH A . -C 3 HOH 17 316 316 HOH HOH A . -C 3 HOH 18 317 317 HOH HOH A . -C 3 HOH 19 318 318 HOH HOH A . -C 3 HOH 20 319 319 HOH HOH A . -C 3 HOH 21 320 320 HOH HOH A . -C 3 HOH 22 321 321 HOH HOH A . -C 3 HOH 23 322 322 HOH HOH A . -C 3 HOH 24 323 323 HOH HOH A . -C 3 HOH 25 324 324 HOH HOH A . -C 3 HOH 26 325 325 HOH HOH A . -C 3 HOH 27 326 326 HOH HOH A . -C 3 HOH 28 327 327 HOH HOH A . -C 3 HOH 29 328 328 HOH HOH A . -C 3 HOH 30 329 329 HOH HOH A . -C 3 HOH 31 330 330 HOH HOH A . -C 3 HOH 32 331 331 HOH HOH A . -C 3 HOH 33 332 332 HOH HOH A . -C 3 HOH 34 333 333 HOH HOH A . -C 3 HOH 35 334 334 HOH HOH A . -C 3 HOH 36 335 335 HOH HOH A . -C 3 HOH 37 336 336 HOH HOH A . -C 3 HOH 38 337 337 HOH HOH A . -C 3 HOH 39 338 338 HOH HOH A . -C 3 HOH 40 339 339 HOH HOH A . -C 3 HOH 41 340 340 HOH HOH A . -C 3 HOH 42 341 341 HOH HOH A . -C 3 HOH 43 342 342 HOH HOH A . -C 3 HOH 44 343 343 HOH HOH A . -C 3 HOH 45 344 344 HOH HOH A . -C 3 HOH 46 345 345 HOH HOH A . -C 3 HOH 47 346 346 HOH HOH A . -C 3 HOH 48 347 347 HOH HOH A . -C 3 HOH 49 348 348 HOH HOH A . -C 3 HOH 50 349 349 HOH HOH A . -C 3 HOH 51 350 350 HOH HOH A . -C 3 HOH 52 351 351 HOH HOH A . -C 3 HOH 53 352 352 HOH HOH A . -C 3 HOH 54 353 353 HOH HOH A . -C 3 HOH 55 354 354 HOH HOH A . -C 3 HOH 56 355 355 HOH HOH A . -C 3 HOH 57 356 356 HOH HOH A . -C 3 HOH 58 357 357 HOH HOH A . -C 3 HOH 59 358 358 HOH HOH A . -C 3 HOH 60 359 359 HOH HOH A . -C 3 HOH 61 360 360 HOH HOH A . -C 3 HOH 62 361 361 HOH HOH A . -C 3 HOH 63 362 362 HOH HOH A . -C 3 HOH 64 363 363 HOH HOH A . -C 3 HOH 65 364 364 HOH HOH A . -C 3 HOH 66 365 365 HOH HOH A . -C 3 HOH 67 366 366 HOH HOH A . -C 3 HOH 68 367 367 HOH HOH A . -C 3 HOH 69 368 368 HOH HOH A . -C 3 HOH 70 369 369 HOH HOH A . -C 3 HOH 71 370 370 HOH HOH A . -C 3 HOH 72 371 371 HOH HOH A . -C 3 HOH 73 372 372 HOH HOH A . -C 3 HOH 74 373 373 HOH HOH A . -C 3 HOH 75 374 374 HOH HOH A . -C 3 HOH 76 375 375 HOH HOH A . -C 3 HOH 77 376 376 HOH HOH A . -C 3 HOH 78 377 377 HOH HOH A . -C 3 HOH 79 378 378 HOH HOH A . -C 3 HOH 80 379 379 HOH HOH A . -C 3 HOH 81 380 380 HOH HOH A . -C 3 HOH 82 381 381 HOH HOH A . -C 3 HOH 83 382 382 HOH HOH A . -C 3 HOH 84 383 383 HOH HOH A . -C 3 HOH 85 384 384 HOH HOH A . -C 3 HOH 86 385 385 HOH HOH A . -C 3 HOH 87 386 386 HOH HOH A . -C 3 HOH 88 387 387 HOH HOH A . -C 3 HOH 89 388 388 HOH HOH A . -C 3 HOH 90 389 389 HOH HOH A . -C 3 HOH 91 390 390 HOH HOH A . -C 3 HOH 92 391 391 HOH HOH A . -C 3 HOH 93 392 392 HOH HOH A . -C 3 HOH 94 393 393 HOH HOH A . -C 3 HOH 95 394 394 HOH HOH A . -C 3 HOH 96 395 395 HOH HOH A . -C 3 HOH 97 396 396 HOH HOH A . -C 3 HOH 98 397 397 HOH HOH A . -C 3 HOH 99 398 398 HOH HOH A . -C 3 HOH 100 399 399 HOH HOH A . -# -loop_ -_pdbx_validate_torsion.id -_pdbx_validate_torsion.PDB_model_num -_pdbx_validate_torsion.auth_comp_id -_pdbx_validate_torsion.auth_asym_id -_pdbx_validate_torsion.auth_seq_id -_pdbx_validate_torsion.PDB_ins_code -_pdbx_validate_torsion.phi -_pdbx_validate_torsion.psi -1 1 GLU A 73 ? -144.94 -154.28 -2 1 ASP A 126 ? 55.69 -115.96 -# -loop_ -_pdbx_entity_nonpoly.entity_id -_pdbx_entity_nonpoly.name -_pdbx_entity_nonpoly.comp_id -2 'RETINOIC ACID' REA -3 water HOH -# diff --git a/jsmol/data/1cbs_2fofc.map b/jsmol/data/1cbs_2fofc.map deleted file mode 100644 index eda395d..0000000 Binary files a/jsmol/data/1cbs_2fofc.map and /dev/null differ diff --git a/jsmol/data/1crn.pdb b/jsmol/data/1crn.pdb deleted file mode 100644 index a3e54dd..0000000 --- a/jsmol/data/1crn.pdb +++ /dev/null @@ -1,611 +0,0 @@ -HEADER PLANT SEED PROTEIN 30-APR-81 1CRN -TITLE WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC -TITLE 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS -TITLE 3 OF CRAMBIN -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: CRAMBIN; -COMPND 3 CHAIN: A; -COMPND 4 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE HISPANICA SUBSP. ABYSSINICA; -SOURCE 3 ORGANISM_TAXID: 3721; -SOURCE 4 STRAIN: SUBSP. ABYSSINICA -KEYWDS PLANT SEED PROTEIN -EXPDTA X-RAY DIFFRACTION -AUTHOR W.A.HENDRICKSON,M.M.TEETER -REVDAT 6 24-FEB-09 1CRN 1 VERSN -REVDAT 5 16-APR-87 1CRN 1 HEADER -REVDAT 4 04-MAR-85 1CRN 1 REMARK -REVDAT 3 30-SEP-83 1CRN 1 REVDAT -REVDAT 2 03-DEC-81 1CRN 1 SHEET -REVDAT 1 28-JUL-81 1CRN 0 -JRNL AUTH M.M.TEETER -JRNL TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC -JRNL TITL 2 RESOLUTION: PENTAGON RINGS OF WATER MOLECULES IN -JRNL TITL 3 CRYSTALS OF CRAMBIN. -JRNL REF PROC.NATL.ACAD.SCI.USA V. 81 6014 1984 -JRNL REFN ISSN 0027-8424 -JRNL PMID 16593516 -JRNL DOI 10.1073/PNAS.81.19.6014 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER -REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN -REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING -REMARK 1 TITL 3 OF SULPHUR -REMARK 1 REF NATURE V. 290 107 1981 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 REFERENCE 2 -REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON -REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN -REMARK 1 TITL 2 CRAMBIN -REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 -REMARK 1 REFN ISSN 0022-2836 -REMARK 2 -REMARK 2 RESOLUTION. 1.50 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : PROLSQ -REMARK 3 AUTHORS : KONNERT,HENDRICKSON -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 COMPLETENESS FOR RANGE (%) : NULL -REMARK 3 NUMBER OF REFLECTIONS : NULL -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING + TEST SET) : NULL -REMARK 3 R VALUE (WORKING SET) : NULL -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE (NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 327 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 0 -REMARK 3 SOLVENT ATOMS : 0 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA -REMARK 3 BOND LENGTH (A) : NULL ; NULL -REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL -REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL -REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL -REMARK 3 -REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL -REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL -REMARK 3 -REMARK 3 NON-BONDED CONTACT RESTRAINTS. -REMARK 3 SINGLE TORSION (A) : NULL ; NULL -REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL -REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL -REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL -REMARK 3 -REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. -REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL -REMARK 3 PLANAR (DEGREES) : NULL ; NULL -REMARK 3 STAGGERED (DEGREES) : NULL ; NULL -REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1CRN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NULL -REMARK 200 TEMPERATURE (KELVIN) : NULL -REMARK 200 PH : NULL -REMARK 200 NUMBER OF CRYSTALS USED : NULL -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : NULL -REMARK 200 RADIATION SOURCE : NULL -REMARK 200 BEAMLINE : NULL -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL -REMARK 200 WAVELENGTH OR RANGE (A) : NULL -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : NULL -REMARK 200 DETECTOR MANUFACTURER : NULL -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL -REMARK 200 DATA SCALING SOFTWARE : NULL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL -REMARK 200 RESOLUTION RANGE HIGH (A) : NULL -REMARK 200 RESOLUTION RANGE LOW (A) : NULL -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : NULL -REMARK 200 DATA REDUNDANCY : NULL -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: NULL -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 32.16 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X,Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.32505 -REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 400 -REMARK 400 COMPOUND -REMARK 400 -REMARK 400 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED -REMARK 400 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS -REMARK 400 THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE -REMARK 400 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL -REMARK 400 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES -REMARK 400 WHEN MAKING USE OF THE SPECIFICATIONS. -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES -REMARK 500 TYR A 29 CB - CG - CD1 ANGL. DEV. = -4.7 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -DBREF 1CRN A 1 46 UNP P01542 CRAM_CRAAB 1 46 -SEQRES 1 A 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE -SEQRES 2 A 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS -SEQRES 3 A 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR -SEQRES 4 A 46 CYS PRO GLY ASP TYR ALA ASN -HELIX 1 H1 ILE A 7 PRO A 19 13/10 CONFORMATION RES 17,19 13 -HELIX 2 H2 GLU A 23 THR A 30 1DISTORTED 3/10 AT RES 30 8 -SHEET 1 S1 2 THR A 1 CYS A 4 0 -SHEET 2 S1 2 CYS A 32 ILE A 35 -1 -SSBOND 1 CYS A 3 CYS A 40 1555 1555 2.00 -SSBOND 2 CYS A 4 CYS A 32 1555 1555 2.04 -SSBOND 3 CYS A 16 CYS A 26 1555 1555 2.05 -CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 1 21 1 2 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.024414 0.000000 -0.000328 0.00000 -SCALE2 0.000000 0.053619 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.044409 0.00000 -ATOM 1 N THR A 1 17.047 14.099 3.625 1.00 13.79 N -ATOM 2 CA THR A 1 16.967 12.784 4.338 1.00 10.80 C -ATOM 3 C THR A 1 15.685 12.755 5.133 1.00 9.19 C -ATOM 4 O THR A 1 15.268 13.825 5.594 1.00 9.85 O -ATOM 5 CB THR A 1 18.170 12.703 5.337 1.00 13.02 C -ATOM 6 OG1 THR A 1 19.334 12.829 4.463 1.00 15.06 O -ATOM 7 CG2 THR A 1 18.150 11.546 6.304 1.00 14.23 C -ATOM 8 N THR A 2 15.115 11.555 5.265 1.00 7.81 N -ATOM 9 CA THR A 2 13.856 11.469 6.066 1.00 8.31 C -ATOM 10 C THR A 2 14.164 10.785 7.379 1.00 5.80 C -ATOM 11 O THR A 2 14.993 9.862 7.443 1.00 6.94 O -ATOM 12 CB THR A 2 12.732 10.711 5.261 1.00 10.32 C -ATOM 13 OG1 THR A 2 13.308 9.439 4.926 1.00 12.81 O -ATOM 14 CG2 THR A 2 12.484 11.442 3.895 1.00 11.90 C -ATOM 15 N CYS A 3 13.488 11.241 8.417 1.00 5.24 N -ATOM 16 CA CYS A 3 13.660 10.707 9.787 1.00 5.39 C -ATOM 17 C CYS A 3 12.269 10.431 10.323 1.00 4.45 C -ATOM 18 O CYS A 3 11.393 11.308 10.185 1.00 6.54 O -ATOM 19 CB CYS A 3 14.368 11.748 10.691 1.00 5.99 C -ATOM 20 SG CYS A 3 15.885 12.426 10.016 1.00 7.01 S -ATOM 21 N CYS A 4 12.019 9.272 10.928 1.00 3.90 N -ATOM 22 CA CYS A 4 10.646 8.991 11.408 1.00 4.24 C -ATOM 23 C CYS A 4 10.654 8.793 12.919 1.00 3.72 C -ATOM 24 O CYS A 4 11.659 8.296 13.491 1.00 5.30 O -ATOM 25 CB CYS A 4 10.057 7.752 10.682 1.00 4.41 C -ATOM 26 SG CYS A 4 9.837 8.018 8.904 1.00 4.72 S -ATOM 27 N PRO A 5 9.561 9.108 13.563 1.00 3.96 N -ATOM 28 CA PRO A 5 9.448 9.034 15.012 1.00 4.25 C -ATOM 29 C PRO A 5 9.288 7.670 15.606 1.00 4.96 C -ATOM 30 O PRO A 5 9.490 7.519 16.819 1.00 7.44 O -ATOM 31 CB PRO A 5 8.230 9.957 15.345 1.00 5.11 C -ATOM 32 CG PRO A 5 7.338 9.786 14.114 1.00 5.24 C -ATOM 33 CD PRO A 5 8.366 9.804 12.958 1.00 5.20 C -ATOM 34 N SER A 6 8.875 6.686 14.796 1.00 4.83 N -ATOM 35 CA SER A 6 8.673 5.314 15.279 1.00 4.45 C -ATOM 36 C SER A 6 8.753 4.376 14.083 1.00 4.99 C -ATOM 37 O SER A 6 8.726 4.858 12.923 1.00 4.61 O -ATOM 38 CB SER A 6 7.340 5.121 15.996 1.00 5.05 C -ATOM 39 OG SER A 6 6.274 5.220 15.031 1.00 6.39 O -ATOM 40 N ILE A 7 8.881 3.075 14.358 1.00 4.94 N -ATOM 41 CA ILE A 7 8.912 2.083 13.258 1.00 6.33 C -ATOM 42 C ILE A 7 7.581 2.090 12.506 1.00 5.32 C -ATOM 43 O ILE A 7 7.670 2.031 11.245 1.00 6.85 O -ATOM 44 CB ILE A 7 9.207 0.677 13.924 1.00 8.43 C -ATOM 45 CG1 ILE A 7 10.714 0.702 14.312 1.00 9.78 C -ATOM 46 CG2 ILE A 7 8.811 -0.477 12.969 1.00 11.70 C -ATOM 47 CD1 ILE A 7 11.185 -0.516 15.142 1.00 9.92 C -ATOM 48 N VAL A 8 6.458 2.162 13.159 1.00 5.02 N -ATOM 49 CA VAL A 8 5.145 2.209 12.453 1.00 6.93 C -ATOM 50 C VAL A 8 5.115 3.379 11.461 1.00 5.39 C -ATOM 51 O VAL A 8 4.664 3.268 10.343 1.00 6.30 O -ATOM 52 CB VAL A 8 3.995 2.354 13.478 1.00 9.64 C -ATOM 53 CG1 VAL A 8 2.716 2.891 12.869 1.00 13.85 C -ATOM 54 CG2 VAL A 8 3.758 1.032 14.208 1.00 11.97 C -ATOM 55 N ALA A 9 5.606 4.546 11.941 1.00 3.73 N -ATOM 56 CA ALA A 9 5.598 5.767 11.082 1.00 3.56 C -ATOM 57 C ALA A 9 6.441 5.527 9.850 1.00 4.13 C -ATOM 58 O ALA A 9 6.052 5.933 8.744 1.00 4.36 O -ATOM 59 CB ALA A 9 6.022 6.977 11.891 1.00 4.80 C -ATOM 60 N ARG A 10 7.647 4.909 10.005 1.00 3.73 N -ATOM 61 CA ARG A 10 8.496 4.609 8.837 1.00 3.38 C -ATOM 62 C ARG A 10 7.798 3.609 7.876 1.00 3.47 C -ATOM 63 O ARG A 10 7.878 3.778 6.651 1.00 4.67 O -ATOM 64 CB ARG A 10 9.847 4.020 9.305 1.00 3.95 C -ATOM 65 CG ARG A 10 10.752 3.607 8.149 1.00 4.55 C -ATOM 66 CD ARG A 10 11.226 4.699 7.244 1.00 5.89 C -ATOM 67 NE ARG A 10 12.143 5.571 8.035 1.00 6.20 N -ATOM 68 CZ ARG A 10 12.758 6.609 7.443 1.00 7.52 C -ATOM 69 NH1 ARG A 10 12.539 6.932 6.158 1.00 10.68 N -ATOM 70 NH2 ARG A 10 13.601 7.322 8.202 1.00 9.48 N -ATOM 71 N SER A 11 7.186 2.582 8.445 1.00 5.19 N -ATOM 72 CA SER A 11 6.500 1.584 7.565 1.00 4.60 C -ATOM 73 C SER A 11 5.382 2.313 6.773 1.00 4.84 C -ATOM 74 O SER A 11 5.213 2.016 5.557 1.00 5.84 O -ATOM 75 CB SER A 11 5.908 0.462 8.400 1.00 5.91 C -ATOM 76 OG SER A 11 6.990 -0.272 9.012 1.00 8.38 O -ATOM 77 N ASN A 12 4.648 3.182 7.446 1.00 3.54 N -ATOM 78 CA ASN A 12 3.545 3.935 6.751 1.00 4.57 C -ATOM 79 C ASN A 12 4.107 4.851 5.691 1.00 4.14 C -ATOM 80 O ASN A 12 3.536 5.001 4.617 1.00 5.52 O -ATOM 81 CB ASN A 12 2.663 4.677 7.748 1.00 6.42 C -ATOM 82 CG ASN A 12 1.802 3.735 8.610 1.00 8.25 C -ATOM 83 OD1 ASN A 12 1.567 2.613 8.165 1.00 12.72 O -ATOM 84 ND2 ASN A 12 1.394 4.252 9.767 1.00 9.92 N -ATOM 85 N PHE A 13 5.259 5.498 6.005 1.00 3.43 N -ATOM 86 CA PHE A 13 5.929 6.358 5.055 1.00 3.49 C -ATOM 87 C PHE A 13 6.304 5.578 3.799 1.00 3.40 C -ATOM 88 O PHE A 13 6.136 6.072 2.653 1.00 4.07 O -ATOM 89 CB PHE A 13 7.183 6.994 5.754 1.00 5.48 C -ATOM 90 CG PHE A 13 7.884 8.006 4.883 1.00 5.57 C -ATOM 91 CD1 PHE A 13 8.906 7.586 4.027 1.00 6.99 C -ATOM 92 CD2 PHE A 13 7.532 9.373 4.983 1.00 6.52 C -ATOM 93 CE1 PHE A 13 9.560 8.539 3.194 1.00 8.20 C -ATOM 94 CE2 PHE A 13 8.176 10.281 4.145 1.00 6.34 C -ATOM 95 CZ PHE A 13 9.141 9.845 3.292 1.00 6.84 C -ATOM 96 N ASN A 14 6.900 4.390 3.989 1.00 3.64 N -ATOM 97 CA ASN A 14 7.331 3.607 2.791 1.00 4.31 C -ATOM 98 C ASN A 14 6.116 3.210 1.915 1.00 3.98 C -ATOM 99 O ASN A 14 6.240 3.144 0.684 1.00 6.22 O -ATOM 100 CB ASN A 14 8.145 2.404 3.240 1.00 5.81 C -ATOM 101 CG ASN A 14 9.555 2.856 3.730 1.00 6.82 C -ATOM 102 OD1 ASN A 14 10.013 3.895 3.323 1.00 9.43 O -ATOM 103 ND2 ASN A 14 10.120 1.956 4.539 1.00 8.21 N -ATOM 104 N VAL A 15 4.993 2.927 2.571 1.00 3.76 N -ATOM 105 CA VAL A 15 3.782 2.599 1.742 1.00 3.98 C -ATOM 106 C VAL A 15 3.296 3.871 1.004 1.00 3.80 C -ATOM 107 O VAL A 15 2.947 3.817 -0.189 1.00 4.85 O -ATOM 108 CB VAL A 15 2.698 1.953 2.608 1.00 4.71 C -ATOM 109 CG1 VAL A 15 1.384 1.826 1.806 1.00 6.67 C -ATOM 110 CG2 VAL A 15 3.174 0.533 3.005 1.00 6.26 C -ATOM 111 N CYS A 16 3.321 4.987 1.720 1.00 3.79 N -ATOM 112 CA CYS A 16 2.890 6.285 1.126 1.00 3.54 C -ATOM 113 C CYS A 16 3.687 6.597 -0.111 1.00 3.48 C -ATOM 114 O CYS A 16 3.200 7.147 -1.103 1.00 4.63 O -ATOM 115 CB CYS A 16 3.039 7.369 2.240 1.00 4.58 C -ATOM 116 SG CYS A 16 2.559 9.014 1.649 1.00 5.66 S -ATOM 117 N ARG A 17 4.997 6.227 -0.100 1.00 3.99 N -ATOM 118 CA ARG A 17 5.895 6.489 -1.213 1.00 3.83 C -ATOM 119 C ARG A 17 5.738 5.560 -2.409 1.00 3.79 C -ATOM 120 O ARG A 17 6.228 5.901 -3.507 1.00 5.39 O -ATOM 121 CB ARG A 17 7.370 6.507 -0.731 1.00 4.11 C -ATOM 122 CG ARG A 17 7.717 7.687 0.206 1.00 4.69 C -ATOM 123 CD ARG A 17 7.949 8.947 -0.615 1.00 5.10 C -ATOM 124 NE ARG A 17 9.212 8.856 -1.337 1.00 4.71 N -ATOM 125 CZ ARG A 17 9.537 9.533 -2.431 1.00 5.28 C -ATOM 126 NH1 ARG A 17 8.659 10.350 -3.032 1.00 6.67 N -ATOM 127 NH2 ARG A 17 10.793 9.491 -2.899 1.00 6.41 N -ATOM 128 N LEU A 18 5.051 4.411 -2.204 1.00 4.70 N -ATOM 129 CA LEU A 18 4.933 3.431 -3.326 1.00 5.46 C -ATOM 130 C LEU A 18 4.397 4.014 -4.620 1.00 5.13 C -ATOM 131 O LEU A 18 4.988 3.755 -5.687 1.00 5.55 O -ATOM 132 CB LEU A 18 4.196 2.184 -2.863 1.00 6.47 C -ATOM 133 CG LEU A 18 4.960 1.178 -1.991 1.00 7.43 C -ATOM 134 CD1 LEU A 18 3.907 0.097 -1.634 1.00 8.70 C -ATOM 135 CD2 LEU A 18 6.129 0.606 -2.768 1.00 9.39 C -ATOM 136 N PRO A 19 3.329 4.795 -4.543 1.00 4.28 N -ATOM 137 CA PRO A 19 2.792 5.376 -5.797 1.00 5.38 C -ATOM 138 C PRO A 19 3.573 6.540 -6.322 1.00 6.30 C -ATOM 139 O PRO A 19 3.260 7.045 -7.422 1.00 9.62 O -ATOM 140 CB PRO A 19 1.358 5.766 -5.472 1.00 5.87 C -ATOM 141 CG PRO A 19 1.223 5.694 -3.993 1.00 6.47 C -ATOM 142 CD PRO A 19 2.421 4.941 -3.408 1.00 6.45 C -ATOM 143 N GLY A 20 4.565 7.047 -5.559 1.00 4.94 N -ATOM 144 CA GLY A 20 5.366 8.191 -6.018 1.00 5.39 C -ATOM 145 C GLY A 20 5.007 9.481 -5.280 1.00 5.03 C -ATOM 146 O GLY A 20 5.535 10.510 -5.730 1.00 7.34 O -ATOM 147 N THR A 21 4.181 9.438 -4.262 1.00 4.10 N -ATOM 148 CA THR A 21 3.767 10.609 -3.513 1.00 3.94 C -ATOM 149 C THR A 21 5.017 11.397 -3.042 1.00 3.96 C -ATOM 150 O THR A 21 5.947 10.757 -2.523 1.00 5.82 O -ATOM 151 CB THR A 21 2.992 10.188 -2.225 1.00 4.13 C -ATOM 152 OG1 THR A 21 2.051 9.144 -2.623 1.00 5.45 O -ATOM 153 CG2 THR A 21 2.260 11.349 -1.551 1.00 5.41 C -ATOM 154 N PRO A 22 4.971 12.703 -3.176 1.00 5.04 N -ATOM 155 CA PRO A 22 6.143 13.513 -2.696 1.00 4.69 C -ATOM 156 C PRO A 22 6.400 13.233 -1.225 1.00 4.19 C -ATOM 157 O PRO A 22 5.485 13.061 -0.382 1.00 4.47 O -ATOM 158 CB PRO A 22 5.703 14.969 -2.920 1.00 7.12 C -ATOM 159 CG PRO A 22 4.676 14.893 -3.996 1.00 7.03 C -ATOM 160 CD PRO A 22 3.964 13.567 -3.811 1.00 4.90 C -ATOM 161 N GLU A 23 7.728 13.297 -0.921 1.00 5.16 N -ATOM 162 CA GLU A 23 8.114 13.103 0.500 1.00 5.31 C -ATOM 163 C GLU A 23 7.427 14.073 1.410 1.00 4.11 C -ATOM 164 O GLU A 23 7.036 13.682 2.540 1.00 5.11 O -ATOM 165 CB GLU A 23 9.648 13.285 0.660 1.00 6.16 C -ATOM 166 CG GLU A 23 10.440 12.093 0.063 1.00 7.48 C -ATOM 167 CD GLU A 23 11.941 12.170 0.391 1.00 9.40 C -ATOM 168 OE1 GLU A 23 12.416 13.225 0.681 1.00 10.40 O -ATOM 169 OE2 GLU A 23 12.539 11.070 0.292 1.00 13.32 O -ATOM 170 N ALA A 24 7.212 15.334 0.966 1.00 4.56 N -ATOM 171 CA ALA A 24 6.614 16.317 1.913 1.00 4.49 C -ATOM 172 C ALA A 24 5.212 15.936 2.350 1.00 4.10 C -ATOM 173 O ALA A 24 4.782 16.166 3.495 1.00 5.64 O -ATOM 174 CB ALA A 24 6.605 17.695 1.246 1.00 5.80 C -ATOM 175 N ILE A 25 4.445 15.318 1.405 1.00 4.37 N -ATOM 176 CA ILE A 25 3.074 14.894 1.756 1.00 5.44 C -ATOM 177 C ILE A 25 3.085 13.643 2.645 1.00 4.32 C -ATOM 178 O ILE A 25 2.315 13.523 3.578 1.00 4.72 O -ATOM 179 CB ILE A 25 2.204 14.637 0.462 1.00 6.42 C -ATOM 180 CG1 ILE A 25 1.815 16.048 -0.129 1.00 7.50 C -ATOM 181 CG2 ILE A 25 0.903 13.864 0.811 1.00 7.65 C -ATOM 182 CD1 ILE A 25 0.756 16.761 0.757 1.00 7.80 C -ATOM 183 N CYS A 26 4.032 12.764 2.313 1.00 3.92 N -ATOM 184 CA CYS A 26 4.180 11.549 3.187 1.00 4.37 C -ATOM 185 C CYS A 26 4.632 11.944 4.596 1.00 3.95 C -ATOM 186 O CYS A 26 4.227 11.252 5.547 1.00 4.74 O -ATOM 187 CB CYS A 26 5.038 10.518 2.539 1.00 4.63 C -ATOM 188 SG CYS A 26 4.349 9.794 1.022 1.00 5.61 S -ATOM 189 N ALA A 27 5.408 13.012 4.694 1.00 3.89 N -ATOM 190 CA ALA A 27 5.879 13.502 6.026 1.00 4.43 C -ATOM 191 C ALA A 27 4.696 13.908 6.882 1.00 4.26 C -ATOM 192 O ALA A 27 4.528 13.422 8.025 1.00 5.44 O -ATOM 193 CB ALA A 27 6.880 14.615 5.830 1.00 5.36 C -ATOM 194 N THR A 28 3.827 14.802 6.358 1.00 4.53 N -ATOM 195 CA THR A 28 2.691 15.221 7.194 1.00 5.08 C -ATOM 196 C THR A 28 1.672 14.132 7.434 1.00 4.62 C -ATOM 197 O THR A 28 0.947 14.112 8.468 1.00 7.80 O -ATOM 198 CB THR A 28 1.986 16.520 6.614 1.00 6.03 C -ATOM 199 OG1 THR A 28 1.664 16.221 5.230 1.00 7.19 O -ATOM 200 CG2 THR A 28 2.914 17.739 6.700 1.00 7.34 C -ATOM 201 N TYR A 29 1.621 13.190 6.511 1.00 5.01 N -ATOM 202 CA TYR A 29 0.715 12.045 6.657 1.00 6.60 C -ATOM 203 C TYR A 29 1.125 11.125 7.815 1.00 4.92 C -ATOM 204 O TYR A 29 0.286 10.632 8.545 1.00 7.13 O -ATOM 205 CB TYR A 29 0.755 11.229 5.322 1.00 9.66 C -ATOM 206 CG TYR A 29 -0.203 10.044 5.354 1.00 11.56 C -ATOM 207 CD1 TYR A 29 -1.547 10.337 5.645 1.00 12.85 C -ATOM 208 CD2 TYR A 29 0.193 8.750 5.100 1.00 14.44 C -ATOM 209 CE1 TYR A 29 -2.496 9.329 5.673 1.00 16.61 C -ATOM 210 CE2 TYR A 29 -0.801 7.705 5.156 1.00 17.11 C -ATOM 211 CZ TYR A 29 -2.079 8.031 5.430 1.00 19.99 C -ATOM 212 OH TYR A 29 -3.097 7.057 5.458 1.00 28.98 O -ATOM 213 N THR A 30 2.470 10.984 7.995 1.00 5.31 N -ATOM 214 CA THR A 30 2.986 9.994 8.950 1.00 5.70 C -ATOM 215 C THR A 30 3.609 10.505 10.230 1.00 6.28 C -ATOM 216 O THR A 30 3.766 9.715 11.186 1.00 8.77 O -ATOM 217 CB THR A 30 4.076 9.103 8.225 1.00 6.55 C -ATOM 218 OG1 THR A 30 5.125 10.027 7.824 1.00 6.57 O -ATOM 219 CG2 THR A 30 3.493 8.324 7.035 1.00 7.29 C -ATOM 220 N GLY A 31 3.984 11.764 10.241 1.00 4.99 N -ATOM 221 CA GLY A 31 4.769 12.336 11.360 1.00 5.50 C -ATOM 222 C GLY A 31 6.255 12.243 11.106 1.00 4.19 C -ATOM 223 O GLY A 31 7.037 12.750 11.954 1.00 6.12 O -ATOM 224 N CYS A 32 6.710 11.631 9.992 1.00 4.30 N -ATOM 225 CA CYS A 32 8.140 11.694 9.635 1.00 4.89 C -ATOM 226 C CYS A 32 8.500 13.141 9.206 1.00 5.50 C -ATOM 227 O CYS A 32 7.581 13.949 8.944 1.00 5.82 O -ATOM 228 CB CYS A 32 8.504 10.686 8.530 1.00 4.66 C -ATOM 229 SG CYS A 32 8.048 8.987 8.881 1.00 5.33 S -ATOM 230 N ILE A 33 9.793 13.410 9.173 1.00 6.02 N -ATOM 231 CA ILE A 33 10.280 14.760 8.823 1.00 5.24 C -ATOM 232 C ILE A 33 11.346 14.658 7.743 1.00 5.16 C -ATOM 233 O ILE A 33 11.971 13.583 7.552 1.00 7.19 O -ATOM 234 CB ILE A 33 10.790 15.535 10.085 1.00 5.49 C -ATOM 235 CG1 ILE A 33 12.059 14.803 10.671 1.00 6.85 C -ATOM 236 CG2 ILE A 33 9.684 15.686 11.138 1.00 6.45 C -ATOM 237 CD1 ILE A 33 12.733 15.676 11.781 1.00 8.94 C -ATOM 238 N ILE A 34 11.490 15.773 7.038 1.00 5.52 N -ATOM 239 CA ILE A 34 12.552 15.877 6.036 1.00 6.82 C -ATOM 240 C ILE A 34 13.590 16.917 6.560 1.00 6.92 C -ATOM 241 O ILE A 34 13.168 18.006 6.945 1.00 9.22 O -ATOM 242 CB ILE A 34 11.987 16.360 4.681 1.00 8.11 C -ATOM 243 CG1 ILE A 34 10.914 15.338 4.163 1.00 9.59 C -ATOM 244 CG2 ILE A 34 13.131 16.517 3.629 1.00 9.73 C -ATOM 245 CD1 ILE A 34 10.151 16.024 2.938 1.00 13.41 C -ATOM 246 N ILE A 35 14.856 16.493 6.536 1.00 7.06 N -ATOM 247 CA ILE A 35 15.930 17.454 6.941 1.00 7.52 C -ATOM 248 C ILE A 35 16.913 17.550 5.819 1.00 6.63 C -ATOM 249 O ILE A 35 17.097 16.660 4.970 1.00 7.90 O -ATOM 250 CB ILE A 35 16.622 16.995 8.285 1.00 8.07 C -ATOM 251 CG1 ILE A 35 17.360 15.651 8.067 1.00 9.41 C -ATOM 252 CG2 ILE A 35 15.592 16.974 9.434 1.00 9.46 C -ATOM 253 CD1 ILE A 35 18.298 15.206 9.219 1.00 9.85 C -ATOM 254 N PRO A 36 17.664 18.669 5.806 1.00 8.07 N -ATOM 255 CA PRO A 36 18.635 18.861 4.738 1.00 8.78 C -ATOM 256 C PRO A 36 19.925 18.042 4.949 1.00 8.31 C -ATOM 257 O PRO A 36 20.593 17.742 3.945 1.00 9.09 O -ATOM 258 CB PRO A 36 18.945 20.364 4.783 1.00 9.67 C -ATOM 259 CG PRO A 36 18.238 20.937 5.908 1.00 10.15 C -ATOM 260 CD PRO A 36 17.371 19.900 6.596 1.00 9.53 C -ATOM 261 N GLY A 37 20.172 17.730 6.217 1.00 8.48 N -ATOM 262 CA GLY A 37 21.452 16.969 6.513 1.00 9.20 C -ATOM 263 C GLY A 37 21.143 15.478 6.427 1.00 10.41 C -ATOM 264 O GLY A 37 20.138 15.023 5.878 1.00 12.06 O -ATOM 265 N ALA A 38 22.055 14.701 7.032 1.00 9.24 N -ATOM 266 CA ALA A 38 22.019 13.242 7.020 1.00 9.24 C -ATOM 267 C ALA A 38 21.944 12.628 8.396 1.00 9.60 C -ATOM 268 O ALA A 38 21.869 11.387 8.435 1.00 13.65 O -ATOM 269 CB ALA A 38 23.246 12.697 6.275 1.00 10.43 C -ATOM 270 N THR A 39 21.894 13.435 9.436 1.00 8.70 N -ATOM 271 CA THR A 39 21.936 12.911 10.809 1.00 9.46 C -ATOM 272 C THR A 39 20.615 13.191 11.521 1.00 8.32 C -ATOM 273 O THR A 39 20.357 14.317 11.948 1.00 9.89 O -ATOM 274 CB THR A 39 23.131 13.601 11.593 1.00 10.72 C -ATOM 275 OG1 THR A 39 24.284 13.401 10.709 1.00 11.66 O -ATOM 276 CG2 THR A 39 23.340 12.935 12.962 1.00 11.81 C -ATOM 277 N CYS A 40 19.827 12.110 11.642 1.00 7.64 N -ATOM 278 CA CYS A 40 18.504 12.312 12.298 1.00 8.05 C -ATOM 279 C CYS A 40 18.684 12.451 13.784 1.00 7.63 C -ATOM 280 O CYS A 40 19.533 11.718 14.362 1.00 9.64 O -ATOM 281 CB CYS A 40 17.582 11.117 11.996 1.00 7.80 C -ATOM 282 SG CYS A 40 17.199 10.929 10.237 1.00 7.30 S -ATOM 283 N PRO A 41 17.880 13.266 14.426 1.00 8.00 N -ATOM 284 CA PRO A 41 17.924 13.421 15.877 1.00 8.96 C -ATOM 285 C PRO A 41 17.392 12.206 16.594 1.00 9.06 C -ATOM 286 O PRO A 41 16.652 11.368 16.033 1.00 8.82 O -ATOM 287 CB PRO A 41 17.076 14.658 16.145 1.00 10.39 C -ATOM 288 CG PRO A 41 16.098 14.689 14.997 1.00 10.99 C -ATOM 289 CD PRO A 41 16.859 14.150 13.779 1.00 10.49 C -ATOM 290 N GLY A 42 17.728 12.124 17.884 1.00 7.55 N -ATOM 291 CA GLY A 42 17.334 10.956 18.691 1.00 8.00 C -ATOM 292 C GLY A 42 15.875 10.688 18.871 1.00 7.22 C -ATOM 293 O GLY A 42 15.434 9.550 19.166 1.00 8.41 O -ATOM 294 N ASP A 43 15.036 11.747 18.715 1.00 5.54 N -ATOM 295 CA ASP A 43 13.564 11.573 18.836 1.00 5.85 C -ATOM 296 C ASP A 43 12.936 11.227 17.470 1.00 5.87 C -ATOM 297 O ASP A 43 11.720 11.040 17.428 1.00 7.29 O -ATOM 298 CB ASP A 43 12.933 12.737 19.580 1.00 6.72 C -ATOM 299 CG ASP A 43 13.140 14.094 18.958 1.00 8.59 C -ATOM 300 OD1 ASP A 43 14.109 14.303 18.212 1.00 9.59 O -ATOM 301 OD2 ASP A 43 12.267 14.963 19.265 1.00 11.45 O -ATOM 302 N TYR A 44 13.725 11.174 16.425 1.00 5.22 N -ATOM 303 CA TYR A 44 13.257 10.745 15.081 1.00 5.56 C -ATOM 304 C TYR A 44 14.275 9.687 14.612 1.00 4.61 C -ATOM 305 O TYR A 44 14.930 9.862 13.568 1.00 6.04 O -ATOM 306 CB TYR A 44 13.200 11.914 14.071 1.00 5.41 C -ATOM 307 CG TYR A 44 12.000 12.819 14.399 1.00 5.34 C -ATOM 308 CD1 TYR A 44 12.119 13.853 15.332 1.00 6.59 C -ATOM 309 CD2 TYR A 44 10.775 12.617 13.762 1.00 5.94 C -ATOM 310 CE1 TYR A 44 11.045 14.675 15.610 1.00 5.97 C -ATOM 311 CE2 TYR A 44 9.676 13.433 14.048 1.00 5.17 C -ATOM 312 CZ TYR A 44 9.802 14.456 14.996 1.00 5.96 C -ATOM 313 OH TYR A 44 8.740 15.265 15.269 1.00 8.60 O -ATOM 314 N ALA A 45 14.342 8.640 15.422 1.00 4.76 N -ATOM 315 CA ALA A 45 15.445 7.667 15.246 1.00 5.89 C -ATOM 316 C ALA A 45 15.171 6.533 14.280 1.00 6.67 C -ATOM 317 O ALA A 45 16.093 5.705 14.039 1.00 7.56 O -ATOM 318 CB ALA A 45 15.680 7.099 16.682 1.00 6.82 C -ATOM 319 N ASN A 46 13.966 6.502 13.739 1.00 5.80 N -ATOM 320 CA ASN A 46 13.512 5.395 12.878 1.00 6.15 C -ATOM 321 C ASN A 46 13.311 5.853 11.455 1.00 6.61 C -ATOM 322 O ASN A 46 13.733 6.929 11.026 1.00 7.18 O -ATOM 323 CB ASN A 46 12.266 4.769 13.501 1.00 7.27 C -ATOM 324 CG ASN A 46 12.538 4.304 14.922 1.00 7.98 C -ATOM 325 OD1 ASN A 46 11.982 4.849 15.886 1.00 11.00 O -ATOM 326 ND2 ASN A 46 13.407 3.298 15.015 1.00 10.32 N -ATOM 327 OXT ASN A 46 12.703 4.973 10.746 1.00 7.86 O -TER 328 ASN A 46 -CONECT 20 282 -CONECT 26 229 -CONECT 116 188 -CONECT 188 116 -CONECT 229 26 -CONECT 282 20 -MASTER 227 0 0 2 2 1 0 6 327 1 6 4 -END diff --git a/jsmol/data/1crn.pdb.gz b/jsmol/data/1crn.pdb.gz deleted file mode 100644 index a3e54dd..0000000 --- a/jsmol/data/1crn.pdb.gz +++ /dev/null @@ -1,611 +0,0 @@ -HEADER PLANT SEED PROTEIN 30-APR-81 1CRN -TITLE WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC -TITLE 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN CRYSTALS -TITLE 3 OF CRAMBIN -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: CRAMBIN; -COMPND 3 CHAIN: A; -COMPND 4 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: CRAMBE HISPANICA SUBSP. ABYSSINICA; -SOURCE 3 ORGANISM_TAXID: 3721; -SOURCE 4 STRAIN: SUBSP. ABYSSINICA -KEYWDS PLANT SEED PROTEIN -EXPDTA X-RAY DIFFRACTION -AUTHOR W.A.HENDRICKSON,M.M.TEETER -REVDAT 6 24-FEB-09 1CRN 1 VERSN -REVDAT 5 16-APR-87 1CRN 1 HEADER -REVDAT 4 04-MAR-85 1CRN 1 REMARK -REVDAT 3 30-SEP-83 1CRN 1 REVDAT -REVDAT 2 03-DEC-81 1CRN 1 SHEET -REVDAT 1 28-JUL-81 1CRN 0 -JRNL AUTH M.M.TEETER -JRNL TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC -JRNL TITL 2 RESOLUTION: PENTAGON RINGS OF WATER MOLECULES IN -JRNL TITL 3 CRYSTALS OF CRAMBIN. -JRNL REF PROC.NATL.ACAD.SCI.USA V. 81 6014 1984 -JRNL REFN ISSN 0027-8424 -JRNL PMID 16593516 -JRNL DOI 10.1073/PNAS.81.19.6014 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER -REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN -REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING -REMARK 1 TITL 3 OF SULPHUR -REMARK 1 REF NATURE V. 290 107 1981 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 REFERENCE 2 -REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON -REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN -REMARK 1 TITL 2 CRAMBIN -REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 -REMARK 1 REFN ISSN 0022-2836 -REMARK 2 -REMARK 2 RESOLUTION. 1.50 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : PROLSQ -REMARK 3 AUTHORS : KONNERT,HENDRICKSON -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 COMPLETENESS FOR RANGE (%) : NULL -REMARK 3 NUMBER OF REFLECTIONS : NULL -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING + TEST SET) : NULL -REMARK 3 R VALUE (WORKING SET) : NULL -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE (NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 327 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 0 -REMARK 3 SOLVENT ATOMS : 0 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA -REMARK 3 BOND LENGTH (A) : NULL ; NULL -REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL -REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL -REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL -REMARK 3 -REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL -REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL -REMARK 3 -REMARK 3 NON-BONDED CONTACT RESTRAINTS. -REMARK 3 SINGLE TORSION (A) : NULL ; NULL -REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL -REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL -REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL -REMARK 3 -REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. -REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL -REMARK 3 PLANAR (DEGREES) : NULL ; NULL -REMARK 3 STAGGERED (DEGREES) : NULL ; NULL -REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1CRN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NULL -REMARK 200 TEMPERATURE (KELVIN) : NULL -REMARK 200 PH : NULL -REMARK 200 NUMBER OF CRYSTALS USED : NULL -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : NULL -REMARK 200 RADIATION SOURCE : NULL -REMARK 200 BEAMLINE : NULL -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL -REMARK 200 WAVELENGTH OR RANGE (A) : NULL -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : NULL -REMARK 200 DETECTOR MANUFACTURER : NULL -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL -REMARK 200 DATA SCALING SOFTWARE : NULL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL -REMARK 200 RESOLUTION RANGE HIGH (A) : NULL -REMARK 200 RESOLUTION RANGE LOW (A) : NULL -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : NULL -REMARK 200 DATA REDUNDANCY : NULL -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: NULL -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 32.16 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X,Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 9.32505 -REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 400 -REMARK 400 COMPOUND -REMARK 400 -REMARK 400 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED -REMARK 400 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS -REMARK 400 THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE -REMARK 400 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL -REMARK 400 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES -REMARK 400 WHEN MAKING USE OF THE SPECIFICATIONS. -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES -REMARK 500 TYR A 29 CB - CG - CD1 ANGL. DEV. = -4.7 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -DBREF 1CRN A 1 46 UNP P01542 CRAM_CRAAB 1 46 -SEQRES 1 A 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE -SEQRES 2 A 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS -SEQRES 3 A 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR -SEQRES 4 A 46 CYS PRO GLY ASP TYR ALA ASN -HELIX 1 H1 ILE A 7 PRO A 19 13/10 CONFORMATION RES 17,19 13 -HELIX 2 H2 GLU A 23 THR A 30 1DISTORTED 3/10 AT RES 30 8 -SHEET 1 S1 2 THR A 1 CYS A 4 0 -SHEET 2 S1 2 CYS A 32 ILE A 35 -1 -SSBOND 1 CYS A 3 CYS A 40 1555 1555 2.00 -SSBOND 2 CYS A 4 CYS A 32 1555 1555 2.04 -SSBOND 3 CYS A 16 CYS A 26 1555 1555 2.05 -CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 1 21 1 2 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.024414 0.000000 -0.000328 0.00000 -SCALE2 0.000000 0.053619 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.044409 0.00000 -ATOM 1 N THR A 1 17.047 14.099 3.625 1.00 13.79 N -ATOM 2 CA THR A 1 16.967 12.784 4.338 1.00 10.80 C -ATOM 3 C THR A 1 15.685 12.755 5.133 1.00 9.19 C -ATOM 4 O THR A 1 15.268 13.825 5.594 1.00 9.85 O -ATOM 5 CB THR A 1 18.170 12.703 5.337 1.00 13.02 C -ATOM 6 OG1 THR A 1 19.334 12.829 4.463 1.00 15.06 O -ATOM 7 CG2 THR A 1 18.150 11.546 6.304 1.00 14.23 C -ATOM 8 N THR A 2 15.115 11.555 5.265 1.00 7.81 N -ATOM 9 CA THR A 2 13.856 11.469 6.066 1.00 8.31 C -ATOM 10 C THR A 2 14.164 10.785 7.379 1.00 5.80 C -ATOM 11 O THR A 2 14.993 9.862 7.443 1.00 6.94 O -ATOM 12 CB THR A 2 12.732 10.711 5.261 1.00 10.32 C -ATOM 13 OG1 THR A 2 13.308 9.439 4.926 1.00 12.81 O -ATOM 14 CG2 THR A 2 12.484 11.442 3.895 1.00 11.90 C -ATOM 15 N CYS A 3 13.488 11.241 8.417 1.00 5.24 N -ATOM 16 CA CYS A 3 13.660 10.707 9.787 1.00 5.39 C -ATOM 17 C CYS A 3 12.269 10.431 10.323 1.00 4.45 C -ATOM 18 O CYS A 3 11.393 11.308 10.185 1.00 6.54 O -ATOM 19 CB CYS A 3 14.368 11.748 10.691 1.00 5.99 C -ATOM 20 SG CYS A 3 15.885 12.426 10.016 1.00 7.01 S -ATOM 21 N CYS A 4 12.019 9.272 10.928 1.00 3.90 N -ATOM 22 CA CYS A 4 10.646 8.991 11.408 1.00 4.24 C -ATOM 23 C CYS A 4 10.654 8.793 12.919 1.00 3.72 C -ATOM 24 O CYS A 4 11.659 8.296 13.491 1.00 5.30 O -ATOM 25 CB CYS A 4 10.057 7.752 10.682 1.00 4.41 C -ATOM 26 SG CYS A 4 9.837 8.018 8.904 1.00 4.72 S -ATOM 27 N PRO A 5 9.561 9.108 13.563 1.00 3.96 N -ATOM 28 CA PRO A 5 9.448 9.034 15.012 1.00 4.25 C -ATOM 29 C PRO A 5 9.288 7.670 15.606 1.00 4.96 C -ATOM 30 O PRO A 5 9.490 7.519 16.819 1.00 7.44 O -ATOM 31 CB PRO A 5 8.230 9.957 15.345 1.00 5.11 C -ATOM 32 CG PRO A 5 7.338 9.786 14.114 1.00 5.24 C -ATOM 33 CD PRO A 5 8.366 9.804 12.958 1.00 5.20 C -ATOM 34 N SER A 6 8.875 6.686 14.796 1.00 4.83 N -ATOM 35 CA SER A 6 8.673 5.314 15.279 1.00 4.45 C -ATOM 36 C SER A 6 8.753 4.376 14.083 1.00 4.99 C -ATOM 37 O SER A 6 8.726 4.858 12.923 1.00 4.61 O -ATOM 38 CB SER A 6 7.340 5.121 15.996 1.00 5.05 C -ATOM 39 OG SER A 6 6.274 5.220 15.031 1.00 6.39 O -ATOM 40 N ILE A 7 8.881 3.075 14.358 1.00 4.94 N -ATOM 41 CA ILE A 7 8.912 2.083 13.258 1.00 6.33 C -ATOM 42 C ILE A 7 7.581 2.090 12.506 1.00 5.32 C -ATOM 43 O ILE A 7 7.670 2.031 11.245 1.00 6.85 O -ATOM 44 CB ILE A 7 9.207 0.677 13.924 1.00 8.43 C -ATOM 45 CG1 ILE A 7 10.714 0.702 14.312 1.00 9.78 C -ATOM 46 CG2 ILE A 7 8.811 -0.477 12.969 1.00 11.70 C -ATOM 47 CD1 ILE A 7 11.185 -0.516 15.142 1.00 9.92 C -ATOM 48 N VAL A 8 6.458 2.162 13.159 1.00 5.02 N -ATOM 49 CA VAL A 8 5.145 2.209 12.453 1.00 6.93 C -ATOM 50 C VAL A 8 5.115 3.379 11.461 1.00 5.39 C -ATOM 51 O VAL A 8 4.664 3.268 10.343 1.00 6.30 O -ATOM 52 CB VAL A 8 3.995 2.354 13.478 1.00 9.64 C -ATOM 53 CG1 VAL A 8 2.716 2.891 12.869 1.00 13.85 C -ATOM 54 CG2 VAL A 8 3.758 1.032 14.208 1.00 11.97 C -ATOM 55 N ALA A 9 5.606 4.546 11.941 1.00 3.73 N -ATOM 56 CA ALA A 9 5.598 5.767 11.082 1.00 3.56 C -ATOM 57 C ALA A 9 6.441 5.527 9.850 1.00 4.13 C -ATOM 58 O ALA A 9 6.052 5.933 8.744 1.00 4.36 O -ATOM 59 CB ALA A 9 6.022 6.977 11.891 1.00 4.80 C -ATOM 60 N ARG A 10 7.647 4.909 10.005 1.00 3.73 N -ATOM 61 CA ARG A 10 8.496 4.609 8.837 1.00 3.38 C -ATOM 62 C ARG A 10 7.798 3.609 7.876 1.00 3.47 C -ATOM 63 O ARG A 10 7.878 3.778 6.651 1.00 4.67 O -ATOM 64 CB ARG A 10 9.847 4.020 9.305 1.00 3.95 C -ATOM 65 CG ARG A 10 10.752 3.607 8.149 1.00 4.55 C -ATOM 66 CD ARG A 10 11.226 4.699 7.244 1.00 5.89 C -ATOM 67 NE ARG A 10 12.143 5.571 8.035 1.00 6.20 N -ATOM 68 CZ ARG A 10 12.758 6.609 7.443 1.00 7.52 C -ATOM 69 NH1 ARG A 10 12.539 6.932 6.158 1.00 10.68 N -ATOM 70 NH2 ARG A 10 13.601 7.322 8.202 1.00 9.48 N -ATOM 71 N SER A 11 7.186 2.582 8.445 1.00 5.19 N -ATOM 72 CA SER A 11 6.500 1.584 7.565 1.00 4.60 C -ATOM 73 C SER A 11 5.382 2.313 6.773 1.00 4.84 C -ATOM 74 O SER A 11 5.213 2.016 5.557 1.00 5.84 O -ATOM 75 CB SER A 11 5.908 0.462 8.400 1.00 5.91 C -ATOM 76 OG SER A 11 6.990 -0.272 9.012 1.00 8.38 O -ATOM 77 N ASN A 12 4.648 3.182 7.446 1.00 3.54 N -ATOM 78 CA ASN A 12 3.545 3.935 6.751 1.00 4.57 C -ATOM 79 C ASN A 12 4.107 4.851 5.691 1.00 4.14 C -ATOM 80 O ASN A 12 3.536 5.001 4.617 1.00 5.52 O -ATOM 81 CB ASN A 12 2.663 4.677 7.748 1.00 6.42 C -ATOM 82 CG ASN A 12 1.802 3.735 8.610 1.00 8.25 C -ATOM 83 OD1 ASN A 12 1.567 2.613 8.165 1.00 12.72 O -ATOM 84 ND2 ASN A 12 1.394 4.252 9.767 1.00 9.92 N -ATOM 85 N PHE A 13 5.259 5.498 6.005 1.00 3.43 N -ATOM 86 CA PHE A 13 5.929 6.358 5.055 1.00 3.49 C -ATOM 87 C PHE A 13 6.304 5.578 3.799 1.00 3.40 C -ATOM 88 O PHE A 13 6.136 6.072 2.653 1.00 4.07 O -ATOM 89 CB PHE A 13 7.183 6.994 5.754 1.00 5.48 C -ATOM 90 CG PHE A 13 7.884 8.006 4.883 1.00 5.57 C -ATOM 91 CD1 PHE A 13 8.906 7.586 4.027 1.00 6.99 C -ATOM 92 CD2 PHE A 13 7.532 9.373 4.983 1.00 6.52 C -ATOM 93 CE1 PHE A 13 9.560 8.539 3.194 1.00 8.20 C -ATOM 94 CE2 PHE A 13 8.176 10.281 4.145 1.00 6.34 C -ATOM 95 CZ PHE A 13 9.141 9.845 3.292 1.00 6.84 C -ATOM 96 N ASN A 14 6.900 4.390 3.989 1.00 3.64 N -ATOM 97 CA ASN A 14 7.331 3.607 2.791 1.00 4.31 C -ATOM 98 C ASN A 14 6.116 3.210 1.915 1.00 3.98 C -ATOM 99 O ASN A 14 6.240 3.144 0.684 1.00 6.22 O -ATOM 100 CB ASN A 14 8.145 2.404 3.240 1.00 5.81 C -ATOM 101 CG ASN A 14 9.555 2.856 3.730 1.00 6.82 C -ATOM 102 OD1 ASN A 14 10.013 3.895 3.323 1.00 9.43 O -ATOM 103 ND2 ASN A 14 10.120 1.956 4.539 1.00 8.21 N -ATOM 104 N VAL A 15 4.993 2.927 2.571 1.00 3.76 N -ATOM 105 CA VAL A 15 3.782 2.599 1.742 1.00 3.98 C -ATOM 106 C VAL A 15 3.296 3.871 1.004 1.00 3.80 C -ATOM 107 O VAL A 15 2.947 3.817 -0.189 1.00 4.85 O -ATOM 108 CB VAL A 15 2.698 1.953 2.608 1.00 4.71 C -ATOM 109 CG1 VAL A 15 1.384 1.826 1.806 1.00 6.67 C -ATOM 110 CG2 VAL A 15 3.174 0.533 3.005 1.00 6.26 C -ATOM 111 N CYS A 16 3.321 4.987 1.720 1.00 3.79 N -ATOM 112 CA CYS A 16 2.890 6.285 1.126 1.00 3.54 C -ATOM 113 C CYS A 16 3.687 6.597 -0.111 1.00 3.48 C -ATOM 114 O CYS A 16 3.200 7.147 -1.103 1.00 4.63 O -ATOM 115 CB CYS A 16 3.039 7.369 2.240 1.00 4.58 C -ATOM 116 SG CYS A 16 2.559 9.014 1.649 1.00 5.66 S -ATOM 117 N ARG A 17 4.997 6.227 -0.100 1.00 3.99 N -ATOM 118 CA ARG A 17 5.895 6.489 -1.213 1.00 3.83 C -ATOM 119 C ARG A 17 5.738 5.560 -2.409 1.00 3.79 C -ATOM 120 O ARG A 17 6.228 5.901 -3.507 1.00 5.39 O -ATOM 121 CB ARG A 17 7.370 6.507 -0.731 1.00 4.11 C -ATOM 122 CG ARG A 17 7.717 7.687 0.206 1.00 4.69 C -ATOM 123 CD ARG A 17 7.949 8.947 -0.615 1.00 5.10 C -ATOM 124 NE ARG A 17 9.212 8.856 -1.337 1.00 4.71 N -ATOM 125 CZ ARG A 17 9.537 9.533 -2.431 1.00 5.28 C -ATOM 126 NH1 ARG A 17 8.659 10.350 -3.032 1.00 6.67 N -ATOM 127 NH2 ARG A 17 10.793 9.491 -2.899 1.00 6.41 N -ATOM 128 N LEU A 18 5.051 4.411 -2.204 1.00 4.70 N -ATOM 129 CA LEU A 18 4.933 3.431 -3.326 1.00 5.46 C -ATOM 130 C LEU A 18 4.397 4.014 -4.620 1.00 5.13 C -ATOM 131 O LEU A 18 4.988 3.755 -5.687 1.00 5.55 O -ATOM 132 CB LEU A 18 4.196 2.184 -2.863 1.00 6.47 C -ATOM 133 CG LEU A 18 4.960 1.178 -1.991 1.00 7.43 C -ATOM 134 CD1 LEU A 18 3.907 0.097 -1.634 1.00 8.70 C -ATOM 135 CD2 LEU A 18 6.129 0.606 -2.768 1.00 9.39 C -ATOM 136 N PRO A 19 3.329 4.795 -4.543 1.00 4.28 N -ATOM 137 CA PRO A 19 2.792 5.376 -5.797 1.00 5.38 C -ATOM 138 C PRO A 19 3.573 6.540 -6.322 1.00 6.30 C -ATOM 139 O PRO A 19 3.260 7.045 -7.422 1.00 9.62 O -ATOM 140 CB PRO A 19 1.358 5.766 -5.472 1.00 5.87 C -ATOM 141 CG PRO A 19 1.223 5.694 -3.993 1.00 6.47 C -ATOM 142 CD PRO A 19 2.421 4.941 -3.408 1.00 6.45 C -ATOM 143 N GLY A 20 4.565 7.047 -5.559 1.00 4.94 N -ATOM 144 CA GLY A 20 5.366 8.191 -6.018 1.00 5.39 C -ATOM 145 C GLY A 20 5.007 9.481 -5.280 1.00 5.03 C -ATOM 146 O GLY A 20 5.535 10.510 -5.730 1.00 7.34 O -ATOM 147 N THR A 21 4.181 9.438 -4.262 1.00 4.10 N -ATOM 148 CA THR A 21 3.767 10.609 -3.513 1.00 3.94 C -ATOM 149 C THR A 21 5.017 11.397 -3.042 1.00 3.96 C -ATOM 150 O THR A 21 5.947 10.757 -2.523 1.00 5.82 O -ATOM 151 CB THR A 21 2.992 10.188 -2.225 1.00 4.13 C -ATOM 152 OG1 THR A 21 2.051 9.144 -2.623 1.00 5.45 O -ATOM 153 CG2 THR A 21 2.260 11.349 -1.551 1.00 5.41 C -ATOM 154 N PRO A 22 4.971 12.703 -3.176 1.00 5.04 N -ATOM 155 CA PRO A 22 6.143 13.513 -2.696 1.00 4.69 C -ATOM 156 C PRO A 22 6.400 13.233 -1.225 1.00 4.19 C -ATOM 157 O PRO A 22 5.485 13.061 -0.382 1.00 4.47 O -ATOM 158 CB PRO A 22 5.703 14.969 -2.920 1.00 7.12 C -ATOM 159 CG PRO A 22 4.676 14.893 -3.996 1.00 7.03 C -ATOM 160 CD PRO A 22 3.964 13.567 -3.811 1.00 4.90 C -ATOM 161 N GLU A 23 7.728 13.297 -0.921 1.00 5.16 N -ATOM 162 CA GLU A 23 8.114 13.103 0.500 1.00 5.31 C -ATOM 163 C GLU A 23 7.427 14.073 1.410 1.00 4.11 C -ATOM 164 O GLU A 23 7.036 13.682 2.540 1.00 5.11 O -ATOM 165 CB GLU A 23 9.648 13.285 0.660 1.00 6.16 C -ATOM 166 CG GLU A 23 10.440 12.093 0.063 1.00 7.48 C -ATOM 167 CD GLU A 23 11.941 12.170 0.391 1.00 9.40 C -ATOM 168 OE1 GLU A 23 12.416 13.225 0.681 1.00 10.40 O -ATOM 169 OE2 GLU A 23 12.539 11.070 0.292 1.00 13.32 O -ATOM 170 N ALA A 24 7.212 15.334 0.966 1.00 4.56 N -ATOM 171 CA ALA A 24 6.614 16.317 1.913 1.00 4.49 C -ATOM 172 C ALA A 24 5.212 15.936 2.350 1.00 4.10 C -ATOM 173 O ALA A 24 4.782 16.166 3.495 1.00 5.64 O -ATOM 174 CB ALA A 24 6.605 17.695 1.246 1.00 5.80 C -ATOM 175 N ILE A 25 4.445 15.318 1.405 1.00 4.37 N -ATOM 176 CA ILE A 25 3.074 14.894 1.756 1.00 5.44 C -ATOM 177 C ILE A 25 3.085 13.643 2.645 1.00 4.32 C -ATOM 178 O ILE A 25 2.315 13.523 3.578 1.00 4.72 O -ATOM 179 CB ILE A 25 2.204 14.637 0.462 1.00 6.42 C -ATOM 180 CG1 ILE A 25 1.815 16.048 -0.129 1.00 7.50 C -ATOM 181 CG2 ILE A 25 0.903 13.864 0.811 1.00 7.65 C -ATOM 182 CD1 ILE A 25 0.756 16.761 0.757 1.00 7.80 C -ATOM 183 N CYS A 26 4.032 12.764 2.313 1.00 3.92 N -ATOM 184 CA CYS A 26 4.180 11.549 3.187 1.00 4.37 C -ATOM 185 C CYS A 26 4.632 11.944 4.596 1.00 3.95 C -ATOM 186 O CYS A 26 4.227 11.252 5.547 1.00 4.74 O -ATOM 187 CB CYS A 26 5.038 10.518 2.539 1.00 4.63 C -ATOM 188 SG CYS A 26 4.349 9.794 1.022 1.00 5.61 S -ATOM 189 N ALA A 27 5.408 13.012 4.694 1.00 3.89 N -ATOM 190 CA ALA A 27 5.879 13.502 6.026 1.00 4.43 C -ATOM 191 C ALA A 27 4.696 13.908 6.882 1.00 4.26 C -ATOM 192 O ALA A 27 4.528 13.422 8.025 1.00 5.44 O -ATOM 193 CB ALA A 27 6.880 14.615 5.830 1.00 5.36 C -ATOM 194 N THR A 28 3.827 14.802 6.358 1.00 4.53 N -ATOM 195 CA THR A 28 2.691 15.221 7.194 1.00 5.08 C -ATOM 196 C THR A 28 1.672 14.132 7.434 1.00 4.62 C -ATOM 197 O THR A 28 0.947 14.112 8.468 1.00 7.80 O -ATOM 198 CB THR A 28 1.986 16.520 6.614 1.00 6.03 C -ATOM 199 OG1 THR A 28 1.664 16.221 5.230 1.00 7.19 O -ATOM 200 CG2 THR A 28 2.914 17.739 6.700 1.00 7.34 C -ATOM 201 N TYR A 29 1.621 13.190 6.511 1.00 5.01 N -ATOM 202 CA TYR A 29 0.715 12.045 6.657 1.00 6.60 C -ATOM 203 C TYR A 29 1.125 11.125 7.815 1.00 4.92 C -ATOM 204 O TYR A 29 0.286 10.632 8.545 1.00 7.13 O -ATOM 205 CB TYR A 29 0.755 11.229 5.322 1.00 9.66 C -ATOM 206 CG TYR A 29 -0.203 10.044 5.354 1.00 11.56 C -ATOM 207 CD1 TYR A 29 -1.547 10.337 5.645 1.00 12.85 C -ATOM 208 CD2 TYR A 29 0.193 8.750 5.100 1.00 14.44 C -ATOM 209 CE1 TYR A 29 -2.496 9.329 5.673 1.00 16.61 C -ATOM 210 CE2 TYR A 29 -0.801 7.705 5.156 1.00 17.11 C -ATOM 211 CZ TYR A 29 -2.079 8.031 5.430 1.00 19.99 C -ATOM 212 OH TYR A 29 -3.097 7.057 5.458 1.00 28.98 O -ATOM 213 N THR A 30 2.470 10.984 7.995 1.00 5.31 N -ATOM 214 CA THR A 30 2.986 9.994 8.950 1.00 5.70 C -ATOM 215 C THR A 30 3.609 10.505 10.230 1.00 6.28 C -ATOM 216 O THR A 30 3.766 9.715 11.186 1.00 8.77 O -ATOM 217 CB THR A 30 4.076 9.103 8.225 1.00 6.55 C -ATOM 218 OG1 THR A 30 5.125 10.027 7.824 1.00 6.57 O -ATOM 219 CG2 THR A 30 3.493 8.324 7.035 1.00 7.29 C -ATOM 220 N GLY A 31 3.984 11.764 10.241 1.00 4.99 N -ATOM 221 CA GLY A 31 4.769 12.336 11.360 1.00 5.50 C -ATOM 222 C GLY A 31 6.255 12.243 11.106 1.00 4.19 C -ATOM 223 O GLY A 31 7.037 12.750 11.954 1.00 6.12 O -ATOM 224 N CYS A 32 6.710 11.631 9.992 1.00 4.30 N -ATOM 225 CA CYS A 32 8.140 11.694 9.635 1.00 4.89 C -ATOM 226 C CYS A 32 8.500 13.141 9.206 1.00 5.50 C -ATOM 227 O CYS A 32 7.581 13.949 8.944 1.00 5.82 O -ATOM 228 CB CYS A 32 8.504 10.686 8.530 1.00 4.66 C -ATOM 229 SG CYS A 32 8.048 8.987 8.881 1.00 5.33 S -ATOM 230 N ILE A 33 9.793 13.410 9.173 1.00 6.02 N -ATOM 231 CA ILE A 33 10.280 14.760 8.823 1.00 5.24 C -ATOM 232 C ILE A 33 11.346 14.658 7.743 1.00 5.16 C -ATOM 233 O ILE A 33 11.971 13.583 7.552 1.00 7.19 O -ATOM 234 CB ILE A 33 10.790 15.535 10.085 1.00 5.49 C -ATOM 235 CG1 ILE A 33 12.059 14.803 10.671 1.00 6.85 C -ATOM 236 CG2 ILE A 33 9.684 15.686 11.138 1.00 6.45 C -ATOM 237 CD1 ILE A 33 12.733 15.676 11.781 1.00 8.94 C -ATOM 238 N ILE A 34 11.490 15.773 7.038 1.00 5.52 N -ATOM 239 CA ILE A 34 12.552 15.877 6.036 1.00 6.82 C -ATOM 240 C ILE A 34 13.590 16.917 6.560 1.00 6.92 C -ATOM 241 O ILE A 34 13.168 18.006 6.945 1.00 9.22 O -ATOM 242 CB ILE A 34 11.987 16.360 4.681 1.00 8.11 C -ATOM 243 CG1 ILE A 34 10.914 15.338 4.163 1.00 9.59 C -ATOM 244 CG2 ILE A 34 13.131 16.517 3.629 1.00 9.73 C -ATOM 245 CD1 ILE A 34 10.151 16.024 2.938 1.00 13.41 C -ATOM 246 N ILE A 35 14.856 16.493 6.536 1.00 7.06 N -ATOM 247 CA ILE A 35 15.930 17.454 6.941 1.00 7.52 C -ATOM 248 C ILE A 35 16.913 17.550 5.819 1.00 6.63 C -ATOM 249 O ILE A 35 17.097 16.660 4.970 1.00 7.90 O -ATOM 250 CB ILE A 35 16.622 16.995 8.285 1.00 8.07 C -ATOM 251 CG1 ILE A 35 17.360 15.651 8.067 1.00 9.41 C -ATOM 252 CG2 ILE A 35 15.592 16.974 9.434 1.00 9.46 C -ATOM 253 CD1 ILE A 35 18.298 15.206 9.219 1.00 9.85 C -ATOM 254 N PRO A 36 17.664 18.669 5.806 1.00 8.07 N -ATOM 255 CA PRO A 36 18.635 18.861 4.738 1.00 8.78 C -ATOM 256 C PRO A 36 19.925 18.042 4.949 1.00 8.31 C -ATOM 257 O PRO A 36 20.593 17.742 3.945 1.00 9.09 O -ATOM 258 CB PRO A 36 18.945 20.364 4.783 1.00 9.67 C -ATOM 259 CG PRO A 36 18.238 20.937 5.908 1.00 10.15 C -ATOM 260 CD PRO A 36 17.371 19.900 6.596 1.00 9.53 C -ATOM 261 N GLY A 37 20.172 17.730 6.217 1.00 8.48 N -ATOM 262 CA GLY A 37 21.452 16.969 6.513 1.00 9.20 C -ATOM 263 C GLY A 37 21.143 15.478 6.427 1.00 10.41 C -ATOM 264 O GLY A 37 20.138 15.023 5.878 1.00 12.06 O -ATOM 265 N ALA A 38 22.055 14.701 7.032 1.00 9.24 N -ATOM 266 CA ALA A 38 22.019 13.242 7.020 1.00 9.24 C -ATOM 267 C ALA A 38 21.944 12.628 8.396 1.00 9.60 C -ATOM 268 O ALA A 38 21.869 11.387 8.435 1.00 13.65 O -ATOM 269 CB ALA A 38 23.246 12.697 6.275 1.00 10.43 C -ATOM 270 N THR A 39 21.894 13.435 9.436 1.00 8.70 N -ATOM 271 CA THR A 39 21.936 12.911 10.809 1.00 9.46 C -ATOM 272 C THR A 39 20.615 13.191 11.521 1.00 8.32 C -ATOM 273 O THR A 39 20.357 14.317 11.948 1.00 9.89 O -ATOM 274 CB THR A 39 23.131 13.601 11.593 1.00 10.72 C -ATOM 275 OG1 THR A 39 24.284 13.401 10.709 1.00 11.66 O -ATOM 276 CG2 THR A 39 23.340 12.935 12.962 1.00 11.81 C -ATOM 277 N CYS A 40 19.827 12.110 11.642 1.00 7.64 N -ATOM 278 CA CYS A 40 18.504 12.312 12.298 1.00 8.05 C -ATOM 279 C CYS A 40 18.684 12.451 13.784 1.00 7.63 C -ATOM 280 O CYS A 40 19.533 11.718 14.362 1.00 9.64 O -ATOM 281 CB CYS A 40 17.582 11.117 11.996 1.00 7.80 C -ATOM 282 SG CYS A 40 17.199 10.929 10.237 1.00 7.30 S -ATOM 283 N PRO A 41 17.880 13.266 14.426 1.00 8.00 N -ATOM 284 CA PRO A 41 17.924 13.421 15.877 1.00 8.96 C -ATOM 285 C PRO A 41 17.392 12.206 16.594 1.00 9.06 C -ATOM 286 O PRO A 41 16.652 11.368 16.033 1.00 8.82 O -ATOM 287 CB PRO A 41 17.076 14.658 16.145 1.00 10.39 C -ATOM 288 CG PRO A 41 16.098 14.689 14.997 1.00 10.99 C -ATOM 289 CD PRO A 41 16.859 14.150 13.779 1.00 10.49 C -ATOM 290 N GLY A 42 17.728 12.124 17.884 1.00 7.55 N -ATOM 291 CA GLY A 42 17.334 10.956 18.691 1.00 8.00 C -ATOM 292 C GLY A 42 15.875 10.688 18.871 1.00 7.22 C -ATOM 293 O GLY A 42 15.434 9.550 19.166 1.00 8.41 O -ATOM 294 N ASP A 43 15.036 11.747 18.715 1.00 5.54 N -ATOM 295 CA ASP A 43 13.564 11.573 18.836 1.00 5.85 C -ATOM 296 C ASP A 43 12.936 11.227 17.470 1.00 5.87 C -ATOM 297 O ASP A 43 11.720 11.040 17.428 1.00 7.29 O -ATOM 298 CB ASP A 43 12.933 12.737 19.580 1.00 6.72 C -ATOM 299 CG ASP A 43 13.140 14.094 18.958 1.00 8.59 C -ATOM 300 OD1 ASP A 43 14.109 14.303 18.212 1.00 9.59 O -ATOM 301 OD2 ASP A 43 12.267 14.963 19.265 1.00 11.45 O -ATOM 302 N TYR A 44 13.725 11.174 16.425 1.00 5.22 N -ATOM 303 CA TYR A 44 13.257 10.745 15.081 1.00 5.56 C -ATOM 304 C TYR A 44 14.275 9.687 14.612 1.00 4.61 C -ATOM 305 O TYR A 44 14.930 9.862 13.568 1.00 6.04 O -ATOM 306 CB TYR A 44 13.200 11.914 14.071 1.00 5.41 C -ATOM 307 CG TYR A 44 12.000 12.819 14.399 1.00 5.34 C -ATOM 308 CD1 TYR A 44 12.119 13.853 15.332 1.00 6.59 C -ATOM 309 CD2 TYR A 44 10.775 12.617 13.762 1.00 5.94 C -ATOM 310 CE1 TYR A 44 11.045 14.675 15.610 1.00 5.97 C -ATOM 311 CE2 TYR A 44 9.676 13.433 14.048 1.00 5.17 C -ATOM 312 CZ TYR A 44 9.802 14.456 14.996 1.00 5.96 C -ATOM 313 OH TYR A 44 8.740 15.265 15.269 1.00 8.60 O -ATOM 314 N ALA A 45 14.342 8.640 15.422 1.00 4.76 N -ATOM 315 CA ALA A 45 15.445 7.667 15.246 1.00 5.89 C -ATOM 316 C ALA A 45 15.171 6.533 14.280 1.00 6.67 C -ATOM 317 O ALA A 45 16.093 5.705 14.039 1.00 7.56 O -ATOM 318 CB ALA A 45 15.680 7.099 16.682 1.00 6.82 C -ATOM 319 N ASN A 46 13.966 6.502 13.739 1.00 5.80 N -ATOM 320 CA ASN A 46 13.512 5.395 12.878 1.00 6.15 C -ATOM 321 C ASN A 46 13.311 5.853 11.455 1.00 6.61 C -ATOM 322 O ASN A 46 13.733 6.929 11.026 1.00 7.18 O -ATOM 323 CB ASN A 46 12.266 4.769 13.501 1.00 7.27 C -ATOM 324 CG ASN A 46 12.538 4.304 14.922 1.00 7.98 C -ATOM 325 OD1 ASN A 46 11.982 4.849 15.886 1.00 11.00 O -ATOM 326 ND2 ASN A 46 13.407 3.298 15.015 1.00 10.32 N -ATOM 327 OXT ASN A 46 12.703 4.973 10.746 1.00 7.86 O -TER 328 ASN A 46 -CONECT 20 282 -CONECT 26 229 -CONECT 116 188 -CONECT 188 116 -CONECT 229 26 -CONECT 282 20 -MASTER 227 0 0 2 2 1 0 6 327 1 6 4 -END diff --git a/jsmol/data/1crn_surf.png b/jsmol/data/1crn_surf.png deleted file mode 100644 index 077f035..0000000 Binary files a/jsmol/data/1crn_surf.png and /dev/null differ diff --git a/jsmol/data/1crn_surf_map.png b/jsmol/data/1crn_surf_map.png deleted file mode 100644 index 6f2aaa9..0000000 Binary files a/jsmol/data/1crn_surf_map.png and /dev/null differ diff --git a/jsmol/data/1crntour.pdb b/jsmol/data/1crntour.pdb deleted file mode 100644 index 267625c..0000000 --- a/jsmol/data/1crntour.pdb +++ /dev/null @@ -1,429 +0,0 @@ -REMARK #jmolscript:ribbon 0.7;color ribbon structure; -REMARK #jmolscript:set visualrange 8;select backbone;spacefill off;wireframe 0.05;select *; -REMARK #jmolscript:set navigationMode on;navigate trace (*); -HEADER PLANT SEED PROTEIN 30-APR-81 1CRN 1CRND 1 -COMPND CRAMBIN 1CRN 4 -SOURCE ABYSSINIAN CABBAGE (CRAMBE ABYSSINICA) SEED 1CRN 5 -AUTHOR W.A.HENDRICKSON,M.M.TEETER 1CRN 6 -REVDAT 5 16-APR-87 1CRND 1 HEADER 1CRND 2 -REVDAT 4 04-MAR-85 1CRNC 1 REMARK 1CRNC 1 -REVDAT 3 30-SEP-83 1CRNB 1 REVDAT 1CRNB 1 -REVDAT 2 03-DEC-81 1CRNA 1 SHEET 1CRNB 2 -REVDAT 1 28-JUL-81 1CRN 0 1CRNB 3 -REMARK 1 1CRN 7 -REMARK 1 REFERENCE 1 1CRNC 2 -REMARK 1 AUTH M.M.TEETER 1CRNC 3 -REMARK 1 TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC 1CRNC 4 -REMARK 1 TITL 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN 1CRNC 5 -REMARK 1 TITL 3 CRYSTALS OF CRAMBIN 1CRNC 6 -REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 81 6014 1984 1CRNC 7 -REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 1CRNC 8 -REMARK 1 REFERENCE 2 1CRNC 9 -REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER 1CRN 9 -REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN 1CRN 10 -REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING 1CRN 11 -REMARK 1 TITL 3 OF SULPHUR 1CRN 12 -REMARK 1 REF NATURE V. 290 107 1981 1CRN 13 -REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1CRN 14 -REMARK 1 REFERENCE 3 1CRNC 10 -REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON 1CRN 16 -REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN 1CRN 17 -REMARK 1 TITL 2 CRAMBIN 1CRN 18 -REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 1CRN 19 -REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1CRN 20 -REMARK 2 1CRN 21 -REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 1CRN 22 -REMARK 3 1CRN 23 -REMARK 3 REFINEMENT. RESTRAINED LEAST SQUARES (HENDRICKSON,W.A., 1CRN 24 -REMARK 3 KONNERT,J.H. COMPUTING IN CRYSTALLOGRAPHY, EDS.DIAMOND,R., 1CRN 25 -REMARK 3 RAMASESHAN,S.,VENKATESAN,K. (1980)). 1CRN 26 -REMARK 4 1CRN 27 -REMARK 4 CONFORMATIONAL HETEROGENEITY EXISTS AT ILE 7 AND ILE 25 1CRN 28 -REMARK 4 WHERE CD1 ATOMS TAKE EITHER OF TWO STAGGERED POSSIBILITIES. 1CRN 29 -REMARK 4 COMPOSITIONAL HETEROGENEITY ALSO EXISTS AT POSITIONS 22 AND 1CRN 30 -REMARK 4 25. REFINEMENT PARAMETERS SUGGEST THAT RESIDUE 22 IS ABOUT 1CRN 31 -REMARK 4 60/40 PRO/SER AND THAT RESIDUE 25 IS ABOUT 60/40 ILE/LEU. 1CRN 32 -REMARK 4 THE HETEROGENEITY AT RESIDUE 22 APPARENTLY CAUSES A 1CRN 33 -REMARK 4 DISORDER IN TYR 29 - THE REFINED POSITION OF ITS OH ATOM 1CRN 34 -REMARK 4 MAKES AN IMPOSSIBLY SHORT CONTACT OF 2.6 ANGSTROMS WITH 1CRN 35 -REMARK 4 ATOM CD OF PRO 22 ON A SCREW-RELATED MOLECULE. THE 1CRN 36 -REMARK 4 DEPOSITED COORDINATES ARE ONLY FOR THE MAJOR CONTRIBUTOR AT 1CRN 37 -REMARK 4 EACH SITE (PRO 22 AND ILE 25). DEPOSITION OF THE MODEL OF 1CRN 38 -REMARK 4 DISORDER AND SOLVENT STRUCTURE IS DEFERRED UNTIL HIGHER 1CRN 39 -REMARK 4 RESOLUTION REFINEMENT. THE R-FACTOR FOR THE COMPLETE MODEL 1CRN 40 -REMARK 4 INCLUDING HETEROGENEITY AND SOLVENT IS 0.114 ISOTROPIC AND 1CRN 41 -REMARK 4 0.104 ANISOTROPIC AGAINST ALL DATA IN THE 10.0 TO 1.5 1CRN 42 -REMARK 4 ANGSTROM SHELL. 1CRN 43 -REMARK 5 1CRN 44 -REMARK 5 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED 1CRN 45 -REMARK 5 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS 1CRN 46 -REMARK 5 THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE 1CRN 47 -REMARK 5 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL 1CRN 48 -REMARK 5 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES 1CRN 49 -REMARK 5 WHEN MAKING USE OF THE SPECIFICATIONS. 1CRN 50 -REMARK 6 1CRNA 1 -REMARK 6 CORRECTION. CORRECT RESIDUE NUMBER ON STRAND 1 OF SHEET S1. 1CRNA 2 -REMARK 6 03-DEC-81. 1CRNA 3 -REMARK 7 1CRNB 4 -REMARK 7 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 1CRNB 5 -REMARK 8 1CRNC 11 -REMARK 8 CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND 1CRNC 12 -REMARK 8 RENUMBER THE OTHERS. 04-MAR-85. 1CRNC 13 -REMARK 9 1CRND 3 -REMARK 9 CORRECTION. CHANGE DEPOSITION DATE FROM 31-APR-81 TO 1CRND 4 -REMARK 9 30-APR-81. 16-APR-87. 1CRND 5 -SEQRES 1 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE 1CRN 51 -SEQRES 2 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS 1CRN 52 -SEQRES 3 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR 1CRN 53 -SEQRES 4 46 CYS PRO GLY ASP TYR ALA ASN 1CRN 54 -HELIX 1 H1 ILE 7 PRO 19 1 3/10 CONFORMATION RES 17,19 1CRN 55 -HELIX 2 H2 GLU 23 THR 30 1 DISTORTED 3/10 AT RES 30 1CRN 56 -SHEET 1 S1 2 THR 1 CYS 4 0 1CRNA 4 -SHEET 2 S1 2 CYS 32 ILE 35 -1 1CRN 58 -TURN 1 T1 PRO 41 TYR 44 1CRN 59 -SSBOND 1 CYS 3 CYS 40 1CRN 60 -SSBOND 2 CYS 4 CYS 32 1CRN 61 -SSBOND 3 CYS 16 CYS 26 1CRN 62 -CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 21 2 1CRN 63 -ORIGX1 1.000000 0.000000 0.000000 0.00000 1CRN 64 -ORIGX2 0.000000 1.000000 0.000000 0.00000 1CRN 65 -ORIGX3 0.000000 0.000000 1.000000 0.00000 1CRN 66 -SCALE1 .024414 0.000000 -.000328 0.00000 1CRN 67 -SCALE2 0.000000 .053619 0.000000 0.00000 1CRN 68 -SCALE3 0.000000 0.000000 .044409 0.00000 1CRN 69 -ATOM 1 N THR 1 17.047 14.099 3.625 1.00 13.79 1CRN 70 -ATOM 2 CA THR 1 16.967 12.784 4.338 1.00 10.80 1CRN 71 -ATOM 3 C THR 1 15.685 12.755 5.133 1.00 9.19 1CRN 72 -ATOM 4 O THR 1 15.268 13.825 5.594 1.00 9.85 1CRN 73 -ATOM 5 CB THR 1 18.170 12.703 5.337 1.00 13.02 1CRN 74 -ATOM 6 OG1 THR 1 19.334 12.829 4.463 1.00 15.06 1CRN 75 -ATOM 7 CG2 THR 1 18.150 11.546 6.304 1.00 14.23 1CRN 76 -ATOM 8 N THR 2 15.115 11.555 5.265 1.00 7.81 1CRN 77 -ATOM 9 CA THR 2 13.856 11.469 6.066 1.00 8.31 1CRN 78 -ATOM 10 C THR 2 14.164 10.785 7.379 1.00 5.80 1CRN 79 -ATOM 11 O THR 2 14.993 9.862 7.443 1.00 6.94 1CRN 80 -ATOM 12 CB THR 2 12.732 10.711 5.261 1.00 10.32 1CRN 81 -ATOM 13 OG1 THR 2 13.308 9.439 4.926 1.00 12.81 1CRN 82 -ATOM 14 CG2 THR 2 12.484 11.442 3.895 1.00 11.90 1CRN 83 -ATOM 15 N CYS 3 13.488 11.241 8.417 1.00 5.24 1CRN 84 -ATOM 16 CA CYS 3 13.660 10.707 9.787 1.00 5.39 1CRN 85 -ATOM 17 C CYS 3 12.269 10.431 10.323 1.00 4.45 1CRN 86 -ATOM 18 O CYS 3 11.393 11.308 10.185 1.00 6.54 1CRN 87 -ATOM 19 CB CYS 3 14.368 11.748 10.691 1.00 5.99 1CRN 88 -ATOM 20 SG CYS 3 15.885 12.426 10.016 1.00 7.01 1CRN 89 -ATOM 21 N CYS 4 12.019 9.272 10.928 1.00 3.90 1CRN 90 -ATOM 22 CA CYS 4 10.646 8.991 11.408 1.00 4.24 1CRN 91 -ATOM 23 C CYS 4 10.654 8.793 12.919 1.00 3.72 1CRN 92 -ATOM 24 O CYS 4 11.659 8.296 13.491 1.00 5.30 1CRN 93 -ATOM 25 CB CYS 4 10.057 7.752 10.682 1.00 4.41 1CRN 94 -ATOM 26 SG CYS 4 9.837 8.018 8.904 1.00 4.72 1CRN 95 -ATOM 27 N PRO 5 9.561 9.108 13.563 1.00 3.96 1CRN 96 -ATOM 28 CA PRO 5 9.448 9.034 15.012 1.00 4.25 1CRN 97 -ATOM 29 C PRO 5 9.288 7.670 15.606 1.00 4.96 1CRN 98 -ATOM 30 O PRO 5 9.490 7.519 16.819 1.00 7.44 1CRN 99 -ATOM 31 CB PRO 5 8.230 9.957 15.345 1.00 5.11 1CRN 100 -ATOM 32 CG PRO 5 7.338 9.786 14.114 1.00 5.24 1CRN 101 -ATOM 33 CD PRO 5 8.366 9.804 12.958 1.00 5.20 1CRN 102 -ATOM 34 N SER 6 8.875 6.686 14.796 1.00 4.83 1CRN 103 -ATOM 35 CA SER 6 8.673 5.314 15.279 1.00 4.45 1CRN 104 -ATOM 36 C SER 6 8.753 4.376 14.083 1.00 4.99 1CRN 105 -ATOM 37 O SER 6 8.726 4.858 12.923 1.00 4.61 1CRN 106 -ATOM 38 CB SER 6 7.340 5.121 15.996 1.00 5.05 1CRN 107 -ATOM 39 OG SER 6 6.274 5.220 15.031 1.00 6.39 1CRN 108 -ATOM 40 N ILE 7 8.881 3.075 14.358 1.00 4.94 1CRN 109 -ATOM 41 CA ILE 7 8.912 2.083 13.258 1.00 6.33 1CRN 110 -ATOM 42 C ILE 7 7.581 2.090 12.506 1.00 5.32 1CRN 111 -ATOM 43 O ILE 7 7.670 2.031 11.245 1.00 6.85 1CRN 112 -ATOM 44 CB ILE 7 9.207 .677 13.924 1.00 8.43 1CRN 113 -ATOM 45 CG1 ILE 7 10.714 .702 14.312 1.00 9.78 1CRN 114 -ATOM 46 CG2 ILE 7 8.811 -.477 12.969 1.00 11.70 1CRN 115 -ATOM 47 CD1 ILE 7 11.185 -.516 15.142 1.00 9.92 1CRN 116 -ATOM 48 N VAL 8 6.458 2.162 13.159 1.00 5.02 1CRN 117 -ATOM 49 CA VAL 8 5.145 2.209 12.453 1.00 6.93 1CRN 118 -ATOM 50 C VAL 8 5.115 3.379 11.461 1.00 5.39 1CRN 119 -ATOM 51 O VAL 8 4.664 3.268 10.343 1.00 6.30 1CRN 120 -ATOM 52 CB VAL 8 3.995 2.354 13.478 1.00 9.64 1CRN 121 -ATOM 53 CG1 VAL 8 2.716 2.891 12.869 1.00 13.85 1CRN 122 -ATOM 54 CG2 VAL 8 3.758 1.032 14.208 1.00 11.97 1CRN 123 -ATOM 55 N ALA 9 5.606 4.546 11.941 1.00 3.73 1CRN 124 -ATOM 56 CA ALA 9 5.598 5.767 11.082 1.00 3.56 1CRN 125 -ATOM 57 C ALA 9 6.441 5.527 9.850 1.00 4.13 1CRN 126 -ATOM 58 O ALA 9 6.052 5.933 8.744 1.00 4.36 1CRN 127 -ATOM 59 CB ALA 9 6.022 6.977 11.891 1.00 4.80 1CRN 128 -ATOM 60 N ARG 10 7.647 4.909 10.005 1.00 3.73 1CRN 129 -ATOM 61 CA ARG 10 8.496 4.609 8.837 1.00 3.38 1CRN 130 -ATOM 62 C ARG 10 7.798 3.609 7.876 1.00 3.47 1CRN 131 -ATOM 63 O ARG 10 7.878 3.778 6.651 1.00 4.67 1CRN 132 -ATOM 64 CB ARG 10 9.847 4.020 9.305 1.00 3.95 1CRN 133 -ATOM 65 CG ARG 10 10.752 3.607 8.149 1.00 4.55 1CRN 134 -ATOM 66 CD ARG 10 11.226 4.699 7.244 1.00 5.89 1CRN 135 -ATOM 67 NE ARG 10 12.143 5.571 8.035 1.00 6.20 1CRN 136 -ATOM 68 CZ ARG 10 12.758 6.609 7.443 1.00 7.52 1CRN 137 -ATOM 69 NH1 ARG 10 12.539 6.932 6.158 1.00 10.68 1CRN 138 -ATOM 70 NH2 ARG 10 13.601 7.322 8.202 1.00 9.48 1CRN 139 -ATOM 71 N SER 11 7.186 2.582 8.445 1.00 5.19 1CRN 140 -ATOM 72 CA SER 11 6.500 1.584 7.565 1.00 4.60 1CRN 141 -ATOM 73 C SER 11 5.382 2.313 6.773 1.00 4.84 1CRN 142 -ATOM 74 O SER 11 5.213 2.016 5.557 1.00 5.84 1CRN 143 -ATOM 75 CB SER 11 5.908 .462 8.400 1.00 5.91 1CRN 144 -ATOM 76 OG SER 11 6.990 -.272 9.012 1.00 8.38 1CRN 145 -ATOM 77 N ASN 12 4.648 3.182 7.446 1.00 3.54 1CRN 146 -ATOM 78 CA ASN 12 3.545 3.935 6.751 1.00 4.57 1CRN 147 -ATOM 79 C ASN 12 4.107 4.851 5.691 1.00 4.14 1CRN 148 -ATOM 80 O ASN 12 3.536 5.001 4.617 1.00 5.52 1CRN 149 -ATOM 81 CB ASN 12 2.663 4.677 7.748 1.00 6.42 1CRN 150 -ATOM 82 CG ASN 12 1.802 3.735 8.610 1.00 8.25 1CRN 151 -ATOM 83 OD1 ASN 12 1.567 2.613 8.165 1.00 12.72 1CRN 152 -ATOM 84 ND2 ASN 12 1.394 4.252 9.767 1.00 9.92 1CRN 153 -ATOM 85 N PHE 13 5.259 5.498 6.005 1.00 3.43 1CRN 154 -ATOM 86 CA PHE 13 5.929 6.358 5.055 1.00 3.49 1CRN 155 -ATOM 87 C PHE 13 6.304 5.578 3.799 1.00 3.40 1CRN 156 -ATOM 88 O PHE 13 6.136 6.072 2.653 1.00 4.07 1CRN 157 -ATOM 89 CB PHE 13 7.183 6.994 5.754 1.00 5.48 1CRN 158 -ATOM 90 CG PHE 13 7.884 8.006 4.883 1.00 5.57 1CRN 159 -ATOM 91 CD1 PHE 13 8.906 7.586 4.027 1.00 6.99 1CRN 160 -ATOM 92 CD2 PHE 13 7.532 9.373 4.983 1.00 6.52 1CRN 161 -ATOM 93 CE1 PHE 13 9.560 8.539 3.194 1.00 8.20 1CRN 162 -ATOM 94 CE2 PHE 13 8.176 10.281 4.145 1.00 6.34 1CRN 163 -ATOM 95 CZ PHE 13 9.141 9.845 3.292 1.00 6.84 1CRN 164 -ATOM 96 N ASN 14 6.900 4.390 3.989 1.00 3.64 1CRN 165 -ATOM 97 CA ASN 14 7.331 3.607 2.791 1.00 4.31 1CRN 166 -ATOM 98 C ASN 14 6.116 3.210 1.915 1.00 3.98 1CRN 167 -ATOM 99 O ASN 14 6.240 3.144 .684 1.00 6.22 1CRN 168 -ATOM 100 CB ASN 14 8.145 2.404 3.240 1.00 5.81 1CRN 169 -ATOM 101 CG ASN 14 9.555 2.856 3.730 1.00 6.82 1CRN 170 -ATOM 102 OD1 ASN 14 10.013 3.895 3.323 1.00 9.43 1CRN 171 -ATOM 103 ND2 ASN 14 10.120 1.956 4.539 1.00 8.21 1CRN 172 -ATOM 104 N VAL 15 4.993 2.927 2.571 1.00 3.76 1CRN 173 -ATOM 105 CA VAL 15 3.782 2.599 1.742 1.00 3.98 1CRN 174 -ATOM 106 C VAL 15 3.296 3.871 1.004 1.00 3.80 1CRN 175 -ATOM 107 O VAL 15 2.947 3.817 -.189 1.00 4.85 1CRN 176 -ATOM 108 CB VAL 15 2.698 1.953 2.608 1.00 4.71 1CRN 177 -ATOM 109 CG1 VAL 15 1.384 1.826 1.806 1.00 6.67 1CRN 178 -ATOM 110 CG2 VAL 15 3.174 .533 3.005 1.00 6.26 1CRN 179 -ATOM 111 N CYS 16 3.321 4.987 1.720 1.00 3.79 1CRN 180 -ATOM 112 CA CYS 16 2.890 6.285 1.126 1.00 3.54 1CRN 181 -ATOM 113 C CYS 16 3.687 6.597 -.111 1.00 3.48 1CRN 182 -ATOM 114 O CYS 16 3.200 7.147 -1.103 1.00 4.63 1CRN 183 -ATOM 115 CB CYS 16 3.039 7.369 2.240 1.00 4.58 1CRN 184 -ATOM 116 SG CYS 16 2.559 9.014 1.649 1.00 5.66 1CRN 185 -ATOM 117 N ARG 17 4.997 6.227 -.100 1.00 3.99 1CRN 186 -ATOM 118 CA ARG 17 5.895 6.489 -1.213 1.00 3.83 1CRN 187 -ATOM 119 C ARG 17 5.738 5.560 -2.409 1.00 3.79 1CRN 188 -ATOM 120 O ARG 17 6.228 5.901 -3.507 1.00 5.39 1CRN 189 -ATOM 121 CB ARG 17 7.370 6.507 -.731 1.00 4.11 1CRN 190 -ATOM 122 CG ARG 17 7.717 7.687 .206 1.00 4.69 1CRN 191 -ATOM 123 CD ARG 17 7.949 8.947 -.615 1.00 5.10 1CRN 192 -ATOM 124 NE ARG 17 9.212 8.856 -1.337 1.00 4.71 1CRN 193 -ATOM 125 CZ ARG 17 9.537 9.533 -2.431 1.00 5.28 1CRN 194 -ATOM 126 NH1 ARG 17 8.659 10.350 -3.032 1.00 6.67 1CRN 195 -ATOM 127 NH2 ARG 17 10.793 9.491 -2.899 1.00 6.41 1CRN 196 -ATOM 128 N LEU 18 5.051 4.411 -2.204 1.00 4.70 1CRN 197 -ATOM 129 CA LEU 18 4.933 3.431 -3.326 1.00 5.46 1CRN 198 -ATOM 130 C LEU 18 4.397 4.014 -4.620 1.00 5.13 1CRN 199 -ATOM 131 O LEU 18 4.988 3.755 -5.687 1.00 5.55 1CRN 200 -ATOM 132 CB LEU 18 4.196 2.184 -2.863 1.00 6.47 1CRN 201 -ATOM 133 CG LEU 18 4.960 1.178 -1.991 1.00 7.43 1CRN 202 -ATOM 134 CD1 LEU 18 3.907 .097 -1.634 1.00 8.70 1CRN 203 -ATOM 135 CD2 LEU 18 6.129 .606 -2.768 1.00 9.39 1CRN 204 -ATOM 136 N PRO 19 3.329 4.795 -4.543 1.00 4.28 1CRN 205 -ATOM 137 CA PRO 19 2.792 5.376 -5.797 1.00 5.38 1CRN 206 -ATOM 138 C PRO 19 3.573 6.540 -6.322 1.00 6.30 1CRN 207 -ATOM 139 O PRO 19 3.260 7.045 -7.422 1.00 9.62 1CRN 208 -ATOM 140 CB PRO 19 1.358 5.766 -5.472 1.00 5.87 1CRN 209 -ATOM 141 CG PRO 19 1.223 5.694 -3.993 1.00 6.47 1CRN 210 -ATOM 142 CD PRO 19 2.421 4.941 -3.408 1.00 6.45 1CRN 211 -ATOM 143 N GLY 20 4.565 7.047 -5.559 1.00 4.94 1CRN 212 -ATOM 144 CA GLY 20 5.366 8.191 -6.018 1.00 5.39 1CRN 213 -ATOM 145 C GLY 20 5.007 9.481 -5.280 1.00 5.03 1CRN 214 -ATOM 146 O GLY 20 5.535 10.510 -5.730 1.00 7.34 1CRN 215 -ATOM 147 N THR 21 4.181 9.438 -4.262 1.00 4.10 1CRN 216 -ATOM 148 CA THR 21 3.767 10.609 -3.513 1.00 3.94 1CRN 217 -ATOM 149 C THR 21 5.017 11.397 -3.042 1.00 3.96 1CRN 218 -ATOM 150 O THR 21 5.947 10.757 -2.523 1.00 5.82 1CRN 219 -ATOM 151 CB THR 21 2.992 10.188 -2.225 1.00 4.13 1CRN 220 -ATOM 152 OG1 THR 21 2.051 9.144 -2.623 1.00 5.45 1CRN 221 -ATOM 153 CG2 THR 21 2.260 11.349 -1.551 1.00 5.41 1CRN 222 -ATOM 154 N PRO 22 4.971 12.703 -3.176 1.00 5.04 1CRN 223 -ATOM 155 CA PRO 22 6.143 13.513 -2.696 1.00 4.69 1CRN 224 -ATOM 156 C PRO 22 6.400 13.233 -1.225 1.00 4.19 1CRN 225 -ATOM 157 O PRO 22 5.485 13.061 -.382 1.00 4.47 1CRN 226 -ATOM 158 CB PRO 22 5.703 14.969 -2.920 1.00 7.12 1CRN 227 -ATOM 159 CG PRO 22 4.676 14.893 -3.996 1.00 7.03 1CRN 228 -ATOM 160 CD PRO 22 3.964 13.567 -3.811 1.00 4.90 1CRN 229 -ATOM 161 N GLU 23 7.728 13.297 -.921 1.00 5.16 1CRN 230 -ATOM 162 CA GLU 23 8.114 13.103 .500 1.00 5.31 1CRN 231 -ATOM 163 C GLU 23 7.427 14.073 1.410 1.00 4.11 1CRN 232 -ATOM 164 O GLU 23 7.036 13.682 2.540 1.00 5.11 1CRN 233 -ATOM 165 CB GLU 23 9.648 13.285 .660 1.00 6.16 1CRN 234 -ATOM 166 CG GLU 23 10.440 12.093 .063 1.00 7.48 1CRN 235 -ATOM 167 CD GLU 23 11.941 12.170 .391 1.00 9.40 1CRN 236 -ATOM 168 OE1 GLU 23 12.416 13.225 .681 1.00 10.40 1CRN 237 -ATOM 169 OE2 GLU 23 12.539 11.070 .292 1.00 13.32 1CRN 238 -ATOM 170 N ALA 24 7.212 15.334 .966 1.00 4.56 1CRN 239 -ATOM 171 CA ALA 24 6.614 16.317 1.913 1.00 4.49 1CRN 240 -ATOM 172 C ALA 24 5.212 15.936 2.350 1.00 4.10 1CRN 241 -ATOM 173 O ALA 24 4.782 16.166 3.495 1.00 5.64 1CRN 242 -ATOM 174 CB ALA 24 6.605 17.695 1.246 1.00 5.80 1CRN 243 -ATOM 175 N ILE 25 4.445 15.318 1.405 1.00 4.37 1CRN 244 -ATOM 176 CA ILE 25 3.074 14.894 1.756 1.00 5.44 1CRN 245 -ATOM 177 C ILE 25 3.085 13.643 2.645 1.00 4.32 1CRN 246 -ATOM 178 O ILE 25 2.315 13.523 3.578 1.00 4.72 1CRN 247 -ATOM 179 CB ILE 25 2.204 14.637 .462 1.00 6.42 1CRN 248 -ATOM 180 CG1 ILE 25 1.815 16.048 -.129 1.00 7.50 1CRN 249 -ATOM 181 CG2 ILE 25 .903 13.864 .811 1.00 7.65 1CRN 250 -ATOM 182 CD1 ILE 25 .756 16.761 .757 1.00 7.80 1CRN 251 -ATOM 183 N CYS 26 4.032 12.764 2.313 1.00 3.92 1CRN 252 -ATOM 184 CA CYS 26 4.180 11.549 3.187 1.00 4.37 1CRN 253 -ATOM 185 C CYS 26 4.632 11.944 4.596 1.00 3.95 1CRN 254 -ATOM 186 O CYS 26 4.227 11.252 5.547 1.00 4.74 1CRN 255 -ATOM 187 CB CYS 26 5.038 10.518 2.539 1.00 4.63 1CRN 256 -ATOM 188 SG CYS 26 4.349 9.794 1.022 1.00 5.61 1CRN 257 -ATOM 189 N ALA 27 5.408 13.012 4.694 1.00 3.89 1CRN 258 -ATOM 190 CA ALA 27 5.879 13.502 6.026 1.00 4.43 1CRN 259 -ATOM 191 C ALA 27 4.696 13.908 6.882 1.00 4.26 1CRN 260 -ATOM 192 O ALA 27 4.528 13.422 8.025 1.00 5.44 1CRN 261 -ATOM 193 CB ALA 27 6.880 14.615 5.830 1.00 5.36 1CRN 262 -ATOM 194 N THR 28 3.827 14.802 6.358 1.00 4.53 1CRN 263 -ATOM 195 CA THR 28 2.691 15.221 7.194 1.00 5.08 1CRN 264 -ATOM 196 C THR 28 1.672 14.132 7.434 1.00 4.62 1CRN 265 -ATOM 197 O THR 28 .947 14.112 8.468 1.00 7.80 1CRN 266 -ATOM 198 CB THR 28 1.986 16.520 6.614 1.00 6.03 1CRN 267 -ATOM 199 OG1 THR 28 1.664 16.221 5.230 1.00 7.19 1CRN 268 -ATOM 200 CG2 THR 28 2.914 17.739 6.700 1.00 7.34 1CRN 269 -ATOM 201 N TYR 29 1.621 13.190 6.511 1.00 5.01 1CRN 270 -ATOM 202 CA TYR 29 .715 12.045 6.657 1.00 6.60 1CRN 271 -ATOM 203 C TYR 29 1.125 11.125 7.815 1.00 4.92 1CRN 272 -ATOM 204 O TYR 29 .286 10.632 8.545 1.00 7.13 1CRN 273 -ATOM 205 CB TYR 29 .755 11.229 5.322 1.00 9.66 1CRN 274 -ATOM 206 CG TYR 29 -.203 10.044 5.354 1.00 11.56 1CRN 275 -ATOM 207 CD1 TYR 29 -1.547 10.337 5.645 1.00 12.85 1CRN 276 -ATOM 208 CD2 TYR 29 .193 8.750 5.100 1.00 14.44 1CRN 277 -ATOM 209 CE1 TYR 29 -2.496 9.329 5.673 1.00 16.61 1CRN 278 -ATOM 210 CE2 TYR 29 -.801 7.705 5.156 1.00 17.11 1CRN 279 -ATOM 211 CZ TYR 29 -2.079 8.031 5.430 1.00 19.99 1CRN 280 -ATOM 212 OH TYR 29 -3.097 7.057 5.458 1.00 28.98 1CRN 281 -ATOM 213 N THR 30 2.470 10.984 7.995 1.00 5.31 1CRN 282 -ATOM 214 CA THR 30 2.986 9.994 8.950 1.00 5.70 1CRN 283 -ATOM 215 C THR 30 3.609 10.505 10.230 1.00 6.28 1CRN 284 -ATOM 216 O THR 30 3.766 9.715 11.186 1.00 8.77 1CRN 285 -ATOM 217 CB THR 30 4.076 9.103 8.225 1.00 6.55 1CRN 286 -ATOM 218 OG1 THR 30 5.125 10.027 7.824 1.00 6.57 1CRN 287 -ATOM 219 CG2 THR 30 3.493 8.324 7.035 1.00 7.29 1CRN 288 -ATOM 220 N GLY 31 3.984 11.764 10.241 1.00 4.99 1CRN 289 -ATOM 221 CA GLY 31 4.769 12.336 11.360 1.00 5.50 1CRN 290 -ATOM 222 C GLY 31 6.255 12.243 11.106 1.00 4.19 1CRN 291 -ATOM 223 O GLY 31 7.037 12.750 11.954 1.00 6.12 1CRN 292 -ATOM 224 N CYS 32 6.710 11.631 9.992 1.00 4.30 1CRN 293 -ATOM 225 CA CYS 32 8.140 11.694 9.635 1.00 4.89 1CRN 294 -ATOM 226 C CYS 32 8.500 13.141 9.206 1.00 5.50 1CRN 295 -ATOM 227 O CYS 32 7.581 13.949 8.944 1.00 5.82 1CRN 296 -ATOM 228 CB CYS 32 8.504 10.686 8.530 1.00 4.66 1CRN 297 -ATOM 229 SG CYS 32 8.048 8.987 8.881 1.00 5.33 1CRN 298 -ATOM 230 N ILE 33 9.793 13.410 9.173 1.00 6.02 1CRN 299 -ATOM 231 CA ILE 33 10.280 14.760 8.823 1.00 5.24 1CRN 300 -ATOM 232 C ILE 33 11.346 14.658 7.743 1.00 5.16 1CRN 301 -ATOM 233 O ILE 33 11.971 13.583 7.552 1.00 7.19 1CRN 302 -ATOM 234 CB ILE 33 10.790 15.535 10.085 1.00 5.49 1CRN 303 -ATOM 235 CG1 ILE 33 12.059 14.803 10.671 1.00 6.85 1CRN 304 -ATOM 236 CG2 ILE 33 9.684 15.686 11.138 1.00 6.45 1CRN 305 -ATOM 237 CD1 ILE 33 12.733 15.676 11.781 1.00 8.94 1CRN 306 -ATOM 238 N ILE 34 11.490 15.773 7.038 1.00 5.52 1CRN 307 -ATOM 239 CA ILE 34 12.552 15.877 6.036 1.00 6.82 1CRN 308 -ATOM 240 C ILE 34 13.590 16.917 6.560 1.00 6.92 1CRN 309 -ATOM 241 O ILE 34 13.168 18.006 6.945 1.00 9.22 1CRN 310 -ATOM 242 CB ILE 34 11.987 16.360 4.681 1.00 8.11 1CRN 311 -ATOM 243 CG1 ILE 34 10.914 15.338 4.163 1.00 9.59 1CRN 312 -ATOM 244 CG2 ILE 34 13.131 16.517 3.629 1.00 9.73 1CRN 313 -ATOM 245 CD1 ILE 34 10.151 16.024 2.938 1.00 13.41 1CRN 314 -ATOM 246 N ILE 35 14.856 16.493 6.536 1.00 7.06 1CRN 315 -ATOM 247 CA ILE 35 15.930 17.454 6.941 1.00 7.52 1CRN 316 -ATOM 248 C ILE 35 16.913 17.550 5.819 1.00 6.63 1CRN 317 -ATOM 249 O ILE 35 17.097 16.660 4.970 1.00 7.90 1CRN 318 -ATOM 250 CB ILE 35 16.622 16.995 8.285 1.00 8.07 1CRN 319 -ATOM 251 CG1 ILE 35 17.360 15.651 8.067 1.00 9.41 1CRN 320 -ATOM 252 CG2 ILE 35 15.592 16.974 9.434 1.00 9.46 1CRN 321 -ATOM 253 CD1 ILE 35 18.298 15.206 9.219 1.00 9.85 1CRN 322 -ATOM 254 N PRO 36 17.664 18.669 5.806 1.00 8.07 1CRN 323 -ATOM 255 CA PRO 36 18.635 18.861 4.738 1.00 8.78 1CRN 324 -ATOM 256 C PRO 36 19.925 18.042 4.949 1.00 8.31 1CRN 325 -ATOM 257 O PRO 36 20.593 17.742 3.945 1.00 9.09 1CRN 326 -ATOM 258 CB PRO 36 18.945 20.364 4.783 1.00 9.67 1CRN 327 -ATOM 259 CG PRO 36 18.238 20.937 5.908 1.00 10.15 1CRN 328 -ATOM 260 CD PRO 36 17.371 19.900 6.596 1.00 9.53 1CRN 329 -ATOM 261 N GLY 37 20.172 17.730 6.217 1.00 8.48 1CRN 330 -ATOM 262 CA GLY 37 21.452 16.969 6.513 1.00 9.20 1CRN 331 -ATOM 263 C GLY 37 21.143 15.478 6.427 1.00 10.41 1CRN 332 -ATOM 264 O GLY 37 20.138 15.023 5.878 1.00 12.06 1CRN 333 -ATOM 265 N ALA 38 22.055 14.701 7.032 1.00 9.24 1CRN 334 -ATOM 266 CA ALA 38 22.019 13.242 7.020 1.00 9.24 1CRN 335 -ATOM 267 C ALA 38 21.944 12.628 8.396 1.00 9.60 1CRN 336 -ATOM 268 O ALA 38 21.869 11.387 8.435 1.00 13.65 1CRN 337 -ATOM 269 CB ALA 38 23.246 12.697 6.275 1.00 10.43 1CRN 338 -ATOM 270 N THR 39 21.894 13.435 9.436 1.00 8.70 1CRN 339 -ATOM 271 CA THR 39 21.936 12.911 10.809 1.00 9.46 1CRN 340 -ATOM 272 C THR 39 20.615 13.191 11.521 1.00 8.32 1CRN 341 -ATOM 273 O THR 39 20.357 14.317 11.948 1.00 9.89 1CRN 342 -ATOM 274 CB THR 39 23.131 13.601 11.593 1.00 10.72 1CRN 343 -ATOM 275 OG1 THR 39 24.284 13.401 10.709 1.00 11.66 1CRN 344 -ATOM 276 CG2 THR 39 23.340 12.935 12.962 1.00 11.81 1CRN 345 -ATOM 277 N CYS 40 19.827 12.110 11.642 1.00 7.64 1CRN 346 -ATOM 278 CA CYS 40 18.504 12.312 12.298 1.00 8.05 1CRN 347 -ATOM 279 C CYS 40 18.684 12.451 13.784 1.00 7.63 1CRN 348 -ATOM 280 O CYS 40 19.533 11.718 14.362 1.00 9.64 1CRN 349 -ATOM 281 CB CYS 40 17.582 11.117 11.996 1.00 7.80 1CRN 350 -ATOM 282 SG CYS 40 17.199 10.929 10.237 1.00 7.30 1CRN 351 -ATOM 283 N PRO 41 17.880 13.266 14.426 1.00 8.00 1CRN 352 -ATOM 284 CA PRO 41 17.924 13.421 15.877 1.00 8.96 1CRN 353 -ATOM 285 C PRO 41 17.392 12.206 16.594 1.00 9.06 1CRN 354 -ATOM 286 O PRO 41 16.652 11.368 16.033 1.00 8.82 1CRN 355 -ATOM 287 CB PRO 41 17.076 14.658 16.145 1.00 10.39 1CRN 356 -ATOM 288 CG PRO 41 16.098 14.689 14.997 1.00 10.99 1CRN 357 -ATOM 289 CD PRO 41 16.859 14.150 13.779 1.00 10.49 1CRN 358 -ATOM 290 N GLY 42 17.728 12.124 17.884 1.00 7.55 1CRN 359 -ATOM 291 CA GLY 42 17.334 10.956 18.691 1.00 8.00 1CRN 360 -ATOM 292 C GLY 42 15.875 10.688 18.871 1.00 7.22 1CRN 361 -ATOM 293 O GLY 42 15.434 9.550 19.166 1.00 8.41 1CRN 362 -ATOM 294 N ASP 43 15.036 11.747 18.715 1.00 5.54 1CRN 363 -ATOM 295 CA ASP 43 13.564 11.573 18.836 1.00 5.85 1CRN 364 -ATOM 296 C ASP 43 12.936 11.227 17.470 1.00 5.87 1CRN 365 -ATOM 297 O ASP 43 11.720 11.040 17.428 1.00 7.29 1CRN 366 -ATOM 298 CB ASP 43 12.933 12.737 19.580 1.00 6.72 1CRN 367 -ATOM 299 CG ASP 43 13.140 14.094 18.958 1.00 8.59 1CRN 368 -ATOM 300 OD1 ASP 43 14.109 14.303 18.212 1.00 9.59 1CRN 369 -ATOM 301 OD2 ASP 43 12.267 14.963 19.265 1.00 11.45 1CRN 370 -ATOM 302 N TYR 44 13.725 11.174 16.425 1.00 5.22 1CRN 371 -ATOM 303 CA TYR 44 13.257 10.745 15.081 1.00 5.56 1CRN 372 -ATOM 304 C TYR 44 14.275 9.687 14.612 1.00 4.61 1CRN 373 -ATOM 305 O TYR 44 14.930 9.862 13.568 1.00 6.04 1CRN 374 -ATOM 306 CB TYR 44 13.200 11.914 14.071 1.00 5.41 1CRN 375 -ATOM 307 CG TYR 44 12.000 12.819 14.399 1.00 5.34 1CRN 376 -ATOM 308 CD1 TYR 44 12.119 13.853 15.332 1.00 6.59 1CRN 377 -ATOM 309 CD2 TYR 44 10.775 12.617 13.762 1.00 5.94 1CRN 378 -ATOM 310 CE1 TYR 44 11.045 14.675 15.610 1.00 5.97 1CRN 379 -ATOM 311 CE2 TYR 44 9.676 13.433 14.048 1.00 5.17 1CRN 380 -ATOM 312 CZ TYR 44 9.802 14.456 14.996 1.00 5.96 1CRN 381 -ATOM 313 OH TYR 44 8.740 15.265 15.269 1.00 8.60 1CRN 382 -ATOM 314 N ALA 45 14.342 8.640 15.422 1.00 4.76 1CRN 383 -ATOM 315 CA ALA 45 15.445 7.667 15.246 1.00 5.89 1CRN 384 -ATOM 316 C ALA 45 15.171 6.533 14.280 1.00 6.67 1CRN 385 -ATOM 317 O ALA 45 16.093 5.705 14.039 1.00 7.56 1CRN 386 -ATOM 318 CB ALA 45 15.680 7.099 16.682 1.00 6.82 1CRN 387 -ATOM 319 N ASN 46 13.966 6.502 13.739 1.00 5.80 1CRN 388 -ATOM 320 CA ASN 46 13.512 5.395 12.878 1.00 6.15 1CRN 389 -ATOM 321 C ASN 46 13.311 5.853 11.455 1.00 6.61 1CRN 390 -ATOM 322 O ASN 46 13.733 6.929 11.026 1.00 7.18 1CRN 391 -ATOM 323 CB ASN 46 12.266 4.769 13.501 1.00 7.27 1CRN 392 -ATOM 324 CG ASN 46 12.538 4.304 14.922 1.00 7.98 1CRN 393 -ATOM 325 OD1 ASN 46 11.982 4.849 15.886 1.00 11.00 1CRN 394 -ATOM 326 ND2 ASN 46 13.407 3.298 15.015 1.00 10.32 1CRN 395 -ATOM 327 OXT ASN 46 12.703 4.973 10.746 1.00 7.86 1CRN 396 -TER 328 ASN 46 1CRN 397 -CONECT 20 19 282 1CRN 398 -CONECT 26 25 229 1CRN 399 -CONECT 116 115 188 1CRN 400 -CONECT 188 116 187 1CRN 401 -CONECT 229 26 228 1CRN 402 -CONECT 282 20 281 1CRN 403 -MASTER 62 0 0 2 2 1 0 6 327 1 6 4 1CRND 6 -END 1CRN 405 diff --git a/jsmol/data/1ehz.pdb.dssr b/jsmol/data/1ehz.pdb.dssr deleted file mode 100644 index 0465256..0000000 --- a/jsmol/data/1ehz.pdb.dssr +++ /dev/null @@ -1,3608 +0,0 @@ -HEADER RNA 23-FEB-00 1EHZ -TITLE THE CRYSTAL STRUCTURE OF YEAST PHENYLALANINE TRNA AT 1.93 A RESOLUTION -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: TRANSFER RNA (PHE); -COMPND 3 CHAIN: A -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; -SOURCE 3 ORGANISM_COMMON: YEAST; -SOURCE 4 ORGANISM_TAXID: 4932; -SOURCE 5 OTHER_DETAILS: ABUNDANT FORM, PURIFIED FROM THE NATURAL MIXTURE BY -SOURCE 6 ELECTROPHORESIS -KEYWDS TRNA, YEAST, PHENYLALANINE, RNA -EXPDTA X-RAY DIFFRACTION -AUTHOR H.SHI,P.B.MOORE -REVDAT 6 21-DEC-11 1EHZ 1 SOURCE -REVDAT 5 13-JUL-11 1EHZ 1 VERSN -REVDAT 4 24-FEB-09 1EHZ 1 VERSN -REVDAT 3 25-APR-06 1EHZ 1 HETATM JRNL REMARK -REVDAT 2 22-NOV-00 1EHZ 1 LINK CONECT MASTER -REVDAT 1 02-OCT-00 1EHZ 0 -JRNL AUTH H.SHI,P.B.MOORE -JRNL TITL THE CRYSTAL STRUCTURE OF YEAST PHENYLALANINE TRNA AT 1.93 A -JRNL TITL 2 RESOLUTION: A CLASSIC STRUCTURE REVISITED -JRNL REF RNA V. 6 1091 2000 -JRNL REFN ISSN 1355-8382 -JRNL PMID 10943889 -JRNL DOI 10.1017/S1355838200000364 -REMARK 2 -REMARK 2 RESOLUTION. 1.93 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : CNS -REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- -REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU, -REMARK 3 : READ,RICE,SIMONSON,WARREN -REMARK 3 -REMARK 3 REFINEMENT TARGET : PARKINSON ET AL. -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.93 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.00 -REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 -REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL -REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL -REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 88.9 -REMARK 3 NUMBER OF REFLECTIONS : 15371 -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT -REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM -REMARK 3 R VALUE (WORKING SET) : 0.233 -REMARK 3 FREE R VALUE : 0.253 -REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000 -REMARK 3 FREE R VALUE TEST SET COUNT : 1525 -REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL -REMARK 3 -REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. -REMARK 3 TOTAL NUMBER OF BINS USED : NULL -REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL -REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL -REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL -REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL -REMARK 3 BIN R VALUE (WORKING SET) : NULL -REMARK 3 BIN FREE R VALUE : NULL -REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL -REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 0 -REMARK 3 NUCLEIC ACID ATOMS : 1652 -REMARK 3 HETEROGEN ATOMS : 9 -REMARK 3 SOLVENT ATOMS : 160 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : 47.90 -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : -0.18600 -REMARK 3 B22 (A**2) : -2.15700 -REMARK 3 B33 (A**2) : 2.34300 -REMARK 3 B12 (A**2) : 0.00000 -REMARK 3 B13 (A**2) : -1.14700 -REMARK 3 B23 (A**2) : 0.00000 -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL -REMARK 3 -REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM C-V SIGMAA (A) : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 BOND LENGTHS (A) : 0.012 -REMARK 3 BOND ANGLES (DEGREES) : 1.60 -REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL -REMARK 3 IMPROPER ANGLES (DEGREES) : NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL MODEL : NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 BULK SOLVENT MODELING. -REMARK 3 METHOD USED : NULL -REMARK 3 KSOL : NULL -REMARK 3 BSOL : NULL -REMARK 3 -REMARK 3 NCS MODEL : NULL -REMARK 3 -REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT -REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL -REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 PARAMETER FILE 1 : NULL -REMARK 3 TOPOLOGY FILE 1 : NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1EHZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY NDB ON 23-FEB-00. -REMARK 100 THE RCSB ID CODE IS RCSB010591. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NULL -REMARK 200 TEMPERATURE (KELVIN) : 80 -REMARK 200 PH : 6.5 -REMARK 200 NUMBER OF CRYSTALS USED : 1 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y -REMARK 200 RADIATION SOURCE : CHESS -REMARK 200 BEAMLINE : A1 -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M -REMARK 200 WAVELENGTH OR RANGE (A) : 0.913 -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : CCD -REMARK 200 DETECTOR MANUFACTURER : NULL -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO -REMARK 200 DATA SCALING SOFTWARE : SCALEPACK -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 19877 -REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800 -REMARK 200 RESOLUTION RANGE LOW (A) : 40.000 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 96.5 -REMARK 200 DATA REDUNDANCY : 14.000 -REMARK 200 R MERGE (I) : 0.05700 -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : 22.4000 -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: CNS -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 46.13 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.28 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: ISOPROPANOL, MGCL2, SPERMINE, -REMARK 280 CACODYLATE, PH 6 TO 7, PH 6.5, VAPOR DIFFUSION, HANGING DROP, -REMARK 280 TEMPERATURE 277K -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X,Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 16.69450 -REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A MONOMER. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION -REMARK 500 G A 1 P G A 1 OP3 -0.084 -REMARK 500 A A 9 C5 A A 9 C6 -0.055 -REMARK 500 C A 60 C4 C A 60 N4 -0.056 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 G A 15 0.06 SIDE CHAIN -REMARK 500 G A 19 0.08 SIDE CHAIN -REMARK 500 U A 50 0.07 SIDE CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 620 -REMARK 620 METAL COORDINATION -REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 510 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 714 O -REMARK 620 2 HOH A 716 O 89.9 -REMARK 620 3 HOH A 715 O 179.8 89.9 -REMARK 620 4 HOH A 712 O 90.1 89.8 90.0 -REMARK 620 5 HOH A 713 O 89.9 90.0 90.0 179.8 -REMARK 620 N 1 2 3 4 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MN A 520 MN -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 717 O -REMARK 620 2 HOH A 718 O 180.0 -REMARK 620 3 HOH A 719 O 90.0 90.0 -REMARK 620 4 HOH A 720 O 90.0 90.0 180.0 -REMARK 620 5 HOH A 721 O 89.9 90.0 90.0 90.0 -REMARK 620 6 G A 1 N7 96.0 84.1 80.4 99.6 168.7 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MN A 530 MN -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 708 O -REMARK 620 2 HOH A 709 O 179.3 -REMARK 620 3 HOH A 710 O 89.5 90.1 -REMARK 620 4 HOH A 711 O 89.9 89.6 90.2 -REMARK 620 5 H2U A 16 O2' 85.1 95.0 160.4 71.0 -REMARK 620 6 G A 19 OP1 92.5 88.1 94.9 174.4 104.1 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 540 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 723 O -REMARK 620 2 HOH A 722 O 90.0 -REMARK 620 3 HOH A 724 O 179.9 89.9 -REMARK 620 4 G A 20 OP1 97.1 165.8 83.0 -REMARK 620 5 A A 21 OP2 78.6 87.7 101.5 81.7 -REMARK 620 N 1 2 3 4 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MN A 550 MN -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 738 O -REMARK 620 2 HOH A 739 O 179.7 -REMARK 620 3 HOH A 740 O 90.1 90.1 -REMARK 620 4 HOH A 741 O 90.0 89.8 179.9 -REMARK 620 5 HOH A 742 O 89.9 89.9 90.2 89.9 -REMARK 620 6 G A 15 N7 92.3 87.9 94.0 85.9 175.3 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 560 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 728 O -REMARK 620 2 HOH A 725 O 89.8 -REMARK 620 3 HOH A 730 O 90.0 89.9 -REMARK 620 4 HOH A 727 O 179.8 90.1 90.0 -REMARK 620 5 HOH A 729 O 90.0 90.3 179.8 89.9 -REMARK 620 6 HOH A 726 O 90.1 179.8 90.1 90.0 89.8 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 570 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 731 O -REMARK 620 2 HOH A 733 O 90.2 -REMARK 620 3 HOH A 734 O 89.9 179.9 -REMARK 620 4 HOH A 736 O 90.0 90.0 90.0 -REMARK 620 5 HOH A 735 O 89.9 90.1 90.0 179.9 -REMARK 620 6 HOH A 732 O 179.9 89.9 90.1 90.1 90.0 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 580 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HOH A 737 O -REMARK 620 2 U A 7 OP1 105.5 -REMARK 620 3 HOH A 611 O 174.7 70.8 -REMARK 620 4 A A 14 OP2 97.3 145.5 87.8 -REMARK 620 N 1 2 3 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 MG A 590 MG -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 A A 38 N7 -REMARK 620 2 A A 38 N6 60.8 -REMARK 620 3 YYG A 37 OP2 132.9 164.8 -REMARK 620 N 1 2 -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 590 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC2 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 530 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC3 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 510 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC4 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 520 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC5 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 540 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC6 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 560 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC7 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 570 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC8 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 580 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC9 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MN A 550 -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 4TNA RELATED DB: PDB -REMARK 900 CONTAINS THE SAME TRNA -REMARK 900 RELATED ID: 1TRA RELATED DB: PDB -REMARK 900 CONTAINS THE SAME TRNA -REMARK 900 RELATED ID: 4TRA RELATED DB: PDB -REMARK 900 CONTAINS THE SAME TRNA -REMARK 900 RELATED ID: 6TNA RELATED DB: PDB -REMARK 900 CONTAINS THE SAME TRNA -DBREF 1EHZ A 1 76 GB M10263 M10263 1 76 -SEQADV 1EHZ 2MG A 10 GB M10263 G 10 TRNA -SEQADV 1EHZ H2U A 16 GB M10263 U 16 TRNA -SEQADV 1EHZ H2U A 17 GB M10263 U 17 TRNA -SEQADV 1EHZ M2G A 26 GB M10263 G 26 TRNA -SEQADV 1EHZ OMC A 32 GB M10263 C 32 TRNA -SEQADV 1EHZ OMG A 34 GB M10263 G 34 TRNA -SEQADV 1EHZ YYG A 37 GB M10263 G 37 TRNA -SEQADV 1EHZ PSU A 39 GB M10263 U 39 TRNA -SEQADV 1EHZ 5MC A 40 GB M10263 C 40 TRNA -SEQADV 1EHZ 7MG A 46 GB M10263 G 46 TRNA -SEQADV 1EHZ 5MC A 49 GB M10263 C 49 TRNA -SEQADV 1EHZ 5MU A 54 GB M10263 U 54 TRNA -SEQADV 1EHZ PSU A 55 GB M10263 U 55 TRNA -SEQADV 1EHZ 1MA A 58 GB M10263 A 58 TRNA -SEQRES 1 A 76 G C G G A U U U A 2MG C U C -SEQRES 2 A 76 A G H2U H2U G G G A G A G C M2G -SEQRES 3 A 76 C C A G A OMC U OMG A A YYG A PSU -SEQRES 4 A 76 5MC U G G A G 7MG U C 5MC U G U -SEQRES 5 A 76 G 5MU PSU C G 1MA U C C A C A G -SEQRES 6 A 76 A A U U C G C A C C A -MODRES 1EHZ 2MG A 10 G 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE -MODRES 1EHZ H2U A 16 U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ H2U A 17 U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ M2G A 26 G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE -MODRES 1EHZ OMC A 32 C O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ OMG A 34 G O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE -MODRES 1EHZ YYG A 37 G -MODRES 1EHZ PSU A 39 U PSEUDOURIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ 5MC A 40 C 5-METHYLCYTIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ 7MG A 46 G -MODRES 1EHZ 5MC A 49 C 5-METHYLCYTIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ 5MU A 54 U 5-METHYLURIDINE 5'-MONOPHOSPHATE -MODRES 1EHZ PSU A 55 U PSEUDOURIDINE-5'-MONOPHOSPHATE -MODRES 1EHZ 1MA A 58 A -HET 2MG A 10 24 -HET H2U A 16 20 -HET H2U A 17 20 -HET M2G A 26 25 -HET OMC A 32 21 -HET OMG A 34 24 -HET YYG A 37 39 -HET PSU A 39 20 -HET 5MC A 40 21 -HET 7MG A 46 24 -HET 5MC A 49 21 -HET 5MU A 54 21 -HET PSU A 55 20 -HET 1MA A 58 23 -HET MG A 590 1 -HET MN A 530 1 -HET MG A 510 1 -HET MN A 520 1 -HET MG A 540 1 -HET MG A 560 1 -HET MG A 570 1 -HET MG A 580 1 -HET MN A 550 1 -HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE -HETNAM H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE -HETNAM M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE -HETNAM OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE -HETNAM OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE -HETNAM YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4, -HETNAM 2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO- -HETNAM 3 YYG BUTYRIC ACID METHYL ESTER -HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE -HETNAM 5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE -HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE -HETNAM 5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE -HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE -HETNAM MG MAGNESIUM ION -HETNAM MN MANGANESE (II) ION -HETSYN YYG MODIFIED GUANOSINE-5'-PHOSPHATE -FORMUL 1 2MG C11 H16 N5 O8 P -FORMUL 1 H2U 2(C9 H15 N2 O9 P) -FORMUL 1 M2G C12 H18 N5 O8 P -FORMUL 1 OMC C10 H16 N3 O8 P -FORMUL 1 OMG C11 H16 N5 O8 P -FORMUL 1 YYG C21 H29 N6 O12 P -FORMUL 1 PSU 2(C9 H13 N2 O9 P) -FORMUL 1 5MC 2(C10 H16 N3 O8 P) -FORMUL 1 7MG C11 H18 N5 O8 P -FORMUL 1 5MU C10 H15 N2 O9 P -FORMUL 1 1MA C11 H16 N5 O7 P -FORMUL 2 MG 6(MG 2+) -FORMUL 3 MN 3(MN 2+) -FORMUL 11 HOH *160(H2 O) -LINK O3' A A 9 P 2MG A 10 1555 1555 1.64 -LINK O3' 2MG A 10 P C A 11 1555 1555 1.60 -LINK O3' G A 15 P H2U A 16 1555 1555 1.60 -LINK O3' H2U A 16 P H2U A 17 1555 1555 1.63 -LINK O3' H2U A 17 P G A 18 1555 1555 1.60 -LINK O3' C A 25 P M2G A 26 1555 1555 1.60 -LINK O3' M2G A 26 P C A 27 1555 1555 1.59 -LINK O3' A A 31 P OMC A 32 1555 1555 1.62 -LINK O3' OMC A 32 P U A 33 1555 1555 1.62 -LINK O3' U A 33 P OMG A 34 1555 1555 1.61 -LINK O3' OMG A 34 P A A 35 1555 1555 1.62 -LINK O3' A A 36 P YYG A 37 1555 1555 1.62 -LINK O3' YYG A 37 P A A 38 1555 1555 1.61 -LINK O3' A A 38 P PSU A 39 1555 1555 1.60 -LINK O3' PSU A 39 P 5MC A 40 1555 1555 1.60 -LINK O3' 5MC A 40 P U A 41 1555 1555 1.61 -LINK O3' G A 45 P 7MG A 46 1555 1555 1.61 -LINK O3' 7MG A 46 P U A 47 1555 1555 1.64 -LINK O3' C A 48 P 5MC A 49 1555 1555 1.58 -LINK O3' 5MC A 49 P U A 50 1555 1555 1.64 -LINK O3' G A 53 P 5MU A 54 1555 1555 1.62 -LINK O3' 5MU A 54 P PSU A 55 1555 1555 1.62 -LINK O3' PSU A 55 P C A 56 1555 1555 1.60 -LINK O3' G A 57 P 1MA A 58 1555 1555 1.58 -LINK O3' 1MA A 58 P U A 59 1555 1555 1.65 -LINK MG MG A 510 O HOH A 714 1555 1555 2.00 -LINK MG MG A 510 O HOH A 716 1555 1555 2.01 -LINK MG MG A 510 O HOH A 715 1555 1555 2.00 -LINK MG MG A 510 O HOH A 712 1555 1555 2.00 -LINK MG MG A 510 O HOH A 713 1555 1555 2.00 -LINK MN MN A 520 O HOH A 717 1555 1555 2.00 -LINK MN MN A 520 O HOH A 718 1555 1555 2.00 -LINK MN MN A 520 O HOH A 719 1555 1555 2.00 -LINK MN MN A 520 O HOH A 720 1555 1555 2.00 -LINK MN MN A 520 O HOH A 721 1555 1555 2.00 -LINK MN MN A 530 O HOH A 708 1555 1555 2.00 -LINK MN MN A 530 O HOH A 709 1555 1555 2.01 -LINK MN MN A 530 O HOH A 710 1555 1555 2.00 -LINK MN MN A 530 O HOH A 711 1555 1555 2.01 -LINK MG MG A 540 O HOH A 723 1555 1555 2.00 -LINK MG MG A 540 O HOH A 722 1555 1555 2.00 -LINK MG MG A 540 O HOH A 724 1555 1555 2.00 -LINK MN MN A 550 O HOH A 738 1555 1555 2.00 -LINK MN MN A 550 O HOH A 739 1555 1555 2.00 -LINK MN MN A 550 O HOH A 740 1555 1555 2.00 -LINK MN MN A 550 O HOH A 741 1555 1555 2.01 -LINK MN MN A 550 O HOH A 742 1555 1555 2.00 -LINK MG MG A 560 O HOH A 728 1555 1555 2.00 -LINK MG MG A 560 O HOH A 725 1555 1555 2.00 -LINK MG MG A 560 O HOH A 730 1555 1555 2.00 -LINK MG MG A 560 O HOH A 727 1555 1555 2.00 -LINK MG MG A 560 O HOH A 729 1555 1555 2.01 -LINK MG MG A 560 O HOH A 726 1555 1555 2.00 -LINK MG MG A 570 O HOH A 731 1555 1555 2.00 -LINK MG MG A 570 O HOH A 733 1555 1555 2.00 -LINK MG MG A 570 O HOH A 734 1555 1555 2.00 -LINK MG MG A 570 O HOH A 736 1555 1555 2.00 -LINK MG MG A 570 O HOH A 735 1555 1555 2.00 -LINK MG MG A 570 O HOH A 732 1555 1555 2.01 -LINK MG MG A 580 O HOH A 737 1555 1555 2.00 -LINK MN MN A 520 N7 G A 1 1555 1555 2.30 -LINK MN MN A 530 O2' H2U A 16 1555 1555 2.34 -LINK MN MN A 530 OP1 G A 19 1555 1555 2.19 -LINK MG MG A 540 OP1 G A 20 1555 1555 2.07 -LINK MG MG A 540 OP2 A A 21 1555 1555 2.11 -LINK MN MN A 550 N7 G A 15 1555 1555 2.48 -LINK MG MG A 580 OP1 U A 7 1555 1555 2.61 -LINK MG MG A 580 O HOH A 611 1555 1555 2.78 -LINK MG MG A 580 OP2 A A 14 1555 1555 1.93 -LINK MG MG A 590 N7 A A 38 1555 1555 3.09 -LINK MG MG A 590 N6 A A 38 1555 1555 3.00 -LINK MG MG A 590 OP2 YYG A 37 1555 1555 2.53 -SITE 1 AC1 2 YYG A 37 A A 38 -SITE 1 AC2 6 H2U A 16 G A 19 HOH A 708 HOH A 709 -SITE 2 AC2 6 HOH A 710 HOH A 711 -SITE 1 AC3 5 HOH A 712 HOH A 713 HOH A 714 HOH A 715 -SITE 2 AC3 5 HOH A 716 -SITE 1 AC4 6 G A 1 HOH A 717 HOH A 718 HOH A 719 -SITE 2 AC4 6 HOH A 720 HOH A 721 -SITE 1 AC5 5 G A 20 A A 21 HOH A 722 HOH A 723 -SITE 2 AC5 5 HOH A 724 -SITE 1 AC6 8 U A 8 U A 12 HOH A 725 HOH A 726 -SITE 2 AC6 8 HOH A 727 HOH A 728 HOH A 729 HOH A 730 -SITE 1 AC7 6 HOH A 731 HOH A 732 HOH A 733 HOH A 734 -SITE 2 AC7 6 HOH A 735 HOH A 736 -SITE 1 AC8 4 U A 7 A A 14 HOH A 611 HOH A 737 -SITE 1 AC9 6 G A 15 HOH A 738 HOH A 739 HOH A 740 -SITE 2 AC9 6 HOH A 741 HOH A 742 -CRYST1 54.981 33.389 61.921 90.00 90.20 90.00 P 1 21 1 2 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.018188 0.000000 0.000063 0.00000 -SCALE2 0.000000 0.029950 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.016150 0.00000 -ATOM 1 OP3 G A 1 50.193 51.190 50.534 1.00 99.85 O -ATOM 2 P G A 1 50.626 49.730 50.573 1.00100.19 P -ATOM 3 OP1 G A 1 49.854 48.893 49.562 1.00100.19 O -ATOM 4 OP2 G A 1 52.137 49.542 50.511 1.00 99.21 O -ATOM 5 O5' G A 1 50.161 49.136 52.023 1.00 99.82 O -ATOM 6 C5' G A 1 50.216 49.948 53.210 1.00 98.63 C -ATOM 7 C4' G A 1 50.968 49.231 54.309 1.00 97.84 C -ATOM 8 O4' G A 1 50.450 47.888 54.472 1.00 97.10 O -ATOM 9 C3' G A 1 52.454 49.030 54.074 1.00 98.07 C -ATOM 10 O3' G A 1 53.203 50.177 54.425 1.00 99.39 O -ATOM 11 C2' G A 1 52.781 47.831 54.957 1.00 96.96 C -ATOM 12 O2' G A 1 53.018 48.156 56.313 1.00 96.77 O -ATOM 13 C1' G A 1 51.502 47.007 54.836 1.00 95.70 C -ATOM 14 N9 G A 1 51.628 45.992 53.798 1.00 93.67 N -ATOM 15 C8 G A 1 51.064 46.007 52.547 1.00 92.60 C -ATOM 16 N7 G A 1 51.379 44.966 51.831 1.00 91.19 N -ATOM 17 C5 G A 1 52.197 44.218 52.658 1.00 91.47 C -ATOM 18 C6 G A 1 52.848 42.992 52.425 1.00 90.68 C -ATOM 19 O6 G A 1 52.826 42.291 51.404 1.00 90.38 O -ATOM 20 N1 G A 1 53.588 42.588 53.534 1.00 90.71 N -ATOM 21 C2 G A 1 53.685 43.282 54.716 1.00 91.21 C -ATOM 22 N2 G A 1 54.452 42.733 55.671 1.00 91.23 N -ATOM 23 N3 G A 1 53.077 44.429 54.946 1.00 91.92 N -ATOM 24 C4 G A 1 52.356 44.836 53.879 1.00 92.62 C -ATOM 25 P C A 2 54.635 50.420 53.741 1.00100.19 P -ATOM 26 OP1 C A 2 55.145 51.726 54.238 1.00100.19 O -ATOM 27 OP2 C A 2 54.465 50.204 52.269 1.00100.19 O -ATOM 28 O5' C A 2 55.563 49.261 54.342 1.00 98.27 O -ATOM 29 C5' C A 2 55.925 49.246 55.742 1.00 95.40 C -ATOM 30 C4' C A 2 56.836 48.075 56.049 1.00 93.33 C -ATOM 31 O4' C A 2 56.122 46.828 55.830 1.00 92.18 O -ATOM 32 C3' C A 2 58.090 47.947 55.197 1.00 92.75 C -ATOM 33 O3' C A 2 59.174 48.753 55.651 1.00 92.89 O -ATOM 34 C2' C A 2 58.416 46.463 55.298 1.00 91.81 C -ATOM 35 O2' C A 2 59.140 46.136 56.466 1.00 91.36 O -ATOM 36 C1' C A 2 57.022 45.836 55.356 1.00 90.59 C -ATOM 37 N1 C A 2 56.570 45.364 54.029 1.00 88.84 N -ATOM 38 C2 C A 2 57.094 44.157 53.520 1.00 88.64 C -ATOM 39 O2 C A 2 57.921 43.516 54.198 1.00 88.97 O -ATOM 40 N3 C A 2 56.686 43.721 52.301 1.00 87.36 N -ATOM 41 C4 C A 2 55.802 44.437 51.597 1.00 87.11 C -ATOM 42 N4 C A 2 55.430 43.972 50.397 1.00 86.30 N -ATOM 43 C5 C A 2 55.259 45.660 52.089 1.00 86.87 C -ATOM 44 C6 C A 2 55.663 46.080 53.296 1.00 88.01 C -ATOM 45 P G A 3 60.184 49.419 54.574 1.00 92.31 P -ATOM 46 OP1 G A 3 61.015 50.422 55.295 1.00 92.97 O -ATOM 47 OP2 G A 3 59.371 49.857 53.404 1.00 91.56 O -ATOM 48 O5' G A 3 61.137 48.219 54.105 1.00 88.57 O -ATOM 49 C5' G A 3 62.175 47.724 54.969 1.00 83.44 C -ATOM 50 C4' G A 3 62.769 46.443 54.422 1.00 79.87 C -ATOM 51 O4' G A 3 61.734 45.427 54.299 1.00 78.36 O -ATOM 52 C3' G A 3 63.405 46.499 53.040 1.00 78.97 C -ATOM 53 O3' G A 3 64.741 47.029 53.060 1.00 79.76 O -ATOM 54 C2' G A 3 63.359 45.032 52.608 1.00 77.19 C -ATOM 55 O2' G A 3 64.411 44.256 53.155 1.00 77.80 O -ATOM 56 C1' G A 3 62.018 44.572 53.194 1.00 73.98 C -ATOM 57 N9 G A 3 60.934 44.675 52.202 1.00 68.20 N -ATOM 58 C8 G A 3 60.024 45.702 52.050 1.00 65.03 C -ATOM 59 N7 G A 3 59.252 45.556 51.003 1.00 62.99 N -ATOM 60 C5 G A 3 59.655 44.348 50.447 1.00 59.95 C -ATOM 61 C6 G A 3 59.189 43.675 49.292 1.00 55.65 C -ATOM 62 O6 G A 3 58.287 44.013 48.522 1.00 53.32 O -ATOM 63 N1 G A 3 59.893 42.491 49.072 1.00 54.00 N -ATOM 64 C2 G A 3 60.906 42.006 49.876 1.00 55.46 C -ATOM 65 N2 G A 3 61.512 40.873 49.479 1.00 48.16 N -ATOM 66 N3 G A 3 61.312 42.605 50.983 1.00 56.69 N -ATOM 67 C4 G A 3 60.666 43.774 51.193 1.00 61.76 C -ATOM 68 P G A 4 65.295 47.868 51.793 1.00 79.34 P -ATOM 69 OP1 G A 4 66.538 48.562 52.246 1.00 80.87 O -ATOM 70 OP2 G A 4 64.193 48.679 51.209 1.00 79.00 O -ATOM 71 O5' G A 4 65.720 46.752 50.724 1.00 75.17 O -ATOM 72 C5' G A 4 66.789 45.843 51.019 1.00 68.95 C -ATOM 73 C4' G A 4 66.749 44.634 50.114 1.00 65.13 C -ATOM 74 O4' G A 4 65.484 43.939 50.258 1.00 61.83 O -ATOM 75 C3' G A 4 66.881 44.840 48.611 1.00 62.79 C -ATOM 76 O3' G A 4 68.230 44.977 48.176 1.00 61.75 O -ATOM 77 C2' G A 4 66.318 43.538 48.064 1.00 60.58 C -ATOM 78 O2' G A 4 67.283 42.514 48.122 1.00 59.59 O -ATOM 79 C1' G A 4 65.192 43.241 49.051 1.00 58.29 C -ATOM 80 N9 G A 4 63.923 43.716 48.500 1.00 53.36 N -ATOM 81 C8 G A 4 63.204 44.843 48.842 1.00 49.19 C -ATOM 82 N7 G A 4 62.140 45.013 48.107 1.00 46.88 N -ATOM 83 C5 G A 4 62.144 43.926 47.243 1.00 45.95 C -ATOM 84 C6 G A 4 61.246 43.573 46.206 1.00 43.95 C -ATOM 85 O6 G A 4 60.182 44.136 45.874 1.00 42.46 O -ATOM 86 N1 G A 4 61.672 42.428 45.540 1.00 40.34 N -ATOM 87 C2 G A 4 62.788 41.686 45.867 1.00 42.60 C -ATOM 88 N2 G A 4 63.034 40.588 45.135 1.00 38.91 N -ATOM 89 N3 G A 4 63.612 41.994 46.850 1.00 44.40 N -ATOM 90 C4 G A 4 63.239 43.117 47.480 1.00 48.65 C -ATOM 91 P A A 5 68.530 45.722 46.789 1.00 59.03 P -ATOM 92 OP1 A A 5 69.991 45.842 46.548 1.00 60.84 O -ATOM 93 OP2 A A 5 67.685 46.959 46.834 1.00 60.64 O -ATOM 94 O5' A A 5 67.957 44.735 45.675 1.00 57.14 O -ATOM 95 C5' A A 5 68.648 43.529 45.323 1.00 53.41 C -ATOM 96 C4' A A 5 67.927 42.844 44.191 1.00 50.63 C -ATOM 97 O4' A A 5 66.589 42.480 44.646 1.00 48.70 O -ATOM 98 C3' A A 5 67.665 43.715 42.964 1.00 50.77 C -ATOM 99 O3' A A 5 68.747 43.769 42.051 1.00 52.86 O -ATOM 100 C2' A A 5 66.455 43.024 42.355 1.00 48.94 C -ATOM 101 O2' A A 5 66.864 41.798 41.731 1.00 48.54 O -ATOM 102 C1' A A 5 65.646 42.719 43.615 1.00 44.50 C -ATOM 103 N9 A A 5 64.779 43.843 44.021 1.00 42.01 N -ATOM 104 C8 A A 5 64.938 44.803 45.016 1.00 39.75 C -ATOM 105 N7 A A 5 63.925 45.649 45.113 1.00 41.58 N -ATOM 106 C5 A A 5 63.049 45.220 44.115 1.00 38.26 C -ATOM 107 C6 A A 5 61.796 45.688 43.683 1.00 35.83 C -ATOM 108 N6 A A 5 61.110 46.688 44.232 1.00 32.66 N -ATOM 109 N1 A A 5 61.233 45.057 42.644 1.00 35.14 N -ATOM 110 C2 A A 5 61.870 44.017 42.074 1.00 38.97 C -ATOM 111 N3 A A 5 63.024 43.467 42.399 1.00 36.02 N -ATOM 112 C4 A A 5 63.571 44.119 43.437 1.00 39.04 C -ATOM 113 P U A 6 69.150 45.179 41.392 1.00 55.09 P -ATOM 114 OP1 U A 6 70.511 44.926 40.836 1.00 56.37 O -ATOM 115 OP2 U A 6 68.953 46.283 42.381 1.00 51.00 O -ATOM 116 O5' U A 6 68.119 45.358 40.184 1.00 50.38 O -ATOM 117 C5' U A 6 67.912 44.271 39.258 1.00 48.10 C -ATOM 118 C4' U A 6 66.579 44.400 38.565 1.00 47.17 C -ATOM 119 O4' U A 6 65.486 44.324 39.513 1.00 46.61 O -ATOM 120 C3' U A 6 66.344 45.708 37.850 1.00 45.27 C -ATOM 121 O3' U A 6 66.964 45.696 36.590 1.00 45.77 O -ATOM 122 C2' U A 6 64.833 45.733 37.727 1.00 45.88 C -ATOM 123 O2' U A 6 64.431 44.864 36.684 1.00 44.33 O -ATOM 124 C1' U A 6 64.413 45.113 39.057 1.00 41.32 C -ATOM 125 N1 U A 6 64.065 46.111 40.079 1.00 39.88 N -ATOM 126 C2 U A 6 62.798 46.658 39.977 1.00 36.06 C -ATOM 127 O2 U A 6 62.021 46.333 39.099 1.00 38.25 O -ATOM 128 N3 U A 6 62.487 47.582 40.924 1.00 34.15 N -ATOM 129 C4 U A 6 63.272 48.002 41.975 1.00 37.36 C -ATOM 130 O4 U A 6 62.822 48.829 42.752 1.00 39.30 O -ATOM 131 C5 U A 6 64.583 47.395 42.032 1.00 39.23 C -ATOM 132 C6 U A 6 64.926 46.497 41.084 1.00 35.72 C -ATOM 133 P U A 7 67.463 47.074 35.969 1.00 44.37 P -ATOM 134 OP1 U A 7 68.318 46.756 34.822 1.00 48.09 O -ATOM 135 OP2 U A 7 67.945 47.948 37.077 1.00 45.68 O -ATOM 136 O5' U A 7 66.104 47.724 35.455 1.00 40.88 O -ATOM 137 C5' U A 7 65.285 47.024 34.459 1.00 37.89 C -ATOM 138 C4' U A 7 64.055 47.852 34.101 1.00 35.74 C -ATOM 139 O4' U A 7 63.297 48.107 35.326 1.00 38.13 O -ATOM 140 C3' U A 7 64.317 49.197 33.459 1.00 36.87 C -ATOM 141 O3' U A 7 63.402 49.394 32.378 1.00 37.45 O -ATOM 142 C2' U A 7 64.097 50.171 34.624 1.00 36.55 C -ATOM 143 O2' U A 7 63.595 51.417 34.246 1.00 35.54 O -ATOM 144 C1' U A 7 63.015 49.475 35.442 1.00 37.23 C -ATOM 145 N1 U A 7 63.056 49.858 36.864 1.00 36.91 N -ATOM 146 C2 U A 7 62.011 50.628 37.343 1.00 34.52 C -ATOM 147 O2 U A 7 61.087 50.966 36.653 1.00 34.65 O -ATOM 148 N3 U A 7 62.112 50.993 38.659 1.00 37.03 N -ATOM 149 C4 U A 7 63.131 50.684 39.541 1.00 40.15 C -ATOM 150 O4 U A 7 63.105 51.143 40.699 1.00 36.62 O -ATOM 151 C5 U A 7 64.179 49.865 38.971 1.00 36.52 C -ATOM 152 C6 U A 7 64.106 49.490 37.691 1.00 36.25 C -ATOM 153 P U A 8 63.884 49.282 30.858 1.00 36.77 P -ATOM 154 OP1 U A 8 62.852 49.899 29.952 1.00 38.95 O -ATOM 155 OP2 U A 8 64.442 47.955 30.547 1.00 38.70 O -ATOM 156 O5' U A 8 65.171 50.254 30.733 1.00 35.95 O -ATOM 157 C5' U A 8 64.994 51.676 30.500 1.00 33.53 C -ATOM 158 C4' U A 8 66.105 52.236 29.628 1.00 34.33 C -ATOM 159 O4' U A 8 67.428 52.119 30.261 1.00 31.81 O -ATOM 160 C3' U A 8 66.269 51.519 28.297 1.00 30.21 C -ATOM 161 O3' U A 8 65.321 51.887 27.314 1.00 32.41 O -ATOM 162 C2' U A 8 67.685 51.906 27.900 1.00 31.37 C -ATOM 163 O2' U A 8 67.743 53.224 27.433 1.00 27.02 O -ATOM 164 C1' U A 8 68.407 51.830 29.255 1.00 30.28 C -ATOM 165 N1 U A 8 68.914 50.469 29.501 1.00 28.11 N -ATOM 166 C2 U A 8 70.125 50.078 28.931 1.00 29.25 C -ATOM 167 O2 U A 8 70.835 50.819 28.278 1.00 27.81 O -ATOM 168 N3 U A 8 70.481 48.778 29.170 1.00 25.94 N -ATOM 169 C4 U A 8 69.808 47.856 29.922 1.00 27.37 C -ATOM 170 O4 U A 8 70.215 46.704 29.963 1.00 32.58 O -ATOM 171 C5 U A 8 68.612 48.328 30.490 1.00 29.58 C -ATOM 172 C6 U A 8 68.214 49.592 30.265 1.00 30.40 C -ATOM 173 P A A 9 64.755 50.731 26.311 1.00 32.05 P -ATOM 174 OP1 A A 9 63.287 50.736 26.312 1.00 36.52 O -ATOM 175 OP2 A A 9 65.447 49.415 26.519 1.00 31.33 O -ATOM 176 O5' A A 9 65.221 51.270 24.948 1.00 28.22 O -ATOM 177 C5' A A 9 64.646 52.433 24.369 1.00 32.91 C -ATOM 178 C4' A A 9 64.531 52.215 22.904 1.00 32.49 C -ATOM 179 O4' A A 9 65.887 52.090 22.406 1.00 35.09 O -ATOM 180 C3' A A 9 63.820 50.923 22.466 1.00 34.41 C -ATOM 181 O3' A A 9 63.140 51.180 21.236 1.00 36.11 O -ATOM 182 C2' A A 9 64.979 49.997 22.155 1.00 32.37 C -ATOM 183 O2' A A 9 64.686 49.016 21.194 1.00 35.87 O -ATOM 184 C1' A A 9 65.985 50.969 21.571 1.00 28.79 C -ATOM 185 N9 A A 9 67.376 50.497 21.585 1.00 23.84 N -ATOM 186 C8 A A 9 67.851 49.356 22.159 1.00 25.84 C -ATOM 187 N7 A A 9 69.149 49.195 22.010 1.00 26.83 N -ATOM 188 C5 A A 9 69.527 50.298 21.288 1.00 23.87 C -ATOM 189 C6 A A 9 70.730 50.663 20.793 1.00 30.26 C -ATOM 190 N6 A A 9 71.797 49.922 20.994 1.00 30.95 N -ATOM 191 N1 A A 9 70.817 51.794 20.072 1.00 28.29 N -ATOM 192 C2 A A 9 69.701 52.547 19.932 1.00 32.68 C -ATOM 193 N3 A A 9 68.469 52.287 20.369 1.00 25.13 N -ATOM 194 C4 A A 9 68.446 51.117 21.026 1.00 26.68 C -HETATM 195 P 2MG A 10 61.504 51.328 21.232 1.00 44.21 P -HETATM 196 OP1 2MG A 10 61.216 51.946 19.892 1.00 41.97 O -HETATM 197 OP2 2MG A 10 61.165 52.038 22.473 1.00 41.39 O -HETATM 198 O5' 2MG A 10 60.903 49.858 21.330 1.00 38.75 O -HETATM 199 C5' 2MG A 10 59.437 49.660 21.397 1.00 42.74 C -HETATM 200 C4' 2MG A 10 59.058 48.375 20.709 1.00 42.88 C -HETATM 201 O4' 2MG A 10 59.575 48.416 19.351 1.00 44.02 O -HETATM 202 C3' 2MG A 10 59.701 47.161 21.326 1.00 43.31 C -HETATM 203 O3' 2MG A 10 58.874 46.647 22.357 1.00 45.12 O -HETATM 204 C2' 2MG A 10 59.822 46.215 20.154 1.00 46.04 C -HETATM 205 O2' 2MG A 10 58.533 45.637 19.943 1.00 47.96 O -HETATM 206 C1' 2MG A 10 60.152 47.173 19.012 1.00 44.62 C -HETATM 207 N9 2MG A 10 61.581 47.402 18.752 1.00 42.14 N -HETATM 208 C8 2MG A 10 62.199 48.621 18.635 1.00 40.38 C -HETATM 209 N7 2MG A 10 63.494 48.534 18.422 1.00 40.70 N -HETATM 210 C5 2MG A 10 63.745 47.167 18.395 1.00 43.82 C -HETATM 211 C6 2MG A 10 64.965 46.449 18.205 1.00 43.45 C -HETATM 212 O6 2MG A 10 66.097 46.891 17.963 1.00 44.87 O -HETATM 213 N1 2MG A 10 64.767 45.086 18.293 1.00 44.71 N -HETATM 214 C2 2MG A 10 63.541 44.482 18.486 1.00 47.21 C -HETATM 215 N2 2MG A 10 63.532 43.164 18.551 1.00 49.27 N -HETATM 216 CM2 2MG A 10 62.220 42.454 18.591 1.00 52.10 C -HETATM 217 N3 2MG A 10 62.411 45.125 18.614 1.00 45.85 N -HETATM 218 C4 2MG A 10 62.574 46.451 18.582 1.00 43.27 C -ATOM 219 P C A 11 59.474 46.418 23.818 1.00 50.75 P -ATOM 220 OP1 C A 11 58.367 46.417 24.802 1.00 49.46 O -ATOM 221 OP2 C A 11 60.585 47.425 23.967 1.00 44.94 O -ATOM 222 O5' C A 11 60.064 44.937 23.797 1.00 49.65 O -ATOM 223 C5' C A 11 59.234 43.814 23.447 1.00 49.66 C -ATOM 224 C4' C A 11 60.091 42.608 23.221 1.00 50.13 C -ATOM 225 O4' C A 11 60.886 42.801 22.028 1.00 47.40 O -ATOM 226 C3' C A 11 61.091 42.406 24.335 1.00 52.64 C -ATOM 227 O3' C A 11 60.498 41.644 25.372 1.00 54.31 O -ATOM 228 C2' C A 11 62.252 41.701 23.640 1.00 51.51 C -ATOM 229 O2' C A 11 62.072 40.314 23.587 1.00 53.58 O -ATOM 230 C1' C A 11 62.189 42.294 22.230 1.00 48.88 C -ATOM 231 N1 C A 11 63.145 43.397 21.999 1.00 46.21 N -ATOM 232 C2 C A 11 64.484 43.091 21.738 1.00 45.74 C -ATOM 233 O2 C A 11 64.833 41.895 21.708 1.00 47.49 O -ATOM 234 N3 C A 11 65.365 44.106 21.527 1.00 42.07 N -ATOM 235 C4 C A 11 64.941 45.376 21.555 1.00 42.69 C -ATOM 236 N4 C A 11 65.829 46.353 21.301 1.00 38.00 N -ATOM 237 C5 C A 11 63.586 45.709 21.822 1.00 43.75 C -ATOM 238 C6 C A 11 62.732 44.698 22.035 1.00 45.15 C -ATOM 239 P U A 12 60.976 41.853 26.874 1.00 57.65 P -ATOM 240 OP1 U A 12 60.123 41.039 27.783 1.00 59.26 O -ATOM 241 OP2 U A 12 61.080 43.316 27.117 1.00 59.70 O -ATOM 242 O5' U A 12 62.441 41.244 26.886 1.00 55.93 O -ATOM 243 C5' U A 12 62.652 39.837 26.718 1.00 52.43 C -ATOM 244 C4' U A 12 64.121 39.544 26.594 1.00 48.54 C -ATOM 245 O4' U A 12 64.635 40.154 25.385 1.00 43.89 O -ATOM 246 C3' U A 12 65.015 40.119 27.684 1.00 50.30 C -ATOM 247 O3' U A 12 65.044 39.362 28.898 1.00 48.54 O -ATOM 248 C2' U A 12 66.384 40.159 27.007 1.00 48.05 C -ATOM 249 O2' U A 12 67.072 38.922 27.081 1.00 51.04 O -ATOM 250 C1' U A 12 66.013 40.478 25.565 1.00 47.40 C -ATOM 251 N1 U A 12 66.260 41.889 25.203 1.00 42.96 N -ATOM 252 C2 U A 12 67.565 42.250 24.872 1.00 43.65 C -ATOM 253 O2 U A 12 68.512 41.462 24.914 1.00 41.62 O -ATOM 254 N3 U A 12 67.736 43.577 24.520 1.00 45.49 N -ATOM 255 C4 U A 12 66.755 44.567 24.497 1.00 41.58 C -ATOM 256 O4 U A 12 67.069 45.722 24.203 1.00 41.28 O -ATOM 257 C5 U A 12 65.436 44.114 24.864 1.00 40.07 C -ATOM 258 C6 U A 12 65.241 42.831 25.193 1.00 44.32 C -ATOM 259 P C A 13 65.498 40.095 30.251 1.00 51.82 P -ATOM 260 OP1 C A 13 65.477 39.159 31.399 1.00 52.57 O -ATOM 261 OP2 C A 13 64.709 41.323 30.314 1.00 51.61 O -ATOM 262 O5' C A 13 67.010 40.399 29.846 1.00 48.38 O -ATOM 263 C5' C A 13 67.843 41.283 30.558 1.00 46.61 C -ATOM 264 C4' C A 13 69.102 41.516 29.762 1.00 43.48 C -ATOM 265 O4' C A 13 68.818 42.103 28.459 1.00 41.66 O -ATOM 266 C3' C A 13 70.084 42.477 30.389 1.00 46.01 C -ATOM 267 O3' C A 13 70.867 41.784 31.351 1.00 49.09 O -ATOM 268 C2' C A 13 70.925 42.922 29.204 1.00 42.77 C -ATOM 269 O2' C A 13 71.950 41.978 29.004 1.00 45.11 O -ATOM 270 C1' C A 13 69.909 42.919 28.054 1.00 39.03 C -ATOM 271 N1 C A 13 69.390 44.256 27.668 1.00 36.14 N -ATOM 272 C2 C A 13 70.236 45.162 26.999 1.00 31.39 C -ATOM 273 O2 C A 13 71.429 44.834 26.781 1.00 33.97 O -ATOM 274 N3 C A 13 69.736 46.376 26.604 1.00 30.71 N -ATOM 275 C4 C A 13 68.478 46.702 26.907 1.00 27.53 C -ATOM 276 N4 C A 13 68.050 47.913 26.576 1.00 29.33 N -ATOM 277 C5 C A 13 67.596 45.795 27.581 1.00 30.21 C -ATOM 278 C6 C A 13 68.085 44.602 27.937 1.00 31.74 C -ATOM 279 P A A 14 71.499 42.582 32.585 1.00 52.69 P -ATOM 280 OP1 A A 14 71.592 41.647 33.723 1.00 56.81 O -ATOM 281 OP2 A A 14 70.795 43.877 32.732 1.00 54.35 O -ATOM 282 O5' A A 14 72.996 42.894 32.143 1.00 52.44 O -ATOM 283 C5' A A 14 73.291 44.004 31.337 1.00 44.62 C -ATOM 284 C4' A A 14 74.612 43.815 30.626 1.00 38.21 C -ATOM 285 O4' A A 14 74.372 44.178 29.229 1.00 37.15 O -ATOM 286 C3' A A 14 75.617 44.841 31.120 1.00 39.31 C -ATOM 287 O3' A A 14 76.409 44.373 32.214 1.00 35.14 O -ATOM 288 C2' A A 14 76.410 45.187 29.878 1.00 35.42 C -ATOM 289 O2' A A 14 77.406 44.222 29.562 1.00 37.00 O -ATOM 290 C1' A A 14 75.325 45.147 28.805 1.00 32.12 C -ATOM 291 N9 A A 14 74.639 46.437 28.568 1.00 30.32 N -ATOM 292 C8 A A 14 73.332 46.800 28.850 1.00 28.83 C -ATOM 293 N7 A A 14 73.030 48.029 28.495 1.00 27.89 N -ATOM 294 C5 A A 14 74.205 48.496 27.963 1.00 28.40 C -ATOM 295 C6 A A 14 74.551 49.722 27.451 1.00 28.49 C -ATOM 296 N6 A A 14 73.715 50.778 27.422 1.00 27.62 N -ATOM 297 N1 A A 14 75.820 49.867 26.972 1.00 28.90 N -ATOM 298 C2 A A 14 76.658 48.824 27.058 1.00 26.09 C -ATOM 299 N3 A A 14 76.449 47.633 27.546 1.00 34.21 N -ATOM 300 C4 A A 14 75.194 47.523 27.993 1.00 28.42 C -ATOM 301 P G A 15 76.463 45.227 33.560 1.00 38.35 P -ATOM 302 OP1 G A 15 77.577 44.561 34.373 1.00 36.34 O -ATOM 303 OP2 G A 15 75.020 45.308 34.127 1.00 36.07 O -ATOM 304 O5' G A 15 76.977 46.682 33.179 1.00 34.17 O -ATOM 305 C5' G A 15 78.216 46.873 32.475 1.00 37.95 C -ATOM 306 C4' G A 15 78.274 48.248 31.867 1.00 34.05 C -ATOM 307 O4' G A 15 77.353 48.424 30.762 1.00 36.42 O -ATOM 308 C3' G A 15 77.992 49.400 32.793 1.00 41.25 C -ATOM 309 O3' G A 15 79.176 49.641 33.526 1.00 55.04 O -ATOM 310 C2' G A 15 77.696 50.528 31.803 1.00 37.22 C -ATOM 311 O2' G A 15 78.880 51.102 31.276 1.00 33.49 O -ATOM 312 C1' G A 15 76.941 49.779 30.686 1.00 33.07 C -ATOM 313 N9 G A 15 75.505 49.813 30.961 1.00 30.40 N -ATOM 314 C8 G A 15 74.775 48.836 31.612 1.00 30.39 C -ATOM 315 N7 G A 15 73.537 49.203 31.861 1.00 28.29 N -ATOM 316 C5 G A 15 73.439 50.464 31.298 1.00 27.38 C -ATOM 317 C6 G A 15 72.351 51.383 31.271 1.00 24.88 C -ATOM 318 O6 G A 15 71.261 51.260 31.756 1.00 26.54 O -ATOM 319 N1 G A 15 72.683 52.569 30.607 1.00 23.73 N -ATOM 320 C2 G A 15 73.896 52.858 30.094 1.00 29.75 C -ATOM 321 N2 G A 15 74.047 54.083 29.581 1.00 27.02 N -ATOM 322 N3 G A 15 74.925 52.008 30.089 1.00 28.46 N -ATOM 323 C4 G A 15 74.632 50.842 30.714 1.00 29.28 C -HETATM 324 P H2U A 16 79.106 49.914 35.099 1.00 64.01 P -HETATM 325 OP1 H2U A 16 79.533 48.676 35.816 1.00 67.91 O -HETATM 326 OP2 H2U A 16 77.803 50.520 35.400 1.00 58.28 O -HETATM 327 O5' H2U A 16 80.270 50.994 35.265 1.00 70.49 O -HETATM 328 C5' H2U A 16 81.110 51.317 34.115 1.00 77.82 C -HETATM 329 C4' H2U A 16 80.514 52.486 33.353 1.00 82.34 C -HETATM 330 O4' H2U A 16 79.081 52.313 33.356 1.00 85.70 O -HETATM 331 C3' H2U A 16 80.758 53.821 34.030 1.00 84.30 C -HETATM 332 O3' H2U A 16 81.907 54.422 33.414 1.00 84.12 O -HETATM 333 C1' H2U A 16 78.428 53.548 33.551 1.00 88.13 C -HETATM 334 C2' H2U A 16 79.505 54.639 33.690 1.00 86.71 C -HETATM 335 O2' H2U A 16 79.637 55.391 32.493 1.00 88.25 O -HETATM 336 N1 H2U A 16 77.347 53.323 34.582 1.00 91.19 N -HETATM 337 C2 H2U A 16 76.119 52.865 34.160 1.00 92.39 C -HETATM 338 O2 H2U A 16 75.885 52.463 33.033 1.00 92.20 O -HETATM 339 N3 H2U A 16 75.123 52.894 35.107 1.00 93.28 N -HETATM 340 C4 H2U A 16 75.289 52.711 36.458 1.00 93.34 C -HETATM 341 O4 H2U A 16 74.309 52.695 37.208 1.00 92.66 O -HETATM 342 C5 H2U A 16 76.696 52.479 36.909 1.00 93.77 C -HETATM 343 C6 H2U A 16 77.717 53.238 36.039 1.00 93.22 C -HETATM 344 P H2U A 17 83.371 53.708 33.472 1.00 82.84 P -HETATM 345 OP1 H2U A 17 83.746 53.377 32.068 1.00 83.70 O -HETATM 346 OP2 H2U A 17 83.498 52.655 34.529 1.00 83.82 O -HETATM 347 O5' H2U A 17 84.277 54.923 33.943 1.00 81.72 O -HETATM 348 C5' H2U A 17 83.692 55.978 34.736 1.00 76.14 C -HETATM 349 C4' H2U A 17 84.176 55.886 36.150 1.00 71.56 C -HETATM 350 O4' H2U A 17 85.622 55.872 36.137 1.00 71.61 O -HETATM 351 C3' H2U A 17 83.738 57.031 37.055 1.00 67.99 C -HETATM 352 O3' H2U A 17 82.553 56.582 37.718 1.00 60.02 O -HETATM 353 C1' H2U A 17 86.102 56.903 36.958 1.00 71.64 C -HETATM 354 C2' H2U A 17 84.964 57.213 37.948 1.00 71.27 C -HETATM 355 O2' H2U A 17 85.004 56.273 39.021 1.00 73.23 O -HETATM 356 N1 H2U A 17 86.579 57.954 36.004 1.00 72.27 N -HETATM 357 C2 H2U A 17 87.702 58.662 36.301 1.00 71.21 C -HETATM 358 O2 H2U A 17 87.834 59.359 37.287 1.00 72.68 O -HETATM 359 N3 H2U A 17 88.693 58.585 35.358 1.00 69.04 N -HETATM 360 C4 H2U A 17 88.711 57.779 34.244 1.00 68.89 C -HETATM 361 O4 H2U A 17 89.766 57.616 33.620 1.00 64.81 O -HETATM 362 C5 H2U A 17 87.401 57.154 33.864 1.00 69.36 C -HETATM 363 C6 H2U A 17 86.257 57.828 34.577 1.00 71.72 C -ATOM 364 P G A 18 81.804 57.491 38.803 1.00 53.35 P -ATOM 365 OP1 G A 18 82.773 58.100 39.715 1.00 56.70 O -ATOM 366 OP2 G A 18 80.724 56.638 39.368 1.00 56.95 O -ATOM 367 O5' G A 18 81.038 58.580 37.950 1.00 45.07 O -ATOM 368 C5' G A 18 80.288 58.201 36.778 1.00 37.17 C -ATOM 369 C4' G A 18 80.100 59.412 35.902 1.00 33.24 C -ATOM 370 O4' G A 18 79.417 60.430 36.705 1.00 29.49 O -ATOM 371 C3' G A 18 81.426 60.038 35.456 1.00 29.19 C -ATOM 372 O3' G A 18 81.313 60.691 34.173 1.00 27.98 O -ATOM 373 C2' G A 18 81.638 61.165 36.437 1.00 26.61 C -ATOM 374 O2' G A 18 82.417 62.205 35.773 1.00 31.88 O -ATOM 375 C1' G A 18 80.191 61.615 36.658 1.00 31.24 C -ATOM 376 N9 G A 18 79.893 62.457 37.818 1.00 25.73 N -ATOM 377 C8 G A 18 80.399 62.361 39.094 1.00 29.39 C -ATOM 378 N7 G A 18 79.992 63.332 39.883 1.00 29.66 N -ATOM 379 C5 G A 18 79.165 64.095 39.074 1.00 26.03 C -ATOM 380 C6 G A 18 78.469 65.259 39.359 1.00 29.73 C -ATOM 381 O6 G A 18 78.491 65.889 40.411 1.00 31.10 O -ATOM 382 N1 G A 18 77.698 65.711 38.257 1.00 25.44 N -ATOM 383 C2 G A 18 77.634 65.077 37.076 1.00 25.15 C -ATOM 384 N2 G A 18 76.850 65.605 36.127 1.00 28.06 N -ATOM 385 N3 G A 18 78.312 63.960 36.797 1.00 31.81 N -ATOM 386 C4 G A 18 79.053 63.539 37.817 1.00 27.46 C -ATOM 387 P G A 19 81.705 59.935 32.855 1.00 34.61 P -ATOM 388 OP1 G A 19 80.751 58.780 32.632 1.00 31.49 O -ATOM 389 OP2 G A 19 83.185 59.683 32.792 1.00 35.14 O -ATOM 390 O5' G A 19 81.429 61.065 31.780 1.00 30.92 O -ATOM 391 C5' G A 19 80.053 61.459 31.456 1.00 35.49 C -ATOM 392 C4' G A 19 80.105 62.508 30.407 1.00 32.28 C -ATOM 393 O4' G A 19 80.779 63.631 30.991 1.00 33.92 O -ATOM 394 C3' G A 19 80.907 62.116 29.171 1.00 34.56 C -ATOM 395 O3' G A 19 80.389 62.868 28.083 1.00 33.76 O -ATOM 396 C2' G A 19 82.305 62.679 29.462 1.00 35.83 C -ATOM 397 O2' G A 19 82.892 63.160 28.284 1.00 36.38 O -ATOM 398 C1' G A 19 81.965 63.912 30.283 1.00 31.26 C -ATOM 399 N9 G A 19 82.922 64.301 31.303 1.00 34.09 N -ATOM 400 C8 G A 19 83.808 63.510 32.002 1.00 34.35 C -ATOM 401 N7 G A 19 84.330 64.135 33.026 1.00 29.97 N -ATOM 402 C5 G A 19 83.803 65.412 32.954 1.00 30.15 C -ATOM 403 C6 G A 19 83.998 66.553 33.810 1.00 30.28 C -ATOM 404 O6 G A 19 84.715 66.645 34.861 1.00 30.49 O -ATOM 405 N1 G A 19 83.246 67.654 33.362 1.00 30.06 N -ATOM 406 C2 G A 19 82.438 67.667 32.262 1.00 28.68 C -ATOM 407 N2 G A 19 81.753 68.812 32.044 1.00 31.69 N -ATOM 408 N3 G A 19 82.279 66.621 31.443 1.00 33.35 N -ATOM 409 C4 G A 19 82.976 65.537 31.862 1.00 29.77 C -ATOM 410 P G A 20 79.212 62.270 27.169 1.00 37.57 P -ATOM 411 OP1 G A 20 78.632 63.435 26.460 1.00 37.48 O -ATOM 412 OP2 G A 20 78.418 61.535 28.129 1.00 34.93 O -ATOM 413 O5' G A 20 79.952 61.358 26.110 1.00 35.27 O -ATOM 414 C5' G A 20 80.561 61.904 24.945 1.00 34.78 C -ATOM 415 C4' G A 20 80.529 60.879 23.849 1.00 33.56 C -ATOM 416 O4' G A 20 81.420 59.808 24.203 1.00 34.69 O -ATOM 417 C3' G A 20 79.164 60.229 23.679 1.00 34.55 C -ATOM 418 O3' G A 20 78.373 60.964 22.748 1.00 32.07 O -ATOM 419 C2' G A 20 79.540 58.879 23.115 1.00 31.94 C -ATOM 420 O2' G A 20 79.935 59.005 21.776 1.00 29.14 O -ATOM 421 C1' G A 20 80.836 58.580 23.876 1.00 33.29 C -ATOM 422 N9 G A 20 80.557 57.879 25.128 1.00 28.16 N -ATOM 423 C8 G A 20 80.808 58.309 26.413 1.00 28.17 C -ATOM 424 N7 G A 20 80.362 57.471 27.316 1.00 27.62 N -ATOM 425 C5 G A 20 79.819 56.431 26.576 1.00 26.85 C -ATOM 426 C6 G A 20 79.214 55.251 26.985 1.00 29.07 C -ATOM 427 O6 G A 20 79.010 54.845 28.141 1.00 30.12 O -ATOM 428 N1 G A 20 78.811 54.474 25.894 1.00 26.18 N -ATOM 429 C2 G A 20 78.993 54.795 24.576 1.00 28.16 C -ATOM 430 N2 G A 20 78.546 53.879 23.648 1.00 24.71 N -ATOM 431 N3 G A 20 79.567 55.902 24.177 1.00 25.02 N -ATOM 432 C4 G A 20 79.951 56.671 25.225 1.00 27.86 C -ATOM 433 P A A 21 76.960 61.541 23.213 1.00 35.97 P -ATOM 434 OP1 A A 21 76.324 62.054 21.989 1.00 35.07 O -ATOM 435 OP2 A A 21 77.193 62.456 24.350 1.00 35.45 O -ATOM 436 O5' A A 21 76.166 60.289 23.790 1.00 34.57 O -ATOM 437 C5' A A 21 75.604 59.329 22.914 1.00 33.17 C -ATOM 438 C4' A A 21 75.622 58.001 23.580 1.00 34.52 C -ATOM 439 O4' A A 21 74.864 57.958 24.808 1.00 29.25 O -ATOM 440 C3' A A 21 75.125 56.852 22.735 1.00 33.11 C -ATOM 441 O3' A A 21 76.250 56.581 21.883 1.00 36.69 O -ATOM 442 C2' A A 21 74.815 55.806 23.788 1.00 33.65 C -ATOM 443 O2' A A 21 76.034 55.158 24.220 1.00 30.39 O -ATOM 444 C1' A A 21 74.304 56.666 24.955 1.00 30.28 C -ATOM 445 N9 A A 21 72.843 56.834 25.065 1.00 28.13 N -ATOM 446 C8 A A 21 72.122 57.968 24.720 1.00 24.90 C -ATOM 447 N7 A A 21 70.828 57.864 24.968 1.00 27.77 N -ATOM 448 C5 A A 21 70.695 56.581 25.516 1.00 25.63 C -ATOM 449 C6 A A 21 69.596 55.872 26.031 1.00 28.10 C -ATOM 450 N6 A A 21 68.327 56.341 26.073 1.00 24.98 N -ATOM 451 N1 A A 21 69.817 54.668 26.536 1.00 27.40 N -ATOM 452 C2 A A 21 71.064 54.186 26.531 1.00 26.83 C -ATOM 453 N3 A A 21 72.169 54.734 26.097 1.00 26.24 N -ATOM 454 C4 A A 21 71.927 55.948 25.580 1.00 28.94 C -ATOM 455 P G A 22 76.122 55.607 20.624 1.00 36.77 P -ATOM 456 OP1 G A 22 77.347 55.811 19.853 1.00 34.15 O -ATOM 457 OP2 G A 22 74.796 55.966 20.020 1.00 38.21 O -ATOM 458 O5' G A 22 76.107 54.255 21.420 1.00 39.67 O -ATOM 459 C5' G A 22 75.588 53.058 20.896 1.00 33.77 C -ATOM 460 C4' G A 22 76.292 51.916 21.581 1.00 33.57 C -ATOM 461 O4' G A 22 76.032 51.934 23.018 1.00 28.98 O -ATOM 462 C3' G A 22 75.794 50.585 21.102 1.00 31.27 C -ATOM 463 O3' G A 22 76.427 50.216 19.874 1.00 36.07 O -ATOM 464 C2' G A 22 75.986 49.707 22.315 1.00 30.09 C -ATOM 465 O2' G A 22 77.321 49.252 22.478 1.00 29.86 O -ATOM 466 C1' G A 22 75.605 50.671 23.444 1.00 25.75 C -ATOM 467 N9 G A 22 74.157 50.722 23.757 1.00 27.25 N -ATOM 468 C8 G A 22 73.306 51.785 23.618 1.00 27.24 C -ATOM 469 N7 G A 22 72.095 51.529 24.052 1.00 28.94 N -ATOM 470 C5 G A 22 72.147 50.220 24.476 1.00 28.23 C -ATOM 471 C6 G A 22 71.138 49.385 25.011 1.00 28.84 C -ATOM 472 O6 G A 22 69.936 49.648 25.252 1.00 29.10 O -ATOM 473 N1 G A 22 71.624 48.128 25.270 1.00 27.83 N -ATOM 474 C2 G A 22 72.899 47.703 25.050 1.00 30.21 C -ATOM 475 N2 G A 22 73.158 46.409 25.364 1.00 27.00 N -ATOM 476 N3 G A 22 73.837 48.454 24.566 1.00 29.25 N -ATOM 477 C4 G A 22 73.400 49.695 24.288 1.00 25.81 C -ATOM 478 P A A 23 75.571 49.404 18.784 1.00 38.64 P -ATOM 479 OP1 A A 23 76.230 49.559 17.497 1.00 35.37 O -ATOM 480 OP2 A A 23 74.080 49.759 18.881 1.00 35.35 O -ATOM 481 O5' A A 23 75.636 47.938 19.332 1.00 37.83 O -ATOM 482 C5' A A 23 76.912 47.318 19.633 1.00 37.02 C -ATOM 483 C4' A A 23 76.705 45.975 20.257 1.00 39.13 C -ATOM 484 O4' A A 23 76.089 46.103 21.547 1.00 38.15 O -ATOM 485 C3' A A 23 75.794 45.028 19.486 1.00 40.14 C -ATOM 486 O3' A A 23 76.500 44.368 18.446 1.00 42.27 O -ATOM 487 C2' A A 23 75.356 44.060 20.563 1.00 39.45 C -ATOM 488 O2' A A 23 76.423 43.125 20.754 1.00 42.00 O -ATOM 489 C1' A A 23 75.210 45.010 21.771 1.00 37.98 C -ATOM 490 N9 A A 23 73.858 45.578 21.885 1.00 35.38 N -ATOM 491 C8 A A 23 73.461 46.822 21.439 1.00 35.25 C -ATOM 492 N7 A A 23 72.234 47.140 21.772 1.00 33.59 N -ATOM 493 C5 A A 23 71.772 46.017 22.438 1.00 34.26 C -ATOM 494 C6 A A 23 70.529 45.710 23.019 1.00 32.33 C -ATOM 495 N6 A A 23 69.521 46.594 23.138 1.00 34.94 N -ATOM 496 N1 A A 23 70.368 44.470 23.517 1.00 35.35 N -ATOM 497 C2 A A 23 71.405 43.615 23.470 1.00 31.66 C -ATOM 498 N3 A A 23 72.643 43.811 23.008 1.00 32.48 N -ATOM 499 C4 A A 23 72.758 45.035 22.487 1.00 34.85 C -ATOM 500 P G A 24 75.691 43.814 17.170 1.00 44.02 P -ATOM 501 OP1 G A 24 76.744 43.269 16.286 1.00 46.42 O -ATOM 502 OP2 G A 24 74.752 44.889 16.691 1.00 43.05 O -ATOM 503 O5' G A 24 74.795 42.670 17.756 1.00 40.73 O -ATOM 504 C5' G A 24 75.378 41.492 18.218 1.00 46.30 C -ATOM 505 C4' G A 24 74.313 40.622 18.747 1.00 47.22 C -ATOM 506 O4' G A 24 73.799 41.198 19.975 1.00 46.23 O -ATOM 507 C3' G A 24 73.094 40.484 17.855 1.00 47.23 C -ATOM 508 O3' G A 24 73.287 39.486 16.850 1.00 51.92 O -ATOM 509 C2' G A 24 72.056 40.037 18.867 1.00 47.49 C -ATOM 510 O2' G A 24 72.324 38.676 19.169 1.00 46.29 O -ATOM 511 C1' G A 24 72.412 40.925 20.073 1.00 45.11 C -ATOM 512 N9 G A 24 71.687 42.195 20.013 1.00 42.04 N -ATOM 513 C8 G A 24 72.126 43.377 19.471 1.00 42.70 C -ATOM 514 N7 G A 24 71.218 44.315 19.472 1.00 40.83 N -ATOM 515 C5 G A 24 70.114 43.715 20.070 1.00 42.41 C -ATOM 516 C6 G A 24 68.831 44.242 20.336 1.00 44.36 C -ATOM 517 O6 G A 24 68.390 45.396 20.057 1.00 44.29 O -ATOM 518 N1 G A 24 68.011 43.299 20.965 1.00 42.61 N -ATOM 519 C2 G A 24 68.390 42.013 21.284 1.00 44.44 C -ATOM 520 N2 G A 24 67.446 41.234 21.843 1.00 42.33 N -ATOM 521 N3 G A 24 69.599 41.521 21.050 1.00 41.16 N -ATOM 522 C4 G A 24 70.396 42.419 20.435 1.00 42.35 C -ATOM 523 P C A 25 72.660 39.699 15.392 1.00 49.58 P -ATOM 524 OP1 C A 25 73.082 38.530 14.539 1.00 54.65 O -ATOM 525 OP2 C A 25 72.897 41.067 14.886 1.00 47.78 O -ATOM 526 O5' C A 25 71.110 39.469 15.645 1.00 48.69 O -ATOM 527 C5' C A 25 70.619 38.180 16.052 1.00 50.80 C -ATOM 528 C4' C A 25 69.170 38.275 16.491 1.00 50.78 C -ATOM 529 O4' C A 25 69.098 39.152 17.653 1.00 55.06 O -ATOM 530 C3' C A 25 68.156 38.899 15.531 1.00 53.87 C -ATOM 531 O3' C A 25 67.629 38.012 14.533 1.00 52.62 O -ATOM 532 C2' C A 25 67.045 39.336 16.481 1.00 54.24 C -ATOM 533 O2' C A 25 66.276 38.238 16.922 1.00 56.92 O -ATOM 534 C1' C A 25 67.844 39.818 17.685 1.00 51.93 C -ATOM 535 N1 C A 25 68.040 41.263 17.589 1.00 51.02 N -ATOM 536 C2 C A 25 67.005 42.092 18.016 1.00 51.02 C -ATOM 537 O2 C A 25 65.989 41.579 18.475 1.00 49.40 O -ATOM 538 N3 C A 25 67.136 43.428 17.897 1.00 50.42 N -ATOM 539 C4 C A 25 68.240 43.949 17.341 1.00 50.86 C -ATOM 540 N4 C A 25 68.316 45.287 17.212 1.00 46.56 N -ATOM 541 C5 C A 25 69.316 43.129 16.899 1.00 48.98 C -ATOM 542 C6 C A 25 69.185 41.802 17.062 1.00 50.79 C -HETATM 543 P M2G A 26 67.297 38.593 13.077 1.00 53.21 P -HETATM 544 OP1 M2G A 26 66.835 37.487 12.148 1.00 56.89 O -HETATM 545 OP2 M2G A 26 68.469 39.430 12.691 1.00 53.23 O -HETATM 546 O5' M2G A 26 66.058 39.572 13.258 1.00 49.44 O -HETATM 547 C5' M2G A 26 64.865 39.112 13.893 1.00 49.64 C -HETATM 548 C4' M2G A 26 63.938 40.267 14.143 1.00 49.36 C -HETATM 549 O4' M2G A 26 64.443 41.119 15.209 1.00 48.17 O -HETATM 550 C3' M2G A 26 63.719 41.196 12.968 1.00 48.54 C -HETATM 551 O3' M2G A 26 62.681 40.699 12.152 1.00 52.14 O -HETATM 552 C2' M2G A 26 63.273 42.477 13.644 1.00 47.40 C -HETATM 553 O2' M2G A 26 61.905 42.387 14.025 1.00 47.93 O -HETATM 554 C1' M2G A 26 64.147 42.470 14.901 1.00 46.92 C -HETATM 555 N9 M2G A 26 65.403 43.195 14.677 1.00 41.61 N -HETATM 556 C8 M2G A 26 66.657 42.687 14.400 1.00 45.40 C -HETATM 557 N7 M2G A 26 67.543 43.618 14.188 1.00 44.60 N -HETATM 558 C5 M2G A 26 66.836 44.807 14.371 1.00 43.23 C -HETATM 559 C6 M2G A 26 67.253 46.174 14.285 1.00 41.77 C -HETATM 560 O6 M2G A 26 68.372 46.637 14.008 1.00 45.23 O -HETATM 561 N1 M2G A 26 66.209 47.048 14.544 1.00 42.85 N -HETATM 562 C2 M2G A 26 64.926 46.678 14.840 1.00 42.16 C -HETATM 563 N2 M2G A 26 64.015 47.663 15.061 1.00 41.43 N -HETATM 564 N3 M2G A 26 64.531 45.410 14.927 1.00 42.18 N -HETATM 565 C4 M2G A 26 65.524 44.546 14.680 1.00 43.64 C -HETATM 566 CM1 M2G A 26 64.404 49.075 15.158 1.00 44.51 C -HETATM 567 CM2 M2G A 26 62.594 47.288 15.283 1.00 41.28 C -ATOM 568 P C A 27 62.860 40.709 10.569 1.00 53.96 P -ATOM 569 OP1 C A 27 61.690 39.909 10.056 1.00 58.78 O -ATOM 570 OP2 C A 27 64.244 40.343 10.165 1.00 54.14 O -ATOM 571 O5' C A 27 62.614 42.218 10.155 1.00 53.83 O -ATOM 572 C5' C A 27 61.437 42.899 10.561 1.00 51.71 C -ATOM 573 C4' C A 27 61.594 44.378 10.321 1.00 53.47 C -ATOM 574 O4' C A 27 62.476 44.955 11.330 1.00 51.31 O -ATOM 575 C3' C A 27 62.210 44.814 9.004 1.00 54.38 C -ATOM 576 O3' C A 27 61.256 44.865 7.943 1.00 60.47 O -ATOM 577 C2' C A 27 62.693 46.223 9.339 1.00 51.78 C -ATOM 578 O2' C A 27 61.640 47.167 9.301 1.00 51.18 O -ATOM 579 C1' C A 27 63.159 46.064 10.787 1.00 48.68 C -ATOM 580 N1 C A 27 64.612 45.818 10.877 1.00 42.59 N -ATOM 581 C2 C A 27 65.472 46.868 10.634 1.00 44.48 C -ATOM 582 O2 C A 27 64.981 47.978 10.348 1.00 42.73 O -ATOM 583 N3 C A 27 66.821 46.659 10.722 1.00 42.28 N -ATOM 584 C4 C A 27 67.275 45.452 11.056 1.00 43.75 C -ATOM 585 N4 C A 27 68.586 45.272 11.180 1.00 44.57 N -ATOM 586 C5 C A 27 66.402 44.364 11.291 1.00 44.20 C -ATOM 587 C6 C A 27 65.095 44.589 11.192 1.00 44.33 C -ATOM 588 P C A 28 61.715 44.551 6.429 1.00 61.60 P -ATOM 589 OP1 C A 28 60.464 44.441 5.640 1.00 62.15 O -ATOM 590 OP2 C A 28 62.648 43.401 6.479 1.00 61.61 O -ATOM 591 O5' C A 28 62.553 45.816 5.941 1.00 56.70 O -ATOM 592 C5' C A 28 61.910 47.047 5.647 1.00 57.75 C -ATOM 593 C4' C A 28 62.918 48.099 5.246 1.00 58.29 C -ATOM 594 O4' C A 28 63.719 48.476 6.402 1.00 56.80 O -ATOM 595 C3' C A 28 63.942 47.721 4.187 1.00 60.32 C -ATOM 596 O3' C A 28 63.466 47.779 2.838 1.00 64.19 O -ATOM 597 C2' C A 28 65.056 48.727 4.461 1.00 57.91 C -ATOM 598 O2' C A 28 64.774 50.025 3.952 1.00 56.60 O -ATOM 599 C1' C A 28 65.046 48.767 5.987 1.00 56.20 C -ATOM 600 N1 C A 28 65.958 47.725 6.532 1.00 51.41 N -ATOM 601 C2 C A 28 67.338 47.999 6.616 1.00 49.26 C -ATOM 602 O2 C A 28 67.761 49.119 6.240 1.00 45.60 O -ATOM 603 N3 C A 28 68.175 47.034 7.101 1.00 50.25 N -ATOM 604 C4 C A 28 67.676 45.854 7.493 1.00 50.21 C -ATOM 605 N4 C A 28 68.515 44.934 7.978 1.00 50.49 N -ATOM 606 C5 C A 28 66.284 45.560 7.412 1.00 50.83 C -ATOM 607 C6 C A 28 65.473 46.516 6.936 1.00 50.67 C -ATOM 608 P A A 29 64.134 46.810 1.715 1.00 65.77 P -ATOM 609 OP1 A A 29 63.389 47.109 0.457 1.00 67.04 O -ATOM 610 OP2 A A 29 64.179 45.395 2.219 1.00 63.95 O -ATOM 611 O5' A A 29 65.641 47.328 1.540 1.00 62.83 O -ATOM 612 C5' A A 29 65.903 48.647 0.972 1.00 63.87 C -ATOM 613 C4' A A 29 67.384 49.009 1.027 1.00 63.27 C -ATOM 614 O4' A A 29 67.815 49.121 2.412 1.00 62.56 O -ATOM 615 C3' A A 29 68.423 48.084 0.399 1.00 63.00 C -ATOM 616 O3' A A 29 68.576 48.226 -1.003 1.00 65.01 O -ATOM 617 C2' A A 29 69.702 48.526 1.092 1.00 61.38 C -ATOM 618 O2' A A 29 70.234 49.721 0.530 1.00 61.02 O -ATOM 619 C1' A A 29 69.196 48.789 2.509 1.00 59.63 C -ATOM 620 N9 A A 29 69.335 47.576 3.315 1.00 54.19 N -ATOM 621 C8 A A 29 68.378 46.647 3.653 1.00 54.48 C -ATOM 622 N7 A A 29 68.847 45.630 4.321 1.00 53.76 N -ATOM 623 C5 A A 29 70.198 45.923 4.448 1.00 52.14 C -ATOM 624 C6 A A 29 71.245 45.231 5.038 1.00 50.79 C -ATOM 625 N6 A A 29 71.082 44.066 5.687 1.00 50.54 N -ATOM 626 N1 A A 29 72.481 45.776 4.952 1.00 48.83 N -ATOM 627 C2 A A 29 72.620 46.942 4.329 1.00 48.49 C -ATOM 628 N3 A A 29 71.699 47.698 3.751 1.00 51.37 N -ATOM 629 C4 A A 29 70.502 47.119 3.845 1.00 50.75 C -ATOM 630 P G A 30 69.148 46.986 -1.875 1.00 63.15 P -ATOM 631 OP1 G A 30 68.830 47.365 -3.277 1.00 64.99 O -ATOM 632 OP2 G A 30 68.659 45.688 -1.323 1.00 61.44 O -ATOM 633 O5' G A 30 70.738 46.979 -1.648 1.00 64.00 O -ATOM 634 C5' G A 30 71.552 48.159 -1.889 1.00 63.25 C -ATOM 635 C4' G A 30 72.933 47.996 -1.281 1.00 63.56 C -ATOM 636 O4' G A 30 72.830 47.805 0.157 1.00 62.05 O -ATOM 637 C3' G A 30 73.716 46.785 -1.754 1.00 65.21 C -ATOM 638 O3' G A 30 74.380 47.055 -2.978 1.00 68.93 O -ATOM 639 C2' G A 30 74.690 46.532 -0.603 1.00 63.90 C -ATOM 640 O2' G A 30 75.815 47.379 -0.636 1.00 66.48 O -ATOM 641 C1' G A 30 73.839 46.903 0.605 1.00 60.48 C -ATOM 642 N9 G A 30 73.204 45.719 1.184 1.00 56.62 N -ATOM 643 C8 G A 30 71.872 45.376 1.155 1.00 55.59 C -ATOM 644 N7 G A 30 71.623 44.235 1.750 1.00 54.28 N -ATOM 645 C5 G A 30 72.868 43.798 2.203 1.00 52.26 C -ATOM 646 C6 G A 30 73.238 42.611 2.909 1.00 51.92 C -ATOM 647 O6 G A 30 72.512 41.677 3.315 1.00 48.72 O -ATOM 648 N1 G A 30 74.614 42.562 3.133 1.00 53.22 N -ATOM 649 C2 G A 30 75.513 43.524 2.738 1.00 52.55 C -ATOM 650 N2 G A 30 76.797 43.282 3.015 1.00 52.61 N -ATOM 651 N3 G A 30 75.180 44.635 2.106 1.00 52.73 N -ATOM 652 C4 G A 30 73.853 44.703 1.866 1.00 53.73 C -ATOM 653 P A A 31 74.530 45.886 -4.075 1.00 69.42 P -ATOM 654 OP1 A A 31 75.319 46.471 -5.195 1.00 71.00 O -ATOM 655 OP2 A A 31 73.193 45.303 -4.337 1.00 68.84 O -ATOM 656 O5' A A 31 75.405 44.785 -3.333 1.00 67.81 O -ATOM 657 C5' A A 31 76.782 45.018 -3.047 1.00 66.34 C -ATOM 658 C4' A A 31 77.346 43.848 -2.300 1.00 65.86 C -ATOM 659 O4' A A 31 76.688 43.760 -1.020 1.00 64.48 O -ATOM 660 C3' A A 31 77.123 42.485 -2.938 1.00 67.80 C -ATOM 661 O3' A A 31 78.102 42.185 -3.933 1.00 69.43 O -ATOM 662 C2' A A 31 77.166 41.543 -1.735 1.00 66.49 C -ATOM 663 O2' A A 31 78.476 41.202 -1.324 1.00 70.09 O -ATOM 664 C1' A A 31 76.518 42.403 -0.649 1.00 62.06 C -ATOM 665 N9 A A 31 75.083 42.164 -0.541 1.00 56.88 N -ATOM 666 C8 A A 31 74.083 42.881 -1.152 1.00 56.22 C -ATOM 667 N7 A A 31 72.877 42.454 -0.869 1.00 55.69 N -ATOM 668 C5 A A 31 73.093 41.379 -0.019 1.00 52.78 C -ATOM 669 C6 A A 31 72.210 40.498 0.642 1.00 53.56 C -ATOM 670 N6 A A 31 70.867 40.568 0.536 1.00 51.52 N -ATOM 671 N1 A A 31 72.757 39.533 1.428 1.00 53.95 N -ATOM 672 C2 A A 31 74.103 39.473 1.530 1.00 54.22 C -ATOM 673 N3 A A 31 75.027 40.244 0.958 1.00 53.01 N -ATOM 674 C4 A A 31 74.453 41.186 0.189 1.00 54.24 C -HETATM 675 N1 OMC A 32 74.486 38.301 -2.478 1.00 64.48 N -HETATM 676 C2 OMC A 32 73.347 37.833 -1.784 1.00 63.86 C -HETATM 677 N3 OMC A 32 72.174 38.492 -1.928 1.00 62.03 N -HETATM 678 C4 OMC A 32 72.103 39.570 -2.726 1.00 62.91 C -HETATM 679 C5 OMC A 32 73.242 40.067 -3.425 1.00 63.75 C -HETATM 680 C6 OMC A 32 74.401 39.413 -3.269 1.00 64.43 C -HETATM 681 O2 OMC A 32 73.450 36.817 -1.056 1.00 63.74 O -HETATM 682 N4 OMC A 32 70.914 40.189 -2.874 1.00 60.56 N -HETATM 683 C1' OMC A 32 75.756 37.560 -2.358 1.00 68.30 C -HETATM 684 C2' OMC A 32 75.912 36.485 -3.446 1.00 68.41 C -HETATM 685 O2' OMC A 32 76.521 35.341 -2.874 1.00 68.27 O -HETATM 686 CM2 OMC A 32 75.491 34.476 -2.439 1.00 68.09 C -HETATM 687 C3' OMC A 32 76.801 37.196 -4.464 1.00 69.68 C -HETATM 688 C4' OMC A 32 77.712 38.038 -3.579 1.00 69.87 C -HETATM 689 O4' OMC A 32 76.843 38.468 -2.493 1.00 69.46 O -HETATM 690 O3' OMC A 32 77.529 36.305 -5.304 1.00 71.71 O -HETATM 691 C5' OMC A 32 78.349 39.239 -4.237 1.00 68.92 C -HETATM 692 O5' OMC A 32 77.359 40.004 -4.930 1.00 69.40 O -HETATM 693 P OMC A 32 77.644 41.515 -5.330 1.00 70.88 P -HETATM 694 OP1 OMC A 32 78.813 41.581 -6.239 1.00 71.33 O -HETATM 695 OP2 OMC A 32 76.360 42.128 -5.750 1.00 69.87 O -ATOM 696 P U A 33 76.971 35.962 -6.783 1.00 72.91 P -ATOM 697 OP1 U A 33 78.044 35.151 -7.420 1.00 73.35 O -ATOM 698 OP2 U A 33 76.437 37.170 -7.490 1.00 71.97 O -ATOM 699 O5' U A 33 75.699 35.053 -6.505 1.00 71.09 O -ATOM 700 C5' U A 33 75.822 33.741 -5.951 1.00 71.16 C -ATOM 701 C4' U A 33 74.457 33.095 -5.870 1.00 72.48 C -ATOM 702 O4' U A 33 73.655 33.729 -4.828 1.00 73.47 O -ATOM 703 C3' U A 33 73.601 33.208 -7.129 1.00 72.70 C -ATOM 704 O3' U A 33 73.935 32.212 -8.110 1.00 70.79 O -ATOM 705 C2' U A 33 72.190 33.041 -6.575 1.00 72.85 C -ATOM 706 O2' U A 33 71.917 31.668 -6.340 1.00 73.80 O -ATOM 707 C1' U A 33 72.289 33.769 -5.226 1.00 72.04 C -ATOM 708 N1 U A 33 71.847 35.177 -5.291 1.00 69.22 N -ATOM 709 C2 U A 33 70.504 35.476 -4.990 1.00 67.66 C -ATOM 710 O2 U A 33 69.696 34.637 -4.613 1.00 66.73 O -ATOM 711 N3 U A 33 70.155 36.799 -5.139 1.00 64.32 N -ATOM 712 C4 U A 33 70.975 37.841 -5.535 1.00 64.94 C -ATOM 713 O4 U A 33 70.494 38.966 -5.720 1.00 60.96 O -ATOM 714 C5 U A 33 72.339 37.462 -5.787 1.00 65.88 C -ATOM 715 C6 U A 33 72.718 36.181 -5.660 1.00 68.66 C -HETATM 716 P OMG A 34 73.785 32.556 -9.678 1.00 71.12 P -HETATM 717 OP1 OMG A 34 73.921 31.249 -10.387 1.00 68.06 O -HETATM 718 OP2 OMG A 34 74.725 33.685 -10.014 1.00 67.66 O -HETATM 719 O5' OMG A 34 72.274 33.065 -9.810 1.00 65.26 O -HETATM 720 C5' OMG A 34 71.764 33.656 -11.016 1.00 64.26 C -HETATM 721 C4' OMG A 34 70.295 33.326 -11.163 1.00 64.62 C -HETATM 722 O4' OMG A 34 70.126 31.890 -11.328 1.00 63.80 O -HETATM 723 C3' OMG A 34 69.463 33.672 -9.939 1.00 65.81 C -HETATM 724 O3' OMG A 34 69.094 35.051 -9.965 1.00 67.70 O -HETATM 725 C2' OMG A 34 68.311 32.644 -9.969 1.00 64.60 C -HETATM 726 O2' OMG A 34 67.083 32.909 -10.666 1.00 63.66 O -HETATM 727 CM2 OMG A 34 67.294 33.412 -11.976 1.00 64.30 C -HETATM 728 C1' OMG A 34 68.999 31.433 -10.593 1.00 61.80 C -HETATM 729 N9 OMG A 34 69.429 30.396 -9.649 1.00 59.16 N -HETATM 730 C8 OMG A 34 70.718 29.977 -9.388 1.00 57.76 C -HETATM 731 N7 OMG A 34 70.774 28.948 -8.579 1.00 56.91 N -HETATM 732 C5 OMG A 34 69.441 28.691 -8.266 1.00 58.76 C -HETATM 733 C6 OMG A 34 68.866 27.676 -7.438 1.00 60.12 C -HETATM 734 O6 OMG A 34 69.451 26.785 -6.793 1.00 60.12 O -HETATM 735 N1 OMG A 34 67.469 27.777 -7.395 1.00 59.19 N -HETATM 736 C2 OMG A 34 66.720 28.751 -8.040 1.00 59.35 C -HETATM 737 N2 OMG A 34 65.376 28.719 -7.843 1.00 56.71 N -HETATM 738 N3 OMG A 34 67.250 29.698 -8.816 1.00 58.06 N -HETATM 739 C4 OMG A 34 68.602 29.600 -8.889 1.00 58.63 C -ATOM 740 P A A 35 69.287 35.959 -8.637 1.00 69.94 P -ATOM 741 OP1 A A 35 68.963 37.372 -8.988 1.00 66.80 O -ATOM 742 OP2 A A 35 70.613 35.629 -8.027 1.00 67.49 O -ATOM 743 O5' A A 35 68.138 35.409 -7.674 1.00 69.12 O -ATOM 744 C5' A A 35 66.791 35.233 -8.158 1.00 71.95 C -ATOM 745 C4' A A 35 65.999 34.348 -7.216 1.00 73.29 C -ATOM 746 O4' A A 35 66.330 32.957 -7.426 1.00 71.52 O -ATOM 747 C3' A A 35 66.228 34.575 -5.733 1.00 75.03 C -ATOM 748 O3' A A 35 65.477 35.689 -5.246 1.00 79.27 O -ATOM 749 C2' A A 35 65.806 33.241 -5.122 1.00 73.35 C -ATOM 750 O2' A A 35 64.415 33.130 -4.902 1.00 73.82 O -ATOM 751 C1' A A 35 66.202 32.251 -6.217 1.00 69.82 C -ATOM 752 N9 A A 35 67.458 31.568 -5.953 1.00 66.95 N -ATOM 753 C8 A A 35 68.714 31.908 -6.382 1.00 65.90 C -ATOM 754 N7 A A 35 69.650 31.095 -5.969 1.00 63.58 N -ATOM 755 C5 A A 35 68.964 30.158 -5.217 1.00 64.51 C -ATOM 756 C6 A A 35 69.394 29.030 -4.505 1.00 64.64 C -ATOM 757 N6 A A 35 70.676 28.646 -4.442 1.00 64.41 N -ATOM 758 N1 A A 35 68.454 28.302 -3.853 1.00 64.67 N -ATOM 759 C2 A A 35 67.173 28.694 -3.936 1.00 64.93 C -ATOM 760 N3 A A 35 66.650 29.737 -4.582 1.00 64.37 N -ATOM 761 C4 A A 35 67.612 30.435 -5.203 1.00 64.99 C -ATOM 762 P A A 36 66.113 36.647 -4.115 1.00 81.67 P -ATOM 763 OP1 A A 36 65.045 37.623 -3.738 1.00 81.59 O -ATOM 764 OP2 A A 36 67.432 37.156 -4.600 1.00 82.66 O -ATOM 765 O5' A A 36 66.374 35.639 -2.911 1.00 83.98 O -ATOM 766 C5' A A 36 65.302 34.813 -2.451 1.00 87.71 C -ATOM 767 C4' A A 36 65.801 33.698 -1.565 1.00 90.67 C -ATOM 768 O4' A A 36 66.568 32.696 -2.288 1.00 89.82 O -ATOM 769 C3' A A 36 66.712 33.999 -0.388 1.00 92.78 C -ATOM 770 O3' A A 36 66.031 34.644 0.701 1.00 97.07 O -ATOM 771 C2' A A 36 67.162 32.587 0.010 1.00 91.11 C -ATOM 772 O2' A A 36 66.278 31.932 0.896 1.00 92.17 O -ATOM 773 C1' A A 36 67.143 31.833 -1.328 1.00 88.90 C -ATOM 774 N9 A A 36 68.488 31.414 -1.719 1.00 85.94 N -ATOM 775 C8 A A 36 69.437 32.000 -2.530 1.00 84.74 C -ATOM 776 N7 A A 36 70.588 31.361 -2.537 1.00 83.82 N -ATOM 777 C5 A A 36 70.369 30.267 -1.700 1.00 84.29 C -ATOM 778 C6 A A 36 71.195 29.192 -1.278 1.00 84.05 C -ATOM 779 N6 A A 36 72.462 29.017 -1.673 1.00 85.59 N -ATOM 780 N1 A A 36 70.658 28.283 -0.430 1.00 83.44 N -ATOM 781 C2 A A 36 69.385 28.429 -0.052 1.00 82.14 C -ATOM 782 N3 A A 36 68.512 29.376 -0.383 1.00 82.89 N -ATOM 783 C4 A A 36 69.074 30.277 -1.213 1.00 84.44 C -HETATM 784 P YYG A 37 66.875 35.460 1.815 1.00 99.01 P -HETATM 785 OP1 YYG A 37 65.932 36.421 2.473 1.00 99.27 O -HETATM 786 OP2 YYG A 37 68.123 35.981 1.180 1.00 99.22 O -HETATM 787 O5' YYG A 37 67.311 34.330 2.856 1.00 96.96 O -HETATM 788 C5' YYG A 37 66.323 33.509 3.519 1.00 95.27 C -HETATM 789 C4' YYG A 37 66.976 32.279 4.107 1.00 94.30 C -HETATM 790 O4' YYG A 37 67.424 31.399 3.039 1.00 94.11 O -HETATM 791 C3' YYG A 37 68.238 32.545 4.908 1.00 94.74 C -HETATM 792 O3' YYG A 37 68.016 32.978 6.242 1.00 95.58 O -HETATM 793 C2' YYG A 37 68.983 31.220 4.830 1.00 94.21 C -HETATM 794 O2' YYG A 37 68.545 30.264 5.774 1.00 94.06 O -HETATM 795 C1' YYG A 37 68.645 30.761 3.410 1.00 93.08 C -HETATM 796 N9 YYG A 37 69.698 31.144 2.464 1.00 90.90 N -HETATM 797 C8 YYG A 37 69.640 32.153 1.532 1.00 89.85 C -HETATM 798 N7 YYG A 37 70.739 32.287 0.844 1.00 89.86 N -HETATM 799 C5 YYG A 37 71.580 31.301 1.340 1.00 89.89 C -HETATM 800 C6 YYG A 37 72.913 30.962 0.974 1.00 90.32 C -HETATM 801 O6 YYG A 37 73.618 31.473 0.097 1.00 89.77 O -HETATM 802 N1 YYG A 37 73.405 29.912 1.754 1.00 91.04 N -HETATM 803 C2 YYG A 37 72.723 29.290 2.751 1.00 90.80 C -HETATM 804 N2 YYG A 37 73.444 28.355 3.405 1.00 90.89 N -HETATM 805 N3 YYG A 37 71.471 29.563 3.082 1.00 90.20 N -HETATM 806 C3 YYG A 37 70.758 28.811 4.134 1.00 89.88 C -HETATM 807 C4 YYG A 37 70.959 30.583 2.344 1.00 90.19 C -HETATM 808 C10 YYG A 37 75.897 27.876 3.472 1.00 91.27 C -HETATM 809 C11 YYG A 37 74.717 28.526 2.928 1.00 92.18 C -HETATM 810 C12 YYG A 37 74.703 29.466 1.794 1.00 92.82 C -HETATM 811 C13 YYG A 37 75.894 29.679 0.821 1.00 95.17 C -HETATM 812 C14 YYG A 37 75.821 28.497 -0.184 1.00 98.02 C -HETATM 813 C15 YYG A 37 76.173 28.762 -1.668 1.00 99.84 C -HETATM 814 C16 YYG A 37 75.991 27.380 -2.269 1.00 99.97 C -HETATM 815 O17 YYG A 37 74.838 26.920 -2.376 1.00100.19 O -HETATM 816 O18 YYG A 37 76.976 26.693 -2.657 1.00100.19 O -HETATM 817 C19 YYG A 37 77.769 27.170 -3.764 1.00 99.79 C -HETATM 818 N20 YYG A 37 75.234 29.792 -2.267 1.00100.19 N -HETATM 819 C21 YYG A 37 75.173 30.151 -3.610 1.00100.19 C -HETATM 820 O22 YYG A 37 74.112 30.084 -4.264 1.00100.19 O -HETATM 821 O23 YYG A 37 76.221 30.547 -4.170 1.00100.19 O -HETATM 822 C24 YYG A 37 76.863 31.711 -3.637 1.00 99.34 C -ATOM 823 P A A 38 69.075 33.984 6.915 1.00 95.95 P -ATOM 824 OP1 A A 38 68.607 34.325 8.279 1.00 96.86 O -ATOM 825 OP2 A A 38 69.344 35.071 5.940 1.00 96.06 O -ATOM 826 O5' A A 38 70.393 33.112 7.051 1.00 93.01 O -ATOM 827 C5' A A 38 70.417 31.929 7.859 1.00 91.33 C -ATOM 828 C4' A A 38 71.783 31.310 7.804 1.00 90.73 C -ATOM 829 O4' A A 38 72.019 30.786 6.472 1.00 89.61 O -ATOM 830 C3' A A 38 72.876 32.339 8.008 1.00 90.95 C -ATOM 831 O3' A A 38 73.107 32.623 9.369 1.00 92.09 O -ATOM 832 C2' A A 38 74.046 31.768 7.218 1.00 90.07 C -ATOM 833 O2' A A 38 74.791 30.775 7.903 1.00 89.63 O -ATOM 834 C1' A A 38 73.308 31.178 6.015 1.00 88.20 C -ATOM 835 N9 A A 38 73.101 32.188 4.971 1.00 84.93 N -ATOM 836 C8 A A 38 71.911 32.814 4.660 1.00 83.84 C -ATOM 837 N7 A A 38 72.004 33.675 3.679 1.00 82.59 N -ATOM 838 C5 A A 38 73.344 33.617 3.312 1.00 82.67 C -ATOM 839 C6 A A 38 74.081 34.292 2.315 1.00 81.67 C -ATOM 840 N6 A A 38 73.539 35.181 1.471 1.00 80.44 N -ATOM 841 N1 A A 38 75.404 34.015 2.214 1.00 80.84 N -ATOM 842 C2 A A 38 75.938 33.108 3.055 1.00 81.31 C -ATOM 843 N3 A A 38 75.346 32.402 4.026 1.00 82.09 N -ATOM 844 C4 A A 38 74.035 32.708 4.104 1.00 83.08 C -HETATM 845 N1 PSU A 39 74.080 36.066 5.459 1.00 75.82 N -HETATM 846 C2 PSU A 39 74.415 36.835 4.354 1.00 75.59 C -HETATM 847 N3 PSU A 39 75.735 36.769 3.984 1.00 76.29 N -HETATM 848 C4 PSU A 39 76.728 36.038 4.591 1.00 77.28 C -HETATM 849 C5 PSU A 39 76.307 35.280 5.732 1.00 77.93 C -HETATM 850 C6 PSU A 39 75.025 35.316 6.112 1.00 76.07 C -HETATM 851 O2 PSU A 39 73.605 37.525 3.749 1.00 75.80 O -HETATM 852 O4 PSU A 39 77.875 36.079 4.134 1.00 77.81 O -HETATM 853 C1' PSU A 39 77.325 34.455 6.488 1.00 79.85 C -HETATM 854 C2' PSU A 39 78.240 35.315 7.366 1.00 80.79 C -HETATM 855 O2' PSU A 39 79.550 34.775 7.399 1.00 79.82 O -HETATM 856 C3' PSU A 39 77.509 35.235 8.700 1.00 81.32 C -HETATM 857 C4' PSU A 39 77.034 33.800 8.726 1.00 83.30 C -HETATM 858 O3' PSU A 39 78.312 35.525 9.823 1.00 80.38 O -HETATM 859 O4' PSU A 39 76.648 33.545 7.349 1.00 81.10 O -HETATM 860 C5' PSU A 39 75.867 33.557 9.646 1.00 86.38 C -HETATM 861 O5' PSU A 39 74.796 34.470 9.341 1.00 90.31 O -HETATM 862 P PSU A 39 73.308 34.151 9.814 1.00 92.76 P -HETATM 863 OP1 PSU A 39 73.270 34.200 11.303 1.00 93.12 O -HETATM 864 OP2 PSU A 39 72.370 34.998 9.024 1.00 92.11 O -HETATM 865 P 5MC A 40 78.152 36.942 10.553 1.00 79.24 P -HETATM 866 OP1 5MC A 40 79.021 36.942 11.759 1.00 78.31 O -HETATM 867 OP2 5MC A 40 76.685 37.167 10.693 1.00 80.02 O -HETATM 868 O5' 5MC A 40 78.720 37.994 9.494 1.00 76.52 O -HETATM 869 C5' 5MC A 40 80.116 38.022 9.141 1.00 72.60 C -HETATM 870 C4' 5MC A 40 80.351 38.970 7.985 1.00 69.92 C -HETATM 871 O4' 5MC A 40 79.612 38.525 6.814 1.00 68.54 O -HETATM 872 C3' 5MC A 40 79.877 40.397 8.200 1.00 68.47 C -HETATM 873 O3' 5MC A 40 80.825 41.181 8.913 1.00 66.73 O -HETATM 874 C2' 5MC A 40 79.663 40.906 6.778 1.00 69.16 C -HETATM 875 O2' 5MC A 40 80.841 41.385 6.165 1.00 68.77 O -HETATM 876 C1' 5MC A 40 79.168 39.648 6.065 1.00 67.58 C -HETATM 877 N1 5MC A 40 77.695 39.634 6.019 1.00 65.59 N -HETATM 878 C2 5MC A 40 77.041 40.408 5.050 1.00 63.72 C -HETATM 879 O2 5MC A 40 77.718 41.074 4.247 1.00 61.25 O -HETATM 880 N3 5MC A 40 75.695 40.421 5.017 1.00 63.28 N -HETATM 881 C4 5MC A 40 74.995 39.705 5.898 1.00 62.84 C -HETATM 882 N4 5MC A 40 73.662 39.740 5.803 1.00 62.95 N -HETATM 883 C5 5MC A 40 75.630 38.920 6.903 1.00 63.44 C -HETATM 884 C6 5MC A 40 76.968 38.900 6.919 1.00 64.81 C -HETATM 885 CM5 5MC A 40 74.837 38.153 7.923 1.00 63.46 C -ATOM 886 P U A 41 80.313 42.447 9.767 1.00 63.29 P -ATOM 887 OP1 U A 41 81.427 42.965 10.609 1.00 65.66 O -ATOM 888 OP2 U A 41 79.049 42.016 10.412 1.00 63.65 O -ATOM 889 O5' U A 41 79.984 43.552 8.669 1.00 62.24 O -ATOM 890 C5' U A 41 81.036 44.143 7.918 1.00 56.79 C -ATOM 891 C4' U A 41 80.498 45.168 6.953 1.00 56.45 C -ATOM 892 O4' U A 41 79.680 44.526 5.942 1.00 53.37 O -ATOM 893 C3' U A 41 79.592 46.251 7.508 1.00 54.69 C -ATOM 894 O3' U A 41 80.283 47.292 8.160 1.00 55.80 O -ATOM 895 C2' U A 41 78.887 46.737 6.251 1.00 52.98 C -ATOM 896 O2' U A 41 79.686 47.539 5.407 1.00 54.28 O -ATOM 897 C1' U A 41 78.651 45.424 5.527 1.00 49.85 C -ATOM 898 N1 U A 41 77.358 44.851 5.928 1.00 45.19 N -ATOM 899 C2 U A 41 76.197 45.430 5.430 1.00 41.52 C -ATOM 900 O2 U A 41 76.190 46.418 4.723 1.00 42.41 O -ATOM 901 N3 U A 41 75.046 44.808 5.803 1.00 41.65 N -ATOM 902 C4 U A 41 74.928 43.710 6.596 1.00 40.75 C -ATOM 903 O4 U A 41 73.826 43.203 6.735 1.00 49.24 O -ATOM 904 C5 U A 41 76.154 43.186 7.099 1.00 43.67 C -ATOM 905 C6 U A 41 77.302 43.767 6.753 1.00 41.90 C -ATOM 906 P G A 42 79.705 47.861 9.545 1.00 53.54 P -ATOM 907 OP1 G A 42 80.846 48.577 10.148 1.00 56.88 O -ATOM 908 OP2 G A 42 79.060 46.769 10.292 1.00 47.65 O -ATOM 909 O5' G A 42 78.638 48.930 9.059 1.00 51.64 O -ATOM 910 C5' G A 42 79.001 49.877 8.054 1.00 51.41 C -ATOM 911 C4' G A 42 77.769 50.433 7.372 1.00 54.00 C -ATOM 912 O4' G A 42 77.032 49.365 6.704 1.00 51.14 O -ATOM 913 C3' G A 42 76.726 51.067 8.272 1.00 53.82 C -ATOM 914 O3' G A 42 77.060 52.389 8.660 1.00 57.90 O -ATOM 915 C2' G A 42 75.480 51.029 7.397 1.00 53.12 C -ATOM 916 O2' G A 42 75.444 52.122 6.489 1.00 55.26 O -ATOM 917 C1' G A 42 75.657 49.688 6.671 1.00 49.13 C -ATOM 918 N9 G A 42 74.906 48.601 7.302 1.00 44.46 N -ATOM 919 C8 G A 42 75.381 47.535 8.030 1.00 41.11 C -ATOM 920 N7 G A 42 74.431 46.730 8.433 1.00 41.58 N -ATOM 921 C5 G A 42 73.265 47.311 7.951 1.00 42.30 C -ATOM 922 C6 G A 42 71.901 46.887 8.049 1.00 39.56 C -ATOM 923 O6 G A 42 71.457 45.892 8.572 1.00 41.46 O -ATOM 924 N1 G A 42 71.044 47.776 7.421 1.00 40.73 N -ATOM 925 C2 G A 42 71.439 48.906 6.760 1.00 39.14 C -ATOM 926 N2 G A 42 70.481 49.648 6.204 1.00 43.75 N -ATOM 927 N3 G A 42 72.696 49.297 6.643 1.00 42.69 N -ATOM 928 C4 G A 42 73.544 48.463 7.263 1.00 41.15 C -ATOM 929 P G A 43 76.348 53.024 9.953 1.00 59.25 P -ATOM 930 OP1 G A 43 76.997 54.350 10.246 1.00 56.83 O -ATOM 931 OP2 G A 43 76.330 51.946 10.985 1.00 53.33 O -ATOM 932 O5' G A 43 74.844 53.245 9.472 1.00 55.31 O -ATOM 933 C5' G A 43 74.543 54.211 8.454 1.00 54.14 C -ATOM 934 C4' G A 43 73.059 54.264 8.204 1.00 51.95 C -ATOM 935 O4' G A 43 72.595 52.976 7.736 1.00 49.20 O -ATOM 936 C3' G A 43 72.190 54.541 9.414 1.00 53.09 C -ATOM 937 O3' G A 43 72.143 55.927 9.696 1.00 58.30 O -ATOM 938 C2' G A 43 70.852 53.982 8.963 1.00 50.69 C -ATOM 939 O2' G A 43 70.277 54.842 8.008 1.00 55.19 O -ATOM 940 C1' G A 43 71.295 52.730 8.219 1.00 46.94 C -ATOM 941 N9 G A 43 71.350 51.546 9.071 1.00 44.87 N -ATOM 942 C8 G A 43 72.451 50.993 9.658 1.00 41.57 C -ATOM 943 N7 G A 43 72.182 49.898 10.321 1.00 41.08 N -ATOM 944 C5 G A 43 70.826 49.729 10.161 1.00 40.57 C -ATOM 945 C6 G A 43 69.965 48.713 10.615 1.00 40.78 C -ATOM 946 O6 G A 43 70.230 47.688 11.221 1.00 38.22 O -ATOM 947 N1 G A 43 68.652 48.964 10.259 1.00 41.30 N -ATOM 948 C2 G A 43 68.217 50.037 9.555 1.00 42.51 C -ATOM 949 N2 G A 43 66.869 50.119 9.354 1.00 42.42 N -ATOM 950 N3 G A 43 69.008 50.969 9.090 1.00 44.65 N -ATOM 951 C4 G A 43 70.291 50.756 9.425 1.00 44.20 C -ATOM 952 P A A 44 71.830 56.434 11.191 1.00 59.72 P -ATOM 953 OP1 A A 44 72.143 57.887 11.179 1.00 60.18 O -ATOM 954 OP2 A A 44 72.477 55.542 12.203 1.00 59.03 O -ATOM 955 O5' A A 44 70.251 56.220 11.341 1.00 61.19 O -ATOM 956 C5' A A 44 69.317 56.879 10.465 1.00 59.15 C -ATOM 957 C4' A A 44 67.971 56.191 10.523 1.00 58.59 C -ATOM 958 O4' A A 44 68.135 54.794 10.173 1.00 58.70 O -ATOM 959 C3' A A 44 67.277 56.140 11.871 1.00 58.67 C -ATOM 960 O3' A A 44 66.523 57.316 12.123 1.00 60.86 O -ATOM 961 C2' A A 44 66.365 54.931 11.744 1.00 56.86 C -ATOM 962 O2' A A 44 65.162 55.206 11.061 1.00 56.94 O -ATOM 963 C1' A A 44 67.208 53.996 10.887 1.00 54.14 C -ATOM 964 N9 A A 44 67.970 53.042 11.685 1.00 47.88 N -ATOM 965 C8 A A 44 69.290 53.122 12.063 1.00 44.83 C -ATOM 966 N7 A A 44 69.697 52.091 12.767 1.00 43.37 N -ATOM 967 C5 A A 44 68.570 51.276 12.856 1.00 41.45 C -ATOM 968 C6 A A 44 68.345 50.029 13.433 1.00 42.09 C -ATOM 969 N6 A A 44 69.278 49.331 14.092 1.00 45.08 N -ATOM 970 N1 A A 44 67.101 49.482 13.313 1.00 42.78 N -ATOM 971 C2 A A 44 66.176 50.170 12.653 1.00 41.91 C -ATOM 972 N3 A A 44 66.268 51.351 12.075 1.00 40.34 N -ATOM 973 C4 A A 44 67.500 51.858 12.203 1.00 45.75 C -ATOM 974 P G A 45 66.470 57.914 13.620 1.00 58.58 P -ATOM 975 OP1 G A 45 65.444 58.996 13.659 1.00 60.46 O -ATOM 976 OP2 G A 45 67.862 58.228 14.011 1.00 57.19 O -ATOM 977 O5' G A 45 65.905 56.683 14.444 1.00 57.67 O -ATOM 978 C5' G A 45 64.533 56.287 14.311 1.00 52.30 C -ATOM 979 C4' G A 45 64.255 55.158 15.248 1.00 50.49 C -ATOM 980 O4' G A 45 65.017 54.002 14.829 1.00 50.44 O -ATOM 981 C3' G A 45 64.685 55.408 16.681 1.00 49.36 C -ATOM 982 O3' G A 45 63.616 56.059 17.359 1.00 51.42 O -ATOM 983 C2' G A 45 64.894 53.991 17.190 1.00 48.83 C -ATOM 984 O2' G A 45 63.645 53.382 17.453 1.00 45.60 O -ATOM 985 C1' G A 45 65.456 53.277 15.954 1.00 45.24 C -ATOM 986 N9 G A 45 66.920 53.202 15.909 1.00 41.15 N -ATOM 987 C8 G A 45 67.772 54.149 15.386 1.00 40.45 C -ATOM 988 N7 G A 45 69.031 53.833 15.507 1.00 39.19 N -ATOM 989 C5 G A 45 69.014 52.601 16.134 1.00 35.16 C -ATOM 990 C6 G A 45 70.070 51.816 16.551 1.00 38.09 C -ATOM 991 O6 G A 45 71.292 52.028 16.410 1.00 39.62 O -ATOM 992 N1 G A 45 69.636 50.685 17.196 1.00 37.05 N -ATOM 993 C2 G A 45 68.338 50.332 17.390 1.00 38.47 C -ATOM 994 N2 G A 45 68.164 49.150 17.996 1.00 39.48 N -ATOM 995 N3 G A 45 67.301 51.072 17.004 1.00 37.37 N -ATOM 996 C4 G A 45 67.719 52.193 16.390 1.00 36.46 C -HETATM 997 P 7MG A 46 63.905 57.326 18.310 1.00 53.01 P -HETATM 998 OP1 7MG A 46 62.558 57.883 18.619 1.00 54.84 O -HETATM 999 OP2 7MG A 46 64.951 58.232 17.766 1.00 52.60 O -HETATM 1000 O5' 7MG A 46 64.457 56.673 19.662 1.00 50.92 O -HETATM 1001 C5' 7MG A 46 63.673 55.697 20.380 1.00 47.09 C -HETATM 1002 C4' 7MG A 46 63.911 55.833 21.859 1.00 45.87 C -HETATM 1003 O4' 7MG A 46 65.276 55.388 22.160 1.00 44.37 O -HETATM 1004 C3' 7MG A 46 63.810 57.269 22.378 1.00 44.64 C -HETATM 1005 O3' 7MG A 46 63.177 57.259 23.652 1.00 47.38 O -HETATM 1006 C2' 7MG A 46 65.280 57.700 22.484 1.00 44.78 C -HETATM 1007 O2' 7MG A 46 65.577 58.744 23.387 1.00 43.73 O -HETATM 1008 C1' 7MG A 46 65.949 56.384 22.900 1.00 39.69 C -HETATM 1009 N9 7MG A 46 67.386 56.266 22.628 1.00 35.94 N -HETATM 1010 C8 7MG A 46 68.201 57.146 21.945 1.00 35.57 C -HETATM 1011 N7 7MG A 46 69.429 56.680 21.823 1.00 35.71 N -HETATM 1012 C5 7MG A 46 69.423 55.456 22.475 1.00 30.85 C -HETATM 1013 C6 7MG A 46 70.472 54.529 22.704 1.00 32.44 C -HETATM 1014 O6 7MG A 46 71.653 54.665 22.404 1.00 34.18 O -HETATM 1015 N1 7MG A 46 70.035 53.405 23.371 1.00 27.06 N -HETATM 1016 C2 7MG A 46 68.726 53.216 23.821 1.00 28.72 C -HETATM 1017 N2 7MG A 46 68.413 52.076 24.386 1.00 30.51 N -HETATM 1018 N3 7MG A 46 67.782 54.113 23.692 1.00 29.24 N -HETATM 1019 C4 7MG A 46 68.183 55.188 22.989 1.00 30.11 C -HETATM 1020 CM7 7MG A 46 70.529 57.362 21.130 1.00 35.54 C -ATOM 1021 P U A 47 61.607 57.698 23.777 1.00 47.19 P -ATOM 1022 OP1 U A 47 60.804 56.464 23.970 1.00 48.54 O -ATOM 1023 OP2 U A 47 61.264 58.639 22.661 1.00 50.14 O -ATOM 1024 O5' U A 47 61.587 58.598 25.089 1.00 45.96 O -ATOM 1025 C5' U A 47 62.341 59.800 25.124 1.00 48.85 C -ATOM 1026 C4' U A 47 62.482 60.255 26.545 1.00 50.43 C -ATOM 1027 O4' U A 47 61.241 60.814 27.040 1.00 50.06 O -ATOM 1028 C3' U A 47 62.833 59.116 27.493 1.00 49.46 C -ATOM 1029 O3' U A 47 63.658 59.705 28.465 1.00 50.38 O -ATOM 1030 C2' U A 47 61.488 58.710 28.088 1.00 48.84 C -ATOM 1031 O2' U A 47 61.620 58.065 29.342 1.00 41.07 O -ATOM 1032 C1' U A 47 60.798 60.075 28.167 1.00 50.55 C -ATOM 1033 N1 U A 47 59.332 60.087 28.149 1.00 54.98 N -ATOM 1034 C2 U A 47 58.686 60.797 29.157 1.00 56.81 C -ATOM 1035 O2 U A 47 59.281 61.400 30.035 1.00 56.24 O -ATOM 1036 N3 U A 47 57.319 60.784 29.079 1.00 58.14 N -ATOM 1037 C4 U A 47 56.552 60.165 28.123 1.00 58.07 C -ATOM 1038 O4 U A 47 55.332 60.325 28.140 1.00 59.44 O -ATOM 1039 C5 U A 47 57.289 59.452 27.121 1.00 57.49 C -ATOM 1040 C6 U A 47 58.613 59.436 27.164 1.00 55.97 C -ATOM 1041 P C A 48 65.235 59.648 28.260 1.00 51.91 P -ATOM 1042 OP1 C A 48 65.823 60.627 29.208 1.00 48.27 O -ATOM 1043 OP2 C A 48 65.455 59.769 26.780 1.00 53.23 O -ATOM 1044 O5' C A 48 65.585 58.155 28.696 1.00 48.16 O -ATOM 1045 C5' C A 48 65.553 57.821 30.068 1.00 37.25 C -ATOM 1046 C4' C A 48 66.046 56.424 30.251 1.00 33.96 C -ATOM 1047 O4' C A 48 67.242 56.203 29.430 1.00 33.29 O -ATOM 1048 C3' C A 48 66.457 56.168 31.682 1.00 32.27 C -ATOM 1049 O3' C A 48 66.149 54.821 32.011 1.00 29.89 O -ATOM 1050 C2' C A 48 67.972 56.366 31.634 1.00 27.98 C -ATOM 1051 O2' C A 48 68.646 55.696 32.665 1.00 27.27 O -ATOM 1052 C1' C A 48 68.291 55.799 30.245 1.00 27.98 C -ATOM 1053 N1 C A 48 69.554 56.279 29.660 1.00 23.61 N -ATOM 1054 C2 C A 48 70.690 55.421 29.693 1.00 24.90 C -ATOM 1055 O2 C A 48 70.567 54.326 30.181 1.00 24.38 O -ATOM 1056 N3 C A 48 71.884 55.875 29.215 1.00 23.05 N -ATOM 1057 C4 C A 48 71.964 57.127 28.722 1.00 24.65 C -ATOM 1058 N4 C A 48 73.163 57.592 28.288 1.00 21.79 N -ATOM 1059 C5 C A 48 70.843 57.978 28.653 1.00 27.10 C -ATOM 1060 C6 C A 48 69.665 57.518 29.131 1.00 23.05 C -HETATM 1061 P 5MC A 49 65.638 54.464 33.461 1.00 31.61 P -HETATM 1062 OP1 5MC A 49 66.252 55.251 34.624 1.00 26.54 O -HETATM 1063 OP2 5MC A 49 65.643 52.989 33.540 1.00 33.43 O -HETATM 1064 O5' 5MC A 49 64.126 54.972 33.441 1.00 31.88 O -HETATM 1065 C5' 5MC A 49 63.204 54.605 32.392 1.00 32.68 C -HETATM 1066 C4' 5MC A 49 61.796 55.006 32.810 1.00 30.80 C -HETATM 1067 O4' 5MC A 49 61.292 54.110 33.848 1.00 32.40 O -HETATM 1068 C3' 5MC A 49 61.745 56.381 33.468 1.00 31.44 C -HETATM 1069 O3' 5MC A 49 61.666 57.398 32.483 1.00 31.25 O -HETATM 1070 C2' 5MC A 49 60.485 56.287 34.312 1.00 34.62 C -HETATM 1071 O2' 5MC A 49 59.414 56.469 33.417 1.00 35.41 O -HETATM 1072 C1' 5MC A 49 60.568 54.849 34.825 1.00 33.10 C -HETATM 1073 N1 5MC A 49 61.331 54.787 36.102 1.00 32.34 N -HETATM 1074 C2 5MC A 49 60.737 55.340 37.271 1.00 32.42 C -HETATM 1075 O2 5MC A 49 59.568 55.832 37.197 1.00 28.24 O -HETATM 1076 N3 5MC A 49 61.420 55.348 38.428 1.00 29.50 N -HETATM 1077 C4 5MC A 49 62.626 54.785 38.503 1.00 32.97 C -HETATM 1078 N4 5MC A 49 63.188 54.744 39.702 1.00 28.75 N -HETATM 1079 C5 5MC A 49 63.270 54.215 37.358 1.00 34.81 C -HETATM 1080 C6 5MC A 49 62.583 54.243 36.161 1.00 33.69 C -HETATM 1081 CM5 5MC A 49 64.655 53.581 37.465 1.00 34.52 C -ATOM 1082 P U A 50 62.421 58.828 32.744 1.00 33.43 P -ATOM 1083 OP1 U A 50 62.480 59.502 31.468 1.00 33.78 O -ATOM 1084 OP2 U A 50 63.651 58.683 33.637 1.00 30.15 O -ATOM 1085 O5' U A 50 61.374 59.605 33.659 1.00 33.34 O -ATOM 1086 C5' U A 50 60.011 59.728 33.268 1.00 34.47 C -ATOM 1087 C4' U A 50 59.218 60.444 34.331 1.00 31.72 C -ATOM 1088 O4' U A 50 58.928 59.552 35.438 1.00 29.81 O -ATOM 1089 C3' U A 50 59.871 61.655 34.983 1.00 32.89 C -ATOM 1090 O3' U A 50 59.731 62.817 34.131 1.00 33.31 O -ATOM 1091 C2' U A 50 59.066 61.725 36.279 1.00 33.15 C -ATOM 1092 O2' U A 50 57.727 62.115 35.997 1.00 35.03 O -ATOM 1093 C1' U A 50 58.966 60.259 36.646 1.00 31.45 C -ATOM 1094 N1 U A 50 60.113 59.812 37.453 1.00 31.52 N -ATOM 1095 C2 U A 50 60.106 60.183 38.793 1.00 30.82 C -ATOM 1096 O2 U A 50 59.256 60.941 39.253 1.00 30.94 O -ATOM 1097 N3 U A 50 61.128 59.648 39.560 1.00 28.21 N -ATOM 1098 C4 U A 50 62.143 58.831 39.099 1.00 27.57 C -ATOM 1099 O4 U A 50 62.938 58.308 39.924 1.00 33.33 O -ATOM 1100 C5 U A 50 62.120 58.581 37.684 1.00 29.31 C -ATOM 1101 C6 U A 50 61.140 59.068 36.927 1.00 31.19 C -ATOM 1102 P G A 51 60.854 63.992 34.167 1.00 39.01 P -ATOM 1103 OP1 G A 51 60.476 64.987 33.121 1.00 35.87 O -ATOM 1104 OP2 G A 51 62.217 63.402 34.134 1.00 37.91 O -ATOM 1105 O5' G A 51 60.648 64.595 35.600 1.00 36.58 O -ATOM 1106 C5' G A 51 59.391 65.231 35.906 1.00 40.92 C -ATOM 1107 C4' G A 51 59.365 65.668 37.334 1.00 38.83 C -ATOM 1108 O4' G A 51 59.409 64.501 38.203 1.00 38.03 O -ATOM 1109 C3' G A 51 60.529 66.527 37.797 1.00 40.34 C -ATOM 1110 O3' G A 51 60.383 67.887 37.400 1.00 41.89 O -ATOM 1111 C2' G A 51 60.488 66.292 39.298 1.00 38.39 C -ATOM 1112 O2' G A 51 59.369 66.938 39.873 1.00 35.78 O -ATOM 1113 C1' G A 51 60.143 64.799 39.378 1.00 37.87 C -ATOM 1114 N9 G A 51 61.303 63.902 39.460 1.00 32.83 N -ATOM 1115 C8 G A 51 61.915 63.238 38.424 1.00 33.29 C -ATOM 1116 N7 G A 51 62.917 62.483 38.830 1.00 36.76 N -ATOM 1117 C5 G A 51 62.986 62.690 40.208 1.00 35.57 C -ATOM 1118 C6 G A 51 63.913 62.188 41.197 1.00 34.80 C -ATOM 1119 O6 G A 51 64.846 61.404 41.049 1.00 35.08 O -ATOM 1120 N1 G A 51 63.653 62.706 42.466 1.00 36.79 N -ATOM 1121 C2 G A 51 62.620 63.573 42.759 1.00 37.65 C -ATOM 1122 N2 G A 51 62.530 63.985 44.032 1.00 35.39 N -ATOM 1123 N3 G A 51 61.746 64.007 41.868 1.00 36.74 N -ATOM 1124 C4 G A 51 61.996 63.548 40.619 1.00 35.55 C -ATOM 1125 P U A 52 61.706 68.803 37.121 1.00 42.84 P -ATOM 1126 OP1 U A 52 61.321 70.142 36.563 1.00 41.91 O -ATOM 1127 OP2 U A 52 62.726 68.025 36.369 1.00 41.76 O -ATOM 1128 O5' U A 52 62.224 68.978 38.598 1.00 36.07 O -ATOM 1129 C5' U A 52 61.477 69.672 39.558 1.00 34.35 C -ATOM 1130 C4' U A 52 62.118 69.559 40.905 1.00 33.37 C -ATOM 1131 O4' U A 52 62.012 68.190 41.401 1.00 32.65 O -ATOM 1132 C3' U A 52 63.616 69.845 41.000 1.00 33.39 C -ATOM 1133 O3' U A 52 63.932 71.237 41.043 1.00 39.74 O -ATOM 1134 C2' U A 52 63.939 69.176 42.335 1.00 30.75 C -ATOM 1135 O2' U A 52 63.396 69.967 43.391 1.00 32.96 O -ATOM 1136 C1' U A 52 63.119 67.888 42.237 1.00 31.31 C -ATOM 1137 N1 U A 52 63.946 66.845 41.579 1.00 30.44 N -ATOM 1138 C2 U A 52 64.863 66.182 42.369 1.00 30.06 C -ATOM 1139 O2 U A 52 65.009 66.454 43.550 1.00 29.26 O -ATOM 1140 N3 U A 52 65.623 65.231 41.729 1.00 29.70 N -ATOM 1141 C4 U A 52 65.587 64.922 40.408 1.00 34.08 C -ATOM 1142 O4 U A 52 66.347 64.036 39.967 1.00 34.26 O -ATOM 1143 C5 U A 52 64.622 65.680 39.641 1.00 33.07 C -ATOM 1144 C6 U A 52 63.831 66.587 40.266 1.00 26.53 C -ATOM 1145 P G A 53 65.414 71.746 40.572 1.00 37.07 P -ATOM 1146 OP1 G A 53 65.308 73.211 40.502 1.00 37.71 O -ATOM 1147 OP2 G A 53 65.813 70.998 39.374 1.00 30.94 O -ATOM 1148 O5' G A 53 66.393 71.211 41.694 1.00 32.28 O -ATOM 1149 C5' G A 53 66.229 71.538 43.081 1.00 34.99 C -ATOM 1150 C4' G A 53 67.174 70.724 43.912 1.00 34.42 C -ATOM 1151 O4' G A 53 66.864 69.323 43.765 1.00 35.23 O -ATOM 1152 C3' G A 53 68.665 70.782 43.620 1.00 34.67 C -ATOM 1153 O3' G A 53 69.247 71.895 44.262 1.00 38.95 O -ATOM 1154 C2' G A 53 69.164 69.500 44.283 1.00 34.61 C -ATOM 1155 O2' G A 53 69.182 69.612 45.688 1.00 34.19 O -ATOM 1156 C1' G A 53 68.019 68.537 43.991 1.00 32.96 C -ATOM 1157 N9 G A 53 68.320 67.761 42.786 1.00 28.24 N -ATOM 1158 C8 G A 53 67.793 67.893 41.556 1.00 31.68 C -ATOM 1159 N7 G A 53 68.284 67.042 40.701 1.00 26.28 N -ATOM 1160 C5 G A 53 69.196 66.319 41.426 1.00 28.92 C -ATOM 1161 C6 G A 53 70.091 65.297 41.013 1.00 25.46 C -ATOM 1162 O6 G A 53 70.220 64.815 39.895 1.00 28.07 O -ATOM 1163 N1 G A 53 70.897 64.869 42.059 1.00 29.47 N -ATOM 1164 C2 G A 53 70.866 65.396 43.328 1.00 26.11 C -ATOM 1165 N2 G A 53 71.750 64.920 44.203 1.00 30.39 N -ATOM 1166 N3 G A 53 70.033 66.332 43.705 1.00 30.28 N -ATOM 1167 C4 G A 53 69.234 66.743 42.708 1.00 26.13 C -HETATM 1168 N1 5MU A 54 73.251 67.803 42.694 1.00 35.32 N -HETATM 1169 C2 5MU A 54 73.839 66.792 41.983 1.00 34.56 C -HETATM 1170 N3 5MU A 54 73.442 66.712 40.672 1.00 35.04 N -HETATM 1171 C4 5MU A 54 72.524 67.496 40.026 1.00 33.29 C -HETATM 1172 C5 5MU A 54 71.922 68.529 40.835 1.00 31.37 C -HETATM 1173 C5M 5MU A 54 70.918 69.466 40.203 1.00 28.02 C -HETATM 1174 C6 5MU A 54 72.301 68.618 42.113 1.00 33.12 C -HETATM 1175 O2 5MU A 54 74.649 66.016 42.473 1.00 42.24 O -HETATM 1176 O4 5MU A 54 72.257 67.283 38.828 1.00 36.52 O -HETATM 1177 C1' 5MU A 54 73.711 68.026 44.082 1.00 37.46 C -HETATM 1178 C2' 5MU A 54 75.024 68.864 44.109 1.00 40.51 C -HETATM 1179 O2' 5MU A 54 75.836 68.430 45.180 1.00 39.54 O -HETATM 1180 C3' 5MU A 54 74.485 70.281 44.321 1.00 42.37 C -HETATM 1181 C4' 5MU A 54 73.295 70.030 45.246 1.00 39.47 C -HETATM 1182 O3' 5MU A 54 75.448 71.209 44.879 1.00 44.31 O -HETATM 1183 O4' 5MU A 54 72.728 68.779 44.751 1.00 36.92 O -HETATM 1184 C5' 5MU A 54 72.225 71.084 45.312 1.00 38.24 C -HETATM 1185 O5' 5MU A 54 71.693 71.314 44.026 1.00 36.39 O -HETATM 1186 P 5MU A 54 70.668 72.485 43.743 1.00 37.08 P -HETATM 1187 OP1 5MU A 54 70.866 73.636 44.695 1.00 39.97 O -HETATM 1188 OP2 5MU A 54 70.657 72.754 42.270 1.00 33.03 O -HETATM 1189 N1 PSU A 55 74.158 70.927 39.519 1.00 35.82 N -HETATM 1190 C2 PSU A 55 73.717 70.455 38.323 1.00 38.30 C -HETATM 1191 N3 PSU A 55 74.479 69.441 37.783 1.00 35.34 N -HETATM 1192 C4 PSU A 55 75.687 68.934 38.291 1.00 36.07 C -HETATM 1193 C5 PSU A 55 76.107 69.537 39.499 1.00 33.56 C -HETATM 1194 C6 PSU A 55 75.337 70.458 40.076 1.00 35.52 C -HETATM 1195 O2 PSU A 55 72.728 70.924 37.738 1.00 37.13 O -HETATM 1196 O4 PSU A 55 76.304 68.043 37.675 1.00 32.17 O -HETATM 1197 C1' PSU A 55 77.461 69.118 40.100 1.00 34.24 C -HETATM 1198 C2' PSU A 55 78.634 70.014 39.665 1.00 37.02 C -HETATM 1199 O2' PSU A 55 79.793 69.181 39.668 1.00 37.99 O -HETATM 1200 C3' PSU A 55 78.650 71.033 40.796 1.00 38.47 C -HETATM 1201 C4' PSU A 55 78.398 70.137 41.999 1.00 35.54 C -HETATM 1202 O3' PSU A 55 79.864 71.807 40.930 1.00 37.81 O -HETATM 1203 O4' PSU A 55 77.424 69.161 41.505 1.00 34.94 O -HETATM 1204 C5' PSU A 55 77.870 70.849 43.223 1.00 36.16 C -HETATM 1205 O5' PSU A 55 76.820 71.796 42.859 1.00 39.91 O -HETATM 1206 P PSU A 55 75.925 72.471 43.991 1.00 43.83 P -HETATM 1207 OP1 PSU A 55 76.844 73.293 44.834 1.00 45.38 O -HETATM 1208 OP2 PSU A 55 74.766 73.172 43.306 1.00 46.32 O -ATOM 1209 P C A 56 79.893 73.323 40.427 1.00 37.81 P -ATOM 1210 OP1 C A 56 81.372 73.714 40.748 1.00 37.74 O -ATOM 1211 OP2 C A 56 78.768 74.121 41.003 1.00 35.29 O -ATOM 1212 O5' C A 56 79.825 73.304 38.871 1.00 33.59 O -ATOM 1213 C5' C A 56 79.545 74.494 38.135 1.00 33.82 C -ATOM 1214 C4' C A 56 79.735 74.239 36.678 1.00 32.83 C -ATOM 1215 O4' C A 56 81.120 73.946 36.360 1.00 33.52 O -ATOM 1216 C3' C A 56 78.954 73.036 36.142 1.00 30.99 C -ATOM 1217 O3' C A 56 77.596 73.405 35.829 1.00 31.77 O -ATOM 1218 C2' C A 56 79.739 72.659 34.901 1.00 31.94 C -ATOM 1219 O2' C A 56 79.480 73.400 33.725 1.00 29.83 O -ATOM 1220 C1' C A 56 81.174 72.955 35.333 1.00 33.49 C -ATOM 1221 N1 C A 56 81.800 71.739 35.857 1.00 29.51 N -ATOM 1222 C2 C A 56 82.298 70.818 34.956 1.00 28.07 C -ATOM 1223 O2 C A 56 82.160 71.013 33.755 1.00 29.82 O -ATOM 1224 N3 C A 56 82.907 69.716 35.412 1.00 27.72 N -ATOM 1225 C4 C A 56 83.035 69.503 36.720 1.00 32.68 C -ATOM 1226 N4 C A 56 83.675 68.399 37.102 1.00 29.93 N -ATOM 1227 C5 C A 56 82.515 70.397 37.674 1.00 30.58 C -ATOM 1228 C6 C A 56 81.894 71.503 37.204 1.00 29.09 C -ATOM 1229 P G A 57 76.379 72.458 36.349 1.00 32.12 P -ATOM 1230 OP1 G A 57 75.189 73.231 35.952 1.00 34.27 O -ATOM 1231 OP2 G A 57 76.558 72.064 37.745 1.00 22.22 O -ATOM 1232 O5' G A 57 76.529 71.173 35.451 1.00 28.84 O -ATOM 1233 C5' G A 57 76.321 71.233 34.052 1.00 30.38 C -ATOM 1234 C4' G A 57 76.829 69.964 33.385 1.00 32.75 C -ATOM 1235 O4' G A 57 78.284 69.786 33.566 1.00 34.57 O -ATOM 1236 C3' G A 57 76.221 68.672 33.883 1.00 29.11 C -ATOM 1237 O3' G A 57 74.937 68.457 33.239 1.00 27.73 O -ATOM 1238 C2' G A 57 77.251 67.650 33.423 1.00 28.35 C -ATOM 1239 O2' G A 57 77.136 67.492 32.013 1.00 34.71 O -ATOM 1240 C1' G A 57 78.571 68.404 33.655 1.00 32.37 C -ATOM 1241 N9 G A 57 79.153 68.106 34.968 1.00 26.80 N -ATOM 1242 C8 G A 57 79.113 68.840 36.137 1.00 26.67 C -ATOM 1243 N7 G A 57 79.792 68.266 37.110 1.00 27.09 N -ATOM 1244 C5 G A 57 80.280 67.087 36.529 1.00 28.66 C -ATOM 1245 C6 G A 57 81.103 66.037 37.080 1.00 28.50 C -ATOM 1246 O6 G A 57 81.588 65.974 38.203 1.00 28.04 O -ATOM 1247 N1 G A 57 81.358 65.033 36.153 1.00 27.23 N -ATOM 1248 C2 G A 57 80.910 65.036 34.858 1.00 27.75 C -ATOM 1249 N2 G A 57 81.215 63.982 34.112 1.00 25.22 N -ATOM 1250 N3 G A 57 80.185 66.017 34.328 1.00 27.62 N -ATOM 1251 C4 G A 57 79.901 66.989 35.227 1.00 25.05 C -HETATM 1252 P 1MA A 58 73.770 67.765 34.057 1.00 30.65 P -HETATM 1253 OP1 1MA A 58 72.638 67.886 33.105 1.00 32.84 O -HETATM 1254 OP2 1MA A 58 73.621 68.229 35.450 1.00 29.49 O -HETATM 1255 O5' 1MA A 58 74.315 66.273 34.254 1.00 28.81 O -HETATM 1256 C5' 1MA A 58 74.592 65.439 33.080 1.00 29.42 C -HETATM 1257 C4' 1MA A 58 74.279 63.972 33.383 1.00 33.42 C -HETATM 1258 O4' 1MA A 58 74.880 63.685 34.667 1.00 32.36 O -HETATM 1259 C3' 1MA A 58 72.789 63.573 33.509 1.00 35.13 C -HETATM 1260 O3' 1MA A 58 72.625 62.168 33.250 1.00 36.80 O -HETATM 1261 C2' 1MA A 58 72.560 63.667 35.012 1.00 34.80 C -HETATM 1262 O2' 1MA A 58 71.525 62.828 35.506 1.00 36.27 O -HETATM 1263 C1' 1MA A 58 73.908 63.150 35.551 1.00 33.62 C -HETATM 1264 N9 1MA A 58 74.284 63.494 36.930 1.00 30.36 N -HETATM 1265 C8 1MA A 58 73.887 64.574 37.688 1.00 34.55 C -HETATM 1266 N7 1MA A 58 74.415 64.610 38.899 1.00 33.32 N -HETATM 1267 C5 1MA A 58 75.204 63.469 38.953 1.00 33.37 C -HETATM 1268 C6 1MA A 58 76.031 62.941 39.948 1.00 33.58 C -HETATM 1269 N6 1MA A 58 76.184 63.488 41.134 1.00 41.19 N -HETATM 1270 N1 1MA A 58 76.708 61.803 39.669 1.00 34.48 N -HETATM 1271 CM1 1MA A 58 77.649 61.222 40.626 1.00 31.43 C -HETATM 1272 C2 1MA A 58 76.527 61.216 38.479 1.00 28.43 C -HETATM 1273 N3 1MA A 58 75.793 61.624 37.453 1.00 31.67 N -HETATM 1274 C4 1MA A 58 75.142 62.771 37.747 1.00 33.02 C -ATOM 1275 P U A 59 72.617 61.530 31.733 1.00 41.00 P -ATOM 1276 OP1 U A 59 73.971 61.410 31.109 1.00 33.02 O -ATOM 1277 OP2 U A 59 71.557 62.222 31.005 1.00 41.76 O -ATOM 1278 O5' U A 59 72.130 60.048 31.994 1.00 39.14 O -ATOM 1279 C5' U A 59 70.719 59.794 32.346 1.00 35.32 C -ATOM 1280 C4' U A 59 70.618 58.472 33.026 1.00 29.87 C -ATOM 1281 O4' U A 59 71.242 57.502 32.161 1.00 30.33 O -ATOM 1282 C3' U A 59 71.352 58.357 34.366 1.00 30.46 C -ATOM 1283 O3' U A 59 70.546 58.855 35.497 1.00 31.17 O -ATOM 1284 C2' U A 59 71.629 56.872 34.435 1.00 34.51 C -ATOM 1285 O2' U A 59 70.529 56.200 35.034 1.00 33.82 O -ATOM 1286 C1' U A 59 71.808 56.483 32.934 1.00 34.05 C -ATOM 1287 N1 U A 59 73.191 56.244 32.453 1.00 30.28 N -ATOM 1288 C2 U A 59 73.828 55.055 32.883 1.00 33.87 C -ATOM 1289 O2 U A 59 73.232 54.201 33.510 1.00 40.51 O -ATOM 1290 N3 U A 59 75.160 54.920 32.534 1.00 31.37 N -ATOM 1291 C4 U A 59 75.886 55.811 31.767 1.00 33.85 C -ATOM 1292 O4 U A 59 76.986 55.468 31.336 1.00 34.46 O -ATOM 1293 C5 U A 59 75.128 57.004 31.315 1.00 30.62 C -ATOM 1294 C6 U A 59 73.842 57.148 31.666 1.00 24.94 C -ATOM 1295 P C A 60 71.267 59.539 36.803 1.00 33.56 P -ATOM 1296 OP1 C A 60 70.297 59.837 37.820 1.00 32.77 O -ATOM 1297 OP2 C A 60 72.180 60.638 36.294 1.00 34.80 O -ATOM 1298 O5' C A 60 72.351 58.459 37.303 1.00 29.47 O -ATOM 1299 C5' C A 60 71.983 57.223 37.962 1.00 31.76 C -ATOM 1300 C4' C A 60 73.252 56.436 38.285 1.00 32.79 C -ATOM 1301 O4' C A 60 74.024 56.360 37.069 1.00 34.84 O -ATOM 1302 C3' C A 60 74.192 57.080 39.322 1.00 35.07 C -ATOM 1303 O3' C A 60 74.832 56.043 40.028 1.00 38.94 O -ATOM 1304 C2' C A 60 75.220 57.789 38.455 1.00 34.97 C -ATOM 1305 O2' C A 60 76.489 58.039 39.019 1.00 36.28 O -ATOM 1306 C1' C A 60 75.336 56.786 37.306 1.00 32.64 C -ATOM 1307 N1 C A 60 75.849 57.370 36.090 1.00 32.74 N -ATOM 1308 C2 C A 60 76.958 56.775 35.475 1.00 33.30 C -ATOM 1309 O2 C A 60 77.484 55.783 36.004 1.00 37.02 O -ATOM 1310 N3 C A 60 77.445 57.308 34.368 1.00 27.75 N -ATOM 1311 C4 C A 60 76.919 58.410 33.866 1.00 31.44 C -ATOM 1312 N4 C A 60 77.491 58.943 32.854 1.00 31.16 N -ATOM 1313 C5 C A 60 75.767 59.040 34.441 1.00 31.34 C -ATOM 1314 C6 C A 60 75.274 58.489 35.549 1.00 34.59 C -ATOM 1315 P C A 61 74.243 55.584 41.447 1.00 42.61 P -ATOM 1316 OP1 C A 61 75.151 54.490 41.830 1.00 44.00 O -ATOM 1317 OP2 C A 61 72.781 55.398 41.440 1.00 37.71 O -ATOM 1318 O5' C A 61 74.477 56.853 42.390 1.00 39.76 O -ATOM 1319 C5' C A 61 75.717 57.059 43.037 1.00 43.07 C -ATOM 1320 C4' C A 61 75.643 58.316 43.840 1.00 39.59 C -ATOM 1321 O4' C A 61 75.807 59.456 42.959 1.00 37.14 O -ATOM 1322 C3' C A 61 74.297 58.531 44.524 1.00 38.59 C -ATOM 1323 O3' C A 61 74.209 57.799 45.784 1.00 39.28 O -ATOM 1324 C2' C A 61 74.292 60.040 44.702 1.00 37.97 C -ATOM 1325 O2' C A 61 75.174 60.397 45.747 1.00 38.59 O -ATOM 1326 C1' C A 61 74.974 60.515 43.421 1.00 36.12 C -ATOM 1327 N1 C A 61 74.069 60.960 42.325 1.00 33.98 N -ATOM 1328 C2 C A 61 73.361 62.180 42.471 1.00 33.04 C -ATOM 1329 O2 C A 61 73.490 62.839 43.524 1.00 35.58 O -ATOM 1330 N3 C A 61 72.551 62.600 41.455 1.00 35.45 N -ATOM 1331 C4 C A 61 72.421 61.838 40.349 1.00 35.34 C -ATOM 1332 N4 C A 61 71.550 62.237 39.373 1.00 32.83 N -ATOM 1333 C5 C A 61 73.147 60.623 40.187 1.00 35.42 C -ATOM 1334 C6 C A 61 73.938 60.221 41.188 1.00 31.03 C -ATOM 1335 P A A 62 72.777 57.319 46.334 1.00 42.33 P -ATOM 1336 OP1 A A 62 73.023 56.390 47.455 1.00 41.97 O -ATOM 1337 OP2 A A 62 71.960 56.820 45.161 1.00 42.66 O -ATOM 1338 O5' A A 62 72.104 58.670 46.874 1.00 43.04 O -ATOM 1339 C5' A A 62 72.719 59.460 47.936 1.00 39.06 C -ATOM 1340 C4' A A 62 71.882 60.684 48.244 1.00 39.69 C -ATOM 1341 O4' A A 62 71.968 61.660 47.165 1.00 39.39 O -ATOM 1342 C3' A A 62 70.391 60.442 48.405 1.00 40.80 C -ATOM 1343 O3' A A 62 70.103 59.945 49.700 1.00 43.31 O -ATOM 1344 C2' A A 62 69.808 61.827 48.120 1.00 41.10 C -ATOM 1345 O2' A A 62 70.016 62.793 49.130 1.00 43.43 O -ATOM 1346 C1' A A 62 70.711 62.312 46.995 1.00 38.85 C -ATOM 1347 N9 A A 62 70.182 62.021 45.654 1.00 32.58 N -ATOM 1348 C8 A A 62 70.560 61.004 44.827 1.00 33.66 C -ATOM 1349 N7 A A 62 70.002 61.038 43.650 1.00 32.82 N -ATOM 1350 C5 A A 62 69.158 62.140 43.707 1.00 31.78 C -ATOM 1351 C6 A A 62 68.304 62.715 42.759 1.00 29.57 C -ATOM 1352 N6 A A 62 68.170 62.255 41.478 1.00 29.13 N -ATOM 1353 N1 A A 62 67.590 63.788 43.135 1.00 31.96 N -ATOM 1354 C2 A A 62 67.754 64.268 44.373 1.00 33.29 C -ATOM 1355 N3 A A 62 68.548 63.835 45.349 1.00 32.89 N -ATOM 1356 C4 A A 62 69.239 62.747 44.945 1.00 35.51 C -ATOM 1357 P C A 63 68.913 58.881 49.918 1.00 43.35 P -ATOM 1358 OP1 C A 63 69.009 58.532 51.351 1.00 49.74 O -ATOM 1359 OP2 C A 63 68.970 57.790 48.905 1.00 46.77 O -ATOM 1360 O5' C A 63 67.599 59.762 49.769 1.00 45.50 O -ATOM 1361 C5' C A 63 67.371 60.836 50.703 1.00 44.28 C -ATOM 1362 C4' C A 63 66.263 61.750 50.244 1.00 44.77 C -ATOM 1363 O4' C A 63 66.669 62.512 49.079 1.00 41.48 O -ATOM 1364 C3' C A 63 64.958 61.089 49.850 1.00 46.16 C -ATOM 1365 O3' C A 63 64.160 60.771 51.005 1.00 51.01 O -ATOM 1366 C2' C A 63 64.325 62.154 48.972 1.00 43.55 C -ATOM 1367 O2' C A 63 63.764 63.209 49.763 1.00 48.54 O -ATOM 1368 C1' C A 63 65.541 62.713 48.233 1.00 39.95 C -ATOM 1369 N1 C A 63 65.788 62.041 46.918 1.00 35.72 N -ATOM 1370 C2 C A 63 65.155 62.553 45.793 1.00 32.68 C -ATOM 1371 O2 C A 63 64.440 63.541 45.950 1.00 36.07 O -ATOM 1372 N3 C A 63 65.328 61.946 44.571 1.00 34.10 N -ATOM 1373 C4 C A 63 66.113 60.839 44.485 1.00 31.53 C -ATOM 1374 N4 C A 63 66.253 60.229 43.282 1.00 34.07 N -ATOM 1375 C5 C A 63 66.783 60.308 45.617 1.00 35.81 C -ATOM 1376 C6 C A 63 66.603 60.941 46.809 1.00 36.37 C -ATOM 1377 P A A 64 63.129 59.542 50.943 1.00 57.75 P -ATOM 1378 OP1 A A 64 62.528 59.402 52.300 1.00 58.22 O -ATOM 1379 OP2 A A 64 63.807 58.359 50.338 1.00 54.03 O -ATOM 1380 O5' A A 64 62.008 60.100 49.971 1.00 54.48 O -ATOM 1381 C5' A A 64 61.194 61.198 50.398 1.00 56.10 C -ATOM 1382 C4' A A 64 60.204 61.569 49.339 1.00 54.58 C -ATOM 1383 O4' A A 64 60.917 62.255 48.276 1.00 53.92 O -ATOM 1384 C3' A A 64 59.459 60.433 48.632 1.00 56.48 C -ATOM 1385 O3' A A 64 58.374 59.780 49.384 1.00 56.71 O -ATOM 1386 C2' A A 64 59.036 61.152 47.349 1.00 53.00 C -ATOM 1387 O2' A A 64 57.994 62.076 47.565 1.00 56.42 O -ATOM 1388 C1' A A 64 60.283 61.983 47.026 1.00 51.87 C -ATOM 1389 N9 A A 64 61.176 61.174 46.178 1.00 45.48 N -ATOM 1390 C8 A A 64 62.220 60.374 46.567 1.00 42.54 C -ATOM 1391 N7 A A 64 62.766 59.702 45.585 1.00 42.30 N -ATOM 1392 C5 A A 64 62.051 60.122 44.466 1.00 40.22 C -ATOM 1393 C6 A A 64 62.152 59.783 43.119 1.00 36.50 C -ATOM 1394 N6 A A 64 63.082 58.963 42.657 1.00 34.41 N -ATOM 1395 N1 A A 64 61.261 60.326 42.262 1.00 37.69 N -ATOM 1396 C2 A A 64 60.346 61.178 42.745 1.00 36.62 C -ATOM 1397 N3 A A 64 60.169 61.600 43.991 1.00 36.71 N -ATOM 1398 C4 A A 64 61.070 61.018 44.815 1.00 39.74 C -ATOM 1399 P G A 65 58.068 58.186 49.152 1.00 58.45 P -ATOM 1400 OP1 G A 65 57.104 57.682 50.155 1.00 62.97 O -ATOM 1401 OP2 G A 65 59.328 57.423 48.941 1.00 61.74 O -ATOM 1402 O5' G A 65 57.302 58.169 47.766 1.00 57.06 O -ATOM 1403 C5' G A 65 56.297 59.121 47.518 1.00 49.45 C -ATOM 1404 C4' G A 65 55.988 59.170 46.060 1.00 45.91 C -ATOM 1405 O4' G A 65 57.113 59.757 45.358 1.00 43.81 O -ATOM 1406 C3' G A 65 55.711 57.868 45.316 1.00 45.00 C -ATOM 1407 O3' G A 65 54.366 57.370 45.509 1.00 47.48 O -ATOM 1408 C2' G A 65 55.920 58.322 43.886 1.00 41.79 C -ATOM 1409 O2' G A 65 54.776 59.084 43.491 1.00 39.93 O -ATOM 1410 C1' G A 65 57.142 59.262 44.032 1.00 42.23 C -ATOM 1411 N9 G A 65 58.373 58.489 43.875 1.00 39.23 N -ATOM 1412 C8 G A 65 59.245 58.086 44.861 1.00 37.65 C -ATOM 1413 N7 G A 65 60.189 57.305 44.420 1.00 35.71 N -ATOM 1414 C5 G A 65 59.942 57.213 43.050 1.00 38.74 C -ATOM 1415 C6 G A 65 60.647 56.509 42.009 1.00 36.19 C -ATOM 1416 O6 G A 65 61.690 55.776 42.101 1.00 38.10 O -ATOM 1417 N1 G A 65 60.040 56.710 40.766 1.00 37.09 N -ATOM 1418 C2 G A 65 58.920 57.482 40.550 1.00 37.20 C -ATOM 1419 N2 G A 65 58.460 57.534 39.290 1.00 36.90 N -ATOM 1420 N3 G A 65 58.288 58.152 41.498 1.00 33.44 N -ATOM 1421 C4 G A 65 58.838 57.965 42.703 1.00 36.71 C -ATOM 1422 P A A 66 54.074 55.782 45.410 1.00 48.51 P -ATOM 1423 OP1 A A 66 52.701 55.474 45.862 1.00 50.89 O -ATOM 1424 OP2 A A 66 55.214 55.033 46.008 1.00 48.73 O -ATOM 1425 O5' A A 66 54.173 55.469 43.863 1.00 45.90 O -ATOM 1426 C5' A A 66 53.339 56.143 42.940 1.00 46.19 C -ATOM 1427 C4' A A 66 53.671 55.677 41.542 1.00 46.27 C -ATOM 1428 O4' A A 66 55.037 56.058 41.206 1.00 44.63 O -ATOM 1429 C3' A A 66 53.666 54.171 41.354 1.00 44.76 C -ATOM 1430 O3' A A 66 52.326 53.680 41.155 1.00 46.57 O -ATOM 1431 C2' A A 66 54.535 54.017 40.112 1.00 42.31 C -ATOM 1432 O2' A A 66 53.773 54.358 38.980 1.00 44.56 O -ATOM 1433 C1' A A 66 55.595 55.117 40.311 1.00 40.50 C -ATOM 1434 N9 A A 66 56.838 54.618 40.902 1.00 38.52 N -ATOM 1435 C8 A A 66 57.216 54.722 42.216 1.00 37.83 C -ATOM 1436 N7 A A 66 58.365 54.141 42.488 1.00 38.64 N -ATOM 1437 C5 A A 66 58.784 53.639 41.260 1.00 37.61 C -ATOM 1438 C6 A A 66 59.943 52.898 40.877 1.00 36.94 C -ATOM 1439 N6 A A 66 60.924 52.566 41.728 1.00 34.85 N -ATOM 1440 N1 A A 66 60.042 52.511 39.596 1.00 36.33 N -ATOM 1441 C2 A A 66 59.056 52.850 38.752 1.00 37.97 C -ATOM 1442 N3 A A 66 57.922 53.552 38.986 1.00 38.42 N -ATOM 1443 C4 A A 66 57.850 53.916 40.276 1.00 37.28 C -ATOM 1444 P A A 67 51.950 52.180 41.620 1.00 46.84 P -ATOM 1445 OP1 A A 67 50.472 52.017 41.466 1.00 50.38 O -ATOM 1446 OP2 A A 67 52.569 51.904 42.938 1.00 43.27 O -ATOM 1447 O5' A A 67 52.644 51.252 40.553 1.00 44.33 O -ATOM 1448 C5' A A 67 52.276 51.321 39.167 1.00 45.20 C -ATOM 1449 C4' A A 67 53.319 50.645 38.320 1.00 43.61 C -ATOM 1450 O4' A A 67 54.601 51.353 38.446 1.00 42.36 O -ATOM 1451 C3' A A 67 53.636 49.208 38.725 1.00 41.30 C -ATOM 1452 O3' A A 67 52.690 48.291 38.163 1.00 46.52 O -ATOM 1453 C2' A A 67 55.053 49.024 38.157 1.00 42.21 C -ATOM 1454 O2' A A 67 55.039 48.819 36.759 1.00 41.99 O -ATOM 1455 C1' A A 67 55.669 50.417 38.391 1.00 41.64 C -ATOM 1456 N9 A A 67 56.441 50.432 39.643 1.00 39.97 N -ATOM 1457 C8 A A 67 56.129 50.866 40.893 1.00 40.04 C -ATOM 1458 N7 A A 67 57.062 50.618 41.788 1.00 37.46 N -ATOM 1459 C5 A A 67 58.077 50.015 41.060 1.00 37.07 C -ATOM 1460 C6 A A 67 59.348 49.481 41.435 1.00 37.10 C -ATOM 1461 N6 A A 67 59.864 49.515 42.677 1.00 37.48 N -ATOM 1462 N1 A A 67 60.076 48.895 40.483 1.00 37.12 N -ATOM 1463 C2 A A 67 59.577 48.842 39.230 1.00 42.46 C -ATOM 1464 N3 A A 67 58.415 49.313 38.758 1.00 39.78 N -ATOM 1465 C4 A A 67 57.712 49.894 39.743 1.00 37.61 C -ATOM 1466 P U A 68 52.371 46.894 38.917 1.00 42.45 P -ATOM 1467 OP1 U A 68 51.176 46.256 38.300 1.00 49.18 O -ATOM 1468 OP2 U A 68 52.399 47.127 40.381 1.00 41.13 O -ATOM 1469 O5' U A 68 53.625 45.986 38.529 1.00 44.81 O -ATOM 1470 C5' U A 68 53.889 45.709 37.150 1.00 43.19 C -ATOM 1471 C4' U A 68 55.168 44.940 37.012 1.00 43.76 C -ATOM 1472 O4' U A 68 56.296 45.792 37.351 1.00 42.13 O -ATOM 1473 C3' U A 68 55.315 43.758 37.955 1.00 41.59 C -ATOM 1474 O3' U A 68 54.653 42.598 37.490 1.00 42.60 O -ATOM 1475 C2' U A 68 56.825 43.573 37.996 1.00 38.55 C -ATOM 1476 O2' U A 68 57.255 43.012 36.776 1.00 36.20 O -ATOM 1477 C1' U A 68 57.286 45.028 38.018 1.00 40.75 C -ATOM 1478 N1 U A 68 57.451 45.543 39.385 1.00 40.94 N -ATOM 1479 C2 U A 68 58.636 45.212 40.015 1.00 38.74 C -ATOM 1480 O2 U A 68 59.470 44.485 39.490 1.00 38.70 O -ATOM 1481 N3 U A 68 58.804 45.747 41.261 1.00 37.87 N -ATOM 1482 C4 U A 68 57.924 46.564 41.939 1.00 41.13 C -ATOM 1483 O4 U A 68 58.175 46.857 43.097 1.00 38.53 O -ATOM 1484 C5 U A 68 56.693 46.846 41.241 1.00 42.38 C -ATOM 1485 C6 U A 68 56.502 46.326 40.013 1.00 41.40 C -ATOM 1486 P U A 69 54.151 41.542 38.559 1.00 39.53 P -ATOM 1487 OP1 U A 69 53.485 40.463 37.781 1.00 45.74 O -ATOM 1488 OP2 U A 69 53.441 42.272 39.591 1.00 36.81 O -ATOM 1489 O5' U A 69 55.409 40.901 39.291 1.00 37.79 O -ATOM 1490 C5' U A 69 56.364 40.117 38.558 1.00 37.34 C -ATOM 1491 C4' U A 69 57.582 39.880 39.400 1.00 37.79 C -ATOM 1492 O4' U A 69 58.241 41.150 39.731 1.00 36.27 O -ATOM 1493 C3' U A 69 57.300 39.247 40.746 1.00 37.91 C -ATOM 1494 O3' U A 69 57.092 37.832 40.625 1.00 37.28 O -ATOM 1495 C2' U A 69 58.553 39.630 41.533 1.00 35.61 C -ATOM 1496 O2' U A 69 59.645 38.794 41.156 1.00 34.07 O -ATOM 1497 C1' U A 69 58.796 41.050 41.019 1.00 34.46 C -ATOM 1498 N1 U A 69 58.186 42.082 41.876 1.00 33.94 N -ATOM 1499 C2 U A 69 58.871 42.410 43.052 1.00 34.89 C -ATOM 1500 O2 U A 69 59.947 41.899 43.373 1.00 36.74 O -ATOM 1501 N3 U A 69 58.261 43.334 43.836 1.00 35.12 N -ATOM 1502 C4 U A 69 57.071 43.985 43.603 1.00 37.89 C -ATOM 1503 O4 U A 69 56.665 44.808 44.432 1.00 37.56 O -ATOM 1504 C5 U A 69 56.419 43.627 42.355 1.00 38.56 C -ATOM 1505 C6 U A 69 56.991 42.702 41.549 1.00 35.52 C -ATOM 1506 P C A 70 56.232 37.065 41.726 1.00 41.13 P -ATOM 1507 OP1 C A 70 55.792 35.757 41.056 1.00 42.55 O -ATOM 1508 OP2 C A 70 55.233 37.976 42.338 1.00 39.43 O -ATOM 1509 O5' C A 70 57.233 36.693 42.902 1.00 36.56 O -ATOM 1510 C5' C A 70 58.371 35.817 42.663 1.00 39.97 C -ATOM 1511 C4' C A 70 59.348 35.925 43.805 1.00 42.01 C -ATOM 1512 O4' C A 70 59.923 37.260 43.909 1.00 41.84 O -ATOM 1513 C3' C A 70 58.743 35.702 45.172 1.00 41.90 C -ATOM 1514 O3' C A 70 58.575 34.329 45.408 1.00 45.51 O -ATOM 1515 C2' C A 70 59.765 36.355 46.087 1.00 41.68 C -ATOM 1516 O2' C A 70 60.879 35.486 46.166 1.00 42.55 O -ATOM 1517 C1' C A 70 60.163 37.591 45.267 1.00 36.50 C -ATOM 1518 N1 C A 70 59.360 38.780 45.597 1.00 39.49 N -ATOM 1519 C2 C A 70 59.805 39.676 46.617 1.00 39.47 C -ATOM 1520 O2 C A 70 60.879 39.451 47.194 1.00 41.25 O -ATOM 1521 N3 C A 70 59.047 40.767 46.935 1.00 37.96 N -ATOM 1522 C4 C A 70 57.901 40.982 46.285 1.00 40.08 C -ATOM 1523 N4 C A 70 57.169 42.038 46.653 1.00 40.99 N -ATOM 1524 C5 C A 70 57.445 40.109 45.229 1.00 39.06 C -ATOM 1525 C6 C A 70 58.187 39.026 44.934 1.00 35.59 C -ATOM 1526 P G A 71 57.514 33.856 46.509 1.00 51.79 P -ATOM 1527 OP1 G A 71 57.674 32.367 46.524 1.00 50.10 O -ATOM 1528 OP2 G A 71 56.203 34.485 46.254 1.00 46.01 O -ATOM 1529 O5' G A 71 58.085 34.416 47.884 1.00 49.09 O -ATOM 1530 C5' G A 71 59.164 33.703 48.505 1.00 56.68 C -ATOM 1531 C4' G A 71 59.688 34.434 49.701 1.00 58.95 C -ATOM 1532 O4' G A 71 60.125 35.757 49.305 1.00 57.94 O -ATOM 1533 C3' G A 71 58.716 34.693 50.839 1.00 63.78 C -ATOM 1534 O3' G A 71 58.514 33.580 51.699 1.00 70.59 O -ATOM 1535 C2' G A 71 59.392 35.845 51.559 1.00 63.20 C -ATOM 1536 O2' G A 71 60.455 35.370 52.375 1.00 64.19 O -ATOM 1537 C1' G A 71 59.915 36.661 50.374 1.00 59.19 C -ATOM 1538 N9 G A 71 58.897 37.620 49.946 1.00 58.54 N -ATOM 1539 C8 G A 71 58.004 37.488 48.897 1.00 56.09 C -ATOM 1540 N7 G A 71 57.207 38.519 48.769 1.00 54.09 N -ATOM 1541 C5 G A 71 57.597 39.383 49.788 1.00 53.61 C -ATOM 1542 C6 G A 71 57.114 40.666 50.148 1.00 52.69 C -ATOM 1543 O6 G A 71 56.184 41.315 49.653 1.00 52.69 O -ATOM 1544 N1 G A 71 57.827 41.196 51.223 1.00 52.34 N -ATOM 1545 C2 G A 71 58.844 40.566 51.884 1.00 53.05 C -ATOM 1546 N2 G A 71 59.399 41.251 52.885 1.00 55.23 N -ATOM 1547 N3 G A 71 59.291 39.360 51.585 1.00 54.72 N -ATOM 1548 C4 G A 71 58.636 38.835 50.526 1.00 55.38 C -ATOM 1549 P C A 72 57.094 33.402 52.426 1.00 73.67 P -ATOM 1550 OP1 C A 72 57.177 32.132 53.187 1.00 76.79 O -ATOM 1551 OP2 C A 72 56.011 33.588 51.427 1.00 75.72 O -ATOM 1552 O5' C A 72 57.017 34.599 53.469 1.00 74.00 O -ATOM 1553 C5' C A 72 57.817 34.563 54.660 1.00 75.03 C -ATOM 1554 C4' C A 72 57.653 35.834 55.450 1.00 74.38 C -ATOM 1555 O4' C A 72 57.964 36.953 54.582 1.00 74.64 O -ATOM 1556 C3' C A 72 56.261 36.155 55.979 1.00 76.09 C -ATOM 1557 O3' C A 72 55.932 35.502 57.209 1.00 78.85 O -ATOM 1558 C2' C A 72 56.302 37.671 56.139 1.00 74.55 C -ATOM 1559 O2' C A 72 56.872 38.146 57.338 1.00 75.06 O -ATOM 1560 C1' C A 72 57.184 38.082 54.963 1.00 72.55 C -ATOM 1561 N1 C A 72 56.343 38.502 53.829 1.00 68.80 N -ATOM 1562 C2 C A 72 55.796 39.801 53.838 1.00 66.61 C -ATOM 1563 O2 C A 72 56.063 40.568 54.791 1.00 63.14 O -ATOM 1564 N3 C A 72 54.993 40.180 52.815 1.00 64.67 N -ATOM 1565 C4 C A 72 54.734 39.331 51.818 1.00 64.57 C -ATOM 1566 N4 C A 72 53.935 39.749 50.832 1.00 63.54 N -ATOM 1567 C5 C A 72 55.283 38.015 51.780 1.00 64.77 C -ATOM 1568 C6 C A 72 56.077 37.647 52.792 1.00 67.37 C -ATOM 1569 P A A 73 54.383 35.178 57.550 1.00 79.81 P -ATOM 1570 OP1 A A 73 54.333 34.483 58.872 1.00 81.24 O -ATOM 1571 OP2 A A 73 53.785 34.517 56.355 1.00 79.38 O -ATOM 1572 O5' A A 73 53.739 36.617 57.766 1.00 77.14 O -ATOM 1573 C5' A A 73 54.204 37.443 58.849 1.00 75.83 C -ATOM 1574 C4' A A 73 53.508 38.772 58.837 1.00 74.32 C -ATOM 1575 O4' A A 73 53.912 39.514 57.654 1.00 72.81 O -ATOM 1576 C3' A A 73 51.987 38.727 58.750 1.00 73.77 C -ATOM 1577 O3' A A 73 51.332 38.492 59.999 1.00 76.93 O -ATOM 1578 C2' A A 73 51.667 40.101 58.178 1.00 71.67 C -ATOM 1579 O2' A A 73 51.704 41.127 59.141 1.00 70.42 O -ATOM 1580 C1' A A 73 52.823 40.304 57.196 1.00 69.17 C -ATOM 1581 N9 A A 73 52.434 39.853 55.856 1.00 64.04 N -ATOM 1582 C8 A A 73 52.792 38.695 55.206 1.00 60.25 C -ATOM 1583 N7 A A 73 52.256 38.571 54.016 1.00 58.41 N -ATOM 1584 C5 A A 73 51.493 39.729 53.869 1.00 57.85 C -ATOM 1585 C6 A A 73 50.683 40.203 52.812 1.00 56.02 C -ATOM 1586 N6 A A 73 50.516 39.541 51.654 1.00 55.49 N -ATOM 1587 N1 A A 73 50.052 41.388 52.979 1.00 53.67 N -ATOM 1588 C2 A A 73 50.233 42.052 54.136 1.00 55.48 C -ATOM 1589 N3 A A 73 50.975 41.713 55.198 1.00 59.62 N -ATOM 1590 C4 A A 73 51.589 40.525 54.993 1.00 59.80 C -ATOM 1591 P C A 74 49.934 37.680 60.030 1.00 78.48 P -ATOM 1592 OP1 C A 74 49.485 37.580 61.446 1.00 80.11 O -ATOM 1593 OP2 C A 74 50.090 36.441 59.222 1.00 77.06 O -ATOM 1594 O5' C A 74 48.914 38.636 59.275 1.00 77.54 O -ATOM 1595 C5' C A 74 48.529 39.898 59.843 1.00 79.25 C -ATOM 1596 C4' C A 74 47.463 40.541 58.985 1.00 80.49 C -ATOM 1597 O4' C A 74 48.030 40.879 57.690 1.00 79.75 O -ATOM 1598 C3' C A 74 46.291 39.627 58.660 1.00 81.62 C -ATOM 1599 O3' C A 74 45.292 39.640 59.669 1.00 82.15 O -ATOM 1600 C2' C A 74 45.778 40.187 57.340 1.00 80.42 C -ATOM 1601 O2' C A 74 44.932 41.302 57.547 1.00 82.05 O -ATOM 1602 C1' C A 74 47.080 40.621 56.662 1.00 79.08 C -ATOM 1603 N1 C A 74 47.631 39.588 55.748 1.00 76.36 N -ATOM 1604 C2 C A 74 47.204 39.557 54.400 1.00 74.77 C -ATOM 1605 O2 C A 74 46.399 40.404 54.002 1.00 75.12 O -ATOM 1606 N3 C A 74 47.694 38.606 53.571 1.00 73.87 N -ATOM 1607 C4 C A 74 48.588 37.723 54.024 1.00 73.03 C -ATOM 1608 N4 C A 74 49.055 36.813 53.167 1.00 72.80 N -ATOM 1609 C5 C A 74 49.046 37.734 55.376 1.00 73.50 C -ATOM 1610 C6 C A 74 48.543 38.671 56.196 1.00 74.97 C -ATOM 1611 P C A 75 44.492 38.295 59.994 1.00 83.00 P -ATOM 1612 OP1 C A 75 43.435 38.637 60.974 1.00 84.71 O -ATOM 1613 OP2 C A 75 45.478 37.229 60.303 1.00 81.99 O -ATOM 1614 O5' C A 75 43.802 37.890 58.618 1.00 84.55 O -ATOM 1615 C5' C A 75 42.993 38.825 57.874 1.00 85.33 C -ATOM 1616 C4' C A 75 42.564 38.194 56.568 1.00 86.51 C -ATOM 1617 O4' C A 75 43.667 38.149 55.630 1.00 84.68 O -ATOM 1618 C3' C A 75 42.136 36.747 56.733 1.00 88.27 C -ATOM 1619 O3' C A 75 40.778 36.695 57.104 1.00 95.04 O -ATOM 1620 C2' C A 75 42.402 36.136 55.366 1.00 85.58 C -ATOM 1621 O2' C A 75 41.337 36.317 54.459 1.00 84.94 O -ATOM 1622 C1' C A 75 43.631 36.926 54.915 1.00 82.57 C -ATOM 1623 N1 C A 75 44.883 36.201 55.170 1.00 78.44 N -ATOM 1624 C2 C A 75 45.365 35.327 54.193 1.00 75.98 C -ATOM 1625 O2 C A 75 44.719 35.169 53.149 1.00 74.80 O -ATOM 1626 N3 C A 75 46.512 34.673 54.406 1.00 74.76 N -ATOM 1627 C4 C A 75 47.176 34.846 55.543 1.00 75.41 C -ATOM 1628 N4 C A 75 48.311 34.161 55.705 1.00 75.90 N -ATOM 1629 C5 C A 75 46.709 35.719 56.563 1.00 75.64 C -ATOM 1630 C6 C A 75 45.570 36.373 56.337 1.00 77.27 C -ATOM 1631 P A A 76 40.334 35.770 58.330 1.00 99.54 P -ATOM 1632 OP1 A A 76 41.267 36.020 59.481 1.00 99.74 O -ATOM 1633 OP2 A A 76 40.226 34.405 57.758 1.00 99.88 O -ATOM 1634 O5' A A 76 38.872 36.304 58.697 1.00100.19 O -ATOM 1635 C5' A A 76 38.666 37.596 59.323 1.00100.18 C -ATOM 1636 C4' A A 76 37.607 38.379 58.569 1.00100.19 C -ATOM 1637 O4' A A 76 36.479 37.500 58.278 1.00100.19 O -ATOM 1638 C3' A A 76 37.025 39.585 59.305 1.00100.19 C -ATOM 1639 O3' A A 76 36.428 40.400 58.274 1.00100.19 O -ATOM 1640 C2' A A 76 35.785 38.991 59.981 1.00100.19 C -ATOM 1641 O2' A A 76 34.780 39.945 60.283 1.00100.19 O -ATOM 1642 C1' A A 76 35.314 37.959 58.950 1.00100.19 C -ATOM 1643 N9 A A 76 34.598 36.785 59.488 1.00100.19 N -ATOM 1644 C8 A A 76 34.399 35.586 58.829 1.00100.19 C -ATOM 1645 N7 A A 76 33.715 34.701 59.522 1.00100.19 N -ATOM 1646 C5 A A 76 33.440 35.352 60.719 1.00100.19 C -ATOM 1647 C6 A A 76 32.739 34.948 61.881 1.00100.19 C -ATOM 1648 N6 A A 76 32.161 33.747 62.024 1.00100.19 N -ATOM 1649 N1 A A 76 32.652 35.835 62.902 1.00100.19 N -ATOM 1650 C2 A A 76 33.230 37.042 62.758 1.00100.19 C -ATOM 1651 N3 A A 76 33.911 37.538 61.720 1.00100.19 N -ATOM 1652 C4 A A 76 33.982 36.637 60.719 1.00100.19 C -TER 1653 A A 76 -HETATM 1654 MG MG A 590 70.566 35.530 1.665 1.00 65.44 MG -HETATM 1655 MN MN A 530 80.714 57.068 31.271 1.00 34.23 MN -HETATM 1656 MG MG A 510 57.346 47.575 47.279 1.00 62.77 MG -HETATM 1657 MN MN A 520 49.923 44.427 50.131 1.00 89.20 MN -HETATM 1658 MG MG A 540 77.110 64.307 25.357 1.00 40.08 MG -HETATM 1659 MG MG A 560 62.649 46.629 27.595 1.00 47.02 MG -HETATM 1660 MG MG A 570 73.331 43.321 11.207 1.00 50.39 MG -HETATM 1661 MG MG A 580 69.222 44.815 33.339 1.00 61.74 MG -HETATM 1662 MN MN A 550 72.301 48.513 33.894 1.00 56.51 MN -HETATM 1663 O HOH A 101 65.235 47.736 24.306 1.00 29.97 O -HETATM 1664 O HOH A 102 74.678 53.324 26.387 1.00 29.43 O -HETATM 1665 O HOH A 103 79.647 66.543 30.502 1.00 36.21 O -HETATM 1666 O HOH A 104 69.474 53.115 32.762 1.00 35.08 O -HETATM 1667 O HOH A 105 77.803 59.348 29.070 1.00 34.91 O -HETATM 1668 O HOH A 106 86.312 62.508 34.397 1.00 36.87 O -HETATM 1669 O HOH A 107 69.798 47.380 19.420 1.00 35.43 O -HETATM 1670 O HOH A 108 77.715 51.787 26.254 1.00 25.88 O -HETATM 1671 O HOH A 109 66.697 54.043 19.991 1.00 38.52 O -HETATM 1672 O HOH A 110 73.012 72.799 41.306 1.00 35.46 O -HETATM 1673 O HOH A 111 84.966 51.999 36.727 1.00 48.17 O -HETATM 1674 O HOH A 112 75.699 47.326 15.656 1.00 43.55 O -HETATM 1675 O HOH A 113 61.911 39.313 42.834 1.00 38.72 O -HETATM 1676 O HOH A 114 72.538 65.567 46.811 1.00 39.71 O -HETATM 1677 O HOH A 115 64.957 57.362 35.588 1.00 36.28 O -HETATM 1678 O HOH A 116 88.913 61.884 36.666 1.00 33.38 O -HETATM 1679 O HOH A 117 77.430 47.049 24.346 1.00 38.25 O -HETATM 1680 O HOH A 118 85.080 55.471 30.753 1.00 42.06 O -HETATM 1681 O HOH A 119 73.126 42.774 26.088 1.00 39.89 O -HETATM 1682 O HOH A 120 79.541 54.130 20.639 1.00 41.26 O -HETATM 1683 O HOH A 121 75.971 56.472 28.176 1.00 40.47 O -HETATM 1684 O HOH A 123 78.750 74.856 43.549 1.00 41.10 O -HETATM 1685 O HOH A 124 59.778 66.139 42.613 1.00 45.92 O -HETATM 1686 O HOH A 125 72.198 49.756 14.319 1.00 52.62 O -HETATM 1687 O HOH A 126 68.821 65.008 47.959 1.00 45.12 O -HETATM 1688 O HOH A 127 67.849 57.944 43.472 1.00 49.89 O -HETATM 1689 O HOH A 128 67.631 51.090 33.685 1.00 39.79 O -HETATM 1690 O HOH A 129 72.804 72.294 34.649 1.00 52.66 O -HETATM 1691 O HOH A 130 71.861 49.100 17.322 1.00 38.23 O -HETATM 1692 O HOH A 131 65.908 53.779 40.692 1.00 47.68 O -HETATM 1693 O HOH A 132 54.150 42.092 45.268 1.00 43.73 O -HETATM 1694 O HOH A 133 89.825 58.582 38.826 1.00 50.13 O -HETATM 1695 O HOH A 134 84.722 60.865 36.177 1.00 45.21 O -HETATM 1696 O HOH A 135 76.181 73.948 39.594 1.00 36.60 O -HETATM 1697 O HOH A 136 77.944 64.645 31.617 1.00 50.38 O -HETATM 1698 O HOH A 137 63.795 30.172 -8.994 1.00 51.48 O -HETATM 1699 O HOH A 138 79.187 54.860 37.993 1.00 53.51 O -HETATM 1700 O HOH A 139 65.438 43.393 28.966 1.00 49.20 O -HETATM 1701 O HOH A 140 76.458 61.362 31.941 1.00 41.25 O -HETATM 1702 O HOH A 141 65.955 45.704 31.155 1.00 37.31 O -HETATM 1703 O HOH A 142 76.497 48.574 12.986 1.00 52.62 O -HETATM 1704 O HOH A 143 77.696 63.153 34.024 1.00 41.50 O -HETATM 1705 O HOH A 144 83.868 72.752 40.256 1.00 49.29 O -HETATM 1706 O HOH A 145 83.766 59.152 28.946 1.00 39.50 O -HETATM 1707 O HOH A 146 80.216 39.612 12.437 1.00 58.96 O -HETATM 1708 O HOH A 147 74.386 47.570 12.387 1.00 53.73 O -HETATM 1709 O HOH A 148 76.514 45.163 13.466 1.00 52.76 O -HETATM 1710 O HOH A 149 63.032 41.158 41.088 1.00 48.34 O -HETATM 1711 O HOH A 150 71.118 68.217 36.794 1.00 51.89 O -HETATM 1712 O HOH A 152 81.091 65.399 26.812 1.00 44.48 O -HETATM 1713 O HOH A 153 77.519 52.631 29.605 1.00 48.97 O -HETATM 1714 O HOH A 155 59.968 42.360 37.108 1.00 49.01 O -HETATM 1715 O HOH A 156 65.613 68.667 37.929 1.00 45.40 O -HETATM 1716 O HOH A 157 56.060 63.049 38.179 1.00 49.08 O -HETATM 1717 O HOH A 158 65.177 33.333 7.613 1.00 55.31 O -HETATM 1718 O HOH A 159 75.172 67.087 29.927 1.00 54.05 O -HETATM 1719 O HOH A 160 84.839 64.460 36.543 1.00 47.37 O -HETATM 1720 O HOH A 161 84.226 60.935 26.655 1.00 51.90 O -HETATM 1721 O HOH A 162 65.528 66.128 32.712 1.00 58.08 O -HETATM 1722 O HOH A 163 54.801 39.353 47.303 1.00 50.47 O -HETATM 1723 O HOH A 164 82.124 69.432 40.965 1.00 44.14 O -HETATM 1724 O HOH A 166 76.820 63.025 29.658 1.00 45.12 O -HETATM 1725 O HOH A 167 66.938 41.242 10.226 1.00 51.21 O -HETATM 1726 O HOH A 168 85.023 60.379 30.965 1.00 38.68 O -HETATM 1727 O HOH A 170 81.568 67.018 41.474 1.00 54.90 O -HETATM 1728 O HOH A 171 83.672 64.839 39.206 1.00 48.85 O -HETATM 1729 O HOH A 172 69.358 59.813 40.447 1.00 56.32 O -HETATM 1730 O HOH A 173 65.402 39.517 46.250 1.00 42.43 O -HETATM 1731 O HOH A 174 78.025 56.354 40.203 1.00 44.75 O -HETATM 1732 O HOH A 175 72.640 54.075 19.103 1.00 56.38 O -HETATM 1733 O HOH A 178 62.561 49.577 9.243 1.00 59.11 O -HETATM 1734 O HOH A 181 67.851 57.255 35.234 1.00 39.17 O -HETATM 1735 O HOH A 183 65.609 57.383 39.390 1.00 56.16 O -HETATM 1736 O HOH A 184 77.652 63.370 43.463 1.00 46.31 O -HETATM 1737 O HOH A 185 56.156 59.761 40.881 1.00 54.01 O -HETATM 1738 O HOH A 186 68.030 57.904 37.829 1.00 54.73 O -HETATM 1739 O HOH A 189 64.948 50.726 18.484 1.00 45.40 O -HETATM 1740 O HOH A 191 58.581 70.881 37.367 1.00 43.35 O -HETATM 1741 O HOH A 195 69.329 73.815 40.546 1.00 45.81 O -HETATM 1742 O HOH A 196 71.092 44.843 13.706 1.00 46.18 O -HETATM 1743 O HOH A 197 63.773 67.421 46.112 1.00 52.13 O -HETATM 1744 O HOH A 200 79.526 44.399 2.237 1.00 56.28 O -HETATM 1745 O HOH A 204 61.159 66.141 44.876 1.00 49.57 O -HETATM 1746 O HOH A 205 55.921 58.490 38.100 1.00 52.97 O -HETATM 1747 O HOH A 206 61.370 44.287 30.748 1.00 53.06 O -HETATM 1748 O HOH A 208 72.463 66.452 30.831 1.00 58.61 O -HETATM 1749 O HOH A 210 60.953 51.071 33.259 1.00 44.43 O -HETATM 1750 O HOH A 214 55.561 30.912 50.683 1.00 57.65 O -HETATM 1751 O HOH A 219 72.422 43.667 15.579 1.00 52.11 O -HETATM 1752 O HOH A 222 65.477 55.377 26.488 1.00 40.16 O -HETATM 1753 O HOH A 223 62.090 56.194 45.841 1.00 48.80 O -HETATM 1754 O HOH A 226 60.948 49.649 25.176 1.00 34.03 O -HETATM 1755 O HOH A 228 69.381 66.644 35.818 1.00 46.90 O -HETATM 1756 O HOH A 230 66.314 66.119 35.359 1.00 45.34 O -HETATM 1757 O HOH A 231 69.248 64.196 37.425 1.00 39.82 O -HETATM 1758 O HOH A 233 67.490 67.214 38.107 1.00 42.96 O -HETATM 1759 O HOH A 591 70.315 63.256 32.948 1.00 48.78 O -HETATM 1760 O HOH A 592 70.278 67.253 46.788 1.00 49.58 O -HETATM 1761 O HOH A 593 59.221 51.476 25.337 1.00 53.13 O -HETATM 1762 O HOH A 596 36.759 35.239 56.874 1.00 54.15 O -HETATM 1763 O HOH A 598 72.226 76.169 43.785 1.00 56.77 O -HETATM 1764 O HOH A 602 79.271 66.367 28.116 1.00 57.39 O -HETATM 1765 O HOH A 603 68.045 43.077 4.648 1.00 58.94 O -HETATM 1766 O HOH A 608 52.188 37.918 39.395 1.00 56.79 O -HETATM 1767 O HOH A 610 53.895 62.874 28.494 1.00 55.33 O -HETATM 1768 O HOH A 611 70.166 44.500 35.929 1.00 59.11 O -HETATM 1769 O HOH A 612 65.815 56.418 41.681 1.00 63.02 O -HETATM 1770 O HOH A 613 84.445 61.099 24.272 1.00 53.13 O -HETATM 1771 O HOH A 616 62.869 55.003 26.332 1.00 48.50 O -HETATM 1772 O HOH A 618 50.840 53.124 44.965 1.00 59.63 O -HETATM 1773 O HOH A 626 59.036 51.116 45.301 1.00 57.70 O -HETATM 1774 O HOH A 627 51.263 39.619 37.323 1.00 55.93 O -HETATM 1775 O HOH A 633 59.499 57.746 20.958 1.00 59.69 O -HETATM 1776 O HOH A 635 77.328 58.675 26.658 1.00 51.93 O -HETATM 1777 O HOH A 644 72.884 27.349 -8.052 1.00 57.57 O -HETATM 1778 O HOH A 648 63.777 65.450 36.414 1.00 42.27 O -HETATM 1779 O HOH A 657 72.947 30.361 -12.545 1.00 50.16 O -HETATM 1780 O HOH A 662 57.486 68.555 38.998 1.00 41.15 O -HETATM 1781 O HOH A 670 72.917 73.923 36.977 1.00 53.90 O -HETATM 1782 O HOH A 671 82.577 50.441 36.557 1.00 57.25 O -HETATM 1783 O HOH A 675 68.361 55.414 38.613 1.00 58.70 O -HETATM 1784 O HOH A 688 64.284 30.562 -4.413 1.00 56.07 O -HETATM 1785 O HOH A 690 69.590 42.478 12.375 1.00 58.33 O -HETATM 1786 O HOH A 693 83.889 61.714 39.991 1.00 53.01 O -HETATM 1787 O HOH A 707 61.422 49.192 45.932 1.00 56.92 O -HETATM 1788 O HOH A 708 78.882 57.524 30.607 1.00 37.65 O -HETATM 1789 O HOH A 709 82.554 56.601 31.916 1.00 40.13 O -HETATM 1790 O HOH A 710 81.503 58.060 29.728 1.00 34.54 O -HETATM 1791 O HOH A 711 80.684 55.382 30.181 1.00 37.94 O -HETATM 1792 O HOH A 712 59.121 46.716 46.939 1.00 61.12 O -HETATM 1793 O HOH A 713 55.569 48.426 47.617 1.00 62.44 O -HETATM 1794 O HOH A 714 57.139 47.928 45.318 1.00 62.18 O -HETATM 1795 O HOH A 715 57.549 47.218 49.240 1.00 63.71 O -HETATM 1796 O HOH A 716 56.451 45.796 47.050 1.00 64.69 O -HETATM 1797 O HOH A 717 50.566 42.548 49.894 1.00 90.06 O -HETATM 1798 O HOH A 718 49.279 46.306 50.367 1.00 88.19 O -HETATM 1799 O HOH A 719 48.828 43.854 51.702 1.00 89.34 O -HETATM 1800 O HOH A 720 51.020 45.000 48.559 1.00 89.35 O -HETATM 1801 O HOH A 721 48.379 44.049 48.917 1.00 88.93 O -HETATM 1802 O HOH A 722 75.884 64.949 23.911 1.00 42.31 O -HETATM 1803 O HOH A 723 75.591 63.324 26.209 1.00 42.77 O -HETATM 1804 O HOH A 724 78.628 65.295 24.504 1.00 43.67 O -HETATM 1805 O HOH A 725 63.354 44.755 27.511 1.00 43.55 O -HETATM 1806 O HOH A 726 61.942 48.502 27.674 1.00 41.87 O -HETATM 1807 O HOH A 727 62.352 46.432 29.566 1.00 44.71 O -HETATM 1808 O HOH A 728 62.949 46.821 25.628 1.00 43.68 O -HETATM 1809 O HOH A 729 64.498 47.320 27.946 1.00 41.71 O -HETATM 1810 O HOH A 730 60.803 45.945 27.247 1.00 46.26 O -HETATM 1811 O HOH A 731 72.795 42.398 9.514 1.00 50.20 O -HETATM 1812 O HOH A 732 73.865 44.246 12.908 1.00 49.37 O -HETATM 1813 O HOH A 733 74.746 41.940 11.519 1.00 51.45 O -HETATM 1814 O HOH A 734 71.918 44.704 10.896 1.00 48.14 O -HETATM 1815 O HOH A 735 72.020 42.211 12.224 1.00 47.02 O -HETATM 1816 O HOH A 736 74.644 44.433 10.185 1.00 47.69 O -HETATM 1817 O HOH A 737 68.372 45.072 31.544 1.00 46.52 O -HETATM 1818 O HOH A 738 70.576 49.247 33.191 1.00 58.54 O -HETATM 1819 O HOH A 739 74.024 47.784 34.605 1.00 58.71 O -HETATM 1820 O HOH A 740 71.834 46.713 33.168 1.00 61.51 O -HETATM 1821 O HOH A 741 72.774 50.321 34.622 1.00 60.62 O -HETATM 1822 O HOH A 742 71.401 48.057 35.619 1.00 60.95 O -CONECT 16 1657 -CONECT 134 1661 -CONECT 181 195 -CONECT 195 181 196 197 198 -CONECT 196 195 -CONECT 197 195 -CONECT 198 195 199 -CONECT 199 198 200 -CONECT 200 199 201 202 -CONECT 201 200 206 -CONECT 202 200 203 204 -CONECT 203 202 219 -CONECT 204 202 205 206 -CONECT 205 204 -CONECT 206 201 204 207 -CONECT 207 206 208 218 -CONECT 208 207 209 -CONECT 209 208 210 -CONECT 210 209 211 218 -CONECT 211 210 212 213 -CONECT 212 211 -CONECT 213 211 214 -CONECT 214 213 215 217 -CONECT 215 214 216 -CONECT 216 215 -CONECT 217 214 218 -CONECT 218 207 210 217 -CONECT 219 203 -CONECT 281 1661 -CONECT 309 324 -CONECT 315 1662 -CONECT 324 309 325 326 327 -CONECT 325 324 -CONECT 326 324 -CONECT 327 324 328 -CONECT 328 327 329 -CONECT 329 328 330 331 -CONECT 330 329 333 -CONECT 331 329 332 334 -CONECT 332 331 344 -CONECT 333 330 334 336 -CONECT 334 331 333 335 -CONECT 335 334 1655 -CONECT 336 333 337 343 -CONECT 337 336 338 339 -CONECT 338 337 -CONECT 339 337 340 -CONECT 340 339 341 342 -CONECT 341 340 -CONECT 342 340 343 -CONECT 343 336 342 -CONECT 344 332 345 346 347 -CONECT 345 344 -CONECT 346 344 -CONECT 347 344 348 -CONECT 348 347 349 -CONECT 349 348 350 351 -CONECT 350 349 353 -CONECT 351 349 352 354 -CONECT 352 351 364 -CONECT 353 350 354 356 -CONECT 354 351 353 355 -CONECT 355 354 -CONECT 356 353 357 363 -CONECT 357 356 358 359 -CONECT 358 357 -CONECT 359 357 360 -CONECT 360 359 361 362 -CONECT 361 360 -CONECT 362 360 363 -CONECT 363 356 362 -CONECT 364 352 -CONECT 388 1655 -CONECT 411 1658 -CONECT 435 1658 -CONECT 531 543 -CONECT 543 531 544 545 546 -CONECT 544 543 -CONECT 545 543 -CONECT 546 543 547 -CONECT 547 546 548 -CONECT 548 547 549 550 -CONECT 549 548 554 -CONECT 550 548 551 552 -CONECT 551 550 568 -CONECT 552 550 553 554 -CONECT 553 552 -CONECT 554 549 552 555 -CONECT 555 554 556 565 -CONECT 556 555 557 -CONECT 557 556 558 -CONECT 558 557 559 565 -CONECT 559 558 560 561 -CONECT 560 559 -CONECT 561 559 562 -CONECT 562 561 563 564 -CONECT 563 562 566 567 -CONECT 564 562 565 -CONECT 565 555 558 564 -CONECT 566 563 -CONECT 567 563 -CONECT 568 551 -CONECT 661 693 -CONECT 675 676 680 683 -CONECT 676 675 677 681 -CONECT 677 676 678 -CONECT 678 677 679 682 -CONECT 679 678 680 -CONECT 680 675 679 -CONECT 681 676 -CONECT 682 678 -CONECT 683 675 684 689 -CONECT 684 683 685 687 -CONECT 685 684 686 -CONECT 686 685 -CONECT 687 684 688 690 -CONECT 688 687 689 691 -CONECT 689 683 688 -CONECT 690 687 696 -CONECT 691 688 692 -CONECT 692 691 693 -CONECT 693 661 692 694 695 -CONECT 694 693 -CONECT 695 693 -CONECT 696 690 -CONECT 704 716 -CONECT 716 704 717 718 719 -CONECT 717 716 -CONECT 718 716 -CONECT 719 716 720 -CONECT 720 719 721 -CONECT 721 720 722 723 -CONECT 722 721 728 -CONECT 723 721 724 725 -CONECT 724 723 740 -CONECT 725 723 726 728 -CONECT 726 725 727 -CONECT 727 726 -CONECT 728 722 725 729 -CONECT 729 728 730 739 -CONECT 730 729 731 -CONECT 731 730 732 -CONECT 732 731 733 739 -CONECT 733 732 734 735 -CONECT 734 733 -CONECT 735 733 736 -CONECT 736 735 737 738 -CONECT 737 736 -CONECT 738 736 739 -CONECT 739 729 732 738 -CONECT 740 724 -CONECT 770 784 -CONECT 784 770 785 786 787 -CONECT 785 784 -CONECT 786 784 1654 -CONECT 787 784 788 -CONECT 788 787 789 -CONECT 789 788 790 791 -CONECT 790 789 795 -CONECT 791 789 792 793 -CONECT 792 791 823 -CONECT 793 791 794 795 -CONECT 794 793 -CONECT 795 790 793 796 -CONECT 796 795 797 807 -CONECT 797 796 798 -CONECT 798 797 799 -CONECT 799 798 800 807 -CONECT 800 799 801 802 -CONECT 801 800 -CONECT 802 800 803 810 -CONECT 803 802 804 805 -CONECT 804 803 809 -CONECT 805 803 806 807 -CONECT 806 805 -CONECT 807 796 799 805 -CONECT 808 809 -CONECT 809 804 808 810 -CONECT 810 802 809 811 -CONECT 811 810 812 -CONECT 812 811 813 -CONECT 813 812 814 818 -CONECT 814 813 815 816 -CONECT 815 814 -CONECT 816 814 817 -CONECT 817 816 -CONECT 818 813 819 -CONECT 819 818 820 821 -CONECT 820 819 -CONECT 821 819 822 -CONECT 822 821 -CONECT 823 792 -CONECT 831 862 -CONECT 837 1654 -CONECT 840 1654 -CONECT 845 846 850 -CONECT 846 845 847 851 -CONECT 847 846 848 -CONECT 848 847 849 852 -CONECT 849 848 850 853 -CONECT 850 845 849 -CONECT 851 846 -CONECT 852 848 -CONECT 853 849 854 859 -CONECT 854 853 855 856 -CONECT 855 854 -CONECT 856 854 857 858 -CONECT 857 856 859 860 -CONECT 858 856 865 -CONECT 859 853 857 -CONECT 860 857 861 -CONECT 861 860 862 -CONECT 862 831 861 863 864 -CONECT 863 862 -CONECT 864 862 -CONECT 865 858 866 867 868 -CONECT 866 865 -CONECT 867 865 -CONECT 868 865 869 -CONECT 869 868 870 -CONECT 870 869 871 872 -CONECT 871 870 876 -CONECT 872 870 873 874 -CONECT 873 872 886 -CONECT 874 872 875 876 -CONECT 875 874 -CONECT 876 871 874 877 -CONECT 877 876 878 884 -CONECT 878 877 879 880 -CONECT 879 878 -CONECT 880 878 881 -CONECT 881 880 882 883 -CONECT 882 881 -CONECT 883 881 884 885 -CONECT 884 877 883 -CONECT 885 883 -CONECT 886 873 -CONECT 982 997 -CONECT 997 982 998 999 1000 -CONECT 998 997 -CONECT 999 997 -CONECT 1000 997 1001 -CONECT 1001 1000 1002 -CONECT 1002 1001 1003 1004 -CONECT 1003 1002 1008 -CONECT 1004 1002 1005 1006 -CONECT 1005 1004 1021 -CONECT 1006 1004 1007 1008 -CONECT 1007 1006 -CONECT 1008 1003 1006 1009 -CONECT 1009 1008 1010 1019 -CONECT 1010 1009 1011 -CONECT 1011 1010 1012 1020 -CONECT 1012 1011 1013 1019 -CONECT 1013 1012 1014 1015 -CONECT 1014 1013 -CONECT 1015 1013 1016 -CONECT 1016 1015 1017 1018 -CONECT 1017 1016 -CONECT 1018 1016 1019 -CONECT 1019 1009 1012 1018 -CONECT 1020 1011 -CONECT 1021 1005 -CONECT 1049 1061 -CONECT 1061 1049 1062 1063 1064 -CONECT 1062 1061 -CONECT 1063 1061 -CONECT 1064 1061 1065 -CONECT 1065 1064 1066 -CONECT 1066 1065 1067 1068 -CONECT 1067 1066 1072 -CONECT 1068 1066 1069 1070 -CONECT 1069 1068 1082 -CONECT 1070 1068 1071 1072 -CONECT 1071 1070 -CONECT 1072 1067 1070 1073 -CONECT 1073 1072 1074 1080 -CONECT 1074 1073 1075 1076 -CONECT 1075 1074 -CONECT 1076 1074 1077 -CONECT 1077 1076 1078 1079 -CONECT 1078 1077 -CONECT 1079 1077 1080 1081 -CONECT 1080 1073 1079 -CONECT 1081 1079 -CONECT 1082 1069 -CONECT 1153 1186 -CONECT 1168 1169 1174 1177 -CONECT 1169 1168 1170 1175 -CONECT 1170 1169 1171 -CONECT 1171 1170 1172 1176 -CONECT 1172 1171 1173 1174 -CONECT 1173 1172 -CONECT 1174 1168 1172 -CONECT 1175 1169 -CONECT 1176 1171 -CONECT 1177 1168 1178 1183 -CONECT 1178 1177 1179 1180 -CONECT 1179 1178 -CONECT 1180 1178 1181 1182 -CONECT 1181 1180 1183 1184 -CONECT 1182 1180 1206 -CONECT 1183 1177 1181 -CONECT 1184 1181 1185 -CONECT 1185 1184 1186 -CONECT 1186 1153 1185 1187 1188 -CONECT 1187 1186 -CONECT 1188 1186 -CONECT 1189 1190 1194 -CONECT 1190 1189 1191 1195 -CONECT 1191 1190 1192 -CONECT 1192 1191 1193 1196 -CONECT 1193 1192 1194 1197 -CONECT 1194 1189 1193 -CONECT 1195 1190 -CONECT 1196 1192 -CONECT 1197 1193 1198 1203 -CONECT 1198 1197 1199 1200 -CONECT 1199 1198 -CONECT 1200 1198 1201 1202 -CONECT 1201 1200 1203 1204 -CONECT 1202 1200 1209 -CONECT 1203 1197 1201 -CONECT 1204 1201 1205 -CONECT 1205 1204 1206 -CONECT 1206 1182 1205 1207 1208 -CONECT 1207 1206 -CONECT 1208 1206 -CONECT 1209 1202 -CONECT 1237 1252 -CONECT 1252 1237 1253 1254 1255 -CONECT 1253 1252 -CONECT 1254 1252 -CONECT 1255 1252 1256 -CONECT 1256 1255 1257 -CONECT 1257 1256 1258 1259 -CONECT 1258 1257 1263 -CONECT 1259 1257 1260 1261 -CONECT 1260 1259 1275 -CONECT 1261 1259 1262 1263 -CONECT 1262 1261 -CONECT 1263 1258 1261 1264 -CONECT 1264 1263 1265 1274 -CONECT 1265 1264 1266 -CONECT 1266 1265 1267 -CONECT 1267 1266 1268 1274 -CONECT 1268 1267 1269 1270 -CONECT 1269 1268 -CONECT 1270 1268 1271 1272 -CONECT 1271 1270 -CONECT 1272 1270 1273 -CONECT 1273 1272 1274 -CONECT 1274 1264 1267 1273 -CONECT 1275 1260 -CONECT 1654 786 837 840 -CONECT 1655 335 388 1788 1789 -CONECT 1655 1790 1791 -CONECT 1656 1792 1793 1794 1795 -CONECT 1656 1796 -CONECT 1657 16 1797 1798 1799 -CONECT 1657 1800 1801 -CONECT 1658 411 435 1802 1803 -CONECT 1658 1804 -CONECT 1659 1805 1806 1807 1808 -CONECT 1659 1809 1810 -CONECT 1660 1811 1812 1813 1814 -CONECT 1660 1815 1816 -CONECT 1661 134 281 1768 1817 -CONECT 1662 315 1818 1819 1820 -CONECT 1662 1821 1822 -CONECT 1768 1661 -CONECT 1788 1655 -CONECT 1789 1655 -CONECT 1790 1655 -CONECT 1791 1655 -CONECT 1792 1656 -CONECT 1793 1656 -CONECT 1794 1656 -CONECT 1795 1656 -CONECT 1796 1656 -CONECT 1797 1657 -CONECT 1798 1657 -CONECT 1799 1657 -CONECT 1800 1657 -CONECT 1801 1657 -CONECT 1802 1658 -CONECT 1803 1658 -CONECT 1804 1658 -CONECT 1805 1659 -CONECT 1806 1659 -CONECT 1807 1659 -CONECT 1808 1659 -CONECT 1809 1659 -CONECT 1810 1659 -CONECT 1811 1660 -CONECT 1812 1660 -CONECT 1813 1660 -CONECT 1814 1660 -CONECT 1815 1660 -CONECT 1816 1660 -CONECT 1817 1661 -CONECT 1818 1662 -CONECT 1819 1662 -CONECT 1820 1662 -CONECT 1821 1662 -CONECT 1822 1662 -MASTER 384 0 23 0 0 0 16 6 1821 1 406 6 -END -Your query: - id='1ehz' - opts='--jmol --more' - -**************************************************************************** - DSSR: a software program for Defining the Secondary - Structures of RNA from three-dimensional coordinates - v1.1.1-2014apr11, Xiang-Jun Lu (xiangjun@x3dna.org) - - This program is being actively maintained and developed. As always, - I greatly appreciate your feedback! Please report all DSSR-related - issues on the 3DNA Forum (forum.x3dna.org). I strive to respond - *promptly* to *any questions* posted there. - -**************************************************************************** -Note: Each nucleotide is identified by model:chainId.name#, where the - 'model:' portion is omitted if no model number is available (as - is often the case for x-ray crystal structures in the PDB). So a - common example would be B.A1689, meaning adenosine #1689 on - chain B. One-letter base names for modified nucleotides are put - in lower case (e.g., 'c' for 5MC). For further information about - the output notation, please refer to the DSSR User Manual. - Questions and suggestions are always welcome on the 3DNA Forum. - -Date and time: Thu Apr 17 22:11:12 2014 -File name: dssr-40olMk - no. of DNA/RNA chains: 1 [A=76] - no. of nucleotides: 76 - no. of atoms: 1821 - no. of waters: 160 - no. of metals: 9 [Mg=6,Mn=3] - -**************************************************************************** -List of 34 base pairs - nt1 nt2 bp name Saenger LW DSSR - 1 [G]1:A [C]72:A G-C WC 19-XIX cWW cW-W - [-167.8(anti) C3'-endo lambda=51.3] [-161.6(anti) C3'-endo lambda=56.2] - d(C1'-C1')=10.58 d(N1-N9)=8.85 d(C6-C8)=9.75 tor(C1'-N1-N9-C1')=-0.7 - H-bonds[3]: "O6(carbonyl)-N4(amino)[2.83],N1(imino)-N3[2.88],N2(amino)-O2(carbonyl)[2.84]" - bp-pars: [-0.55 -0.28 -0.43 -6.30 -9.83 -0.70] - 2 [C]2:A [G]71:A C-G WC 19-XIX cWW cW-W - [-163.8(anti) C3'-endo lambda=53.0] [-162.8(anti) C3'-endo lambda=52.7] - d(C1'-C1')=10.83 d(N1-N9)=9.06 d(C6-C8)=9.93 tor(C1'-N1-N9-C1')=-8.3 - H-bonds[3]: "O2(carbonyl)-N2(amino)[3.01],N3-N1(imino)[2.97],N4(amino)-O6(carbonyl)[2.86]" - bp-pars: [0.13 -0.08 0.03 -7.96 -10.30 -2.67] - 3 [G]3:A [C]70:A G-C WC 19-XIX cWW cW-W - [-161.9(anti) C3'-endo lambda=54.6] [-152.0(anti) C3'-endo lambda=53.3] - d(C1'-C1')=10.72 d(N1-N9)=8.99 d(C6-C8)=9.93 tor(C1'-N1-N9-C1')=-3.4 - H-bonds[3]: "O6(carbonyl)-N4(amino)[2.94],N1(imino)-N3[2.87],N2(amino)-O2(carbonyl)[2.76]" - bp-pars: [-0.09 -0.11 0.08 -4.80 -11.89 0.28] - 4 [G]4:A [U]69:A G-U Wobble 28-XXVIII cWW cW-W - [-168.7(anti) C3'-endo lambda=41.5] [-161.4(anti) C3'-endo lambda=70.2] - d(C1'-C1')=10.50 d(N1-N9)=8.91 d(C6-C8)=9.82 tor(C1'-N1-N9-C1')=-5.8 - H-bonds[2]: "O6(carbonyl)-N3(imino)[2.91],N1(imino)-O2(carbonyl)[2.82]" - bp-pars: [-2.56 -0.51 0.46 11.05 -9.69 -1.55] - 5 [A]5:A [U]68:A A-U WC 20-XX cWW cW-W - [-162.9(anti) C3'-endo lambda=60.2] [-160.1(anti) C3'-endo lambda=58.9] - d(C1'-C1')=10.32 d(N1-N9)=8.84 d(C6-C8)=9.93 tor(C1'-N1-N9-C1')=-19.0 - H-bonds[2]: "N6(amino)-O4(carbonyl)[3.15],N1-N3(imino)[2.88]" - bp-pars: [0.10 -0.02 0.07 3.41 -17.40 5.57] - 6 [U]6:A [A]67:A U-A WC 20-XX cWW cW-W - [-160.0(anti) C3'-endo lambda=59.5] [-162.8(anti) C3'-endo lambda=60.1] - d(C1'-C1')=10.25 d(N1-N9)=8.77 d(C6-C8)=9.82 tor(C1'-N1-N9-C1')=-15.4 - H-bonds[2]: "N3(imino)-N1[2.78],O4(carbonyl)-N6(amino)[3.04]" - bp-pars: [0.06 -0.13 -0.08 -0.63 -23.71 5.50] - 7 [U]7:A [A]66:A U-A WC 20-XX cWW cW-W - [-133.1(anti) C2'-endo lambda=55.5] [-164.9(anti) C3'-endo lambda=53.5] - d(C1'-C1')=10.52 d(N1-N9)=8.81 d(C6-C8)=9.76 tor(C1'-N1-N9-C1')=2.2 - H-bonds[2]: "N3(imino)-N1[2.73],O4(carbonyl)-N6(amino)[2.80]" - bp-pars: [-0.01 -0.20 0.02 -3.19 -2.38 0.30] - 8 [U]8:A [A]14:A U-A rHoogsteen 24-XXIV tWH tW-M - [-161.5(anti) C3'-endo lambda=28.3] [-170.7(anti) C2'-exo lambda=21.5] - d(C1'-C1')=9.63 d(N1-N9)=7.06 d(C6-C8)=6.00 tor(C1'-N1-N9-C1')=174.4 - H-bonds[2]: "O2(carbonyl)-N6(amino)[3.00],N3(imino)-N7[2.74]" - bp-pars: [4.14 -1.91 0.77 -4.62 12.12 -103.09] - 9 [U]8:A [A]21:A U+A -- 00-n/a ... .... - [-161.5(anti) C3'-endo lambda=111.1] [-160.2(anti) C3'-endo lambda=50.1] - d(C1'-C1')=8.76 d(N1-N9)=8.70 d(C6-C8)=10.78 tor(C1'-N1-N9-C1')=158.5 - H-bonds[1]: "O2'(hydroxyl)-N1[2.68]" - bp-pars: [-1.22 -8.06 -0.19 -9.35 19.04 -117.98] - 10 [A]9:A [A]23:A A+A -- 02-II tHH tM+M - [-70.5(anti) C2'-endo lambda=14.1] [-158.0(anti) C3'-endo lambda=11.5] - d(C1'-C1')=10.98 d(N1-N9)=8.14 d(C6-C8)=6.20 tor(C1'-N1-N9-C1')=160.1 - H-bonds[3]: "N7-N6(amino)[2.86],N6(amino)-OP2[3.12],N6(amino)-N7[2.92]" - bp-pars: [6.12 -5.06 -0.26 -10.73 1.60 177.88] - 11 [2MG]10:A [C]25:A g-C WC 19-XIX cWW cW-W - [169.6(anti) C3'-endo lambda=52.3] [-160.3(anti) C3'-endo lambda=55.0] - d(C1'-C1')=10.72 d(N1-N9)=8.99 d(C6-C8)=9.89 tor(C1'-N1-N9-C1')=-2.7 - H-bonds[3]: "O6(carbonyl)-N4(amino)[2.84],N1(imino)-N3[2.92],N2(amino)-O2(carbonyl)[2.92]" - bp-pars: [-0.17 -0.11 -0.28 -9.56 -12.57 -0.80] - 12 [2MG]10:A [G]45:A g+G -- 00-n/a cHS cM+m - [169.6(anti) C3'-endo lambda=39.8] [-149.3(anti) C3'-endo lambda=126.0] - d(C1'-C1')=8.65 d(N1-N9)=8.38 d(C6-C8)=8.50 tor(C1'-N1-N9-C1')=-4.8 - H-bonds[1]: "O6(carbonyl)-N2(amino)[3.06]" - bp-pars: [-7.21 -0.97 -0.92 25.58 -11.83 13.07] - 13 [C]11:A [G]24:A C-G WC 19-XIX cWW cW-W - [-160.9(anti) C3'-endo lambda=55.8] [-160.7(anti) C3'-endo lambda=54.2] - d(C1'-C1')=10.54 d(N1-N9)=8.85 d(C6-C8)=9.83 tor(C1'-N1-N9-C1')=-10.4 - H-bonds[3]: "O2(carbonyl)-N2(amino)[2.70],N3-N1(imino)[2.82],N4(amino)-O6(carbonyl)[3.00]" - bp-pars: [0.23 -0.18 0.23 -6.25 -17.05 2.13] - 14 [U]12:A [A]23:A U-A WC 20-XX cWW cW-W - [-158.3(anti) C3'-endo lambda=51.6] [-158.0(anti) C3'-endo lambda=50.2] - d(C1'-C1')=10.93 d(N1-N9)=9.07 d(C6-C8)=9.88 tor(C1'-N1-N9-C1')=-11.2 - H-bonds[2]: "N3(imino)-N1[2.95],O4(carbonyl)-N6(amino)[2.81]" - bp-pars: [-0.14 -0.01 0.19 -10.59 -4.26 -5.88] - 15 [C]13:A [G]22:A C-G WC 19-XIX cWW cW-W - [-168.3(anti) C3'-endo lambda=54.6] [-175.5(anti) C2'-exo lambda=54.0] - d(C1'-C1')=10.67 d(N1-N9)=8.93 d(C6-C8)=9.87 tor(C1'-N1-N9-C1')=-3.2 - H-bonds[3]: "O2(carbonyl)-N2(amino)[2.73],N3-N1(imino)[2.90],N4(amino)-O6(carbonyl)[2.88]" - bp-pars: [0.25 -0.15 0.00 5.91 1.20 0.48] - 16 [G]15:A [C]48:A G+C rWC 22-XXII tWW tW+W - [-164.5(anti) C3'-endo lambda=35.8] [-140.1(anti) C2'-endo lambda=59.9] - d(C1'-C1')=10.55 d(N1-N9)=8.88 d(C6-C8)=10.38 tor(C1'-N1-N9-C1')=-174.6 - H-bonds[2]: "N1(imino)-O2(carbonyl)[2.78],N2(amino)-N3[2.83]" - bp-pars: [0.12 3.74 0.17 4.74 -0.97 155.68] - 17 [H2U]16:A [U]59:A u+U -- 00-n/a tSW tm+W - [-85.8(anti) C3'-endo lambda=57.7] [-165.6(anti) C3'-endo lambda=27.5] - d(C1'-C1')=7.27 d(N1-N9)=5.51 d(C6-C8)=7.03 tor(C1'-N1-N9-C1')=-179.7 - H-bonds[2]: "O2'(hydroxyl)-O4(carbonyl)[2.89],N3(imino)-O2(carbonyl)[2.80]" - bp-pars: [-2.45 -3.67 0.11 -29.36 -48.29 -141.43] - 18 [G]18:A [PSU]55:A G+P -- 00-n/a tWS tW+m - [-99.5(anti) C2'-endo lambda=29.1] [-147.0(anti) C3'-endo lambda=110.9] - d(C1'-C1')=8.69 d(N1-N9)=8.20 d(C6-C8)=9.60 tor(C1'-N1-N9-C1')=-136.6 - H-bonds[2]: "N1(imino)-O4[2.78],N2(amino)-O4[2.94]" - bp-pars: [-0.68 5.63 -0.20 -20.12 -2.80 90.54] - 19 [G]19:A [C]56:A G-C WC 19-XIX cWW cW-W - [-80.3(anti) C2'-endo lambda=58.4] [-161.5(anti) C3'-endo lambda=54.5] - d(C1'-C1')=10.39 d(N1-N9)=8.79 d(C6-C8)=9.73 tor(C1'-N1-N9-C1')=-32.0 - H-bonds[3]: "O6(carbonyl)-N4(amino)[3.03],N1(imino)-N3[2.93],N2(amino)-O2(carbonyl)[2.82]" - bp-pars: [-0.46 -0.05 -0.07 -26.00 -24.90 0.73] - 20 [G]22:A [7MG]46:A G-g -- 07-VII tHW tM-W - [-175.5(anti) C2'-exo lambda=32.1] [-65.8(anti) C2'-endo lambda=29.1] - d(C1'-C1')=11.23 d(N1-N9)=8.82 d(C6-C8)=7.59 tor(C1'-N1-N9-C1')=179.7 - H-bonds[2]: "N7-N1(imino)[2.87],O6(carbonyl)-N2(amino)[2.99]" - bp-pars: [-5.64 -0.35 -0.08 0.34 9.58 -114.56] - 21 [M2G]26:A [A]44:A g-A Imino 08-VIII cWW cW-W - [-163.4(anti) C3'-endo lambda=44.8] [-159.4(anti) C3'-endo lambda=49.7] - d(C1'-C1')=12.58 d(N1-N9)=10.61 d(C6-C8)=11.01 tor(C1'-N1-N9-C1')=-25.8 - H-bonds[2]: "O6(carbonyl)-N6(amino)[2.84],N1(imino)-N1[2.87]" - bp-pars: [-0.31 1.43 -0.30 22.18 -34.08 -17.60] - 22 [C]27:A [G]43:A C-G WC 19-XIX cWW cW-W - [-168.2(anti) C3'-endo lambda=51.5] [-160.2(anti) C3'-endo lambda=52.4] - d(C1'-C1')=10.83 d(N1-N9)=9.03 d(C6-C8)=9.87 tor(C1'-N1-N9-C1')=-22.5 - H-bonds[3]: "O2(carbonyl)-N2(amino)[3.02],N3-N1(imino)[2.98],N4(amino)-O6(carbonyl)[2.92]" - bp-pars: [0.16 -0.12 0.37 6.67 -17.68 -4.27] - 23 [C]28:A [G]42:A C-G WC 19-XIX cWW cW-W - [-160.6(anti) C3'-endo lambda=55.1] [-169.0(anti) C3'-endo lambda=56.9] - d(C1'-C1')=10.67 d(N1-N9)=9.02 d(C6-C8)=10.02 tor(C1'-N1-N9-C1')=-12.0 - H-bonds[3]: "O2(carbonyl)-N2(amino)[2.77],N3-N1(imino)[2.98],N4(amino)-O6(carbonyl)[3.15]" - bp-pars: [0.15 -0.02 0.37 2.46 -10.66 2.46] - 24 [A]29:A [U]41:A A-U WC 20-XX cWW cW-W - [-165.9(anti) C3'-endo lambda=59.3] [-169.0(anti) C3'-endo lambda=53.9] - d(C1'-C1')=10.48 d(N1-N9)=8.87 d(C6-C8)=9.88 tor(C1'-N1-N9-C1')=-6.6 - H-bonds[2]: "N6(amino)-O4(carbonyl)[3.06],N1-N3(imino)[2.87]" - bp-pars: [0.36 -0.06 -0.01 2.36 -9.48 2.56] - 25 [G]30:A [5MC]40:A G-c WC 19-XIX cWW cW-W - [-171.7(anti) C3'-endo lambda=57.1] [-162.6(anti) C3'-endo lambda=59.0] - d(C1'-C1')=10.53 d(N1-N9)=8.98 d(C6-C8)=10.06 tor(C1'-N1-N9-C1')=-11.3 - H-bonds[3]: "O6(carbonyl)-N4(amino)[3.36],N1(imino)-N3[3.05],N2(amino)-O2(carbonyl)[2.69]" - bp-pars: [-0.43 0.11 -0.04 -15.02 -18.34 7.48] - 26 [A]31:A [PSU]39:A A-P -- 00-n/a ... .... - [-156.7(anti) C3'-endo lambda=84.4] [-165.6(anti) C3'-endo lambda=38.0] - d(C1'-C1')=10.71 d(N1-N9)=9.39 d(C6-C8)=10.53 tor(C1'-N1-N9-C1')=-3.0 - H-bonds[1]: "N1*O2[3.18]" - bp-pars: [4.28 -0.21 -0.11 -17.90 -8.14 13.00] - 27 [OMC]32:A [A]38:A c-A -- 00-n/a ... .... - [-149.9(anti) C3'-endo lambda=99.5] [-169.4(anti) C3'-endo lambda=22.2] - d(C1'-C1')=10.81 d(N1-N9)=9.74 d(C6-C8)=10.61 tor(C1'-N1-N9-C1')=4.3 - H-bonds[1]: "O2(carbonyl)-N6(amino)[3.01]" - bp-pars: [6.79 -1.66 0.71 -5.43 9.64 16.62] - 28 [U]33:A [A]36:A U-A -- 00-n/a ... .... - [-148.2(anti) C3'-endo lambda=94.1] [-158.4(anti) C4'-exo lambda=39.2] - d(C1'-C1')=6.74 d(N1-N9)=6.18 d(C6-C8)=6.17 tor(C1'-N1-N9-C1')=-162.3 - H-bonds[1]: "N3(imino)-OP2[2.80]" - bp-pars: [6.01 -9.48 1.18 12.36 20.63 -53.95] - 29 [5MC]49:A [G]65:A c-G WC 19-XIX cWW cW-W - [-173.6(anti) C3'-endo lambda=56.4] [-172.8(anti) C3'-endo lambda=54.8] - d(C1'-C1')=10.77 d(N1-N9)=9.10 d(C6-C8)=10.08 tor(C1'-N1-N9-C1')=-2.9 - H-bonds[3]: "O2(carbonyl)-N2(amino)[2.92],N3-N1(imino)[3.04],N4(amino)-O6(carbonyl)[3.01]" - bp-pars: [0.27 0.02 0.04 1.61 -11.93 0.87] - 30 [U]50:A [A]64:A U-A WC 20-XX cWW cW-W - [-165.3(anti) C3'-endo lambda=54.3] [-161.8(anti) C3'-endo lambda=54.7] - d(C1'-C1')=10.60 d(N1-N9)=8.89 d(C6-C8)=9.79 tor(C1'-N1-N9-C1')=-5.4 - H-bonds[2]: "N3(imino)-N1[2.79],O4(carbonyl)-N6(amino)[2.81]" - bp-pars: [-0.13 -0.17 -0.11 -1.83 -6.15 -2.40] - 31 [G]51:A [C]63:A G-C WC 19-XIX cWW cW-W - [-156.6(anti) C3'-endo lambda=55.2] [-152.6(anti) C3'-endo lambda=55.8] - d(C1'-C1')=10.58 d(N1-N9)=8.90 d(C6-C8)=9.88 tor(C1'-N1-N9-C1')=-6.5 - H-bonds[3]: "O6(carbonyl)-N4(amino)[2.89],N1(imino)-N3[2.80],N2(amino)-O2(carbonyl)[2.74]" - bp-pars: [-0.14 -0.17 -0.26 -6.20 -13.77 2.27] - 32 [U]52:A [A]62:A U-A WC 20-XX cWW cW-W - [-164.0(anti) C3'-endo lambda=55.1] [-158.7(anti) C3'-endo lambda=55.6] - d(C1'-C1')=10.55 d(N1-N9)=8.87 d(C6-C8)=9.86 tor(C1'-N1-N9-C1')=-12.0 - H-bonds[2]: "N3(imino)-N1[2.82],O4(carbonyl)-N6(amino)[2.96]" - bp-pars: [-0.27 -0.09 0.03 -1.47 -10.84 2.55] - 33 [G]53:A [C]61:A G-C WC 19-XIX cWW cW-W - [-169.2(anti) C3'-endo lambda=54.7] [-166.7(anti) C3'-endo lambda=54.3] - d(C1'-C1')=10.63 d(N1-N9)=8.92 d(C6-C8)=9.84 tor(C1'-N1-N9-C1')=-6.3 - H-bonds[3]: "O6(carbonyl)-N4(amino)[2.95],N1(imino)-N3[2.87],N2(amino)-O2(carbonyl)[2.80]" - bp-pars: [-0.28 -0.15 -0.14 -10.86 -9.92 0.24] - 34 [5MU]54:A [1MA]58:A t-a rHoogsteen 24-XXIV tWH tW-M - [-161.5(anti) C3'-endo lambda=28.0] [-86.3(anti) C2'-endo lambda=22.3] - d(C1'-C1')=9.83 d(N1-N9)=7.27 d(C6-C8)=6.20 tor(C1'-N1-N9-C1')=178.7 - H-bonds[2]: "N3(imino)-N7[2.92],O2(carbonyl)-N6(amino)[3.25]" - bp-pars: [4.19 -1.62 0.24 -5.08 6.42 -104.19] - -**************************************************************************** -List of 4 multiplets - 1 nts=3 UAA [U]8:A,[A]14:A,[A]21:A - 2 nts=3 AUA [A]9:A,[U]12:A,[A]23:A - 3 nts=3 gCG [2MG]10:A,[C]25:A,[G]45:A - 4 nts=3 CGg [C]13:A,[G]22:A,[7MG]46:A - -**************************************************************************** -List of 2 helices - Note: a helix is defined by base-stacking interactions, regardless of bp - type and backbone connectivity, and may contain more than one stem. - helix#number[stems-contained] bps=number-of-base-pairs in the helix - bp-type: '|' for a canonical WC/wobble pair, '.' otherwise - helix-form: classification of a dinucleotide step comprising the bp - above the given designation and the bp that follows it. Types - include 'A', 'B' or 'Z' for the common A-, B- and Z-form helices, - '.' for an unclassified step, and 'x' for a step without a - continuous backbone. - -------------------------------------------------------------------- - helix#1[2] bps=15 - strand-1 5'-GCGGAUUcUGUGtPC-3' - bp-type ||||||||||||..| - strand-2 3'-CGCUUAAGACACaGG-5' - helix-form AA....xAAAAxx. - helical-rise: 3.00(0.90) * - helical-radius: 8.88(1.77) * - helical-axis: 0.617 0.739 -0.269 * - point-one: 52.699 41.360 47.877 * - point-two: 78.559 72.327 36.597 * - 1 [G]1:A [C]72:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.55 -0.28 -0.43 -6.30 -9.83 -0.70] - step-pars: [-0.38 -1.79 3.29 -3.43 7.63 35.08] - heli-pars: [-3.92 0.16 2.87 12.44 5.60 36.03] - bp2-pars: [0.13 -0.08 0.03 -7.96 -10.30 -2.67] - C1'-based: rise=3.52 twist=31.55 - C1'-based: h-rise=2.81 h-twist=31.94 - 2 [C]2:A [G]71:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.13 -0.08 0.03 -7.96 -10.30 -2.67] - step-pars: [0.05 -1.18 3.14 0.92 9.12 30.57] - heli-pars: [-3.66 0.07 2.69 16.83 -1.70 31.88] - bp2-pars: [-0.09 -0.11 0.08 -4.80 -11.89 0.28] - C1'-based: rise=3.72 twist=32.29 - C1'-based: h-rise=2.87 h-twist=33.51 - 3 [G]3:A [C]70:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.09 -0.11 0.08 -4.80 -11.89 0.28] - step-pars: [0.38 -1.60 2.63 -5.03 7.04 22.51] - heli-pars: [-5.46 -2.08 1.92 17.23 12.32 24.10] - bp2-pars: [-2.56 -0.51 0.46 11.05 -9.69 -1.55] - C1'-based: rise=3.62 twist=36.20 - C1'-based: h-rise=2.57 h-twist=37.91 - 4 [G]4:A [U]69:A G-U Wobble 28-XXVIII cWW cW-W - bp1-pars: [-2.56 -0.51 0.46 11.05 -9.69 -1.55] - step-pars: [0.03 -1.25 3.32 0.91 6.80 44.57] - heli-pars: [-2.23 0.04 3.11 8.90 -1.19 45.07] - bp2-pars: [0.10 -0.02 0.07 3.41 -17.40 5.57] - C1'-based: rise=3.24 twist=30.22 - C1'-based: h-rise=2.74 h-twist=30.24 - 5 [A]5:A [U]68:A A-U WC 20-XX cWW cW-W - bp1-pars: [0.10 -0.02 0.07 3.41 -17.40 5.57] - step-pars: [0.39 -1.63 3.19 2.24 9.71 32.34] - heli-pars: [-4.24 -0.34 2.63 16.94 -3.91 33.80] - bp2-pars: [0.06 -0.13 -0.08 -0.63 -23.71 5.50] - C1'-based: rise=3.39 twist=32.74 - C1'-based: h-rise=2.40 h-twist=33.28 - 6 [U]6:A [A]67:A U-A WC 20-XX cWW cW-W - bp1-pars: [0.06 -0.13 -0.08 -0.63 -23.71 5.50] - step-pars: [-0.51 -1.38 3.35 -1.47 10.25 30.18] - heli-pars: [-4.31 0.68 2.77 19.00 2.72 31.87] - bp2-pars: [-0.01 -0.20 0.02 -3.19 -2.38 0.30] - C1'-based: rise=3.74 twist=31.47 - C1'-based: h-rise=2.68 h-twist=32.45 - 7 [U]7:A [A]66:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.01 -0.20 0.02 -3.19 -2.38 0.30] - step-pars: [-0.29 -2.19 3.21 1.86 2.40 34.52] - heli-pars: [-4.03 0.76 3.04 4.04 -3.12 34.65] - bp2-pars: [0.27 0.02 0.04 1.61 -11.93 0.87] - C1'-based: rise=3.47 twist=32.85 - C1'-based: h-rise=3.20 h-twist=32.86 - 8 [5MC]49:A [G]65:A c-G WC 19-XIX cWW cW-W - bp1-pars: [0.27 0.02 0.04 1.61 -11.93 0.87] - step-pars: [-0.97 -2.12 3.27 -0.28 6.57 27.97] - heli-pars: [-5.64 1.89 2.72 13.35 0.57 28.72] - bp2-pars: [-0.13 -0.17 -0.11 -1.83 -6.15 -2.40] - C1'-based: rise=3.33 twist=30.23 - C1'-based: h-rise=2.50 h-twist=30.85 - 9 [U]50:A [A]64:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.13 -0.17 -0.11 -1.83 -6.15 -2.40] - step-pars: [0.24 -1.38 3.46 1.62 8.55 31.58] - heli-pars: [-3.93 -0.14 3.00 15.34 -2.91 32.73] - bp2-pars: [-0.14 -0.17 -0.26 -6.20 -13.77 2.27] - C1'-based: rise=3.71 twist=31.73 - C1'-based: h-rise=2.89 h-twist=32.36 - 10 [G]51:A [C]63:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.14 -0.17 -0.26 -6.20 -13.77 2.27] - step-pars: [0.13 -1.06 3.07 -2.26 5.14 30.35] - heli-pars: [-2.91 -0.64 2.83 9.72 4.27 30.85] - bp2-pars: [-0.27 -0.09 0.03 -1.47 -10.84 2.55] - C1'-based: rise=3.61 twist=31.97 - C1'-based: h-rise=3.15 h-twist=32.08 - 11 [U]52:A [A]62:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.27 -0.09 0.03 -1.47 -10.84 2.55] - step-pars: [0.72 -1.88 3.55 2.01 4.85 32.42] - heli-pars: [-4.21 -0.92 3.28 8.62 -3.57 32.83] - bp2-pars: [-0.28 -0.15 -0.14 -10.86 -9.92 0.24] - C1'-based: rise=3.24 twist=32.28 - C1'-based: h-rise=2.77 h-twist=32.47 - 12 [G]53:A [C]61:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.28 -0.15 -0.14 -10.86 -9.92 0.24] - step-pars: [-2.11 -2.67 3.27 -0.22 -1.68 90.83] - heli-pars: [-1.84 1.48 3.31 -1.18 0.15 90.84] - bp2-pars: [4.19 -1.62 0.24 -5.08 6.42 -104.19] - C1'-based: rise=3.59 twist=64.24 - C1'-based: h-rise=3.63 h-twist=64.28 - 13 [5MU]54:A [1MA]58:A t-a rHoogsteen 24-XXIV tWH tW-M - bp1-pars: [4.19 -1.62 0.24 -5.08 6.42 -104.19] - step-pars: [2.32 -2.43 3.24 8.10 3.10 42.44] - heli-pars: [-3.61 -2.33 3.43 4.23 -11.05 43.27] - bp2-pars: [0.68 -5.63 0.20 20.12 2.80 -90.54] - C1'-based: rise=3.92 twist=-37.53 - C1'-based: h-rise=3.37 h-twist=-38.56 - 14 [PSU]55:A [G]18:A P+G -- 00-n/a tSW tm+W - bp1-pars: [0.68 -5.63 0.20 20.12 2.80 -90.54] - step-pars: [-0.74 4.41 7.73 -18.48 5.37 83.92] - heli-pars: [2.94 -0.48 7.95 3.97 13.66 85.69] - bp2-pars:* [0.46 -0.05 -0.07 26.00 -24.90 0.73] - C1'-based: rise=5.73 twist=11.69 - C1'-based: h-rise=6.20 h-twist=12.44 - 15 [C]56:A [G]19:A C-G WC 19-XIX cWW cW-W - -------------------------------------------------------------------------- - helix#2[2] bps=15 - strand-1 5'-AAPcUGGAgCUCAGu-3' - bp-type ...||||.||||... - strand-2 3'-UcAGACCgCGAGUCU-5' - helix-form x..AAAAxAA.xxx - helical-rise: 3.07(1.12) * - helical-radius: 8.89(2.35) * - helical-axis: 0.071 0.444 0.893 * - point-one: 68.999 35.486 -4.554 * - point-two: 72.025 54.504 33.741 * - 1 [A]36:A [U]33:A A-U -- 00-n/a ... .... - bp1-pars: [-6.01 -9.48 1.18 -12.36 20.63 -53.95] - step-pars: [1.47 -1.65 4.93 -4.20 19.62 71.57] - heli-pars: [-2.27 -1.41 4.34 16.46 3.52 73.97] - bp2-pars: [-6.79 -1.66 0.71 5.43 9.64 16.62] - C1'-based: rise=6.20 twist=37.72 - C1'-based: h-rise=5.30 h-twist=40.47 - 2 [A]38:A [OMC]32:A A-c -- 00-n/a ... .... - bp1-pars: [-6.79 -1.66 0.71 5.43 9.64 16.62] - step-pars: [-0.34 -1.04 2.91 -2.43 7.83 34.10] - heli-pars: [-2.74 0.25 2.63 13.12 4.07 35.05] - bp2-pars: [-4.28 -0.21 -0.11 17.90 -8.14 13.00] - C1'-based: rise=3.92 twist=18.94 - C1'-based: h-rise=3.22 h-twist=19.11 - 3 [PSU]39:A [A]31:A P-A -- 00-n/a ... .... - bp1-pars: [-4.28 -0.21 -0.11 17.90 -8.14 13.00] - step-pars: [-0.27 -0.82 3.27 -4.14 9.62 51.78] - heli-pars: [-1.54 0.04 3.09 10.89 4.69 52.76] - bp2-pars: [0.43 0.11 -0.04 15.02 -18.34 7.48] - C1'-based: rise=3.59 twist=26.24 - C1'-based: h-rise=2.96 h-twist=26.57 - 4 [5MC]40:A [G]30:A c-G WC 19-XIX cWW cW-W - bp1-pars: [0.43 0.11 -0.04 15.02 -18.34 7.48] - step-pars: [-0.62 -2.09 3.62 -2.87 6.90 30.39] - heli-pars: [-5.25 0.59 3.13 12.92 5.37 31.28] - bp2-pars: [-0.36 -0.06 -0.01 -2.36 -9.48 2.56] - C1'-based: rise=3.06 twist=34.21 - C1'-based: h-rise=2.26 h-twist=34.54 - 5 [U]41:A [A]29:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.36 -0.06 -0.01 -2.36 -9.48 2.56] - step-pars: [0.03 -1.93 3.12 -1.86 6.18 28.01] - heli-pars: [-5.13 -0.44 2.64 12.55 3.79 28.73] - bp2-pars: [-0.15 -0.02 0.37 -2.46 -10.66 2.46] - C1'-based: rise=3.44 twist=27.41 - C1'-based: h-rise=2.67 h-twist=27.91 - 6 [G]42:A [C]28:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.15 -0.02 0.37 -2.46 -10.66 2.46] - step-pars: [-0.28 -1.48 3.32 0.16 3.71 38.46] - heli-pars: [-2.69 0.45 3.17 5.62 -0.25 38.63] - bp2-pars: [-0.16 -0.12 0.37 -6.67 -17.68 -4.27] - C1'-based: rise=3.25 twist=38.25 - C1'-based: h-rise=2.95 h-twist=38.33 - 7 [G]43:A [C]27:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.16 -0.12 0.37 -6.67 -17.68 -4.27] - step-pars: [-0.65 -1.40 3.43 6.18 7.91 38.01] - heli-pars: [-3.02 1.69 2.96 11.89 -9.30 39.27] - bp2-pars: [0.31 1.43 -0.30 -22.18 -34.08 -17.60] - C1'-based: rise=2.93 twist=34.62 - C1'-based: h-rise=2.33 h-twist=34.93 - 8 [A]44:A [M2G]26:A A-g Imino 08-VIII cWW cW-W - bp1-pars: [0.31 1.43 -0.30 -22.18 -34.08 -17.60] - step-pars: [-2.98 -2.78 3.48 16.51 13.48 58.75] - heli-pars: [-3.23 3.55 2.03 13.28 -16.25 62.17] - bp2-pars: [-0.17 -0.11 -0.28 -9.56 -12.57 -0.80] - C1'-based: rise=4.47 twist=63.83 - C1'-based: h-rise=2.43 h-twist=66.44 - 9 [2MG]10:A [C]25:A g-C WC 19-XIX cWW cW-W - bp1-pars: [-0.17 -0.11 -0.28 -9.56 -12.57 -0.80] - step-pars: [-0.84 -1.48 2.99 -4.64 7.08 37.77] - heli-pars: [-3.01 0.77 2.76 10.77 7.06 38.67] - bp2-pars: [0.23 -0.18 0.23 -6.25 -17.05 2.13] - C1'-based: rise=3.39 twist=35.78 - C1'-based: h-rise=2.88 h-twist=36.21 - 10 [C]11:A [G]24:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.23 -0.18 0.23 -6.25 -17.05 2.13] - step-pars: [-0.37 -1.25 3.30 0.83 6.45 30.80] - heli-pars: [-3.48 0.84 2.97 11.98 -1.53 31.46] - bp2-pars: [-0.14 -0.01 0.19 -10.59 -4.26 -5.88] - C1'-based: rise=3.48 twist=33.49 - C1'-based: h-rise=2.90 h-twist=34.12 - 11 [U]12:A [A]23:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.14 -0.01 0.19 -10.59 -4.26 -5.88] - step-pars: [1.76 -1.96 2.93 3.03 1.55 27.99] - heli-pars: [-4.35 -2.97 2.99 3.19 -6.24 28.19] - bp2-pars: [0.25 -0.15 0.00 5.91 1.20 0.48] - C1'-based: rise=3.74 twist=25.56 - C1'-based: h-rise=3.70 h-twist=25.80 - 12 [C]13:A [G]22:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.25 -0.15 0.00 5.91 1.20 0.48] - step-pars: [-2.36 -0.34 3.26 -0.44 -7.67 56.70] - heli-pars: [0.07 2.44 3.29 -8.03 0.46 57.18] - bp2-pars: [-4.14 -1.91 0.77 4.62 12.12 -103.09] - C1'-based: rise=3.15 twist=84.28 - C1'-based: h-rise=3.15 h-twist=84.92 - 13 [A]14:A [U]8:A A-U rHoogsteen 24-XXIV tHW tM-W - bp1-pars: [-4.14 -1.91 0.77 4.62 12.12 -103.09] - step-pars: [2.70 -3.27 3.33 2.01 8.63 -64.09] - heli-pars: [2.67 2.62 3.62 -8.09 1.88 -64.64] - bp2-pars: [0.12 3.74 0.17 4.74 -0.97 155.68] - C1'-based: rise=2.99 twist=5.67 - C1'-based: h-rise=3.36 h-twist=4.58 - 14 [G]15:A [C]48:A G+C rWC 22-XXII tWW tW+W - bp1-pars: [0.12 3.74 0.17 4.74 -0.97 155.68] - step-pars: [-2.05 -3.03 2.66 -27.52 20.71 -177.11] - heli-pars: [1.51 -1.03 2.66 -10.36 -13.76 -177.23] - bp2-pars: [-2.45 -3.67 0.11 -29.36 -48.29 -141.43] - C1'-based: rise=3.93 twist=6.88 - C1'-based: h-rise=3.95 h-twist=6.83 - 15 [H2U]16:A [U]59:A u+U -- 00-n/a tSW tm+W - -**************************************************************************** -List of 4 stems - Note: a stem is defined as a helix consisting of only canonical WC/wobble - pairs, with a continuous backbone. - stem#number[#helix-number containing this stem] - Other terms are defined as in the above Helix section. - -------------------------------------------------------------------- - stem#1[#1] bps=7 - strand-1 5'-GCGGAUU-3' - bp-type ||||||| - strand-2 3'-CGCUUAA-5' - helix-form AA.... - helical-rise: 2.68(0.30) - helical-radius: 8.98(0.42) - helical-axis: 0.647 0.665 -0.373 - point-one: 52.735 41.009 49.367 - point-two: 63.113 51.681 43.390 - 1 [G]1:A [C]72:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.55 -0.28 -0.43 -6.30 -9.83 -0.70] - step-pars: [-0.38 -1.79 3.29 -3.43 7.63 35.08] - heli-pars: [-3.92 0.16 2.87 12.44 5.60 36.03] - bp2-pars: [0.13 -0.08 0.03 -7.96 -10.30 -2.67] - C1'-based: rise=3.52 twist=31.55 - C1'-based: h-rise=2.81 h-twist=31.94 - 2 [C]2:A [G]71:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.13 -0.08 0.03 -7.96 -10.30 -2.67] - step-pars: [0.05 -1.18 3.14 0.92 9.12 30.57] - heli-pars: [-3.66 0.07 2.69 16.83 -1.70 31.88] - bp2-pars: [-0.09 -0.11 0.08 -4.80 -11.89 0.28] - C1'-based: rise=3.72 twist=32.29 - C1'-based: h-rise=2.87 h-twist=33.51 - 3 [G]3:A [C]70:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.09 -0.11 0.08 -4.80 -11.89 0.28] - step-pars: [0.38 -1.60 2.63 -5.03 7.04 22.51] - heli-pars: [-5.46 -2.08 1.92 17.23 12.32 24.10] - bp2-pars: [-2.56 -0.51 0.46 11.05 -9.69 -1.55] - C1'-based: rise=3.62 twist=36.20 - C1'-based: h-rise=2.57 h-twist=37.91 - 4 [G]4:A [U]69:A G-U Wobble 28-XXVIII cWW cW-W - bp1-pars: [-2.56 -0.51 0.46 11.05 -9.69 -1.55] - step-pars: [0.03 -1.25 3.32 0.91 6.80 44.57] - heli-pars: [-2.23 0.04 3.11 8.90 -1.19 45.07] - bp2-pars: [0.10 -0.02 0.07 3.41 -17.40 5.57] - C1'-based: rise=3.24 twist=30.22 - C1'-based: h-rise=2.74 h-twist=30.24 - 5 [A]5:A [U]68:A A-U WC 20-XX cWW cW-W - bp1-pars: [0.10 -0.02 0.07 3.41 -17.40 5.57] - step-pars: [0.39 -1.63 3.19 2.24 9.71 32.34] - heli-pars: [-4.24 -0.34 2.63 16.94 -3.91 33.80] - bp2-pars: [0.06 -0.13 -0.08 -0.63 -23.71 5.50] - C1'-based: rise=3.39 twist=32.74 - C1'-based: h-rise=2.40 h-twist=33.28 - 6 [U]6:A [A]67:A U-A WC 20-XX cWW cW-W - bp1-pars: [0.06 -0.13 -0.08 -0.63 -23.71 5.50] - step-pars: [-0.51 -1.38 3.35 -1.47 10.25 30.18] - heli-pars: [-4.31 0.68 2.77 19.00 2.72 31.87] - bp2-pars: [-0.01 -0.20 0.02 -3.19 -2.38 0.30] - C1'-based: rise=3.74 twist=31.47 - C1'-based: h-rise=2.68 h-twist=32.45 - 7 [U]7:A [A]66:A U-A WC 20-XX cWW cW-W - -------------------------------------------------------------------------- - stem#2[#2] bps=4 - strand-1 5'-gCUC-3' - bp-type |||| - strand-2 3'-CGAG-5' - helix-form AA. - helical-rise: 2.51(0.21) - helical-radius: 8.77(1.36) - helical-axis: -0.047 0.164 0.985 - point-one: 67.731 47.074 17.931 - point-two: 67.380 48.293 25.240 - 1 [2MG]10:A [C]25:A g-C WC 19-XIX cWW cW-W - bp1-pars: [-0.17 -0.11 -0.28 -9.56 -12.57 -0.80] - step-pars: [-0.84 -1.48 2.99 -4.64 7.08 37.77] - heli-pars: [-3.01 0.77 2.76 10.77 7.06 38.67] - bp2-pars: [0.23 -0.18 0.23 -6.25 -17.05 2.13] - C1'-based: rise=3.39 twist=35.78 - C1'-based: h-rise=2.88 h-twist=36.21 - 2 [C]11:A [G]24:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.23 -0.18 0.23 -6.25 -17.05 2.13] - step-pars: [-0.37 -1.25 3.30 0.83 6.45 30.80] - heli-pars: [-3.48 0.84 2.97 11.98 -1.53 31.46] - bp2-pars: [-0.14 -0.01 0.19 -10.59 -4.26 -5.88] - C1'-based: rise=3.48 twist=33.49 - C1'-based: h-rise=2.90 h-twist=34.12 - 3 [U]12:A [A]23:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.14 -0.01 0.19 -10.59 -4.26 -5.88] - step-pars: [1.76 -1.96 2.93 3.03 1.55 27.99] - heli-pars: [-4.35 -2.97 2.99 3.19 -6.24 28.19] - bp2-pars: [0.25 -0.15 0.00 5.91 1.20 0.48] - C1'-based: rise=3.74 twist=25.56 - C1'-based: h-rise=3.70 h-twist=25.80 - 4 [C]13:A [G]22:A C-G WC 19-XIX cWW cW-W - -------------------------------------------------------------------------- - stem#3[#2] bps=4 - strand-1 5'-CCAG-3' - bp-type |||| - strand-2 3'-GGUc-5' - helix-form AAA - helical-rise: 2.65(0.19) - helical-radius: 9.23(0.43) - helical-axis: -0.063 -0.509 -0.859 - point-one: 70.994 45.040 11.808 - point-two: 70.498 41.059 5.092 - 1 [C]27:A [G]43:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.16 -0.12 0.37 6.67 -17.68 -4.27] - step-pars: [0.28 -1.48 3.32 -0.16 3.71 38.46] - heli-pars: [-2.69 -0.45 3.17 5.62 0.25 38.63] - bp2-pars: [0.15 -0.02 0.37 2.46 -10.66 2.46] - C1'-based: rise=3.25 twist=38.25 - C1'-based: h-rise=2.95 h-twist=38.33 - 2 [C]28:A [G]42:A C-G WC 19-XIX cWW cW-W - bp1-pars: [0.15 -0.02 0.37 2.46 -10.66 2.46] - step-pars: [-0.03 -1.93 3.12 1.86 6.18 28.01] - heli-pars: [-5.13 0.44 2.64 12.55 -3.79 28.73] - bp2-pars: [0.36 -0.06 -0.01 2.36 -9.48 2.56] - C1'-based: rise=3.44 twist=27.41 - C1'-based: h-rise=2.67 h-twist=27.91 - 3 [A]29:A [U]41:A A-U WC 20-XX cWW cW-W - bp1-pars: [0.36 -0.06 -0.01 2.36 -9.48 2.56] - step-pars: [0.62 -2.09 3.62 2.87 6.90 30.39] - heli-pars: [-5.25 -0.59 3.13 12.92 -5.37 31.28] - bp2-pars: [-0.43 0.11 -0.04 -15.02 -18.34 7.48] - C1'-based: rise=3.06 twist=34.21 - C1'-based: h-rise=2.26 h-twist=34.54 - 4 [G]30:A [5MC]40:A G-c WC 19-XIX cWW cW-W - -------------------------------------------------------------------------- - stem#4[#1] bps=5 - strand-1 5'-cUGUG-3' - bp-type ||||| - strand-2 3'-GACAC-5' - helix-form AAAA - helical-rise: 2.60(0.19) - helical-radius: 8.82(0.33) - helical-axis: 0.516 0.746 -0.421 - point-one: 63.644 55.644 42.791 - point-two: 68.950 63.325 38.459 - 1 [5MC]49:A [G]65:A c-G WC 19-XIX cWW cW-W - bp1-pars: [0.27 0.02 0.04 1.61 -11.93 0.87] - step-pars: [-0.97 -2.12 3.27 -0.28 6.57 27.97] - heli-pars: [-5.64 1.89 2.72 13.35 0.57 28.72] - bp2-pars: [-0.13 -0.17 -0.11 -1.83 -6.15 -2.40] - C1'-based: rise=3.33 twist=30.23 - C1'-based: h-rise=2.50 h-twist=30.85 - 2 [U]50:A [A]64:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.13 -0.17 -0.11 -1.83 -6.15 -2.40] - step-pars: [0.24 -1.38 3.46 1.62 8.55 31.58] - heli-pars: [-3.93 -0.14 3.00 15.34 -2.91 32.73] - bp2-pars: [-0.14 -0.17 -0.26 -6.20 -13.77 2.27] - C1'-based: rise=3.71 twist=31.73 - C1'-based: h-rise=2.89 h-twist=32.36 - 3 [G]51:A [C]63:A G-C WC 19-XIX cWW cW-W - bp1-pars: [-0.14 -0.17 -0.26 -6.20 -13.77 2.27] - step-pars: [0.13 -1.06 3.07 -2.26 5.14 30.35] - heli-pars: [-2.91 -0.64 2.83 9.72 4.27 30.85] - bp2-pars: [-0.27 -0.09 0.03 -1.47 -10.84 2.55] - C1'-based: rise=3.61 twist=31.97 - C1'-based: h-rise=3.15 h-twist=32.08 - 4 [U]52:A [A]62:A U-A WC 20-XX cWW cW-W - bp1-pars: [-0.27 -0.09 0.03 -1.47 -10.84 2.55] - step-pars: [0.72 -1.88 3.55 2.01 4.85 32.42] - heli-pars: [-4.21 -0.92 3.28 8.62 -3.57 32.83] - bp2-pars: [-0.28 -0.15 -0.14 -10.86 -9.92 0.24] - C1'-based: rise=3.24 twist=32.28 - C1'-based: h-rise=2.77 h-twist=32.47 - 5 [G]53:A [C]61:A G-C WC 19-XIX cWW cW-W - -**************************************************************************** -List of 1 lone WC/wobble pair - Note: lone WC/wobble pairs are assigned negative indices to differentiate - them from the stem numbers, which are positive. - ------------------------------------------------------------------ - -1 [G]19:A [C]56:A G-C WC 19-XIX cWW cW-W - -**************************************************************************** -List of 2 coaxial stacks - 1 Helix#1 contains 2 stems: [#1,#4] - 2 Helix#2 contains 2 stems: [#2,#3] - -**************************************************************************** -Note: for the various types of loops listed below, numbers within the first - set of brackets are the number of loop nts, and numbers in the second - set of brackets are the identities of the stems (positive number) or - lone WC/wobble pairs (negative numbers) to which they are linked. - -**************************************************************************** -List of 3 hairpin loops - 1 hairpin loop: nts=10; [8]; linked by [#2] - nts=10 CAGuuGGGAG [C]13:A,[A]14:A,[G]15:A,[H2U]16:A,[H2U]17:A,[G]18:A,[G]19:A,[G]20:A,[A]21:A,[G]22:A - nts=8 AGuuGGGA [A]14:A,[G]15:A,[H2U]16:A,[H2U]17:A,[G]18:A,[G]19:A,[G]20:A,[A]21:A - 2 hairpin loop: nts=11; [9]; linked by [#3] - nts=11 GAcUgAAgAPc [G]30:A,[A]31:A,[OMC]32:A,[U]33:A,[OMG]34:A,[A]35:A,[A]36:A,[YYG]37:A,[A]38:A,[PSU]39:A,[5MC]40:A - nts=9 AcUgAAgAP [A]31:A,[OMC]32:A,[U]33:A,[OMG]34:A,[A]35:A,[A]36:A,[YYG]37:A,[A]38:A,[PSU]39:A - 3 hairpin loop: nts=9; [7]; linked by [#4] - nts=9 GtPCGaUCC [G]53:A,[5MU]54:A,[PSU]55:A,[C]56:A,[G]57:A,[1MA]58:A,[U]59:A,[C]60:A,[C]61:A - nts=7 tPCGaUC [5MU]54:A,[PSU]55:A,[C]56:A,[G]57:A,[1MA]58:A,[U]59:A,[C]60:A - -**************************************************************************** -List of 1 junction - 1 4-way junction: nts=16; [2,1,5,0]; linked by [#1,#2,#3,#4] - nts=16 UUAgCgCGAGgUCcGA [U]7:A,[U]8:A,[A]9:A,[2MG]10:A,[C]25:A,[M2G]26:A,[C]27:A,[G]43:A,[A]44:A,[G]45:A,[7MG]46:A,[U]47:A,[C]48:A,[5MC]49:A,[G]65:A,[A]66:A - nts=2 UA [U]8:A,[A]9:A - nts=1 g [M2G]26:A - nts=5 AGgUC [A]44:A,[G]45:A,[7MG]46:A,[U]47:A,[C]48:A - nts=0 - -**************************************************************************** -This structure contains at least one pseudo-knot. - -**************************************************************************** -List of 1 non-loop single-stranded segment - 1 nts=4 ACCA [A]73:A,[C]74:A,[C]75:A,[A]76:A - -**************************************************************************** -Secondary structures in dot-bracket notation (dbn) as a whole and per chain ->dssr-40olMk nts=76 [whole] -GCGGAUUUAgCUCAGuuGGGAGAGCgCCAGAcUgAAgAPcUGGAGgUCcUGUGtPCGaUCCACAGAAUUCGCACCA -(((((((..((((.....[..)))).((((.........)))).....(((((..]....)))))))))))).... ->dssr-40olMk-A #1 nts=76 [chain] RNA -GCGGAUUUAgCUCAGuuGGGAGAGCgCCAGAcUgAAgAPcUGGAGgUCcUGUGtPCGaUCCACAGAAUUCGCACCA -(((((((..((((.....[..)))).((((.........)))).....(((((..]....)))))))))))).... - -**************************************************************************** -List of 104 H-bonds - 19 1566 #1 p 2.832 O/N [G]1:A.O6 [C]72:A.N4 - 20 1564 #2 p 2.879 N/N [G]1:A.N1 [C]72:A.N3 - 22 1563 #3 p 2.838 N/O [G]1:A.N2 [C]72:A.O2 - 39 1546 #4 p 3.006 O/N [C]2:A.O2 [G]71:A.N2 - 40 1544 #5 p 2.973 N/N [C]2:A.N3 [G]71:A.N1 - 42 1543 #6 p 2.860 N/O [C]2:A.N4 [G]71:A.O6 - 62 1523 #7 p 2.940 O/N [G]3:A.O6 [C]70:A.N4 - 63 1521 #8 p 2.873 N/N [G]3:A.N1 [C]70:A.N3 - 65 1520 #9 p 2.765 N/O [G]3:A.N2 [C]70:A.O2 - 85 1501 #10 p 2.913 O/N [G]4:A.O6 [U]69:A.N3 - 86 1500 #11 p 2.820 N/O [G]4:A.N1 [U]69:A.O2 - 108 1483 #12 p 3.151 N/O [A]5:A.N6 [U]68:A.O4 - 109 1481 #13 p 2.879 N/N [A]5:A.N1 [U]68:A.N3 - 128 1462 #14 p 2.781 N/N [U]6:A.N3 [A]67:A.N1 - 130 1461 #15 p 3.037 O/N [U]6:A.O4 [A]67:A.N6 - 143 1063 #16 o 2.677 O/O [U]7:A.O2' [5MC]49:A.OP2 - 148 1440 #17 p 2.733 N/N [U]7:A.N3 [A]66:A.N1 - 150 1439 #18 p 2.800 O/N [U]7:A.O4 [A]66:A.N6 - 163 451 #19 o 2.682 O/N [U]8:A.O2' [A]21:A.N1 - 167 296 #20 p 3.005 O/N [U]8:A.O2 [A]14:A.N6 - 168 293 #21 p 2.741 N/N [U]8:A.N3 [A]14:A.N7 - 175 276 #22 p 3.006 O/N [A]9:A.OP2 [C]13:A.N4 - 176 1017 #23 p 3.340 O/N [A]9:A.O5' [7MG]46:A.N2 - 183 236 #24 o 2.900 O/N [A]9:A.O2' [C]11:A.N4 - 187 495 #25 p 2.859 N/N [A]9:A.N7 [A]23:A.N6 - 190 480 #26 p 3.115 N/O [A]9:A.N6 [A]23:A.OP2 - 190 492 #27 p 2.922 N/N [A]9:A.N6 [A]23:A.N7 - 212 540 #28 p 2.839 O/N [2MG]10:A.O6 [C]25:A.N4 - 212 994 #29 p 3.062 O/N [2MG]10:A.O6 [G]45:A.N2 - 213 538 #30 p 2.919 N/N [2MG]10:A.N1 [C]25:A.N3 - 215 537 #31 p 2.925 N/O [2MG]10:A.N2 [C]25:A.O2 - 233 520 #32 p 2.699 O/N [C]11:A.O2 [G]24:A.N2 - 234 518 #33 p 2.823 N/N [C]11:A.N3 [G]24:A.N1 - 236 517 #34 p 3.004 N/O [C]11:A.N4 [G]24:A.O6 - 254 496 #35 p 2.955 N/N [U]12:A.N3 [A]23:A.N1 - 256 495 #36 p 2.812 O/N [U]12:A.O4 [A]23:A.N6 - 273 475 #37 p 2.735 O/N [C]13:A.O2 [G]22:A.N2 - 274 473 #38 p 2.901 N/N [C]13:A.N3 [G]22:A.N1 - 276 472 #39 p 2.884 N/O [C]13:A.N4 [G]22:A.O6 - 319 1055 #40 p 2.783 N/O [G]15:A.N1 [C]48:A.O2 - 321 1056 #41 p 2.833 N/N [G]15:A.N2 [C]48:A.N3 - 335 1292 #42 o 2.894 O/O [H2U]16:A.O2' [U]59:A.O4 - 335 1310 #43 o 3.463 O/N [H2U]16:A.O2' [C]60:A.N3 - 339 1289 #44 p 2.799 N/O [H2U]16:A.N3 [U]59:A.O2 - 355 365 #45 o 2.966 O/O [H2U]17:A.O2' [G]18:A.OP1 - 372 1249 #46 p 3.293 O/N [G]18:A.O3' [G]57:A.N2 - 374 1247 #47 o 3.044 O/N [G]18:A.O2' [G]57:A.N1 - 374 1249 #48 o 2.713 O/N [G]18:A.O2' [G]57:A.N2 - 382 1196 #49 p 2.779 N/O [G]18:A.N1 [PSU]55:A.O4 - 384 1196 #50 p 2.939 N/O [G]18:A.N2 [PSU]55:A.O4 - 384 1255 #51 p 3.222 N/O [G]18:A.N2 [1MA]58:A.O5' - 388 1312 #52 p 3.272 O/N [G]19:A.OP1 [C]60:A.N4 - 393 1249 #53 p 3.171 O/N [G]19:A.O4' [G]57:A.N2 - 404 1226 #54 p 3.030 O/N [G]19:A.O6 [C]56:A.N4 - 405 1224 #55 p 2.927 N/N [G]19:A.N1 [C]56:A.N3 - 407 1223 #56 p 2.817 N/O [G]19:A.N2 [C]56:A.O2 - 430 461 #57 p 3.240 N/O [G]20:A.N2 [G]22:A.O4' - 469 1015 #58 p 2.868 N/N [G]22:A.N7 [7MG]46:A.N1 - 472 1017 #59 p 2.994 O/N [G]22:A.O6 [7MG]46:A.N2 - 560 969 #60 p 2.844 O/N [M2G]26:A.O6 [A]44:A.N6 - 561 970 #61 p 2.870 N/N [M2G]26:A.N1 [A]44:A.N1 - 582 949 #62 p 3.023 O/N [C]27:A.O2 [G]43:A.N2 - 583 947 #63 p 2.980 N/N [C]27:A.N3 [G]43:A.N1 - 585 946 #64 p 2.923 N/O [C]27:A.N4 [G]43:A.O6 - 602 926 #65 p 2.771 O/N [C]28:A.O2 [G]42:A.N2 - 603 924 #66 p 2.981 N/N [C]28:A.N3 [G]42:A.N1 - 605 923 #67 p 3.151 N/O [C]28:A.N4 [G]42:A.O6 - 625 903 #68 p 3.061 N/O [A]29:A.N6 [U]41:A.O4 - 626 901 #69 p 2.871 N/N [A]29:A.N1 [U]41:A.N3 - 647 882 #70 p 3.356 O/N [G]30:A.O6 [5MC]40:A.N4 - 648 880 #71 p 3.050 N/N [G]30:A.N1 [5MC]40:A.N3 - 650 879 #72 p 2.691 N/O [G]30:A.N2 [5MC]40:A.O2 - 671 851 #73 x 3.184 N/O [A]31:A.N1 [PSU]39:A.O2 - 681 840 #74 p 3.012 O/N [OMC]32:A.O2 [A]38:A.N6 - 706 754 #75 o 2.368 O/N [U]33:A.O2' [A]35:A.N7 - 706 820 #76 ? 3.411 O/O [U]33:A.O2' [YYG]37:A.O22 - 711 764 #77 p 2.799 N/O [U]33:A.N3 [A]36:A.OP2 - 726 746 #78 o 3.327 O/O [OMG]34:A.O2' [A]35:A.O4' - 757 820 #79 ? 3.729 N/O [A]35:A.N6 [YYG]37:A.O22 - 772 790 #80 o 2.488 O/O [A]36:A.O2' [YYG]37:A.O4' - 1031 1069 #81 o 3.211 O/O [U]47:A.O2' [5MC]49:A.O3' - 1031 1083 #82 o 2.706 O/O [U]47:A.O2' [U]50:A.OP1 - 1051 1062 #83 o 3.125 O/O [C]48:A.O2' [5MC]49:A.OP1 - 1051 1285 #84 o 3.068 O/O [C]48:A.O2' [U]59:A.O2' - 1075 1419 #85 p 2.916 O/N [5MC]49:A.O2 [G]65:A.N2 - 1076 1417 #86 p 3.037 N/N [5MC]49:A.N3 [G]65:A.N1 - 1078 1416 #87 p 3.011 N/O [5MC]49:A.N4 [G]65:A.O6 - 1097 1395 #88 p 2.789 N/N [U]50:A.N3 [A]64:A.N1 - 1099 1394 #89 p 2.814 O/N [U]50:A.O4 [A]64:A.N6 - 1119 1374 #90 p 2.889 O/N [G]51:A.O6 [C]63:A.N4 - 1120 1372 #91 p 2.795 N/N [G]51:A.N1 [C]63:A.N3 - 1122 1371 #92 p 2.743 N/O [G]51:A.N2 [C]63:A.O2 - 1140 1353 #93 p 2.816 N/N [U]52:A.N3 [A]62:A.N1 - 1142 1352 #94 p 2.963 O/N [U]52:A.O4 [A]62:A.N6 - 1162 1332 #95 p 2.947 O/N [G]53:A.O6 [C]61:A.N4 - 1163 1330 #96 p 2.872 N/N [G]53:A.N1 [C]61:A.N3 - 1165 1329 #97 p 2.796 N/O [G]53:A.N2 [C]61:A.O2 - 1170 1266 #98 p 2.917 N/N [5MU]54:A.N3 [1MA]58:A.N7 - 1175 1269 #99 p 3.247 O/N [5MU]54:A.O2 [1MA]58:A.N6 - 1191 1254 #100 p 2.766 N/O [PSU]55:A.N3 [1MA]58:A.OP2 - 1199 1243 #101 o 2.717 O/N [PSU]55:A.O2' [G]57:A.N7 - 1262 1297 #102 o 2.418 O/O [1MA]58:A.O2' [C]60:A.OP2 - 1296 1332 #103 p 3.121 O/N [C]60:A.OP1 [C]61:A.N4 - 1496 1512 #104 o 3.164 O/O [U]69:A.O2' [C]70:A.O4' - -**************************************************************************** -List of 8 additional files - 1 dssr-stems.pdb -- MODEL/ENDMDL delineated stems - 2 dssr-helices.pdb -- MODEL/ENDMDL delineated helices (pseudo/coaxial) - 3 dssr-pairs.pdb -- MODEL/ENDMDL delineated base pairs - 4 dssr-multiplets.pdb -- MODEL/ENDMDL delineated multiplets - 5 dssr-hairpins.pdb -- MODEL/ENDMDL delineated hairpin loops - 6 dssr-2ndstrs.ct -- secondary structures in the connect format - 7 dssr-2ndstrs.dbn -- secondary structures in the dot-bracket notation - 8 dssr-torsions.txt -- Backbone torsion angles and suite names diff --git a/jsmol/data/1fss.png b/jsmol/data/1fss.png deleted file mode 100644 index c2cf42e..0000000 Binary files a/jsmol/data/1fss.png and /dev/null differ diff --git a/jsmol/data/1fss.pse b/jsmol/data/1fss.pse deleted file mode 100644 index 5a76b29..0000000 Binary files a/jsmol/data/1fss.pse and /dev/null differ diff --git a/jsmol/data/1hxw.png b/jsmol/data/1hxw.png deleted file mode 100644 index 70b8777..0000000 Binary files a/jsmol/data/1hxw.png and /dev/null differ diff --git a/jsmol/data/1hxw.pngj b/jsmol/data/1hxw.pngj deleted file mode 100644 index 70b8777..0000000 Binary files a/jsmol/data/1hxw.pngj and /dev/null differ diff --git a/jsmol/data/1m19.pdb.gz b/jsmol/data/1m19.pdb.gz deleted file mode 100644 index 7e3e0dd..0000000 Binary files a/jsmol/data/1m19.pdb.gz and /dev/null differ diff --git a/jsmol/data/2bxaH.pdb b/jsmol/data/2bxaH.pdb deleted file mode 100644 index a05bc4e..0000000 --- a/jsmol/data/2bxaH.pdb +++ /dev/null @@ -1,18058 +0,0 @@ -USER MOD reduce.3.14.080821 H: found=0, std=0, add=8092, rem=0, adj=169 -HEADER TRANSPORT PROTEIN 26-JUL-05 2BXA -TITLE HUMAN SERUM ALBUMIN COMPLEXED WITH 3-CARBOXY-4-METHYL-5- -TITLE 2 PROPYL-2-FURANPROPANOIC ACID (CMPF) -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: SERUM ALBUMIN; -COMPND 3 CHAIN: A, B; -COMPND 4 SYNONYM: HUMAN SERUM ALBUMIN; -COMPND 5 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; -SOURCE 3 ORGANISM_COMMON: HUMAN; -SOURCE 4 ORGANISM_TAXID: 9606; -SOURCE 5 TISSUE: PLASMA; -SOURCE 6 EXPRESSION_SYSTEM: PICHIA PASTORIS; -SOURCE 7 EXPRESSION_SYSTEM_TAXID: 4922 -KEYWDS TRANSPORT PROTEIN, ALBUMIN, CARRIER PROTEIN, LIPID-BINDING, -KEYWDS 2 METAL-BINDING, DRUG-BINDING, -KEYWDS 3 3-CARBOXY-4-METHYL-5-PROPYL-2- FURANPROPANOIC ACID (CMPF) -EXPDTA X-RAY DIFFRACTION -AUTHOR J.GHUMAN,P.A.ZUNSZAIN,I.PETITPAS,A.A.BHATTACHARYA,M.OTAGIRI, -AUTHOR 2 S.CURRY -REVDAT 3 24-FEB-09 2BXA 1 VERSN -REVDAT 2 20-DEC-06 2BXA 1 JRNL -REVDAT 1 22-SEP-05 2BXA 0 -JRNL AUTH J.GHUMAN,P.A.ZUNSZAIN,I.PETITPAS,A.A.BHATTACHARYA, -JRNL AUTH 2 M.OTAGIRI,S.CURRY -JRNL TITL STRUCTURAL BASIS OF THE DRUG-BINDING SPECIFICITY -JRNL TITL 2 OF HUMAN SERUM ALBUMIN. -JRNL REF J.MOL.BIOL. V. 353 38 2005 -JRNL REFN ISSN 0022-2836 -JRNL PMID 16169013 -JRNL DOI 10.1016/J.JMB.2005.07.075 -REMARK 2 -REMARK 2 RESOLUTION. 2.35 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : CNS 1.1 -REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- -REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, -REMARK 3 : READ,RICE,SIMONSON,WARREN -REMARK 3 -REMARK 3 REFINEMENT TARGET : MLF -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.35 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.2 -REMARK 3 DATA CUTOFF (SIGMA(F)) : 0 -REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL -REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL -REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 95.3 -REMARK 3 NUMBER OF REFLECTIONS : 50082 -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING SET) : 0.23 -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL -REMARK 3 -REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. -REMARK 3 TOTAL NUMBER OF BINS USED : NULL -REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL -REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL -REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL -REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL -REMARK 3 BIN R VALUE (WORKING SET) : NULL -REMARK 3 BIN FREE R VALUE : NULL -REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL -REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 8596 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 68 -REMARK 3 SOLVENT ATOMS : 0 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.35 -REMARK 3 ESD FROM SIGMAA (A) : 0.45 -REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 -REMARK 3 -REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.41 -REMARK 3 ESD FROM C-V SIGMAA (A) : 0.48 -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 BOND LENGTHS (A) : 0.007 -REMARK 3 BOND ANGLES (DEGREES) : 1.2 -REMARK 3 DIHEDRAL ANGLES (DEGREES) : 19.3 -REMARK 3 IMPROPER ANGLES (DEGREES) : 0.85 -REMARK 3 -REMARK 3 ISOTROPIC THERMAL MODEL : NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 BULK SOLVENT MODELING. -REMARK 3 METHOD USED : FLAT MODEL -REMARK 3 KSOL : 0.294532 -REMARK 3 BSOL : 50.0211 -REMARK 3 -REMARK 3 NCS MODEL : NULL -REMARK 3 -REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT -REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL -REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM -REMARK 3 PARAMETER FILE 2 : CPF.PAR -REMARK 3 PARAMETER FILE 4 : WATER_REP.PARAM -REMARK 3 PARAMETER FILE 5 : NULL -REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP -REMARK 3 TOPOLOGY FILE 2 : CPF.TOP -REMARK 3 TOPOLOGY FILE 4 : NULL -REMARK 3 TOPOLOGY FILE 5 : NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 2BXA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JUL-05. -REMARK 100 THE PDBE ID CODE IS EBI-25050. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : 15-JUN-03 -REMARK 200 TEMPERATURE (KELVIN) : 298.0 -REMARK 200 PH : 7.00 -REMARK 200 NUMBER OF CRYSTALS USED : 1 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y -REMARK 200 RADIATION SOURCE : SRS -REMARK 200 BEAMLINE : PX9.6 -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M -REMARK 200 WAVELENGTH OR RANGE (A) : 0.87 -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : CCD -REMARK 200 DETECTOR MANUFACTURER : ADSC -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM -REMARK 200 DATA SCALING SOFTWARE : CCP4 (SCALA) -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 50096 -REMARK 200 RESOLUTION RANGE HIGH (A) : 2.350 -REMARK 200 RESOLUTION RANGE LOW (A) : 49.200 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 95.5 -REMARK 200 DATA REDUNDANCY : 1.800 -REMARK 200 R MERGE (I) : 0.04000 -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : 10.3000 -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.35 -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.50 -REMARK 200 COMPLETENESS FOR SHELL (%) : 95.2 -REMARK 200 DATA REDUNDANCY IN SHELL : 1.70 -REMARK 200 R MERGE FOR SHELL (I) : 0.38000 -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : 2.200 -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT -REMARK 200 SOFTWARE USED: CNS -REMARK 200 STARTING MODEL: PDB ENTRY 1E78 -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 42 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA):NULL -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1, 2 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 GENERATING THE BIOMOLECULE -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC -REMARK 350 SOFTWARE USED: PQS -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 350 BIOMOLECULE: 2 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC -REMARK 350 SOFTWARE USED: PQS -REMARK 350 APPLY THE FOLLOWING TO CHAINS: B -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 465 -REMARK 465 MISSING RESIDUES -REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE -REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) -REMARK 465 -REMARK 465 M RES C SSSEQI -REMARK 465 ASP A 1 -REMARK 465 ALA A 2 -REMARK 465 HIS A 3 -REMARK 465 LYS A 4 -REMARK 465 THR A 79 -REMARK 465 LEU A 80 -REMARK 465 ARG A 81 -REMARK 465 GLU A 82 -REMARK 465 THR A 83 -REMARK 465 TYR A 84 -REMARK 465 GLY A 85 -REMARK 465 GLU A 86 -REMARK 465 MET A 87 -REMARK 465 LEU A 583 -REMARK 465 GLY A 584 -REMARK 465 LEU A 585 -REMARK 465 ASP B 1 -REMARK 465 ALA B 2 -REMARK 465 HIS B 3 -REMARK 465 LYS B 4 -REMARK 465 VAL B 77 -REMARK 465 ALA B 78 -REMARK 465 THR B 79 -REMARK 465 LEU B 80 -REMARK 465 ARG B 81 -REMARK 465 GLU B 82 -REMARK 465 THR B 83 -REMARK 465 TYR B 84 -REMARK 465 GLY B 85 -REMARK 465 GLU B 86 -REMARK 465 MET B 87 -REMARK 465 ALA B 88 -REMARK 465 LEU B 583 -REMARK 465 GLY B 584 -REMARK 465 LEU B 585 -REMARK 470 -REMARK 470 MISSING ATOM -REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; -REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; -REMARK 470 I=INSERTION CODE): -REMARK 470 M RES CSSEQI ATOMS -REMARK 470 LYS A 12 CE NZ -REMARK 470 LYS A 41 CE NZ -REMARK 470 ASP A 56 CG OD1 OD2 -REMARK 470 GLU A 60 CG CD OE1 OE2 -REMARK 470 LYS A 73 CD CE NZ -REMARK 470 LYS A 93 CG CD CE NZ -REMARK 470 GLN A 94 CD OE1 NE2 -REMARK 470 GLU A 97 CG CD OE1 OE2 -REMARK 470 ARG A 98 CG CD NE CZ NH1 NH2 -REMARK 470 ARG A 114 CD NE CZ NH1 NH2 -REMARK 470 LEU A 115 CG CD1 CD2 -REMARK 470 ARG A 117 CG CD NE CZ NH1 NH2 -REMARK 470 GLU A 119 CG CD OE1 OE2 -REMARK 470 LYS A 136 CE NZ -REMARK 470 LYS A 137 CD CE NZ -REMARK 470 LYS A 190 CE NZ -REMARK 470 LYS A 195 CE NZ -REMARK 470 LYS A 205 CE NZ -REMARK 470 LYS A 225 CD CE NZ -REMARK 470 LYS A 240 CD CE NZ -REMARK 470 LYS A 262 CE NZ -REMARK 470 LYS A 313 CG CD CE NZ -REMARK 470 LYS A 317 CG CD CE NZ -REMARK 470 LYS A 323 CD CE NZ -REMARK 470 LYS A 359 CE NZ -REMARK 470 LYS A 389 CD CE NZ -REMARK 470 GLU A 393 CG CD OE1 OE2 -REMARK 470 LYS A 402 CD CE NZ -REMARK 470 LYS A 436 CD CE NZ -REMARK 470 LYS A 439 CG CD CE NZ -REMARK 470 LYS A 444 CE NZ -REMARK 470 GLU A 505 CG CD OE1 OE2 -REMARK 470 PHE A 509 CG CD1 CD2 CE1 CE2 CZ -REMARK 470 HIS A 510 CG ND1 CD2 CE1 NE2 -REMARK 470 LEU A 516 CG CD1 CD2 -REMARK 470 LYS A 519 CG CD CE NZ -REMARK 470 GLU A 520 CG CD OE1 OE2 -REMARK 470 LYS A 524 CE NZ -REMARK 470 LYS A 536 CG CD CE NZ -REMARK 470 LYS A 538 CG CD CE NZ -REMARK 470 LYS A 541 CG CD CE NZ -REMARK 470 LYS A 545 CG CD CE NZ -REMARK 470 LYS A 560 CG CD CE NZ -REMARK 470 ASP A 562 CG OD1 OD2 -REMARK 470 ASP A 563 CG OD1 OD2 -REMARK 470 GLU A 565 CG CD OE1 OE2 -REMARK 470 PHE A 568 CG CD1 CD2 CE1 CE2 CZ -REMARK 470 GLU A 570 CG CD OE1 OE2 -REMARK 470 LYS A 573 CG CD CE NZ -REMARK 470 LYS A 574 CG CD CE NZ -REMARK 470 LEU A 575 CG CD1 CD2 -REMARK 470 GLN A 580 CG CD OE1 NE2 -REMARK 470 LYS B 12 CG CD CE NZ -REMARK 470 LEU B 31 CG CD1 CD2 -REMARK 470 GLN B 33 CG CD OE1 NE2 -REMARK 470 GLU B 37 CG CD OE1 OE2 -REMARK 470 HIS B 39 CG ND1 CD2 CE1 NE2 -REMARK 470 GLU B 60 CG CD OE1 OE2 -REMARK 470 LYS B 64 CE NZ -REMARK 470 LYS B 93 CG CD CE NZ -REMARK 470 GLN B 94 CG CD OE1 NE2 -REMARK 470 GLU B 97 CG CD OE1 OE2 -REMARK 470 ARG B 98 CG CD NE CZ NH1 NH2 -REMARK 470 GLN B 104 CG CD OE1 NE2 -REMARK 470 ARG B 114 CG CD NE CZ NH1 NH2 -REMARK 470 GLU B 119 CG CD OE1 OE2 -REMARK 470 GLU B 141 CG CD OE1 OE2 -REMARK 470 LYS B 159 CD CE NZ -REMARK 470 ARG B 160 CZ NH1 NH2 -REMARK 470 LYS B 162 CG CD CE NZ -REMARK 470 GLN B 170 CG CD OE1 NE2 -REMARK 470 LYS B 174 CG CD CE NZ -REMARK 470 LEU B 178 CG CD1 CD2 -REMARK 470 LYS B 181 CG CD CE NZ -REMARK 470 ARG B 186 CZ NH1 NH2 -REMARK 470 ASP B 187 CG OD1 OD2 -REMARK 470 LYS B 205 CD CE NZ -REMARK 470 ARG B 209 CD NE CZ NH1 NH2 -REMARK 470 LYS B 240 CG CD CE NZ -REMARK 470 HIS B 247 CG ND1 CD2 CE1 NE2 -REMARK 470 ASP B 269 CG OD1 OD2 -REMARK 470 LYS B 276 CG CD CE NZ -REMARK 470 GLU B 280 CG CD OE1 OE2 -REMARK 470 GLU B 297 CG CD OE1 OE2 -REMARK 470 ASP B 301 CG OD1 OD2 -REMARK 470 LYS B 313 CG CD CE NZ -REMARK 470 LYS B 317 CG CD CE NZ -REMARK 470 GLU B 321 CG CD OE1 OE2 -REMARK 470 LYS B 351 CE NZ -REMARK 470 LYS B 359 CE NZ -REMARK 470 ASP B 365 CG OD1 OD2 -REMARK 470 HIS B 367 CG ND1 CD2 CE1 NE2 -REMARK 470 LYS B 372 CE NZ -REMARK 470 LYS B 378 CG CD CE NZ -REMARK 470 LYS B 389 CE NZ -REMARK 470 GLN B 390 CD OE1 NE2 -REMARK 470 LYS B 439 CG CD CE NZ -REMARK 470 GLU B 442 CG CD OE1 OE2 -REMARK 470 LYS B 466 CG CD CE NZ -REMARK 470 GLU B 505 CG CD OE1 OE2 -REMARK 470 PHE B 509 CG CD1 CD2 CE1 CE2 CZ -REMARK 470 HIS B 510 CG ND1 CD2 CE1 NE2 -REMARK 470 ASP B 512 CB CG OD1 OD2 -REMARK 470 GLU B 518 CG CD OE1 OE2 -REMARK 470 LYS B 519 CG CD CE NZ -REMARK 470 GLU B 520 CG CD OE1 OE2 -REMARK 470 LYS B 524 CE NZ -REMARK 470 LYS B 536 CG CD CE NZ -REMARK 470 LYS B 541 CG CD CE NZ -REMARK 470 PHE B 554 CG CD1 CD2 CE1 CE2 CZ -REMARK 470 ASP B 562 CG OD1 OD2 -REMARK 470 LYS B 564 CG CD CE NZ -REMARK 470 GLU B 565 CG CD OE1 OE2 -REMARK 470 GLU B 570 CG CD OE1 OE2 -REMARK 470 LYS B 573 CG CD CE NZ -REMARK 470 LYS B 574 CG CD CE NZ -REMARK 470 LEU B 575 CG CD1 CD2 -REMARK 470 GLN B 580 CG CD OE1 NE2 -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 CYS A 558 CA - CB - SG ANGL. DEV. = 9.0 DEGREES -REMARK 500 PRO B 416 C - N - CA ANGL. DEV. = 9.4 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 ALA A 55 -71.04 -65.94 -REMARK 500 GLU A 57 40.63 -69.07 -REMARK 500 SER A 58 22.07 -171.25 -REMARK 500 ALA A 59 -109.20 -61.70 -REMARK 500 GLU A 60 -83.42 -71.74 -REMARK 500 VAL A 77 10.25 -149.15 -REMARK 500 GLU A 95 -94.08 2.26 -REMARK 500 GLN A 170 50.38 -118.11 -REMARK 500 ALA A 171 -169.43 -125.28 -REMARK 500 ASP A 269 -35.29 -39.33 -REMARK 500 GLU A 280 43.94 -102.15 -REMARK 500 ALA A 300 -85.85 -57.96 -REMARK 500 ALA A 307 -72.17 -48.55 -REMARK 500 SER A 312 150.18 -43.43 -REMARK 500 CYS A 361 0.16 -61.36 -REMARK 500 GLU A 492 -91.79 -115.90 -REMARK 500 PHE A 502 150.61 -46.06 -REMARK 500 LYS A 557 -89.24 -64.27 -REMARK 500 CYS A 558 -58.46 -28.31 -REMARK 500 ALA A 561 79.86 -159.88 -REMARK 500 ASP A 562 -173.70 48.38 -REMARK 500 ASP A 563 86.00 -67.08 -REMARK 500 THR B 52 2.57 -63.65 -REMARK 500 VAL B 54 -82.58 -45.49 -REMARK 500 GLU B 57 -159.45 -57.84 -REMARK 500 SER B 58 83.41 -8.93 -REMARK 500 ALA B 59 -142.40 -106.79 -REMARK 500 GLU B 60 -74.97 -52.43 -REMARK 500 CYS B 62 0.32 -64.50 -REMARK 500 CYS B 75 3.67 -63.19 -REMARK 500 GLU B 100 -7.06 -58.98 -REMARK 500 PRO B 118 -171.92 -57.20 -REMARK 500 TYR B 150 98.05 -66.34 -REMARK 500 ALA B 163 -8.34 -57.18 -REMARK 500 CYS B 169 7.13 -68.61 -REMARK 500 PHE B 223 65.18 -118.61 -REMARK 500 ILE B 271 -72.01 -117.17 -REMARK 500 LYS B 276 -73.85 -28.18 -REMARK 500 LYS B 281 174.55 -44.95 -REMARK 500 LEU B 283 -76.34 -29.76 -REMARK 500 ALA B 300 -86.36 -48.70 -REMARK 500 SER B 312 153.46 -43.79 -REMARK 500 ALA B 322 78.13 -153.38 -REMARK 500 ALA B 364 -77.45 -71.10 -REMARK 500 HIS B 440 161.27 -46.87 -REMARK 500 GLU B 442 -41.16 -23.52 -REMARK 500 VAL B 469 -13.44 -143.46 -REMARK 500 GLU B 492 -80.65 -115.69 -REMARK 500 SER B 517 155.45 -48.91 -REMARK 500 LYS B 538 -13.88 -43.21 -REMARK 500 GLU B 556 47.85 -87.52 -REMARK 500 LYS B 557 -71.35 -142.05 -REMARK 500 GLU B 565 -20.90 -175.89 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 TYR B 411 0.07 SIDE CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE C1F A2001 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC2 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE C1F A2002 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC3 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE C1F B2001 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC4 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE C1F B2002 -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 1AO6 RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN -REMARK 900 RELATED ID: 1BJ5 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC -REMARK 900 ACID -REMARK 900 RELATED ID: 1BKE RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN IN A COMPLEX WITH -REMARK 900 MYRISTIC ACID AND TRI-IODOBENZOIC ACID -REMARK 900 RELATED ID: 1BM0 RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN -REMARK 900 RELATED ID: 1E78 RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN -REMARK 900 RELATED ID: 1E7A RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN -REMARK 900 COMPLEXED WITH THE GENERAL ANESTHETIC PROPOFOL -REMARK 900 RELATED ID: 1E7B RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN -REMARK 900 COMPLEXED WITH HALOTHANE -REMARK 900 RELATED ID: 1E7C RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC -REMARK 900 ACID AND THE GENERAL ANESTHETIC HALOTHANE -REMARK 900 RELATED ID: 1E7E RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH DECANOIC -REMARK 900 ACID -REMARK 900 RELATED ID: 1E7F RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH DODECANOIC -REMARK 900 ACID -REMARK 900 RELATED ID: 1E7G RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC -REMARK 900 ACID -REMARK 900 RELATED ID: 1E7H RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 HEXADECANOIC ACID -REMARK 900 RELATED ID: 1E7I RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 OCTADECANOIC ACID -REMARK 900 RELATED ID: 1GNI RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-9- -REMARK 900 OCTADECENOIC ACID (OLEIC ACID) -REMARK 900 RELATED ID: 1GNJ RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH CIS-5,8 -REMARK 900 ,11,14-EICOSATETRAENOIC ACID (ARACHIDONIC -REMARK 900 ACID) -REMARK 900 RELATED ID: 1H9Z RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC -REMARK 900 ACID AND THE R-(+) ENANTIOMER OF WARFARIN -REMARK 900 RELATED ID: 1HA2 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTIC -REMARK 900 ACID AND THE S-(-) ENANTIOMER OF WARFARIN -REMARK 900 RELATED ID: 1HK1 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE -REMARK 900 (3,3',5,5'-TETRAIODO-L-THYRONINE) -REMARK 900 RELATED ID: 1HK2 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED -REMARK 900 WITH THYROXINE (3,3',5,5'-TETRAIODO-L- -REMARK 900 THYRONINE) -REMARK 900 RELATED ID: 1HK3 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED -REMARK 900 WITH THYROXINE (3,3',5,5'-TETRAIODO-L- -REMARK 900 THYRONINE) -REMARK 900 RELATED ID: 1HK4 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH THYROXINE -REMARK 900 (3,3',5,5'-TETRAIODO-L-THYRONINE) AND -REMARK 900 MYRISTIC ACID (TETRADECANOIC ACID) -REMARK 900 RELATED ID: 1HK5 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN MUTANT R218H COMPLEXED -REMARK 900 WITH THYROXINE (3,3',5,5'-TETRAIODO-L- -REMARK 900 THYRONINE) AND MYRISTIC ACID (TETRADECANOIC -REMARK 900 ACID) -REMARK 900 RELATED ID: 1N5U RELATED DB: PDB -REMARK 900 X-RAY STUDY OF HUMAN SERUM ALBUMIN -REMARK 900 COMPLEXED WITH HEME -REMARK 900 RELATED ID: 1O9X RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 TETRADECANOIC ACID (MYRISTIC ACID) AND HEMIN -REMARK 900 RELATED ID: 1TF0 RELATED DB: PDB -REMARK 900 CRYSTAL STRUCTURE OF THE GA MODULE COMPLEXED -REMARK 900 WITH HUMANSERUM ALBUMIN -REMARK 900 RELATED ID: 1UOR RELATED DB: PDB -REMARK 900 X-RAY STUDY OF RECOMBINANT HUMAN SERUM -REMARK 900 ALBUMIN. PHASES DETERMINED BY MOLECULAR -REMARK 900 REPLACEMENT METHOD, USING LOW RESOLUTION -REMARK 900 STRUCTURE MODEL OF TETRAGONAL FORM OF HUMAN -REMARK 900 SERUM ALBUMIN -REMARK 900 RELATED ID: 1YSX RELATED DB: PDB -REMARK 900 SOLUTION STRUCTURE OF DOMAIN 3 FROM HUMAN -REMARK 900 SERUM ALBUMINCOMPLEXED TO AN ANTI-APOPTOTIC -REMARK 900 LIGAND DIRECTED AGAINST BCL-XL AND BCL-2 -REMARK 900 RELATED ID: 2BX8 RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 AZAPROPAZONE -REMARK 900 RELATED ID: 2BXB RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 OXYPHENBUTAZONE -REMARK 900 RELATED ID: 2BXC RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH -REMARK 900 PHENYLBUTAZONE -REMARK 900 RELATED ID: 2BXD RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH WARFARIN -REMARK 900 RELATED ID: 2BXE RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH DIFLUNISAL -REMARK 900 RELATED ID: 2BXF RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH DIAZEPAM -REMARK 900 RELATED ID: 2BXG RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH IBUPROFEN -REMARK 900 RELATED ID: 2BXH RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH INDOXYL -REMARK 900 SULFATE -REMARK 900 RELATED ID: 2BXI RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND AZAPROPAZONE -REMARK 900 RELATED ID: 2BXK RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE, -REMARK 900 AZAPROPAZONE AND INDOMETHACIN -REMARK 900 RELATED ID: 2BXL RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND 3,5-DIIODOSALICYLIC ACID -REMARK 900 RELATED ID: 2BXM RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND INDOMETHACIN -REMARK 900 RELATED ID: 2BXN RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND IODIPAMIDE -REMARK 900 RELATED ID: 2BXO RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND OXYPHENBUTAZONE -REMARK 900 RELATED ID: 2BXP RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE -REMARK 900 AND PHENYLBUTAZONE -REMARK 900 RELATED ID: 2BXQ RELATED DB: PDB -REMARK 900 HUMAN SERUM ALBUMIN COMPLEXED WITH MYRISTATE, -REMARK 900 PHENYLBUTAZONE AND INDOMETHACIN -REMARK 999 -REMARK 999 SEQUENCE -REMARK 999 SEQUENCE IS FOR PRE-CURSOR. MATURE POLYPEPTIDE WAS -REMARK 999 CRYSTALLISED (WHICH LACKS SIGNAL AND PROPEPTIDES - -REMARK 999 RESIDUES 1-24) -DBREF 2BXA A 1 585 UNP P02768 ALBU_HUMAN 25 609 -DBREF 2BXA B 1 585 UNP P02768 ALBU_HUMAN 25 609 -SEQRES 1 A 585 ASP ALA HIS LYS SER GLU VAL ALA HIS ARG PHE LYS ASP -SEQRES 2 A 585 LEU GLY GLU GLU ASN PHE LYS ALA LEU VAL LEU ILE ALA -SEQRES 3 A 585 PHE ALA GLN TYR LEU GLN GLN CYS PRO PHE GLU ASP HIS -SEQRES 4 A 585 VAL LYS LEU VAL ASN GLU VAL THR GLU PHE ALA LYS THR -SEQRES 5 A 585 CYS VAL ALA ASP GLU SER ALA GLU ASN CYS ASP LYS SER -SEQRES 6 A 585 LEU HIS THR LEU PHE GLY ASP LYS LEU CYS THR VAL ALA -SEQRES 7 A 585 THR LEU ARG GLU THR TYR GLY GLU MET ALA ASP CYS CYS -SEQRES 8 A 585 ALA LYS GLN GLU PRO GLU ARG ASN GLU CYS PHE LEU GLN -SEQRES 9 A 585 HIS LYS ASP ASP ASN PRO ASN LEU PRO ARG LEU VAL ARG -SEQRES 10 A 585 PRO GLU VAL ASP VAL MET CYS THR ALA PHE HIS ASP ASN -SEQRES 11 A 585 GLU GLU THR PHE LEU LYS LYS TYR LEU TYR GLU ILE ALA -SEQRES 12 A 585 ARG ARG HIS PRO TYR PHE TYR ALA PRO GLU LEU LEU PHE -SEQRES 13 A 585 PHE ALA LYS ARG TYR LYS ALA ALA PHE THR GLU CYS CYS -SEQRES 14 A 585 GLN ALA ALA ASP LYS ALA ALA CYS LEU LEU PRO LYS LEU -SEQRES 15 A 585 ASP GLU LEU ARG ASP GLU GLY LYS ALA SER SER ALA LYS -SEQRES 16 A 585 GLN ARG LEU LYS CYS ALA SER LEU GLN LYS PHE GLY GLU -SEQRES 17 A 585 ARG ALA PHE LYS ALA TRP ALA VAL ALA ARG LEU SER GLN -SEQRES 18 A 585 ARG PHE PRO LYS ALA GLU PHE ALA GLU VAL SER LYS LEU -SEQRES 19 A 585 VAL THR ASP LEU THR LYS VAL HIS THR GLU CYS CYS HIS -SEQRES 20 A 585 GLY ASP LEU LEU GLU CYS ALA ASP ASP ARG ALA ASP LEU -SEQRES 21 A 585 ALA LYS TYR ILE CYS GLU ASN GLN ASP SER ILE SER SER -SEQRES 22 A 585 LYS LEU LYS GLU CYS CYS GLU LYS PRO LEU LEU GLU LYS -SEQRES 23 A 585 SER HIS CYS ILE ALA GLU VAL GLU ASN ASP GLU MET PRO -SEQRES 24 A 585 ALA ASP LEU PRO SER LEU ALA ALA ASP PHE VAL GLU SER -SEQRES 25 A 585 LYS ASP VAL CYS LYS ASN TYR ALA GLU ALA LYS ASP VAL -SEQRES 26 A 585 PHE LEU GLY MET PHE LEU TYR GLU TYR ALA ARG ARG HIS -SEQRES 27 A 585 PRO ASP TYR SER VAL VAL LEU LEU LEU ARG LEU ALA LYS -SEQRES 28 A 585 THR TYR GLU THR THR LEU GLU LYS CYS CYS ALA ALA ALA -SEQRES 29 A 585 ASP PRO HIS GLU CYS TYR ALA LYS VAL PHE ASP GLU PHE -SEQRES 30 A 585 LYS PRO LEU VAL GLU GLU PRO GLN ASN LEU ILE LYS GLN -SEQRES 31 A 585 ASN CYS GLU LEU PHE GLU GLN LEU GLY GLU TYR LYS PHE -SEQRES 32 A 585 GLN ASN ALA LEU LEU VAL ARG TYR THR LYS LYS VAL PRO -SEQRES 33 A 585 GLN VAL SER THR PRO THR LEU VAL GLU VAL SER ARG ASN -SEQRES 34 A 585 LEU GLY LYS VAL GLY SER LYS CYS CYS LYS HIS PRO GLU -SEQRES 35 A 585 ALA LYS ARG MET PRO CYS ALA GLU ASP TYR LEU SER VAL -SEQRES 36 A 585 VAL LEU ASN GLN LEU CYS VAL LEU HIS GLU LYS THR PRO -SEQRES 37 A 585 VAL SER ASP ARG VAL THR LYS CYS CYS THR GLU SER LEU -SEQRES 38 A 585 VAL ASN ARG ARG PRO CYS PHE SER ALA LEU GLU VAL ASP -SEQRES 39 A 585 GLU THR TYR VAL PRO LYS GLU PHE ASN ALA GLU THR PHE -SEQRES 40 A 585 THR PHE HIS ALA ASP ILE CYS THR LEU SER GLU LYS GLU -SEQRES 41 A 585 ARG GLN ILE LYS LYS GLN THR ALA LEU VAL GLU LEU VAL -SEQRES 42 A 585 LYS HIS LYS PRO LYS ALA THR LYS GLU GLN LEU LYS ALA -SEQRES 43 A 585 VAL MET ASP ASP PHE ALA ALA PHE VAL GLU LYS CYS CYS -SEQRES 44 A 585 LYS ALA ASP ASP LYS GLU THR CYS PHE ALA GLU GLU GLY -SEQRES 45 A 585 LYS LYS LEU VAL ALA ALA SER GLN ALA ALA LEU GLY LEU -SEQRES 1 B 585 ASP ALA HIS LYS SER GLU VAL ALA HIS ARG PHE LYS ASP -SEQRES 2 B 585 LEU GLY GLU GLU ASN PHE LYS ALA LEU VAL LEU ILE ALA -SEQRES 3 B 585 PHE ALA GLN TYR LEU GLN GLN CYS PRO PHE GLU ASP HIS -SEQRES 4 B 585 VAL LYS LEU VAL ASN GLU VAL THR GLU PHE ALA LYS THR -SEQRES 5 B 585 CYS VAL ALA ASP GLU SER ALA GLU ASN CYS ASP LYS SER -SEQRES 6 B 585 LEU HIS THR LEU PHE GLY ASP LYS LEU CYS THR VAL ALA -SEQRES 7 B 585 THR LEU ARG GLU THR TYR GLY GLU MET ALA ASP CYS CYS -SEQRES 8 B 585 ALA LYS GLN GLU PRO GLU ARG ASN GLU CYS PHE LEU GLN -SEQRES 9 B 585 HIS LYS ASP ASP ASN PRO ASN LEU PRO ARG LEU VAL ARG -SEQRES 10 B 585 PRO GLU VAL ASP VAL MET CYS THR ALA PHE HIS ASP ASN -SEQRES 11 B 585 GLU GLU THR PHE LEU LYS LYS TYR LEU TYR GLU ILE ALA -SEQRES 12 B 585 ARG ARG HIS PRO TYR PHE TYR ALA PRO GLU LEU LEU PHE -SEQRES 13 B 585 PHE ALA LYS ARG TYR LYS ALA ALA PHE THR GLU CYS CYS -SEQRES 14 B 585 GLN ALA ALA ASP LYS ALA ALA CYS LEU LEU PRO LYS LEU -SEQRES 15 B 585 ASP GLU LEU ARG ASP GLU GLY LYS ALA SER SER ALA LYS -SEQRES 16 B 585 GLN ARG LEU LYS CYS ALA SER LEU GLN LYS PHE GLY GLU -SEQRES 17 B 585 ARG ALA PHE LYS ALA TRP ALA VAL ALA ARG LEU SER GLN -SEQRES 18 B 585 ARG PHE PRO LYS ALA GLU PHE ALA GLU VAL SER LYS LEU -SEQRES 19 B 585 VAL THR ASP LEU THR LYS VAL HIS THR GLU CYS CYS HIS -SEQRES 20 B 585 GLY ASP LEU LEU GLU CYS ALA ASP ASP ARG ALA ASP LEU -SEQRES 21 B 585 ALA LYS TYR ILE CYS GLU ASN GLN ASP SER ILE SER SER -SEQRES 22 B 585 LYS LEU LYS GLU CYS CYS GLU LYS PRO LEU LEU GLU LYS -SEQRES 23 B 585 SER HIS CYS ILE ALA GLU VAL GLU ASN ASP GLU MET PRO -SEQRES 24 B 585 ALA ASP LEU PRO SER LEU ALA ALA ASP PHE VAL GLU SER -SEQRES 25 B 585 LYS ASP VAL CYS LYS ASN TYR ALA GLU ALA LYS ASP VAL -SEQRES 26 B 585 PHE LEU GLY MET PHE LEU TYR GLU TYR ALA ARG ARG HIS -SEQRES 27 B 585 PRO ASP TYR SER VAL VAL LEU LEU LEU ARG LEU ALA LYS -SEQRES 28 B 585 THR TYR GLU THR THR LEU GLU LYS CYS CYS ALA ALA ALA -SEQRES 29 B 585 ASP PRO HIS GLU CYS TYR ALA LYS VAL PHE ASP GLU PHE -SEQRES 30 B 585 LYS PRO LEU VAL GLU GLU PRO GLN ASN LEU ILE LYS GLN -SEQRES 31 B 585 ASN CYS GLU LEU PHE GLU GLN LEU GLY GLU TYR LYS PHE -SEQRES 32 B 585 GLN ASN ALA LEU LEU VAL ARG TYR THR LYS LYS VAL PRO -SEQRES 33 B 585 GLN VAL SER THR PRO THR LEU VAL GLU VAL SER ARG ASN -SEQRES 34 B 585 LEU GLY LYS VAL GLY SER LYS CYS CYS LYS HIS PRO GLU -SEQRES 35 B 585 ALA LYS ARG MET PRO CYS ALA GLU ASP TYR LEU SER VAL -SEQRES 36 B 585 VAL LEU ASN GLN LEU CYS VAL LEU HIS GLU LYS THR PRO -SEQRES 37 B 585 VAL SER ASP ARG VAL THR LYS CYS CYS THR GLU SER LEU -SEQRES 38 B 585 VAL ASN ARG ARG PRO CYS PHE SER ALA LEU GLU VAL ASP -SEQRES 39 B 585 GLU THR TYR VAL PRO LYS GLU PHE ASN ALA GLU THR PHE -SEQRES 40 B 585 THR PHE HIS ALA ASP ILE CYS THR LEU SER GLU LYS GLU -SEQRES 41 B 585 ARG GLN ILE LYS LYS GLN THR ALA LEU VAL GLU LEU VAL -SEQRES 42 B 585 LYS HIS LYS PRO LYS ALA THR LYS GLU GLN LEU LYS ALA -SEQRES 43 B 585 VAL MET ASP ASP PHE ALA ALA PHE VAL GLU LYS CYS CYS -SEQRES 44 B 585 LYS ALA ASP ASP LYS GLU THR CYS PHE ALA GLU GLU GLY -SEQRES 45 B 585 LYS LYS LEU VAL ALA ALA SER GLN ALA ALA LEU GLY LEU -HET C1F A2001 17 -HET C1F A2002 17 -HET C1F B2001 17 -HET C1F B2002 17 -HETNAM C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC -FORMUL 3 C1F 4(C12 H16 O5) -HELIX 1 1 SER A 5 LEU A 31 1 27 -HELIX 2 2 PRO A 35 ASP A 56 1 22 -HELIX 3 3 SER A 65 CYS A 75 1 11 -HELIX 4 4 ALA A 88 LYS A 93 1 6 -HELIX 5 5 GLN A 94 HIS A 105 1 12 -HELIX 6 6 GLU A 119 ASN A 130 1 12 -HELIX 7 7 ASN A 130 ARG A 144 1 15 -HELIX 8 8 TYR A 150 CYS A 169 1 20 -HELIX 9 9 ASP A 173 GLY A 207 1 35 -HELIX 10 10 GLY A 207 PHE A 223 1 17 -HELIX 11 11 GLU A 227 HIS A 247 1 21 -HELIX 12 12 ASP A 249 ASN A 267 1 19 -HELIX 13 13 ASN A 267 SER A 272 1 6 -HELIX 14 14 LEU A 275 GLU A 280 1 6 -HELIX 15 15 PRO A 282 GLU A 292 1 11 -HELIX 16 16 LEU A 305 VAL A 310 1 6 -HELIX 17 17 ASP A 314 ALA A 322 1 9 -HELIX 18 18 ALA A 322 ARG A 337 1 16 -HELIX 19 19 SER A 342 CYS A 361 1 20 -HELIX 20 20 ASP A 365 TYR A 370 1 6 -HELIX 21 21 LYS A 372 VAL A 415 1 44 -HELIX 22 22 SER A 419 CYS A 438 1 20 -HELIX 23 23 PRO A 441 THR A 467 1 27 -HELIX 24 24 SER A 470 GLU A 479 1 10 -HELIX 25 25 ASN A 483 LEU A 491 1 9 -HELIX 26 26 ASN A 503 THR A 508 5 6 -HELIX 27 27 ALA A 511 LEU A 516 1 6 -HELIX 28 28 SER A 517 LYS A 536 1 20 -HELIX 29 29 THR A 540 CYS A 559 1 20 -HELIX 30 30 THR A 566 ALA A 582 1 17 -HELIX 31 31 SER B 5 GLY B 15 1 11 -HELIX 32 32 GLY B 15 LEU B 31 1 17 -HELIX 33 33 PRO B 35 ALA B 55 1 21 -HELIX 34 34 SER B 65 CYS B 75 1 11 -HELIX 35 35 PRO B 96 GLN B 104 1 9 -HELIX 36 36 GLU B 119 ASN B 130 1 12 -HELIX 37 37 ASN B 130 ARG B 144 1 15 -HELIX 38 38 TYR B 150 CYS B 169 1 20 -HELIX 39 39 ASP B 173 GLY B 207 1 35 -HELIX 40 40 GLY B 207 PHE B 223 1 17 -HELIX 41 41 GLU B 227 GLY B 248 1 22 -HELIX 42 42 ASP B 249 ASN B 267 1 19 -HELIX 43 43 ASN B 267 SER B 272 1 6 -HELIX 44 44 LEU B 275 LYS B 281 1 7 -HELIX 45 45 PRO B 282 ALA B 291 1 10 -HELIX 46 46 LEU B 305 VAL B 310 1 6 -HELIX 47 47 ASP B 314 ALA B 322 1 9 -HELIX 48 48 ALA B 322 ARG B 337 1 16 -HELIX 49 49 SER B 342 CYS B 361 1 20 -HELIX 50 50 ASP B 365 TYR B 370 1 6 -HELIX 51 51 ALA B 371 VAL B 373 5 3 -HELIX 52 52 GLU B 376 VAL B 415 1 40 -HELIX 53 53 SER B 419 CYS B 438 1 20 -HELIX 54 54 PRO B 441 THR B 467 1 27 -HELIX 55 55 SER B 470 GLU B 479 1 10 -HELIX 56 56 ASN B 483 LEU B 491 1 9 -HELIX 57 57 ASN B 503 THR B 508 1 6 -HELIX 58 58 HIS B 510 THR B 515 5 6 -HELIX 59 59 SER B 517 LYS B 536 1 20 -HELIX 60 60 THR B 540 GLU B 556 1 17 -HELIX 61 61 LYS B 557 ALA B 561 5 5 -HELIX 62 62 GLU B 565 ALA B 582 1 18 -SSBOND *** CYS A 53 CYS A 62 1555 1555 2.03 -SSBOND *** CYS A 75 CYS A 91 1555 1555 2.03 -SSBOND *** CYS A 90 CYS A 101 1555 1555 2.03 -SSBOND *** CYS A 124 CYS A 169 1555 1555 2.03 -SSBOND *** CYS A 168 CYS A 177 1555 1555 2.03 -SSBOND *** CYS A 200 CYS A 246 1555 1555 2.04 -SSBOND *** CYS A 245 CYS A 253 1555 1555 2.03 -SSBOND *** CYS A 265 CYS A 279 1555 1555 2.03 -SSBOND *** CYS A 278 CYS A 289 1555 1555 2.03 -SSBOND *** CYS A 316 CYS A 361 1555 1555 2.03 -SSBOND *** CYS A 360 CYS A 369 1555 1555 2.03 -SSBOND *** CYS A 392 CYS A 438 1555 1555 2.04 -SSBOND *** CYS A 437 CYS A 448 1555 1555 2.04 -SSBOND *** CYS A 461 CYS A 477 1555 1555 2.03 -SSBOND *** CYS A 476 CYS A 487 1555 1555 2.04 -SSBOND *** CYS A 514 CYS A 559 1555 1555 2.03 -SSBOND *** CYS A 558 CYS A 567 1555 1555 2.04 -SSBOND *** CYS B 53 CYS B 62 1555 1555 2.03 -SSBOND *** CYS B 75 CYS B 91 1555 1555 2.03 -SSBOND *** CYS B 90 CYS B 101 1555 1555 2.03 -SSBOND *** CYS B 124 CYS B 169 1555 1555 2.03 -SSBOND *** CYS B 168 CYS B 177 1555 1555 2.03 -SSBOND *** CYS B 200 CYS B 246 1555 1555 2.03 -SSBOND *** CYS B 245 CYS B 253 1555 1555 2.04 -SSBOND *** CYS B 265 CYS B 279 1555 1555 2.03 -SSBOND *** CYS B 278 CYS B 289 1555 1555 2.02 -SSBOND *** CYS B 316 CYS B 361 1555 1555 2.03 -SSBOND *** CYS B 360 CYS B 369 1555 1555 2.03 -SSBOND *** CYS B 392 CYS B 438 1555 1555 2.03 -SSBOND *** CYS B 437 CYS B 448 1555 1555 2.04 -SSBOND *** CYS B 461 CYS B 477 1555 1555 2.04 -SSBOND *** CYS B 476 CYS B 487 1555 1555 2.04 -SSBOND *** CYS B 514 CYS B 559 1555 1555 2.03 -SSBOND *** CYS B 558 CYS B 567 1555 1555 2.03 -CISPEP 1 GLU B 95 PRO B 96 0 0.15 -SITE *** AC1 10 TYR A 150 LYS A 199 TRP A 214 ARG A 218 -SITE *** AC1 10 ARG A 222 LEU A 238 HIS A 242 ARG A 257 -SITE *** AC1 10 ILE A 264 ALA A 291 -SITE *** AC2 8 LEU A 387 ASN A 391 ARG A 410 TYR A 411 -SITE *** AC2 8 LYS A 414 VAL A 433 SER A 489 LYS B 538 -SITE *** AC3 9 TYR B 150 LYS B 199 TRP B 214 ARG B 222 -SITE *** AC3 9 HIS B 242 ARG B 257 LEU B 260 ILE B 290 -SITE *** AC3 9 ALA B 291 -SITE *** AC4 6 ASN B 391 ARG B 410 TYR B 411 LYS B 414 -SITE *** AC4 6 LEU B 453 SER B 489 -CRYST1 54.980 55.430 119.970 81.01 90.88 64.58 P 1 2 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.018188 -0.008644 0.001869 0.00000 -SCALE2 0.000000 0.019975 -0.003662 0.00000 -SCALE3 0.000000 0.000000 0.008475 0.00000 -MTRIX1 1 0.435200 0.900100 0.018500 -47.88490 1 -MTRIX2 1 0.900000 -0.435600 0.018600 -33.76950 1 -MTRIX3 1 0.024800 0.008600 -0.999700 57.71000 1 -USER MOD ----------------------------------------------------------------- -USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q -USER MOD "o" means original, "f" means flipped, "180deg" is methyl default -USER MOD "!" flags a clash with an overlap of 0.40A or greater -USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip -USER MOD NoAdj-H: A2001 C1F H4 : A2001 C1F O4 : A2001 C1F C70 :(short bond) -USER MOD NoAdj-H: A2001 C1F H2 : A2001 C1F O2 : A2001 C1F C13 :(short bond) -USER MOD NoAdj-H: A2002 C1F H4 : A2002 C1F O4 : A2002 C1F C70 :(short bond) -USER MOD NoAdj-H: A2002 C1F H2 : A2002 C1F O2 : A2002 C1F C13 :(short bond) -USER MOD NoAdj-H: B2001 C1F H4 : B2001 C1F O4 : B2001 C1F C70 :(short bond) -USER MOD NoAdj-H: B2001 C1F H2 : B2001 C1F O2 : B2001 C1F C13 :(short bond) -USER MOD NoAdj-H: B2002 C1F H4 : B2002 C1F O4 : B2002 C1F C70 :(short bond) -USER MOD NoAdj-H: B2002 C1F H2 : B2002 C1F O2 : B2002 C1F C13 :(short bond) -USER MOD Set 1.1: B 405 ASN : amide:sc= -0.0579 K(o=0.45,f=-7.9!) -USER MOD Set 1.2: B 526 GLN : amide:sc= 0.504 K(o=0.45,f=-6!) -USER MOD Set 2.1: B 464 HIS : no HE2:sc= -7.38! C(o=-7.4!,f=-3.1!) -USER MOD Set 2.2: B 474 THR OG1 : rot 81:sc= 0.00154 -USER MOD Set 3.1: B 429 ASN : amide:sc= 0.205 K(o=0.4,f=-1.8!) -USER MOD Set 3.2: B 459 GLN : amide:sc= 0.194 K(o=0.4,f=-2.4!) -USER MOD Set 4.1: B 420 THR OG1 : rot 159:sc= 1.26 -USER MOD Set 4.2: B 534 LYS NZ :NH3+ 172:sc= 1.31 (180deg=1.14) -USER MOD Set 5.1: B 419 SER OG : rot 180:sc= -0.203 -USER MOD Set 5.2: B 422 THR OG1 : rot 92:sc= 0.0551 -USER MOD Set 6.1: B 401 TYR OH : rot 180:sc= 0 -USER MOD Set 6.2: B 525 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Set 7.1: B 150 TYR OH : rot -170:sc= 1.27 -USER MOD Set 7.2: B 196 GLN : amide:sc= 0.649 K(o=2,f=-1.6) -USER MOD Set 7.3: B 242 HIS : no HD1:sc= 0.0526 K(o=2,f=-7.6!) -USER MOD Set 8.1: B 146 HIS : no HD1:sc= 1.07 K(o=2.4,f=-1.7) -USER MOD Set 8.2: B 193 SER OG : rot 167:sc= 1.31 -USER MOD Set 9.1: B 130 ASN : amide:sc= 0.0923 K(o=0.092,f=-3.2) -USER MOD Set 9.2: B 133 THR OG1 : rot 180:sc= 0 -USER MOD Set10.1: B 30 TYR OH : rot 180:sc= -0.601 -USER MOD Set10.2: B 67 HIS : no HD1:sc= -1.95 X(o=-4.6,f=-4.6) -USER MOD Set10.3: B 99 ASN : amide:sc= -2.08! X(o=-4.6!,f=-4.8) -USER MOD Set11.1: B 65 SER OG : rot 180:sc= 1.03 -USER MOD Set11.2: B 68 THR OG1 : rot 83:sc= 1.15 -USER MOD Set12.1: B 20 LYS NZ :NH3+ -145:sc= 0.979 (180deg=0) -USER MOD Set12.2: B 44 ASN : amide:sc= 0.439 K(o=1.4,f=-13!) -USER MOD Set13.1: A 540 THR OG1 : rot 180:sc= 0 -USER MOD Set13.2: A 543 GLN : amide:sc= 0 X(o=0,f=-0.18) -USER MOD Set14.1: A 420 THR OG1 : rot 166:sc= 1.27 -USER MOD Set14.2: A 534 LYS NZ :NH3+ 177:sc= 1.25 (180deg=1.17) -USER MOD Set15.1: A 464 HIS : no HD1:sc= -5.04! K(o=-5!,f=-1.6) -USER MOD Set15.2: A 474 THR OG1 : rot 180:sc= 0 -USER MOD Set16.1: A 429 ASN : amide:sc= 0.854 K(o=-0.35,f=0.33) -USER MOD Set16.2: A 459 GLN : amide:sc= -1.2! K(o=-0.35!,f=0.33) -USER MOD Set17.1: A 419 SER OG : rot 180:sc= 0.291 -USER MOD Set17.2: A 422 THR OG1 : rot 97:sc= 0.303 -USER MOD Set18.1: A 405 ASN : amide:sc= 0.53 K(o=0.95,f=-5) -USER MOD Set18.2: A 526 GLN : amide:sc= 0.422 K(o=0.95,f=-3.7!) -USER MOD Set19.1: A 150 TYR OH : rot -166:sc= 1.27 -USER MOD Set19.2: A 196 GLN : amide:sc= 1.05 K(o=3.8,f=-4.9!) -USER MOD Set19.3: A 242 HIS : no HD1:sc= 1.5 K(o=3.8,f=-8.2!) -USER MOD Set20.1: A 146 HIS : no HD1:sc= 0.611 K(o=1.3,f=-0.54) -USER MOD Set20.2: A 193 SER OG : rot 165:sc= 0.709 -USER MOD Set21.1: A 130 ASN : amide:sc= 0.232 K(o=0.2,f=-3.4!) -USER MOD Set21.2: A 133 THR OG1 : rot -160:sc= -0.0332 -USER MOD Set22.1: A 30 TYR OH : rot 151:sc= 0.367 -USER MOD Set22.2: A 67 HIS : no HD1:sc= -1.24 K(o=-1.1,f=-1.7!) -USER MOD Set22.3: A 99 ASN : amide:sc= -0.199 X(o=-1.1,f=-1.2) -USER MOD Set23.1: A 65 SER OG : rot 180:sc= 0.774 -USER MOD Set23.2: A 68 THR OG1 : rot 79:sc= 0.817 -USER MOD Set24.1: A 61 ASN : amide:sc= -6.31! K(o=-7.1!,f=-1.3) -USER MOD Set24.2: A 64 LYS NZ :NH3+ -174:sc= -0.783 (180deg=0) -USER MOD Set25.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Set25.2: A 44 ASN : amide:sc= 0 X(o=0,f=-0.44) -USER MOD Single : A 5 SER OG : rot 64:sc= 0.443 -USER MOD Single : A 9 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-5.7!) -USER MOD Single : A 18 ASN : amide:sc=-0.00859 K(o=-0.0086,f=-1.3) -USER MOD Single : A 29 GLN : amide:sc= -0.949 K(o=-0.95,f=0) -USER MOD Single : A 32 GLN : amide:sc= 1.89 K(o=1.9,f=-5.1!) -USER MOD Single : A 33 GLN : amide:sc= -0.0718 K(o=-0.072,f=-1.4) -USER MOD Single : A 34 CYS SG : rot 180:sc= 0 -USER MOD Single : A 39 HIS : no HD1:sc= -4.62! C(o=-4.6!,f=-1.9!) -USER MOD Single : A 47 THR OG1 : rot 63:sc= 1.22 -USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 52 THR OG1 : rot -51:sc= 1.17 -USER MOD Single : A 58 SER OG : rot -43:sc= 0.949 -USER MOD Single : A 76 THR OG1 : rot -75:sc= 0.574 -USER MOD Single : A 104 GLN : amide:sc= -0.0113 K(o=-0.011,f=-1.2) -USER MOD Single : A 105 HIS : no HE2:sc= 1.11 K(o=1.1,f=-5.5!) -USER MOD Single : A 106 LYS NZ :NH3+ -154:sc= 1.26 (180deg=1.18) -USER MOD Single : A 109 ASN : amide:sc= -2.92! K(o=-2.9!,f=-0.22) -USER MOD Single : A 111 ASN : amide:sc= -0.0583 K(o=-0.058,f=-1.7!) -USER MOD Single : A 125 THR OG1 : rot 79:sc= 0.395 -USER MOD Single : A 128 HIS : no HD1:sc= -0.0415 X(o=-0.041,f=-0.19) -USER MOD Single : A 138 TYR OH : rot 30:sc= 0 -USER MOD Single : A 140 TYR OH : rot -1:sc= 1.25 -USER MOD Single : A 148 TYR OH : rot 180:sc= 0 -USER MOD Single : A 159 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 161 TYR OH : rot -87:sc= 0.0118 -USER MOD Single : A 162 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 166 THR OG1 : rot 83:sc= 0.0406 -USER MOD Single : A 170 GLN : amide:sc= 0 X(o=0,f=0) -USER MOD Single : A 174 LYS NZ :NH3+ -152:sc= -0.732 (180deg=-1.81) -USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 192 SER OG : rot 180:sc= 0 -USER MOD Single : A 199 LYS NZ :NH3+ 176:sc= 1.25 (180deg=1.17) -USER MOD Single : A 202 SER OG : rot 70:sc= 0.98 -USER MOD Single : A 204 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.036) -USER MOD Single : A 212 LYS NZ :NH3+ -117:sc= 1.2 (180deg=-1.06) -USER MOD Single : A 220 SER OG : rot 99:sc= 1.06 -USER MOD Single : A 221 GLN : amide:sc= 0.617 K(o=0.62,f=-0.42) -USER MOD Single : A 232 SER OG : rot 66:sc= 1.21 -USER MOD Single : A 233 LYS NZ :NH3+ -167:sc=-0.000307 (180deg=-0.295) -USER MOD Single : A 236 THR OG1 : rot 87:sc= 1.17 -USER MOD Single : A 239 THR OG1 : rot 82:sc= 0.653 -USER MOD Single : A 243 THR OG1 : rot 91:sc= 0.719 -USER MOD Single : A 247 HIS : no HD1:sc= -1.87 X(o=-1.9,f=-1.4) -USER MOD Single : A 263 TYR OH : rot 180:sc= 1.18 -USER MOD Single : A 267 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.38) -USER MOD Single : A 268 GLN : amide:sc= 0 X(o=0,f=-0.18) -USER MOD Single : A 270 SER OG : rot 180:sc= 0 -USER MOD Single : A 272 SER OG : rot 180:sc= -0.18 -USER MOD Single : A 273 SER OG : rot 180:sc= 0 -USER MOD Single : A 274 LYS NZ :NH3+ -161:sc= 1.28 (180deg=1.13) -USER MOD Single : A 276 LYS NZ :NH3+ 169:sc= -2.82! (180deg=-2.96!) -USER MOD Single : A 281 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 286 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 287 SER OG : rot 180:sc= 0 -USER MOD Single : A 288 HIS : no HE2:sc= 1.04 K(o=1,f=-5.1!) -USER MOD Single : A 295 ASN : amide:sc= -0.479 K(o=-0.48,f=-3.4!) -USER MOD Single : A 304 SER OG : rot 180:sc= 0 -USER MOD Single : A 312 SER OG : rot 180:sc= 0.312 -USER MOD Single : A 318 ASN : amide:sc= -0.582 X(o=-0.58,f=-0.099) -USER MOD Single : A 319 TYR OH : rot -137:sc= 0.983 -USER MOD Single : A 332 TYR OH : rot -2:sc= 0.878 -USER MOD Single : A 334 TYR OH : rot 180:sc= 0 -USER MOD Single : A 338 HIS : no HE2:sc= 0.11 K(o=0.11,f=-1.2) -USER MOD Single : A 341 TYR OH : rot 180:sc= 0 -USER MOD Single : A 342 SER OG : rot -157:sc= 0.742 -USER MOD Single : A 351 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 352 THR OG1 : rot 72:sc= 0.503 -USER MOD Single : A 353 TYR OH : rot 1:sc= 1.23 -USER MOD Single : A 355 THR OG1 : rot 77:sc= 0.387 -USER MOD Single : A 356 THR OG1 : rot 79:sc= 0.715 -USER MOD Single : A 367 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-3.8!) -USER MOD Single : A 370 TYR OH : rot 6:sc= 0.0905 -USER MOD Single : A 372 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 378 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 385 GLN : amide:sc= 0 K(o=0,f=-1.7) -USER MOD Single : A 386 ASN : amide:sc=-0.00242 K(o=-0.0024,f=-0.54) -USER MOD Single : A 390 GLN : amide:sc= 0 X(o=0,f=0) -USER MOD Single : A 391 ASN : amide:sc= -3.64! C(o=-3.6!,f=-5.7!) -USER MOD Single : A 397 GLN : amide:sc= 0 X(o=0,f=0) -USER MOD Single : A 401 TYR OH : rot 180:sc= 0 -USER MOD Single : A 404 GLN : amide:sc= 0.94 K(o=0.94,f=-0.46) -USER MOD Single : A 411 TYR OH : rot -60:sc= 1.14 -USER MOD Single : A 412 THR OG1 : rot 76:sc= 0.661 -USER MOD Single : A 413 LYS NZ :NH3+ 139:sc= 0.31 (180deg=0.00132) -USER MOD Single : A 414 LYS NZ :NH3+ -175:sc= 1.36 (180deg=1.22) -USER MOD Single : A 417 GLN : amide:sc= 1.19 K(o=1.2,f=-4.2!) -USER MOD Single : A 427 SER OG : rot 82:sc= 0.0973 -USER MOD Single : A 432 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 435 SER OG : rot 172:sc= 1.23 -USER MOD Single : A 440 HIS : no HD1:sc= -0.0546 X(o=-0.055,f=-0.42) -USER MOD Single : A 452 TYR OH : rot -164:sc= 0.174 -USER MOD Single : A 454 SER OG : rot 70:sc= 0.153 -USER MOD Single : A 458 ASN : amide:sc= 0.179 K(o=0.18,f=-3.8!) -USER MOD Single : A 466 LYS NZ :NH3+ 155:sc= 1.15 (180deg=0.176) -USER MOD Single : A 467 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 470 SER OG : rot 170:sc= 0 -USER MOD Single : A 475 LYS NZ :NH3+ -154:sc= -0.125 (180deg=-0.698) -USER MOD Single : A 478 THR OG1 : rot -70:sc= 0.586 -USER MOD Single : A 480 SER OG : rot 180:sc= 0.373 -USER MOD Single : A 483 ASN : amide:sc= -4.1! K(o=-4.1!,f=-0.41) -USER MOD Single : A 489 SER OG : rot 72:sc= 0.0472 -USER MOD Single : A 496 THR OG1 : rot -36:sc= 0.422 -USER MOD Single : A 497 TYR OH : rot -149:sc= 1.3 -USER MOD Single : A 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 503 ASN : amide:sc= 0 X(o=0,f=-0.048) -USER MOD Single : A 506 THR OG1 : rot 180:sc= -0.04 -USER MOD Single : A 508 THR OG1 : rot 76:sc= 1.23 -USER MOD Single : A 515 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 517 SER OG : rot 180:sc= 0.0229 -USER MOD Single : A 522 GLN : amide:sc= -0.5 K(o=-0.5,f=-2.1) -USER MOD Single : A 525 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 527 THR OG1 : rot 86:sc= 1.22 -USER MOD Single : A 535 HIS : no HE2:sc= 1.21 K(o=1.2,f=-4.1!) -USER MOD Single : A 557 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 564 LYS NZ :NH3+ -116:sc= -0.196 (180deg=-2.53) -USER MOD Single : A 566 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 579 SER OG : rot 70:sc= 1.21 -USER MOD Single : B 5 SER OG : rot 69:sc= 0.152 -USER MOD Single : B 9 HIS : no HE2:sc= -5.69! C(o=-5.7!,f=-2.4!) -USER MOD Single : B 18 ASN : amide:sc= -0.0325 K(o=-0.033,f=-1.7!) -USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=-0.13) -USER MOD Single : B 32 GLN : amide:sc= 0.835 K(o=0.84,f=-6.4!) -USER MOD Single : B 34 CYS SG : rot 180:sc= 0 -USER MOD Single : B 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 47 THR OG1 : rot 140:sc= 0 -USER MOD Single : B 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 52 THR OG1 : rot -48:sc= 0.124 -USER MOD Single : B 58 SER OG : rot 180:sc= 0 -USER MOD Single : B 61 ASN : amide:sc= -2.07! C(o=-2.1!,f=-4.1!) -USER MOD Single : B 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 76 THR OG1 : rot -82:sc= 1.27 -USER MOD Single : B 105 HIS : no HD1:sc= 0 X(o=0,f=-0.11) -USER MOD Single : B 106 LYS NZ :NH3+ 159:sc= 1.31 (180deg=1.19) -USER MOD Single : B 109 ASN : amide:sc= -0.0374 X(o=-0.037,f=-0.21) -USER MOD Single : B 111 ASN : amide:sc= -2.28! K(o=-2.3!,f=-0.052) -USER MOD Single : B 125 THR OG1 : rot 74:sc= 0.507 -USER MOD Single : B 128 HIS : no HD1:sc= 0 X(o=0,f=-0.085) -USER MOD Single : B 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 138 TYR OH : rot 30:sc= 0 -USER MOD Single : B 140 TYR OH : rot 28:sc= 1.31 -USER MOD Single : B 148 TYR OH : rot 180:sc= 0 -USER MOD Single : B 161 TYR OH : rot 180:sc= 0 -USER MOD Single : B 166 THR OG1 : rot 180:sc= 0 -USER MOD Single : B 190 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 192 SER OG : rot -150:sc= 0 -USER MOD Single : B 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 199 LYS NZ :NH3+ -163:sc= 1.09 (180deg=0.395) -USER MOD Single : B 202 SER OG : rot 89:sc= 1.2 -USER MOD Single : B 204 GLN : amide:sc= 0 X(o=0,f=-0.048) -USER MOD Single : B 212 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 220 SER OG : rot 83:sc= -1.32! -USER MOD Single : B 221 GLN : amide:sc= 1.17 K(o=1.2,f=-0.2) -USER MOD Single : B 225 LYS NZ :NH3+ 168:sc= 0.194 (180deg=-0.111) -USER MOD Single : B 232 SER OG : rot 96:sc= 0.987 -USER MOD Single : B 233 LYS NZ :NH3+ 149:sc= 0.0193 (180deg=0) -USER MOD Single : B 236 THR OG1 : rot 72:sc= 0.39 -USER MOD Single : B 239 THR OG1 : rot 76:sc= 0.442 -USER MOD Single : B 243 THR OG1 : rot 54:sc= 0.951 -USER MOD Single : B 262 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 263 TYR OH : rot -159:sc= 0.951 -USER MOD Single : B 267 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.53) -USER MOD Single : B 268 GLN : amide:sc= 0.344 K(o=0.34,f=-0.34) -USER MOD Single : B 270 SER OG : rot 180:sc= 0 -USER MOD Single : B 272 SER OG : rot 180:sc= -0.0551 -USER MOD Single : B 273 SER OG : rot -94:sc= 0.4 -USER MOD Single : B 274 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 281 LYS NZ :NH3+ -168:sc=-0.00781 (180deg=-0.116) -USER MOD Single : B 286 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 287 SER OG : rot 180:sc= 0 -USER MOD Single : B 288 HIS : no HE2:sc= 0.529 K(o=0.53,f=-3.9!) -USER MOD Single : B 295 ASN : amide:sc= -2.48! C(o=-2.5!,f=-6.7!) -USER MOD Single : B 304 SER OG : rot 180:sc= 0 -USER MOD Single : B 312 SER OG : rot -121:sc= 0.561 -USER MOD Single : B 318 ASN : amide:sc= -1.04 K(o=-1,f=-0.27) -USER MOD Single : B 319 TYR OH : rot -175:sc= 1.27 -USER MOD Single : B 323 LYS NZ :NH3+ -112:sc= 0.233 (180deg=0) -USER MOD Single : B 332 TYR OH : rot 39:sc= 1.26 -USER MOD Single : B 334 TYR OH : rot 180:sc= 0 -USER MOD Single : B 338 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-0.64) -USER MOD Single : B 341 TYR OH : rot 180:sc= 0 -USER MOD Single : B 342 SER OG : rot -154:sc= 0.945 -USER MOD Single : B 352 THR OG1 : rot 67:sc= 0.0455 -USER MOD Single : B 353 TYR OH : rot 20:sc= 1.28 -USER MOD Single : B 355 THR OG1 : rot 74:sc= 0.917 -USER MOD Single : B 356 THR OG1 : rot 76:sc= 0.541 -USER MOD Single : B 370 TYR OH : rot 16:sc= 0.00308 -USER MOD Single : B 385 GLN : amide:sc= 0 K(o=0,f=-0.89!) -USER MOD Single : B 386 ASN : amide:sc= -0.331 K(o=-0.33,f=-4.6!) -USER MOD Single : B 391 ASN : amide:sc= -0.86 K(o=-0.86,f=-2.5!) -USER MOD Single : B 397 GLN : amide:sc= 0 X(o=0,f=-0.024) -USER MOD Single : B 402 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 404 GLN : amide:sc= 0.052 K(o=0.052,f=-0.45) -USER MOD Single : B 411 TYR OH : rot -8:sc= 0.958 -USER MOD Single : B 412 THR OG1 : rot 77:sc= 1.21 -USER MOD Single : B 413 LYS NZ :NH3+ 153:sc= 0.0513 (180deg=0) -USER MOD Single : B 414 LYS NZ :NH3+ 167:sc= 0.537 (180deg=0.456) -USER MOD Single : B 417 GLN : amide:sc= 0.816 K(o=0.82,f=-3.6!) -USER MOD Single : B 427 SER OG : rot 86:sc= 0.575 -USER MOD Single : B 432 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 435 SER OG : rot -144:sc= 1.31 -USER MOD Single : B 436 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 440 HIS : no HD1:sc= -0.0927 X(o=-0.093,f=-0.053) -USER MOD Single : B 444 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 452 TYR OH : rot -165:sc= 0.739 -USER MOD Single : B 454 SER OG : rot 68:sc= 0.254 -USER MOD Single : B 458 ASN : amide:sc= 0.211 K(o=0.21,f=-4.8!) -USER MOD Single : B 467 THR OG1 : rot 49:sc= 0.661 -USER MOD Single : B 470 SER OG : rot 180:sc= 0.0227 -USER MOD Single : B 475 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 478 THR OG1 : rot -69:sc= 0.371 -USER MOD Single : B 480 SER OG : rot 160:sc= 0.0488 -USER MOD Single : B 483 ASN : amide:sc= -2.18! K(o=-2.2!,f=-0.12) -USER MOD Single : B 489 SER OG : rot -140:sc= 0.00715 -USER MOD Single : B 496 THR OG1 : rot -22:sc= 0.506 -USER MOD Single : B 497 TYR OH : rot -148:sc= 1.24 -USER MOD Single : B 500 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 503 ASN : amide:sc= 0 X(o=0,f=-0.15) -USER MOD Single : B 506 THR OG1 : rot 180:sc= 0 -USER MOD Single : B 508 THR OG1 : rot 65:sc= 0.538 -USER MOD Single : B 515 THR OG1 : rot -24:sc= 1.15 -USER MOD Single : B 517 SER OG : rot 180:sc= 0 -USER MOD Single : B 522 GLN : amide:sc= 0 X(o=0,f=-0.4) -USER MOD Single : B 527 THR OG1 : rot 57:sc= 1.19 -USER MOD Single : B 535 HIS : no HE2:sc= 1.04 K(o=1,f=-3.5!) -USER MOD Single : B 538 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 540 THR OG1 : rot 180:sc= -0.181 -USER MOD Single : B 543 GLN : amide:sc= 0 K(o=0,f=-2.1!) -USER MOD Single : B 545 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 557 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 560 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : B 566 THR OG1 : rot 180:sc= 0.0275 -USER MOD Single : B 579 SER OG : rot 56:sc= 1.19 -USER MOD ----------------------------------------------------------------- -ATOM 1 N SER A 5 -18.071 -15.900 25.920 1.00 79.59 N -ATOM 2 CA SER A 5 -17.977 -14.492 25.436 1.00 79.66 C -ATOM 3 C SER A 5 -16.739 -14.281 24.571 1.00 79.90 C -ATOM 4 O SER A 5 -15.643 -14.730 24.910 1.00 80.46 O -ATOM 5 CB SER A 5 -17.942 -13.519 26.617 1.00 78.89 C -ATOM 6 OG SER A 5 -17.752 -12.189 26.167 1.00 76.98 O -ATOM 0 HA SER A 5 -18.870 -14.296 24.824 1.00 79.66 H new -ATOM 0 HB2 SER A 5 -18.882 -13.589 27.184 1.00 78.89 H new -ATOM 0 HB3 SER A 5 -17.130 -13.798 27.305 1.00 78.89 H new -ATOM 0 HG SER A 5 -18.535 -11.910 25.611 1.00 76.98 H new -ATOM 7 N GLU A 6 -16.924 -13.591 23.450 1.00 79.55 N -ATOM 8 CA GLU A 6 -15.829 -13.325 22.531 1.00 77.92 C -ATOM 9 C GLU A 6 -15.075 -12.082 22.982 1.00 76.99 C -ATOM 10 O GLU A 6 -13.846 -12.070 23.011 1.00 76.46 O -ATOM 11 CB GLU A 6 -16.381 -13.139 21.118 1.00 78.20 C -ATOM 12 CG GLU A 6 -15.348 -13.198 20.006 1.00 78.83 C -ATOM 13 CD GLU A 6 -14.586 -14.506 19.970 1.00 79.72 C -ATOM 14 OE1 GLU A 6 -15.071 -15.498 20.558 1.00 79.83 O -ATOM 15 OE2 GLU A 6 -13.504 -14.541 19.340 1.00 80.72 O -ATOM 0 H GLU A 6 -17.805 -13.215 23.164 1.00 79.55 H new -ATOM 0 HA GLU A 6 -15.132 -14.176 22.527 1.00 77.92 H new -ATOM 0 HB2 GLU A 6 -17.139 -13.914 20.933 1.00 78.20 H new -ATOM 0 HB3 GLU A 6 -16.895 -12.168 21.068 1.00 78.20 H new -ATOM 0 HG2 GLU A 6 -15.850 -13.047 19.039 1.00 78.83 H new -ATOM 0 HG3 GLU A 6 -14.636 -12.369 20.131 1.00 78.83 H new -ATOM 16 N VAL A 7 -15.813 -11.040 23.350 1.00 76.13 N -ATOM 17 CA VAL A 7 -15.188 -9.802 23.807 1.00 76.30 C -ATOM 18 C VAL A 7 -14.264 -10.057 24.991 1.00 76.56 C -ATOM 19 O VAL A 7 -13.153 -9.530 25.051 1.00 76.54 O -ATOM 20 CB VAL A 7 -16.233 -8.769 24.241 1.00 76.40 C -ATOM 21 CG1 VAL A 7 -15.550 -7.456 24.605 1.00 76.38 C -ATOM 22 CG2 VAL A 7 -17.226 -8.556 23.136 1.00 77.31 C -ATOM 0 H VAL A 7 -16.813 -11.026 23.342 1.00 76.13 H new -ATOM 0 HA VAL A 7 -14.613 -9.413 22.954 1.00 76.30 H new -ATOM 0 HB VAL A 7 -16.765 -9.143 25.128 1.00 76.40 H new -ATOM 0 HG11 VAL A 7 -16.308 -6.721 24.915 1.00 76.38 H new -ATOM 0 HG12 VAL A 7 -14.845 -7.626 25.432 1.00 76.38 H new -ATOM 0 HG13 VAL A 7 -15.004 -7.072 23.731 1.00 76.38 H new -ATOM 0 HG21 VAL A 7 -17.974 -7.814 23.452 1.00 77.31 H new -ATOM 0 HG22 VAL A 7 -16.704 -8.191 22.239 1.00 77.31 H new -ATOM 0 HG23 VAL A 7 -17.729 -9.507 22.906 1.00 77.31 H new -ATOM 23 N ALA A 8 -14.735 -10.858 25.940 1.00 76.71 N -ATOM 24 CA ALA A 8 -13.937 -11.177 27.111 1.00 77.25 C -ATOM 25 C ALA A 8 -12.660 -11.854 26.637 1.00 77.14 C -ATOM 26 O ALA A 8 -11.557 -11.454 27.007 1.00 78.15 O -ATOM 27 CB ALA A 8 -14.715 -12.104 28.034 1.00 78.52 C -ATOM 0 H ALA A 8 -15.639 -11.285 25.920 1.00 76.71 H new -ATOM 0 HA ALA A 8 -13.695 -10.262 27.672 1.00 77.25 H new -ATOM 0 HB1 ALA A 8 -14.104 -12.340 28.917 1.00 78.52 H new -ATOM 0 HB2 ALA A 8 -15.644 -11.609 28.353 1.00 78.52 H new -ATOM 0 HB3 ALA A 8 -14.960 -13.033 27.499 1.00 78.52 H new -ATOM 28 N HIS A 9 -12.837 -12.882 25.813 1.00 76.51 N -ATOM 29 CA HIS A 9 -11.740 -13.657 25.234 1.00 76.35 C -ATOM 30 C HIS A 9 -10.589 -12.764 24.774 1.00 75.30 C -ATOM 31 O HIS A 9 -9.476 -12.825 25.304 1.00 75.07 O -ATOM 32 CB HIS A 9 -12.271 -14.448 24.032 1.00 78.71 C -ATOM 33 CG HIS A 9 -11.265 -15.360 23.399 1.00 81.02 C -ATOM 34 ND1 HIS A 9 -9.936 -15.024 23.257 1.00 82.44 N -ATOM 35 CD2 HIS A 9 -11.407 -16.581 22.829 1.00 81.46 C -ATOM 36 CE1 HIS A 9 -9.302 -15.998 22.626 1.00 82.62 C -ATOM 37 NE2 HIS A 9 -10.173 -16.954 22.355 1.00 82.26 N -ATOM 0 H HIS A 9 -13.741 -13.200 25.529 1.00 76.51 H new -ATOM 0 HA HIS A 9 -11.353 -14.332 26.011 1.00 76.35 H new -ATOM 0 HB2 HIS A 9 -13.137 -15.045 24.355 1.00 78.71 H new -ATOM 0 HB3 HIS A 9 -12.634 -13.739 23.273 1.00 78.71 H new -ATOM 0 HD2 HIS A 9 -12.337 -17.165 22.759 1.00 81.46 H new -ATOM 0 HE1 HIS A 9 -8.232 -16.010 22.370 1.00 82.62 H new -ATOM 0 HE2 HIS A 9 -9.967 -17.810 21.881 1.00 82.26 H new -ATOM 38 N ARG A 10 -10.880 -11.931 23.780 1.00 73.98 N -ATOM 39 CA ARG A 10 -9.893 -11.030 23.198 1.00 72.55 C -ATOM 40 C ARG A 10 -9.315 -10.005 24.179 1.00 73.14 C -ATOM 41 O ARG A 10 -8.128 -9.662 24.105 1.00 72.25 O -ATOM 42 CB ARG A 10 -10.517 -10.324 21.993 1.00 69.93 C -ATOM 43 CG ARG A 10 -11.095 -11.287 20.966 1.00 66.37 C -ATOM 44 CD ARG A 10 -10.020 -12.187 20.366 1.00 64.35 C -ATOM 45 NE ARG A 10 -10.580 -13.266 19.549 1.00 60.70 N -ATOM 46 CZ ARG A 10 -9.846 -14.118 18.841 1.00 59.39 C -ATOM 47 NH1 ARG A 10 -8.519 -14.015 18.843 1.00 57.92 N -ATOM 48 NH2 ARG A 10 -10.434 -15.083 18.140 1.00 58.34 N -ATOM 0 H ARG A 10 -11.787 -11.863 23.365 1.00 73.98 H new -ATOM 0 HA ARG A 10 -9.037 -11.650 22.893 1.00 72.55 H new -ATOM 0 HB2 ARG A 10 -11.313 -9.650 22.343 1.00 69.93 H new -ATOM 0 HB3 ARG A 10 -9.754 -9.696 21.509 1.00 69.93 H new -ATOM 0 HG2 ARG A 10 -11.870 -11.907 21.440 1.00 66.37 H new -ATOM 0 HG3 ARG A 10 -11.586 -10.717 20.164 1.00 66.37 H new -ATOM 0 HD2 ARG A 10 -9.341 -11.580 19.749 1.00 64.35 H new -ATOM 0 HD3 ARG A 10 -9.416 -12.621 21.177 1.00 64.35 H new -ATOM 0 HE ARG A 10 -11.574 -13.368 19.522 1.00 60.70 H new -ATOM 0 HH11 ARG A 10 -8.074 -13.296 19.377 1.00 57.92 H new -ATOM 0 HH12 ARG A 10 -7.967 -14.656 18.310 1.00 57.92 H new -ATOM 0 HH21 ARG A 10 -11.430 -15.169 18.145 1.00 58.34 H new -ATOM 0 HH22 ARG A 10 -9.880 -15.723 17.608 1.00 58.34 H new -ATOM 49 N PHE A 11 -10.150 -9.524 25.098 1.00 74.10 N -ATOM 50 CA PHE A 11 -9.711 -8.538 26.086 1.00 75.16 C -ATOM 51 C PHE A 11 -8.522 -9.049 26.904 1.00 75.34 C -ATOM 52 O PHE A 11 -7.475 -8.393 26.979 1.00 74.92 O -ATOM 53 CB PHE A 11 -10.876 -8.165 27.015 1.00 74.50 C -ATOM 54 CG PHE A 11 -10.558 -7.046 27.975 1.00 74.27 C -ATOM 55 CD1 PHE A 11 -9.695 -7.250 29.051 1.00 74.89 C -ATOM 56 CD2 PHE A 11 -11.124 -5.787 27.804 1.00 73.71 C -ATOM 57 CE1 PHE A 11 -9.399 -6.215 29.945 1.00 74.52 C -ATOM 58 CE2 PHE A 11 -10.836 -4.744 28.691 1.00 74.20 C -ATOM 59 CZ PHE A 11 -9.970 -4.961 29.765 1.00 73.49 C -ATOM 0 H PHE A 11 -11.110 -9.793 25.178 1.00 74.10 H new -ATOM 0 HA PHE A 11 -9.380 -7.641 25.542 1.00 75.16 H new -ATOM 0 HB2 PHE A 11 -11.742 -7.874 26.402 1.00 74.50 H new -ATOM 0 HB3 PHE A 11 -11.173 -9.055 27.590 1.00 74.50 H new -ATOM 0 HD1 PHE A 11 -9.240 -8.240 29.199 1.00 74.89 H new -ATOM 0 HD2 PHE A 11 -11.807 -5.609 26.960 1.00 73.71 H new -ATOM 0 HE1 PHE A 11 -8.716 -6.394 30.788 1.00 74.52 H new -ATOM 0 HE2 PHE A 11 -11.291 -3.754 28.543 1.00 74.20 H new -ATOM 0 HZ PHE A 11 -9.741 -4.144 30.465 1.00 73.49 H new -ATOM 60 N LYS A 12 -8.684 -10.219 27.512 1.00 76.22 N -ATOM 61 CA LYS A 12 -7.616 -10.804 28.319 1.00 77.39 C -ATOM 62 C LYS A 12 -6.349 -10.929 27.482 1.00 77.58 C -ATOM 63 O LYS A 12 -5.258 -10.557 27.919 1.00 77.31 O -ATOM 64 CB LYS A 12 -8.005 -12.203 28.814 1.00 77.63 C -ATOM 65 CG LYS A 12 -9.468 -12.581 28.622 1.00 78.31 C -ATOM 66 CD LYS A 12 -10.286 -12.343 29.882 1.00 77.44 C -ATOM 0 H LYS A 12 -9.519 -10.767 27.464 1.00 76.22 H new -ATOM 0 HA LYS A 12 -7.446 -10.145 29.184 1.00 77.39 H new -ATOM 0 HB2 LYS A 12 -7.381 -12.944 28.293 1.00 77.63 H new -ATOM 0 HB3 LYS A 12 -7.763 -12.275 29.885 1.00 77.63 H new -ATOM 0 HG2 LYS A 12 -9.892 -11.994 27.794 1.00 78.31 H new -ATOM 0 HG3 LYS A 12 -9.538 -13.641 28.335 1.00 78.31 H new -ATOM 67 N ASP A 13 -6.513 -11.462 26.273 1.00 78.12 N -ATOM 68 CA ASP A 13 -5.400 -11.675 25.355 1.00 77.63 C -ATOM 69 C ASP A 13 -4.642 -10.417 24.965 1.00 76.92 C -ATOM 70 O ASP A 13 -3.413 -10.430 24.874 1.00 76.52 O -ATOM 71 CB ASP A 13 -5.895 -12.361 24.084 1.00 78.35 C -ATOM 72 CG ASP A 13 -6.359 -13.779 24.331 1.00 78.92 C -ATOM 73 OD1 ASP A 13 -5.565 -14.575 24.875 1.00 79.60 O -ATOM 74 OD2 ASP A 13 -7.512 -14.099 23.975 1.00 79.36 O -ATOM 0 H ASP A 13 -7.400 -11.751 25.912 1.00 78.12 H new -ATOM 0 HA ASP A 13 -4.691 -12.307 25.909 1.00 77.63 H new -ATOM 0 HB2 ASP A 13 -6.723 -11.778 23.656 1.00 78.35 H new -ATOM 0 HB3 ASP A 13 -5.087 -12.368 23.337 1.00 78.35 H new -ATOM 75 N LEU A 14 -5.370 -9.331 24.742 1.00 76.37 N -ATOM 76 CA LEU A 14 -4.738 -8.090 24.319 1.00 76.55 C -ATOM 77 C LEU A 14 -4.448 -7.108 25.434 1.00 76.44 C -ATOM 78 O LEU A 14 -3.520 -6.309 25.331 1.00 76.35 O -ATOM 79 CB LEU A 14 -5.608 -7.402 23.263 1.00 76.52 C -ATOM 80 CG LEU A 14 -5.931 -8.201 21.996 1.00 75.27 C -ATOM 81 CD1 LEU A 14 -6.928 -7.423 21.154 1.00 74.65 C -ATOM 82 CD2 LEU A 14 -4.659 -8.476 21.215 1.00 74.08 C -ATOM 0 H LEU A 14 -6.364 -9.285 24.843 1.00 76.37 H new -ATOM 0 HA LEU A 14 -3.760 -8.386 23.912 1.00 76.55 H new -ATOM 0 HB2 LEU A 14 -6.558 -7.116 23.737 1.00 76.52 H new -ATOM 0 HB3 LEU A 14 -5.106 -6.471 22.961 1.00 76.52 H new -ATOM 0 HG LEU A 14 -6.377 -9.168 22.271 1.00 75.27 H new -ATOM 0 HD11 LEU A 14 -7.163 -7.993 20.243 1.00 74.65 H new -ATOM 0 HD12 LEU A 14 -7.850 -7.261 21.732 1.00 74.65 H new -ATOM 0 HD13 LEU A 14 -6.494 -6.451 20.876 1.00 74.65 H new -ATOM 0 HD21 LEU A 14 -4.902 -9.050 20.308 1.00 74.08 H new -ATOM 0 HD22 LEU A 14 -4.189 -7.523 20.931 1.00 74.08 H new -ATOM 0 HD23 LEU A 14 -3.963 -9.055 21.839 1.00 74.08 H new -ATOM 83 N GLY A 15 -5.238 -7.167 26.499 1.00 76.70 N -ATOM 84 CA GLY A 15 -5.046 -6.240 27.594 1.00 76.66 C -ATOM 85 C GLY A 15 -5.969 -5.067 27.347 1.00 77.39 C -ATOM 86 O GLY A 15 -6.638 -5.022 26.323 1.00 78.36 O -ATOM 0 H GLY A 15 -5.985 -7.820 26.620 1.00 76.70 H new -ATOM 0 HA2 GLY A 15 -5.277 -6.721 28.556 1.00 76.66 H new -ATOM 0 HA3 GLY A 15 -3.999 -5.907 27.643 1.00 76.66 H new -ATOM 87 N GLU A 16 -6.007 -4.108 28.261 1.00 77.49 N -ATOM 88 CA GLU A 16 -6.893 -2.974 28.086 1.00 78.05 C -ATOM 89 C GLU A 16 -6.317 -1.903 27.173 1.00 77.37 C -ATOM 90 O GLU A 16 -7.054 -1.253 26.428 1.00 77.34 O -ATOM 91 CB GLU A 16 -7.242 -2.362 29.446 1.00 79.47 C -ATOM 92 CG GLU A 16 -6.092 -1.656 30.144 1.00 82.50 C -ATOM 93 CD GLU A 16 -6.448 -1.244 31.565 1.00 84.66 C -ATOM 94 OE1 GLU A 16 -7.454 -0.521 31.743 1.00 85.07 O -ATOM 95 OE2 GLU A 16 -5.721 -1.644 32.503 1.00 85.56 O -ATOM 0 H GLU A 16 -5.457 -4.094 29.096 1.00 77.49 H new -ATOM 0 HA GLU A 16 -7.802 -3.358 27.599 1.00 78.05 H new -ATOM 0 HB2 GLU A 16 -8.064 -1.644 29.308 1.00 79.47 H new -ATOM 0 HB3 GLU A 16 -7.618 -3.159 30.105 1.00 79.47 H new -ATOM 0 HG2 GLU A 16 -5.215 -2.320 30.165 1.00 82.50 H new -ATOM 0 HG3 GLU A 16 -5.806 -0.765 29.566 1.00 82.50 H new -ATOM 96 N GLU A 17 -5.003 -1.719 27.221 1.00 76.12 N -ATOM 97 CA GLU A 17 -4.371 -0.695 26.399 1.00 75.43 C -ATOM 98 C GLU A 17 -4.473 -0.995 24.898 1.00 74.19 C -ATOM 99 O GLU A 17 -4.877 -0.132 24.116 1.00 73.16 O -ATOM 100 CB GLU A 17 -2.908 -0.519 26.808 1.00 76.77 C -ATOM 101 CG GLU A 17 -2.209 0.610 26.077 1.00 79.51 C -ATOM 102 CD GLU A 17 -0.781 0.822 26.544 1.00 81.75 C -ATOM 103 OE1 GLU A 17 0.045 -0.108 26.401 1.00 83.58 O -ATOM 104 OE2 GLU A 17 -0.486 1.924 27.055 1.00 83.66 O -ATOM 0 H GLU A 17 -4.377 -2.244 27.797 1.00 76.12 H new -ATOM 0 HA GLU A 17 -4.918 0.243 26.575 1.00 75.43 H new -ATOM 0 HB2 GLU A 17 -2.858 -0.331 27.891 1.00 76.77 H new -ATOM 0 HB3 GLU A 17 -2.367 -1.458 26.619 1.00 76.77 H new -ATOM 0 HG2 GLU A 17 -2.208 0.396 24.998 1.00 79.51 H new -ATOM 0 HG3 GLU A 17 -2.778 1.540 26.220 1.00 79.51 H new -ATOM 105 N ASN A 18 -4.116 -2.210 24.496 1.00 72.52 N -ATOM 106 CA ASN A 18 -4.194 -2.578 23.087 1.00 71.02 C -ATOM 107 C ASN A 18 -5.638 -2.753 22.623 1.00 69.97 C -ATOM 108 O ASN A 18 -5.982 -2.375 21.499 1.00 69.77 O -ATOM 109 CB ASN A 18 -3.404 -3.862 22.817 1.00 71.53 C -ATOM 110 CG ASN A 18 -1.899 -3.639 22.862 1.00 72.69 C -ATOM 111 OD1 ASN A 18 -1.412 -2.540 22.576 1.00 72.64 O -ATOM 112 ND2 ASN A 18 -1.155 -4.685 23.202 1.00 72.79 N -ATOM 0 H ASN A 18 -3.782 -2.932 25.102 1.00 72.52 H new -ATOM 0 HA ASN A 18 -3.750 -1.751 22.513 1.00 71.02 H new -ATOM 0 HB2 ASN A 18 -3.681 -4.623 23.561 1.00 71.53 H new -ATOM 0 HB3 ASN A 18 -3.683 -4.260 21.830 1.00 71.53 H new -ATOM 0 HD21 ASN A 18 -0.159 -4.601 23.234 1.00 72.79 H new -ATOM 0 HD22 ASN A 18 -1.591 -5.557 23.426 1.00 72.79 H new -ATOM 113 N PHE A 19 -6.476 -3.317 23.492 1.00 67.88 N -ATOM 114 CA PHE A 19 -7.891 -3.543 23.187 1.00 65.21 C -ATOM 115 C PHE A 19 -8.582 -2.222 22.851 1.00 65.36 C -ATOM 116 O PHE A 19 -9.327 -2.126 21.873 1.00 65.07 O -ATOM 117 CB PHE A 19 -8.576 -4.216 24.387 1.00 62.42 C -ATOM 118 CG PHE A 19 -10.068 -4.374 24.244 1.00 59.14 C -ATOM 119 CD1 PHE A 19 -10.923 -3.294 24.457 1.00 58.41 C -ATOM 120 CD2 PHE A 19 -10.619 -5.606 23.905 1.00 56.89 C -ATOM 121 CE1 PHE A 19 -12.311 -3.441 24.334 1.00 57.09 C -ATOM 122 CE2 PHE A 19 -12.002 -5.764 23.778 1.00 55.87 C -ATOM 123 CZ PHE A 19 -12.847 -4.680 23.994 1.00 57.08 C -ATOM 0 H PHE A 19 -6.202 -3.623 24.404 1.00 67.88 H new -ATOM 0 HA PHE A 19 -7.968 -4.204 22.311 1.00 65.21 H new -ATOM 0 HB2 PHE A 19 -8.128 -5.209 24.540 1.00 62.42 H new -ATOM 0 HB3 PHE A 19 -8.367 -3.626 25.291 1.00 62.42 H new -ATOM 0 HD1 PHE A 19 -10.503 -2.314 24.725 1.00 58.41 H new -ATOM 0 HD2 PHE A 19 -9.957 -6.468 23.735 1.00 56.89 H new -ATOM 0 HE1 PHE A 19 -12.975 -2.581 24.505 1.00 57.09 H new -ATOM 0 HE2 PHE A 19 -12.422 -6.744 23.508 1.00 55.87 H new -ATOM 0 HZ PHE A 19 -13.936 -4.802 23.896 1.00 57.08 H new -ATOM 124 N LYS A 20 -8.325 -1.209 23.671 1.00 64.41 N -ATOM 125 CA LYS A 20 -8.906 0.109 23.476 1.00 63.30 C -ATOM 126 C LYS A 20 -8.413 0.714 22.168 1.00 61.24 C -ATOM 127 O LYS A 20 -9.193 1.271 21.403 1.00 61.03 O -ATOM 128 CB LYS A 20 -8.526 1.032 24.642 1.00 65.57 C -ATOM 129 CG LYS A 20 -9.696 1.482 25.532 1.00 67.93 C -ATOM 130 CD LYS A 20 -9.210 2.431 26.636 1.00 67.49 C -ATOM 131 CE LYS A 20 -10.360 3.216 27.252 1.00 68.75 C -ATOM 132 NZ LYS A 20 -9.879 4.232 28.237 1.00 68.72 N -ATOM 0 H LYS A 20 -7.724 -1.278 24.467 1.00 64.41 H new -ATOM 0 HA LYS A 20 -10.000 0.006 23.436 1.00 63.30 H new -ATOM 0 HB2 LYS A 20 -7.786 0.515 25.271 1.00 65.57 H new -ATOM 0 HB3 LYS A 20 -8.032 1.926 24.234 1.00 65.57 H new -ATOM 0 HG2 LYS A 20 -10.457 1.986 24.918 1.00 67.93 H new -ATOM 0 HG3 LYS A 20 -10.178 0.603 25.984 1.00 67.93 H new -ATOM 0 HD2 LYS A 20 -8.700 1.852 27.420 1.00 67.49 H new -ATOM 0 HD3 LYS A 20 -8.470 3.130 26.219 1.00 67.49 H new -ATOM 0 HE2 LYS A 20 -10.928 3.719 26.455 1.00 68.75 H new -ATOM 0 HE3 LYS A 20 -11.052 2.521 27.751 1.00 68.75 H new -ATOM 0 HZ1 LYS A 20 -10.662 4.725 28.618 1.00 68.72 H new -ATOM 0 HZ2 LYS A 20 -9.383 3.773 28.975 1.00 68.72 H new -ATOM 0 HZ3 LYS A 20 -9.270 4.879 27.779 1.00 68.72 H new -ATOM 133 N ALA A 21 -7.113 0.610 21.918 1.00 59.02 N -ATOM 134 CA ALA A 21 -6.530 1.163 20.702 1.00 56.39 C -ATOM 135 C ALA A 21 -7.108 0.521 19.445 1.00 55.25 C -ATOM 136 O ALA A 21 -7.545 1.222 18.535 1.00 54.36 O -ATOM 137 CB ALA A 21 -5.021 0.996 20.725 1.00 55.94 C -ATOM 0 H ALA A 21 -6.459 0.159 22.525 1.00 59.02 H new -ATOM 0 HA ALA A 21 -6.783 2.233 20.672 1.00 56.39 H new -ATOM 0 HB1 ALA A 21 -4.591 1.416 19.804 1.00 55.94 H new -ATOM 0 HB2 ALA A 21 -4.606 1.524 21.597 1.00 55.94 H new -ATOM 0 HB3 ALA A 21 -4.771 -0.073 20.791 1.00 55.94 H new -ATOM 138 N LEU A 22 -7.121 -0.808 19.398 1.00 53.69 N -ATOM 139 CA LEU A 22 -7.636 -1.516 18.231 1.00 52.03 C -ATOM 140 C LEU A 22 -9.097 -1.212 17.927 1.00 51.59 C -ATOM 141 O LEU A 22 -9.484 -1.133 16.753 1.00 50.97 O -ATOM 142 CB LEU A 22 -7.433 -3.024 18.387 1.00 49.75 C -ATOM 143 CG LEU A 22 -5.964 -3.463 18.277 1.00 50.97 C -ATOM 144 CD1 LEU A 22 -5.814 -4.910 18.731 1.00 50.30 C -ATOM 145 CD2 LEU A 22 -5.478 -3.303 16.837 1.00 49.77 C -ATOM 0 H LEU A 22 -6.790 -1.400 20.133 1.00 53.69 H new -ATOM 0 HA LEU A 22 -7.056 -1.148 17.372 1.00 52.03 H new -ATOM 0 HB2 LEU A 22 -7.829 -3.339 19.364 1.00 49.75 H new -ATOM 0 HB3 LEU A 22 -8.021 -3.546 17.618 1.00 49.75 H new -ATOM 0 HG LEU A 22 -5.349 -2.826 18.930 1.00 50.97 H new -ATOM 0 HD11 LEU A 22 -4.760 -5.213 18.648 1.00 50.30 H new -ATOM 0 HD12 LEU A 22 -6.141 -5.002 19.777 1.00 50.30 H new -ATOM 0 HD13 LEU A 22 -6.433 -5.560 18.096 1.00 50.30 H new -ATOM 0 HD21 LEU A 22 -4.427 -3.619 16.767 1.00 49.77 H new -ATOM 0 HD22 LEU A 22 -6.093 -3.926 16.171 1.00 49.77 H new -ATOM 0 HD23 LEU A 22 -5.564 -2.249 16.535 1.00 49.77 H new -ATOM 146 N VAL A 23 -9.904 -1.038 18.970 1.00 50.98 N -ATOM 147 CA VAL A 23 -11.325 -0.741 18.790 1.00 51.06 C -ATOM 148 C VAL A 23 -11.495 0.674 18.261 1.00 50.77 C -ATOM 149 O VAL A 23 -12.413 0.949 17.494 1.00 49.12 O -ATOM 150 CB VAL A 23 -12.116 -0.896 20.117 1.00 51.92 C -ATOM 151 CG1 VAL A 23 -13.572 -0.411 19.942 1.00 50.39 C -ATOM 152 CG2 VAL A 23 -12.092 -2.359 20.554 1.00 51.23 C -ATOM 0 H VAL A 23 -9.609 -1.095 19.924 1.00 50.98 H new -ATOM 0 HA VAL A 23 -11.728 -1.464 18.065 1.00 51.06 H new -ATOM 0 HB VAL A 23 -11.641 -0.277 20.892 1.00 51.92 H new -ATOM 0 HG11 VAL A 23 -14.115 -0.529 20.891 1.00 50.39 H new -ATOM 0 HG12 VAL A 23 -13.573 0.649 19.649 1.00 50.39 H new -ATOM 0 HG13 VAL A 23 -14.066 -1.008 19.161 1.00 50.39 H new -ATOM 0 HG21 VAL A 23 -12.652 -2.471 21.494 1.00 51.23 H new -ATOM 0 HG22 VAL A 23 -12.556 -2.982 19.775 1.00 51.23 H new -ATOM 0 HG23 VAL A 23 -11.051 -2.679 20.708 1.00 51.23 H new -ATOM 153 N LEU A 24 -10.601 1.568 18.669 1.00 51.76 N -ATOM 154 CA LEU A 24 -10.660 2.945 18.207 1.00 53.10 C -ATOM 155 C LEU A 24 -10.385 2.959 16.703 1.00 54.45 C -ATOM 156 O LEU A 24 -11.072 3.646 15.938 1.00 56.03 O -ATOM 157 CB LEU A 24 -9.615 3.808 18.930 1.00 52.75 C -ATOM 158 CG LEU A 24 -9.495 5.260 18.435 1.00 53.34 C -ATOM 159 CD1 LEU A 24 -10.846 5.940 18.522 1.00 53.34 C -ATOM 160 CD2 LEU A 24 -8.471 6.024 19.247 1.00 52.69 C -ATOM 0 H LEU A 24 -9.851 1.369 19.299 1.00 51.76 H new -ATOM 0 HA LEU A 24 -11.655 3.361 18.423 1.00 53.10 H new -ATOM 0 HB2 LEU A 24 -9.858 3.824 20.003 1.00 52.75 H new -ATOM 0 HB3 LEU A 24 -8.633 3.323 18.830 1.00 52.75 H new -ATOM 0 HG LEU A 24 -9.159 5.249 17.388 1.00 53.34 H new -ATOM 0 HD11 LEU A 24 -10.758 6.978 18.168 1.00 53.34 H new -ATOM 0 HD12 LEU A 24 -11.570 5.399 17.895 1.00 53.34 H new -ATOM 0 HD13 LEU A 24 -11.192 5.938 19.566 1.00 53.34 H new -ATOM 0 HD21 LEU A 24 -8.404 7.057 18.875 1.00 52.69 H new -ATOM 0 HD22 LEU A 24 -8.775 6.035 20.304 1.00 52.69 H new -ATOM 0 HD23 LEU A 24 -7.490 5.536 19.153 1.00 52.69 H new -ATOM 161 N ILE A 25 -9.378 2.192 16.289 1.00 54.03 N -ATOM 162 CA ILE A 25 -8.992 2.115 14.887 1.00 53.89 C -ATOM 163 C ILE A 25 -10.109 1.501 14.057 1.00 53.94 C -ATOM 164 O ILE A 25 -10.373 1.947 12.946 1.00 55.26 O -ATOM 165 CB ILE A 25 -7.690 1.288 14.704 1.00 54.36 C -ATOM 166 CG1 ILE A 25 -6.528 1.976 15.429 1.00 52.85 C -ATOM 167 CG2 ILE A 25 -7.355 1.151 13.221 1.00 51.26 C -ATOM 168 CD1 ILE A 25 -5.286 1.104 15.575 1.00 53.08 C -ATOM 0 H ILE A 25 -8.825 1.624 16.899 1.00 54.03 H new -ATOM 0 HA ILE A 25 -8.805 3.142 14.539 1.00 53.89 H new -ATOM 0 HB ILE A 25 -7.847 0.287 15.132 1.00 54.36 H new -ATOM 0 HG12 ILE A 25 -6.259 2.892 14.882 1.00 52.85 H new -ATOM 0 HG13 ILE A 25 -6.865 2.286 16.429 1.00 52.85 H new -ATOM 0 HG21 ILE A 25 -6.432 0.564 13.106 1.00 51.26 H new -ATOM 0 HG22 ILE A 25 -8.181 0.640 12.704 1.00 51.26 H new -ATOM 0 HG23 ILE A 25 -7.211 2.150 12.783 1.00 51.26 H new -ATOM 0 HD11 ILE A 25 -4.502 1.667 16.103 1.00 53.08 H new -ATOM 0 HD12 ILE A 25 -5.537 0.200 16.149 1.00 53.08 H new -ATOM 0 HD13 ILE A 25 -4.921 0.815 14.578 1.00 53.08 H new -ATOM 169 N ALA A 26 -10.769 0.486 14.604 1.00 54.35 N -ATOM 170 CA ALA A 26 -11.867 -0.179 13.909 1.00 54.66 C -ATOM 171 C ALA A 26 -13.002 0.797 13.637 1.00 55.89 C -ATOM 172 O ALA A 26 -13.603 0.781 12.560 1.00 56.77 O -ATOM 173 CB ALA A 26 -12.379 -1.338 14.730 1.00 53.35 C -ATOM 0 H ALA A 26 -10.567 0.112 15.509 1.00 54.35 H new -ATOM 0 HA ALA A 26 -11.487 -0.555 12.948 1.00 54.66 H new -ATOM 0 HB1 ALA A 26 -13.205 -1.830 14.196 1.00 53.35 H new -ATOM 0 HB2 ALA A 26 -11.566 -2.061 14.892 1.00 53.35 H new -ATOM 0 HB3 ALA A 26 -12.740 -0.969 15.701 1.00 53.35 H new -ATOM 174 N PHE A 27 -13.288 1.649 14.615 1.00 55.72 N -ATOM 175 CA PHE A 27 -14.358 2.624 14.483 1.00 55.39 C -ATOM 176 C PHE A 27 -13.994 3.748 13.535 1.00 54.35 C -ATOM 177 O PHE A 27 -14.826 4.177 12.745 1.00 53.98 O -ATOM 178 CB PHE A 27 -14.730 3.213 15.853 1.00 57.25 C -ATOM 179 CG PHE A 27 -15.442 2.249 16.757 1.00 58.56 C -ATOM 180 CD1 PHE A 27 -15.822 2.633 18.036 1.00 61.09 C -ATOM 181 CD2 PHE A 27 -15.734 0.959 16.332 1.00 59.85 C -ATOM 182 CE1 PHE A 27 -16.487 1.742 18.885 1.00 61.59 C -ATOM 183 CE2 PHE A 27 -16.396 0.065 17.169 1.00 61.57 C -ATOM 184 CZ PHE A 27 -16.774 0.455 18.449 1.00 61.51 C -ATOM 0 H PHE A 27 -12.803 1.682 15.489 1.00 55.72 H new -ATOM 0 HA PHE A 27 -15.223 2.089 14.063 1.00 55.39 H new -ATOM 0 HB2 PHE A 27 -13.814 3.560 16.353 1.00 57.25 H new -ATOM 0 HB3 PHE A 27 -15.368 4.096 15.700 1.00 57.25 H new -ATOM 0 HD1 PHE A 27 -15.597 3.651 18.386 1.00 61.09 H new -ATOM 0 HD2 PHE A 27 -15.438 0.640 15.322 1.00 59.85 H new -ATOM 0 HE1 PHE A 27 -16.782 2.060 19.896 1.00 61.59 H new -ATOM 0 HE2 PHE A 27 -16.621 -0.953 16.817 1.00 61.57 H new -ATOM 0 HZ PHE A 27 -17.297 -0.251 19.111 1.00 61.51 H new -ATOM 185 N ALA A 28 -12.763 4.237 13.623 1.00 53.51 N -ATOM 186 CA ALA A 28 -12.322 5.318 12.749 1.00 53.72 C -ATOM 187 C ALA A 28 -12.262 4.849 11.289 1.00 54.77 C -ATOM 188 O ALA A 28 -12.391 5.651 10.364 1.00 53.67 O -ATOM 189 CB ALA A 28 -10.953 5.820 13.189 1.00 54.09 C -ATOM 0 H ALA A 28 -12.073 3.913 14.270 1.00 53.51 H new -ATOM 0 HA ALA A 28 -13.050 6.140 12.821 1.00 53.72 H new -ATOM 0 HB1 ALA A 28 -10.629 6.634 12.524 1.00 54.09 H new -ATOM 0 HB2 ALA A 28 -11.013 6.193 14.222 1.00 54.09 H new -ATOM 0 HB3 ALA A 28 -10.226 4.996 13.139 1.00 54.09 H new -ATOM 190 N GLN A 29 -12.071 3.548 11.093 1.00 54.73 N -ATOM 191 CA GLN A 29 -11.984 2.992 9.753 1.00 56.62 C -ATOM 192 C GLN A 29 -13.344 2.738 9.108 1.00 57.89 C -ATOM 193 O GLN A 29 -13.475 2.788 7.883 1.00 59.48 O -ATOM 194 CB GLN A 29 -11.138 1.709 9.765 1.00 52.71 C -ATOM 195 CG GLN A 29 -9.638 1.988 9.853 1.00 51.86 C -ATOM 196 CD GLN A 29 -8.778 0.735 9.762 1.00 50.97 C -ATOM 197 OE1 GLN A 29 -7.577 0.824 9.508 1.00 49.59 O -ATOM 198 NE2 GLN A 29 -9.386 -0.433 9.975 1.00 48.82 N -ATOM 0 H GLN A 29 -11.976 2.877 11.829 1.00 54.73 H new -ATOM 0 HA GLN A 29 -11.492 3.753 9.129 1.00 56.62 H new -ATOM 0 HB2 GLN A 29 -11.440 1.084 10.618 1.00 52.71 H new -ATOM 0 HB3 GLN A 29 -11.345 1.130 8.853 1.00 52.71 H new -ATOM 0 HG2 GLN A 29 -9.354 2.677 9.044 1.00 51.86 H new -ATOM 0 HG3 GLN A 29 -9.424 2.501 10.802 1.00 51.86 H new -ATOM 0 HE21 GLN A 29 -8.863 -1.284 9.931 1.00 48.82 H new -ATOM 0 HE22 GLN A 29 -10.365 -0.457 10.178 1.00 48.82 H new -ATOM 199 N TYR A 30 -14.352 2.466 9.923 1.00 59.25 N -ATOM 200 CA TYR A 30 -15.686 2.230 9.400 1.00 61.12 C -ATOM 201 C TYR A 30 -16.419 3.541 9.149 1.00 61.44 C -ATOM 202 O TYR A 30 -16.958 3.754 8.072 1.00 62.41 O -ATOM 203 CB TYR A 30 -16.492 1.358 10.357 1.00 63.34 C -ATOM 204 CG TYR A 30 -16.300 -0.122 10.136 1.00 66.37 C -ATOM 205 CD1 TYR A 30 -16.083 -0.629 8.860 1.00 68.88 C -ATOM 206 CD2 TYR A 30 -16.421 -1.025 11.186 1.00 68.04 C -ATOM 207 CE1 TYR A 30 -16.000 -2.001 8.635 1.00 70.89 C -ATOM 208 CE2 TYR A 30 -16.342 -2.393 10.972 1.00 69.26 C -ATOM 209 CZ TYR A 30 -16.135 -2.875 9.697 1.00 69.99 C -ATOM 210 OH TYR A 30 -16.089 -4.231 9.473 1.00 71.41 O -ATOM 0 H TYR A 30 -14.274 2.405 10.918 1.00 59.25 H new -ATOM 0 HA TYR A 30 -15.580 1.703 8.440 1.00 61.12 H new -ATOM 0 HB2 TYR A 30 -16.209 1.605 11.391 1.00 63.34 H new -ATOM 0 HB3 TYR A 30 -17.560 1.600 10.249 1.00 63.34 H new -ATOM 0 HD1 TYR A 30 -15.975 0.065 8.014 1.00 68.88 H new -ATOM 0 HD2 TYR A 30 -16.583 -0.647 12.206 1.00 68.04 H new -ATOM 0 HE1 TYR A 30 -15.828 -2.386 7.619 1.00 70.89 H new -ATOM 0 HE2 TYR A 30 -16.444 -3.091 11.816 1.00 69.26 H new -ATOM 0 HH TYR A 30 -15.737 -4.692 10.288 1.00 71.41 H new -ATOM 211 N LEU A 31 -16.444 4.415 10.149 1.00 61.75 N -ATOM 212 CA LEU A 31 -17.100 5.712 10.015 1.00 61.14 C -ATOM 213 C LEU A 31 -16.006 6.766 10.038 1.00 60.30 C -ATOM 214 O LEU A 31 -15.738 7.365 11.071 1.00 61.87 O -ATOM 215 CB LEU A 31 -18.077 5.938 11.172 1.00 61.42 C -ATOM 216 CG LEU A 31 -19.167 4.879 11.404 1.00 62.18 C -ATOM 217 CD1 LEU A 31 -20.040 5.283 12.599 1.00 63.11 C -ATOM 218 CD2 LEU A 31 -20.017 4.731 10.149 1.00 62.66 C -ATOM 0 H LEU A 31 -16.026 4.253 11.043 1.00 61.75 H new -ATOM 0 HA LEU A 31 -17.676 5.763 9.079 1.00 61.14 H new -ATOM 0 HB2 LEU A 31 -17.490 6.028 12.098 1.00 61.42 H new -ATOM 0 HB3 LEU A 31 -18.574 6.906 11.011 1.00 61.42 H new -ATOM 0 HG LEU A 31 -18.694 3.911 11.626 1.00 62.18 H new -ATOM 0 HD11 LEU A 31 -20.818 4.522 12.760 1.00 63.11 H new -ATOM 0 HD12 LEU A 31 -19.414 5.363 13.500 1.00 63.11 H new -ATOM 0 HD13 LEU A 31 -20.515 6.254 12.395 1.00 63.11 H new -ATOM 0 HD21 LEU A 31 -20.795 3.972 10.320 1.00 62.66 H new -ATOM 0 HD22 LEU A 31 -20.491 5.695 9.911 1.00 62.66 H new -ATOM 0 HD23 LEU A 31 -19.380 4.419 9.309 1.00 62.66 H new -ATOM 219 N GLN A 32 -15.377 6.983 8.890 1.00 59.56 N -ATOM 220 CA GLN A 32 -14.281 7.936 8.759 1.00 58.70 C -ATOM 221 C GLN A 32 -14.653 9.412 8.873 1.00 60.48 C -ATOM 222 O GLN A 32 -13.779 10.255 9.106 1.00 59.48 O -ATOM 223 CB GLN A 32 -13.576 7.713 7.427 1.00 56.51 C -ATOM 224 CG GLN A 32 -12.998 6.324 7.235 1.00 53.02 C -ATOM 225 CD GLN A 32 -12.838 5.985 5.764 1.00 51.39 C -ATOM 226 OE1 GLN A 32 -13.746 5.423 5.143 1.00 46.84 O -ATOM 227 NE2 GLN A 32 -11.689 6.346 5.192 1.00 47.54 N -ATOM 0 H GLN A 32 -15.608 6.512 8.039 1.00 59.56 H new -ATOM 0 HA GLN A 32 -13.632 7.732 9.624 1.00 58.70 H new -ATOM 0 HB2 GLN A 32 -14.289 7.913 6.614 1.00 56.51 H new -ATOM 0 HB3 GLN A 32 -12.764 8.449 7.331 1.00 56.51 H new -ATOM 0 HG2 GLN A 32 -12.021 6.260 7.736 1.00 53.02 H new -ATOM 0 HG3 GLN A 32 -13.654 5.583 7.714 1.00 53.02 H new -ATOM 0 HE21 GLN A 32 -11.535 6.164 4.221 1.00 47.54 H new -ATOM 0 HE22 GLN A 32 -10.981 6.799 5.734 1.00 47.54 H new -ATOM 228 N GLN A 33 -15.930 9.740 8.694 1.00 63.05 N -ATOM 229 CA GLN A 33 -16.338 11.146 8.783 1.00 66.80 C -ATOM 230 C GLN A 33 -16.680 11.615 10.202 1.00 66.68 C -ATOM 231 O GLN A 33 -16.515 12.794 10.519 1.00 66.28 O -ATOM 232 CB GLN A 33 -17.527 11.437 7.862 1.00 68.81 C -ATOM 233 CG GLN A 33 -17.226 11.405 6.364 1.00 73.30 C -ATOM 234 CD GLN A 33 -17.360 10.010 5.765 1.00 76.56 C -ATOM 235 OE1 GLN A 33 -16.490 9.159 5.946 1.00 79.38 O -ATOM 236 NE2 GLN A 33 -18.465 9.768 5.057 1.00 77.57 N -ATOM 0 H GLN A 33 -16.666 9.092 8.497 1.00 63.05 H new -ATOM 0 HA GLN A 33 -15.453 11.714 8.459 1.00 66.80 H new -ATOM 0 HB2 GLN A 33 -18.320 10.704 8.074 1.00 68.81 H new -ATOM 0 HB3 GLN A 33 -17.930 12.429 8.115 1.00 68.81 H new -ATOM 0 HG2 GLN A 33 -17.910 12.090 5.842 1.00 73.30 H new -ATOM 0 HG3 GLN A 33 -16.205 11.777 6.192 1.00 73.30 H new -ATOM 0 HE21 GLN A 33 -18.610 8.866 4.650 1.00 77.57 H new -ATOM 0 HE22 GLN A 33 -19.148 10.488 4.934 1.00 77.57 H new -ATOM 237 N CYS A 34 -17.149 10.702 11.051 1.00 66.59 N -ATOM 238 CA CYS A 34 -17.501 11.055 12.426 1.00 67.26 C -ATOM 239 C CYS A 34 -16.320 11.572 13.256 1.00 67.32 C -ATOM 240 O CYS A 34 -15.195 11.074 13.149 1.00 67.16 O -ATOM 241 CB CYS A 34 -18.171 9.867 13.115 1.00 66.63 C -ATOM 242 SG CYS A 34 -19.873 9.626 12.528 1.00 70.72 S -ATOM 0 H CYS A 34 -17.290 9.740 10.819 1.00 66.59 H new -ATOM 0 HA CYS A 34 -18.207 11.896 12.362 1.00 67.26 H new -ATOM 0 HB2 CYS A 34 -17.585 8.955 12.928 1.00 66.63 H new -ATOM 0 HB3 CYS A 34 -18.177 10.028 14.203 1.00 66.63 H new -ATOM 0 HG CYS A 34 -20.402 8.607 13.137 1.00 70.72 H new -ATOM 243 N PRO A 35 -16.571 12.596 14.095 1.00 67.83 N -ATOM 244 CA PRO A 35 -15.601 13.258 14.976 1.00 67.08 C -ATOM 245 C PRO A 35 -14.884 12.355 15.977 1.00 67.22 C -ATOM 246 O PRO A 35 -15.339 11.248 16.286 1.00 66.40 O -ATOM 247 CB PRO A 35 -16.443 14.317 15.680 1.00 66.86 C -ATOM 248 CG PRO A 35 -17.507 14.613 14.692 1.00 67.71 C -ATOM 249 CD PRO A 35 -17.888 13.245 14.213 1.00 67.89 C -ATOM 0 HA PRO A 35 -14.758 13.653 14.390 1.00 67.08 H new -ATOM 0 HB2 PRO A 35 -16.860 13.942 16.626 1.00 66.86 H new -ATOM 0 HB3 PRO A 35 -15.852 15.213 15.921 1.00 66.86 H new -ATOM 0 HG2 PRO A 35 -18.358 15.139 15.150 1.00 67.71 H new -ATOM 0 HG3 PRO A 35 -17.140 15.248 13.872 1.00 67.71 H new -ATOM 0 HD2 PRO A 35 -18.543 12.724 14.927 1.00 67.89 H new -ATOM 0 HD3 PRO A 35 -18.421 13.277 13.251 1.00 67.89 H new -ATOM 250 N PHE A 36 -13.762 12.855 16.485 1.00 66.96 N -ATOM 251 CA PHE A 36 -12.950 12.136 17.461 1.00 68.17 C -ATOM 252 C PHE A 36 -13.734 11.834 18.742 1.00 69.09 C -ATOM 253 O PHE A 36 -13.746 10.704 19.235 1.00 69.46 O -ATOM 254 CB PHE A 36 -11.711 12.970 17.797 1.00 66.77 C -ATOM 255 CG PHE A 36 -10.877 12.399 18.903 1.00 66.97 C -ATOM 256 CD1 PHE A 36 -10.318 11.127 18.789 1.00 66.64 C -ATOM 257 CD2 PHE A 36 -10.643 13.132 20.062 1.00 65.95 C -ATOM 258 CE1 PHE A 36 -9.535 10.593 19.818 1.00 65.97 C -ATOM 259 CE2 PHE A 36 -9.865 12.607 21.091 1.00 65.39 C -ATOM 260 CZ PHE A 36 -9.311 11.338 20.971 1.00 65.28 C -ATOM 0 H PHE A 36 -13.397 13.752 16.237 1.00 66.96 H new -ATOM 0 HA PHE A 36 -12.654 11.174 17.018 1.00 68.17 H new -ATOM 0 HB2 PHE A 36 -11.090 13.066 16.894 1.00 66.77 H new -ATOM 0 HB3 PHE A 36 -12.029 13.985 18.077 1.00 66.77 H new -ATOM 0 HD1 PHE A 36 -10.495 10.536 17.878 1.00 66.64 H new -ATOM 0 HD2 PHE A 36 -11.077 14.137 20.167 1.00 65.95 H new -ATOM 0 HE1 PHE A 36 -9.098 9.589 19.716 1.00 65.97 H new -ATOM 0 HE2 PHE A 36 -9.688 13.199 22.001 1.00 65.39 H new -ATOM 0 HZ PHE A 36 -8.698 10.924 21.785 1.00 65.28 H new -ATOM 261 N GLU A 37 -14.394 12.859 19.264 1.00 70.30 N -ATOM 262 CA GLU A 37 -15.179 12.759 20.487 1.00 71.60 C -ATOM 263 C GLU A 37 -16.137 11.567 20.500 1.00 72.27 C -ATOM 264 O GLU A 37 -16.161 10.780 21.456 1.00 72.09 O -ATOM 265 CB GLU A 37 -15.967 14.053 20.683 1.00 71.99 C -ATOM 266 CG GLU A 37 -15.500 15.200 19.781 1.00 75.08 C -ATOM 267 CD GLU A 37 -14.137 15.748 20.170 1.00 77.17 C -ATOM 268 OE1 GLU A 37 -13.474 15.146 21.043 1.00 79.22 O -ATOM 269 OE2 GLU A 37 -13.725 16.784 19.601 1.00 77.48 O -ATOM 0 H GLU A 37 -14.400 13.772 18.856 1.00 70.30 H new -ATOM 0 HA GLU A 37 -14.470 12.599 21.313 1.00 71.60 H new -ATOM 0 HB2 GLU A 37 -17.032 13.856 20.490 1.00 71.99 H new -ATOM 0 HB3 GLU A 37 -15.884 14.367 21.734 1.00 71.99 H new -ATOM 0 HG2 GLU A 37 -15.463 14.848 18.740 1.00 75.08 H new -ATOM 0 HG3 GLU A 37 -16.240 16.013 19.819 1.00 75.08 H new -ATOM 270 N ASP A 38 -16.923 11.434 19.437 1.00 72.27 N -ATOM 271 CA ASP A 38 -17.893 10.349 19.344 1.00 73.41 C -ATOM 272 C ASP A 38 -17.266 8.955 19.394 1.00 72.65 C -ATOM 273 O ASP A 38 -17.782 8.059 20.062 1.00 71.93 O -ATOM 274 CB ASP A 38 -18.722 10.495 18.066 1.00 75.95 C -ATOM 275 CG ASP A 38 -19.231 11.908 17.864 1.00 78.44 C -ATOM 276 OD1 ASP A 38 -19.673 12.533 18.857 1.00 79.46 O -ATOM 277 OD2 ASP A 38 -19.190 12.389 16.710 1.00 79.97 O -ATOM 0 H ASP A 38 -16.908 12.048 18.648 1.00 72.27 H new -ATOM 0 HA ASP A 38 -18.535 10.436 20.233 1.00 73.41 H new -ATOM 0 HB2 ASP A 38 -18.110 10.202 17.200 1.00 75.95 H new -ATOM 0 HB3 ASP A 38 -19.576 9.803 18.106 1.00 75.95 H new -ATOM 278 N HIS A 39 -16.164 8.760 18.678 1.00 72.02 N -ATOM 279 CA HIS A 39 -15.515 7.460 18.688 1.00 71.19 C -ATOM 280 C HIS A 39 -15.043 7.183 20.104 1.00 70.36 C -ATOM 281 O HIS A 39 -15.331 6.129 20.667 1.00 68.65 O -ATOM 282 CB HIS A 39 -14.333 7.436 17.715 1.00 72.06 C -ATOM 283 CG HIS A 39 -14.740 7.467 16.275 1.00 72.33 C -ATOM 284 ND1 HIS A 39 -15.719 6.641 15.764 1.00 71.74 N -ATOM 285 CD2 HIS A 39 -14.306 8.224 15.240 1.00 71.41 C -ATOM 286 CE1 HIS A 39 -15.873 6.892 14.476 1.00 71.77 C -ATOM 287 NE2 HIS A 39 -15.028 7.848 14.134 1.00 71.68 N -ATOM 0 H HIS A 39 -15.722 9.453 18.109 1.00 72.02 H new -ATOM 0 HA HIS A 39 -16.224 6.684 18.364 1.00 71.19 H new -ATOM 0 HB2 HIS A 39 -13.682 8.298 17.922 1.00 72.06 H new -ATOM 0 HB3 HIS A 39 -13.736 6.530 17.899 1.00 72.06 H new -ATOM 0 HD2 HIS A 39 -13.522 8.995 15.278 1.00 71.41 H new -ATOM 0 HE1 HIS A 39 -16.584 6.390 13.803 1.00 71.77 H new -ATOM 0 HE2 HIS A 39 -14.930 8.236 13.217 1.00 71.68 H new -ATOM 288 N VAL A 40 -14.322 8.144 20.673 1.00 70.34 N -ATOM 289 CA VAL A 40 -13.826 8.027 22.039 1.00 70.71 C -ATOM 290 C VAL A 40 -14.960 7.578 22.961 1.00 71.23 C -ATOM 291 O VAL A 40 -14.782 6.690 23.797 1.00 71.58 O -ATOM 292 CB VAL A 40 -13.282 9.378 22.533 1.00 70.90 C -ATOM 293 CG1 VAL A 40 -12.925 9.300 24.008 1.00 69.82 C -ATOM 294 CG2 VAL A 40 -12.071 9.763 21.711 1.00 70.28 C -ATOM 0 H VAL A 40 -14.073 8.998 20.216 1.00 70.34 H new -ATOM 0 HA VAL A 40 -13.014 7.285 22.053 1.00 70.71 H new -ATOM 0 HB VAL A 40 -14.058 10.148 22.412 1.00 70.90 H new -ATOM 0 HG11 VAL A 40 -12.538 10.273 24.344 1.00 69.82 H new -ATOM 0 HG12 VAL A 40 -13.822 9.042 24.590 1.00 69.82 H new -ATOM 0 HG13 VAL A 40 -12.156 8.528 24.159 1.00 69.82 H new -ATOM 0 HG21 VAL A 40 -11.680 10.729 22.063 1.00 70.28 H new -ATOM 0 HG22 VAL A 40 -11.294 8.992 21.819 1.00 70.28 H new -ATOM 0 HG23 VAL A 40 -12.358 9.848 20.652 1.00 70.28 H new -ATOM 295 N LYS A 41 -16.126 8.195 22.785 1.00 71.24 N -ATOM 296 CA LYS A 41 -17.309 7.883 23.576 1.00 71.41 C -ATOM 297 C LYS A 41 -17.707 6.417 23.440 1.00 71.91 C -ATOM 298 O LYS A 41 -17.845 5.702 24.439 1.00 72.66 O -ATOM 299 CB LYS A 41 -18.467 8.781 23.137 1.00 71.73 C -ATOM 300 CG LYS A 41 -19.785 8.531 23.854 1.00 72.36 C -ATOM 301 CD LYS A 41 -20.812 9.599 23.481 1.00 71.41 C -ATOM 0 H LYS A 41 -16.272 8.911 22.103 1.00 71.24 H new -ATOM 0 HA LYS A 41 -17.072 8.067 24.634 1.00 71.41 H new -ATOM 0 HB2 LYS A 41 -18.176 9.830 23.293 1.00 71.73 H new -ATOM 0 HB3 LYS A 41 -18.624 8.648 22.056 1.00 71.73 H new -ATOM 0 HG2 LYS A 41 -20.170 7.535 23.589 1.00 72.36 H new -ATOM 0 HG3 LYS A 41 -19.623 8.534 24.942 1.00 72.36 H new -ATOM 302 N LEU A 42 -17.880 5.974 22.197 1.00 71.90 N -ATOM 303 CA LEU A 42 -18.268 4.599 21.903 1.00 70.90 C -ATOM 304 C LEU A 42 -17.214 3.592 22.356 1.00 70.47 C -ATOM 305 O LEU A 42 -17.546 2.484 22.782 1.00 69.85 O -ATOM 306 CB LEU A 42 -18.527 4.457 20.403 1.00 71.47 C -ATOM 307 CG LEU A 42 -19.584 5.422 19.862 1.00 70.99 C -ATOM 308 CD1 LEU A 42 -19.586 5.385 18.355 1.00 70.50 C -ATOM 309 CD2 LEU A 42 -20.955 5.050 20.422 1.00 71.29 C -ATOM 0 H LEU A 42 -17.758 6.545 21.385 1.00 71.90 H new -ATOM 0 HA LEU A 42 -19.186 4.377 22.466 1.00 70.90 H new -ATOM 0 HB2 LEU A 42 -17.584 4.621 19.861 1.00 71.47 H new -ATOM 0 HB3 LEU A 42 -18.844 3.425 20.192 1.00 71.47 H new -ATOM 0 HG LEU A 42 -19.346 6.448 20.181 1.00 70.99 H new -ATOM 0 HD11 LEU A 42 -20.347 6.080 17.972 1.00 70.50 H new -ATOM 0 HD12 LEU A 42 -18.596 5.683 17.979 1.00 70.50 H new -ATOM 0 HD13 LEU A 42 -19.816 4.365 18.013 1.00 70.50 H new -ATOM 0 HD21 LEU A 42 -21.712 5.746 20.031 1.00 71.29 H new -ATOM 0 HD22 LEU A 42 -21.209 4.024 20.119 1.00 71.29 H new -ATOM 0 HD23 LEU A 42 -20.932 5.112 21.520 1.00 71.29 H new -ATOM 310 N VAL A 43 -15.944 3.973 22.265 1.00 70.85 N -ATOM 311 CA VAL A 43 -14.865 3.083 22.688 1.00 72.36 C -ATOM 312 C VAL A 43 -14.968 2.806 24.187 1.00 72.59 C -ATOM 313 O VAL A 43 -14.920 1.651 24.612 1.00 72.32 O -ATOM 314 CB VAL A 43 -13.464 3.679 22.387 1.00 72.22 C -ATOM 315 CG1 VAL A 43 -12.385 2.812 23.020 1.00 71.73 C -ATOM 316 CG2 VAL A 43 -13.241 3.757 20.883 1.00 72.58 C -ATOM 0 H VAL A 43 -15.644 4.860 21.915 1.00 70.85 H new -ATOM 0 HA VAL A 43 -14.976 2.150 22.116 1.00 72.36 H new -ATOM 0 HB VAL A 43 -13.411 4.692 22.812 1.00 72.22 H new -ATOM 0 HG11 VAL A 43 -11.395 3.240 22.803 1.00 71.73 H new -ATOM 0 HG12 VAL A 43 -12.536 2.774 24.109 1.00 71.73 H new -ATOM 0 HG13 VAL A 43 -12.442 1.794 22.607 1.00 71.73 H new -ATOM 0 HG21 VAL A 43 -12.246 4.180 20.681 1.00 72.58 H new -ATOM 0 HG22 VAL A 43 -13.305 2.748 20.450 1.00 72.58 H new -ATOM 0 HG23 VAL A 43 -14.011 4.399 20.430 1.00 72.58 H new -ATOM 317 N ASN A 44 -15.108 3.866 24.982 1.00 73.13 N -ATOM 318 CA ASN A 44 -15.226 3.714 26.428 1.00 73.52 C -ATOM 319 C ASN A 44 -16.460 2.901 26.786 1.00 74.09 C -ATOM 320 O ASN A 44 -16.381 1.961 27.578 1.00 73.05 O -ATOM 321 CB ASN A 44 -15.282 5.079 27.107 1.00 73.34 C -ATOM 322 CG ASN A 44 -13.963 5.809 27.034 1.00 73.46 C -ATOM 323 OD1 ASN A 44 -12.907 5.232 27.300 1.00 74.55 O -ATOM 324 ND2 ASN A 44 -14.011 7.084 26.680 1.00 73.16 N -ATOM 0 H ASN A 44 -15.141 4.811 24.658 1.00 73.13 H new -ATOM 0 HA ASN A 44 -14.337 3.176 26.788 1.00 73.52 H new -ATOM 0 HB2 ASN A 44 -16.064 5.690 26.633 1.00 73.34 H new -ATOM 0 HB3 ASN A 44 -15.570 4.950 28.161 1.00 73.34 H new -ATOM 0 HD21 ASN A 44 -13.168 7.618 26.620 1.00 73.16 H new -ATOM 0 HD22 ASN A 44 -14.890 7.513 26.473 1.00 73.16 H new -ATOM 325 N GLU A 45 -17.597 3.260 26.199 1.00 75.32 N -ATOM 326 CA GLU A 45 -18.829 2.529 26.456 1.00 77.67 C -ATOM 327 C GLU A 45 -18.624 1.046 26.164 1.00 78.48 C -ATOM 328 O GLU A 45 -19.036 0.188 26.943 1.00 79.27 O -ATOM 329 CB GLU A 45 -19.967 3.091 25.597 1.00 78.95 C -ATOM 330 CG GLU A 45 -20.521 4.413 26.117 1.00 81.45 C -ATOM 331 CD GLU A 45 -21.539 5.043 25.184 1.00 83.89 C -ATOM 332 OE1 GLU A 45 -22.391 4.301 24.642 1.00 84.33 O -ATOM 333 OE2 GLU A 45 -21.495 6.284 25.006 1.00 85.25 O -ATOM 0 H GLU A 45 -17.688 4.027 25.564 1.00 75.32 H new -ATOM 0 HA GLU A 45 -19.101 2.647 27.515 1.00 77.67 H new -ATOM 0 HB2 GLU A 45 -19.604 3.233 24.568 1.00 78.95 H new -ATOM 0 HB3 GLU A 45 -20.781 2.353 25.552 1.00 78.95 H new -ATOM 0 HG2 GLU A 45 -20.987 4.247 27.099 1.00 81.45 H new -ATOM 0 HG3 GLU A 45 -19.689 5.116 26.271 1.00 81.45 H new -ATOM 334 N VAL A 46 -17.977 0.748 25.041 1.00 79.59 N -ATOM 335 CA VAL A 46 -17.714 -0.633 24.647 1.00 79.94 C -ATOM 336 C VAL A 46 -16.698 -1.303 25.569 1.00 81.31 C -ATOM 337 O VAL A 46 -16.865 -2.465 25.947 1.00 81.57 O -ATOM 338 CB VAL A 46 -17.192 -0.705 23.188 1.00 79.59 C -ATOM 339 CG1 VAL A 46 -16.700 -2.107 22.872 1.00 78.45 C -ATOM 340 CG2 VAL A 46 -18.303 -0.317 22.224 1.00 79.86 C -ATOM 0 H VAL A 46 -17.631 1.432 24.399 1.00 79.59 H new -ATOM 0 HA VAL A 46 -18.671 -1.170 24.725 1.00 79.94 H new -ATOM 0 HB VAL A 46 -16.353 -0.003 23.076 1.00 79.59 H new -ATOM 0 HG11 VAL A 46 -16.333 -2.143 21.835 1.00 78.45 H new -ATOM 0 HG12 VAL A 46 -15.883 -2.373 23.559 1.00 78.45 H new -ATOM 0 HG13 VAL A 46 -17.527 -2.822 22.993 1.00 78.45 H new -ATOM 0 HG21 VAL A 46 -17.928 -0.370 21.191 1.00 79.86 H new -ATOM 0 HG22 VAL A 46 -19.150 -1.009 22.342 1.00 79.86 H new -ATOM 0 HG23 VAL A 46 -18.636 0.709 22.441 1.00 79.86 H new -ATOM 341 N THR A 47 -15.646 -0.572 25.930 1.00 82.19 N -ATOM 342 CA THR A 47 -14.608 -1.114 26.801 1.00 83.29 C -ATOM 343 C THR A 47 -15.154 -1.487 28.175 1.00 84.31 C -ATOM 344 O THR A 47 -14.834 -2.550 28.710 1.00 84.05 O -ATOM 345 CB THR A 47 -13.456 -0.116 26.998 1.00 83.21 C -ATOM 346 OG1 THR A 47 -12.934 0.278 25.724 1.00 83.36 O -ATOM 347 CG2 THR A 47 -12.344 -0.755 27.815 1.00 83.44 C -ATOM 0 H THR A 47 -15.494 0.373 25.640 1.00 82.19 H new -ATOM 0 HA THR A 47 -14.236 -2.018 26.297 1.00 83.29 H new -ATOM 0 HB THR A 47 -13.840 0.766 27.531 1.00 83.21 H new -ATOM 0 HG1 THR A 47 -13.646 0.749 25.203 1.00 83.36 H new -ATOM 0 HG21 THR A 47 -11.526 -0.032 27.950 1.00 83.44 H new -ATOM 0 HG22 THR A 47 -12.736 -1.052 28.799 1.00 83.44 H new -ATOM 0 HG23 THR A 47 -11.965 -1.643 27.288 1.00 83.44 H new -ATOM 348 N GLU A 48 -15.968 -0.613 28.755 1.00 85.61 N -ATOM 349 CA GLU A 48 -16.529 -0.910 30.059 1.00 87.54 C -ATOM 350 C GLU A 48 -17.391 -2.161 29.975 1.00 87.74 C -ATOM 351 O GLU A 48 -17.294 -3.042 30.833 1.00 87.86 O -ATOM 352 CB GLU A 48 -17.333 0.282 30.585 1.00 88.88 C -ATOM 353 CG GLU A 48 -16.475 1.288 31.346 1.00 91.34 C -ATOM 354 CD GLU A 48 -17.231 2.550 31.715 1.00 93.42 C -ATOM 355 OE1 GLU A 48 -18.408 2.444 32.122 1.00 94.26 O -ATOM 356 OE2 GLU A 48 -16.643 3.649 31.609 1.00 94.83 O -ATOM 0 H GLU A 48 -16.241 0.265 28.361 1.00 85.61 H new -ATOM 0 HA GLU A 48 -15.710 -1.097 30.769 1.00 87.54 H new -ATOM 0 HB2 GLU A 48 -17.822 0.790 29.740 1.00 88.88 H new -ATOM 0 HB3 GLU A 48 -18.132 -0.084 31.246 1.00 88.88 H new -ATOM 0 HG2 GLU A 48 -16.091 0.816 32.262 1.00 91.34 H new -ATOM 0 HG3 GLU A 48 -15.602 1.556 30.732 1.00 91.34 H new -ATOM 357 N PHE A 49 -18.217 -2.247 28.934 1.00 87.58 N -ATOM 358 CA PHE A 49 -19.076 -3.416 28.743 1.00 88.16 C -ATOM 359 C PHE A 49 -18.200 -4.663 28.784 1.00 88.65 C -ATOM 360 O PHE A 49 -18.549 -5.663 29.409 1.00 89.22 O -ATOM 361 CB PHE A 49 -19.805 -3.331 27.393 1.00 87.87 C -ATOM 362 CG PHE A 49 -20.699 -4.517 27.083 1.00 87.90 C -ATOM 363 CD1 PHE A 49 -21.413 -4.559 25.893 1.00 88.69 C -ATOM 364 CD2 PHE A 49 -20.826 -5.586 27.964 1.00 88.49 C -ATOM 365 CE1 PHE A 49 -22.238 -5.643 25.584 1.00 88.73 C -ATOM 366 CE2 PHE A 49 -21.648 -6.675 27.664 1.00 88.81 C -ATOM 367 CZ PHE A 49 -22.354 -6.701 26.471 1.00 88.74 C -ATOM 0 H PHE A 49 -18.308 -1.543 28.230 1.00 87.58 H new -ATOM 0 HA PHE A 49 -19.834 -3.456 29.539 1.00 88.16 H new -ATOM 0 HB2 PHE A 49 -20.414 -2.415 27.377 1.00 87.87 H new -ATOM 0 HB3 PHE A 49 -19.057 -3.233 26.593 1.00 87.87 H new -ATOM 0 HD1 PHE A 49 -21.328 -3.724 25.181 1.00 88.69 H new -ATOM 0 HD2 PHE A 49 -20.270 -5.574 28.913 1.00 88.49 H new -ATOM 0 HE1 PHE A 49 -22.796 -5.657 24.636 1.00 88.73 H new -ATOM 0 HE2 PHE A 49 -21.735 -7.511 28.374 1.00 88.81 H new -ATOM 0 HZ PHE A 49 -23.002 -7.556 26.230 1.00 88.74 H new -ATOM 368 N ALA A 50 -17.052 -4.597 28.123 1.00 89.03 N -ATOM 369 CA ALA A 50 -16.137 -5.727 28.092 1.00 89.94 C -ATOM 370 C ALA A 50 -15.717 -6.131 29.500 1.00 90.66 C -ATOM 371 O ALA A 50 -15.646 -7.320 29.817 1.00 90.25 O -ATOM 372 CB ALA A 50 -14.914 -5.376 27.265 1.00 90.42 C -ATOM 0 H ALA A 50 -16.741 -3.794 27.615 1.00 89.03 H new -ATOM 0 HA ALA A 50 -16.657 -6.581 27.632 1.00 89.94 H new -ATOM 0 HB1 ALA A 50 -14.226 -6.234 27.245 1.00 90.42 H new -ATOM 0 HB2 ALA A 50 -15.223 -5.131 26.238 1.00 90.42 H new -ATOM 0 HB3 ALA A 50 -14.405 -4.509 27.711 1.00 90.42 H new -ATOM 373 N LYS A 51 -15.439 -5.136 30.339 1.00 91.80 N -ATOM 374 CA LYS A 51 -15.022 -5.378 31.718 1.00 92.73 C -ATOM 375 C LYS A 51 -16.035 -6.211 32.514 1.00 93.60 C -ATOM 376 O LYS A 51 -15.657 -7.103 33.279 1.00 92.54 O -ATOM 377 CB LYS A 51 -14.772 -4.044 32.422 1.00 92.00 C -ATOM 378 CG LYS A 51 -13.574 -3.283 31.884 1.00 91.97 C -ATOM 379 CD LYS A 51 -13.433 -1.933 32.561 1.00 92.58 C -ATOM 380 CE LYS A 51 -12.256 -1.153 32.007 1.00 91.52 C -ATOM 381 NZ LYS A 51 -12.254 0.243 32.512 1.00 92.82 N -ATOM 0 H LYS A 51 -15.494 -4.169 30.091 1.00 91.80 H new -ATOM 0 HA LYS A 51 -14.093 -5.966 31.676 1.00 92.73 H new -ATOM 0 HB2 LYS A 51 -15.669 -3.415 32.324 1.00 92.00 H new -ATOM 0 HB3 LYS A 51 -14.625 -4.229 33.496 1.00 92.00 H new -ATOM 0 HG2 LYS A 51 -12.659 -3.873 32.042 1.00 91.97 H new -ATOM 0 HG3 LYS A 51 -13.682 -3.143 30.798 1.00 91.97 H new -ATOM 0 HD2 LYS A 51 -14.357 -1.353 32.422 1.00 92.58 H new -ATOM 0 HD3 LYS A 51 -13.303 -2.076 33.644 1.00 92.58 H new -ATOM 0 HE2 LYS A 51 -11.316 -1.650 32.290 1.00 91.52 H new -ATOM 0 HE3 LYS A 51 -12.299 -1.149 30.908 1.00 91.52 H new -ATOM 0 HZ1 LYS A 51 -11.470 0.734 32.133 1.00 92.82 H new -ATOM 0 HZ2 LYS A 51 -13.099 0.700 32.234 1.00 92.82 H new -ATOM 0 HZ3 LYS A 51 -12.192 0.237 33.510 1.00 92.82 H new -ATOM 382 N THR A 52 -17.320 -5.920 32.329 1.00 94.89 N -ATOM 383 CA THR A 52 -18.374 -6.648 33.026 1.00 96.20 C -ATOM 384 C THR A 52 -18.420 -8.101 32.548 1.00 97.37 C -ATOM 385 O THR A 52 -18.740 -9.010 33.318 1.00 98.07 O -ATOM 386 CB THR A 52 -19.770 -6.006 32.787 1.00 96.04 C -ATOM 387 OG1 THR A 52 -20.226 -6.321 31.467 1.00 96.41 O -ATOM 388 CG2 THR A 52 -19.699 -4.492 32.932 1.00 95.29 C -ATOM 0 H THR A 52 -17.648 -5.201 31.716 1.00 94.89 H new -ATOM 0 HA THR A 52 -18.141 -6.605 34.100 1.00 96.20 H new -ATOM 0 HB THR A 52 -20.467 -6.409 33.537 1.00 96.04 H new -ATOM 0 HG1 THR A 52 -19.511 -6.097 30.805 1.00 96.41 H new -ATOM 0 HG21 THR A 52 -20.696 -4.059 32.759 1.00 95.29 H new -ATOM 0 HG22 THR A 52 -19.360 -4.236 33.946 1.00 95.29 H new -ATOM 0 HG23 THR A 52 -18.991 -4.085 32.195 1.00 95.29 H new -ATOM 389 N CYS A 53 -18.092 -8.310 31.274 1.00 98.24 N -ATOM 390 CA CYS A 53 -18.101 -9.646 30.679 1.00 98.63 C -ATOM 391 C CYS A 53 -17.015 -10.556 31.230 1.00 98.61 C -ATOM 392 O CYS A 53 -17.256 -11.736 31.480 1.00 98.55 O -ATOM 393 CB CYS A 53 -17.942 -9.557 29.164 1.00 98.81 C -ATOM 394 SG CYS A 53 -19.350 -8.820 28.281 1.00100.06 S -ATOM 0 H CYS A 53 -17.821 -7.582 30.644 1.00 98.24 H new -ATOM 0 HA CYS A 53 -19.074 -10.086 30.943 1.00 98.63 H new -ATOM 0 HB2 CYS A 53 -17.040 -8.968 28.940 1.00 98.81 H new -ATOM 0 HB3 CYS A 53 -17.771 -10.569 28.769 1.00 98.81 H new -ATOM 395 N VAL A 54 -15.815 -10.014 31.395 1.00 98.95 N -ATOM 396 CA VAL A 54 -14.709 -10.798 31.923 1.00 99.81 C -ATOM 397 C VAL A 54 -15.201 -11.490 33.182 1.00100.19 C -ATOM 398 O VAL A 54 -15.047 -12.701 33.339 1.00100.22 O -ATOM 399 CB VAL A 54 -13.509 -9.907 32.292 1.00100.15 C -ATOM 400 CG1 VAL A 54 -12.367 -10.767 32.811 1.00100.22 C -ATOM 401 CG2 VAL A 54 -13.071 -9.095 31.082 1.00100.30 C -ATOM 0 H VAL A 54 -15.590 -9.064 31.178 1.00 98.95 H new -ATOM 0 HA VAL A 54 -14.379 -11.516 31.158 1.00 99.81 H new -ATOM 0 HB VAL A 54 -13.806 -9.207 33.087 1.00100.15 H new -ATOM 0 HG11 VAL A 54 -11.513 -10.125 33.073 1.00100.22 H new -ATOM 0 HG12 VAL A 54 -12.698 -11.318 33.704 1.00100.22 H new -ATOM 0 HG13 VAL A 54 -12.062 -11.482 32.032 1.00100.22 H new -ATOM 0 HG21 VAL A 54 -12.214 -8.462 31.355 1.00100.30 H new -ATOM 0 HG22 VAL A 54 -12.779 -9.776 30.269 1.00100.30 H new -ATOM 0 HG23 VAL A 54 -13.903 -8.459 30.746 1.00100.30 H new -ATOM 402 N ALA A 55 -15.808 -10.703 34.065 1.00100.42 N -ATOM 403 CA ALA A 55 -16.339 -11.206 35.324 1.00100.34 C -ATOM 404 C ALA A 55 -17.495 -12.159 35.067 1.00100.56 C -ATOM 405 O ALA A 55 -17.371 -13.368 35.262 1.00100.27 O -ATOM 406 CB ALA A 55 -16.805 -10.042 36.190 1.00100.01 C -ATOM 0 H ALA A 55 -15.942 -9.721 33.930 1.00100.42 H new -ATOM 0 HA ALA A 55 -15.544 -11.753 35.852 1.00100.34 H new -ATOM 0 HB1 ALA A 55 -17.205 -10.428 37.139 1.00100.01 H new -ATOM 0 HB2 ALA A 55 -15.956 -9.374 36.395 1.00100.01 H new -ATOM 0 HB3 ALA A 55 -17.591 -9.483 35.662 1.00100.01 H new -ATOM 407 N ASP A 56 -18.620 -11.602 34.627 1.00101.32 N -ATOM 408 CA ASP A 56 -19.817 -12.389 34.339 1.00102.36 C -ATOM 409 C ASP A 56 -19.899 -12.724 32.852 1.00102.68 C -ATOM 410 O ASP A 56 -20.522 -11.998 32.077 1.00102.65 O -ATOM 411 CB ASP A 56 -21.070 -11.613 34.761 1.00102.21 C -ATOM 0 H ASP A 56 -18.726 -10.621 34.464 1.00101.32 H new -ATOM 0 HA ASP A 56 -19.758 -13.328 34.910 1.00102.36 H new -ATOM 412 N GLU A 57 -19.279 -13.834 32.463 1.00102.88 N -ATOM 413 CA GLU A 57 -19.269 -14.248 31.069 1.00103.19 C -ATOM 414 C GLU A 57 -20.643 -14.696 30.581 1.00103.40 C -ATOM 415 O GLU A 57 -20.765 -15.674 29.844 1.00103.65 O -ATOM 416 CB GLU A 57 -18.239 -15.360 30.866 1.00103.38 C -ATOM 417 CG GLU A 57 -17.447 -15.215 29.582 1.00104.46 C -ATOM 418 CD GLU A 57 -16.166 -16.024 29.585 1.00104.91 C -ATOM 419 OE1 GLU A 57 -15.295 -15.767 30.445 1.00105.52 O -ATOM 420 OE2 GLU A 57 -16.029 -16.915 28.722 1.00105.46 O -ATOM 0 H GLU A 57 -18.788 -14.448 33.082 1.00102.88 H new -ATOM 0 HA GLU A 57 -18.990 -13.371 30.466 1.00103.19 H new -ATOM 0 HB2 GLU A 57 -17.544 -15.367 31.719 1.00103.38 H new -ATOM 0 HB3 GLU A 57 -18.754 -16.332 30.863 1.00103.38 H new -ATOM 0 HG2 GLU A 57 -18.072 -15.531 28.734 1.00104.46 H new -ATOM 0 HG3 GLU A 57 -17.204 -14.154 29.425 1.00104.46 H new -ATOM 421 N SER A 58 -21.674 -13.967 30.999 1.00103.35 N -ATOM 422 CA SER A 58 -23.050 -14.250 30.605 1.00103.10 C -ATOM 423 C SER A 58 -23.959 -13.114 31.071 1.00103.05 C -ATOM 424 O SER A 58 -25.168 -13.289 31.215 1.00103.00 O -ATOM 425 CB SER A 58 -23.520 -15.577 31.208 1.00102.74 C -ATOM 426 OG SER A 58 -24.828 -15.895 30.764 1.00102.42 O -ATOM 0 H SER A 58 -21.581 -13.179 31.608 1.00103.35 H new -ATOM 0 HA SER A 58 -23.097 -14.330 29.509 1.00103.10 H new -ATOM 0 HB2 SER A 58 -22.825 -16.381 30.924 1.00102.74 H new -ATOM 0 HB3 SER A 58 -23.506 -15.512 32.306 1.00102.74 H new -ATOM 0 HG SER A 58 -25.399 -15.074 30.791 1.00102.42 H new -ATOM 427 N ALA A 59 -23.360 -11.948 31.296 1.00103.03 N -ATOM 428 CA ALA A 59 -24.086 -10.763 31.746 1.00103.50 C -ATOM 429 C ALA A 59 -25.149 -10.296 30.750 1.00103.54 C -ATOM 430 O ALA A 59 -26.178 -10.949 30.573 1.00103.68 O -ATOM 431 CB ALA A 59 -23.097 -9.623 32.030 1.00103.36 C -ATOM 0 H ALA A 59 -22.378 -11.800 31.174 1.00103.03 H new -ATOM 0 HA ALA A 59 -24.617 -11.044 32.667 1.00103.50 H new -ATOM 0 HB1 ALA A 59 -23.649 -8.734 32.368 1.00103.36 H new -ATOM 0 HB2 ALA A 59 -22.391 -9.936 32.814 1.00103.36 H new -ATOM 0 HB3 ALA A 59 -22.541 -9.382 31.112 1.00103.36 H new -ATOM 432 N GLU A 60 -24.891 -9.163 30.103 1.00103.83 N -ATOM 433 CA GLU A 60 -25.824 -8.592 29.136 1.00103.99 C -ATOM 434 C GLU A 60 -25.895 -9.382 27.836 1.00103.83 C -ATOM 435 O GLU A 60 -26.784 -10.213 27.650 1.00104.26 O -ATOM 436 CB GLU A 60 -25.439 -7.142 28.828 1.00104.16 C -ATOM 0 H GLU A 60 -24.055 -8.630 30.230 1.00103.83 H new -ATOM 0 HA GLU A 60 -26.821 -8.636 29.600 1.00103.99 H new -ATOM 437 N ASN A 61 -24.956 -9.109 26.936 1.00103.45 N -ATOM 438 CA ASN A 61 -24.916 -9.783 25.646 1.00102.66 C -ATOM 439 C ASN A 61 -23.499 -10.240 25.340 1.00101.89 C -ATOM 440 O ASN A 61 -23.068 -10.225 24.189 1.00102.13 O -ATOM 441 CB ASN A 61 -25.400 -8.835 24.547 1.00103.09 C -ATOM 442 CG ASN A 61 -26.733 -8.188 24.880 1.00104.08 C -ATOM 443 OD1 ASN A 61 -26.827 -7.370 25.796 1.00104.66 O -ATOM 444 ND2 ASN A 61 -27.774 -8.556 24.140 1.00104.53 N -ATOM 0 H ASN A 61 -24.227 -8.438 27.075 1.00103.45 H new -ATOM 0 HA ASN A 61 -25.577 -10.661 25.684 1.00102.66 H new -ATOM 0 HB2 ASN A 61 -24.646 -8.051 24.386 1.00103.09 H new -ATOM 0 HB3 ASN A 61 -25.492 -9.391 23.602 1.00103.09 H new -ATOM 0 HD21 ASN A 61 -28.677 -8.165 24.318 1.00104.53 H new -ATOM 0 HD22 ASN A 61 -27.654 -9.224 23.405 1.00104.53 H new -ATOM 445 N CYS A 62 -22.782 -10.648 26.381 1.00100.62 N -ATOM 446 CA CYS A 62 -21.407 -11.110 26.240 1.00 99.64 C -ATOM 447 C CYS A 62 -21.315 -12.374 25.388 1.00 99.03 C -ATOM 448 O CYS A 62 -20.226 -12.841 25.059 1.00 98.80 O -ATOM 449 CB CYS A 62 -20.809 -11.386 27.617 1.00 99.31 C -ATOM 450 SG CYS A 62 -20.911 -10.003 28.797 1.00 98.02 S -ATOM 0 H CYS A 62 -23.127 -10.667 27.319 1.00100.62 H new -ATOM 0 HA CYS A 62 -20.842 -10.314 25.733 1.00 99.64 H new -ATOM 0 HB2 CYS A 62 -21.320 -12.257 28.053 1.00 99.31 H new -ATOM 0 HB3 CYS A 62 -19.752 -11.662 27.491 1.00 99.31 H new -ATOM 451 N ASP A 63 -22.468 -12.925 25.036 1.00 98.42 N -ATOM 452 CA ASP A 63 -22.525 -14.133 24.224 1.00 97.97 C -ATOM 453 C ASP A 63 -22.370 -13.805 22.743 1.00 97.48 C -ATOM 454 O ASP A 63 -21.896 -14.630 21.962 1.00 97.99 O -ATOM 455 CB ASP A 63 -23.863 -14.837 24.448 1.00 98.23 C -ATOM 456 CG ASP A 63 -25.046 -13.883 24.338 1.00 98.60 C -ATOM 457 OD1 ASP A 63 -25.179 -12.994 25.208 1.00 97.83 O -ATOM 458 OD2 ASP A 63 -25.838 -14.015 23.379 1.00 99.13 O -ATOM 0 H ASP A 63 -23.362 -12.561 25.296 1.00 98.42 H new -ATOM 0 HA ASP A 63 -21.697 -14.791 24.525 1.00 97.97 H new -ATOM 0 HB2 ASP A 63 -23.977 -15.645 23.710 1.00 98.23 H new -ATOM 0 HB3 ASP A 63 -23.865 -15.307 25.443 1.00 98.23 H new -ATOM 459 N LYS A 64 -22.768 -12.591 22.371 1.00 96.22 N -ATOM 460 CA LYS A 64 -22.716 -12.125 20.985 1.00 94.70 C -ATOM 461 C LYS A 64 -21.342 -12.046 20.337 1.00 93.79 C -ATOM 462 O LYS A 64 -20.310 -12.112 21.007 1.00 94.17 O -ATOM 463 CB LYS A 64 -23.370 -10.752 20.875 1.00 94.07 C -ATOM 464 CG LYS A 64 -24.850 -10.740 21.170 1.00 93.41 C -ATOM 465 CD LYS A 64 -25.370 -9.321 21.130 1.00 92.34 C -ATOM 466 CE LYS A 64 -26.862 -9.274 21.378 1.00 92.09 C -ATOM 467 NZ LYS A 64 -27.349 -7.868 21.435 1.00 92.14 N -ATOM 0 H LYS A 64 -23.130 -11.913 23.011 1.00 96.22 H new -ATOM 0 HA LYS A 64 -23.257 -12.907 20.431 1.00 94.70 H new -ATOM 0 HB2 LYS A 64 -22.865 -10.063 21.568 1.00 94.07 H new -ATOM 0 HB3 LYS A 64 -23.208 -10.363 19.859 1.00 94.07 H new -ATOM 0 HG2 LYS A 64 -25.385 -11.357 20.434 1.00 93.41 H new -ATOM 0 HG3 LYS A 64 -25.040 -11.182 22.159 1.00 93.41 H new -ATOM 0 HD2 LYS A 64 -24.851 -8.716 21.888 1.00 92.34 H new -ATOM 0 HD3 LYS A 64 -25.144 -8.873 20.151 1.00 92.34 H new -ATOM 0 HE2 LYS A 64 -27.388 -9.816 20.578 1.00 92.09 H new -ATOM 0 HE3 LYS A 64 -27.097 -9.786 22.323 1.00 92.09 H new -ATOM 0 HZ1 LYS A 64 -28.314 -7.859 21.696 1.00 92.14 H new -ATOM 0 HZ2 LYS A 64 -26.817 -7.358 22.111 1.00 92.14 H new -ATOM 0 HZ3 LYS A 64 -27.243 -7.441 20.537 1.00 92.14 H new -ATOM 468 N SER A 65 -21.355 -11.888 19.015 1.00 92.61 N -ATOM 469 CA SER A 65 -20.136 -11.781 18.224 1.00 91.63 C -ATOM 470 C SER A 65 -19.696 -10.325 18.191 1.00 91.26 C -ATOM 471 O SER A 65 -20.512 -9.412 18.354 1.00 90.62 O -ATOM 472 CB SER A 65 -20.381 -12.262 16.795 1.00 91.15 C -ATOM 473 OG SER A 65 -21.250 -11.378 16.108 1.00 90.05 O -ATOM 0 H SER A 65 -22.195 -11.832 18.475 1.00 92.61 H new -ATOM 0 HA SER A 65 -19.356 -12.408 18.681 1.00 91.63 H new -ATOM 0 HB2 SER A 65 -19.424 -12.334 16.258 1.00 91.15 H new -ATOM 0 HB3 SER A 65 -20.816 -13.272 16.813 1.00 91.15 H new -ATOM 0 HG SER A 65 -21.395 -11.710 15.176 1.00 90.05 H new -ATOM 474 N LEU A 66 -18.404 -10.112 17.972 1.00 90.82 N -ATOM 475 CA LEU A 66 -17.856 -8.767 17.923 1.00 90.87 C -ATOM 476 C LEU A 66 -18.619 -7.879 16.937 1.00 91.80 C -ATOM 477 O LEU A 66 -19.020 -6.762 17.276 1.00 92.05 O -ATOM 478 CB LEU A 66 -16.375 -8.837 17.553 1.00 89.35 C -ATOM 479 CG LEU A 66 -15.589 -9.703 18.537 1.00 88.69 C -ATOM 480 CD1 LEU A 66 -14.156 -9.860 18.081 1.00 89.16 C -ATOM 481 CD2 LEU A 66 -15.649 -9.070 19.910 1.00 88.07 C -ATOM 0 H LEU A 66 -17.733 -10.839 17.829 1.00 90.82 H new -ATOM 0 HA LEU A 66 -17.965 -8.311 18.918 1.00 90.87 H new -ATOM 0 HB2 LEU A 66 -16.269 -9.246 16.537 1.00 89.35 H new -ATOM 0 HB3 LEU A 66 -15.952 -7.822 17.537 1.00 89.35 H new -ATOM 0 HG LEU A 66 -16.038 -10.706 18.580 1.00 88.69 H new -ATOM 0 HD11 LEU A 66 -13.608 -10.485 18.801 1.00 89.16 H new -ATOM 0 HD12 LEU A 66 -14.136 -10.339 17.091 1.00 89.16 H new -ATOM 0 HD13 LEU A 66 -13.680 -8.870 18.019 1.00 89.16 H new -ATOM 0 HD21 LEU A 66 -15.085 -9.688 20.624 1.00 88.07 H new -ATOM 0 HD22 LEU A 66 -15.208 -8.063 19.870 1.00 88.07 H new -ATOM 0 HD23 LEU A 66 -16.697 -8.998 20.236 1.00 88.07 H new -ATOM 482 N HIS A 67 -18.841 -8.378 15.725 1.00 91.97 N -ATOM 483 CA HIS A 67 -19.556 -7.599 14.722 1.00 92.52 C -ATOM 484 C HIS A 67 -20.898 -7.062 15.202 1.00 92.55 C -ATOM 485 O HIS A 67 -21.187 -5.873 15.040 1.00 92.84 O -ATOM 486 CB HIS A 67 -19.745 -8.422 13.449 1.00 92.94 C -ATOM 487 CG HIS A 67 -18.472 -8.648 12.698 1.00 93.37 C -ATOM 488 ND1 HIS A 67 -17.595 -7.625 12.409 1.00 93.89 N -ATOM 489 CD2 HIS A 67 -17.926 -9.771 12.177 1.00 93.89 C -ATOM 490 CE1 HIS A 67 -16.562 -8.107 11.742 1.00 93.41 C -ATOM 491 NE2 HIS A 67 -16.738 -9.408 11.587 1.00 94.13 N -ATOM 0 H HIS A 67 -18.547 -9.285 15.423 1.00 91.97 H new -ATOM 0 HA HIS A 67 -18.929 -6.720 14.515 1.00 92.52 H new -ATOM 0 HB2 HIS A 67 -20.186 -9.395 13.712 1.00 92.94 H new -ATOM 0 HB3 HIS A 67 -20.464 -7.910 12.793 1.00 92.94 H new -ATOM 0 HD2 HIS A 67 -18.352 -10.784 12.218 1.00 93.89 H new -ATOM 0 HE1 HIS A 67 -15.702 -7.525 11.378 1.00 93.41 H new -ATOM 0 HE2 HIS A 67 -16.109 -10.028 11.117 1.00 94.13 H new -ATOM 492 N THR A 68 -21.716 -7.927 15.796 1.00 92.15 N -ATOM 493 CA THR A 68 -23.022 -7.504 16.295 1.00 91.01 C -ATOM 494 C THR A 68 -22.850 -6.300 17.215 1.00 89.96 C -ATOM 495 O THR A 68 -23.463 -5.252 17.011 1.00 89.21 O -ATOM 496 CB THR A 68 -23.715 -8.622 17.100 1.00 91.32 C -ATOM 497 OG1 THR A 68 -23.607 -9.867 16.397 1.00 90.61 O -ATOM 498 CG2 THR A 68 -25.189 -8.283 17.301 1.00 91.19 C -ATOM 0 H THR A 68 -21.506 -8.894 15.940 1.00 92.15 H new -ATOM 0 HA THR A 68 -23.643 -7.253 15.422 1.00 91.01 H new -ATOM 0 HB THR A 68 -23.224 -8.710 18.080 1.00 91.32 H new -ATOM 0 HG1 THR A 68 -22.695 -10.251 16.537 1.00 90.61 H new -ATOM 0 HG21 THR A 68 -25.675 -9.085 17.876 1.00 91.19 H new -ATOM 0 HG22 THR A 68 -25.276 -7.334 17.851 1.00 91.19 H new -ATOM 0 HG23 THR A 68 -25.680 -8.185 16.322 1.00 91.19 H new -ATOM 499 N LEU A 69 -21.998 -6.460 18.223 1.00 89.05 N -ATOM 500 CA LEU A 69 -21.738 -5.404 19.190 1.00 89.19 C -ATOM 501 C LEU A 69 -21.205 -4.142 18.530 1.00 89.41 C -ATOM 502 O LEU A 69 -21.788 -3.066 18.673 1.00 89.70 O -ATOM 503 CB LEU A 69 -20.733 -5.883 20.238 1.00 89.24 C -ATOM 504 CG LEU A 69 -21.063 -7.181 20.981 1.00 89.16 C -ATOM 505 CD1 LEU A 69 -19.929 -7.509 21.920 1.00 88.49 C -ATOM 506 CD2 LEU A 69 -22.365 -7.039 21.753 1.00 88.92 C -ATOM 0 H LEU A 69 -21.484 -7.302 18.387 1.00 89.05 H new -ATOM 0 HA LEU A 69 -22.698 -5.162 19.668 1.00 89.19 H new -ATOM 0 HB2 LEU A 69 -19.759 -6.011 19.743 1.00 89.24 H new -ATOM 0 HB3 LEU A 69 -20.612 -5.084 20.984 1.00 89.24 H new -ATOM 0 HG LEU A 69 -21.188 -7.997 20.254 1.00 89.16 H new -ATOM 0 HD11 LEU A 69 -20.156 -8.441 22.459 1.00 88.49 H new -ATOM 0 HD12 LEU A 69 -19.001 -7.637 21.344 1.00 88.49 H new -ATOM 0 HD13 LEU A 69 -19.802 -6.689 22.643 1.00 88.49 H new -ATOM 0 HD21 LEU A 69 -22.584 -7.980 22.279 1.00 88.92 H new -ATOM 0 HD22 LEU A 69 -22.271 -6.224 22.485 1.00 88.92 H new -ATOM 0 HD23 LEU A 69 -23.183 -6.811 21.054 1.00 88.92 H new -ATOM 507 N PHE A 70 -20.092 -4.278 17.814 1.00 89.61 N -ATOM 508 CA PHE A 70 -19.473 -3.140 17.144 1.00 89.61 C -ATOM 509 C PHE A 70 -20.454 -2.439 16.220 1.00 89.72 C -ATOM 510 O PHE A 70 -20.517 -1.208 16.178 1.00 88.65 O -ATOM 511 CB PHE A 70 -18.241 -3.584 16.349 1.00 89.56 C -ATOM 512 CG PHE A 70 -17.056 -3.924 17.207 1.00 89.85 C -ATOM 513 CD1 PHE A 70 -16.806 -5.232 17.591 1.00 90.55 C -ATOM 514 CD2 PHE A 70 -16.205 -2.930 17.655 1.00 90.39 C -ATOM 515 CE1 PHE A 70 -15.725 -5.544 18.409 1.00 90.16 C -ATOM 516 CE2 PHE A 70 -15.123 -3.229 18.472 1.00 91.09 C -ATOM 517 CZ PHE A 70 -14.884 -4.540 18.851 1.00 90.23 C -ATOM 0 H PHE A 70 -19.612 -5.146 17.686 1.00 89.61 H new -ATOM 0 HA PHE A 70 -19.162 -2.429 17.924 1.00 89.61 H new -ATOM 0 HB2 PHE A 70 -18.505 -4.462 15.741 1.00 89.56 H new -ATOM 0 HB3 PHE A 70 -17.958 -2.782 15.651 1.00 89.56 H new -ATOM 0 HD1 PHE A 70 -17.472 -6.035 17.244 1.00 90.55 H new -ATOM 0 HD2 PHE A 70 -16.388 -1.886 17.359 1.00 90.39 H new -ATOM 0 HE1 PHE A 70 -15.540 -6.588 18.703 1.00 90.16 H new -ATOM 0 HE2 PHE A 70 -14.456 -2.426 18.818 1.00 91.09 H new -ATOM 0 HZ PHE A 70 -14.029 -4.781 19.500 1.00 90.23 H new -ATOM 518 N GLY A 71 -21.227 -3.234 15.487 1.00 90.14 N -ATOM 519 CA GLY A 71 -22.199 -2.676 14.567 1.00 90.57 C -ATOM 520 C GLY A 71 -23.295 -1.887 15.253 1.00 90.49 C -ATOM 521 O GLY A 71 -23.649 -0.790 14.817 1.00 90.62 O -ATOM 0 H GLY A 71 -21.198 -4.233 15.514 1.00 90.14 H new -ATOM 0 HA2 GLY A 71 -21.681 -2.022 13.850 1.00 90.57 H new -ATOM 0 HA3 GLY A 71 -22.654 -3.492 13.987 1.00 90.57 H new -ATOM 522 N ASP A 72 -23.836 -2.441 16.331 1.00 90.30 N -ATOM 523 CA ASP A 72 -24.898 -1.767 17.056 1.00 90.21 C -ATOM 524 C ASP A 72 -24.417 -0.466 17.698 1.00 89.59 C -ATOM 525 O ASP A 72 -25.186 0.490 17.805 1.00 88.91 O -ATOM 526 CB ASP A 72 -25.488 -2.712 18.106 1.00 91.09 C -ATOM 527 CG ASP A 72 -26.133 -3.940 17.480 1.00 92.86 C -ATOM 528 OD1 ASP A 72 -26.999 -3.765 16.595 1.00 94.33 O -ATOM 529 OD2 ASP A 72 -25.782 -5.077 17.865 1.00 93.32 O -ATOM 0 H ASP A 72 -23.565 -3.326 16.709 1.00 90.30 H new -ATOM 0 HA ASP A 72 -25.683 -1.493 16.336 1.00 90.21 H new -ATOM 0 HB2 ASP A 72 -24.694 -3.030 18.797 1.00 91.09 H new -ATOM 0 HB3 ASP A 72 -26.237 -2.171 18.703 1.00 91.09 H new -ATOM 530 N LYS A 73 -23.147 -0.419 18.099 1.00 89.07 N -ATOM 531 CA LYS A 73 -22.585 0.778 18.732 1.00 88.96 C -ATOM 532 C LYS A 73 -22.337 1.910 17.734 1.00 89.17 C -ATOM 533 O LYS A 73 -22.395 3.088 18.088 1.00 89.06 O -ATOM 534 CB LYS A 73 -21.279 0.440 19.466 1.00 87.90 C -ATOM 535 CG LYS A 73 -21.455 -0.464 20.681 1.00 87.53 C -ATOM 0 H LYS A 73 -22.502 -1.176 18.000 1.00 89.07 H new -ATOM 0 HA LYS A 73 -23.335 1.131 19.455 1.00 88.96 H new -ATOM 0 HB2 LYS A 73 -20.591 -0.046 18.759 1.00 87.90 H new -ATOM 0 HB3 LYS A 73 -20.801 1.377 19.788 1.00 87.90 H new -ATOM 536 N LEU A 74 -22.057 1.551 16.486 1.00 89.50 N -ATOM 537 CA LEU A 74 -21.811 2.548 15.450 1.00 89.89 C -ATOM 538 C LEU A 74 -23.143 3.042 14.905 1.00 91.17 C -ATOM 539 O LEU A 74 -23.268 4.184 14.462 1.00 91.27 O -ATOM 540 CB LEU A 74 -20.980 1.949 14.314 1.00 88.20 C -ATOM 541 CG LEU A 74 -19.535 1.572 14.636 1.00 86.75 C -ATOM 542 CD1 LEU A 74 -18.946 0.700 13.542 1.00 86.04 C -ATOM 543 CD2 LEU A 74 -18.740 2.841 14.810 1.00 85.31 C -ATOM 0 H LEU A 74 -21.996 0.603 16.174 1.00 89.50 H new -ATOM 0 HA LEU A 74 -21.251 3.388 15.887 1.00 89.89 H new -ATOM 0 HB2 LEU A 74 -21.496 1.048 13.952 1.00 88.20 H new -ATOM 0 HB3 LEU A 74 -20.968 2.669 13.483 1.00 88.20 H new -ATOM 0 HG LEU A 74 -19.500 0.986 15.566 1.00 86.75 H new -ATOM 0 HD11 LEU A 74 -17.907 0.443 13.797 1.00 86.04 H new -ATOM 0 HD12 LEU A 74 -19.539 -0.222 13.448 1.00 86.04 H new -ATOM 0 HD13 LEU A 74 -18.964 1.246 12.587 1.00 86.04 H new -ATOM 0 HD21 LEU A 74 -17.695 2.590 15.043 1.00 85.31 H new -ATOM 0 HD22 LEU A 74 -18.777 3.428 13.881 1.00 85.31 H new -ATOM 0 HD23 LEU A 74 -19.167 3.432 15.634 1.00 85.31 H new -ATOM 544 N CYS A 75 -24.136 2.164 14.938 1.00 92.64 N -ATOM 545 CA CYS A 75 -25.479 2.483 14.468 1.00 94.67 C -ATOM 546 C CYS A 75 -26.244 3.454 15.364 1.00 95.40 C -ATOM 547 O CYS A 75 -27.406 3.783 15.113 1.00 96.10 O -ATOM 548 CB CYS A 75 -26.263 1.188 14.322 1.00 95.67 C -ATOM 549 SG CYS A 75 -25.693 0.266 12.870 1.00 98.31 S -ATOM 0 H CYS A 75 -24.037 1.231 15.283 1.00 92.64 H new -ATOM 0 HA CYS A 75 -25.366 2.998 13.503 1.00 94.67 H new -ATOM 0 HB2 CYS A 75 -26.141 0.574 15.226 1.00 95.67 H new -ATOM 0 HB3 CYS A 75 -27.336 1.410 14.226 1.00 95.67 H new -ATOM 550 N THR A 76 -25.597 3.906 16.425 1.00 95.58 N -ATOM 551 CA THR A 76 -26.254 4.831 17.332 1.00 95.85 C -ATOM 552 C THR A 76 -25.732 6.217 17.031 1.00 96.22 C -ATOM 553 O THR A 76 -25.962 7.143 17.800 1.00 96.64 O -ATOM 554 CB THR A 76 -25.930 4.515 18.796 1.00 95.81 C -ATOM 555 OG1 THR A 76 -24.561 4.849 19.054 1.00 95.86 O -ATOM 556 CG2 THR A 76 -26.119 3.041 19.069 1.00 95.63 C -ATOM 0 H THR A 76 -24.659 3.660 16.671 1.00 95.58 H new -ATOM 0 HA THR A 76 -27.342 4.751 17.190 1.00 95.85 H new -ATOM 0 HB THR A 76 -26.603 5.098 19.442 1.00 95.81 H new -ATOM 0 HG1 THR A 76 -23.966 4.157 18.646 1.00 95.86 H new -ATOM 0 HG21 THR A 76 -25.883 2.829 20.122 1.00 95.63 H new -ATOM 0 HG22 THR A 76 -27.163 2.760 18.864 1.00 95.63 H new -ATOM 0 HG23 THR A 76 -25.449 2.458 18.420 1.00 95.63 H new -ATOM 557 N VAL A 77 -25.019 6.357 15.915 1.00 96.38 N -ATOM 558 CA VAL A 77 -24.464 7.657 15.538 1.00 96.46 C -ATOM 559 C VAL A 77 -24.336 7.905 14.033 1.00 96.75 C -ATOM 560 O VAL A 77 -23.709 8.881 13.614 1.00 96.43 O -ATOM 561 CB VAL A 77 -23.068 7.870 16.146 1.00 95.98 C -ATOM 562 CG1 VAL A 77 -23.127 7.869 17.668 1.00 95.87 C -ATOM 563 CG2 VAL A 77 -22.146 6.802 15.639 1.00 96.28 C -ATOM 0 H VAL A 77 -24.818 5.614 15.277 1.00 96.38 H new -ATOM 0 HA VAL A 77 -25.203 8.367 15.937 1.00 96.46 H new -ATOM 0 HB VAL A 77 -22.685 8.854 15.839 1.00 95.98 H new -ATOM 0 HG11 VAL A 77 -22.117 8.023 18.075 1.00 95.87 H new -ATOM 0 HG12 VAL A 77 -23.787 8.680 18.010 1.00 95.87 H new -ATOM 0 HG13 VAL A 77 -23.520 6.904 18.020 1.00 95.87 H new -ATOM 0 HG21 VAL A 77 -21.144 6.947 16.069 1.00 96.28 H new -ATOM 0 HG22 VAL A 77 -22.531 5.814 15.933 1.00 96.28 H new -ATOM 0 HG23 VAL A 77 -22.085 6.860 14.542 1.00 96.28 H new -ATOM 564 N ALA A 78 -24.924 7.026 13.226 1.00 97.03 N -ATOM 565 CA ALA A 78 -24.862 7.158 11.770 1.00 96.78 C -ATOM 566 C ALA A 78 -26.173 7.706 11.200 1.00 96.40 C -ATOM 567 O ALA A 78 -27.261 7.195 11.491 1.00 96.66 O -ATOM 568 CB ALA A 78 -24.537 5.806 11.140 1.00 96.31 C -ATOM 0 H ALA A 78 -25.438 6.231 13.547 1.00 97.03 H new -ATOM 0 HA ALA A 78 -24.065 7.876 11.526 1.00 96.78 H new -ATOM 0 HB1 ALA A 78 -24.492 5.912 10.046 1.00 96.31 H new -ATOM 0 HB2 ALA A 78 -23.565 5.451 11.514 1.00 96.31 H new -ATOM 0 HB3 ALA A 78 -25.319 5.080 11.406 1.00 96.31 H new -ATOM 569 N ALA A 88 -27.135 4.946 7.045 1.00106.33 N -ATOM 570 CA ALA A 88 -28.364 4.476 7.682 1.00106.19 C -ATOM 571 C ALA A 88 -28.824 3.142 7.101 1.00105.69 C -ATOM 572 O ALA A 88 -29.136 2.202 7.838 1.00105.67 O -ATOM 573 CB ALA A 88 -29.462 5.516 7.521 1.00106.51 C -ATOM 0 HA ALA A 88 -28.152 4.324 8.751 1.00106.19 H new -ATOM 0 HB1 ALA A 88 -30.383 5.155 8.003 1.00106.51 H new -ATOM 0 HB2 ALA A 88 -29.147 6.458 7.993 1.00106.51 H new -ATOM 0 HB3 ALA A 88 -29.651 5.687 6.451 1.00106.51 H new -ATOM 574 N ASP A 89 -28.880 3.071 5.774 1.00105.04 N -ATOM 575 CA ASP A 89 -29.295 1.848 5.098 1.00103.87 C -ATOM 576 C ASP A 89 -28.465 0.666 5.598 1.00103.16 C -ATOM 577 O ASP A 89 -28.986 -0.437 5.770 1.00103.06 O -ATOM 578 CB ASP A 89 -29.181 2.009 3.565 1.00103.59 C -ATOM 579 CG ASP A 89 -27.773 2.374 3.098 1.00103.30 C -ATOM 580 OD1 ASP A 89 -27.171 3.312 3.662 1.00103.59 O -ATOM 581 OD2 ASP A 89 -27.269 1.736 2.148 1.00102.27 O -ATOM 0 H ASP A 89 -28.649 3.827 5.161 1.00105.04 H new -ATOM 0 HA ASP A 89 -30.351 1.649 5.333 1.00103.87 H new -ATOM 0 HB2 ASP A 89 -29.488 1.070 3.081 1.00103.59 H new -ATOM 0 HB3 ASP A 89 -29.883 2.787 3.232 1.00103.59 H new -ATOM 582 N CYS A 90 -27.179 0.914 5.838 1.00102.39 N -ATOM 583 CA CYS A 90 -26.269 -0.107 6.346 1.00101.67 C -ATOM 584 C CYS A 90 -26.813 -0.700 7.653 1.00102.39 C -ATOM 585 O CYS A 90 -26.883 -1.928 7.802 1.00102.88 O -ATOM 586 CB CYS A 90 -24.872 0.489 6.577 1.00 99.65 C -ATOM 587 SG CYS A 90 -23.731 0.399 5.154 1.00 97.14 S -ATOM 0 H CYS A 90 -26.750 1.805 5.689 1.00102.39 H new -ATOM 0 HA CYS A 90 -26.190 -0.910 5.598 1.00101.67 H new -ATOM 0 HB2 CYS A 90 -24.986 1.544 6.866 1.00 99.65 H new -ATOM 0 HB3 CYS A 90 -24.408 -0.029 7.429 1.00 99.65 H new -ATOM 588 N CYS A 91 -27.215 0.188 8.570 1.00102.92 N -ATOM 589 CA CYS A 91 -27.747 -0.184 9.880 1.00103.43 C -ATOM 590 C CYS A 91 -29.113 -0.821 9.817 1.00104.78 C -ATOM 591 O CYS A 91 -29.554 -1.433 10.782 1.00105.38 O -ATOM 592 CB CYS A 91 -27.788 1.026 10.825 1.00102.00 C -ATOM 593 SG CYS A 91 -26.123 1.533 11.343 1.00100.06 S -ATOM 0 H CYS A 91 -27.179 1.176 8.421 1.00102.92 H new -ATOM 0 HA CYS A 91 -27.053 -0.941 10.274 1.00103.43 H new -ATOM 0 HB2 CYS A 91 -28.288 1.867 10.323 1.00102.00 H new -ATOM 0 HB3 CYS A 91 -28.389 0.778 11.712 1.00102.00 H new -ATOM 594 N ALA A 92 -29.784 -0.689 8.681 1.00105.72 N -ATOM 595 CA ALA A 92 -31.100 -1.289 8.520 1.00106.40 C -ATOM 596 C ALA A 92 -30.946 -2.805 8.369 1.00107.22 C -ATOM 597 O ALA A 92 -31.768 -3.587 8.860 1.00107.44 O -ATOM 598 CB ALA A 92 -31.792 -0.698 7.304 1.00106.15 C -ATOM 0 H ALA A 92 -29.450 -0.188 7.882 1.00105.72 H new -ATOM 0 HA ALA A 92 -31.717 -1.077 9.406 1.00106.40 H new -ATOM 0 HB1 ALA A 92 -32.786 -1.156 7.188 1.00106.15 H new -ATOM 0 HB2 ALA A 92 -31.902 0.388 7.436 1.00106.15 H new -ATOM 0 HB3 ALA A 92 -31.190 -0.898 6.405 1.00106.15 H new -ATOM 599 N LYS A 93 -29.873 -3.220 7.703 1.00107.45 N -ATOM 600 CA LYS A 93 -29.612 -4.639 7.505 1.00108.01 C -ATOM 601 C LYS A 93 -29.216 -5.304 8.817 1.00108.40 C -ATOM 602 O LYS A 93 -29.228 -4.680 9.887 1.00108.34 O -ATOM 603 CB LYS A 93 -28.504 -4.834 6.470 1.00107.75 C -ATOM 0 H LYS A 93 -29.189 -2.610 7.302 1.00107.45 H new -ATOM 0 HA LYS A 93 -30.536 -5.110 7.138 1.00108.01 H new -ATOM 604 N GLN A 94 -28.856 -6.577 8.723 1.00108.91 N -ATOM 605 CA GLN A 94 -28.482 -7.349 9.896 1.00108.93 C -ATOM 606 C GLN A 94 -27.128 -8.042 9.784 1.00109.01 C -ATOM 607 O GLN A 94 -26.456 -7.980 8.754 1.00108.89 O -ATOM 608 CB GLN A 94 -29.551 -8.396 10.194 1.00108.76 C -ATOM 609 CG GLN A 94 -30.847 -7.810 10.743 1.00108.92 C -ATOM 0 H GLN A 94 -28.816 -7.085 7.863 1.00108.91 H new -ATOM 0 HA GLN A 94 -28.398 -6.620 10.716 1.00108.93 H new -ATOM 0 HB2 GLN A 94 -29.773 -8.953 9.272 1.00108.76 H new -ATOM 0 HB3 GLN A 94 -29.150 -9.120 10.919 1.00108.76 H new -ATOM 610 N GLU A 95 -26.755 -8.708 10.871 1.00109.55 N -ATOM 611 CA GLU A 95 -25.503 -9.442 11.009 1.00109.83 C -ATOM 612 C GLU A 95 -24.480 -9.435 9.853 1.00109.77 C -ATOM 613 O GLU A 95 -23.639 -8.534 9.787 1.00110.03 O -ATOM 614 CB GLU A 95 -25.815 -10.884 11.442 1.00110.49 C -ATOM 615 CG GLU A 95 -25.414 -11.207 12.854 1.00111.27 C -ATOM 616 CD GLU A 95 -26.438 -10.750 13.852 1.00111.76 C -ATOM 617 OE1 GLU A 95 -27.411 -11.500 14.086 1.00112.42 O -ATOM 618 OE2 GLU A 95 -26.282 -9.636 14.393 1.00112.02 O -ATOM 0 H GLU A 95 -27.324 -8.752 11.692 1.00109.55 H new -ATOM 0 HA GLU A 95 -24.963 -8.860 11.770 1.00109.83 H new -ATOM 0 HB2 GLU A 95 -26.895 -11.062 11.330 1.00110.49 H new -ATOM 0 HB3 GLU A 95 -25.302 -11.578 10.760 1.00110.49 H new -ATOM 0 HG2 GLU A 95 -25.267 -12.293 12.953 1.00111.27 H new -ATOM 0 HG3 GLU A 95 -24.448 -10.730 13.077 1.00111.27 H new -ATOM 619 N PRO A 96 -24.512 -10.447 8.949 1.00109.56 N -ATOM 620 CA PRO A 96 -23.566 -10.516 7.826 1.00108.99 C -ATOM 621 C PRO A 96 -23.654 -9.329 6.879 1.00108.21 C -ATOM 622 O PRO A 96 -22.698 -8.565 6.713 1.00108.25 O -ATOM 623 CB PRO A 96 -23.962 -11.815 7.125 1.00109.53 C -ATOM 624 CG PRO A 96 -24.524 -12.635 8.221 1.00109.62 C -ATOM 625 CD PRO A 96 -25.392 -11.627 8.907 1.00109.62 C -ATOM 0 HA PRO A 96 -22.522 -10.491 8.171 1.00108.99 H new -ATOM 0 HB2 PRO A 96 -24.701 -11.638 6.330 1.00109.53 H new -ATOM 0 HB3 PRO A 96 -23.095 -12.304 6.656 1.00109.53 H new -ATOM 0 HG2 PRO A 96 -25.099 -13.495 7.846 1.00109.62 H new -ATOM 0 HG3 PRO A 96 -23.744 -13.035 8.885 1.00109.62 H new -ATOM 0 HD2 PRO A 96 -26.318 -11.431 8.347 1.00109.62 H new -ATOM 0 HD3 PRO A 96 -25.689 -11.956 9.914 1.00109.62 H new -ATOM 626 N GLU A 97 -24.815 -9.195 6.249 1.00107.03 N -ATOM 627 CA GLU A 97 -25.069 -8.113 5.308 1.00105.56 C -ATOM 628 C GLU A 97 -24.731 -6.740 5.878 1.00104.25 C -ATOM 629 O GLU A 97 -24.207 -5.880 5.171 1.00104.69 O -ATOM 630 CB GLU A 97 -26.537 -8.135 4.876 1.00105.35 C -ATOM 0 H GLU A 97 -25.587 -9.818 6.373 1.00107.03 H new -ATOM 0 HA GLU A 97 -24.409 -8.281 4.444 1.00105.56 H new -ATOM 631 N ARG A 98 -25.038 -6.529 7.152 1.00102.43 N -ATOM 632 CA ARG A 98 -24.764 -5.243 7.786 1.00100.73 C -ATOM 633 C ARG A 98 -23.271 -4.939 7.797 1.00 99.60 C -ATOM 634 O ARG A 98 -22.852 -3.842 7.435 1.00 99.58 O -ATOM 635 CB ARG A 98 -25.291 -5.228 9.220 1.00100.46 C -ATOM 0 H ARG A 98 -25.463 -7.209 7.750 1.00102.43 H new -ATOM 0 HA ARG A 98 -25.279 -4.470 7.197 1.00100.73 H new -ATOM 636 N ASN A 99 -22.473 -5.916 8.217 1.00 98.73 N -ATOM 637 CA ASN A 99 -21.022 -5.756 8.286 1.00 97.53 C -ATOM 638 C ASN A 99 -20.401 -5.578 6.899 1.00 97.09 C -ATOM 639 O ASN A 99 -19.496 -4.759 6.702 1.00 96.73 O -ATOM 640 CB ASN A 99 -20.396 -6.969 8.982 1.00 97.24 C -ATOM 641 CG ASN A 99 -18.924 -6.762 9.320 1.00 96.37 C -ATOM 642 OD1 ASN A 99 -18.097 -7.652 9.111 1.00 96.14 O -ATOM 643 ND2 ASN A 99 -18.597 -5.593 9.861 1.00 95.62 N -ATOM 0 H ASN A 99 -22.801 -6.814 8.511 1.00 98.73 H new -ATOM 0 HA ASN A 99 -20.815 -4.845 8.866 1.00 97.53 H new -ATOM 0 HB2 ASN A 99 -20.953 -7.183 9.906 1.00 97.24 H new -ATOM 0 HB3 ASN A 99 -20.498 -7.851 8.333 1.00 97.24 H new -ATOM 0 HD21 ASN A 99 -17.648 -5.408 10.116 1.00 95.62 H new -ATOM 0 HD22 ASN A 99 -19.300 -4.898 10.013 1.00 95.62 H new -ATOM 644 N GLU A 100 -20.871 -6.368 5.941 1.00 96.43 N -ATOM 645 CA GLU A 100 -20.369 -6.267 4.581 1.00 95.54 C -ATOM 646 C GLU A 100 -20.643 -4.855 4.085 1.00 94.22 C -ATOM 647 O GLU A 100 -19.821 -4.253 3.398 1.00 94.38 O -ATOM 648 CB GLU A 100 -21.061 -7.291 3.680 1.00 95.91 C -ATOM 649 CG GLU A 100 -20.826 -8.727 4.114 1.00 97.40 C -ATOM 650 CD GLU A 100 -19.364 -9.008 4.433 1.00 97.87 C -ATOM 651 OE1 GLU A 100 -18.498 -8.739 3.575 1.00 98.02 O -ATOM 652 OE2 GLU A 100 -19.083 -9.502 5.546 1.00 98.88 O -ATOM 0 H GLU A 100 -21.577 -7.063 6.078 1.00 96.43 H new -ATOM 0 HA GLU A 100 -19.289 -6.476 4.558 1.00 95.54 H new -ATOM 0 HB2 GLU A 100 -22.142 -7.090 3.671 1.00 95.91 H new -ATOM 0 HB3 GLU A 100 -20.702 -7.163 2.648 1.00 95.91 H new -ATOM 0 HG2 GLU A 100 -21.440 -8.944 5.001 1.00 97.40 H new -ATOM 0 HG3 GLU A 100 -21.161 -9.407 3.317 1.00 97.40 H new -ATOM 653 N CYS A 101 -21.798 -4.318 4.462 1.00 92.87 N -ATOM 654 CA CYS A 101 -22.187 -2.970 4.061 1.00 91.39 C -ATOM 655 C CYS A 101 -21.098 -1.956 4.395 1.00 89.45 C -ATOM 656 O CYS A 101 -20.681 -1.194 3.530 1.00 88.91 O -ATOM 657 CB CYS A 101 -23.491 -2.583 4.757 1.00 92.80 C -ATOM 658 SG CYS A 101 -24.374 -1.169 4.045 1.00 95.17 S -ATOM 0 H CYS A 101 -22.470 -4.787 5.035 1.00 92.87 H new -ATOM 0 HA CYS A 101 -22.333 -2.964 2.971 1.00 91.39 H new -ATOM 0 HB2 CYS A 101 -24.163 -3.454 4.746 1.00 92.80 H new -ATOM 0 HB3 CYS A 101 -23.270 -2.360 5.811 1.00 92.80 H new -ATOM 659 N PHE A 102 -20.656 -1.941 5.651 1.00 87.24 N -ATOM 660 CA PHE A 102 -19.603 -1.030 6.094 1.00 84.53 C -ATOM 661 C PHE A 102 -18.309 -1.217 5.294 1.00 83.10 C -ATOM 662 O PHE A 102 -17.703 -0.247 4.839 1.00 82.29 O -ATOM 663 CB PHE A 102 -19.294 -1.249 7.577 1.00 83.89 C -ATOM 664 CG PHE A 102 -20.391 -0.834 8.500 1.00 82.86 C -ATOM 665 CD1 PHE A 102 -20.848 0.473 8.491 1.00 82.75 C -ATOM 666 CD2 PHE A 102 -20.938 -1.735 9.410 1.00 82.75 C -ATOM 667 CE1 PHE A 102 -21.829 0.888 9.370 1.00 83.12 C -ATOM 668 CE2 PHE A 102 -21.923 -1.331 10.299 1.00 82.76 C -ATOM 669 CZ PHE A 102 -22.370 -0.016 10.280 1.00 82.97 C -ATOM 0 H PHE A 102 -21.007 -2.542 6.370 1.00 87.24 H new -ATOM 0 HA PHE A 102 -19.977 -0.009 5.929 1.00 84.53 H new -ATOM 0 HB2 PHE A 102 -19.076 -2.315 7.741 1.00 83.89 H new -ATOM 0 HB3 PHE A 102 -18.382 -0.691 7.836 1.00 83.89 H new -ATOM 0 HD1 PHE A 102 -20.424 1.191 7.774 1.00 82.75 H new -ATOM 0 HD2 PHE A 102 -20.586 -2.777 9.424 1.00 82.75 H new -ATOM 0 HE1 PHE A 102 -22.182 1.930 9.351 1.00 83.12 H new -ATOM 0 HE2 PHE A 102 -22.348 -2.049 11.016 1.00 82.76 H new -ATOM 0 HZ PHE A 102 -23.150 0.311 10.983 1.00 82.97 H new -ATOM 670 N LEU A 103 -17.882 -2.467 5.129 1.00 81.42 N -ATOM 671 CA LEU A 103 -16.653 -2.743 4.387 1.00 80.27 C -ATOM 672 C LEU A 103 -16.682 -2.168 2.981 1.00 78.79 C -ATOM 673 O LEU A 103 -15.671 -1.675 2.489 1.00 78.15 O -ATOM 674 CB LEU A 103 -16.383 -4.250 4.309 1.00 81.45 C -ATOM 675 CG LEU A 103 -15.905 -4.939 5.594 1.00 82.29 C -ATOM 676 CD1 LEU A 103 -15.752 -6.428 5.342 1.00 82.84 C -ATOM 677 CD2 LEU A 103 -14.576 -4.342 6.048 1.00 82.97 C -ATOM 0 H LEU A 103 -18.349 -3.276 5.485 1.00 81.42 H new -ATOM 0 HA LEU A 103 -15.842 -2.250 4.943 1.00 80.27 H new -ATOM 0 HB2 LEU A 103 -17.307 -4.746 3.978 1.00 81.45 H new -ATOM 0 HB3 LEU A 103 -15.628 -4.422 3.528 1.00 81.45 H new -ATOM 0 HG LEU A 103 -16.648 -4.781 6.389 1.00 82.29 H new -ATOM 0 HD11 LEU A 103 -15.409 -6.923 6.263 1.00 82.84 H new -ATOM 0 HD12 LEU A 103 -16.721 -6.850 5.038 1.00 82.84 H new -ATOM 0 HD13 LEU A 103 -15.015 -6.591 4.542 1.00 82.84 H new -ATOM 0 HD21 LEU A 103 -14.244 -4.843 6.969 1.00 82.97 H new -ATOM 0 HD22 LEU A 103 -13.821 -4.485 5.261 1.00 82.97 H new -ATOM 0 HD23 LEU A 103 -14.704 -3.267 6.242 1.00 82.97 H new -ATOM 678 N GLN A 104 -17.840 -2.238 2.334 1.00 77.49 N -ATOM 679 CA GLN A 104 -17.981 -1.718 0.983 1.00 75.70 C -ATOM 680 C GLN A 104 -17.986 -0.195 0.952 1.00 73.70 C -ATOM 681 O GLN A 104 -17.678 0.411 -0.073 1.00 72.89 O -ATOM 682 CB GLN A 104 -19.258 -2.254 0.333 1.00 77.40 C -ATOM 683 CG GLN A 104 -19.058 -3.550 -0.446 1.00 80.95 C -ATOM 684 CD GLN A 104 -20.284 -3.939 -1.253 1.00 83.40 C -ATOM 685 OE1 GLN A 104 -21.063 -3.076 -1.671 1.00 85.44 O -ATOM 686 NE2 GLN A 104 -20.455 -5.239 -1.494 1.00 84.21 N -ATOM 0 H GLN A 104 -18.673 -2.640 2.715 1.00 77.49 H new -ATOM 0 HA GLN A 104 -17.106 -2.063 0.412 1.00 75.70 H new -ATOM 0 HB2 GLN A 104 -20.013 -2.421 1.115 1.00 77.40 H new -ATOM 0 HB3 GLN A 104 -19.661 -1.488 -0.346 1.00 77.40 H new -ATOM 0 HG2 GLN A 104 -18.198 -3.438 -1.123 1.00 80.95 H new -ATOM 0 HG3 GLN A 104 -18.812 -4.361 0.255 1.00 80.95 H new -ATOM 0 HE21 GLN A 104 -21.239 -5.549 -2.033 1.00 84.21 H new -ATOM 0 HE22 GLN A 104 -19.800 -5.904 -1.136 1.00 84.21 H new -ATOM 687 N HIS A 105 -18.317 0.433 2.075 1.00 71.56 N -ATOM 688 CA HIS A 105 -18.344 1.885 2.097 1.00 69.08 C -ATOM 689 C HIS A 105 -17.076 2.579 2.562 1.00 66.47 C -ATOM 690 O HIS A 105 -17.038 3.804 2.673 1.00 65.79 O -ATOM 691 CB HIS A 105 -19.559 2.376 2.880 1.00 70.98 C -ATOM 692 CG HIS A 105 -20.844 2.144 2.154 1.00 72.49 C -ATOM 693 ND1 HIS A 105 -21.522 0.944 2.208 1.00 73.17 N -ATOM 694 CD2 HIS A 105 -21.502 2.907 1.248 1.00 72.66 C -ATOM 695 CE1 HIS A 105 -22.537 0.976 1.364 1.00 73.57 C -ATOM 696 NE2 HIS A 105 -22.546 2.155 0.768 1.00 74.44 N -ATOM 0 H HIS A 105 -18.557 -0.015 2.936 1.00 71.56 H new -ATOM 0 HA HIS A 105 -18.420 2.176 1.039 1.00 69.08 H new -ATOM 0 HB2 HIS A 105 -19.595 1.864 3.853 1.00 70.98 H new -ATOM 0 HB3 HIS A 105 -19.448 3.451 3.086 1.00 70.98 H new -ATOM 0 HD1 HIS A 105 -21.282 0.171 2.795 1.00 73.17 H new -ATOM 0 HD2 HIS A 105 -21.248 3.936 0.952 1.00 72.66 H new -ATOM 0 HE1 HIS A 105 -23.253 0.160 1.187 1.00 73.57 H new -ATOM 697 N LYS A 106 -16.030 1.802 2.819 1.00 63.41 N -ATOM 698 CA LYS A 106 -14.766 2.395 3.219 1.00 60.00 C -ATOM 699 C LYS A 106 -14.311 3.270 2.058 1.00 58.81 C -ATOM 700 O LYS A 106 -14.463 2.915 0.887 1.00 57.08 O -ATOM 701 CB LYS A 106 -13.726 1.316 3.499 1.00 60.86 C -ATOM 702 CG LYS A 106 -13.922 0.567 4.814 1.00 60.03 C -ATOM 703 CD LYS A 106 -12.796 -0.434 4.985 1.00 57.83 C -ATOM 704 CE LYS A 106 -12.703 -0.948 6.401 1.00 57.87 C -ATOM 705 NZ LYS A 106 -11.374 -1.563 6.643 1.00 57.00 N -ATOM 0 H LYS A 106 -16.032 0.804 2.760 1.00 63.41 H new -ATOM 0 HA LYS A 106 -14.886 2.981 4.142 1.00 60.00 H new -ATOM 0 HB2 LYS A 106 -13.740 0.589 2.673 1.00 60.86 H new -ATOM 0 HB3 LYS A 106 -12.728 1.780 3.502 1.00 60.86 H new -ATOM 0 HG2 LYS A 106 -13.932 1.275 5.656 1.00 60.03 H new -ATOM 0 HG3 LYS A 106 -14.893 0.050 4.816 1.00 60.03 H new -ATOM 0 HD2 LYS A 106 -12.952 -1.280 4.299 1.00 57.83 H new -ATOM 0 HD3 LYS A 106 -11.843 0.037 4.704 1.00 57.83 H new -ATOM 0 HE2 LYS A 106 -12.867 -0.122 7.109 1.00 57.87 H new -ATOM 0 HE3 LYS A 106 -13.496 -1.689 6.582 1.00 57.87 H new -ATOM 0 HZ1 LYS A 106 -11.449 -2.244 7.371 1.00 57.00 H new -ATOM 0 HZ2 LYS A 106 -11.053 -2.005 5.805 1.00 57.00 H new -ATOM 0 HZ3 LYS A 106 -10.723 -0.855 6.916 1.00 57.00 H new -ATOM 706 N ASP A 107 -13.744 4.417 2.380 1.00 56.83 N -ATOM 707 CA ASP A 107 -13.316 5.326 1.347 1.00 54.72 C -ATOM 708 C ASP A 107 -11.804 5.455 1.314 1.00 53.50 C -ATOM 709 O ASP A 107 -11.196 5.939 2.265 1.00 49.89 O -ATOM 710 CB ASP A 107 -13.999 6.679 1.581 1.00 57.22 C -ATOM 711 CG ASP A 107 -13.714 7.688 0.486 1.00 60.18 C -ATOM 712 OD1 ASP A 107 -13.259 7.284 -0.613 1.00 60.98 O -ATOM 713 OD2 ASP A 107 -13.960 8.895 0.730 1.00 60.58 O -ATOM 0 H ASP A 107 -13.576 4.727 3.316 1.00 56.83 H new -ATOM 0 HA ASP A 107 -13.611 4.935 0.362 1.00 54.72 H new -ATOM 0 HB2 ASP A 107 -15.086 6.526 1.656 1.00 57.22 H new -ATOM 0 HB3 ASP A 107 -13.665 7.089 2.545 1.00 57.22 H new -ATOM 714 N ASP A 108 -11.209 5.014 0.205 1.00 52.91 N -ATOM 715 CA ASP A 108 -9.761 5.066 0.003 1.00 54.60 C -ATOM 716 C ASP A 108 -9.251 6.472 -0.226 1.00 57.11 C -ATOM 717 O ASP A 108 -8.053 6.745 -0.113 1.00 54.86 O -ATOM 718 CB ASP A 108 -9.361 4.187 -1.184 1.00 53.85 C -ATOM 719 CG ASP A 108 -9.302 2.729 -0.821 1.00 52.07 C -ATOM 720 OD1 ASP A 108 -8.304 2.330 -0.185 1.00 53.78 O -ATOM 721 OD2 ASP A 108 -10.251 1.992 -1.152 1.00 50.68 O -ATOM 0 H ASP A 108 -11.709 4.618 -0.565 1.00 52.91 H new -ATOM 0 HA ASP A 108 -9.301 4.691 0.929 1.00 54.60 H new -ATOM 0 HB2 ASP A 108 -10.082 4.330 -2.002 1.00 53.85 H new -ATOM 0 HB3 ASP A 108 -8.379 4.509 -1.561 1.00 53.85 H new -ATOM 722 N ASN A 109 -10.165 7.369 -0.563 1.00 61.90 N -ATOM 723 CA ASN A 109 -9.782 8.747 -0.793 1.00 67.12 C -ATOM 724 C ASN A 109 -10.815 9.661 -0.146 1.00 70.17 C -ATOM 725 O ASN A 109 -11.480 10.439 -0.824 1.00 71.78 O -ATOM 726 CB ASN A 109 -9.709 9.022 -2.287 1.00 67.53 C -ATOM 727 CG ASN A 109 -8.819 10.195 -2.611 1.00 69.31 C -ATOM 728 OD1 ASN A 109 -8.888 10.758 -3.706 1.00 70.97 O -ATOM 729 ND2 ASN A 109 -7.965 10.569 -1.662 1.00 70.36 N -ATOM 0 H ASN A 109 -11.139 7.174 -0.679 1.00 61.90 H new -ATOM 0 HA ASN A 109 -8.792 8.936 -0.352 1.00 67.12 H new -ATOM 0 HB2 ASN A 109 -9.334 8.127 -2.804 1.00 67.53 H new -ATOM 0 HB3 ASN A 109 -10.721 9.216 -2.672 1.00 67.53 H new -ATOM 0 HD21 ASN A 109 -7.344 11.336 -1.822 1.00 70.36 H new -ATOM 0 HD22 ASN A 109 -7.944 10.083 -0.788 1.00 70.36 H new -ATOM 730 N PRO A 110 -10.966 9.571 1.181 1.00 72.72 N -ATOM 731 CA PRO A 110 -11.937 10.404 1.891 1.00 74.66 C -ATOM 732 C PRO A 110 -11.660 11.882 1.703 1.00 76.89 C -ATOM 733 O PRO A 110 -10.505 12.314 1.657 1.00 77.11 O -ATOM 734 CB PRO A 110 -11.789 9.945 3.333 1.00 73.93 C -ATOM 735 CG PRO A 110 -10.349 9.566 3.416 1.00 73.24 C -ATOM 736 CD PRO A 110 -10.115 8.828 2.126 1.00 73.28 C -ATOM 0 HA PRO A 110 -12.967 10.290 1.521 1.00 74.66 H new -ATOM 0 HB2 PRO A 110 -12.041 10.746 4.044 1.00 73.93 H new -ATOM 0 HB3 PRO A 110 -12.448 9.094 3.560 1.00 73.93 H new -ATOM 0 HG2 PRO A 110 -9.700 10.450 3.502 1.00 73.24 H new -ATOM 0 HG3 PRO A 110 -10.145 8.931 4.291 1.00 73.24 H new -ATOM 0 HD2 PRO A 110 -9.056 8.848 1.828 1.00 73.28 H new -ATOM 0 HD3 PRO A 110 -10.409 7.770 2.199 1.00 73.28 H new -ATOM 737 N ASN A 111 -12.731 12.653 1.578 1.00 79.71 N -ATOM 738 CA ASN A 111 -12.617 14.091 1.378 1.00 82.45 C -ATOM 739 C ASN A 111 -12.335 14.747 2.725 1.00 82.61 C -ATOM 740 O ASN A 111 -13.152 15.513 3.233 1.00 83.68 O -ATOM 741 CB ASN A 111 -13.932 14.634 0.801 1.00 84.91 C -ATOM 742 CG ASN A 111 -13.835 16.092 0.395 1.00 87.97 C -ATOM 743 OD1 ASN A 111 -12.805 16.740 0.600 1.00 89.67 O -ATOM 744 ND2 ASN A 111 -14.911 16.618 -0.183 1.00 89.91 N -ATOM 0 H ASN A 111 -13.671 12.313 1.611 1.00 79.71 H new -ATOM 0 HA ASN A 111 -11.800 14.313 0.675 1.00 82.45 H new -ATOM 0 HB2 ASN A 111 -14.220 14.032 -0.074 1.00 84.91 H new -ATOM 0 HB3 ASN A 111 -14.731 14.518 1.548 1.00 84.91 H new -ATOM 0 HD21 ASN A 111 -14.906 17.576 -0.471 1.00 89.91 H new -ATOM 0 HD22 ASN A 111 -15.725 16.056 -0.330 1.00 89.91 H new -ATOM 745 N LEU A 112 -11.179 14.444 3.302 1.00 82.69 N -ATOM 746 CA LEU A 112 -10.826 15.014 4.586 1.00 82.44 C -ATOM 747 C LEU A 112 -9.815 16.141 4.413 1.00 82.54 C -ATOM 748 O LEU A 112 -9.001 16.123 3.501 1.00 81.17 O -ATOM 749 CB LEU A 112 -10.270 13.939 5.544 1.00 82.07 C -ATOM 750 CG LEU A 112 -11.238 12.879 6.082 1.00 81.93 C -ATOM 751 CD1 LEU A 112 -10.575 12.035 7.187 1.00 81.20 C -ATOM 752 CD2 LEU A 112 -12.461 13.582 6.634 1.00 81.36 C -ATOM 0 H LEU A 112 -10.495 13.827 2.912 1.00 82.69 H new -ATOM 0 HA LEU A 112 -11.743 15.426 5.032 1.00 82.44 H new -ATOM 0 HB2 LEU A 112 -9.453 13.416 5.025 1.00 82.07 H new -ATOM 0 HB3 LEU A 112 -9.824 14.456 6.407 1.00 82.07 H new -ATOM 0 HG LEU A 112 -11.523 12.200 5.265 1.00 81.93 H new -ATOM 0 HD11 LEU A 112 -11.290 11.284 7.554 1.00 81.20 H new -ATOM 0 HD12 LEU A 112 -9.688 11.528 6.779 1.00 81.20 H new -ATOM 0 HD13 LEU A 112 -10.273 12.690 8.018 1.00 81.20 H new -ATOM 0 HD21 LEU A 112 -13.168 12.836 7.025 1.00 81.36 H new -ATOM 0 HD22 LEU A 112 -12.159 14.261 7.445 1.00 81.36 H new -ATOM 0 HD23 LEU A 112 -12.945 14.160 5.833 1.00 81.36 H new -ATOM 753 N PRO A 113 -9.870 17.155 5.292 1.00 83.32 N -ATOM 754 CA PRO A 113 -8.949 18.297 5.229 1.00 83.77 C -ATOM 755 C PRO A 113 -7.534 17.812 5.345 1.00 83.98 C -ATOM 756 O PRO A 113 -7.262 16.894 6.112 1.00 83.05 O -ATOM 757 CB PRO A 113 -9.301 19.114 6.466 1.00 83.38 C -ATOM 758 CG PRO A 113 -10.691 18.737 6.763 1.00 83.54 C -ATOM 759 CD PRO A 113 -10.760 17.270 6.459 1.00 83.53 C -ATOM 0 HA PRO A 113 -9.034 18.865 4.291 1.00 83.77 H new -ATOM 0 HB2 PRO A 113 -8.632 18.879 7.307 1.00 83.38 H new -ATOM 0 HB3 PRO A 113 -9.209 20.193 6.274 1.00 83.38 H new -ATOM 0 HG2 PRO A 113 -10.944 18.940 7.814 1.00 83.54 H new -ATOM 0 HG3 PRO A 113 -11.401 19.307 6.145 1.00 83.54 H new -ATOM 0 HD2 PRO A 113 -10.412 16.658 7.304 1.00 83.53 H new -ATOM 0 HD3 PRO A 113 -11.785 16.946 6.228 1.00 83.53 H new -ATOM 760 N ARG A 114 -6.624 18.430 4.605 1.00 85.49 N -ATOM 761 CA ARG A 114 -5.221 18.046 4.711 1.00 86.84 C -ATOM 762 C ARG A 114 -4.899 18.227 6.193 1.00 88.18 C -ATOM 763 O ARG A 114 -5.527 19.038 6.880 1.00 88.54 O -ATOM 764 CB ARG A 114 -4.332 18.979 3.883 1.00 86.55 C -ATOM 765 CG ARG A 114 -2.864 18.559 3.826 1.00 86.14 C -ATOM 0 H ARG A 114 -6.818 19.165 3.955 1.00 85.49 H new -ATOM 0 HA ARG A 114 -5.045 17.024 4.343 1.00 86.84 H new -ATOM 0 HB2 ARG A 114 -4.727 19.029 2.858 1.00 86.55 H new -ATOM 0 HB3 ARG A 114 -4.395 19.994 4.302 1.00 86.55 H new -ATOM 766 N LEU A 115 -3.925 17.469 6.677 1.00 89.01 N -ATOM 767 CA LEU A 115 -3.529 17.536 8.072 1.00 89.60 C -ATOM 768 C LEU A 115 -2.269 18.373 8.314 1.00 90.21 C -ATOM 769 O LEU A 115 -1.160 17.973 7.950 1.00 90.36 O -ATOM 770 CB LEU A 115 -3.326 16.121 8.621 1.00 89.25 C -ATOM 0 H LEU A 115 -3.405 16.812 6.131 1.00 89.01 H new -ATOM 0 HA LEU A 115 -4.347 18.044 8.605 1.00 89.60 H new -ATOM 771 N VAL A 116 -2.450 19.535 8.937 1.00 91.09 N -ATOM 772 CA VAL A 116 -1.343 20.436 9.242 1.00 92.17 C -ATOM 773 C VAL A 116 -0.947 20.282 10.708 1.00 92.68 C -ATOM 774 O VAL A 116 -1.805 20.118 11.574 1.00 92.58 O -ATOM 775 CB VAL A 116 -1.735 21.910 8.972 1.00 92.56 C -ATOM 776 CG1 VAL A 116 -2.969 22.280 9.786 1.00 92.22 C -ATOM 777 CG2 VAL A 116 -0.566 22.833 9.316 1.00 92.96 C -ATOM 0 H VAL A 116 -3.344 19.870 9.236 1.00 91.09 H new -ATOM 0 HA VAL A 116 -0.496 20.173 8.592 1.00 92.17 H new -ATOM 0 HB VAL A 116 -1.973 22.030 7.905 1.00 92.56 H new -ATOM 0 HG11 VAL A 116 -3.239 23.328 9.588 1.00 92.22 H new -ATOM 0 HG12 VAL A 116 -3.806 21.626 9.502 1.00 92.22 H new -ATOM 0 HG13 VAL A 116 -2.754 22.154 10.857 1.00 92.22 H new -ATOM 0 HG21 VAL A 116 -0.853 23.877 9.121 1.00 92.96 H new -ATOM 0 HG22 VAL A 116 -0.307 22.716 10.379 1.00 92.96 H new -ATOM 0 HG23 VAL A 116 0.304 22.571 8.696 1.00 92.96 H new -ATOM 778 N ARG A 117 0.354 20.339 10.980 1.00 93.33 N -ATOM 779 CA ARG A 117 0.861 20.180 12.341 1.00 93.97 C -ATOM 780 C ARG A 117 1.319 21.484 12.987 1.00 93.94 C -ATOM 781 O ARG A 117 2.201 22.168 12.461 1.00 93.67 O -ATOM 782 CB ARG A 117 2.022 19.177 12.349 1.00 94.12 C -ATOM 0 H ARG A 117 1.062 20.491 10.291 1.00 93.33 H new -ATOM 0 HA ARG A 117 0.015 19.811 12.940 1.00 93.97 H new -ATOM 783 N PRO A 118 0.722 21.839 14.143 1.00 93.87 N -ATOM 784 CA PRO A 118 1.048 23.059 14.893 1.00 93.45 C -ATOM 785 C PRO A 118 2.536 23.139 15.230 1.00 92.84 C -ATOM 786 O PRO A 118 3.260 22.151 15.108 1.00 93.42 O -ATOM 787 CB PRO A 118 0.185 22.932 16.145 1.00 93.47 C -ATOM 788 CG PRO A 118 -1.022 22.218 15.640 1.00 93.57 C -ATOM 789 CD PRO A 118 -0.416 21.138 14.767 1.00 93.63 C -ATOM 0 HA PRO A 118 0.849 23.980 14.326 1.00 93.45 H new -ATOM 0 HB2 PRO A 118 0.695 22.363 16.937 1.00 93.47 H new -ATOM 0 HB3 PRO A 118 -0.069 23.915 16.568 1.00 93.47 H new -ATOM 0 HG2 PRO A 118 -1.622 21.795 16.460 1.00 93.57 H new -ATOM 0 HG3 PRO A 118 -1.684 22.885 15.068 1.00 93.57 H new -ATOM 0 HD2 PRO A 118 -0.089 20.269 15.357 1.00 93.63 H new -ATOM 0 HD3 PRO A 118 -1.131 20.767 14.017 1.00 93.63 H new -ATOM 790 N GLU A 119 2.986 24.315 15.656 1.00 91.74 N -ATOM 791 CA GLU A 119 4.389 24.510 16.005 1.00 90.92 C -ATOM 792 C GLU A 119 4.824 23.526 17.090 1.00 90.15 C -ATOM 793 O GLU A 119 4.027 23.135 17.941 1.00 89.95 O -ATOM 794 CB GLU A 119 4.620 25.948 16.478 1.00 91.49 C -ATOM 0 H GLU A 119 2.414 25.128 15.765 1.00 91.74 H new -ATOM 0 HA GLU A 119 4.995 24.324 15.106 1.00 90.92 H new -ATOM 795 N VAL A 120 6.097 23.138 17.047 1.00 89.48 N -ATOM 796 CA VAL A 120 6.677 22.187 17.998 1.00 89.07 C -ATOM 797 C VAL A 120 6.256 22.430 19.448 1.00 89.02 C -ATOM 798 O VAL A 120 5.990 21.484 20.195 1.00 89.57 O -ATOM 799 CB VAL A 120 8.227 22.213 17.937 1.00 88.85 C -ATOM 800 CG1 VAL A 120 8.807 21.224 18.935 1.00 88.84 C -ATOM 801 CG2 VAL A 120 8.701 21.883 16.533 1.00 88.66 C -ATOM 0 H VAL A 120 6.747 23.468 16.362 1.00 89.48 H new -ATOM 0 HA VAL A 120 6.287 21.206 17.689 1.00 89.07 H new -ATOM 0 HB VAL A 120 8.576 23.223 18.198 1.00 88.85 H new -ATOM 0 HG11 VAL A 120 9.905 21.251 18.883 1.00 88.84 H new -ATOM 0 HG12 VAL A 120 8.482 21.494 19.951 1.00 88.84 H new -ATOM 0 HG13 VAL A 120 8.454 20.210 18.695 1.00 88.84 H new -ATOM 0 HG21 VAL A 120 9.800 21.904 16.502 1.00 88.66 H new -ATOM 0 HG22 VAL A 120 8.346 20.880 16.252 1.00 88.66 H new -ATOM 0 HG23 VAL A 120 8.300 22.625 15.826 1.00 88.66 H new -ATOM 802 N ASP A 121 6.206 23.699 19.838 1.00 88.55 N -ATOM 803 CA ASP A 121 5.832 24.083 21.193 1.00 88.14 C -ATOM 804 C ASP A 121 4.447 23.601 21.623 1.00 87.09 C -ATOM 805 O ASP A 121 4.292 23.023 22.702 1.00 86.32 O -ATOM 806 CB ASP A 121 5.925 25.605 21.336 1.00 90.19 C -ATOM 807 CG ASP A 121 7.208 26.049 22.023 1.00 92.31 C -ATOM 808 OD1 ASP A 121 7.636 27.205 21.805 1.00 93.42 O -ATOM 809 OD2 ASP A 121 7.781 25.243 22.792 1.00 93.25 O -ATOM 0 H ASP A 121 6.418 24.471 19.239 1.00 88.55 H new -ATOM 0 HA ASP A 121 6.544 23.581 21.864 1.00 88.14 H new -ATOM 0 HB2 ASP A 121 5.868 26.068 20.340 1.00 90.19 H new -ATOM 0 HB3 ASP A 121 5.060 25.969 21.910 1.00 90.19 H new -ATOM 810 N VAL A 122 3.442 23.837 20.785 1.00 85.52 N -ATOM 811 CA VAL A 122 2.083 23.420 21.112 1.00 84.30 C -ATOM 812 C VAL A 122 1.963 21.907 21.272 1.00 83.79 C -ATOM 813 O VAL A 122 1.308 21.422 22.198 1.00 84.11 O -ATOM 814 CB VAL A 122 1.079 23.862 20.029 1.00 83.58 C -ATOM 815 CG1 VAL A 122 -0.333 23.465 20.442 1.00 83.31 C -ATOM 816 CG2 VAL A 122 1.167 25.357 19.820 1.00 83.04 C -ATOM 0 H VAL A 122 3.538 24.299 19.904 1.00 85.52 H new -ATOM 0 HA VAL A 122 1.848 23.908 22.069 1.00 84.30 H new -ATOM 0 HB VAL A 122 1.325 23.361 19.081 1.00 83.58 H new -ATOM 0 HG11 VAL A 122 -1.045 23.782 19.666 1.00 83.31 H new -ATOM 0 HG12 VAL A 122 -0.387 22.373 20.564 1.00 83.31 H new -ATOM 0 HG13 VAL A 122 -0.588 23.953 21.395 1.00 83.31 H new -ATOM 0 HG21 VAL A 122 0.448 25.663 19.046 1.00 83.04 H new -ATOM 0 HG22 VAL A 122 0.933 25.874 20.762 1.00 83.04 H new -ATOM 0 HG23 VAL A 122 2.185 25.624 19.499 1.00 83.04 H new -ATOM 817 N MET A 123 2.597 21.172 20.361 1.00 82.56 N -ATOM 818 CA MET A 123 2.559 19.713 20.371 1.00 80.11 C -ATOM 819 C MET A 123 3.065 19.143 21.686 1.00 77.94 C -ATOM 820 O MET A 123 2.393 18.332 22.321 1.00 77.25 O -ATOM 821 CB MET A 123 3.402 19.147 19.222 1.00 81.06 C -ATOM 822 CG MET A 123 3.065 19.693 17.835 1.00 81.40 C -ATOM 823 SD MET A 123 3.936 18.783 16.528 1.00 80.68 S -ATOM 824 CE MET A 123 2.621 17.735 15.947 1.00 81.63 C -ATOM 0 H MET A 123 3.137 21.561 19.615 1.00 82.56 H new -ATOM 0 HA MET A 123 1.507 19.417 20.245 1.00 80.11 H new -ATOM 0 HB2 MET A 123 4.462 19.353 19.431 1.00 81.06 H new -ATOM 0 HB3 MET A 123 3.283 18.054 19.206 1.00 81.06 H new -ATOM 0 HG2 MET A 123 1.980 19.628 17.668 1.00 81.40 H new -ATOM 0 HG3 MET A 123 3.335 20.758 17.784 1.00 81.40 H new -ATOM 0 HE1 MET A 123 2.992 17.100 15.129 1.00 81.63 H new -ATOM 0 HE2 MET A 123 2.266 17.100 16.772 1.00 81.63 H new -ATOM 0 HE3 MET A 123 1.791 18.357 15.580 1.00 81.63 H new -ATOM 825 N CYS A 124 4.261 19.564 22.083 1.00 76.22 N -ATOM 826 CA CYS A 124 4.863 19.095 23.325 1.00 74.73 C -ATOM 827 C CYS A 124 3.989 19.388 24.551 1.00 72.81 C -ATOM 828 O CYS A 124 3.947 18.602 25.505 1.00 70.88 O -ATOM 829 CB CYS A 124 6.237 19.733 23.494 1.00 75.59 C -ATOM 830 SG CYS A 124 7.491 19.074 22.352 1.00 77.47 S -ATOM 0 H CYS A 124 4.821 20.216 21.573 1.00 76.22 H new -ATOM 0 HA CYS A 124 4.959 18.001 23.257 1.00 74.73 H new -ATOM 0 HB2 CYS A 124 6.149 20.819 23.342 1.00 75.59 H new -ATOM 0 HB3 CYS A 124 6.578 19.580 24.528 1.00 75.59 H new -ATOM 831 N THR A 125 3.295 20.523 24.512 1.00 70.99 N -ATOM 832 CA THR A 125 2.402 20.937 25.594 1.00 69.13 C -ATOM 833 C THR A 125 1.218 19.980 25.657 1.00 67.84 C -ATOM 834 O THR A 125 0.884 19.440 26.717 1.00 67.09 O -ATOM 835 CB THR A 125 1.864 22.370 25.353 1.00 68.23 C -ATOM 836 OG1 THR A 125 2.945 23.307 25.418 1.00 67.34 O -ATOM 837 CG2 THR A 125 0.817 22.735 26.388 1.00 67.78 C -ATOM 0 H THR A 125 3.334 21.167 23.748 1.00 70.99 H new -ATOM 0 HA THR A 125 2.969 20.922 26.536 1.00 69.13 H new -ATOM 0 HB THR A 125 1.399 22.404 24.356 1.00 68.23 H new -ATOM 0 HG1 THR A 125 3.457 23.286 24.559 1.00 67.34 H new -ATOM 0 HG21 THR A 125 0.451 23.754 26.196 1.00 67.78 H new -ATOM 0 HG22 THR A 125 -0.023 22.027 26.327 1.00 67.78 H new -ATOM 0 HG23 THR A 125 1.262 22.689 27.393 1.00 67.78 H new -ATOM 838 N ALA A 126 0.586 19.788 24.504 1.00 66.56 N -ATOM 839 CA ALA A 126 -0.565 18.906 24.378 1.00 65.46 C -ATOM 840 C ALA A 126 -0.176 17.464 24.716 1.00 64.71 C -ATOM 841 O ALA A 126 -0.969 16.718 25.300 1.00 64.38 O -ATOM 842 CB ALA A 126 -1.124 18.991 22.958 1.00 65.40 C -ATOM 0 H ALA A 126 0.853 20.231 23.648 1.00 66.56 H new -ATOM 0 HA ALA A 126 -1.341 19.226 25.089 1.00 65.46 H new -ATOM 0 HB1 ALA A 126 -1.994 18.324 22.865 1.00 65.40 H new -ATOM 0 HB2 ALA A 126 -1.432 20.026 22.746 1.00 65.40 H new -ATOM 0 HB3 ALA A 126 -0.349 18.685 22.240 1.00 65.40 H new -ATOM 843 N PHE A 127 1.044 17.082 24.345 1.00 63.44 N -ATOM 844 CA PHE A 127 1.549 15.743 24.622 1.00 62.97 C -ATOM 845 C PHE A 127 1.802 15.568 26.129 1.00 63.44 C -ATOM 846 O PHE A 127 1.310 14.615 26.744 1.00 63.08 O -ATOM 847 CB PHE A 127 2.843 15.492 23.827 1.00 61.86 C -ATOM 848 CG PHE A 127 3.581 14.246 24.239 1.00 59.93 C -ATOM 849 CD1 PHE A 127 2.977 12.996 24.146 1.00 60.52 C -ATOM 850 CD2 PHE A 127 4.869 14.330 24.753 1.00 57.58 C -ATOM 851 CE1 PHE A 127 3.650 11.845 24.568 1.00 60.96 C -ATOM 852 CE2 PHE A 127 5.548 13.191 25.174 1.00 57.34 C -ATOM 853 CZ PHE A 127 4.941 11.946 25.085 1.00 58.19 C -ATOM 0 H PHE A 127 1.689 17.673 23.860 1.00 63.44 H new -ATOM 0 HA PHE A 127 0.794 15.007 24.309 1.00 62.97 H new -ATOM 0 HB2 PHE A 127 2.597 15.423 22.757 1.00 61.86 H new -ATOM 0 HB3 PHE A 127 3.510 16.358 23.949 1.00 61.86 H new -ATOM 0 HD1 PHE A 127 1.960 12.912 23.736 1.00 60.52 H new -ATOM 0 HD2 PHE A 127 5.359 15.312 24.828 1.00 57.58 H new -ATOM 0 HE1 PHE A 127 3.162 10.862 24.492 1.00 60.96 H new -ATOM 0 HE2 PHE A 127 6.567 13.277 25.578 1.00 57.34 H new -ATOM 0 HZ PHE A 127 5.475 11.045 25.420 1.00 58.19 H new -ATOM 854 N HIS A 128 2.558 16.492 26.720 1.00 64.18 N -ATOM 855 CA HIS A 128 2.862 16.433 28.150 1.00 64.79 C -ATOM 856 C HIS A 128 1.613 16.523 29.027 1.00 65.45 C -ATOM 857 O HIS A 128 1.447 15.737 29.966 1.00 63.41 O -ATOM 858 CB HIS A 128 3.822 17.558 28.546 1.00 64.21 C -ATOM 859 CG HIS A 128 5.256 17.278 28.222 1.00 64.74 C -ATOM 860 ND1 HIS A 128 5.842 16.049 28.439 1.00 65.58 N -ATOM 861 CD2 HIS A 128 6.236 18.083 27.748 1.00 64.97 C -ATOM 862 CE1 HIS A 128 7.121 16.108 28.114 1.00 65.66 C -ATOM 863 NE2 HIS A 128 7.386 17.332 27.693 1.00 65.95 N -ATOM 0 H HIS A 128 2.962 17.272 26.243 1.00 64.18 H new -ATOM 0 HA HIS A 128 3.330 15.452 28.321 1.00 64.79 H new -ATOM 0 HB2 HIS A 128 3.516 18.483 28.036 1.00 64.21 H new -ATOM 0 HB3 HIS A 128 3.730 17.741 29.627 1.00 64.21 H new -ATOM 0 HD2 HIS A 128 6.132 19.140 27.461 1.00 64.97 H new -ATOM 0 HE1 HIS A 128 7.842 15.280 28.182 1.00 65.66 H new -ATOM 0 HE2 HIS A 128 8.279 17.659 27.384 1.00 65.95 H new -ATOM 864 N ASP A 129 0.736 17.481 28.720 1.00 66.79 N -ATOM 865 CA ASP A 129 -0.479 17.661 29.501 1.00 68.26 C -ATOM 866 C ASP A 129 -1.306 16.391 29.542 1.00 69.07 C -ATOM 867 O ASP A 129 -1.524 15.827 30.615 1.00 70.64 O -ATOM 868 CB ASP A 129 -1.328 18.805 28.948 1.00 69.87 C -ATOM 869 CG ASP A 129 -2.597 19.024 29.759 1.00 70.77 C -ATOM 870 OD1 ASP A 129 -2.496 19.201 30.991 1.00 71.51 O -ATOM 871 OD2 ASP A 129 -3.698 19.012 29.170 1.00 73.14 O -ATOM 0 H ASP A 129 0.844 18.122 27.960 1.00 66.79 H new -ATOM 0 HA ASP A 129 -0.166 17.911 30.525 1.00 68.26 H new -ATOM 0 HB2 ASP A 129 -0.734 19.731 28.943 1.00 69.87 H new -ATOM 0 HB3 ASP A 129 -1.596 18.589 27.903 1.00 69.87 H new -ATOM 872 N ASN A 130 -1.770 15.945 28.377 1.00 69.60 N -ATOM 873 CA ASN A 130 -2.568 14.723 28.283 1.00 70.01 C -ATOM 874 C ASN A 130 -1.904 13.806 27.252 1.00 70.92 C -ATOM 875 O ASN A 130 -1.938 14.072 26.052 1.00 71.04 O -ATOM 876 CB ASN A 130 -4.001 15.052 27.854 1.00 69.14 C -ATOM 877 CG ASN A 130 -4.963 13.907 28.106 1.00 69.70 C -ATOM 878 OD1 ASN A 130 -4.605 12.736 27.982 1.00 71.58 O -ATOM 879 ND2 ASN A 130 -6.201 14.242 28.444 1.00 70.70 N -ATOM 0 H ASN A 130 -1.611 16.402 27.502 1.00 69.60 H new -ATOM 0 HA ASN A 130 -2.616 14.225 29.263 1.00 70.01 H new -ATOM 0 HB2 ASN A 130 -4.347 15.943 28.398 1.00 69.14 H new -ATOM 0 HB3 ASN A 130 -4.010 15.305 26.784 1.00 69.14 H new -ATOM 0 HD21 ASN A 130 -6.884 13.531 28.609 1.00 70.70 H new -ATOM 0 HD22 ASN A 130 -6.451 15.206 28.534 1.00 70.70 H new -ATOM 880 N GLU A 131 -1.303 12.724 27.735 1.00 71.96 N -ATOM 881 CA GLU A 131 -0.593 11.774 26.886 1.00 72.57 C -ATOM 882 C GLU A 131 -1.491 10.763 26.167 1.00 72.22 C -ATOM 883 O GLU A 131 -1.288 10.485 24.986 1.00 70.98 O -ATOM 884 CB GLU A 131 0.455 11.046 27.728 1.00 72.14 C -ATOM 885 CG GLU A 131 1.428 10.205 26.945 1.00 74.49 C -ATOM 886 CD GLU A 131 2.515 9.615 27.829 1.00 76.05 C -ATOM 887 OE1 GLU A 131 2.180 9.061 28.899 1.00 77.08 O -ATOM 888 OE2 GLU A 131 3.704 9.696 27.453 1.00 76.66 O -ATOM 0 H GLU A 131 -1.294 12.486 28.706 1.00 71.96 H new -ATOM 0 HA GLU A 131 -0.124 12.361 26.083 1.00 72.57 H new -ATOM 0 HB2 GLU A 131 1.021 11.791 28.307 1.00 72.14 H new -ATOM 0 HB3 GLU A 131 -0.063 10.401 28.453 1.00 72.14 H new -ATOM 0 HG2 GLU A 131 0.885 9.392 26.441 1.00 74.49 H new -ATOM 0 HG3 GLU A 131 1.890 10.819 26.158 1.00 74.49 H new -ATOM 889 N GLU A 132 -2.483 10.223 26.872 1.00 72.25 N -ATOM 890 CA GLU A 132 -3.389 9.245 26.277 1.00 72.22 C -ATOM 891 C GLU A 132 -4.212 9.889 25.172 1.00 71.46 C -ATOM 892 O GLU A 132 -4.491 9.261 24.153 1.00 70.82 O -ATOM 893 CB GLU A 132 -4.362 8.671 27.313 1.00 74.47 C -ATOM 894 CG GLU A 132 -3.819 8.519 28.725 1.00 79.65 C -ATOM 895 CD GLU A 132 -2.490 7.791 28.780 1.00 82.54 C -ATOM 896 OE1 GLU A 132 -2.345 6.758 28.083 1.00 83.93 O -ATOM 897 OE2 GLU A 132 -1.597 8.250 29.531 1.00 83.42 O -ATOM 0 H GLU A 132 -2.675 10.440 27.829 1.00 72.25 H new -ATOM 0 HA GLU A 132 -2.763 8.435 25.875 1.00 72.22 H new -ATOM 0 HB2 GLU A 132 -5.250 9.319 27.351 1.00 74.47 H new -ATOM 0 HB3 GLU A 132 -4.699 7.684 26.963 1.00 74.47 H new -ATOM 0 HG2 GLU A 132 -3.702 9.516 29.175 1.00 79.65 H new -ATOM 0 HG3 GLU A 132 -4.553 7.974 29.336 1.00 79.65 H new -ATOM 898 N THR A 133 -4.612 11.140 25.382 1.00 69.99 N -ATOM 899 CA THR A 133 -5.423 11.837 24.391 1.00 68.96 C -ATOM 900 C THR A 133 -4.616 12.200 23.145 1.00 67.20 C -ATOM 901 O THR A 133 -5.093 12.065 22.022 1.00 67.74 O -ATOM 902 CB THR A 133 -6.054 13.113 24.992 1.00 69.03 C -ATOM 903 OG1 THR A 133 -6.923 12.747 26.070 1.00 69.99 O -ATOM 904 CG2 THR A 133 -6.867 13.863 23.939 1.00 70.01 C -ATOM 0 H THR A 133 -4.396 11.674 26.200 1.00 69.99 H new -ATOM 0 HA THR A 133 -6.223 11.144 24.091 1.00 68.96 H new -ATOM 0 HB THR A 133 -5.246 13.766 25.352 1.00 69.03 H new -ATOM 0 HG1 THR A 133 -7.566 13.492 26.248 1.00 69.99 H new -ATOM 0 HG21 THR A 133 -7.306 14.766 24.388 1.00 70.01 H new -ATOM 0 HG22 THR A 133 -6.210 14.151 23.105 1.00 70.01 H new -ATOM 0 HG23 THR A 133 -7.671 13.213 23.564 1.00 70.01 H new -ATOM 905 N PHE A 134 -3.388 12.651 23.351 1.00 65.10 N -ATOM 906 CA PHE A 134 -2.523 13.033 22.247 1.00 62.64 C -ATOM 907 C PHE A 134 -2.195 11.837 21.335 1.00 61.27 C -ATOM 908 O PHE A 134 -1.935 12.002 20.142 1.00 61.12 O -ATOM 909 CB PHE A 134 -1.235 13.636 22.799 1.00 61.44 C -ATOM 910 CG PHE A 134 -0.389 14.299 21.766 1.00 61.51 C -ATOM 911 CD1 PHE A 134 -0.786 15.507 21.200 1.00 61.39 C -ATOM 912 CD2 PHE A 134 0.815 13.721 21.359 1.00 61.60 C -ATOM 913 CE1 PHE A 134 0.004 16.134 20.248 1.00 61.24 C -ATOM 914 CE2 PHE A 134 1.614 14.336 20.408 1.00 60.70 C -ATOM 915 CZ PHE A 134 1.212 15.547 19.849 1.00 61.90 C -ATOM 0 H PHE A 134 -2.976 12.759 24.256 1.00 65.10 H new -ATOM 0 HA PHE A 134 -3.056 13.777 21.637 1.00 62.64 H new -ATOM 0 HB2 PHE A 134 -1.489 14.370 23.577 1.00 61.44 H new -ATOM 0 HB3 PHE A 134 -0.649 12.842 23.285 1.00 61.44 H new -ATOM 0 HD1 PHE A 134 -1.735 15.969 21.511 1.00 61.39 H new -ATOM 0 HD2 PHE A 134 1.134 12.765 21.799 1.00 61.60 H new -ATOM 0 HE1 PHE A 134 -0.317 17.089 19.807 1.00 61.24 H new -ATOM 0 HE2 PHE A 134 2.561 13.870 20.096 1.00 60.70 H new -ATOM 0 HZ PHE A 134 1.842 16.042 19.095 1.00 61.90 H new -ATOM 916 N LEU A 135 -2.209 10.632 21.891 1.00 58.74 N -ATOM 917 CA LEU A 135 -1.913 9.456 21.091 1.00 57.06 C -ATOM 918 C LEU A 135 -3.160 8.899 20.426 1.00 55.82 C -ATOM 919 O LEU A 135 -3.118 8.469 19.273 1.00 54.87 O -ATOM 920 CB LEU A 135 -1.242 8.382 21.945 1.00 56.93 C -ATOM 921 CG LEU A 135 0.199 8.694 22.354 1.00 56.98 C -ATOM 922 CD1 LEU A 135 0.818 7.462 22.979 1.00 59.46 C -ATOM 923 CD2 LEU A 135 1.013 9.115 21.139 1.00 59.28 C -ATOM 0 H LEU A 135 -2.414 10.451 22.853 1.00 58.74 H new -ATOM 0 HA LEU A 135 -1.219 9.764 20.295 1.00 57.06 H new -ATOM 0 HB2 LEU A 135 -1.841 8.230 22.855 1.00 56.93 H new -ATOM 0 HB3 LEU A 135 -1.253 7.432 21.390 1.00 56.93 H new -ATOM 0 HG LEU A 135 0.197 9.519 23.081 1.00 56.98 H new -ATOM 0 HD11 LEU A 135 1.854 7.682 23.275 1.00 59.46 H new -ATOM 0 HD12 LEU A 135 0.238 7.170 23.867 1.00 59.46 H new -ATOM 0 HD13 LEU A 135 0.812 6.638 22.250 1.00 59.46 H new -ATOM 0 HD21 LEU A 135 2.046 9.336 21.447 1.00 59.28 H new -ATOM 0 HD22 LEU A 135 1.018 8.300 20.400 1.00 59.28 H new -ATOM 0 HD23 LEU A 135 0.565 10.014 20.690 1.00 59.28 H new -ATOM 924 N LYS A 136 -4.272 8.913 21.150 1.00 54.55 N -ATOM 925 CA LYS A 136 -5.523 8.425 20.600 1.00 54.98 C -ATOM 926 C LYS A 136 -5.914 9.240 19.376 1.00 55.79 C -ATOM 927 O LYS A 136 -6.529 8.709 18.456 1.00 56.18 O -ATOM 928 CB LYS A 136 -6.645 8.495 21.642 1.00 54.51 C -ATOM 929 CG LYS A 136 -6.687 7.315 22.600 1.00 55.08 C -ATOM 930 CD LYS A 136 -7.713 7.528 23.714 1.00 56.25 C -ATOM 0 H LYS A 136 -4.329 9.247 22.091 1.00 54.55 H new -ATOM 0 HA LYS A 136 -5.378 7.374 20.309 1.00 54.98 H new -ATOM 0 HB2 LYS A 136 -6.530 9.421 22.225 1.00 54.51 H new -ATOM 0 HB3 LYS A 136 -7.611 8.562 21.119 1.00 54.51 H new -ATOM 0 HG2 LYS A 136 -6.934 6.399 22.044 1.00 55.08 H new -ATOM 0 HG3 LYS A 136 -5.691 7.165 23.042 1.00 55.08 H new -ATOM 931 N LYS A 137 -5.561 10.524 19.360 1.00 55.88 N -ATOM 932 CA LYS A 137 -5.911 11.379 18.229 1.00 56.63 C -ATOM 933 C LYS A 137 -5.029 11.060 17.024 1.00 56.52 C -ATOM 934 O LYS A 137 -5.446 11.220 15.876 1.00 56.46 O -ATOM 935 CB LYS A 137 -5.773 12.859 18.606 1.00 56.78 C -ATOM 936 CG LYS A 137 -4.340 13.333 18.761 1.00 59.71 C -ATOM 0 H LYS A 137 -5.052 10.980 20.090 1.00 55.88 H new -ATOM 0 HA LYS A 137 -6.960 11.182 17.962 1.00 56.63 H new -ATOM 0 HB2 LYS A 137 -6.267 13.469 17.836 1.00 56.78 H new -ATOM 0 HB3 LYS A 137 -6.310 13.036 19.550 1.00 56.78 H new -ATOM 937 N TYR A 138 -3.805 10.620 17.295 1.00 55.41 N -ATOM 938 CA TYR A 138 -2.876 10.252 16.238 1.00 55.89 C -ATOM 939 C TYR A 138 -3.435 9.010 15.546 1.00 55.27 C -ATOM 940 O TYR A 138 -3.546 8.974 14.323 1.00 55.16 O -ATOM 941 CB TYR A 138 -1.494 9.952 16.820 1.00 58.12 C -ATOM 942 CG TYR A 138 -0.543 9.256 15.863 1.00 61.53 C -ATOM 943 CD1 TYR A 138 0.138 9.966 14.864 1.00 62.45 C -ATOM 944 CD2 TYR A 138 -0.334 7.873 15.948 1.00 62.14 C -ATOM 945 CE1 TYR A 138 1.007 9.308 13.973 1.00 62.99 C -ATOM 946 CE2 TYR A 138 0.523 7.212 15.069 1.00 62.30 C -ATOM 947 CZ TYR A 138 1.189 7.927 14.088 1.00 63.09 C -ATOM 948 OH TYR A 138 2.029 7.255 13.231 1.00 61.87 O -ATOM 0 H TYR A 138 -3.442 10.512 18.221 1.00 55.41 H new -ATOM 0 HA TYR A 138 -2.766 11.080 15.522 1.00 55.89 H new -ATOM 0 HB2 TYR A 138 -1.036 10.897 17.149 1.00 58.12 H new -ATOM 0 HB3 TYR A 138 -1.616 9.325 17.716 1.00 58.12 H new -ATOM 0 HD1 TYR A 138 -0.009 11.053 14.775 1.00 62.45 H new -ATOM 0 HD2 TYR A 138 -0.857 7.296 16.725 1.00 62.14 H new -ATOM 0 HE1 TYR A 138 1.538 9.875 13.194 1.00 62.99 H new -ATOM 0 HE2 TYR A 138 0.670 6.125 15.155 1.00 62.30 H new -ATOM 0 HH TYR A 138 2.765 7.866 12.938 1.00 61.87 H new -ATOM 949 N LEU A 139 -3.805 8.000 16.329 1.00 53.76 N -ATOM 950 CA LEU A 139 -4.360 6.782 15.757 1.00 53.46 C -ATOM 951 C LEU A 139 -5.612 7.107 14.948 1.00 52.79 C -ATOM 952 O LEU A 139 -5.783 6.624 13.826 1.00 53.79 O -ATOM 953 CB LEU A 139 -4.723 5.768 16.846 1.00 53.67 C -ATOM 954 CG LEU A 139 -3.648 5.173 17.755 1.00 54.88 C -ATOM 955 CD1 LEU A 139 -4.340 4.209 18.700 1.00 56.50 C -ATOM 956 CD2 LEU A 139 -2.573 4.441 16.964 1.00 54.31 C -ATOM 0 H LEU A 139 -3.733 8.001 17.326 1.00 53.76 H new -ATOM 0 HA LEU A 139 -3.591 6.341 15.105 1.00 53.46 H new -ATOM 0 HB2 LEU A 139 -5.468 6.248 17.498 1.00 53.67 H new -ATOM 0 HB3 LEU A 139 -5.226 4.926 16.348 1.00 53.67 H new -ATOM 0 HG LEU A 139 -3.143 5.983 18.302 1.00 54.88 H new -ATOM 0 HD11 LEU A 139 -3.597 3.758 19.374 1.00 56.50 H new -ATOM 0 HD12 LEU A 139 -5.090 4.752 19.294 1.00 56.50 H new -ATOM 0 HD13 LEU A 139 -4.836 3.417 18.119 1.00 56.50 H new -ATOM 0 HD21 LEU A 139 -1.823 4.031 17.656 1.00 54.31 H new -ATOM 0 HD22 LEU A 139 -3.032 3.620 16.393 1.00 54.31 H new -ATOM 0 HD23 LEU A 139 -2.086 5.142 16.270 1.00 54.31 H new -ATOM 957 N TYR A 140 -6.487 7.915 15.534 1.00 50.89 N -ATOM 958 CA TYR A 140 -7.732 8.317 14.893 1.00 48.92 C -ATOM 959 C TYR A 140 -7.479 8.972 13.520 1.00 48.29 C -ATOM 960 O TYR A 140 -8.040 8.545 12.513 1.00 46.94 O -ATOM 961 CB TYR A 140 -8.493 9.282 15.833 1.00 48.89 C -ATOM 962 CG TYR A 140 -9.645 10.053 15.214 1.00 48.51 C -ATOM 963 CD1 TYR A 140 -10.884 9.455 15.002 1.00 48.65 C -ATOM 964 CD2 TYR A 140 -9.473 11.376 14.792 1.00 50.36 C -ATOM 965 CE1 TYR A 140 -11.926 10.157 14.371 1.00 50.36 C -ATOM 966 CE2 TYR A 140 -10.509 12.088 14.160 1.00 49.01 C -ATOM 967 CZ TYR A 140 -11.726 11.475 13.951 1.00 49.80 C -ATOM 968 OH TYR A 140 -12.735 12.164 13.300 1.00 48.33 O -ATOM 0 H TYR A 140 -6.356 8.301 16.447 1.00 50.89 H new -ATOM 0 HA TYR A 140 -8.343 7.421 14.711 1.00 48.92 H new -ATOM 0 HB2 TYR A 140 -8.883 8.701 16.682 1.00 48.89 H new -ATOM 0 HB3 TYR A 140 -7.773 10.006 16.242 1.00 48.89 H new -ATOM 0 HD1 TYR A 140 -11.050 8.419 15.333 1.00 48.65 H new -ATOM 0 HD2 TYR A 140 -8.505 11.871 14.958 1.00 50.36 H new -ATOM 0 HE1 TYR A 140 -12.898 9.669 14.208 1.00 50.36 H new -ATOM 0 HE2 TYR A 140 -10.349 13.127 13.835 1.00 49.01 H new -ATOM 0 HH TYR A 140 -13.532 11.569 13.196 1.00 48.33 H new -ATOM 969 N GLU A 141 -6.621 9.987 13.476 1.00 48.27 N -ATOM 970 CA GLU A 141 -6.346 10.702 12.229 1.00 50.92 C -ATOM 971 C GLU A 141 -5.698 9.850 11.131 1.00 51.01 C -ATOM 972 O GLU A 141 -5.799 10.182 9.949 1.00 50.86 O -ATOM 973 CB GLU A 141 -5.480 11.941 12.512 1.00 53.06 C -ATOM 974 CG GLU A 141 -6.134 12.965 13.462 1.00 58.30 C -ATOM 975 CD GLU A 141 -7.212 13.827 12.795 1.00 60.86 C -ATOM 976 OE1 GLU A 141 -7.801 13.393 11.775 1.00 61.60 O -ATOM 977 OE2 GLU A 141 -7.477 14.940 13.308 1.00 61.59 O -ATOM 0 H GLU A 141 -6.115 10.327 14.269 1.00 48.27 H new -ATOM 0 HA GLU A 141 -7.330 10.996 11.834 1.00 50.92 H new -ATOM 0 HB2 GLU A 141 -4.523 11.614 12.945 1.00 53.06 H new -ATOM 0 HB3 GLU A 141 -5.248 12.438 11.558 1.00 53.06 H new -ATOM 0 HG2 GLU A 141 -6.581 12.429 14.312 1.00 58.30 H new -ATOM 0 HG3 GLU A 141 -5.353 13.623 13.871 1.00 58.30 H new -ATOM 978 N ILE A 142 -5.035 8.764 11.525 1.00 48.90 N -ATOM 979 CA ILE A 142 -4.394 7.871 10.582 1.00 47.95 C -ATOM 980 C ILE A 142 -5.398 6.816 10.129 1.00 47.52 C -ATOM 981 O ILE A 142 -5.527 6.533 8.938 1.00 47.96 O -ATOM 982 CB ILE A 142 -3.175 7.149 11.215 1.00 49.28 C -ATOM 983 CG1 ILE A 142 -2.158 8.174 11.711 1.00 49.48 C -ATOM 984 CG2 ILE A 142 -2.497 6.251 10.181 1.00 48.06 C -ATOM 985 CD1 ILE A 142 -1.532 9.002 10.617 1.00 51.36 C -ATOM 0 H ILE A 142 -4.934 8.492 12.482 1.00 48.90 H new -ATOM 0 HA ILE A 142 -4.042 8.474 9.732 1.00 47.95 H new -ATOM 0 HB ILE A 142 -3.535 6.540 12.058 1.00 49.28 H new -ATOM 0 HG12 ILE A 142 -2.652 8.847 12.428 1.00 49.48 H new -ATOM 0 HG13 ILE A 142 -1.362 7.649 12.259 1.00 49.48 H new -ATOM 0 HG21 ILE A 142 -1.636 5.746 10.642 1.00 48.06 H new -ATOM 0 HG22 ILE A 142 -3.214 5.498 9.822 1.00 48.06 H new -ATOM 0 HG23 ILE A 142 -2.153 6.862 9.334 1.00 48.06 H new -ATOM 0 HD11 ILE A 142 -0.816 9.711 11.057 1.00 51.36 H new -ATOM 0 HD12 ILE A 142 -1.007 8.341 9.912 1.00 51.36 H new -ATOM 0 HD13 ILE A 142 -2.316 9.558 10.083 1.00 51.36 H new -ATOM 986 N ALA A 143 -6.123 6.240 11.077 1.00 45.18 N -ATOM 987 CA ALA A 143 -7.084 5.208 10.737 1.00 44.79 C -ATOM 988 C ALA A 143 -8.217 5.676 9.816 1.00 44.92 C -ATOM 989 O ALA A 143 -8.668 4.918 8.955 1.00 43.09 O -ATOM 990 CB ALA A 143 -7.660 4.604 12.007 1.00 42.15 C -ATOM 0 H ALA A 143 -6.066 6.462 12.050 1.00 45.18 H new -ATOM 0 HA ALA A 143 -6.528 4.452 10.164 1.00 44.79 H new -ATOM 0 HB1 ALA A 143 -8.388 3.822 11.744 1.00 42.15 H new -ATOM 0 HB2 ALA A 143 -6.849 4.163 12.605 1.00 42.15 H new -ATOM 0 HB3 ALA A 143 -8.161 5.389 12.593 1.00 42.15 H new -ATOM 991 N ARG A 144 -8.687 6.909 10.005 1.00 46.68 N -ATOM 992 CA ARG A 144 -9.782 7.438 9.186 1.00 47.16 C -ATOM 993 C ARG A 144 -9.337 7.789 7.762 1.00 46.21 C -ATOM 994 O ARG A 144 -10.136 7.735 6.839 1.00 46.08 O -ATOM 995 CB ARG A 144 -10.409 8.663 9.860 1.00 46.84 C -ATOM 996 CG ARG A 144 -9.488 9.853 9.974 1.00 50.80 C -ATOM 997 CD ARG A 144 -9.964 10.806 11.059 1.00 53.18 C -ATOM 998 NE ARG A 144 -11.286 11.351 10.778 1.00 54.54 N -ATOM 999 CZ ARG A 144 -11.509 12.616 10.440 1.00 55.35 C -ATOM 1000 NH1 ARG A 144 -10.495 13.471 10.338 1.00 53.77 N -ATOM 1001 NH2 ARG A 144 -12.747 13.025 10.204 1.00 55.29 N -ATOM 0 H ARG A 144 -8.339 7.543 10.696 1.00 46.68 H new -ATOM 0 HA ARG A 144 -10.534 6.639 9.103 1.00 47.16 H new -ATOM 0 HB2 ARG A 144 -11.303 8.960 9.293 1.00 46.84 H new -ATOM 0 HB3 ARG A 144 -10.747 8.379 10.868 1.00 46.84 H new -ATOM 0 HG2 ARG A 144 -8.467 9.512 10.202 1.00 50.80 H new -ATOM 0 HG3 ARG A 144 -9.443 10.381 9.010 1.00 50.80 H new -ATOM 0 HD2 ARG A 144 -9.985 10.278 12.024 1.00 53.18 H new -ATOM 0 HD3 ARG A 144 -9.244 11.631 11.160 1.00 53.18 H new -ATOM 0 HE ARG A 144 -12.072 10.736 10.844 1.00 54.54 H new -ATOM 0 HH11 ARG A 144 -9.561 13.162 10.516 1.00 53.77 H new -ATOM 0 HH12 ARG A 144 -10.667 14.423 10.083 1.00 53.77 H new -ATOM 0 HH21 ARG A 144 -13.509 12.382 10.281 1.00 55.29 H new -ATOM 0 HH22 ARG A 144 -12.919 13.977 9.949 1.00 55.29 H new -ATOM 1002 N ARG A 145 -8.069 8.142 7.586 1.00 46.56 N -ATOM 1003 CA ARG A 145 -7.560 8.466 6.258 1.00 48.79 C -ATOM 1004 C ARG A 145 -7.077 7.230 5.509 1.00 49.47 C -ATOM 1005 O ARG A 145 -7.055 7.209 4.278 1.00 49.86 O -ATOM 1006 CB ARG A 145 -6.410 9.464 6.343 1.00 48.91 C -ATOM 1007 CG ARG A 145 -6.860 10.889 6.523 1.00 52.51 C -ATOM 1008 CD ARG A 145 -5.665 11.816 6.632 1.00 57.13 C -ATOM 1009 NE ARG A 145 -6.054 13.203 6.885 1.00 62.52 N -ATOM 1010 CZ ARG A 145 -6.763 13.609 7.937 1.00 65.59 C -ATOM 1011 NH1 ARG A 145 -7.178 12.742 8.852 1.00 66.89 N -ATOM 1012 NH2 ARG A 145 -7.053 14.892 8.081 1.00 68.11 N -ATOM 0 H ARG A 145 -7.395 8.210 8.321 1.00 46.56 H new -ATOM 0 HA ARG A 145 -8.402 8.908 5.705 1.00 48.79 H new -ATOM 0 HB2 ARG A 145 -5.756 9.186 7.183 1.00 48.91 H new -ATOM 0 HB3 ARG A 145 -5.805 9.392 5.427 1.00 48.91 H new -ATOM 0 HG2 ARG A 145 -7.489 11.191 5.673 1.00 52.51 H new -ATOM 0 HG3 ARG A 145 -7.480 10.972 7.428 1.00 52.51 H new -ATOM 0 HD2 ARG A 145 -5.008 11.469 7.443 1.00 57.13 H new -ATOM 0 HD3 ARG A 145 -5.080 11.766 5.702 1.00 57.13 H new -ATOM 0 HE ARG A 145 -5.768 13.895 6.222 1.00 62.52 H new -ATOM 0 HH11 ARG A 145 -6.959 11.771 8.756 1.00 66.89 H new -ATOM 0 HH12 ARG A 145 -7.710 13.060 9.637 1.00 66.89 H new -ATOM 0 HH21 ARG A 145 -6.740 15.555 7.401 1.00 68.11 H new -ATOM 0 HH22 ARG A 145 -7.585 15.199 8.870 1.00 68.11 H new -ATOM 1013 N HIS A 146 -6.689 6.201 6.256 1.00 48.91 N -ATOM 1014 CA HIS A 146 -6.186 4.964 5.670 1.00 45.98 C -ATOM 1015 C HIS A 146 -7.027 3.825 6.201 1.00 44.25 C -ATOM 1016 O HIS A 146 -6.578 3.060 7.033 1.00 44.23 O -ATOM 1017 CB HIS A 146 -4.729 4.762 6.079 1.00 46.24 C -ATOM 1018 CG HIS A 146 -3.807 5.841 5.597 1.00 47.66 C -ATOM 1019 ND1 HIS A 146 -3.389 5.936 4.286 1.00 48.76 N -ATOM 1020 CD2 HIS A 146 -3.205 6.860 6.258 1.00 46.64 C -ATOM 1021 CE1 HIS A 146 -2.566 6.964 4.160 1.00 48.68 C -ATOM 1022 NE2 HIS A 146 -2.439 7.542 5.342 1.00 48.81 N -ATOM 0 H HIS A 146 -6.713 6.201 7.256 1.00 48.91 H new -ATOM 0 HA HIS A 146 -6.243 5.004 4.572 1.00 45.98 H new -ATOM 0 HB2 HIS A 146 -4.671 4.707 7.176 1.00 46.24 H new -ATOM 0 HB3 HIS A 146 -4.380 3.794 5.689 1.00 46.24 H new -ATOM 0 HD2 HIS A 146 -3.310 7.097 7.327 1.00 46.64 H new -ATOM 0 HE1 HIS A 146 -2.072 7.283 3.231 1.00 48.68 H new -ATOM 0 HE2 HIS A 146 -1.877 8.345 5.538 1.00 48.81 H new -ATOM 1023 N PRO A 147 -8.266 3.698 5.714 1.00 44.45 N -ATOM 1024 CA PRO A 147 -9.204 2.649 6.141 1.00 42.66 C -ATOM 1025 C PRO A 147 -8.736 1.197 6.107 1.00 42.74 C -ATOM 1026 O PRO A 147 -9.434 0.309 6.634 1.00 41.34 O -ATOM 1027 CB PRO A 147 -10.435 2.901 5.261 1.00 43.44 C -ATOM 1028 CG PRO A 147 -9.861 3.632 4.046 1.00 43.14 C -ATOM 1029 CD PRO A 147 -8.859 4.557 4.671 1.00 43.48 C -ATOM 0 HA PRO A 147 -9.378 2.739 7.223 1.00 42.66 H new -ATOM 0 HB2 PRO A 147 -10.926 1.960 4.973 1.00 43.44 H new -ATOM 0 HB3 PRO A 147 -11.188 3.511 5.782 1.00 43.44 H new -ATOM 0 HG2 PRO A 147 -9.390 2.938 3.334 1.00 43.14 H new -ATOM 0 HG3 PRO A 147 -10.637 4.181 3.493 1.00 43.14 H new -ATOM 0 HD2 PRO A 147 -8.108 4.903 3.945 1.00 43.48 H new -ATOM 0 HD3 PRO A 147 -9.334 5.454 5.096 1.00 43.48 H new -ATOM 1030 N TYR A 148 -7.577 0.942 5.497 1.00 41.66 N -ATOM 1031 CA TYR A 148 -7.035 -0.425 5.439 1.00 41.10 C -ATOM 1032 C TYR A 148 -5.676 -0.569 6.128 1.00 39.97 C -ATOM 1033 O TYR A 148 -5.007 -1.597 5.990 1.00 38.22 O -ATOM 1034 CB TYR A 148 -6.897 -0.912 3.985 1.00 42.03 C -ATOM 1035 CG TYR A 148 -8.208 -1.030 3.243 1.00 42.58 C -ATOM 1036 CD1 TYR A 148 -8.794 0.085 2.636 1.00 42.56 C -ATOM 1037 CD2 TYR A 148 -8.889 -2.240 3.195 1.00 40.17 C -ATOM 1038 CE1 TYR A 148 -10.031 -0.010 2.001 1.00 42.70 C -ATOM 1039 CE2 TYR A 148 -10.123 -2.348 2.574 1.00 42.66 C -ATOM 1040 CZ TYR A 148 -10.694 -1.231 1.977 1.00 44.74 C -ATOM 1041 OH TYR A 148 -11.931 -1.340 1.365 1.00 47.04 O -ATOM 0 H TYR A 148 -7.011 1.635 5.050 1.00 41.66 H new -ATOM 0 HA TYR A 148 -7.763 -1.045 5.983 1.00 41.10 H new -ATOM 0 HB2 TYR A 148 -6.241 -0.218 3.439 1.00 42.03 H new -ATOM 0 HB3 TYR A 148 -6.399 -1.893 3.985 1.00 42.03 H new -ATOM 0 HD1 TYR A 148 -8.271 1.052 2.660 1.00 42.56 H new -ATOM 0 HD2 TYR A 148 -8.440 -3.130 3.659 1.00 40.17 H new -ATOM 0 HE1 TYR A 148 -10.479 0.874 1.523 1.00 42.70 H new -ATOM 0 HE2 TYR A 148 -10.648 -3.314 2.554 1.00 42.66 H new -ATOM 0 HH TYR A 148 -12.259 -2.282 1.440 1.00 47.04 H new -ATOM 1042 N PHE A 149 -5.249 0.445 6.867 1.00 37.67 N -ATOM 1043 CA PHE A 149 -3.963 0.338 7.535 1.00 39.13 C -ATOM 1044 C PHE A 149 -3.909 -0.971 8.367 1.00 38.71 C -ATOM 1045 O PHE A 149 -4.882 -1.342 9.022 1.00 37.78 O -ATOM 1046 CB PHE A 149 -3.730 1.560 8.423 1.00 36.30 C -ATOM 1047 CG PHE A 149 -2.273 1.854 8.689 1.00 34.09 C -ATOM 1048 CD1 PHE A 149 -1.548 1.091 9.594 1.00 35.12 C -ATOM 1049 CD2 PHE A 149 -1.632 2.893 8.036 1.00 32.42 C -ATOM 1050 CE1 PHE A 149 -0.202 1.365 9.844 1.00 31.82 C -ATOM 1051 CE2 PHE A 149 -0.292 3.178 8.276 1.00 33.99 C -ATOM 1052 CZ PHE A 149 0.424 2.412 9.182 1.00 35.85 C -ATOM 0 H PHE A 149 -5.743 1.302 7.013 1.00 37.67 H new -ATOM 0 HA PHE A 149 -3.163 0.304 6.781 1.00 39.13 H new -ATOM 0 HB2 PHE A 149 -4.191 2.439 7.948 1.00 36.30 H new -ATOM 0 HB3 PHE A 149 -4.244 1.407 9.383 1.00 36.30 H new -ATOM 0 HD1 PHE A 149 -2.040 0.260 10.121 1.00 35.12 H new -ATOM 0 HD2 PHE A 149 -2.193 3.504 7.314 1.00 32.42 H new -ATOM 0 HE1 PHE A 149 0.361 0.753 10.564 1.00 31.82 H new -ATOM 0 HE2 PHE A 149 0.198 4.009 7.748 1.00 33.99 H new -ATOM 0 HZ PHE A 149 1.484 2.633 9.376 1.00 35.85 H new -ATOM 1053 N TYR A 150 -2.779 -1.673 8.301 1.00 38.39 N -ATOM 1054 CA TYR A 150 -2.564 -2.933 9.028 1.00 38.80 C -ATOM 1055 C TYR A 150 -2.598 -2.608 10.540 1.00 39.26 C -ATOM 1056 O TYR A 150 -1.621 -2.104 11.103 1.00 38.77 O -ATOM 1057 CB TYR A 150 -1.202 -3.505 8.597 1.00 38.34 C -ATOM 1058 CG TYR A 150 -0.886 -4.925 9.011 1.00 38.38 C -ATOM 1059 CD1 TYR A 150 -1.894 -5.822 9.363 1.00 38.22 C -ATOM 1060 CD2 TYR A 150 0.438 -5.388 9.001 1.00 39.82 C -ATOM 1061 CE1 TYR A 150 -1.598 -7.148 9.695 1.00 40.92 C -ATOM 1062 CE2 TYR A 150 0.750 -6.717 9.324 1.00 39.71 C -ATOM 1063 CZ TYR A 150 -0.272 -7.590 9.669 1.00 41.65 C -ATOM 1064 OH TYR A 150 0.020 -8.906 9.971 1.00 42.19 O -ATOM 0 H TYR A 150 -1.994 -1.391 7.750 1.00 38.39 H new -ATOM 0 HA TYR A 150 -3.338 -3.683 8.809 1.00 38.80 H new -ATOM 0 HB2 TYR A 150 -1.140 -3.448 7.500 1.00 38.34 H new -ATOM 0 HB3 TYR A 150 -0.415 -2.850 8.998 1.00 38.34 H new -ATOM 0 HD1 TYR A 150 -2.940 -5.481 9.380 1.00 38.22 H new -ATOM 0 HD2 TYR A 150 1.249 -4.694 8.734 1.00 39.82 H new -ATOM 0 HE1 TYR A 150 -2.405 -7.840 9.975 1.00 40.92 H new -ATOM 0 HE2 TYR A 150 1.794 -7.063 9.304 1.00 39.71 H new -ATOM 0 HH TYR A 150 1.003 -9.002 10.129 1.00 42.19 H new -ATOM 1065 N ALA A 151 -3.744 -2.882 11.166 1.00 39.81 N -ATOM 1066 CA ALA A 151 -3.991 -2.592 12.583 1.00 42.26 C -ATOM 1067 C ALA A 151 -2.821 -2.867 13.523 1.00 43.62 C -ATOM 1068 O ALA A 151 -2.315 -1.955 14.189 1.00 41.78 O -ATOM 1069 CB ALA A 151 -5.225 -3.344 13.056 1.00 39.33 C -ATOM 0 H ALA A 151 -4.523 -3.309 10.707 1.00 39.81 H new -ATOM 0 HA ALA A 151 -4.145 -1.504 12.631 1.00 42.26 H new -ATOM 0 HB1 ALA A 151 -5.405 -3.123 14.118 1.00 39.33 H new -ATOM 0 HB2 ALA A 151 -6.097 -3.029 12.464 1.00 39.33 H new -ATOM 0 HB3 ALA A 151 -5.067 -4.425 12.929 1.00 39.33 H new -ATOM 1070 N PRO A 152 -2.366 -4.124 13.586 1.00 46.22 N -ATOM 1071 CA PRO A 152 -1.244 -4.424 14.482 1.00 47.05 C -ATOM 1072 C PRO A 152 -0.052 -3.503 14.276 1.00 48.59 C -ATOM 1073 O PRO A 152 0.591 -3.092 15.247 1.00 51.01 O -ATOM 1074 CB PRO A 152 -0.931 -5.874 14.162 1.00 47.92 C -ATOM 1075 CG PRO A 152 -2.302 -6.435 13.842 1.00 47.89 C -ATOM 1076 CD PRO A 152 -2.904 -5.354 12.973 1.00 46.34 C -ATOM 0 HA PRO A 152 -1.493 -4.263 15.541 1.00 47.05 H new -ATOM 0 HB2 PRO A 152 -0.240 -5.967 13.311 1.00 47.92 H new -ATOM 0 HB3 PRO A 152 -0.464 -6.391 15.013 1.00 47.92 H new -ATOM 0 HG2 PRO A 152 -2.237 -7.397 13.313 1.00 47.89 H new -ATOM 0 HG3 PRO A 152 -2.896 -6.608 14.751 1.00 47.89 H new -ATOM 0 HD2 PRO A 152 -2.599 -5.456 11.921 1.00 46.34 H new -ATOM 0 HD3 PRO A 152 -4.004 -5.376 12.993 1.00 46.34 H new -ATOM 1077 N GLU A 153 0.238 -3.165 13.021 1.00 47.82 N -ATOM 1078 CA GLU A 153 1.365 -2.288 12.705 1.00 46.54 C -ATOM 1079 C GLU A 153 1.103 -0.831 13.076 1.00 46.48 C -ATOM 1080 O GLU A 153 2.040 -0.062 13.324 1.00 45.20 O -ATOM 1081 CB GLU A 153 1.706 -2.371 11.214 1.00 47.75 C -ATOM 1082 CG GLU A 153 2.510 -3.608 10.806 1.00 48.88 C -ATOM 1083 CD GLU A 153 3.890 -3.645 11.426 1.00 50.08 C -ATOM 1084 OE1 GLU A 153 4.672 -2.693 11.231 1.00 51.76 O -ATOM 1085 OE2 GLU A 153 4.199 -4.638 12.116 1.00 54.21 O -ATOM 0 H GLU A 153 -0.279 -3.477 12.224 1.00 47.82 H new -ATOM 0 HA GLU A 153 2.212 -2.642 13.310 1.00 46.54 H new -ATOM 0 HB2 GLU A 153 0.770 -2.353 10.637 1.00 47.75 H new -ATOM 0 HB3 GLU A 153 2.275 -1.473 10.932 1.00 47.75 H new -ATOM 0 HG2 GLU A 153 1.957 -4.512 11.101 1.00 48.88 H new -ATOM 0 HG3 GLU A 153 2.605 -3.632 9.710 1.00 48.88 H new -ATOM 1086 N LEU A 154 -0.165 -0.438 13.093 1.00 45.90 N -ATOM 1087 CA LEU A 154 -0.492 0.930 13.456 1.00 47.06 C -ATOM 1088 C LEU A 154 -0.123 1.095 14.935 1.00 47.19 C -ATOM 1089 O LEU A 154 0.391 2.136 15.349 1.00 47.44 O -ATOM 1090 CB LEU A 154 -1.984 1.213 13.211 1.00 46.57 C -ATOM 1091 CG LEU A 154 -2.502 2.607 13.590 1.00 44.83 C -ATOM 1092 CD1 LEU A 154 -1.505 3.643 13.125 1.00 42.76 C -ATOM 1093 CD2 LEU A 154 -3.892 2.847 12.993 1.00 42.45 C -ATOM 0 H LEU A 154 -0.947 -1.020 12.870 1.00 45.90 H new -ATOM 0 HA LEU A 154 0.067 1.650 12.840 1.00 47.06 H new -ATOM 0 HB2 LEU A 154 -2.192 1.050 12.143 1.00 46.57 H new -ATOM 0 HB3 LEU A 154 -2.569 0.468 13.770 1.00 46.57 H new -ATOM 0 HG LEU A 154 -2.606 2.683 14.682 1.00 44.83 H new -ATOM 0 HD11 LEU A 154 -1.867 4.647 13.392 1.00 42.76 H new -ATOM 0 HD12 LEU A 154 -0.535 3.463 13.610 1.00 42.76 H new -ATOM 0 HD13 LEU A 154 -1.387 3.575 12.034 1.00 42.76 H new -ATOM 0 HD21 LEU A 154 -4.245 3.850 13.276 1.00 42.45 H new -ATOM 0 HD22 LEU A 154 -3.839 2.773 11.897 1.00 42.45 H new -ATOM 0 HD23 LEU A 154 -4.592 2.091 13.377 1.00 42.45 H new -ATOM 1094 N LEU A 155 -0.355 0.054 15.727 1.00 48.73 N -ATOM 1095 CA LEU A 155 0.000 0.114 17.144 1.00 50.64 C -ATOM 1096 C LEU A 155 1.505 0.234 17.308 1.00 51.34 C -ATOM 1097 O LEU A 155 1.980 0.821 18.272 1.00 53.39 O -ATOM 1098 CB LEU A 155 -0.520 -1.115 17.885 1.00 50.65 C -ATOM 1099 CG LEU A 155 -2.041 -1.090 18.023 1.00 50.61 C -ATOM 1100 CD1 LEU A 155 -2.527 -2.251 18.861 1.00 52.56 C -ATOM 1101 CD2 LEU A 155 -2.438 0.232 18.665 1.00 53.78 C -ATOM 0 H LEU A 155 -0.769 -0.806 15.430 1.00 48.73 H new -ATOM 0 HA LEU A 155 -0.474 1.006 17.581 1.00 50.64 H new -ATOM 0 HB2 LEU A 155 -0.215 -2.025 17.347 1.00 50.65 H new -ATOM 0 HB3 LEU A 155 -0.061 -1.163 18.884 1.00 50.65 H new -ATOM 0 HG LEU A 155 -2.505 -1.184 17.030 1.00 50.61 H new -ATOM 0 HD11 LEU A 155 -3.623 -2.210 18.945 1.00 52.56 H new -ATOM 0 HD12 LEU A 155 -2.231 -3.197 18.384 1.00 52.56 H new -ATOM 0 HD13 LEU A 155 -2.081 -2.192 19.865 1.00 52.56 H new -ATOM 0 HD21 LEU A 155 -3.532 0.273 18.775 1.00 53.78 H new -ATOM 0 HD22 LEU A 155 -1.967 0.315 19.656 1.00 53.78 H new -ATOM 0 HD23 LEU A 155 -2.102 1.064 18.029 1.00 53.78 H new -ATOM 1102 N PHE A 156 2.254 -0.304 16.351 1.00 53.29 N -ATOM 1103 CA PHE A 156 3.711 -0.227 16.390 1.00 54.33 C -ATOM 1104 C PHE A 156 4.176 1.185 16.074 1.00 55.40 C -ATOM 1105 O PHE A 156 5.138 1.665 16.665 1.00 57.07 O -ATOM 1106 CB PHE A 156 4.345 -1.185 15.383 1.00 54.41 C -ATOM 1107 CG PHE A 156 5.807 -0.933 15.156 1.00 55.23 C -ATOM 1108 CD1 PHE A 156 6.744 -1.305 16.106 1.00 56.55 C -ATOM 1109 CD2 PHE A 156 6.244 -0.287 14.006 1.00 57.59 C -ATOM 1110 CE1 PHE A 156 8.102 -1.037 15.920 1.00 57.60 C -ATOM 1111 CE2 PHE A 156 7.599 -0.012 13.807 1.00 58.83 C -ATOM 1112 CZ PHE A 156 8.531 -0.390 14.771 1.00 58.85 C -ATOM 0 H PHE A 156 1.885 -0.787 15.557 1.00 53.29 H new -ATOM 0 HA PHE A 156 4.026 -0.510 17.405 1.00 54.33 H new -ATOM 0 HB2 PHE A 156 4.210 -2.218 15.736 1.00 54.41 H new -ATOM 0 HB3 PHE A 156 3.813 -1.101 14.424 1.00 54.41 H new -ATOM 0 HD1 PHE A 156 6.414 -1.819 17.021 1.00 56.55 H new -ATOM 0 HD2 PHE A 156 5.512 0.012 13.241 1.00 57.59 H new -ATOM 0 HE1 PHE A 156 8.832 -1.339 16.686 1.00 57.60 H new -ATOM 0 HE2 PHE A 156 7.929 0.501 12.892 1.00 58.83 H new -ATOM 0 HZ PHE A 156 9.600 -0.177 14.622 1.00 58.85 H new -ATOM 1113 N PHE A 157 3.513 1.849 15.131 1.00 55.80 N -ATOM 1114 CA PHE A 157 3.904 3.214 14.789 1.00 56.47 C -ATOM 1115 C PHE A 157 3.544 4.177 15.925 1.00 55.75 C -ATOM 1116 O PHE A 157 4.260 5.149 16.182 1.00 53.71 O -ATOM 1117 CB PHE A 157 3.234 3.670 13.482 1.00 57.74 C -ATOM 1118 CG PHE A 157 3.821 3.044 12.242 1.00 59.83 C -ATOM 1119 CD1 PHE A 157 3.230 1.927 11.659 1.00 60.86 C -ATOM 1120 CD2 PHE A 157 4.967 3.575 11.651 1.00 61.32 C -ATOM 1121 CE1 PHE A 157 3.769 1.347 10.502 1.00 60.98 C -ATOM 1122 CE2 PHE A 157 5.513 2.996 10.489 1.00 60.95 C -ATOM 1123 CZ PHE A 157 4.910 1.885 9.920 1.00 59.75 C -ATOM 0 H PHE A 157 2.739 1.485 14.613 1.00 55.80 H new -ATOM 0 HA PHE A 157 4.994 3.225 14.643 1.00 56.47 H new -ATOM 0 HB2 PHE A 157 2.161 3.430 13.529 1.00 57.74 H new -ATOM 0 HB3 PHE A 157 3.316 4.764 13.402 1.00 57.74 H new -ATOM 0 HD1 PHE A 157 2.327 1.493 12.113 1.00 60.86 H new -ATOM 0 HD2 PHE A 157 5.450 4.456 12.098 1.00 61.32 H new -ATOM 0 HE1 PHE A 157 3.288 0.465 10.054 1.00 60.98 H new -ATOM 0 HE2 PHE A 157 6.417 3.425 10.033 1.00 60.95 H new -ATOM 0 HZ PHE A 157 5.333 1.431 9.012 1.00 59.75 H new -ATOM 1124 N ALA A 158 2.430 3.901 16.596 1.00 56.25 N -ATOM 1125 CA ALA A 158 1.979 4.725 17.710 1.00 57.21 C -ATOM 1126 C ALA A 158 3.064 4.797 18.797 1.00 57.29 C -ATOM 1127 O ALA A 158 3.409 5.880 19.267 1.00 56.80 O -ATOM 1128 CB ALA A 158 0.694 4.158 18.279 1.00 56.67 C -ATOM 0 H ALA A 158 1.834 3.125 16.390 1.00 56.25 H new -ATOM 0 HA ALA A 158 1.788 5.745 17.347 1.00 57.21 H new -ATOM 0 HB1 ALA A 158 0.357 4.783 19.119 1.00 56.67 H new -ATOM 0 HB2 ALA A 158 -0.080 4.147 17.498 1.00 56.67 H new -ATOM 0 HB3 ALA A 158 0.871 3.132 18.634 1.00 56.67 H new -ATOM 1129 N LYS A 159 3.613 3.651 19.186 1.00 58.08 N -ATOM 1130 CA LYS A 159 4.664 3.639 20.205 1.00 60.60 C -ATOM 1131 C LYS A 159 5.888 4.385 19.727 1.00 60.60 C -ATOM 1132 O LYS A 159 6.568 5.056 20.498 1.00 60.53 O -ATOM 1133 CB LYS A 159 5.080 2.210 20.572 1.00 61.83 C -ATOM 1134 CG LYS A 159 4.346 1.632 21.776 1.00 65.73 C -ATOM 1135 CD LYS A 159 5.012 0.340 22.217 1.00 69.99 C -ATOM 1136 CE LYS A 159 4.464 -0.173 23.535 1.00 70.36 C -ATOM 1137 NZ LYS A 159 5.277 -1.340 23.998 1.00 73.10 N -ATOM 0 H LYS A 159 3.361 2.752 18.829 1.00 58.08 H new -ATOM 0 HA LYS A 159 4.246 4.134 21.094 1.00 60.60 H new -ATOM 0 HB2 LYS A 159 4.908 1.556 19.704 1.00 61.83 H new -ATOM 0 HB3 LYS A 159 6.161 2.196 20.775 1.00 61.83 H new -ATOM 0 HG2 LYS A 159 4.350 2.358 22.602 1.00 65.73 H new -ATOM 0 HG3 LYS A 159 3.293 1.443 21.519 1.00 65.73 H new -ATOM 0 HD2 LYS A 159 4.869 -0.426 21.441 1.00 69.99 H new -ATOM 0 HD3 LYS A 159 6.096 0.503 22.312 1.00 69.99 H new -ATOM 0 HE2 LYS A 159 4.488 0.627 24.290 1.00 70.36 H new -ATOM 0 HE3 LYS A 159 3.412 -0.470 23.415 1.00 70.36 H new -ATOM 0 HZ1 LYS A 159 4.914 -1.676 24.867 1.00 73.10 H new -ATOM 0 HZ2 LYS A 159 5.234 -2.069 23.315 1.00 73.10 H new -ATOM 0 HZ3 LYS A 159 6.228 -1.056 24.122 1.00 73.10 H new -ATOM 1138 N ARG A 160 6.167 4.264 18.442 1.00 61.72 N -ATOM 1139 CA ARG A 160 7.322 4.919 17.874 1.00 63.17 C -ATOM 1140 C ARG A 160 7.051 6.421 17.869 1.00 63.65 C -ATOM 1141 O ARG A 160 7.955 7.238 18.051 1.00 63.31 O -ATOM 1142 CB ARG A 160 7.548 4.384 16.465 1.00 64.55 C -ATOM 1143 CG ARG A 160 8.999 4.259 16.087 1.00 67.51 C -ATOM 1144 CD ARG A 160 9.111 3.627 14.729 1.00 71.20 C -ATOM 1145 NE ARG A 160 10.415 3.854 14.115 1.00 74.01 N -ATOM 1146 CZ ARG A 160 10.714 3.488 12.874 1.00 75.66 C -ATOM 1147 NH1 ARG A 160 9.794 2.880 12.130 1.00 75.51 N -ATOM 1148 NH2 ARG A 160 11.924 3.728 12.375 1.00 77.05 N -ATOM 0 H ARG A 160 5.623 3.733 17.793 1.00 61.72 H new -ATOM 0 HA ARG A 160 8.232 4.722 18.460 1.00 63.17 H new -ATOM 0 HB2 ARG A 160 7.070 3.397 16.377 1.00 64.55 H new -ATOM 0 HB3 ARG A 160 7.048 5.049 15.746 1.00 64.55 H new -ATOM 0 HG2 ARG A 160 9.475 5.251 16.082 1.00 67.51 H new -ATOM 0 HG3 ARG A 160 9.532 3.650 16.832 1.00 67.51 H new -ATOM 0 HD2 ARG A 160 8.933 2.545 14.816 1.00 71.20 H new -ATOM 0 HD3 ARG A 160 8.325 4.031 14.074 1.00 71.20 H new -ATOM 0 HE ARG A 160 11.121 4.309 14.657 1.00 74.01 H new -ATOM 0 HH11 ARG A 160 8.885 2.702 12.506 1.00 75.51 H new -ATOM 0 HH12 ARG A 160 10.012 2.601 11.195 1.00 75.51 H new -ATOM 0 HH21 ARG A 160 12.614 4.186 12.935 1.00 77.05 H new -ATOM 0 HH22 ARG A 160 12.143 3.450 11.440 1.00 77.05 H new -ATOM 1149 N TYR A 161 5.788 6.774 17.673 1.00 64.19 N -ATOM 1150 CA TYR A 161 5.363 8.167 17.663 1.00 64.83 C -ATOM 1151 C TYR A 161 5.568 8.718 19.078 1.00 64.59 C -ATOM 1152 O TYR A 161 6.110 9.814 19.268 1.00 62.87 O -ATOM 1153 CB TYR A 161 3.883 8.236 17.281 1.00 66.68 C -ATOM 1154 CG TYR A 161 3.327 9.622 17.062 1.00 68.40 C -ATOM 1155 CD1 TYR A 161 3.683 10.369 15.941 1.00 69.57 C -ATOM 1156 CD2 TYR A 161 2.405 10.171 17.955 1.00 69.60 C -ATOM 1157 CE1 TYR A 161 3.128 11.631 15.710 1.00 70.59 C -ATOM 1158 CE2 TYR A 161 1.848 11.426 17.735 1.00 70.02 C -ATOM 1159 CZ TYR A 161 2.214 12.147 16.612 1.00 70.81 C -ATOM 1160 OH TYR A 161 1.663 13.382 16.391 1.00 71.99 O -ATOM 0 H TYR A 161 5.047 6.120 17.520 1.00 64.19 H new -ATOM 0 HA TYR A 161 5.941 8.756 16.936 1.00 64.83 H new -ATOM 0 HB2 TYR A 161 3.733 7.652 16.361 1.00 66.68 H new -ATOM 0 HB3 TYR A 161 3.296 7.747 18.072 1.00 66.68 H new -ATOM 0 HD1 TYR A 161 4.412 9.959 15.227 1.00 69.57 H new -ATOM 0 HD2 TYR A 161 2.114 9.600 18.849 1.00 69.60 H new -ATOM 0 HE1 TYR A 161 3.415 12.209 14.819 1.00 70.59 H new -ATOM 0 HE2 TYR A 161 1.122 11.843 18.448 1.00 70.02 H new -ATOM 0 HH TYR A 161 2.253 14.086 16.786 1.00 71.99 H new -ATOM 1161 N LYS A 162 5.137 7.941 20.069 1.00 64.25 N -ATOM 1162 CA LYS A 162 5.274 8.340 21.463 1.00 64.03 C -ATOM 1163 C LYS A 162 6.744 8.586 21.787 1.00 63.19 C -ATOM 1164 O LYS A 162 7.099 9.625 22.337 1.00 62.46 O -ATOM 1165 CB LYS A 162 4.713 7.259 22.393 1.00 64.99 C -ATOM 1166 CG LYS A 162 4.050 7.822 23.658 1.00 67.24 C -ATOM 1167 CD LYS A 162 3.732 6.733 24.673 1.00 67.73 C -ATOM 1168 CE LYS A 162 5.013 6.136 25.253 1.00 68.88 C -ATOM 1169 NZ LYS A 162 4.742 4.947 26.110 1.00 69.71 N -ATOM 0 H LYS A 162 4.700 7.052 19.933 1.00 64.25 H new -ATOM 0 HA LYS A 162 4.703 9.267 21.619 1.00 64.03 H new -ATOM 0 HB2 LYS A 162 3.977 6.657 21.840 1.00 64.99 H new -ATOM 0 HB3 LYS A 162 5.528 6.581 22.687 1.00 64.99 H new -ATOM 0 HG2 LYS A 162 4.716 8.567 24.118 1.00 67.24 H new -ATOM 0 HG3 LYS A 162 3.123 8.346 23.382 1.00 67.24 H new -ATOM 0 HD2 LYS A 162 3.117 7.150 25.484 1.00 67.73 H new -ATOM 0 HD3 LYS A 162 3.138 5.941 24.193 1.00 67.73 H new -ATOM 0 HE2 LYS A 162 5.686 5.848 24.432 1.00 68.88 H new -ATOM 0 HE3 LYS A 162 5.537 6.901 25.845 1.00 68.88 H new -ATOM 0 HZ1 LYS A 162 5.605 4.590 26.467 1.00 69.71 H new -ATOM 0 HZ2 LYS A 162 4.151 5.212 26.872 1.00 69.71 H new -ATOM 0 HZ3 LYS A 162 4.288 4.240 25.567 1.00 69.71 H new -ATOM 1170 N ALA A 163 7.596 7.630 21.428 1.00 62.66 N -ATOM 1171 CA ALA A 163 9.022 7.747 21.694 1.00 62.21 C -ATOM 1172 C ALA A 163 9.616 8.996 21.069 1.00 62.77 C -ATOM 1173 O ALA A 163 10.598 9.535 21.575 1.00 63.23 O -ATOM 1174 CB ALA A 163 9.756 6.518 21.187 1.00 62.10 C -ATOM 0 H ALA A 163 7.328 6.786 20.963 1.00 62.66 H new -ATOM 0 HA ALA A 163 9.145 7.825 22.784 1.00 62.21 H new -ATOM 0 HB1 ALA A 163 10.831 6.621 21.395 1.00 62.10 H new -ATOM 0 HB2 ALA A 163 9.369 5.623 21.696 1.00 62.10 H new -ATOM 0 HB3 ALA A 163 9.601 6.419 20.103 1.00 62.10 H new -ATOM 1175 N ALA A 164 9.025 9.457 19.971 1.00 63.42 N -ATOM 1176 CA ALA A 164 9.525 10.651 19.299 1.00 64.97 C -ATOM 1177 C ALA A 164 9.354 11.882 20.188 1.00 66.57 C -ATOM 1178 O ALA A 164 10.313 12.598 20.468 1.00 67.01 O -ATOM 1179 CB ALA A 164 8.793 10.854 17.974 1.00 63.29 C -ATOM 0 H ALA A 164 8.226 9.037 19.541 1.00 63.42 H new -ATOM 0 HA ALA A 164 10.598 10.513 19.098 1.00 64.97 H new -ATOM 0 HB1 ALA A 164 9.178 11.756 17.476 1.00 63.29 H new -ATOM 0 HB2 ALA A 164 8.957 9.980 17.326 1.00 63.29 H new -ATOM 0 HB3 ALA A 164 7.716 10.972 18.164 1.00 63.29 H new -ATOM 1180 N PHE A 165 8.124 12.119 20.630 1.00 68.52 N -ATOM 1181 CA PHE A 165 7.810 13.260 21.486 1.00 70.17 C -ATOM 1182 C PHE A 165 8.456 13.155 22.862 1.00 71.02 C -ATOM 1183 O PHE A 165 9.031 14.117 23.379 1.00 69.85 O -ATOM 1184 CB PHE A 165 6.295 13.372 21.646 1.00 69.60 C -ATOM 1185 CG PHE A 165 5.607 13.945 20.451 1.00 69.96 C -ATOM 1186 CD1 PHE A 165 5.450 15.323 20.322 1.00 70.18 C -ATOM 1187 CD2 PHE A 165 5.125 13.113 19.444 1.00 70.60 C -ATOM 1188 CE1 PHE A 165 4.818 15.869 19.206 1.00 70.38 C -ATOM 1189 CE2 PHE A 165 4.494 13.644 18.324 1.00 70.67 C -ATOM 1190 CZ PHE A 165 4.339 15.028 18.204 1.00 70.83 C -ATOM 0 H PHE A 165 7.336 11.543 20.412 1.00 68.52 H new -ATOM 0 HA PHE A 165 8.218 14.158 20.999 1.00 70.17 H new -ATOM 0 HB2 PHE A 165 5.882 12.374 21.852 1.00 69.60 H new -ATOM 0 HB3 PHE A 165 6.073 13.999 22.522 1.00 69.60 H new -ATOM 0 HD1 PHE A 165 5.830 15.989 21.111 1.00 70.18 H new -ATOM 0 HD2 PHE A 165 5.245 12.023 19.535 1.00 70.60 H new -ATOM 0 HE1 PHE A 165 4.698 16.959 19.117 1.00 70.38 H new -ATOM 0 HE2 PHE A 165 4.118 12.977 17.535 1.00 70.67 H new -ATOM 0 HZ PHE A 165 3.840 15.452 17.320 1.00 70.83 H new -ATOM 1191 N THR A 166 8.353 11.975 23.453 1.00 72.79 N -ATOM 1192 CA THR A 166 8.912 11.745 24.766 1.00 75.00 C -ATOM 1193 C THR A 166 10.374 12.116 24.803 1.00 76.57 C -ATOM 1194 O THR A 166 10.863 12.606 25.811 1.00 78.40 O -ATOM 1195 CB THR A 166 8.756 10.274 25.183 1.00 75.13 C -ATOM 1196 OG1 THR A 166 7.361 9.959 25.282 1.00 74.65 O -ATOM 1197 CG2 THR A 166 9.426 10.022 26.529 1.00 75.33 C -ATOM 0 H THR A 166 7.897 11.182 23.049 1.00 72.79 H new -ATOM 0 HA THR A 166 8.358 12.381 25.472 1.00 75.00 H new -ATOM 0 HB THR A 166 9.237 9.637 24.426 1.00 75.13 H new -ATOM 0 HG1 THR A 166 7.003 9.742 24.374 1.00 74.65 H new -ATOM 0 HG21 THR A 166 9.303 8.965 26.808 1.00 75.33 H new -ATOM 0 HG22 THR A 166 10.498 10.259 26.456 1.00 75.33 H new -ATOM 0 HG23 THR A 166 8.962 10.660 27.295 1.00 75.33 H new -ATOM 1198 N GLU A 167 11.071 11.902 23.698 1.00 78.78 N -ATOM 1199 CA GLU A 167 12.494 12.206 23.652 1.00 81.50 C -ATOM 1200 C GLU A 167 12.796 13.631 23.218 1.00 82.31 C -ATOM 1201 O GLU A 167 13.534 14.350 23.885 1.00 82.58 O -ATOM 1202 CB GLU A 167 13.206 11.238 22.705 1.00 83.61 C -ATOM 1203 CG GLU A 167 14.721 11.285 22.792 1.00 86.87 C -ATOM 1204 CD GLU A 167 15.390 10.507 21.674 1.00 89.43 C -ATOM 1205 OE1 GLU A 167 14.983 9.348 21.427 1.00 90.25 O -ATOM 1206 OE2 GLU A 167 16.324 11.053 21.046 1.00 90.80 O -ATOM 0 H GLU A 167 10.691 11.532 22.850 1.00 78.78 H new -ATOM 0 HA GLU A 167 12.864 12.093 24.682 1.00 81.50 H new -ATOM 0 HB2 GLU A 167 12.869 10.214 22.924 1.00 83.61 H new -ATOM 0 HB3 GLU A 167 12.902 11.463 21.672 1.00 83.61 H new -ATOM 0 HG2 GLU A 167 15.055 12.332 22.757 1.00 86.87 H new -ATOM 0 HG3 GLU A 167 15.042 10.877 23.762 1.00 86.87 H new -ATOM 1207 N CYS A 168 12.214 14.037 22.099 1.00 83.48 N -ATOM 1208 CA CYS A 168 12.452 15.362 21.550 1.00 85.00 C -ATOM 1209 C CYS A 168 11.924 16.574 22.317 1.00 85.61 C -ATOM 1210 O CYS A 168 12.470 17.674 22.191 1.00 85.78 O -ATOM 1211 CB CYS A 168 11.920 15.418 20.126 1.00 85.60 C -ATOM 1212 SG CYS A 168 12.909 14.508 18.896 1.00 86.71 S -ATOM 0 H CYS A 168 11.584 13.476 21.563 1.00 83.48 H new -ATOM 0 HA CYS A 168 13.545 15.466 21.622 1.00 85.00 H new -ATOM 0 HB2 CYS A 168 10.895 15.018 20.118 1.00 85.60 H new -ATOM 0 HB3 CYS A 168 11.857 16.471 19.816 1.00 85.60 H new -ATOM 1213 N CYS A 169 10.865 16.394 23.100 1.00 86.18 N -ATOM 1214 CA CYS A 169 10.310 17.520 23.842 1.00 86.11 C -ATOM 1215 C CYS A 169 11.167 17.948 25.029 1.00 87.63 C -ATOM 1216 O CYS A 169 10.951 19.012 25.600 1.00 88.10 O -ATOM 1217 CB CYS A 169 8.893 17.203 24.304 1.00 83.37 C -ATOM 1218 SG CYS A 169 7.672 17.140 22.955 1.00 79.18 S -ATOM 0 H CYS A 169 10.394 15.522 23.233 1.00 86.18 H new -ATOM 0 HA CYS A 169 10.295 18.371 23.145 1.00 86.11 H new -ATOM 0 HB2 CYS A 169 8.897 16.235 24.827 1.00 83.37 H new -ATOM 0 HB3 CYS A 169 8.578 17.962 25.035 1.00 83.37 H new -ATOM 1219 N GLN A 170 12.139 17.125 25.402 1.00 89.32 N -ATOM 1220 CA GLN A 170 13.021 17.473 26.506 1.00 90.91 C -ATOM 1221 C GLN A 170 14.449 17.576 25.990 1.00 91.77 C -ATOM 1222 O GLN A 170 15.369 16.985 26.551 1.00 92.21 O -ATOM 1223 CB GLN A 170 12.939 16.429 27.628 1.00 91.48 C -ATOM 1224 CG GLN A 170 13.446 15.043 27.267 1.00 93.19 C -ATOM 1225 CD GLN A 170 13.565 14.131 28.481 1.00 94.94 C -ATOM 1226 OE1 GLN A 170 12.573 13.822 29.145 1.00 95.76 O -ATOM 1227 NE2 GLN A 170 14.787 13.701 28.778 1.00 95.67 N -ATOM 0 H GLN A 170 12.330 16.243 24.972 1.00 89.32 H new -ATOM 0 HA GLN A 170 12.704 18.441 26.923 1.00 90.91 H new -ATOM 0 HB2 GLN A 170 13.513 16.797 28.491 1.00 91.48 H new -ATOM 0 HB3 GLN A 170 11.891 16.345 27.951 1.00 91.48 H new -ATOM 0 HG2 GLN A 170 12.764 14.586 26.535 1.00 93.19 H new -ATOM 0 HG3 GLN A 170 14.429 15.131 26.781 1.00 93.19 H new -ATOM 0 HE21 GLN A 170 14.929 13.103 29.567 1.00 95.67 H new -ATOM 0 HE22 GLN A 170 15.565 13.976 28.213 1.00 95.67 H new -ATOM 1228 N ALA A 171 14.628 18.334 24.912 1.00 92.68 N -ATOM 1229 CA ALA A 171 15.948 18.514 24.314 1.00 93.94 C -ATOM 1230 C ALA A 171 16.308 19.992 24.190 1.00 94.52 C -ATOM 1231 O ALA A 171 15.624 20.852 24.736 1.00 95.07 O -ATOM 1232 CB ALA A 171 15.992 17.846 22.947 1.00 94.01 C -ATOM 0 H ALA A 171 13.892 18.823 24.444 1.00 92.68 H new -ATOM 0 HA ALA A 171 16.690 18.042 24.975 1.00 93.94 H new -ATOM 0 HB1 ALA A 171 16.988 17.985 22.502 1.00 94.01 H new -ATOM 0 HB2 ALA A 171 15.787 16.771 23.057 1.00 94.01 H new -ATOM 0 HB3 ALA A 171 15.232 18.299 22.293 1.00 94.01 H new -ATOM 1233 N ALA A 172 17.384 20.285 23.467 1.00 95.41 N -ATOM 1234 CA ALA A 172 17.830 21.665 23.297 1.00 96.17 C -ATOM 1235 C ALA A 172 16.990 22.379 22.259 1.00 96.23 C -ATOM 1236 O ALA A 172 16.501 23.486 22.479 1.00 95.60 O -ATOM 1237 CB ALA A 172 19.293 21.696 22.885 1.00 95.90 C -ATOM 0 H ALA A 172 17.949 19.604 23.001 1.00 95.41 H new -ATOM 0 HA ALA A 172 17.713 22.184 24.260 1.00 96.17 H new -ATOM 0 HB1 ALA A 172 19.617 22.740 22.760 1.00 95.90 H new -ATOM 0 HB2 ALA A 172 19.904 21.213 23.662 1.00 95.90 H new -ATOM 0 HB3 ALA A 172 19.418 21.157 21.934 1.00 95.90 H new -ATOM 1238 N ASP A 173 16.846 21.734 21.113 1.00 97.04 N -ATOM 1239 CA ASP A 173 16.064 22.281 20.023 1.00 97.77 C -ATOM 1240 C ASP A 173 15.227 21.121 19.514 1.00 97.90 C -ATOM 1241 O ASP A 173 15.720 20.212 18.845 1.00 98.08 O -ATOM 1242 CB ASP A 173 16.993 22.834 18.934 1.00 97.86 C -ATOM 1243 CG ASP A 173 16.244 23.587 17.842 1.00 98.38 C -ATOM 1244 OD1 ASP A 173 15.111 24.055 18.098 1.00 97.85 O -ATOM 1245 OD2 ASP A 173 16.802 23.723 16.730 1.00 98.27 O -ATOM 0 H ASP A 173 17.256 20.843 20.919 1.00 97.04 H new -ATOM 0 HA ASP A 173 15.426 23.120 20.337 1.00 97.77 H new -ATOM 0 HB2 ASP A 173 17.731 23.506 19.396 1.00 97.86 H new -ATOM 0 HB3 ASP A 173 17.554 22.003 18.481 1.00 97.86 H new -ATOM 1246 N LYS A 174 13.953 21.156 19.874 1.00 97.70 N -ATOM 1247 CA LYS A 174 13.012 20.122 19.497 1.00 97.66 C -ATOM 1248 C LYS A 174 12.700 20.181 18.008 1.00 97.34 C -ATOM 1249 O LYS A 174 12.726 19.159 17.326 1.00 97.90 O -ATOM 1250 CB LYS A 174 11.741 20.291 20.322 1.00 97.68 C -ATOM 1251 CG LYS A 174 12.025 20.975 21.638 1.00 97.16 C -ATOM 1252 CD LYS A 174 10.951 20.755 22.668 1.00 96.88 C -ATOM 1253 CE LYS A 174 11.343 21.469 23.941 1.00 97.03 C -ATOM 1254 NZ LYS A 174 12.762 21.156 24.288 1.00 97.72 N -ATOM 0 H LYS A 174 13.554 21.889 20.425 1.00 97.70 H new -ATOM 0 HA LYS A 174 13.456 19.136 19.699 1.00 97.66 H new -ATOM 0 HB2 LYS A 174 11.007 20.879 19.752 1.00 97.68 H new -ATOM 0 HB3 LYS A 174 11.289 19.306 20.509 1.00 97.68 H new -ATOM 0 HG2 LYS A 174 12.983 20.608 22.034 1.00 97.16 H new -ATOM 0 HG3 LYS A 174 12.141 22.055 21.464 1.00 97.16 H new -ATOM 0 HD2 LYS A 174 9.987 21.135 22.300 1.00 96.88 H new -ATOM 0 HD3 LYS A 174 10.821 19.680 22.859 1.00 96.88 H new -ATOM 0 HE2 LYS A 174 11.218 22.555 23.816 1.00 97.03 H new -ATOM 0 HE3 LYS A 174 10.679 21.162 24.763 1.00 97.03 H new -ATOM 0 HZ1 LYS A 174 12.885 21.220 25.278 1.00 97.72 H new -ATOM 0 HZ2 LYS A 174 12.983 20.229 23.984 1.00 97.72 H new -ATOM 0 HZ3 LYS A 174 13.368 21.809 23.834 1.00 97.72 H new -ATOM 1255 N ALA A 175 12.407 21.376 17.505 1.00 96.28 N -ATOM 1256 CA ALA A 175 12.104 21.534 16.091 1.00 95.38 C -ATOM 1257 C ALA A 175 13.068 20.674 15.283 1.00 94.46 C -ATOM 1258 O ALA A 175 12.667 19.980 14.349 1.00 95.14 O -ATOM 1259 CB ALA A 175 12.240 22.999 15.683 1.00 95.18 C -ATOM 0 H ALA A 175 12.374 22.221 18.039 1.00 96.28 H new -ATOM 0 HA ALA A 175 11.069 21.215 15.897 1.00 95.38 H new -ATOM 0 HB1 ALA A 175 12.009 23.105 14.613 1.00 95.18 H new -ATOM 0 HB2 ALA A 175 11.540 23.611 16.271 1.00 95.18 H new -ATOM 0 HB3 ALA A 175 13.269 23.338 15.870 1.00 95.18 H new -ATOM 1260 N ALA A 176 14.339 20.706 15.672 1.00 92.61 N -ATOM 1261 CA ALA A 176 15.381 19.954 14.985 1.00 91.01 C -ATOM 1262 C ALA A 176 15.340 18.457 15.264 1.00 89.63 C -ATOM 1263 O ALA A 176 15.708 17.646 14.411 1.00 89.44 O -ATOM 1264 CB ALA A 176 16.744 20.508 15.369 1.00 91.02 C -ATOM 0 H ALA A 176 14.667 21.240 16.452 1.00 92.61 H new -ATOM 0 HA ALA A 176 15.198 20.076 13.907 1.00 91.01 H new -ATOM 0 HB1 ALA A 176 17.531 19.940 14.850 1.00 91.02 H new -ATOM 0 HB2 ALA A 176 16.805 21.567 15.079 1.00 91.02 H new -ATOM 0 HB3 ALA A 176 16.884 20.418 16.456 1.00 91.02 H new -ATOM 1265 N CYS A 177 14.892 18.103 16.463 1.00 87.66 N -ATOM 1266 CA CYS A 177 14.820 16.712 16.895 1.00 86.12 C -ATOM 1267 C CYS A 177 13.531 15.992 16.484 1.00 85.10 C -ATOM 1268 O CYS A 177 13.569 14.829 16.084 1.00 85.30 O -ATOM 1269 CB CYS A 177 14.991 16.671 18.417 1.00 85.82 C -ATOM 1270 SG CYS A 177 14.822 15.067 19.279 1.00 85.47 S -ATOM 0 H CYS A 177 14.575 18.758 17.149 1.00 87.66 H new -ATOM 0 HA CYS A 177 15.629 16.168 16.385 1.00 86.12 H new -ATOM 0 HB2 CYS A 177 15.988 17.072 18.651 1.00 85.82 H new -ATOM 0 HB3 CYS A 177 14.256 17.363 18.854 1.00 85.82 H new -ATOM 1271 N LEU A 178 12.398 16.683 16.574 1.00 84.01 N -ATOM 1272 CA LEU A 178 11.103 16.089 16.243 1.00 82.84 C -ATOM 1273 C LEU A 178 10.706 16.101 14.760 1.00 81.67 C -ATOM 1274 O LEU A 178 10.401 15.050 14.195 1.00 82.17 O -ATOM 1275 CB LEU A 178 9.993 16.764 17.057 1.00 82.34 C -ATOM 1276 CG LEU A 178 8.649 16.028 17.085 1.00 82.26 C -ATOM 1277 CD1 LEU A 178 8.741 14.828 18.022 1.00 81.67 C -ATOM 1278 CD2 LEU A 178 7.557 16.972 17.549 1.00 81.93 C -ATOM 0 H LEU A 178 12.350 17.638 16.868 1.00 84.01 H new -ATOM 0 HA LEU A 178 11.224 15.027 16.502 1.00 82.84 H new -ATOM 0 HB2 LEU A 178 10.345 16.886 18.092 1.00 82.34 H new -ATOM 0 HB3 LEU A 178 9.829 17.774 16.652 1.00 82.34 H new -ATOM 0 HG LEU A 178 8.405 15.673 16.073 1.00 82.26 H new -ATOM 0 HD11 LEU A 178 7.775 14.302 18.040 1.00 81.67 H new -ATOM 0 HD12 LEU A 178 9.525 14.143 17.666 1.00 81.67 H new -ATOM 0 HD13 LEU A 178 8.989 15.173 19.037 1.00 81.67 H new -ATOM 0 HD21 LEU A 178 6.595 16.439 17.567 1.00 81.93 H new -ATOM 0 HD22 LEU A 178 7.793 17.338 18.559 1.00 81.93 H new -ATOM 0 HD23 LEU A 178 7.490 17.825 16.857 1.00 81.93 H new -ATOM 1279 N LEU A 179 10.694 17.278 14.139 1.00 79.54 N -ATOM 1280 CA LEU A 179 10.318 17.391 12.731 1.00 77.79 C -ATOM 1281 C LEU A 179 10.858 16.270 11.835 1.00 76.43 C -ATOM 1282 O LEU A 179 10.089 15.628 11.115 1.00 76.12 O -ATOM 1283 CB LEU A 179 10.738 18.756 12.181 1.00 77.09 C -ATOM 1284 CG LEU A 179 9.957 19.928 12.784 1.00 77.24 C -ATOM 1285 CD1 LEU A 179 10.446 21.233 12.187 1.00 77.20 C -ATOM 1286 CD2 LEU A 179 8.470 19.745 12.512 1.00 76.50 C -ATOM 0 H LEU A 179 10.934 18.145 14.576 1.00 79.54 H new -ATOM 0 HA LEU A 179 9.223 17.288 12.707 1.00 77.79 H new -ATOM 0 HB2 LEU A 179 11.811 18.904 12.372 1.00 77.09 H new -ATOM 0 HB3 LEU A 179 10.603 18.759 11.089 1.00 77.09 H new -ATOM 0 HG LEU A 179 10.119 19.955 13.872 1.00 77.24 H new -ATOM 0 HD11 LEU A 179 9.882 22.071 12.623 1.00 77.20 H new -ATOM 0 HD12 LEU A 179 11.517 21.359 12.406 1.00 77.20 H new -ATOM 0 HD13 LEU A 179 10.295 21.218 11.098 1.00 77.20 H new -ATOM 0 HD21 LEU A 179 7.911 20.587 12.946 1.00 76.50 H new -ATOM 0 HD22 LEU A 179 8.297 19.711 11.426 1.00 76.50 H new -ATOM 0 HD23 LEU A 179 8.126 18.804 12.967 1.00 76.50 H new -ATOM 1287 N PRO A 180 12.179 16.017 11.862 1.00 75.34 N -ATOM 1288 CA PRO A 180 12.754 14.951 11.031 1.00 74.35 C -ATOM 1289 C PRO A 180 12.097 13.600 11.308 1.00 72.95 C -ATOM 1290 O PRO A 180 11.502 12.994 10.412 1.00 73.36 O -ATOM 1291 CB PRO A 180 14.225 14.953 11.436 1.00 75.11 C -ATOM 1292 CG PRO A 180 14.472 16.384 11.770 1.00 75.76 C -ATOM 1293 CD PRO A 180 13.243 16.742 12.579 1.00 75.23 C -ATOM 0 HA PRO A 180 12.602 15.118 9.954 1.00 74.35 H new -ATOM 0 HB2 PRO A 180 14.413 14.294 12.297 1.00 75.11 H new -ATOM 0 HB3 PRO A 180 14.874 14.606 10.618 1.00 75.11 H new -ATOM 0 HG2 PRO A 180 15.398 16.517 12.349 1.00 75.76 H new -ATOM 0 HG3 PRO A 180 14.565 17.006 10.868 1.00 75.76 H new -ATOM 0 HD2 PRO A 180 13.330 16.415 13.626 1.00 75.23 H new -ATOM 0 HD3 PRO A 180 13.063 17.827 12.595 1.00 75.23 H new -ATOM 1294 N LYS A 181 12.211 13.143 12.557 1.00 70.60 N -ATOM 1295 CA LYS A 181 11.650 11.862 12.988 1.00 68.46 C -ATOM 1296 C LYS A 181 10.180 11.706 12.624 1.00 66.77 C -ATOM 1297 O LYS A 181 9.704 10.591 12.397 1.00 66.59 O -ATOM 1298 CB LYS A 181 11.806 11.685 14.502 1.00 68.55 C -ATOM 1299 CG LYS A 181 13.241 11.637 14.974 1.00 68.69 C -ATOM 1300 CD LYS A 181 13.359 11.123 16.394 1.00 68.57 C -ATOM 1301 CE LYS A 181 14.820 11.092 16.809 1.00 69.92 C -ATOM 1302 NZ LYS A 181 15.055 10.258 18.020 1.00 70.70 N -ATOM 0 H LYS A 181 12.685 13.641 13.283 1.00 70.60 H new -ATOM 0 HA LYS A 181 12.217 11.086 12.452 1.00 68.46 H new -ATOM 0 HB2 LYS A 181 11.291 12.513 15.012 1.00 68.55 H new -ATOM 0 HB3 LYS A 181 11.300 10.756 14.806 1.00 68.55 H new -ATOM 0 HG2 LYS A 181 13.825 10.991 14.302 1.00 68.69 H new -ATOM 0 HG3 LYS A 181 13.679 12.644 14.913 1.00 68.69 H new -ATOM 0 HD2 LYS A 181 12.787 11.769 17.077 1.00 68.57 H new -ATOM 0 HD3 LYS A 181 12.926 10.115 16.467 1.00 68.57 H new -ATOM 0 HE2 LYS A 181 15.425 10.702 15.977 1.00 69.92 H new -ATOM 0 HE3 LYS A 181 15.164 12.119 17.003 1.00 69.92 H new -ATOM 0 HZ1 LYS A 181 16.028 10.271 18.250 1.00 70.70 H new -ATOM 0 HZ2 LYS A 181 14.527 10.625 18.786 1.00 70.70 H new -ATOM 0 HZ3 LYS A 181 14.768 9.317 17.838 1.00 70.70 H new -ATOM 1303 N LEU A 182 9.461 12.820 12.578 1.00 63.99 N -ATOM 1304 CA LEU A 182 8.053 12.771 12.235 1.00 63.53 C -ATOM 1305 C LEU A 182 7.869 12.579 10.734 1.00 63.41 C -ATOM 1306 O LEU A 182 6.888 11.978 10.297 1.00 63.12 O -ATOM 1307 CB LEU A 182 7.348 14.045 12.703 1.00 63.04 C -ATOM 1308 CG LEU A 182 7.101 14.126 14.216 1.00 63.05 C -ATOM 1309 CD1 LEU A 182 6.656 15.523 14.612 1.00 62.64 C -ATOM 1310 CD2 LEU A 182 6.058 13.107 14.598 1.00 60.99 C -ATOM 0 H LEU A 182 9.818 13.735 12.767 1.00 63.99 H new -ATOM 0 HA LEU A 182 7.600 11.910 12.749 1.00 63.53 H new -ATOM 0 HB2 LEU A 182 7.950 14.913 12.397 1.00 63.04 H new -ATOM 0 HB3 LEU A 182 6.382 14.124 12.183 1.00 63.04 H new -ATOM 0 HG LEU A 182 8.037 13.909 14.751 1.00 63.05 H new -ATOM 0 HD11 LEU A 182 6.485 15.560 15.698 1.00 62.64 H new -ATOM 0 HD12 LEU A 182 7.437 16.248 14.340 1.00 62.64 H new -ATOM 0 HD13 LEU A 182 5.724 15.774 14.085 1.00 62.64 H new -ATOM 0 HD21 LEU A 182 5.874 13.158 15.681 1.00 60.99 H new -ATOM 0 HD22 LEU A 182 5.123 13.318 14.058 1.00 60.99 H new -ATOM 0 HD23 LEU A 182 6.414 12.100 14.334 1.00 60.99 H new -ATOM 1311 N ASP A 183 8.813 13.089 9.948 1.00 62.39 N -ATOM 1312 CA ASP A 183 8.737 12.951 8.498 1.00 62.78 C -ATOM 1313 C ASP A 183 8.992 11.505 8.116 1.00 62.11 C -ATOM 1314 O ASP A 183 8.274 10.923 7.303 1.00 59.08 O -ATOM 1315 CB ASP A 183 9.770 13.842 7.823 1.00 62.50 C -ATOM 1316 CG ASP A 183 9.463 15.299 7.997 1.00 62.98 C -ATOM 1317 OD1 ASP A 183 8.276 15.671 7.857 1.00 61.89 O -ATOM 1318 OD2 ASP A 183 10.409 16.069 8.263 1.00 65.39 O -ATOM 0 H ASP A 183 9.615 13.586 10.280 1.00 62.39 H new -ATOM 0 HA ASP A 183 7.734 13.256 8.165 1.00 62.78 H new -ATOM 0 HB2 ASP A 183 10.765 13.627 8.239 1.00 62.50 H new -ATOM 0 HB3 ASP A 183 9.812 13.604 6.750 1.00 62.50 H new -ATOM 1319 N GLU A 184 10.029 10.944 8.724 1.00 62.63 N -ATOM 1320 CA GLU A 184 10.409 9.567 8.497 1.00 63.83 C -ATOM 1321 C GLU A 184 9.193 8.688 8.788 1.00 64.22 C -ATOM 1322 O GLU A 184 8.970 7.681 8.114 1.00 63.52 O -ATOM 1323 CB GLU A 184 11.571 9.199 9.422 1.00 65.62 C -ATOM 1324 CG GLU A 184 12.318 7.945 9.025 1.00 69.82 C -ATOM 1325 CD GLU A 184 13.530 7.692 9.902 1.00 72.50 C -ATOM 1326 OE1 GLU A 184 14.299 8.650 10.139 1.00 74.30 O -ATOM 1327 OE2 GLU A 184 13.719 6.538 10.347 1.00 73.89 O -ATOM 0 H GLU A 184 10.615 11.426 9.375 1.00 62.63 H new -ATOM 0 HA GLU A 184 10.736 9.418 7.457 1.00 63.83 H new -ATOM 0 HB2 GLU A 184 12.280 10.039 9.450 1.00 65.62 H new -ATOM 0 HB3 GLU A 184 11.183 9.071 10.443 1.00 65.62 H new -ATOM 0 HG2 GLU A 184 11.639 7.082 9.085 1.00 69.82 H new -ATOM 0 HG3 GLU A 184 12.639 8.029 7.976 1.00 69.82 H new -ATOM 1328 N LEU A 185 8.402 9.084 9.786 1.00 64.25 N -ATOM 1329 CA LEU A 185 7.210 8.337 10.168 1.00 63.79 C -ATOM 1330 C LEU A 185 6.065 8.490 9.176 1.00 63.27 C -ATOM 1331 O LEU A 185 5.381 7.514 8.858 1.00 62.61 O -ATOM 1332 CB LEU A 185 6.734 8.756 11.562 1.00 65.13 C -ATOM 1333 CG LEU A 185 7.479 8.126 12.739 1.00 67.68 C -ATOM 1334 CD1 LEU A 185 6.966 8.712 14.040 1.00 67.74 C -ATOM 1335 CD2 LEU A 185 7.276 6.613 12.724 1.00 68.03 C -ATOM 0 H LEU A 185 8.566 9.905 10.333 1.00 64.25 H new -ATOM 0 HA LEU A 185 7.503 7.277 10.172 1.00 63.79 H new -ATOM 0 HB2 LEU A 185 6.818 9.850 11.643 1.00 65.13 H new -ATOM 0 HB3 LEU A 185 5.666 8.507 11.654 1.00 65.13 H new -ATOM 0 HG LEU A 185 8.554 8.342 12.651 1.00 67.68 H new -ATOM 0 HD11 LEU A 185 7.504 8.257 14.885 1.00 67.74 H new -ATOM 0 HD12 LEU A 185 7.132 9.799 14.043 1.00 67.74 H new -ATOM 0 HD13 LEU A 185 5.890 8.505 14.137 1.00 67.74 H new -ATOM 0 HD21 LEU A 185 7.813 6.162 13.572 1.00 68.03 H new -ATOM 0 HD22 LEU A 185 6.203 6.386 12.807 1.00 68.03 H new -ATOM 0 HD23 LEU A 185 7.666 6.200 11.782 1.00 68.03 H new -ATOM 1336 N ARG A 186 5.842 9.709 8.695 1.00 63.17 N -ATOM 1337 CA ARG A 186 4.765 9.941 7.737 1.00 64.15 C -ATOM 1338 C ARG A 186 5.007 9.106 6.482 1.00 62.48 C -ATOM 1339 O ARG A 186 4.119 8.387 6.023 1.00 61.66 O -ATOM 1340 CB ARG A 186 4.685 11.423 7.363 1.00 66.51 C -ATOM 1341 CG ARG A 186 4.514 12.344 8.564 1.00 73.45 C -ATOM 1342 CD ARG A 186 3.158 12.141 9.254 1.00 77.31 C -ATOM 1343 NE ARG A 186 3.074 12.820 10.548 1.00 77.91 N -ATOM 1344 CZ ARG A 186 1.959 12.919 11.264 1.00 79.04 C -ATOM 1345 NH1 ARG A 186 0.829 12.387 10.813 1.00 80.54 N -ATOM 1346 NH2 ARG A 186 1.973 13.539 12.438 1.00 80.27 N -ATOM 0 H ARG A 186 6.370 10.522 8.941 1.00 63.17 H new -ATOM 0 HA ARG A 186 3.812 9.645 8.200 1.00 64.15 H new -ATOM 0 HB2 ARG A 186 5.599 11.706 6.821 1.00 66.51 H new -ATOM 0 HB3 ARG A 186 3.842 11.574 6.672 1.00 66.51 H new -ATOM 0 HG2 ARG A 186 5.323 12.159 9.286 1.00 73.45 H new -ATOM 0 HG3 ARG A 186 4.606 13.391 8.239 1.00 73.45 H new -ATOM 0 HD2 ARG A 186 2.358 12.513 8.597 1.00 77.31 H new -ATOM 0 HD3 ARG A 186 2.982 11.065 9.398 1.00 77.31 H new -ATOM 0 HE ARG A 186 3.906 13.235 10.916 1.00 77.91 H new -ATOM 0 HH11 ARG A 186 0.816 11.911 9.934 1.00 80.54 H new -ATOM 0 HH12 ARG A 186 -0.009 12.462 11.353 1.00 80.54 H new -ATOM 0 HH21 ARG A 186 2.824 13.933 12.785 1.00 80.27 H new -ATOM 0 HH22 ARG A 186 1.133 13.612 12.975 1.00 80.27 H new -ATOM 1347 N ASP A 187 6.216 9.193 5.938 1.00 60.62 N -ATOM 1348 CA ASP A 187 6.538 8.443 4.734 1.00 59.86 C -ATOM 1349 C ASP A 187 6.355 6.945 4.954 1.00 58.10 C -ATOM 1350 O ASP A 187 5.490 6.326 4.325 1.00 57.77 O -ATOM 1351 CB ASP A 187 7.966 8.759 4.272 1.00 60.78 C -ATOM 1352 CG ASP A 187 8.135 10.222 3.856 1.00 62.82 C -ATOM 1353 OD1 ASP A 187 7.117 10.859 3.493 1.00 62.93 O -ATOM 1354 OD2 ASP A 187 9.279 10.732 3.883 1.00 62.77 O -ATOM 0 H ASP A 187 6.961 9.754 6.298 1.00 60.62 H new -ATOM 0 HA ASP A 187 5.841 8.751 3.941 1.00 59.86 H new -ATOM 0 HB2 ASP A 187 8.671 8.528 5.084 1.00 60.78 H new -ATOM 0 HB3 ASP A 187 8.227 8.107 3.425 1.00 60.78 H new -ATOM 1355 N GLU A 188 7.148 6.373 5.859 1.00 56.79 N -ATOM 1356 CA GLU A 188 7.071 4.949 6.167 1.00 55.14 C -ATOM 1357 C GLU A 188 5.643 4.502 6.479 1.00 53.47 C -ATOM 1358 O GLU A 188 5.281 3.356 6.228 1.00 53.61 O -ATOM 1359 CB GLU A 188 8.010 4.599 7.336 1.00 56.32 C -ATOM 1360 CG GLU A 188 7.740 3.222 7.958 1.00 60.57 C -ATOM 1361 CD GLU A 188 8.924 2.661 8.737 1.00 62.13 C -ATOM 1362 OE1 GLU A 188 9.755 3.462 9.215 1.00 63.88 O -ATOM 1363 OE2 GLU A 188 9.017 1.418 8.876 1.00 60.17 O -ATOM 0 H GLU A 188 7.840 6.869 6.383 1.00 56.79 H new -ATOM 0 HA GLU A 188 7.395 4.404 5.268 1.00 55.14 H new -ATOM 0 HB2 GLU A 188 9.050 4.632 6.981 1.00 56.32 H new -ATOM 0 HB3 GLU A 188 7.912 5.369 8.116 1.00 56.32 H new -ATOM 0 HG2 GLU A 188 6.872 3.296 8.630 1.00 60.57 H new -ATOM 0 HG3 GLU A 188 7.469 2.515 7.160 1.00 60.57 H new -ATOM 1364 N GLY A 189 4.830 5.401 7.021 1.00 52.35 N -ATOM 1365 CA GLY A 189 3.454 5.048 7.324 1.00 50.99 C -ATOM 1366 C GLY A 189 2.623 4.924 6.057 1.00 50.78 C -ATOM 1367 O GLY A 189 1.681 4.128 5.982 1.00 51.57 O -ATOM 0 H GLY A 189 5.089 6.339 7.250 1.00 52.35 H new -ATOM 0 HA2 GLY A 189 3.430 4.097 7.876 1.00 50.99 H new -ATOM 0 HA3 GLY A 189 3.013 5.812 7.981 1.00 50.99 H new -ATOM 1368 N LYS A 190 2.965 5.723 5.054 1.00 49.87 N -ATOM 1369 CA LYS A 190 2.255 5.683 3.784 1.00 49.61 C -ATOM 1370 C LYS A 190 2.647 4.414 3.008 1.00 47.25 C -ATOM 1371 O LYS A 190 1.792 3.731 2.447 1.00 44.98 O -ATOM 1372 CB LYS A 190 2.579 6.935 2.966 1.00 51.77 C -ATOM 1373 CG LYS A 190 2.073 8.223 3.590 1.00 52.74 C -ATOM 1374 CD LYS A 190 2.222 9.395 2.623 1.00 55.18 C -ATOM 0 H LYS A 190 3.710 6.389 5.095 1.00 49.87 H new -ATOM 0 HA LYS A 190 1.172 5.660 3.973 1.00 49.61 H new -ATOM 0 HB2 LYS A 190 3.669 7.005 2.837 1.00 51.77 H new -ATOM 0 HB3 LYS A 190 2.142 6.829 1.962 1.00 51.77 H new -ATOM 0 HG2 LYS A 190 1.016 8.108 3.872 1.00 52.74 H new -ATOM 0 HG3 LYS A 190 2.632 8.432 4.514 1.00 52.74 H new -ATOM 1375 N ALA A 191 3.940 4.101 2.988 1.00 45.24 N -ATOM 1376 CA ALA A 191 4.428 2.904 2.307 1.00 43.99 C -ATOM 1377 C ALA A 191 3.713 1.683 2.879 1.00 43.82 C -ATOM 1378 O ALA A 191 3.179 0.844 2.135 1.00 44.36 O -ATOM 1379 CB ALA A 191 5.923 2.767 2.510 1.00 42.80 C -ATOM 0 H ALA A 191 4.654 4.647 3.426 1.00 45.24 H new -ATOM 0 HA ALA A 191 4.224 2.983 1.229 1.00 43.99 H new -ATOM 0 HB1 ALA A 191 6.282 1.864 1.995 1.00 42.80 H new -ATOM 0 HB2 ALA A 191 6.432 3.651 2.098 1.00 42.80 H new -ATOM 0 HB3 ALA A 191 6.142 2.686 3.585 1.00 42.80 H new -ATOM 1380 N SER A 192 3.694 1.601 4.209 1.00 42.56 N -ATOM 1381 CA SER A 192 3.050 0.494 4.916 1.00 41.01 C -ATOM 1382 C SER A 192 1.589 0.390 4.500 1.00 39.83 C -ATOM 1383 O SER A 192 1.090 -0.685 4.153 1.00 41.64 O -ATOM 1384 CB SER A 192 3.166 0.706 6.432 1.00 38.76 C -ATOM 1385 OG SER A 192 2.291 -0.160 7.126 1.00 41.48 O -ATOM 0 H SER A 192 4.113 2.281 4.811 1.00 42.56 H new -ATOM 0 HA SER A 192 3.555 -0.447 4.653 1.00 41.01 H new -ATOM 0 HB2 SER A 192 4.202 0.525 6.755 1.00 38.76 H new -ATOM 0 HB3 SER A 192 2.930 1.751 6.681 1.00 38.76 H new -ATOM 0 HG SER A 192 2.382 -0.008 8.110 1.00 41.48 H new -ATOM 1386 N SER A 193 0.902 1.518 4.548 1.00 39.29 N -ATOM 1387 CA SER A 193 -0.491 1.584 4.141 1.00 38.82 C -ATOM 1388 C SER A 193 -0.666 1.041 2.707 1.00 38.64 C -ATOM 1389 O SER A 193 -1.601 0.281 2.426 1.00 38.66 O -ATOM 1390 CB SER A 193 -0.958 3.039 4.179 1.00 37.99 C -ATOM 1391 OG SER A 193 -2.213 3.166 3.545 1.00 42.41 O -ATOM 0 H SER A 193 1.282 2.389 4.861 1.00 39.29 H new -ATOM 0 HA SER A 193 -1.088 0.970 4.831 1.00 38.82 H new -ATOM 0 HB2 SER A 193 -1.029 3.382 5.222 1.00 37.99 H new -ATOM 0 HB3 SER A 193 -0.219 3.682 3.679 1.00 37.99 H new -ATOM 0 HG SER A 193 -2.620 4.047 3.785 1.00 42.41 H new -ATOM 1392 N ALA A 194 0.221 1.451 1.804 1.00 36.04 N -ATOM 1393 CA ALA A 194 0.141 0.998 0.419 1.00 39.86 C -ATOM 1394 C ALA A 194 0.334 -0.527 0.348 1.00 37.58 C -ATOM 1395 O ALA A 194 -0.516 -1.218 -0.221 1.00 39.93 O -ATOM 1396 CB ALA A 194 1.177 1.753 -0.469 1.00 35.83 C -ATOM 0 H ALA A 194 0.978 2.075 1.999 1.00 36.04 H new -ATOM 0 HA ALA A 194 -0.859 1.231 0.024 1.00 39.86 H new -ATOM 0 HB1 ALA A 194 1.100 1.397 -1.507 1.00 35.83 H new -ATOM 0 HB2 ALA A 194 0.971 2.833 -0.436 1.00 35.83 H new -ATOM 0 HB3 ALA A 194 2.192 1.562 -0.091 1.00 35.83 H new -ATOM 1397 N LYS A 195 1.414 -1.054 0.935 1.00 37.70 N -ATOM 1398 CA LYS A 195 1.644 -2.524 0.952 1.00 36.38 C -ATOM 1399 C LYS A 195 0.424 -3.263 1.477 1.00 36.07 C -ATOM 1400 O LYS A 195 0.014 -4.285 0.916 1.00 37.86 O -ATOM 1401 CB LYS A 195 2.809 -2.913 1.860 1.00 37.67 C -ATOM 1402 CG LYS A 195 4.175 -2.849 1.232 1.00 41.39 C -ATOM 1403 CD LYS A 195 5.219 -3.386 2.198 1.00 43.57 C -ATOM 0 H LYS A 195 2.123 -0.517 1.391 1.00 37.70 H new -ATOM 0 HA LYS A 195 1.862 -2.801 -0.090 1.00 36.38 H new -ATOM 0 HB2 LYS A 195 2.799 -2.254 2.741 1.00 37.67 H new -ATOM 0 HB3 LYS A 195 2.640 -3.938 2.223 1.00 37.67 H new -ATOM 0 HG2 LYS A 195 4.188 -3.436 0.302 1.00 41.39 H new -ATOM 0 HG3 LYS A 195 4.415 -1.810 0.960 1.00 41.39 H new -ATOM 1404 N GLN A 196 -0.160 -2.773 2.569 1.00 33.70 N -ATOM 1405 CA GLN A 196 -1.333 -3.466 3.080 1.00 33.40 C -ATOM 1406 C GLN A 196 -2.525 -3.346 2.116 1.00 33.90 C -ATOM 1407 O GLN A 196 -3.290 -4.306 1.956 1.00 34.46 O -ATOM 1408 CB GLN A 196 -1.702 -2.963 4.488 1.00 30.08 C -ATOM 1409 CG GLN A 196 -2.798 -3.782 5.187 1.00 26.14 C -ATOM 1410 CD GLN A 196 -2.395 -5.245 5.454 1.00 27.66 C -ATOM 1411 OE1 GLN A 196 -1.207 -5.581 5.524 1.00 29.60 O -ATOM 1412 NE2 GLN A 196 -3.384 -6.103 5.638 1.00 27.14 N -ATOM 0 H GLN A 196 0.133 -1.964 3.079 1.00 33.70 H new -ATOM 0 HA GLN A 196 -1.080 -4.534 3.157 1.00 33.40 H new -ATOM 0 HB2 GLN A 196 -0.799 -2.971 5.116 1.00 30.08 H new -ATOM 0 HB3 GLN A 196 -2.033 -1.917 4.415 1.00 30.08 H new -ATOM 0 HG2 GLN A 196 -3.052 -3.300 6.142 1.00 26.14 H new -ATOM 0 HG3 GLN A 196 -3.707 -3.767 4.568 1.00 26.14 H new -ATOM 0 HE21 GLN A 196 -3.183 -7.061 5.842 1.00 27.14 H new -ATOM 0 HE22 GLN A 196 -4.333 -5.794 5.573 1.00 27.14 H new -ATOM 1413 N ARG A 197 -2.690 -2.200 1.448 1.00 34.92 N -ATOM 1414 CA ARG A 197 -3.819 -2.073 0.506 1.00 34.63 C -ATOM 1415 C ARG A 197 -3.738 -3.132 -0.619 1.00 34.13 C -ATOM 1416 O ARG A 197 -4.759 -3.600 -1.131 1.00 34.18 O -ATOM 1417 CB ARG A 197 -3.870 -0.672 -0.116 1.00 35.87 C -ATOM 1418 CG ARG A 197 -5.205 -0.392 -0.853 1.00 36.97 C -ATOM 1419 CD ARG A 197 -6.350 -0.279 0.152 1.00 36.24 C -ATOM 1420 NE ARG A 197 -7.688 -0.167 -0.437 1.00 36.96 N -ATOM 1421 CZ ARG A 197 -8.352 -1.160 -1.030 1.00 42.16 C -ATOM 1422 NH1 ARG A 197 -7.807 -2.369 -1.137 1.00 44.67 N -ATOM 1423 NH2 ARG A 197 -9.587 -0.963 -1.489 1.00 40.87 N -ATOM 0 H ARG A 197 -2.102 -1.395 1.529 1.00 34.92 H new -ATOM 0 HA ARG A 197 -4.739 -2.241 1.086 1.00 34.63 H new -ATOM 0 HB2 ARG A 197 -3.727 0.080 0.674 1.00 35.87 H new -ATOM 0 HB3 ARG A 197 -3.035 -0.559 -0.823 1.00 35.87 H new -ATOM 0 HG2 ARG A 197 -5.124 0.539 -1.434 1.00 36.97 H new -ATOM 0 HG3 ARG A 197 -5.414 -1.201 -1.569 1.00 36.97 H new -ATOM 0 HD2 ARG A 197 -6.329 -1.161 0.809 1.00 36.24 H new -ATOM 0 HD3 ARG A 197 -6.172 0.600 0.789 1.00 36.24 H new -ATOM 0 HE ARG A 197 -8.138 0.725 -0.390 1.00 36.96 H new -ATOM 0 HH11 ARG A 197 -6.892 -2.539 -0.771 1.00 44.67 H new -ATOM 0 HH12 ARG A 197 -8.312 -3.108 -1.583 1.00 44.67 H new -ATOM 0 HH21 ARG A 197 -10.020 -0.067 -1.390 1.00 40.87 H new -ATOM 0 HH22 ARG A 197 -10.081 -1.711 -1.933 1.00 40.87 H new -ATOM 1424 N LEU A 198 -2.526 -3.508 -1.005 1.00 33.83 N -ATOM 1425 CA LEU A 198 -2.359 -4.533 -2.036 1.00 35.62 C -ATOM 1426 C LEU A 198 -2.854 -5.881 -1.485 1.00 36.81 C -ATOM 1427 O LEU A 198 -3.617 -6.616 -2.144 1.00 36.44 O -ATOM 1428 CB LEU A 198 -0.877 -4.616 -2.445 1.00 36.25 C -ATOM 1429 CG LEU A 198 -0.392 -5.676 -3.445 1.00 36.22 C -ATOM 1430 CD1 LEU A 198 -1.124 -5.602 -4.766 1.00 33.56 C -ATOM 1431 CD2 LEU A 198 1.077 -5.472 -3.662 1.00 33.43 C -ATOM 0 H LEU A 198 -1.673 -3.137 -0.638 1.00 33.83 H new -ATOM 0 HA LEU A 198 -2.949 -4.276 -2.928 1.00 35.62 H new -ATOM 0 HB2 LEU A 198 -0.601 -3.634 -2.857 1.00 36.25 H new -ATOM 0 HB3 LEU A 198 -0.295 -4.753 -1.522 1.00 36.25 H new -ATOM 0 HG LEU A 198 -0.597 -6.673 -3.027 1.00 36.22 H new -ATOM 0 HD11 LEU A 198 -0.740 -6.379 -5.443 1.00 33.56 H new -ATOM 0 HD12 LEU A 198 -2.200 -5.761 -4.599 1.00 33.56 H new -ATOM 0 HD13 LEU A 198 -0.966 -4.612 -5.218 1.00 33.56 H new -ATOM 0 HD21 LEU A 198 1.450 -6.221 -4.376 1.00 33.43 H new -ATOM 0 HD22 LEU A 198 1.252 -4.463 -4.064 1.00 33.43 H new -ATOM 0 HD23 LEU A 198 1.608 -5.582 -2.705 1.00 33.43 H new -ATOM 1432 N LYS A 199 -2.452 -6.186 -0.250 1.00 37.34 N -ATOM 1433 CA LYS A 199 -2.845 -7.445 0.390 1.00 35.34 C -ATOM 1434 C LYS A 199 -4.356 -7.643 0.462 1.00 34.72 C -ATOM 1435 O LYS A 199 -4.869 -8.727 0.168 1.00 35.12 O -ATOM 1436 CB LYS A 199 -2.227 -7.533 1.801 1.00 35.71 C -ATOM 1437 CG LYS A 199 -0.703 -7.694 1.814 1.00 35.26 C -ATOM 1438 CD LYS A 199 -0.220 -8.238 3.167 1.00 35.56 C -ATOM 1439 CE LYS A 199 1.260 -8.619 3.146 1.00 33.86 C -ATOM 1440 NZ LYS A 199 2.205 -7.464 3.130 1.00 34.45 N -ATOM 0 H LYS A 199 -1.871 -5.597 0.312 1.00 37.34 H new -ATOM 0 HA LYS A 199 -2.457 -8.256 -0.244 1.00 35.34 H new -ATOM 0 HB2 LYS A 199 -2.493 -6.625 2.362 1.00 35.71 H new -ATOM 0 HB3 LYS A 199 -2.678 -8.383 2.333 1.00 35.71 H new -ATOM 0 HG2 LYS A 199 -0.395 -8.377 1.008 1.00 35.26 H new -ATOM 0 HG3 LYS A 199 -0.226 -6.724 1.613 1.00 35.26 H new -ATOM 0 HD2 LYS A 199 -0.390 -7.480 3.946 1.00 35.56 H new -ATOM 0 HD3 LYS A 199 -0.819 -9.119 3.440 1.00 35.56 H new -ATOM 0 HE2 LYS A 199 1.477 -9.239 4.028 1.00 33.86 H new -ATOM 0 HE3 LYS A 199 1.451 -9.242 2.260 1.00 33.86 H new -ATOM 0 HZ1 LYS A 199 3.145 -7.801 3.183 1.00 34.45 H new -ATOM 0 HZ2 LYS A 199 2.084 -6.946 2.284 1.00 34.45 H new -ATOM 0 HZ3 LYS A 199 2.020 -6.870 3.913 1.00 34.45 H new -ATOM 1441 N CYS A 200 -5.075 -6.598 0.853 1.00 35.05 N -ATOM 1442 CA CYS A 200 -6.531 -6.683 0.961 1.00 33.99 C -ATOM 1443 C CYS A 200 -7.190 -6.810 -0.401 1.00 33.46 C -ATOM 1444 O CYS A 200 -8.190 -7.516 -0.565 1.00 31.83 O -ATOM 1445 CB CYS A 200 -7.074 -5.446 1.689 1.00 37.56 C -ATOM 1446 SG CYS A 200 -6.540 -5.324 3.435 1.00 41.67 S -ATOM 0 H CYS A 200 -4.689 -5.707 1.094 1.00 35.05 H new -ATOM 0 HA CYS A 200 -6.772 -7.589 1.537 1.00 33.99 H new -ATOM 0 HB2 CYS A 200 -6.748 -4.543 1.152 1.00 37.56 H new -ATOM 0 HB3 CYS A 200 -8.173 -5.463 1.652 1.00 37.56 H new -ATOM 1447 N ALA A 201 -6.631 -6.115 -1.385 1.00 35.53 N -ATOM 1448 CA ALA A 201 -7.173 -6.163 -2.743 1.00 36.05 C -ATOM 1449 C ALA A 201 -6.962 -7.567 -3.292 1.00 36.70 C -ATOM 1450 O ALA A 201 -7.859 -8.138 -3.916 1.00 38.39 O -ATOM 1451 CB ALA A 201 -6.485 -5.128 -3.622 1.00 32.45 C -ATOM 0 H ALA A 201 -5.828 -5.529 -1.275 1.00 35.53 H new -ATOM 0 HA ALA A 201 -8.248 -5.929 -2.732 1.00 36.05 H new -ATOM 0 HB1 ALA A 201 -6.901 -5.175 -4.639 1.00 32.45 H new -ATOM 0 HB2 ALA A 201 -6.650 -4.124 -3.205 1.00 32.45 H new -ATOM 0 HB3 ALA A 201 -5.406 -5.336 -3.658 1.00 32.45 H new -ATOM 1452 N SER A 202 -5.785 -8.133 -3.051 1.00 37.02 N -ATOM 1453 CA SER A 202 -5.523 -9.491 -3.533 1.00 40.04 C -ATOM 1454 C SER A 202 -6.556 -10.439 -2.944 1.00 41.33 C -ATOM 1455 O SER A 202 -7.184 -11.219 -3.670 1.00 43.09 O -ATOM 1456 CB SER A 202 -4.130 -9.965 -3.122 1.00 37.86 C -ATOM 1457 OG SER A 202 -3.156 -9.040 -3.541 1.00 38.27 O -ATOM 0 H SER A 202 -5.033 -7.702 -2.552 1.00 37.02 H new -ATOM 0 HA SER A 202 -5.583 -9.484 -4.631 1.00 40.04 H new -ATOM 0 HB2 SER A 202 -4.084 -10.087 -2.030 1.00 37.86 H new -ATOM 0 HB3 SER A 202 -3.925 -10.951 -3.565 1.00 37.86 H new -ATOM 0 HG SER A 202 -3.232 -8.205 -2.996 1.00 38.27 H new -ATOM 1458 N LEU A 203 -6.723 -10.371 -1.626 1.00 41.47 N -ATOM 1459 CA LEU A 203 -7.679 -11.224 -0.929 1.00 43.12 C -ATOM 1460 C LEU A 203 -9.107 -10.967 -1.376 1.00 43.97 C -ATOM 1461 O LEU A 203 -9.838 -11.893 -1.736 1.00 42.43 O -ATOM 1462 CB LEU A 203 -7.571 -11.010 0.591 1.00 43.60 C -ATOM 1463 CG LEU A 203 -6.423 -11.771 1.256 1.00 43.25 C -ATOM 1464 CD1 LEU A 203 -6.181 -11.279 2.685 1.00 43.72 C -ATOM 1465 CD2 LEU A 203 -6.771 -13.265 1.224 1.00 44.50 C -ATOM 0 H LEU A 203 -6.218 -9.746 -1.031 1.00 41.47 H new -ATOM 0 HA LEU A 203 -7.428 -12.265 -1.180 1.00 43.12 H new -ATOM 0 HB2 LEU A 203 -7.446 -9.935 0.790 1.00 43.60 H new -ATOM 0 HB3 LEU A 203 -8.518 -11.316 1.060 1.00 43.60 H new -ATOM 0 HG LEU A 203 -5.485 -11.594 0.709 1.00 43.25 H new -ATOM 0 HD11 LEU A 203 -5.351 -11.846 3.133 1.00 43.72 H new -ATOM 0 HD12 LEU A 203 -5.926 -10.209 2.667 1.00 43.72 H new -ATOM 0 HD13 LEU A 203 -7.092 -11.428 3.284 1.00 43.72 H new -ATOM 0 HD21 LEU A 203 -5.962 -13.841 1.697 1.00 44.50 H new -ATOM 0 HD22 LEU A 203 -7.710 -13.435 1.772 1.00 44.50 H new -ATOM 0 HD23 LEU A 203 -6.892 -13.592 0.181 1.00 44.50 H new -ATOM 1466 N GLN A 204 -9.497 -9.698 -1.373 1.00 45.94 N -ATOM 1467 CA GLN A 204 -10.856 -9.331 -1.750 1.00 48.70 C -ATOM 1468 C GLN A 204 -11.264 -9.420 -3.224 1.00 48.77 C -ATOM 1469 O GLN A 204 -12.418 -9.746 -3.521 1.00 48.86 O -ATOM 1470 CB GLN A 204 -11.164 -7.931 -1.208 1.00 51.24 C -ATOM 1471 CG GLN A 204 -11.531 -7.931 0.277 1.00 55.20 C -ATOM 1472 CD GLN A 204 -11.507 -6.552 0.888 1.00 58.23 C -ATOM 1473 OE1 GLN A 204 -12.010 -5.586 0.303 1.00 60.41 O -ATOM 1474 NE2 GLN A 204 -10.933 -6.449 2.085 1.00 59.61 N -ATOM 0 H GLN A 204 -8.910 -8.928 -1.121 1.00 45.94 H new -ATOM 0 HA GLN A 204 -11.466 -10.123 -1.291 1.00 48.70 H new -ATOM 0 HB2 GLN A 204 -10.289 -7.283 -1.363 1.00 51.24 H new -ATOM 0 HB3 GLN A 204 -11.993 -7.495 -1.785 1.00 51.24 H new -ATOM 0 HG2 GLN A 204 -12.534 -8.364 0.401 1.00 55.20 H new -ATOM 0 HG3 GLN A 204 -10.830 -8.580 0.823 1.00 55.20 H new -ATOM 0 HE21 GLN A 204 -10.896 -5.563 2.547 1.00 59.61 H new -ATOM 0 HE22 GLN A 204 -10.538 -7.258 2.522 1.00 59.61 H new -ATOM 1475 N LYS A 205 -10.347 -9.150 -4.148 1.00 49.03 N -ATOM 1476 CA LYS A 205 -10.717 -9.182 -5.564 1.00 51.90 C -ATOM 1477 C LYS A 205 -10.270 -10.436 -6.316 1.00 52.53 C -ATOM 1478 O LYS A 205 -10.808 -10.760 -7.374 1.00 53.29 O -ATOM 1479 CB LYS A 205 -10.173 -7.932 -6.273 1.00 52.64 C -ATOM 1480 CG LYS A 205 -10.662 -6.622 -5.647 1.00 57.61 C -ATOM 1481 CD LYS A 205 -10.147 -5.386 -6.386 1.00 58.07 C -ATOM 0 H LYS A 205 -9.393 -8.918 -3.959 1.00 49.03 H new -ATOM 0 HA LYS A 205 -11.817 -9.201 -5.581 1.00 51.90 H new -ATOM 0 HB2 LYS A 205 -9.073 -7.954 -6.249 1.00 52.64 H new -ATOM 0 HB3 LYS A 205 -10.472 -7.959 -7.331 1.00 52.64 H new -ATOM 0 HG2 LYS A 205 -11.762 -6.610 -5.644 1.00 57.61 H new -ATOM 0 HG3 LYS A 205 -10.337 -6.578 -4.597 1.00 57.61 H new -ATOM 1482 N PHE A 206 -9.302 -11.156 -5.765 1.00 52.13 N -ATOM 1483 CA PHE A 206 -8.797 -12.336 -6.438 1.00 50.02 C -ATOM 1484 C PHE A 206 -8.941 -13.645 -5.678 1.00 50.39 C -ATOM 1485 O PHE A 206 -8.873 -14.711 -6.284 1.00 51.91 O -ATOM 1486 CB PHE A 206 -7.342 -12.093 -6.818 1.00 49.37 C -ATOM 1487 CG PHE A 206 -7.165 -10.973 -7.801 1.00 47.80 C -ATOM 1488 CD1 PHE A 206 -7.369 -11.188 -9.160 1.00 44.75 C -ATOM 1489 CD2 PHE A 206 -6.843 -9.692 -7.365 1.00 47.55 C -ATOM 1490 CE1 PHE A 206 -7.257 -10.144 -10.066 1.00 44.82 C -ATOM 1491 CE2 PHE A 206 -6.728 -8.633 -8.271 1.00 46.47 C -ATOM 1492 CZ PHE A 206 -6.934 -8.859 -9.620 1.00 44.71 C -ATOM 0 H PHE A 206 -8.869 -10.950 -4.888 1.00 52.13 H new -ATOM 0 HA PHE A 206 -9.432 -12.476 -7.325 1.00 50.02 H new -ATOM 0 HB2 PHE A 206 -6.765 -11.868 -5.909 1.00 49.37 H new -ATOM 0 HB3 PHE A 206 -6.923 -13.016 -7.245 1.00 49.37 H new -ATOM 0 HD1 PHE A 206 -7.622 -12.196 -9.520 1.00 44.75 H new -ATOM 0 HD2 PHE A 206 -6.677 -9.510 -6.293 1.00 47.55 H new -ATOM 0 HE1 PHE A 206 -7.423 -10.327 -11.138 1.00 44.82 H new -ATOM 0 HE2 PHE A 206 -6.475 -7.624 -7.912 1.00 46.47 H new -ATOM 0 HZ PHE A 206 -6.844 -8.031 -10.339 1.00 44.71 H new -ATOM 1493 N GLY A 207 -9.147 -13.585 -4.365 1.00 48.94 N -ATOM 1494 CA GLY A 207 -9.304 -14.817 -3.613 1.00 47.42 C -ATOM 1495 C GLY A 207 -8.082 -15.189 -2.800 1.00 47.22 C -ATOM 1496 O GLY A 207 -6.980 -14.729 -3.082 1.00 45.51 O -ATOM 0 H GLY A 207 -9.206 -12.743 -3.829 1.00 48.94 H new -ATOM 0 HA2 GLY A 207 -10.167 -14.718 -2.938 1.00 47.42 H new -ATOM 0 HA3 GLY A 207 -9.534 -15.636 -4.310 1.00 47.42 H new -ATOM 1497 N GLU A 208 -8.265 -16.037 -1.792 1.00 49.55 N -ATOM 1498 CA GLU A 208 -7.139 -16.428 -0.952 1.00 50.09 C -ATOM 1499 C GLU A 208 -6.104 -17.259 -1.692 1.00 47.31 C -ATOM 1500 O GLU A 208 -4.925 -17.270 -1.321 1.00 46.99 O -ATOM 1501 CB GLU A 208 -7.611 -17.154 0.320 1.00 53.30 C -ATOM 1502 CG GLU A 208 -8.373 -18.447 0.123 1.00 59.45 C -ATOM 1503 CD GLU A 208 -8.123 -19.440 1.264 1.00 62.84 C -ATOM 1504 OE1 GLU A 208 -8.250 -19.054 2.453 1.00 63.85 O -ATOM 1505 OE2 GLU A 208 -7.797 -20.610 0.967 1.00 65.92 O -ATOM 0 H GLU A 208 -9.142 -16.449 -1.546 1.00 49.55 H new -ATOM 0 HA GLU A 208 -6.643 -15.492 -0.657 1.00 50.09 H new -ATOM 0 HB2 GLU A 208 -6.728 -17.367 0.941 1.00 53.30 H new -ATOM 0 HB3 GLU A 208 -8.248 -16.464 0.893 1.00 53.30 H new -ATOM 0 HG2 GLU A 208 -9.449 -18.231 0.055 1.00 59.45 H new -ATOM 0 HG3 GLU A 208 -8.076 -18.905 -0.832 1.00 59.45 H new -ATOM 1506 N ARG A 209 -6.520 -17.935 -2.753 1.00 45.09 N -ATOM 1507 CA ARG A 209 -5.560 -18.725 -3.505 1.00 45.78 C -ATOM 1508 C ARG A 209 -4.484 -17.798 -4.070 1.00 44.60 C -ATOM 1509 O ARG A 209 -3.294 -18.128 -4.082 1.00 46.06 O -ATOM 1510 CB ARG A 209 -6.250 -19.485 -4.634 1.00 48.12 C -ATOM 1511 CG ARG A 209 -5.354 -20.533 -5.295 1.00 54.75 C -ATOM 1512 CD ARG A 209 -6.125 -21.351 -6.336 1.00 61.20 C -ATOM 1513 NE ARG A 209 -6.212 -20.678 -7.635 1.00 67.39 N -ATOM 1514 CZ ARG A 209 -7.261 -20.747 -8.458 1.00 69.91 C -ATOM 1515 NH1 ARG A 209 -8.336 -21.456 -8.124 1.00 69.89 N -ATOM 1516 NH2 ARG A 209 -7.231 -20.115 -9.626 1.00 70.69 N -ATOM 0 H ARG A 209 -7.459 -17.954 -3.095 1.00 45.09 H new -ATOM 0 HA ARG A 209 -5.097 -19.464 -2.834 1.00 45.78 H new -ATOM 0 HB2 ARG A 209 -7.149 -19.979 -4.238 1.00 48.12 H new -ATOM 0 HB3 ARG A 209 -6.587 -18.768 -5.397 1.00 48.12 H new -ATOM 0 HG2 ARG A 209 -4.499 -20.036 -5.776 1.00 54.75 H new -ATOM 0 HG3 ARG A 209 -4.945 -21.206 -4.527 1.00 54.75 H new -ATOM 0 HD2 ARG A 209 -5.634 -22.327 -6.466 1.00 61.20 H new -ATOM 0 HD3 ARG A 209 -7.140 -21.549 -5.962 1.00 61.20 H new -ATOM 0 HE ARG A 209 -5.429 -20.128 -7.926 1.00 67.39 H new -ATOM 0 HH11 ARG A 209 -8.363 -21.942 -7.251 1.00 69.89 H new -ATOM 0 HH12 ARG A 209 -9.117 -21.502 -8.746 1.00 69.89 H new -ATOM 0 HH21 ARG A 209 -6.423 -19.588 -9.889 1.00 70.69 H new -ATOM 0 HH22 ARG A 209 -8.017 -20.166 -10.243 1.00 70.69 H new -ATOM 1517 N ALA A 210 -4.901 -16.625 -4.525 1.00 41.92 N -ATOM 1518 CA ALA A 210 -3.964 -15.656 -5.081 1.00 39.13 C -ATOM 1519 C ALA A 210 -3.017 -15.170 -3.988 1.00 36.42 C -ATOM 1520 O ALA A 210 -1.829 -15.016 -4.219 1.00 37.00 O -ATOM 1521 CB ALA A 210 -4.734 -14.451 -5.696 1.00 38.45 C -ATOM 0 H ALA A 210 -5.856 -16.327 -4.521 1.00 41.92 H new -ATOM 0 HA ALA A 210 -3.379 -16.141 -5.877 1.00 39.13 H new -ATOM 0 HB1 ALA A 210 -4.015 -13.729 -6.111 1.00 38.45 H new -ATOM 0 HB2 ALA A 210 -5.397 -14.809 -6.497 1.00 38.45 H new -ATOM 0 HB3 ALA A 210 -5.335 -13.962 -4.915 1.00 38.45 H new -ATOM 1522 N PHE A 211 -3.546 -14.924 -2.796 1.00 35.13 N -ATOM 1523 CA PHE A 211 -2.708 -14.447 -1.708 1.00 36.42 C -ATOM 1524 C PHE A 211 -1.726 -15.534 -1.246 1.00 36.24 C -ATOM 1525 O PHE A 211 -0.543 -15.252 -1.031 1.00 34.71 O -ATOM 1526 CB PHE A 211 -3.576 -13.965 -0.539 1.00 36.07 C -ATOM 1527 CG PHE A 211 -2.780 -13.400 0.617 1.00 39.07 C -ATOM 1528 CD1 PHE A 211 -2.541 -12.026 0.717 1.00 38.48 C -ATOM 1529 CD2 PHE A 211 -2.272 -14.247 1.612 1.00 38.09 C -ATOM 1530 CE1 PHE A 211 -1.812 -11.491 1.791 1.00 39.46 C -ATOM 1531 CE2 PHE A 211 -1.541 -13.737 2.688 1.00 40.44 C -ATOM 1532 CZ PHE A 211 -1.307 -12.351 2.785 1.00 41.62 C -ATOM 0 H PHE A 211 -4.512 -15.042 -2.567 1.00 35.13 H new -ATOM 0 HA PHE A 211 -2.116 -13.597 -2.078 1.00 36.42 H new -ATOM 0 HB2 PHE A 211 -4.272 -13.196 -0.904 1.00 36.07 H new -ATOM 0 HB3 PHE A 211 -4.186 -14.805 -0.176 1.00 36.07 H new -ATOM 0 HD1 PHE A 211 -2.931 -11.352 -0.060 1.00 38.48 H new -ATOM 0 HD2 PHE A 211 -2.452 -15.330 1.545 1.00 38.09 H new -ATOM 0 HE1 PHE A 211 -1.636 -10.407 1.856 1.00 39.46 H new -ATOM 0 HE2 PHE A 211 -1.149 -14.417 3.459 1.00 40.44 H new -ATOM 0 HZ PHE A 211 -0.734 -11.944 3.631 1.00 41.62 H new -ATOM 1533 N LYS A 212 -2.217 -16.766 -1.104 1.00 38.60 N -ATOM 1534 CA LYS A 212 -1.367 -17.901 -0.695 1.00 39.75 C -ATOM 1535 C LYS A 212 -0.200 -18.046 -1.645 1.00 38.29 C -ATOM 1536 O LYS A 212 0.950 -18.218 -1.207 1.00 37.17 O -ATOM 1537 CB LYS A 212 -2.150 -19.221 -0.689 1.00 40.51 C -ATOM 1538 CG LYS A 212 -2.998 -19.448 0.534 1.00 45.26 C -ATOM 1539 CD LYS A 212 -3.817 -20.711 0.364 1.00 49.70 C -ATOM 1540 CE LYS A 212 -4.771 -20.927 1.533 1.00 51.64 C -ATOM 1541 NZ LYS A 212 -5.708 -22.064 1.250 1.00 53.76 N -ATOM 0 H LYS A 212 -3.175 -17.005 -1.261 1.00 38.60 H new -ATOM 0 HA LYS A 212 -1.012 -17.690 0.324 1.00 39.75 H new -ATOM 0 HB2 LYS A 212 -2.798 -19.250 -1.577 1.00 40.51 H new -ATOM 0 HB3 LYS A 212 -1.437 -20.054 -0.783 1.00 40.51 H new -ATOM 0 HG2 LYS A 212 -2.358 -19.532 1.425 1.00 45.26 H new -ATOM 0 HG3 LYS A 212 -3.663 -18.587 0.695 1.00 45.26 H new -ATOM 0 HD2 LYS A 212 -4.391 -20.653 -0.572 1.00 49.70 H new -ATOM 0 HD3 LYS A 212 -3.143 -21.576 0.275 1.00 49.70 H new -ATOM 0 HE2 LYS A 212 -4.197 -21.137 2.448 1.00 51.64 H new -ATOM 0 HE3 LYS A 212 -5.346 -20.008 1.718 1.00 51.64 H new -ATOM 0 HZ1 LYS A 212 -6.648 -21.723 1.222 1.00 53.76 H new -ATOM 0 HZ2 LYS A 212 -5.477 -22.476 0.368 1.00 53.76 H new -ATOM 0 HZ3 LYS A 212 -5.625 -22.752 1.971 1.00 53.76 H new -ATOM 1542 N ALA A 213 -0.484 -17.966 -2.948 1.00 37.37 N -ATOM 1543 CA ALA A 213 0.589 -18.091 -3.942 1.00 36.82 C -ATOM 1544 C ALA A 213 1.627 -17.008 -3.662 1.00 36.70 C -ATOM 1545 O ALA A 213 2.828 -17.283 -3.604 1.00 37.18 O -ATOM 1546 CB ALA A 213 0.039 -17.952 -5.356 1.00 37.88 C -ATOM 0 H ALA A 213 -1.399 -17.823 -3.325 1.00 37.37 H new -ATOM 0 HA ALA A 213 1.051 -19.086 -3.866 1.00 36.82 H new -ATOM 0 HB1 ALA A 213 0.861 -18.049 -6.081 1.00 37.88 H new -ATOM 0 HB2 ALA A 213 -0.706 -18.740 -5.539 1.00 37.88 H new -ATOM 0 HB3 ALA A 213 -0.435 -16.966 -5.470 1.00 37.88 H new -ATOM 1547 N TRP A 214 1.153 -15.777 -3.466 1.00 35.05 N -ATOM 1548 CA TRP A 214 2.043 -14.657 -3.155 1.00 33.61 C -ATOM 1549 C TRP A 214 2.885 -14.949 -1.888 1.00 32.41 C -ATOM 1550 O TRP A 214 4.097 -14.678 -1.841 1.00 30.40 O -ATOM 1551 CB TRP A 214 1.217 -13.383 -2.919 1.00 33.74 C -ATOM 1552 CG TRP A 214 2.056 -12.234 -2.558 1.00 31.46 C -ATOM 1553 CD1 TRP A 214 2.735 -11.438 -3.414 1.00 32.11 C -ATOM 1554 CD2 TRP A 214 2.423 -11.816 -1.235 1.00 32.11 C -ATOM 1555 NE1 TRP A 214 3.515 -10.557 -2.714 1.00 35.53 N -ATOM 1556 CE2 TRP A 214 3.349 -10.774 -1.373 1.00 32.18 C -ATOM 1557 CE3 TRP A 214 2.068 -12.238 0.053 1.00 34.49 C -ATOM 1558 CZ2 TRP A 214 3.923 -10.127 -0.274 1.00 36.49 C -ATOM 1559 CZ3 TRP A 214 2.638 -11.599 1.146 1.00 34.78 C -ATOM 1560 CH2 TRP A 214 3.560 -10.559 0.976 1.00 36.16 C -ATOM 0 H TRP A 214 0.184 -15.536 -3.516 1.00 35.05 H new -ATOM 0 HA TRP A 214 2.721 -14.517 -4.010 1.00 33.61 H new -ATOM 0 HB2 TRP A 214 0.646 -13.146 -3.828 1.00 33.74 H new -ATOM 0 HB3 TRP A 214 0.486 -13.566 -2.118 1.00 33.74 H new -ATOM 0 HD1 TRP A 214 2.670 -11.490 -4.511 1.00 32.11 H new -ATOM 0 HE1 TRP A 214 4.112 -9.864 -3.119 1.00 35.53 H new -ATOM 0 HE3 TRP A 214 1.351 -13.060 0.196 1.00 34.49 H new -ATOM 0 HZ2 TRP A 214 4.639 -9.302 -0.407 1.00 36.49 H new -ATOM 0 HZ3 TRP A 214 2.361 -11.915 2.162 1.00 34.78 H new -ATOM 0 HH2 TRP A 214 4.002 -10.079 1.862 1.00 36.16 H new -ATOM 1561 N ALA A 215 2.238 -15.474 -0.853 1.00 31.76 N -ATOM 1562 CA ALA A 215 2.943 -15.777 0.394 1.00 35.44 C -ATOM 1563 C ALA A 215 4.032 -16.859 0.221 1.00 35.35 C -ATOM 1564 O ALA A 215 5.181 -16.655 0.627 1.00 34.84 O -ATOM 1565 CB ALA A 215 1.945 -16.194 1.467 1.00 36.53 C -ATOM 0 H ALA A 215 1.262 -15.692 -0.848 1.00 31.76 H new -ATOM 0 HA ALA A 215 3.460 -14.857 0.705 1.00 35.44 H new -ATOM 0 HB1 ALA A 215 2.482 -16.420 2.400 1.00 36.53 H new -ATOM 0 HB2 ALA A 215 1.232 -15.375 1.644 1.00 36.53 H new -ATOM 0 HB3 ALA A 215 1.399 -17.089 1.133 1.00 36.53 H new -ATOM 1566 N VAL A 216 3.676 -17.988 -0.397 1.00 35.76 N -ATOM 1567 CA VAL A 216 4.637 -19.071 -0.621 1.00 36.44 C -ATOM 1568 C VAL A 216 5.908 -18.541 -1.277 1.00 38.79 C -ATOM 1569 O VAL A 216 7.013 -18.737 -0.752 1.00 39.87 O -ATOM 1570 CB VAL A 216 4.059 -20.199 -1.526 1.00 34.50 C -ATOM 1571 CG1 VAL A 216 5.153 -21.226 -1.845 1.00 34.31 C -ATOM 1572 CG2 VAL A 216 2.900 -20.880 -0.834 1.00 32.18 C -ATOM 0 H VAL A 216 2.756 -18.172 -0.742 1.00 35.76 H new -ATOM 0 HA VAL A 216 4.861 -19.490 0.371 1.00 36.44 H new -ATOM 0 HB VAL A 216 3.700 -19.752 -2.465 1.00 34.50 H new -ATOM 0 HG11 VAL A 216 4.737 -22.019 -2.484 1.00 34.31 H new -ATOM 0 HG12 VAL A 216 5.981 -20.729 -2.371 1.00 34.31 H new -ATOM 0 HG13 VAL A 216 5.526 -21.668 -0.909 1.00 34.31 H new -ATOM 0 HG21 VAL A 216 2.500 -21.674 -1.482 1.00 32.18 H new -ATOM 0 HG22 VAL A 216 3.245 -21.320 0.113 1.00 32.18 H new -ATOM 0 HG23 VAL A 216 2.110 -20.142 -0.629 1.00 32.18 H new -ATOM 1573 N ALA A 217 5.748 -17.868 -2.419 1.00 38.63 N -ATOM 1574 CA ALA A 217 6.883 -17.305 -3.147 1.00 38.55 C -ATOM 1575 C ALA A 217 7.658 -16.316 -2.289 1.00 38.38 C -ATOM 1576 O ALA A 217 8.881 -16.391 -2.177 1.00 40.81 O -ATOM 1577 CB ALA A 217 6.399 -16.618 -4.440 1.00 38.54 C -ATOM 0 H ALA A 217 4.860 -17.704 -2.849 1.00 38.63 H new -ATOM 0 HA ALA A 217 7.560 -18.132 -3.407 1.00 38.55 H new -ATOM 0 HB1 ALA A 217 7.262 -16.199 -4.978 1.00 38.54 H new -ATOM 0 HB2 ALA A 217 5.891 -17.355 -5.080 1.00 38.54 H new -ATOM 0 HB3 ALA A 217 5.698 -15.809 -4.186 1.00 38.54 H new -ATOM 1578 N ARG A 218 6.948 -15.386 -1.670 1.00 39.38 N -ATOM 1579 CA ARG A 218 7.609 -14.395 -0.843 1.00 39.81 C -ATOM 1580 C ARG A 218 8.303 -14.993 0.400 1.00 40.46 C -ATOM 1581 O ARG A 218 9.418 -14.587 0.748 1.00 38.33 O -ATOM 1582 CB ARG A 218 6.598 -13.334 -0.411 1.00 40.50 C -ATOM 1583 CG ARG A 218 7.170 -12.264 0.488 1.00 40.41 C -ATOM 1584 CD ARG A 218 8.167 -11.427 -0.245 1.00 42.97 C -ATOM 1585 NE ARG A 218 8.806 -10.453 0.637 1.00 48.54 N -ATOM 1586 CZ ARG A 218 10.113 -10.430 0.889 1.00 52.75 C -ATOM 1587 NH1 ARG A 218 10.931 -11.326 0.332 1.00 54.49 N -ATOM 1588 NH2 ARG A 218 10.611 -9.507 1.695 1.00 55.10 N -ATOM 0 H ARG A 218 5.953 -15.300 -1.722 1.00 39.38 H new -ATOM 0 HA ARG A 218 8.403 -13.948 -1.458 1.00 39.81 H new -ATOM 0 HB2 ARG A 218 6.178 -12.857 -1.309 1.00 40.50 H new -ATOM 0 HB3 ARG A 218 5.765 -13.828 0.110 1.00 40.50 H new -ATOM 0 HG2 ARG A 218 6.358 -11.626 0.868 1.00 40.41 H new -ATOM 0 HG3 ARG A 218 7.648 -12.731 1.362 1.00 40.41 H new -ATOM 0 HD2 ARG A 218 8.934 -12.076 -0.692 1.00 42.97 H new -ATOM 0 HD3 ARG A 218 7.668 -10.901 -1.073 1.00 42.97 H new -ATOM 0 HE ARG A 218 8.229 -9.765 1.076 1.00 48.54 H new -ATOM 0 HH11 ARG A 218 10.564 -12.025 -0.282 1.00 54.49 H new -ATOM 0 HH12 ARG A 218 11.911 -11.299 0.529 1.00 54.49 H new -ATOM 0 HH21 ARG A 218 10.006 -8.829 2.113 1.00 55.10 H new -ATOM 0 HH22 ARG A 218 11.592 -9.487 1.886 1.00 55.10 H new -ATOM 1589 N LEU A 219 7.648 -15.931 1.084 1.00 40.22 N -ATOM 1590 CA LEU A 219 8.265 -16.519 2.277 1.00 41.28 C -ATOM 1591 C LEU A 219 9.372 -17.519 1.907 1.00 42.70 C -ATOM 1592 O LEU A 219 10.361 -17.660 2.635 1.00 44.65 O -ATOM 1593 CB LEU A 219 7.202 -17.167 3.163 1.00 38.46 C -ATOM 1594 CG LEU A 219 6.111 -16.189 3.625 1.00 38.72 C -ATOM 1595 CD1 LEU A 219 5.206 -16.861 4.629 1.00 41.47 C -ATOM 1596 CD2 LEU A 219 6.732 -14.965 4.263 1.00 39.01 C -ATOM 0 H LEU A 219 6.742 -16.284 0.851 1.00 40.22 H new -ATOM 0 HA LEU A 219 8.742 -15.709 2.848 1.00 41.28 H new -ATOM 0 HB2 LEU A 219 6.732 -17.995 2.612 1.00 38.46 H new -ATOM 0 HB3 LEU A 219 7.689 -17.604 4.047 1.00 38.46 H new -ATOM 0 HG LEU A 219 5.527 -15.883 2.744 1.00 38.72 H new -ATOM 0 HD11 LEU A 219 4.429 -16.154 4.954 1.00 41.47 H new -ATOM 0 HD12 LEU A 219 4.732 -17.739 4.166 1.00 41.47 H new -ATOM 0 HD13 LEU A 219 5.797 -17.181 5.500 1.00 41.47 H new -ATOM 0 HD21 LEU A 219 5.937 -14.277 4.587 1.00 39.01 H new -ATOM 0 HD22 LEU A 219 7.331 -15.269 5.134 1.00 39.01 H new -ATOM 0 HD23 LEU A 219 7.379 -14.458 3.532 1.00 39.01 H new -ATOM 1597 N SER A 220 9.228 -18.190 0.767 1.00 42.25 N -ATOM 1598 CA SER A 220 10.252 -19.129 0.328 1.00 43.08 C -ATOM 1599 C SER A 220 11.532 -18.355 0.002 1.00 45.62 C -ATOM 1600 O SER A 220 12.639 -18.844 0.235 1.00 45.18 O -ATOM 1601 CB SER A 220 9.775 -19.920 -0.896 1.00 39.72 C -ATOM 1602 OG SER A 220 8.667 -20.741 -0.560 1.00 33.32 O -ATOM 0 H SER A 220 8.443 -18.105 0.154 1.00 42.25 H new -ATOM 0 HA SER A 220 10.454 -19.849 1.134 1.00 43.08 H new -ATOM 0 HB2 SER A 220 9.493 -19.226 -1.701 1.00 39.72 H new -ATOM 0 HB3 SER A 220 10.597 -20.542 -1.280 1.00 39.72 H new -ATOM 0 HG SER A 220 7.820 -20.287 -0.835 1.00 33.32 H new -ATOM 1603 N GLN A 221 11.393 -17.145 -0.543 1.00 47.47 N -ATOM 1604 CA GLN A 221 12.583 -16.330 -0.836 1.00 48.74 C -ATOM 1605 C GLN A 221 13.281 -15.881 0.461 1.00 48.82 C -ATOM 1606 O GLN A 221 14.510 -15.764 0.523 1.00 47.24 O -ATOM 1607 CB GLN A 221 12.215 -15.062 -1.600 1.00 49.43 C -ATOM 1608 CG GLN A 221 11.972 -15.201 -3.077 1.00 51.05 C -ATOM 1609 CD GLN A 221 11.596 -13.860 -3.675 1.00 50.50 C -ATOM 1610 OE1 GLN A 221 10.627 -13.230 -3.239 1.00 50.93 O -ATOM 1611 NE2 GLN A 221 12.363 -13.407 -4.660 1.00 48.42 N -ATOM 0 H GLN A 221 10.518 -16.723 -0.781 1.00 47.47 H new -ATOM 0 HA GLN A 221 13.249 -16.965 -1.439 1.00 48.74 H new -ATOM 0 HB2 GLN A 221 11.309 -14.638 -1.143 1.00 49.43 H new -ATOM 0 HB3 GLN A 221 13.022 -14.329 -1.454 1.00 49.43 H new -ATOM 0 HG2 GLN A 221 12.875 -15.590 -3.570 1.00 51.05 H new -ATOM 0 HG3 GLN A 221 11.168 -15.930 -3.257 1.00 51.05 H new -ATOM 0 HE21 GLN A 221 12.166 -12.521 -5.080 1.00 48.42 H new -ATOM 0 HE22 GLN A 221 13.138 -13.951 -4.981 1.00 48.42 H new -ATOM 1612 N ARG A 222 12.474 -15.614 1.483 1.00 48.88 N -ATOM 1613 CA ARG A 222 12.970 -15.122 2.759 1.00 51.85 C -ATOM 1614 C ARG A 222 13.497 -16.211 3.695 1.00 51.32 C -ATOM 1615 O ARG A 222 14.415 -15.976 4.475 1.00 51.37 O -ATOM 1616 CB ARG A 222 11.855 -14.337 3.461 1.00 53.36 C -ATOM 1617 CG ARG A 222 12.311 -13.603 4.705 1.00 59.05 C -ATOM 1618 CD ARG A 222 11.194 -12.762 5.303 1.00 62.53 C -ATOM 1619 NE ARG A 222 10.709 -11.752 4.366 1.00 66.25 N -ATOM 1620 CZ ARG A 222 9.722 -10.904 4.638 1.00 67.65 C -ATOM 1621 NH1 ARG A 222 9.120 -10.941 5.821 1.00 66.86 N -ATOM 1622 NH2 ARG A 222 9.317 -10.037 3.719 1.00 68.71 N -ATOM 0 H ARG A 222 11.481 -15.730 1.449 1.00 48.88 H new -ATOM 0 HA ARG A 222 13.833 -14.480 2.529 1.00 51.85 H new -ATOM 0 HB2 ARG A 222 11.430 -13.610 2.753 1.00 53.36 H new -ATOM 0 HB3 ARG A 222 11.046 -15.031 3.733 1.00 53.36 H new -ATOM 0 HG2 ARG A 222 12.664 -14.330 5.452 1.00 59.05 H new -ATOM 0 HG3 ARG A 222 13.165 -12.956 4.457 1.00 59.05 H new -ATOM 0 HD2 ARG A 222 10.361 -13.417 5.599 1.00 62.53 H new -ATOM 0 HD3 ARG A 222 11.556 -12.269 6.217 1.00 62.53 H new -ATOM 0 HE ARG A 222 11.145 -11.695 3.468 1.00 66.25 H new -ATOM 0 HH11 ARG A 222 9.409 -11.607 6.508 1.00 66.86 H new -ATOM 0 HH12 ARG A 222 8.378 -10.303 6.024 1.00 66.86 H new -ATOM 0 HH21 ARG A 222 9.754 -10.021 2.820 1.00 68.71 H new -ATOM 0 HH22 ARG A 222 8.574 -9.400 3.925 1.00 68.71 H new -ATOM 1623 N PHE A 223 12.902 -17.396 3.611 1.00 50.55 N -ATOM 1624 CA PHE A 223 13.287 -18.522 4.454 1.00 47.89 C -ATOM 1625 C PHE A 223 13.673 -19.717 3.593 1.00 47.23 C -ATOM 1626 O PHE A 223 13.016 -20.757 3.624 1.00 46.35 O -ATOM 1627 CB PHE A 223 12.117 -18.886 5.362 1.00 47.07 C -ATOM 1628 CG PHE A 223 11.583 -17.725 6.145 1.00 47.89 C -ATOM 1629 CD1 PHE A 223 12.449 -16.746 6.641 1.00 47.70 C -ATOM 1630 CD2 PHE A 223 10.224 -17.636 6.448 1.00 48.96 C -ATOM 1631 CE1 PHE A 223 11.975 -15.696 7.434 1.00 45.95 C -ATOM 1632 CE2 PHE A 223 9.733 -16.586 7.245 1.00 48.41 C -ATOM 1633 CZ PHE A 223 10.619 -15.616 7.739 1.00 47.06 C -ATOM 0 H PHE A 223 12.159 -17.598 2.973 1.00 50.55 H new -ATOM 0 HA PHE A 223 14.156 -18.241 5.067 1.00 47.89 H new -ATOM 0 HB2 PHE A 223 11.307 -19.309 4.750 1.00 47.07 H new -ATOM 0 HB3 PHE A 223 12.437 -19.673 6.061 1.00 47.07 H new -ATOM 0 HD1 PHE A 223 13.522 -16.802 6.404 1.00 47.70 H new -ATOM 0 HD2 PHE A 223 9.529 -18.395 6.059 1.00 48.96 H new -ATOM 0 HE1 PHE A 223 12.672 -14.935 7.816 1.00 45.95 H new -ATOM 0 HE2 PHE A 223 8.660 -16.525 7.480 1.00 48.41 H new -ATOM 0 HZ PHE A 223 10.243 -14.794 8.366 1.00 47.06 H new -ATOM 1634 N PRO A 224 14.756 -19.578 2.820 1.00 47.40 N -ATOM 1635 CA PRO A 224 15.315 -20.579 1.904 1.00 48.79 C -ATOM 1636 C PRO A 224 15.613 -21.935 2.538 1.00 51.84 C -ATOM 1637 O PRO A 224 15.540 -22.964 1.869 1.00 52.03 O -ATOM 1638 CB PRO A 224 16.602 -19.925 1.409 1.00 48.75 C -ATOM 1639 CG PRO A 224 16.435 -18.488 1.702 1.00 47.69 C -ATOM 1640 CD PRO A 224 15.676 -18.443 2.972 1.00 47.04 C -ATOM 0 HA PRO A 224 14.589 -20.824 1.115 1.00 48.79 H new -ATOM 0 HB2 PRO A 224 17.482 -20.337 1.924 1.00 48.75 H new -ATOM 0 HB3 PRO A 224 16.749 -20.098 0.333 1.00 48.75 H new -ATOM 0 HG2 PRO A 224 17.409 -17.986 1.802 1.00 47.69 H new -ATOM 0 HG3 PRO A 224 15.891 -17.977 0.894 1.00 47.69 H new -ATOM 0 HD2 PRO A 224 16.332 -18.559 3.848 1.00 47.04 H new -ATOM 0 HD3 PRO A 224 15.138 -17.491 3.097 1.00 47.04 H new -ATOM 1641 N LYS A 225 15.977 -21.924 3.818 1.00 54.20 N -ATOM 1642 CA LYS A 225 16.309 -23.147 4.532 1.00 56.93 C -ATOM 1643 C LYS A 225 15.095 -23.857 5.127 1.00 59.60 C -ATOM 1644 O LYS A 225 15.175 -25.034 5.493 1.00 60.68 O -ATOM 1645 CB LYS A 225 17.325 -22.850 5.642 1.00 56.85 C -ATOM 1646 CG LYS A 225 18.694 -22.412 5.141 1.00 55.90 C -ATOM 0 H LYS A 225 16.047 -21.093 4.370 1.00 54.20 H new -ATOM 0 HA LYS A 225 16.742 -23.830 3.786 1.00 56.93 H new -ATOM 0 HB2 LYS A 225 16.918 -22.063 6.294 1.00 56.85 H new -ATOM 0 HB3 LYS A 225 17.446 -23.751 6.262 1.00 56.85 H new -ATOM 1647 N ALA A 226 13.974 -23.152 5.232 1.00 60.94 N -ATOM 1648 CA ALA A 226 12.770 -23.755 5.787 1.00 62.32 C -ATOM 1649 C ALA A 226 12.259 -24.849 4.856 1.00 63.69 C -ATOM 1650 O ALA A 226 12.571 -24.864 3.664 1.00 63.48 O -ATOM 1651 CB ALA A 226 11.698 -22.699 5.991 1.00 64.12 C -ATOM 0 H ALA A 226 13.876 -22.197 4.951 1.00 60.94 H new -ATOM 0 HA ALA A 226 13.014 -24.201 6.763 1.00 62.32 H new -ATOM 0 HB1 ALA A 226 10.796 -23.168 6.410 1.00 64.12 H new -ATOM 0 HB2 ALA A 226 12.067 -21.930 6.686 1.00 64.12 H new -ATOM 0 HB3 ALA A 226 11.453 -22.233 5.025 1.00 64.12 H new -ATOM 1652 N GLU A 227 11.476 -25.765 5.414 1.00 64.79 N -ATOM 1653 CA GLU A 227 10.914 -26.879 4.660 1.00 65.95 C -ATOM 1654 C GLU A 227 9.577 -26.495 4.051 1.00 65.22 C -ATOM 1655 O GLU A 227 8.844 -25.675 4.607 1.00 64.93 O -ATOM 1656 CB GLU A 227 10.717 -28.088 5.580 1.00 68.72 C -ATOM 1657 CG GLU A 227 11.983 -28.866 5.889 1.00 72.54 C -ATOM 1658 CD GLU A 227 12.514 -29.592 4.675 1.00 75.20 C -ATOM 1659 OE1 GLU A 227 12.891 -28.914 3.693 1.00 77.66 O -ATOM 1660 OE2 GLU A 227 12.548 -30.842 4.698 1.00 77.25 O -ATOM 0 H GLU A 227 11.219 -25.757 6.380 1.00 64.79 H new -ATOM 0 HA GLU A 227 11.616 -27.136 3.853 1.00 65.95 H new -ATOM 0 HB2 GLU A 227 10.276 -27.742 6.527 1.00 68.72 H new -ATOM 0 HB3 GLU A 227 9.989 -28.769 5.116 1.00 68.72 H new -ATOM 0 HG2 GLU A 227 12.752 -28.177 6.268 1.00 72.54 H new -ATOM 0 HG3 GLU A 227 11.779 -29.593 6.689 1.00 72.54 H new -ATOM 1661 N PHE A 228 9.253 -27.100 2.916 1.00 63.76 N -ATOM 1662 CA PHE A 228 7.996 -26.796 2.262 1.00 63.81 C -ATOM 1663 C PHE A 228 6.833 -26.867 3.237 1.00 63.19 C -ATOM 1664 O PHE A 228 6.008 -25.959 3.292 1.00 65.27 O -ATOM 1665 CB PHE A 228 7.731 -27.751 1.104 1.00 64.24 C -ATOM 1666 CG PHE A 228 6.434 -27.486 0.402 1.00 65.33 C -ATOM 1667 CD1 PHE A 228 6.259 -26.326 -0.344 1.00 65.34 C -ATOM 1668 CD2 PHE A 228 5.377 -28.379 0.509 1.00 66.17 C -ATOM 1669 CE1 PHE A 228 5.051 -26.060 -0.972 1.00 66.21 C -ATOM 1670 CE2 PHE A 228 4.158 -28.123 -0.117 1.00 67.45 C -ATOM 1671 CZ PHE A 228 3.995 -26.962 -0.858 1.00 67.50 C -ATOM 0 H PHE A 228 9.822 -27.777 2.449 1.00 63.76 H new -ATOM 0 HA PHE A 228 8.080 -25.770 1.875 1.00 63.81 H new -ATOM 0 HB2 PHE A 228 8.555 -27.674 0.379 1.00 64.24 H new -ATOM 0 HB3 PHE A 228 7.731 -28.784 1.482 1.00 64.24 H new -ATOM 0 HD1 PHE A 228 7.089 -25.610 -0.437 1.00 65.34 H new -ATOM 0 HD2 PHE A 228 5.503 -29.301 1.096 1.00 66.17 H new -ATOM 0 HE1 PHE A 228 4.927 -25.138 -1.559 1.00 66.21 H new -ATOM 0 HE2 PHE A 228 3.328 -28.839 -0.024 1.00 67.45 H new -ATOM 0 HZ PHE A 228 3.035 -26.754 -1.354 1.00 67.50 H new -ATOM 1672 N ALA A 229 6.760 -27.940 4.012 1.00 61.36 N -ATOM 1673 CA ALA A 229 5.662 -28.086 4.960 1.00 59.43 C -ATOM 1674 C ALA A 229 5.685 -26.988 6.023 1.00 58.14 C -ATOM 1675 O ALA A 229 4.658 -26.688 6.644 1.00 57.66 O -ATOM 1676 CB ALA A 229 5.715 -29.461 5.615 1.00 59.00 C -ATOM 0 H ALA A 229 7.418 -28.693 4.006 1.00 61.36 H new -ATOM 0 HA ALA A 229 4.719 -27.988 4.402 1.00 59.43 H new -ATOM 0 HB1 ALA A 229 4.883 -29.561 6.328 1.00 59.00 H new -ATOM 0 HB2 ALA A 229 5.630 -30.239 4.842 1.00 59.00 H new -ATOM 0 HB3 ALA A 229 6.670 -29.577 6.148 1.00 59.00 H new -ATOM 1677 N GLU A 230 6.852 -26.388 6.237 1.00 56.47 N -ATOM 1678 CA GLU A 230 6.964 -25.322 7.226 1.00 57.25 C -ATOM 1679 C GLU A 230 6.398 -24.042 6.601 1.00 56.43 C -ATOM 1680 O GLU A 230 5.469 -23.436 7.148 1.00 54.75 O -ATOM 1681 CB GLU A 230 8.425 -25.130 7.649 1.00 58.37 C -ATOM 1682 CG GLU A 230 8.619 -24.322 8.944 1.00 62.26 C -ATOM 1683 CD GLU A 230 7.816 -24.860 10.132 1.00 64.26 C -ATOM 1684 OE1 GLU A 230 7.894 -26.075 10.427 1.00 66.73 O -ATOM 1685 OE2 GLU A 230 7.105 -24.063 10.780 1.00 66.23 O -ATOM 0 H GLU A 230 7.701 -26.612 5.759 1.00 56.47 H new -ATOM 0 HA GLU A 230 6.397 -25.579 8.133 1.00 57.25 H new -ATOM 0 HB2 GLU A 230 8.888 -26.119 7.778 1.00 58.37 H new -ATOM 0 HB3 GLU A 230 8.965 -24.626 6.834 1.00 58.37 H new -ATOM 0 HG2 GLU A 230 9.687 -24.318 9.207 1.00 62.26 H new -ATOM 0 HG3 GLU A 230 8.329 -23.277 8.760 1.00 62.26 H new -ATOM 1686 N VAL A 231 6.944 -23.652 5.449 1.00 54.85 N -ATOM 1687 CA VAL A 231 6.461 -22.473 4.741 1.00 54.58 C -ATOM 1688 C VAL A 231 4.938 -22.573 4.626 1.00 53.39 C -ATOM 1689 O VAL A 231 4.221 -21.638 4.984 1.00 54.88 O -ATOM 1690 CB VAL A 231 7.099 -22.359 3.328 1.00 54.75 C -ATOM 1691 CG1 VAL A 231 6.429 -21.257 2.536 1.00 54.61 C -ATOM 1692 CG2 VAL A 231 8.584 -22.047 3.454 1.00 53.99 C -ATOM 0 H VAL A 231 7.702 -24.125 4.999 1.00 54.85 H new -ATOM 0 HA VAL A 231 6.746 -21.571 5.302 1.00 54.58 H new -ATOM 0 HB VAL A 231 6.963 -23.318 2.806 1.00 54.75 H new -ATOM 0 HG11 VAL A 231 6.890 -21.188 1.540 1.00 54.61 H new -ATOM 0 HG12 VAL A 231 5.357 -21.481 2.429 1.00 54.61 H new -ATOM 0 HG13 VAL A 231 6.552 -20.299 3.063 1.00 54.61 H new -ATOM 0 HG21 VAL A 231 9.029 -21.968 2.451 1.00 53.99 H new -ATOM 0 HG22 VAL A 231 8.715 -21.095 3.989 1.00 53.99 H new -ATOM 0 HG23 VAL A 231 9.082 -22.853 4.013 1.00 53.99 H new -ATOM 1693 N SER A 232 4.448 -23.722 4.171 1.00 52.71 N -ATOM 1694 CA SER A 232 3.006 -23.941 4.030 1.00 52.41 C -ATOM 1695 C SER A 232 2.250 -23.645 5.312 1.00 52.18 C -ATOM 1696 O SER A 232 1.109 -23.186 5.275 1.00 52.78 O -ATOM 1697 CB SER A 232 2.703 -25.391 3.633 1.00 52.96 C -ATOM 1698 OG SER A 232 3.385 -25.774 2.453 1.00 53.15 O -ATOM 0 H SER A 232 5.013 -24.501 3.899 1.00 52.71 H new -ATOM 0 HA SER A 232 2.673 -23.248 3.243 1.00 52.41 H new -ATOM 0 HB2 SER A 232 2.990 -26.063 4.455 1.00 52.96 H new -ATOM 0 HB3 SER A 232 1.620 -25.510 3.484 1.00 52.96 H new -ATOM 0 HG SER A 232 4.370 -25.790 2.627 1.00 53.15 H new -ATOM 1699 N LYS A 233 2.880 -23.931 6.448 1.00 51.55 N -ATOM 1700 CA LYS A 233 2.244 -23.710 7.744 1.00 49.81 C -ATOM 1701 C LYS A 233 2.233 -22.216 8.037 1.00 48.45 C -ATOM 1702 O LYS A 233 1.247 -21.667 8.545 1.00 47.13 O -ATOM 1703 CB LYS A 233 3.011 -24.470 8.845 1.00 50.14 C -ATOM 1704 CG LYS A 233 2.296 -24.551 10.207 1.00 48.81 C -ATOM 1705 CD LYS A 233 2.490 -23.289 11.043 1.00 50.18 C -ATOM 1706 CE LYS A 233 1.787 -23.391 12.392 1.00 48.83 C -ATOM 1707 NZ LYS A 233 0.327 -23.632 12.222 1.00 51.12 N -ATOM 0 H LYS A 233 3.806 -24.306 6.497 1.00 51.55 H new -ATOM 0 HA LYS A 233 1.211 -24.086 7.723 1.00 49.81 H new -ATOM 0 HB2 LYS A 233 3.209 -25.493 8.492 1.00 50.14 H new -ATOM 0 HB3 LYS A 233 3.988 -23.985 8.990 1.00 50.14 H new -ATOM 0 HG2 LYS A 233 1.221 -24.718 10.044 1.00 48.81 H new -ATOM 0 HG3 LYS A 233 2.675 -25.419 10.766 1.00 48.81 H new -ATOM 0 HD2 LYS A 233 3.565 -23.115 11.201 1.00 50.18 H new -ATOM 0 HD3 LYS A 233 2.102 -22.420 10.491 1.00 50.18 H new -ATOM 0 HE2 LYS A 233 2.231 -24.209 12.979 1.00 48.83 H new -ATOM 0 HE3 LYS A 233 1.945 -22.463 12.962 1.00 48.83 H new -ATOM 0 HZ1 LYS A 233 -0.139 -23.485 13.094 1.00 51.12 H new -ATOM 0 HZ2 LYS A 233 -0.038 -23.000 11.538 1.00 51.12 H new -ATOM 0 HZ3 LYS A 233 0.177 -24.573 11.919 1.00 51.12 H new -ATOM 1708 N LEU A 234 3.345 -21.571 7.716 1.00 46.92 N -ATOM 1709 CA LEU A 234 3.483 -20.145 7.924 1.00 47.31 C -ATOM 1710 C LEU A 234 2.490 -19.410 7.025 1.00 48.27 C -ATOM 1711 O LEU A 234 1.806 -18.483 7.466 1.00 47.48 O -ATOM 1712 CB LEU A 234 4.908 -19.716 7.594 1.00 47.56 C -ATOM 1713 CG LEU A 234 5.983 -20.258 8.533 1.00 47.31 C -ATOM 1714 CD1 LEU A 234 7.335 -19.721 8.120 1.00 49.14 C -ATOM 1715 CD2 LEU A 234 5.666 -19.848 9.952 1.00 47.83 C -ATOM 0 H LEU A 234 4.150 -22.010 7.317 1.00 46.92 H new -ATOM 0 HA LEU A 234 3.273 -19.898 8.975 1.00 47.31 H new -ATOM 0 HB2 LEU A 234 5.143 -20.038 6.569 1.00 47.56 H new -ATOM 0 HB3 LEU A 234 4.955 -18.617 7.604 1.00 47.56 H new -ATOM 0 HG LEU A 234 6.005 -21.356 8.476 1.00 47.31 H new -ATOM 0 HD11 LEU A 234 8.108 -20.112 8.798 1.00 49.14 H new -ATOM 0 HD12 LEU A 234 7.557 -20.037 7.090 1.00 49.14 H new -ATOM 0 HD13 LEU A 234 7.325 -18.622 8.172 1.00 49.14 H new -ATOM 0 HD21 LEU A 234 6.440 -20.238 10.629 1.00 47.83 H new -ATOM 0 HD22 LEU A 234 5.640 -18.750 10.020 1.00 47.83 H new -ATOM 0 HD23 LEU A 234 4.687 -20.256 10.242 1.00 47.83 H new -ATOM 1716 N VAL A 235 2.397 -19.853 5.775 1.00 47.58 N -ATOM 1717 CA VAL A 235 1.495 -19.245 4.809 1.00 47.94 C -ATOM 1718 C VAL A 235 0.035 -19.338 5.219 1.00 49.82 C -ATOM 1719 O VAL A 235 -0.710 -18.365 5.113 1.00 50.05 O -ATOM 1720 CB VAL A 235 1.666 -19.887 3.427 1.00 46.66 C -ATOM 1721 CG1 VAL A 235 0.569 -19.397 2.487 1.00 43.51 C -ATOM 1722 CG2 VAL A 235 3.055 -19.555 2.875 1.00 43.33 C -ATOM 0 H VAL A 235 2.929 -20.620 5.415 1.00 47.58 H new -ATOM 0 HA VAL A 235 1.767 -18.180 4.770 1.00 47.94 H new -ATOM 0 HB VAL A 235 1.579 -20.980 3.513 1.00 46.66 H new -ATOM 0 HG11 VAL A 235 0.698 -19.861 1.498 1.00 43.51 H new -ATOM 0 HG12 VAL A 235 -0.415 -19.672 2.895 1.00 43.51 H new -ATOM 0 HG13 VAL A 235 0.631 -18.303 2.389 1.00 43.51 H new -ATOM 0 HG21 VAL A 235 3.176 -20.016 1.884 1.00 43.33 H new -ATOM 0 HG22 VAL A 235 3.164 -18.464 2.787 1.00 43.33 H new -ATOM 0 HG23 VAL A 235 3.824 -19.946 3.557 1.00 43.33 H new -ATOM 1723 N THR A 236 -0.371 -20.512 5.681 1.00 51.74 N -ATOM 1724 CA THR A 236 -1.746 -20.740 6.122 1.00 52.55 C -ATOM 1725 C THR A 236 -2.128 -19.780 7.251 1.00 52.33 C -ATOM 1726 O THR A 236 -3.248 -19.251 7.292 1.00 52.06 O -ATOM 1727 CB THR A 236 -1.927 -22.185 6.653 1.00 53.44 C -ATOM 1728 OG1 THR A 236 -1.369 -23.118 5.718 1.00 53.42 O -ATOM 1729 CG2 THR A 236 -3.410 -22.494 6.853 1.00 52.54 C -ATOM 0 H THR A 236 0.223 -21.313 5.760 1.00 51.74 H new -ATOM 0 HA THR A 236 -2.391 -20.573 5.247 1.00 52.55 H new -ATOM 0 HB THR A 236 -1.408 -22.274 7.619 1.00 53.44 H new -ATOM 0 HG1 THR A 236 -0.396 -23.243 5.912 1.00 53.42 H new -ATOM 0 HG21 THR A 236 -3.523 -23.521 7.230 1.00 52.54 H new -ATOM 0 HG22 THR A 236 -3.837 -21.788 7.580 1.00 52.54 H new -ATOM 0 HG23 THR A 236 -3.938 -22.395 5.893 1.00 52.54 H new -ATOM 1730 N ASP A 237 -1.193 -19.563 8.171 1.00 51.93 N -ATOM 1731 CA ASP A 237 -1.435 -18.680 9.308 1.00 52.64 C -ATOM 1732 C ASP A 237 -1.455 -17.216 8.887 1.00 51.37 C -ATOM 1733 O ASP A 237 -2.352 -16.465 9.272 1.00 49.34 O -ATOM 1734 CB ASP A 237 -0.359 -18.874 10.391 1.00 55.99 C -ATOM 1735 CG ASP A 237 -0.435 -20.241 11.088 1.00 55.91 C -ATOM 1736 OD1 ASP A 237 -1.417 -20.996 10.897 1.00 55.69 O -ATOM 1737 OD2 ASP A 237 0.507 -20.543 11.846 1.00 55.75 O -ATOM 0 H ASP A 237 -0.282 -19.976 8.153 1.00 51.93 H new -ATOM 0 HA ASP A 237 -2.422 -18.946 9.715 1.00 52.64 H new -ATOM 0 HB2 ASP A 237 0.635 -18.758 9.935 1.00 55.99 H new -ATOM 0 HB3 ASP A 237 -0.461 -18.080 11.145 1.00 55.99 H new -ATOM 1738 N LEU A 238 -0.450 -16.813 8.113 1.00 50.73 N -ATOM 1739 CA LEU A 238 -0.363 -15.438 7.633 1.00 49.48 C -ATOM 1740 C LEU A 238 -1.661 -15.097 6.914 1.00 50.23 C -ATOM 1741 O LEU A 238 -2.276 -14.067 7.180 1.00 51.99 O -ATOM 1742 CB LEU A 238 0.816 -15.283 6.675 1.00 48.43 C -ATOM 1743 CG LEU A 238 1.161 -13.872 6.178 1.00 46.29 C -ATOM 1744 CD1 LEU A 238 1.354 -12.927 7.340 1.00 44.25 C -ATOM 1745 CD2 LEU A 238 2.415 -13.937 5.349 1.00 44.44 C -ATOM 0 H LEU A 238 0.297 -17.405 7.812 1.00 50.73 H new -ATOM 0 HA LEU A 238 -0.208 -14.757 8.483 1.00 49.48 H new -ATOM 0 HB2 LEU A 238 1.708 -15.693 7.170 1.00 48.43 H new -ATOM 0 HB3 LEU A 238 0.619 -15.912 5.794 1.00 48.43 H new -ATOM 0 HG LEU A 238 0.330 -13.492 5.566 1.00 46.29 H new -ATOM 0 HD11 LEU A 238 1.600 -11.924 6.961 1.00 44.25 H new -ATOM 0 HD12 LEU A 238 0.428 -12.878 7.931 1.00 44.25 H new -ATOM 0 HD13 LEU A 238 2.175 -13.290 7.976 1.00 44.25 H new -ATOM 0 HD21 LEU A 238 2.670 -12.929 4.989 1.00 44.44 H new -ATOM 0 HD22 LEU A 238 3.241 -14.326 5.963 1.00 44.44 H new -ATOM 0 HD23 LEU A 238 2.252 -14.603 4.489 1.00 44.44 H new -ATOM 1746 N THR A 239 -2.081 -15.975 6.011 1.00 48.75 N -ATOM 1747 CA THR A 239 -3.308 -15.766 5.265 1.00 47.95 C -ATOM 1748 C THR A 239 -4.488 -15.440 6.186 1.00 49.16 C -ATOM 1749 O THR A 239 -5.271 -14.522 5.909 1.00 50.20 O -ATOM 1750 CB THR A 239 -3.633 -17.003 4.411 1.00 45.81 C -ATOM 1751 OG1 THR A 239 -2.653 -17.117 3.372 1.00 47.45 O -ATOM 1752 CG2 THR A 239 -5.009 -16.890 3.787 1.00 44.96 C -ATOM 0 H THR A 239 -1.597 -16.820 5.785 1.00 48.75 H new -ATOM 0 HA THR A 239 -3.148 -14.900 4.606 1.00 47.95 H new -ATOM 0 HB THR A 239 -3.619 -17.892 5.058 1.00 45.81 H new -ATOM 0 HG1 THR A 239 -1.833 -17.560 3.734 1.00 47.45 H new -ATOM 0 HG21 THR A 239 -5.213 -17.787 3.184 1.00 44.96 H new -ATOM 0 HG22 THR A 239 -5.766 -16.802 4.580 1.00 44.96 H new -ATOM 0 HG23 THR A 239 -5.048 -15.999 3.143 1.00 44.96 H new -ATOM 1753 N LYS A 240 -4.607 -16.177 7.285 1.00 48.85 N -ATOM 1754 CA LYS A 240 -5.699 -15.955 8.231 1.00 47.77 C -ATOM 1755 C LYS A 240 -5.587 -14.574 8.856 1.00 46.56 C -ATOM 1756 O LYS A 240 -6.576 -13.859 8.990 1.00 44.70 O -ATOM 1757 CB LYS A 240 -5.671 -17.014 9.331 1.00 49.20 C -ATOM 1758 CG LYS A 240 -6.798 -16.875 10.340 1.00 50.10 C -ATOM 0 H LYS A 240 -3.980 -16.913 7.538 1.00 48.85 H new -ATOM 0 HA LYS A 240 -6.650 -16.027 7.682 1.00 47.77 H new -ATOM 0 HB2 LYS A 240 -5.725 -18.011 8.869 1.00 49.20 H new -ATOM 0 HB3 LYS A 240 -4.708 -16.956 9.860 1.00 49.20 H new -ATOM 1759 N VAL A 241 -4.375 -14.204 9.247 1.00 46.17 N -ATOM 1760 CA VAL A 241 -4.153 -12.902 9.853 1.00 48.09 C -ATOM 1761 C VAL A 241 -4.715 -11.822 8.936 1.00 48.44 C -ATOM 1762 O VAL A 241 -5.644 -11.100 9.293 1.00 48.93 O -ATOM 1763 CB VAL A 241 -2.644 -12.631 10.081 1.00 47.77 C -ATOM 1764 CG1 VAL A 241 -2.416 -11.167 10.460 1.00 48.35 C -ATOM 1765 CG2 VAL A 241 -2.131 -13.514 11.189 1.00 47.53 C -ATOM 0 H VAL A 241 -3.556 -14.770 9.158 1.00 46.17 H new -ATOM 0 HA VAL A 241 -4.659 -12.888 10.829 1.00 48.09 H new -ATOM 0 HB VAL A 241 -2.104 -12.850 9.148 1.00 47.77 H new -ATOM 0 HG11 VAL A 241 -1.342 -10.992 10.618 1.00 48.35 H new -ATOM 0 HG12 VAL A 241 -2.778 -10.517 9.649 1.00 48.35 H new -ATOM 0 HG13 VAL A 241 -2.964 -10.938 11.385 1.00 48.35 H new -ATOM 0 HG21 VAL A 241 -1.060 -13.319 11.348 1.00 47.53 H new -ATOM 0 HG22 VAL A 241 -2.684 -13.299 12.115 1.00 47.53 H new -ATOM 0 HG23 VAL A 241 -2.274 -14.569 10.914 1.00 47.53 H new -ATOM 1766 N HIS A 242 -4.161 -11.737 7.736 1.00 48.22 N -ATOM 1767 CA HIS A 242 -4.606 -10.737 6.791 1.00 46.25 C -ATOM 1768 C HIS A 242 -6.044 -10.883 6.360 1.00 46.68 C -ATOM 1769 O HIS A 242 -6.711 -9.885 6.077 1.00 46.24 O -ATOM 1770 CB HIS A 242 -3.651 -10.704 5.613 1.00 44.29 C -ATOM 1771 CG HIS A 242 -2.331 -10.098 5.967 1.00 39.45 C -ATOM 1772 ND1 HIS A 242 -2.168 -8.741 6.158 1.00 40.86 N -ATOM 1773 CD2 HIS A 242 -1.142 -10.668 6.268 1.00 37.73 C -ATOM 1774 CE1 HIS A 242 -0.933 -8.500 6.565 1.00 39.79 C -ATOM 1775 NE2 HIS A 242 -0.290 -9.654 6.639 1.00 40.36 N -ATOM 0 H HIS A 242 -3.427 -12.331 7.407 1.00 48.22 H new -ATOM 0 HA HIS A 242 -4.586 -9.767 7.309 1.00 46.25 H new -ATOM 0 HB2 HIS A 242 -3.494 -11.728 5.243 1.00 44.29 H new -ATOM 0 HB3 HIS A 242 -4.106 -10.131 4.791 1.00 44.29 H new -ATOM 0 HD2 HIS A 242 -0.902 -11.741 6.224 1.00 37.73 H new -ATOM 0 HE1 HIS A 242 -0.513 -7.511 6.801 1.00 39.79 H new -ATOM 0 HE2 HIS A 242 0.663 -9.770 6.920 1.00 40.36 H new -ATOM 1776 N THR A 243 -6.550 -12.108 6.334 1.00 46.49 N -ATOM 1777 CA THR A 243 -7.939 -12.265 5.964 1.00 46.83 C -ATOM 1778 C THR A 243 -8.786 -11.552 7.018 1.00 48.78 C -ATOM 1779 O THR A 243 -9.805 -10.943 6.690 1.00 51.25 O -ATOM 1780 CB THR A 243 -8.336 -13.717 5.936 1.00 46.33 C -ATOM 1781 OG1 THR A 243 -7.457 -14.427 5.069 1.00 48.49 O -ATOM 1782 CG2 THR A 243 -9.751 -13.868 5.442 1.00 43.29 C -ATOM 0 H THR A 243 -6.055 -12.950 6.550 1.00 46.49 H new -ATOM 0 HA THR A 243 -8.094 -11.843 4.960 1.00 46.83 H new -ATOM 0 HB THR A 243 -8.271 -14.123 6.956 1.00 46.33 H new -ATOM 0 HG1 THR A 243 -6.684 -14.781 5.595 1.00 48.49 H new -ATOM 0 HG21 THR A 243 -10.023 -14.934 5.428 1.00 43.29 H new -ATOM 0 HG22 THR A 243 -10.434 -13.324 6.112 1.00 43.29 H new -ATOM 0 HG23 THR A 243 -9.831 -13.457 4.425 1.00 43.29 H new -ATOM 1783 N GLU A 244 -8.355 -11.624 8.278 1.00 48.96 N -ATOM 1784 CA GLU A 244 -9.074 -10.991 9.378 1.00 48.27 C -ATOM 1785 C GLU A 244 -8.889 -9.469 9.423 1.00 46.26 C -ATOM 1786 O GLU A 244 -9.857 -8.731 9.529 1.00 42.77 O -ATOM 1787 CB GLU A 244 -8.645 -11.631 10.702 1.00 51.01 C -ATOM 1788 CG GLU A 244 -8.788 -13.153 10.720 1.00 55.92 C -ATOM 1789 CD GLU A 244 -8.213 -13.799 11.980 1.00 58.17 C -ATOM 1790 OE1 GLU A 244 -7.189 -13.304 12.495 1.00 61.83 O -ATOM 1791 OE2 GLU A 244 -8.785 -14.809 12.439 1.00 60.54 O -ATOM 0 H GLU A 244 -7.524 -12.107 8.555 1.00 48.96 H new -ATOM 0 HA GLU A 244 -10.148 -11.160 9.210 1.00 48.27 H new -ATOM 0 HB2 GLU A 244 -7.596 -11.367 10.904 1.00 51.01 H new -ATOM 0 HB3 GLU A 244 -9.247 -11.205 11.518 1.00 51.01 H new -ATOM 0 HG2 GLU A 244 -9.853 -13.415 10.635 1.00 55.92 H new -ATOM 0 HG3 GLU A 244 -8.282 -13.572 9.838 1.00 55.92 H new -ATOM 1792 N CYS A 245 -7.654 -8.992 9.353 1.00 45.18 N -ATOM 1793 CA CYS A 245 -7.447 -7.554 9.358 1.00 46.26 C -ATOM 1794 C CYS A 245 -8.158 -6.889 8.175 1.00 46.88 C -ATOM 1795 O CYS A 245 -8.816 -5.870 8.349 1.00 48.09 O -ATOM 1796 CB CYS A 245 -5.958 -7.222 9.331 1.00 46.76 C -ATOM 1797 SG CYS A 245 -5.278 -6.822 10.968 1.00 51.69 S -ATOM 0 H CYS A 245 -6.824 -9.547 9.295 1.00 45.18 H new -ATOM 0 HA CYS A 245 -7.880 -7.158 10.288 1.00 46.26 H new -ATOM 0 HB2 CYS A 245 -5.407 -8.077 8.912 1.00 46.76 H new -ATOM 0 HB3 CYS A 245 -5.792 -6.370 8.655 1.00 46.76 H new -ATOM 1798 N CYS A 246 -8.048 -7.461 6.979 1.00 45.86 N -ATOM 1799 CA CYS A 246 -8.728 -6.872 5.829 1.00 45.49 C -ATOM 1800 C CYS A 246 -10.275 -6.901 5.940 1.00 47.28 C -ATOM 1801 O CYS A 246 -10.960 -6.015 5.410 1.00 48.09 O -ATOM 1802 CB CYS A 246 -8.264 -7.554 4.532 1.00 42.28 C -ATOM 1803 SG CYS A 246 -6.523 -7.272 4.039 1.00 41.15 S -ATOM 0 H CYS A 246 -7.522 -8.290 6.787 1.00 45.86 H new -ATOM 0 HA CYS A 246 -8.446 -5.809 5.810 1.00 45.49 H new -ATOM 0 HB2 CYS A 246 -8.421 -8.638 4.638 1.00 42.28 H new -ATOM 0 HB3 CYS A 246 -8.914 -7.213 3.712 1.00 42.28 H new -ATOM 1804 N HIS A 247 -10.835 -7.884 6.644 1.00 49.33 N -ATOM 1805 CA HIS A 247 -12.293 -7.944 6.793 1.00 51.56 C -ATOM 1806 C HIS A 247 -12.792 -7.110 7.982 1.00 52.00 C -ATOM 1807 O HIS A 247 -13.990 -7.098 8.265 1.00 51.87 O -ATOM 1808 CB HIS A 247 -12.740 -9.392 6.972 1.00 55.04 C -ATOM 1809 CG HIS A 247 -14.221 -9.580 6.920 1.00 61.20 C -ATOM 1810 ND1 HIS A 247 -14.934 -9.549 5.740 1.00 63.59 N -ATOM 1811 CD2 HIS A 247 -15.125 -9.807 7.902 1.00 62.90 C -ATOM 1812 CE1 HIS A 247 -16.213 -9.754 5.997 1.00 63.14 C -ATOM 1813 NE2 HIS A 247 -16.356 -9.913 7.301 1.00 63.64 N -ATOM 0 H HIS A 247 -10.331 -8.617 7.100 1.00 49.33 H new -ATOM 0 HA HIS A 247 -12.729 -7.521 5.876 1.00 51.56 H new -ATOM 0 HB2 HIS A 247 -12.275 -10.008 6.189 1.00 55.04 H new -ATOM 0 HB3 HIS A 247 -12.367 -9.764 7.938 1.00 55.04 H new -ATOM 0 HD2 HIS A 247 -14.914 -9.891 8.978 1.00 62.90 H new -ATOM 0 HE1 HIS A 247 -17.022 -9.787 5.252 1.00 63.14 H new -ATOM 0 HE2 HIS A 247 -17.221 -10.083 7.774 1.00 63.64 H new -ATOM 1814 N GLY A 248 -11.886 -6.428 8.683 1.00 51.09 N -ATOM 1815 CA GLY A 248 -12.315 -5.636 9.822 1.00 53.34 C -ATOM 1816 C GLY A 248 -12.355 -6.332 11.184 1.00 54.34 C -ATOM 1817 O GLY A 248 -12.841 -5.753 12.157 1.00 55.84 O -ATOM 0 H GLY A 248 -10.905 -6.410 8.491 1.00 51.09 H new -ATOM 0 HA2 GLY A 248 -11.646 -4.766 9.903 1.00 53.34 H new -ATOM 0 HA3 GLY A 248 -13.322 -5.249 9.608 1.00 53.34 H new -ATOM 1818 N ASP A 249 -11.867 -7.569 11.259 1.00 54.46 N -ATOM 1819 CA ASP A 249 -11.810 -8.321 12.512 1.00 52.33 C -ATOM 1820 C ASP A 249 -10.443 -7.979 13.072 1.00 53.11 C -ATOM 1821 O ASP A 249 -9.534 -8.815 13.076 1.00 54.13 O -ATOM 1822 CB ASP A 249 -11.884 -9.815 12.235 1.00 52.17 C -ATOM 1823 CG ASP A 249 -13.056 -10.179 11.360 1.00 55.14 C -ATOM 1824 OD1 ASP A 249 -14.148 -9.618 11.564 1.00 56.58 O -ATOM 1825 OD2 ASP A 249 -12.894 -11.035 10.470 1.00 58.90 O -ATOM 0 H ASP A 249 -11.508 -8.068 10.470 1.00 54.46 H new -ATOM 0 HA ASP A 249 -12.638 -8.075 13.193 1.00 52.33 H new -ATOM 0 HB2 ASP A 249 -10.952 -10.142 11.750 1.00 52.17 H new -ATOM 0 HB3 ASP A 249 -11.959 -10.359 13.188 1.00 52.17 H new -ATOM 1826 N LEU A 250 -10.300 -6.740 13.531 1.00 52.59 N -ATOM 1827 CA LEU A 250 -9.026 -6.252 14.043 1.00 53.95 C -ATOM 1828 C LEU A 250 -8.517 -6.898 15.329 1.00 55.16 C -ATOM 1829 O LEU A 250 -7.311 -7.093 15.502 1.00 54.93 O -ATOM 1830 CB LEU A 250 -9.103 -4.734 14.224 1.00 52.32 C -ATOM 1831 CG LEU A 250 -9.644 -3.979 13.002 1.00 52.57 C -ATOM 1832 CD1 LEU A 250 -9.442 -2.494 13.208 1.00 52.68 C -ATOM 1833 CD2 LEU A 250 -8.918 -4.420 11.728 1.00 51.56 C -ATOM 0 H LEU A 250 -11.039 -6.067 13.558 1.00 52.59 H new -ATOM 0 HA LEU A 250 -8.288 -6.544 13.282 1.00 53.95 H new -ATOM 0 HB2 LEU A 250 -9.743 -4.512 15.090 1.00 52.32 H new -ATOM 0 HB3 LEU A 250 -8.098 -4.353 14.460 1.00 52.32 H new -ATOM 0 HG LEU A 250 -10.715 -4.204 12.890 1.00 52.57 H new -ATOM 0 HD11 LEU A 250 -9.828 -1.946 12.335 1.00 52.68 H new -ATOM 0 HD12 LEU A 250 -9.982 -2.172 14.111 1.00 52.68 H new -ATOM 0 HD13 LEU A 250 -8.369 -2.283 13.328 1.00 52.68 H new -ATOM 0 HD21 LEU A 250 -9.320 -3.868 10.866 1.00 51.56 H new -ATOM 0 HD22 LEU A 250 -7.843 -4.211 11.827 1.00 51.56 H new -ATOM 0 HD23 LEU A 250 -9.069 -5.499 11.574 1.00 51.56 H new -ATOM 1834 N LEU A 251 -9.431 -7.222 16.235 1.00 56.47 N -ATOM 1835 CA LEU A 251 -9.045 -7.826 17.503 1.00 56.16 C -ATOM 1836 C LEU A 251 -8.399 -9.178 17.265 1.00 55.47 C -ATOM 1837 O LEU A 251 -7.251 -9.408 17.659 1.00 56.01 O -ATOM 1838 CB LEU A 251 -10.270 -7.970 18.403 1.00 56.69 C -ATOM 1839 CG LEU A 251 -10.909 -6.627 18.758 1.00 56.82 C -ATOM 1840 CD1 LEU A 251 -12.203 -6.847 19.522 1.00 55.86 C -ATOM 1841 CD2 LEU A 251 -9.928 -5.812 19.577 1.00 55.97 C -ATOM 0 H LEU A 251 -10.414 -7.081 16.120 1.00 56.47 H new -ATOM 0 HA LEU A 251 -8.313 -7.175 18.003 1.00 56.16 H new -ATOM 0 HB2 LEU A 251 -11.016 -8.603 17.900 1.00 56.69 H new -ATOM 0 HB3 LEU A 251 -9.980 -8.488 19.329 1.00 56.69 H new -ATOM 0 HG LEU A 251 -11.151 -6.076 17.837 1.00 56.82 H new -ATOM 0 HD11 LEU A 251 -12.652 -5.874 19.771 1.00 55.86 H new -ATOM 0 HD12 LEU A 251 -12.903 -7.425 18.900 1.00 55.86 H new -ATOM 0 HD13 LEU A 251 -11.993 -7.401 20.449 1.00 55.86 H new -ATOM 0 HD21 LEU A 251 -10.381 -4.844 19.836 1.00 55.97 H new -ATOM 0 HD22 LEU A 251 -9.677 -6.357 20.499 1.00 55.97 H new -ATOM 0 HD23 LEU A 251 -9.012 -5.643 18.991 1.00 55.97 H new -ATOM 1842 N GLU A 252 -9.129 -10.069 16.602 1.00 54.95 N -ATOM 1843 CA GLU A 252 -8.599 -11.391 16.319 1.00 55.46 C -ATOM 1844 C GLU A 252 -7.351 -11.331 15.449 1.00 55.04 C -ATOM 1845 O GLU A 252 -6.439 -12.138 15.614 1.00 55.82 O -ATOM 1846 CB GLU A 252 -9.665 -12.290 15.682 1.00 53.89 C -ATOM 1847 CG GLU A 252 -10.626 -11.622 14.727 1.00 55.97 C -ATOM 1848 CD GLU A 252 -11.695 -10.791 15.423 1.00 54.11 C -ATOM 1849 OE1 GLU A 252 -11.373 -9.680 15.882 1.00 56.46 O -ATOM 1850 OE2 GLU A 252 -12.853 -11.254 15.499 1.00 52.16 O -ATOM 0 H GLU A 252 -10.055 -9.904 16.264 1.00 54.95 H new -ATOM 0 HA GLU A 252 -8.306 -11.833 17.283 1.00 55.46 H new -ATOM 0 HB2 GLU A 252 -9.154 -13.102 15.144 1.00 53.89 H new -ATOM 0 HB3 GLU A 252 -10.249 -12.756 16.489 1.00 53.89 H new -ATOM 0 HG2 GLU A 252 -10.059 -10.975 14.041 1.00 55.97 H new -ATOM 0 HG3 GLU A 252 -11.114 -12.392 14.112 1.00 55.97 H new -ATOM 1851 N CYS A 253 -7.292 -10.358 14.546 1.00 55.08 N -ATOM 1852 CA CYS A 253 -6.133 -10.227 13.676 1.00 54.21 C -ATOM 1853 C CYS A 253 -4.886 -9.957 14.485 1.00 52.46 C -ATOM 1854 O CYS A 253 -3.837 -10.568 14.259 1.00 50.36 O -ATOM 1855 CB CYS A 253 -6.341 -9.099 12.658 1.00 53.83 C -ATOM 1856 SG CYS A 253 -4.829 -8.645 11.748 1.00 56.50 S -ATOM 0 H CYS A 253 -8.007 -9.674 14.403 1.00 55.08 H new -ATOM 0 HA CYS A 253 -6.010 -11.177 13.135 1.00 54.21 H new -ATOM 0 HB2 CYS A 253 -7.114 -9.405 11.938 1.00 53.83 H new -ATOM 0 HB3 CYS A 253 -6.724 -8.211 13.182 1.00 53.83 H new -ATOM 1857 N ALA A 254 -4.992 -9.021 15.422 1.00 53.55 N -ATOM 1858 CA ALA A 254 -3.847 -8.671 16.263 1.00 54.30 C -ATOM 1859 C ALA A 254 -3.473 -9.860 17.146 1.00 55.33 C -ATOM 1860 O ALA A 254 -2.293 -10.140 17.374 1.00 52.63 O -ATOM 1861 CB ALA A 254 -4.177 -7.460 17.127 1.00 54.40 C -ATOM 0 H ALA A 254 -5.828 -8.507 15.615 1.00 53.55 H new -ATOM 0 HA ALA A 254 -2.993 -8.419 15.617 1.00 54.30 H new -ATOM 0 HB1 ALA A 254 -3.309 -7.208 17.753 1.00 54.40 H new -ATOM 0 HB2 ALA A 254 -4.423 -6.604 16.481 1.00 54.40 H new -ATOM 0 HB3 ALA A 254 -5.038 -7.692 17.771 1.00 54.40 H new -ATOM 1862 N ASP A 255 -4.498 -10.553 17.627 1.00 56.68 N -ATOM 1863 CA ASP A 255 -4.310 -11.711 18.478 1.00 60.38 C -ATOM 1864 C ASP A 255 -3.541 -12.759 17.695 1.00 60.48 C -ATOM 1865 O ASP A 255 -2.447 -13.176 18.090 1.00 61.37 O -ATOM 1866 CB ASP A 255 -5.663 -12.288 18.884 1.00 63.47 C -ATOM 1867 CG ASP A 255 -5.629 -12.931 20.244 1.00 66.01 C -ATOM 1868 OD1 ASP A 255 -4.526 -13.331 20.683 1.00 68.97 O -ATOM 1869 OD2 ASP A 255 -6.705 -13.038 20.869 1.00 68.27 O -ATOM 0 H ASP A 255 -5.455 -10.331 17.441 1.00 56.68 H new -ATOM 0 HA ASP A 255 -3.758 -11.419 19.384 1.00 60.38 H new -ATOM 0 HB2 ASP A 255 -6.416 -11.486 18.879 1.00 63.47 H new -ATOM 0 HB3 ASP A 255 -5.980 -13.032 18.138 1.00 63.47 H new -ATOM 1870 N ASP A 256 -4.124 -13.175 16.574 1.00 60.24 N -ATOM 1871 CA ASP A 256 -3.512 -14.183 15.722 1.00 58.97 C -ATOM 1872 C ASP A 256 -2.107 -13.807 15.304 1.00 58.51 C -ATOM 1873 O ASP A 256 -1.220 -14.662 15.259 1.00 59.52 O -ATOM 1874 CB ASP A 256 -4.375 -14.429 14.489 1.00 58.50 C -ATOM 1875 CG ASP A 256 -5.627 -15.222 14.808 1.00 59.25 C -ATOM 1876 OD1 ASP A 256 -5.496 -16.355 15.309 1.00 62.56 O -ATOM 1877 OD2 ASP A 256 -6.742 -14.723 14.564 1.00 59.42 O -ATOM 0 H ASP A 256 -5.004 -12.834 16.243 1.00 60.24 H new -ATOM 0 HA ASP A 256 -3.443 -15.108 16.314 1.00 58.97 H new -ATOM 0 HB2 ASP A 256 -4.659 -13.463 14.045 1.00 58.50 H new -ATOM 0 HB3 ASP A 256 -3.785 -14.969 13.734 1.00 58.50 H new -ATOM 1878 N ARG A 257 -1.889 -12.529 15.017 1.00 57.54 N -ATOM 1879 CA ARG A 257 -0.565 -12.086 14.600 1.00 58.09 C -ATOM 1880 C ARG A 257 0.480 -12.244 15.715 1.00 58.92 C -ATOM 1881 O ARG A 257 1.676 -12.391 15.443 1.00 57.32 O -ATOM 1882 CB ARG A 257 -0.595 -10.621 14.140 1.00 57.07 C -ATOM 1883 CG ARG A 257 0.624 -10.283 13.310 1.00 53.97 C -ATOM 1884 CD ARG A 257 1.024 -8.841 13.379 1.00 53.74 C -ATOM 1885 NE ARG A 257 2.123 -8.602 12.453 1.00 53.16 N -ATOM 1886 CZ ARG A 257 2.724 -7.433 12.277 1.00 54.81 C -ATOM 1887 NH1 ARG A 257 2.345 -6.366 12.979 1.00 55.88 N -ATOM 1888 NH2 ARG A 257 3.685 -7.324 11.372 1.00 53.34 N -ATOM 0 H ARG A 257 -2.582 -11.809 15.063 1.00 57.54 H new -ATOM 0 HA ARG A 257 -0.272 -12.732 13.759 1.00 58.09 H new -ATOM 0 HB2 ARG A 257 -1.506 -10.437 13.551 1.00 57.07 H new -ATOM 0 HB3 ARG A 257 -0.640 -9.959 15.017 1.00 57.07 H new -ATOM 0 HG2 ARG A 257 1.468 -10.904 13.646 1.00 53.97 H new -ATOM 0 HG3 ARG A 257 0.426 -10.549 12.261 1.00 53.97 H new -ATOM 0 HD2 ARG A 257 0.168 -8.198 13.125 1.00 53.74 H new -ATOM 0 HD3 ARG A 257 1.329 -8.581 14.404 1.00 53.74 H new -ATOM 0 HE ARG A 257 2.448 -9.376 11.910 1.00 53.16 H new -ATOM 0 HH11 ARG A 257 1.602 -6.443 13.644 1.00 55.88 H new -ATOM 0 HH12 ARG A 257 2.803 -5.488 12.841 1.00 55.88 H new -ATOM 0 HH21 ARG A 257 3.952 -8.119 10.828 1.00 53.34 H new -ATOM 0 HH22 ARG A 257 4.143 -6.446 11.233 1.00 53.34 H new -ATOM 1889 N ALA A 258 0.028 -12.188 16.967 1.00 60.36 N -ATOM 1890 CA ALA A 258 0.932 -12.340 18.104 1.00 60.29 C -ATOM 1891 C ALA A 258 1.364 -13.799 18.139 1.00 60.44 C -ATOM 1892 O ALA A 258 2.560 -14.109 18.149 1.00 59.03 O -ATOM 1893 CB ALA A 258 0.219 -11.968 19.388 1.00 60.92 C -ATOM 0 H ALA A 258 -0.930 -12.043 17.213 1.00 60.36 H new -ATOM 0 HA ALA A 258 1.806 -11.679 18.004 1.00 60.29 H new -ATOM 0 HB1 ALA A 258 0.908 -12.086 20.238 1.00 60.92 H new -ATOM 0 HB2 ALA A 258 -0.117 -10.922 19.331 1.00 60.92 H new -ATOM 0 HB3 ALA A 258 -0.652 -12.626 19.528 1.00 60.92 H new -ATOM 1894 N ASP A 259 0.375 -14.687 18.144 1.00 60.57 N -ATOM 1895 CA ASP A 259 0.639 -16.118 18.151 1.00 62.22 C -ATOM 1896 C ASP A 259 1.704 -16.453 17.116 1.00 62.62 C -ATOM 1897 O ASP A 259 2.738 -17.042 17.449 1.00 62.93 O -ATOM 1898 CB ASP A 259 -0.639 -16.891 17.838 1.00 63.62 C -ATOM 1899 CG ASP A 259 -1.709 -16.696 18.898 1.00 67.09 C -ATOM 1900 OD1 ASP A 259 -1.420 -16.003 19.904 1.00 68.53 O -ATOM 1901 OD2 ASP A 259 -2.829 -17.235 18.730 1.00 68.24 O -ATOM 0 H ASP A 259 -0.595 -14.444 18.143 1.00 60.57 H new -ATOM 0 HA ASP A 259 0.998 -16.406 19.150 1.00 62.22 H new -ATOM 0 HB2 ASP A 259 -1.030 -16.567 16.862 1.00 63.62 H new -ATOM 0 HB3 ASP A 259 -0.404 -17.962 17.751 1.00 63.62 H new -ATOM 1902 N LEU A 260 1.453 -16.060 15.865 1.00 62.74 N -ATOM 1903 CA LEU A 260 2.385 -16.324 14.769 1.00 62.13 C -ATOM 1904 C LEU A 260 3.797 -15.855 15.089 1.00 62.18 C -ATOM 1905 O LEU A 260 4.776 -16.524 14.740 1.00 62.29 O -ATOM 1906 CB LEU A 260 1.904 -15.656 13.474 1.00 62.01 C -ATOM 1907 CG LEU A 260 2.782 -15.868 12.233 1.00 61.34 C -ATOM 1908 CD1 LEU A 260 2.872 -17.354 11.885 1.00 60.08 C -ATOM 1909 CD2 LEU A 260 2.178 -15.097 11.071 1.00 62.59 C -ATOM 0 H LEU A 260 0.627 -15.567 15.592 1.00 62.74 H new -ATOM 0 HA LEU A 260 2.412 -17.415 14.632 1.00 62.13 H new -ATOM 0 HB2 LEU A 260 0.893 -16.027 13.249 1.00 62.01 H new -ATOM 0 HB3 LEU A 260 1.817 -14.574 13.655 1.00 62.01 H new -ATOM 0 HG LEU A 260 3.799 -15.503 12.438 1.00 61.34 H new -ATOM 0 HD11 LEU A 260 3.504 -17.485 10.994 1.00 60.08 H new -ATOM 0 HD12 LEU A 260 3.312 -17.903 12.731 1.00 60.08 H new -ATOM 0 HD13 LEU A 260 1.864 -17.745 11.679 1.00 60.08 H new -ATOM 0 HD21 LEU A 260 2.798 -15.240 10.174 1.00 62.59 H new -ATOM 0 HD22 LEU A 260 1.160 -15.465 10.875 1.00 62.59 H new -ATOM 0 HD23 LEU A 260 2.138 -14.027 11.322 1.00 62.59 H new -ATOM 1910 N ALA A 261 3.911 -14.705 15.741 1.00 61.20 N -ATOM 1911 CA ALA A 261 5.226 -14.206 16.100 1.00 62.40 C -ATOM 1912 C ALA A 261 5.843 -15.143 17.145 1.00 63.42 C -ATOM 1913 O ALA A 261 7.036 -15.441 17.085 1.00 63.65 O -ATOM 1914 CB ALA A 261 5.124 -12.785 16.642 1.00 61.41 C -ATOM 0 H ALA A 261 3.144 -14.127 16.019 1.00 61.20 H new -ATOM 0 HA ALA A 261 5.870 -14.180 15.208 1.00 62.40 H new -ATOM 0 HB1 ALA A 261 6.127 -12.421 16.909 1.00 61.41 H new -ATOM 0 HB2 ALA A 261 4.689 -12.129 15.873 1.00 61.41 H new -ATOM 0 HB3 ALA A 261 4.482 -12.778 17.535 1.00 61.41 H new -ATOM 1915 N LYS A 262 5.037 -15.614 18.097 1.00 64.80 N -ATOM 1916 CA LYS A 262 5.560 -16.527 19.118 1.00 67.34 C -ATOM 1917 C LYS A 262 6.097 -17.765 18.422 1.00 68.21 C -ATOM 1918 O LYS A 262 7.285 -18.090 18.544 1.00 68.53 O -ATOM 1919 CB LYS A 262 4.480 -16.950 20.120 1.00 67.43 C -ATOM 1920 CG LYS A 262 4.262 -15.965 21.252 1.00 69.29 C -ATOM 1921 CD LYS A 262 3.336 -16.552 22.310 1.00 70.06 C -ATOM 0 H LYS A 262 4.066 -15.392 18.183 1.00 64.80 H new -ATOM 0 HA LYS A 262 6.350 -16.004 19.677 1.00 67.34 H new -ATOM 0 HB2 LYS A 262 3.531 -17.089 19.582 1.00 67.43 H new -ATOM 0 HB3 LYS A 262 4.754 -17.926 20.546 1.00 67.43 H new -ATOM 0 HG2 LYS A 262 5.228 -15.703 21.708 1.00 69.29 H new -ATOM 0 HG3 LYS A 262 3.831 -15.034 20.856 1.00 69.29 H new -ATOM 1922 N TYR A 263 5.214 -18.446 17.690 1.00 67.41 N -ATOM 1923 CA TYR A 263 5.591 -19.644 16.956 1.00 66.87 C -ATOM 1924 C TYR A 263 6.925 -19.454 16.236 1.00 67.03 C -ATOM 1925 O TYR A 263 7.885 -20.183 16.479 1.00 68.50 O -ATOM 1926 CB TYR A 263 4.521 -20.006 15.924 1.00 66.13 C -ATOM 1927 CG TYR A 263 4.859 -21.262 15.149 1.00 65.14 C -ATOM 1928 CD1 TYR A 263 4.534 -22.525 15.647 1.00 65.82 C -ATOM 1929 CD2 TYR A 263 5.559 -21.191 13.949 1.00 64.77 C -ATOM 1930 CE1 TYR A 263 4.900 -23.688 14.969 1.00 64.59 C -ATOM 1931 CE2 TYR A 263 5.934 -22.345 13.263 1.00 65.45 C -ATOM 1932 CZ TYR A 263 5.602 -23.589 13.778 1.00 65.12 C -ATOM 1933 OH TYR A 263 5.977 -24.724 13.099 1.00 63.89 O -ATOM 0 H TYR A 263 4.252 -18.189 17.595 1.00 67.41 H new -ATOM 0 HA TYR A 263 5.689 -20.458 17.690 1.00 66.87 H new -ATOM 0 HB2 TYR A 263 3.556 -20.143 16.435 1.00 66.13 H new -ATOM 0 HB3 TYR A 263 4.397 -19.169 15.221 1.00 66.13 H new -ATOM 0 HD1 TYR A 263 3.978 -22.605 16.593 1.00 65.82 H new -ATOM 0 HD2 TYR A 263 5.821 -20.207 13.534 1.00 64.77 H new -ATOM 0 HE1 TYR A 263 4.634 -24.675 15.376 1.00 64.59 H new -ATOM 0 HE2 TYR A 263 6.491 -22.269 12.317 1.00 65.45 H new -ATOM 0 HH TYR A 263 6.470 -24.468 12.267 1.00 63.89 H new -ATOM 1934 N ILE A 264 6.985 -18.470 15.350 1.00 66.97 N -ATOM 1935 CA ILE A 264 8.201 -18.212 14.595 1.00 66.59 C -ATOM 1936 C ILE A 264 9.449 -18.127 15.461 1.00 66.77 C -ATOM 1937 O ILE A 264 10.487 -18.668 15.106 1.00 66.48 O -ATOM 1938 CB ILE A 264 8.058 -16.920 13.760 1.00 64.88 C -ATOM 1939 CG1 ILE A 264 7.142 -17.196 12.563 1.00 64.15 C -ATOM 1940 CG2 ILE A 264 9.430 -16.418 13.320 1.00 64.41 C -ATOM 1941 CD1 ILE A 264 6.937 -16.014 11.643 1.00 61.60 C -ATOM 0 H ILE A 264 6.226 -17.853 15.142 1.00 66.97 H new -ATOM 0 HA ILE A 264 8.332 -19.079 13.931 1.00 66.59 H new -ATOM 0 HB ILE A 264 7.603 -16.126 14.371 1.00 64.88 H new -ATOM 0 HG12 ILE A 264 7.563 -18.029 11.980 1.00 64.15 H new -ATOM 0 HG13 ILE A 264 6.162 -17.528 12.937 1.00 64.15 H new -ATOM 0 HG21 ILE A 264 9.312 -15.499 12.727 1.00 64.41 H new -ATOM 0 HG22 ILE A 264 10.045 -16.205 14.207 1.00 64.41 H new -ATOM 0 HG23 ILE A 264 9.924 -17.187 12.708 1.00 64.41 H new -ATOM 0 HD11 ILE A 264 6.270 -16.303 10.817 1.00 61.60 H new -ATOM 0 HD12 ILE A 264 6.485 -15.184 12.206 1.00 61.60 H new -ATOM 0 HD13 ILE A 264 7.907 -15.694 11.235 1.00 61.60 H new -ATOM 1942 N CYS A 265 9.348 -17.442 16.592 1.00 69.27 N -ATOM 1943 CA CYS A 265 10.482 -17.292 17.503 1.00 71.16 C -ATOM 1944 C CYS A 265 10.883 -18.591 18.199 1.00 72.26 C -ATOM 1945 O CYS A 265 12.073 -18.884 18.353 1.00 71.32 O -ATOM 1946 CB CYS A 265 10.166 -16.226 18.540 1.00 71.77 C -ATOM 1947 SG CYS A 265 10.347 -14.574 17.829 1.00 73.24 S -ATOM 0 H CYS A 265 8.510 -16.989 16.897 1.00 69.27 H new -ATOM 0 HA CYS A 265 11.343 -16.991 16.888 1.00 71.16 H new -ATOM 0 HB2 CYS A 265 9.140 -16.361 18.912 1.00 71.77 H new -ATOM 0 HB3 CYS A 265 10.838 -16.336 19.404 1.00 71.77 H new -ATOM 1948 N GLU A 266 9.885 -19.359 18.626 1.00 73.27 N -ATOM 1949 CA GLU A 266 10.147 -20.631 19.276 1.00 74.11 C -ATOM 1950 C GLU A 266 10.879 -21.529 18.279 1.00 74.22 C -ATOM 1951 O GLU A 266 11.928 -22.096 18.600 1.00 75.89 O -ATOM 1952 CB GLU A 266 8.838 -21.312 19.702 1.00 74.80 C -ATOM 1953 CG GLU A 266 7.928 -20.467 20.585 1.00 76.37 C -ATOM 1954 CD GLU A 266 6.677 -21.220 21.026 1.00 77.62 C -ATOM 1955 OE1 GLU A 266 6.051 -21.888 20.174 1.00 78.48 O -ATOM 1956 OE2 GLU A 266 6.312 -21.136 22.220 1.00 78.51 O -ATOM 0 H GLU A 266 8.917 -19.127 18.535 1.00 73.27 H new -ATOM 0 HA GLU A 266 10.754 -20.461 20.177 1.00 74.11 H new -ATOM 0 HB2 GLU A 266 8.281 -21.600 18.798 1.00 74.80 H new -ATOM 0 HB3 GLU A 266 9.084 -22.241 20.238 1.00 74.80 H new -ATOM 0 HG2 GLU A 266 8.487 -20.139 21.474 1.00 76.37 H new -ATOM 0 HG3 GLU A 266 7.632 -19.560 20.038 1.00 76.37 H new -ATOM 1957 N ASN A 267 10.342 -21.635 17.064 1.00 72.83 N -ATOM 1958 CA ASN A 267 10.936 -22.490 16.040 1.00 71.71 C -ATOM 1959 C ASN A 267 11.950 -21.838 15.103 1.00 71.04 C -ATOM 1960 O ASN A 267 12.123 -22.280 13.970 1.00 69.74 O -ATOM 1961 CB ASN A 267 9.829 -23.141 15.218 1.00 72.27 C -ATOM 1962 CG ASN A 267 8.742 -23.747 16.087 1.00 74.01 C -ATOM 1963 OD1 ASN A 267 7.947 -23.028 16.698 1.00 74.90 O -ATOM 1964 ND2 ASN A 267 8.704 -25.075 16.152 1.00 74.14 N -ATOM 0 H ASN A 267 9.517 -21.151 16.773 1.00 72.83 H new -ATOM 0 HA ASN A 267 11.525 -23.226 16.607 1.00 71.71 H new -ATOM 0 HB2 ASN A 267 9.383 -22.390 14.549 1.00 72.27 H new -ATOM 0 HB3 ASN A 267 10.263 -23.924 14.579 1.00 72.27 H new -ATOM 0 HD21 ASN A 267 8.011 -25.529 16.713 1.00 74.14 H new -ATOM 0 HD22 ASN A 267 9.368 -25.620 15.640 1.00 74.14 H new -ATOM 1965 N GLN A 268 12.631 -20.800 15.576 1.00 72.23 N -ATOM 1966 CA GLN A 268 13.634 -20.103 14.764 1.00 73.32 C -ATOM 1967 C GLN A 268 14.482 -21.045 13.921 1.00 73.53 C -ATOM 1968 O GLN A 268 14.450 -21.010 12.698 1.00 73.83 O -ATOM 1969 CB GLN A 268 14.589 -19.304 15.648 1.00 74.54 C -ATOM 1970 CG GLN A 268 14.152 -17.908 16.003 1.00 75.34 C -ATOM 1971 CD GLN A 268 15.281 -17.128 16.630 1.00 75.82 C -ATOM 1972 OE1 GLN A 268 16.312 -16.887 15.996 1.00 75.52 O -ATOM 1973 NE2 GLN A 268 15.103 -16.735 17.885 1.00 76.61 N -ATOM 0 H GLN A 268 12.513 -20.427 16.496 1.00 72.23 H new -ATOM 0 HA GLN A 268 13.059 -19.445 14.096 1.00 73.32 H new -ATOM 0 HB2 GLN A 268 14.748 -19.865 16.581 1.00 74.54 H new -ATOM 0 HB3 GLN A 268 15.562 -19.243 15.139 1.00 74.54 H new -ATOM 0 HG2 GLN A 268 13.801 -17.389 15.099 1.00 75.34 H new -ATOM 0 HG3 GLN A 268 13.301 -17.952 16.699 1.00 75.34 H new -ATOM 0 HE21 GLN A 268 15.821 -16.221 18.355 1.00 76.61 H new -ATOM 0 HE22 GLN A 268 14.251 -16.952 18.361 1.00 76.61 H new -ATOM 1974 N ASP A 269 15.260 -21.872 14.604 1.00 74.27 N -ATOM 1975 CA ASP A 269 16.156 -22.827 13.972 1.00 74.51 C -ATOM 1976 C ASP A 269 15.582 -23.506 12.729 1.00 74.21 C -ATOM 1977 O ASP A 269 16.309 -23.779 11.776 1.00 74.06 O -ATOM 1978 CB ASP A 269 16.576 -23.879 15.010 1.00 76.68 C -ATOM 1979 CG ASP A 269 17.279 -23.263 16.223 1.00 78.21 C -ATOM 1980 OD1 ASP A 269 18.386 -22.698 16.048 1.00 78.40 O -ATOM 1981 OD2 ASP A 269 16.723 -23.340 17.347 1.00 77.04 O -ATOM 0 H ASP A 269 15.286 -21.898 15.603 1.00 74.27 H new -ATOM 0 HA ASP A 269 17.025 -22.256 13.613 1.00 74.51 H new -ATOM 0 HB2 ASP A 269 15.686 -24.431 15.348 1.00 76.68 H new -ATOM 0 HB3 ASP A 269 17.247 -24.610 14.535 1.00 76.68 H new -ATOM 1982 N SER A 270 14.280 -23.772 12.732 1.00 73.86 N -ATOM 1983 CA SER A 270 13.627 -24.427 11.596 1.00 73.63 C -ATOM 1984 C SER A 270 13.183 -23.475 10.478 1.00 73.41 C -ATOM 1985 O SER A 270 12.732 -23.926 9.424 1.00 73.86 O -ATOM 1986 CB SER A 270 12.389 -25.195 12.073 1.00 73.31 C -ATOM 1987 OG SER A 270 12.720 -26.192 13.017 1.00 73.43 O -ATOM 0 H SER A 270 13.666 -23.550 13.490 1.00 73.86 H new -ATOM 0 HA SER A 270 14.394 -25.094 11.175 1.00 73.63 H new -ATOM 0 HB2 SER A 270 11.671 -24.492 12.519 1.00 73.31 H new -ATOM 0 HB3 SER A 270 11.890 -25.659 11.209 1.00 73.31 H new -ATOM 0 HG SER A 270 11.889 -26.668 13.305 1.00 73.43 H new -ATOM 1988 N ILE A 271 13.314 -22.169 10.705 1.00 72.88 N -ATOM 1989 CA ILE A 271 12.873 -21.163 9.744 1.00 70.75 C -ATOM 1990 C ILE A 271 13.984 -20.299 9.146 1.00 71.08 C -ATOM 1991 O ILE A 271 14.224 -20.337 7.939 1.00 70.36 O -ATOM 1992 CB ILE A 271 11.811 -20.261 10.405 1.00 69.52 C -ATOM 1993 CG1 ILE A 271 10.603 -21.122 10.800 1.00 68.94 C -ATOM 1994 CG2 ILE A 271 11.403 -19.139 9.459 1.00 69.48 C -ATOM 1995 CD1 ILE A 271 9.649 -20.478 11.789 1.00 66.15 C -ATOM 0 H ILE A 271 13.718 -21.789 11.537 1.00 72.88 H new -ATOM 0 HA ILE A 271 12.458 -21.725 8.894 1.00 70.75 H new -ATOM 0 HB ILE A 271 12.229 -19.794 11.309 1.00 69.52 H new -ATOM 0 HG12 ILE A 271 10.043 -21.380 9.889 1.00 68.94 H new -ATOM 0 HG13 ILE A 271 10.970 -22.066 11.230 1.00 68.94 H new -ATOM 0 HG21 ILE A 271 10.646 -18.506 9.945 1.00 69.48 H new -ATOM 0 HG22 ILE A 271 12.285 -18.530 9.210 1.00 69.48 H new -ATOM 0 HG23 ILE A 271 10.983 -19.570 8.538 1.00 69.48 H new -ATOM 0 HD11 ILE A 271 8.823 -21.171 12.006 1.00 66.15 H new -ATOM 0 HD12 ILE A 271 10.187 -20.246 12.720 1.00 66.15 H new -ATOM 0 HD13 ILE A 271 9.245 -19.550 11.358 1.00 66.15 H new -ATOM 1996 N SER A 272 14.651 -19.507 9.977 1.00 71.35 N -ATOM 1997 CA SER A 272 15.733 -18.660 9.490 1.00 72.09 C -ATOM 1998 C SER A 272 16.693 -18.321 10.608 1.00 72.93 C -ATOM 1999 O SER A 272 16.327 -18.354 11.779 1.00 73.48 O -ATOM 2000 CB SER A 272 15.189 -17.362 8.899 1.00 71.77 C -ATOM 2001 OG SER A 272 16.261 -16.557 8.440 1.00 72.00 O -ATOM 0 H SER A 272 14.469 -19.435 10.958 1.00 71.35 H new -ATOM 0 HA SER A 272 16.262 -19.223 8.707 1.00 72.09 H new -ATOM 0 HB2 SER A 272 14.504 -17.585 8.068 1.00 71.77 H new -ATOM 0 HB3 SER A 272 14.608 -16.818 9.658 1.00 71.77 H new -ATOM 0 HG SER A 272 15.899 -15.709 8.052 1.00 72.00 H new -ATOM 2002 N SER A 273 17.920 -17.976 10.243 1.00 74.46 N -ATOM 2003 CA SER A 273 18.933 -17.643 11.235 1.00 76.22 C -ATOM 2004 C SER A 273 19.085 -16.139 11.454 1.00 77.34 C -ATOM 2005 O SER A 273 19.986 -15.697 12.172 1.00 78.57 O -ATOM 2006 CB SER A 273 20.279 -18.241 10.821 1.00 74.63 C -ATOM 2007 OG SER A 273 20.670 -17.767 9.548 1.00 74.24 O -ATOM 0 H SER A 273 18.230 -17.921 9.294 1.00 74.46 H new -ATOM 0 HA SER A 273 18.598 -18.074 12.190 1.00 76.22 H new -ATOM 0 HB2 SER A 273 21.046 -17.981 11.566 1.00 74.63 H new -ATOM 0 HB3 SER A 273 20.208 -19.339 10.803 1.00 74.63 H new -ATOM 0 HG SER A 273 21.551 -18.169 9.298 1.00 74.24 H new -ATOM 2008 N LYS A 274 18.211 -15.352 10.836 1.00 77.18 N -ATOM 2009 CA LYS A 274 18.281 -13.906 10.991 1.00 77.77 C -ATOM 2010 C LYS A 274 17.149 -13.429 11.896 1.00 78.06 C -ATOM 2011 O LYS A 274 16.919 -12.231 12.047 1.00 77.89 O -ATOM 2012 CB LYS A 274 18.191 -13.222 9.623 1.00 77.18 C -ATOM 2013 CG LYS A 274 19.247 -13.680 8.619 1.00 78.12 C -ATOM 2014 CD LYS A 274 20.250 -12.579 8.314 1.00 79.19 C -ATOM 2015 CE LYS A 274 21.323 -13.060 7.344 1.00 80.19 C -ATOM 2016 NZ LYS A 274 22.377 -12.024 7.091 1.00 81.20 N -ATOM 0 H LYS A 274 17.473 -15.678 10.245 1.00 77.18 H new -ATOM 0 HA LYS A 274 19.244 -13.640 11.452 1.00 77.77 H new -ATOM 0 HB2 LYS A 274 17.194 -13.408 9.198 1.00 77.18 H new -ATOM 0 HB3 LYS A 274 18.283 -12.135 9.763 1.00 77.18 H new -ATOM 0 HG2 LYS A 274 19.776 -14.558 9.018 1.00 78.12 H new -ATOM 0 HG3 LYS A 274 18.755 -13.996 7.688 1.00 78.12 H new -ATOM 0 HD2 LYS A 274 19.727 -11.712 7.885 1.00 79.19 H new -ATOM 0 HD3 LYS A 274 20.722 -12.240 9.248 1.00 79.19 H new -ATOM 0 HE2 LYS A 274 21.796 -13.968 7.747 1.00 80.19 H new -ATOM 0 HE3 LYS A 274 20.851 -13.339 6.390 1.00 80.19 H new -ATOM 0 HZ1 LYS A 274 22.867 -12.245 6.248 1.00 81.20 H new -ATOM 0 HZ2 LYS A 274 21.947 -11.126 7.001 1.00 81.20 H new -ATOM 0 HZ3 LYS A 274 23.021 -12.010 7.856 1.00 81.20 H new -ATOM 2017 N LEU A 275 16.454 -14.376 12.514 1.00 78.26 N -ATOM 2018 CA LEU A 275 15.340 -14.043 13.387 1.00 79.96 C -ATOM 2019 C LEU A 275 15.754 -13.762 14.825 1.00 81.43 C -ATOM 2020 O LEU A 275 14.930 -13.363 15.653 1.00 82.04 O -ATOM 2021 CB LEU A 275 14.307 -15.172 13.368 1.00 79.31 C -ATOM 2022 CG LEU A 275 13.615 -15.404 12.022 1.00 79.71 C -ATOM 2023 CD1 LEU A 275 12.593 -16.523 12.157 1.00 79.76 C -ATOM 2024 CD2 LEU A 275 12.940 -14.114 11.560 1.00 79.66 C -ATOM 0 H LEU A 275 16.638 -15.355 12.428 1.00 78.26 H new -ATOM 0 HA LEU A 275 14.908 -13.112 12.992 1.00 79.96 H new -ATOM 0 HB2 LEU A 275 14.803 -16.106 13.672 1.00 79.31 H new -ATOM 0 HB3 LEU A 275 13.538 -14.956 14.124 1.00 79.31 H new -ATOM 0 HG LEU A 275 14.362 -15.698 11.270 1.00 79.71 H new -ATOM 0 HD11 LEU A 275 12.098 -16.687 11.188 1.00 79.76 H new -ATOM 0 HD12 LEU A 275 13.100 -17.448 12.470 1.00 79.76 H new -ATOM 0 HD13 LEU A 275 11.841 -16.245 12.910 1.00 79.76 H new -ATOM 0 HD21 LEU A 275 12.444 -14.285 10.593 1.00 79.66 H new -ATOM 0 HD22 LEU A 275 12.193 -13.804 12.305 1.00 79.66 H new -ATOM 0 HD23 LEU A 275 13.696 -13.323 11.449 1.00 79.66 H new -ATOM 2025 N LYS A 276 17.032 -13.961 15.123 1.00 82.71 N -ATOM 2026 CA LYS A 276 17.525 -13.748 16.476 1.00 83.11 C -ATOM 2027 C LYS A 276 17.234 -12.360 17.055 1.00 82.55 C -ATOM 2028 O LYS A 276 16.469 -12.233 18.015 1.00 81.69 O -ATOM 2029 CB LYS A 276 19.025 -14.058 16.525 1.00 83.96 C -ATOM 2030 CG LYS A 276 19.737 -13.900 15.193 1.00 84.85 C -ATOM 2031 CD LYS A 276 19.761 -12.452 14.741 1.00 85.36 C -ATOM 2032 CE LYS A 276 20.652 -12.269 13.521 1.00 85.26 C -ATOM 2033 NZ LYS A 276 20.995 -10.837 13.289 1.00 84.40 N -ATOM 0 H LYS A 276 17.725 -14.260 14.467 1.00 82.71 H new -ATOM 0 HA LYS A 276 16.966 -14.441 17.122 1.00 83.11 H new -ATOM 0 HB2 LYS A 276 19.501 -13.396 17.263 1.00 83.96 H new -ATOM 0 HB3 LYS A 276 19.163 -15.089 16.882 1.00 83.96 H new -ATOM 0 HG2 LYS A 276 20.767 -14.275 15.280 1.00 84.85 H new -ATOM 0 HG3 LYS A 276 19.234 -14.515 14.432 1.00 84.85 H new -ATOM 0 HD2 LYS A 276 18.739 -12.122 14.504 1.00 85.36 H new -ATOM 0 HD3 LYS A 276 20.123 -11.815 15.561 1.00 85.36 H new -ATOM 0 HE2 LYS A 276 21.577 -12.850 13.653 1.00 85.26 H new -ATOM 0 HE3 LYS A 276 20.143 -12.672 12.633 1.00 85.26 H new -ATOM 0 HZ1 LYS A 276 21.716 -10.774 12.599 1.00 84.40 H new -ATOM 0 HZ2 LYS A 276 20.184 -10.347 12.969 1.00 84.40 H new -ATOM 0 HZ3 LYS A 276 21.315 -10.428 14.143 1.00 84.40 H new -ATOM 2034 N GLU A 277 17.831 -11.327 16.468 1.00 82.12 N -ATOM 2035 CA GLU A 277 17.642 -9.959 16.942 1.00 81.98 C -ATOM 2036 C GLU A 277 16.165 -9.632 17.154 1.00 80.82 C -ATOM 2037 O GLU A 277 15.803 -8.933 18.102 1.00 80.35 O -ATOM 2038 CB GLU A 277 18.239 -8.967 15.940 1.00 84.33 C -ATOM 2039 CG GLU A 277 19.668 -9.281 15.494 1.00 87.47 C -ATOM 2040 CD GLU A 277 20.688 -8.264 15.986 1.00 89.49 C -ATOM 2041 OE1 GLU A 277 20.374 -7.053 15.971 1.00 91.44 O -ATOM 2042 OE2 GLU A 277 21.806 -8.672 16.377 1.00 89.96 O -ATOM 0 H GLU A 277 18.438 -11.409 15.678 1.00 82.12 H new -ATOM 0 HA GLU A 277 18.158 -9.873 17.910 1.00 81.98 H new -ATOM 0 HB2 GLU A 277 17.592 -8.933 15.051 1.00 84.33 H new -ATOM 0 HB3 GLU A 277 18.223 -7.962 16.388 1.00 84.33 H new -ATOM 0 HG2 GLU A 277 19.949 -10.279 15.862 1.00 87.47 H new -ATOM 0 HG3 GLU A 277 19.701 -9.322 14.395 1.00 87.47 H new -ATOM 2043 N CYS A 278 15.319 -10.146 16.265 1.00 78.88 N -ATOM 2044 CA CYS A 278 13.875 -9.910 16.331 1.00 76.71 C -ATOM 2045 C CYS A 278 13.183 -10.466 17.565 1.00 76.74 C -ATOM 2046 O CYS A 278 12.373 -9.791 18.202 1.00 75.65 O -ATOM 2047 CB CYS A 278 13.172 -10.522 15.119 1.00 73.97 C -ATOM 2048 SG CYS A 278 13.352 -9.656 13.538 1.00 70.88 S -ATOM 0 H CYS A 278 15.604 -10.722 15.499 1.00 78.88 H new -ATOM 0 HA CYS A 278 13.791 -8.814 16.362 1.00 76.71 H new -ATOM 0 HB2 CYS A 278 13.545 -11.549 14.990 1.00 73.97 H new -ATOM 0 HB3 CYS A 278 12.099 -10.596 15.348 1.00 73.97 H new -ATOM 2049 N CYS A 279 13.483 -11.720 17.872 1.00 77.17 N -ATOM 2050 CA CYS A 279 12.860 -12.393 18.995 1.00 77.93 C -ATOM 2051 C CYS A 279 13.314 -11.910 20.364 1.00 79.13 C -ATOM 2052 O CYS A 279 12.750 -12.308 21.384 1.00 80.03 O -ATOM 2053 CB CYS A 279 13.082 -13.894 18.852 1.00 76.36 C -ATOM 2054 SG CYS A 279 12.313 -14.539 17.335 1.00 73.74 S -ATOM 0 H CYS A 279 14.141 -12.278 17.367 1.00 77.17 H new -ATOM 0 HA CYS A 279 11.789 -12.144 18.956 1.00 77.93 H new -ATOM 0 HB2 CYS A 279 14.161 -14.107 18.837 1.00 76.36 H new -ATOM 0 HB3 CYS A 279 12.663 -14.413 19.727 1.00 76.36 H new -ATOM 2055 N GLU A 280 14.323 -11.045 20.385 1.00 80.12 N -ATOM 2056 CA GLU A 280 14.841 -10.517 21.642 1.00 81.43 C -ATOM 2057 C GLU A 280 14.361 -9.106 21.933 1.00 80.56 C -ATOM 2058 O GLU A 280 15.150 -8.253 22.344 1.00 81.75 O -ATOM 2059 CB GLU A 280 16.372 -10.539 21.637 1.00 83.06 C -ATOM 2060 CG GLU A 280 16.958 -11.669 22.454 1.00 86.62 C -ATOM 2061 CD GLU A 280 18.210 -12.245 21.829 1.00 88.19 C -ATOM 2062 OE1 GLU A 280 19.167 -11.480 21.572 1.00 89.18 O -ATOM 2063 OE2 GLU A 280 18.232 -13.470 21.594 1.00 90.37 O -ATOM 0 H GLU A 280 14.787 -10.703 19.567 1.00 80.12 H new -ATOM 0 HA GLU A 280 14.453 -11.170 22.438 1.00 81.43 H new -ATOM 0 HB2 GLU A 280 16.727 -10.624 20.599 1.00 83.06 H new -ATOM 0 HB3 GLU A 280 16.747 -9.581 22.028 1.00 83.06 H new -ATOM 0 HG2 GLU A 280 17.191 -11.304 23.465 1.00 86.62 H new -ATOM 0 HG3 GLU A 280 16.207 -12.465 22.565 1.00 86.62 H new -ATOM 2064 N LYS A 281 13.072 -8.855 21.714 1.00 78.77 N -ATOM 2065 CA LYS A 281 12.513 -7.535 21.983 1.00 76.57 C -ATOM 2066 C LYS A 281 11.010 -7.572 22.236 1.00 74.53 C -ATOM 2067 O LYS A 281 10.388 -8.631 22.136 1.00 72.41 O -ATOM 2068 CB LYS A 281 12.862 -6.564 20.845 1.00 76.71 C -ATOM 2069 CG LYS A 281 12.635 -7.077 19.444 1.00 77.11 C -ATOM 2070 CD LYS A 281 13.163 -6.072 18.428 1.00 77.26 C -ATOM 2071 CE LYS A 281 14.649 -5.805 18.623 1.00 78.45 C -ATOM 2072 NZ LYS A 281 15.138 -4.682 17.767 1.00 79.81 N -ATOM 0 H LYS A 281 12.418 -9.525 21.363 1.00 78.77 H new -ATOM 0 HA LYS A 281 12.973 -7.171 22.913 1.00 76.57 H new -ATOM 0 HB2 LYS A 281 12.270 -5.647 20.978 1.00 76.71 H new -ATOM 0 HB3 LYS A 281 13.920 -6.281 20.943 1.00 76.71 H new -ATOM 0 HG2 LYS A 281 13.141 -8.045 19.312 1.00 77.11 H new -ATOM 0 HG3 LYS A 281 11.562 -7.250 19.277 1.00 77.11 H new -ATOM 0 HD2 LYS A 281 12.988 -6.452 17.410 1.00 77.26 H new -ATOM 0 HD3 LYS A 281 12.605 -5.129 18.520 1.00 77.26 H new -ATOM 0 HE2 LYS A 281 14.842 -5.569 19.680 1.00 78.45 H new -ATOM 0 HE3 LYS A 281 15.218 -6.717 18.388 1.00 78.45 H new -ATOM 0 HZ1 LYS A 281 16.115 -4.542 17.927 1.00 79.81 H new -ATOM 0 HZ2 LYS A 281 14.987 -4.906 16.804 1.00 79.81 H new -ATOM 0 HZ3 LYS A 281 14.640 -3.846 17.997 1.00 79.81 H new -ATOM 2073 N PRO A 282 10.414 -6.417 22.598 1.00 73.50 N -ATOM 2074 CA PRO A 282 8.977 -6.300 22.877 1.00 73.70 C -ATOM 2075 C PRO A 282 8.082 -6.826 21.753 1.00 74.04 C -ATOM 2076 O PRO A 282 8.470 -6.810 20.581 1.00 74.37 O -ATOM 2077 CB PRO A 282 8.793 -4.801 23.110 1.00 72.90 C -ATOM 2078 CG PRO A 282 10.086 -4.395 23.687 1.00 72.88 C -ATOM 2079 CD PRO A 282 11.083 -5.123 22.822 1.00 72.67 C -ATOM 0 HA PRO A 282 8.674 -6.919 23.734 1.00 73.70 H new -ATOM 0 HB2 PRO A 282 8.579 -4.266 22.173 1.00 72.90 H new -ATOM 0 HB3 PRO A 282 7.958 -4.595 23.796 1.00 72.90 H new -ATOM 0 HG2 PRO A 282 10.228 -3.305 23.644 1.00 72.88 H new -ATOM 0 HG3 PRO A 282 10.171 -4.689 24.744 1.00 72.88 H new -ATOM 0 HD2 PRO A 282 11.275 -4.591 21.879 1.00 72.67 H new -ATOM 0 HD3 PRO A 282 12.053 -5.244 23.326 1.00 72.67 H new -ATOM 2080 N LEU A 283 6.881 -7.272 22.122 1.00 73.87 N -ATOM 2081 CA LEU A 283 5.916 -7.824 21.172 1.00 74.74 C -ATOM 2082 C LEU A 283 5.759 -7.007 19.892 1.00 75.40 C -ATOM 2083 O LEU A 283 6.091 -7.479 18.798 1.00 75.48 O -ATOM 2084 CB LEU A 283 4.541 -7.972 21.831 1.00 74.40 C -ATOM 2085 CG LEU A 283 3.431 -8.453 20.886 1.00 76.38 C -ATOM 2086 CD1 LEU A 283 3.754 -9.863 20.378 1.00 76.98 C -ATOM 2087 CD2 LEU A 283 2.085 -8.437 21.604 1.00 76.12 C -ATOM 0 H LEU A 283 6.557 -7.261 23.068 1.00 73.87 H new -ATOM 0 HA LEU A 283 6.325 -8.803 20.882 1.00 74.74 H new -ATOM 0 HB2 LEU A 283 4.624 -8.680 22.669 1.00 74.40 H new -ATOM 0 HB3 LEU A 283 4.247 -7.002 22.258 1.00 74.40 H new -ATOM 0 HG LEU A 283 3.372 -7.772 20.024 1.00 76.38 H new -ATOM 0 HD11 LEU A 283 2.955 -10.202 19.702 1.00 76.98 H new -ATOM 0 HD12 LEU A 283 4.711 -9.848 19.836 1.00 76.98 H new -ATOM 0 HD13 LEU A 283 3.828 -10.553 21.232 1.00 76.98 H new -ATOM 0 HD21 LEU A 283 1.298 -8.783 20.917 1.00 76.12 H new -ATOM 0 HD22 LEU A 283 2.127 -9.103 22.478 1.00 76.12 H new -ATOM 0 HD23 LEU A 283 1.857 -7.413 21.935 1.00 76.12 H new -ATOM 2088 N LEU A 284 5.247 -5.787 20.031 1.00 74.36 N -ATOM 2089 CA LEU A 284 5.039 -4.925 18.881 1.00 72.81 C -ATOM 2090 C LEU A 284 6.290 -4.758 18.035 1.00 72.68 C -ATOM 2091 O LEU A 284 6.207 -4.732 16.806 1.00 73.58 O -ATOM 2092 CB LEU A 284 4.520 -3.560 19.327 1.00 71.90 C -ATOM 2093 CG LEU A 284 3.180 -3.582 20.065 1.00 70.84 C -ATOM 2094 CD1 LEU A 284 2.506 -2.229 19.894 1.00 70.42 C -ATOM 2095 CD2 LEU A 284 2.279 -4.685 19.512 1.00 70.69 C -ATOM 0 H LEU A 284 4.977 -5.387 20.907 1.00 74.36 H new -ATOM 0 HA LEU A 284 4.286 -5.418 18.248 1.00 72.81 H new -ATOM 0 HB2 LEU A 284 5.273 -3.095 19.981 1.00 71.90 H new -ATOM 0 HB3 LEU A 284 4.422 -2.916 18.441 1.00 71.90 H new -ATOM 0 HG LEU A 284 3.355 -3.785 21.132 1.00 70.84 H new -ATOM 0 HD11 LEU A 284 1.540 -2.231 20.420 1.00 70.42 H new -ATOM 0 HD12 LEU A 284 3.150 -1.442 20.314 1.00 70.42 H new -ATOM 0 HD13 LEU A 284 2.340 -2.034 18.824 1.00 70.42 H new -ATOM 0 HD21 LEU A 284 1.322 -4.684 20.055 1.00 70.69 H new -ATOM 0 HD22 LEU A 284 2.093 -4.506 18.443 1.00 70.69 H new -ATOM 0 HD23 LEU A 284 2.772 -5.660 19.640 1.00 70.69 H new -ATOM 2096 N GLU A 285 7.447 -4.650 18.677 1.00 71.94 N -ATOM 2097 CA GLU A 285 8.694 -4.499 17.933 1.00 71.45 C -ATOM 2098 C GLU A 285 9.154 -5.848 17.366 1.00 69.97 C -ATOM 2099 O GLU A 285 9.877 -5.902 16.367 1.00 69.30 O -ATOM 2100 CB GLU A 285 9.788 -3.886 18.825 1.00 73.57 C -ATOM 2101 CG GLU A 285 9.576 -2.397 19.157 1.00 76.01 C -ATOM 2102 CD GLU A 285 8.863 -2.151 20.493 1.00 77.70 C -ATOM 2103 OE1 GLU A 285 7.780 -2.737 20.735 1.00 78.00 O -ATOM 2104 OE2 GLU A 285 9.386 -1.354 21.303 1.00 78.00 O -ATOM 0 H GLU A 285 7.547 -4.663 19.672 1.00 71.94 H new -ATOM 0 HA GLU A 285 8.511 -3.815 17.091 1.00 71.45 H new -ATOM 0 HB2 GLU A 285 9.839 -4.455 19.765 1.00 73.57 H new -ATOM 0 HB3 GLU A 285 10.761 -4.003 18.324 1.00 73.57 H new -ATOM 0 HG2 GLU A 285 10.554 -1.894 19.177 1.00 76.01 H new -ATOM 0 HG3 GLU A 285 8.991 -1.932 18.350 1.00 76.01 H new -ATOM 2105 N LYS A 286 8.721 -6.937 17.995 1.00 67.82 N -ATOM 2106 CA LYS A 286 9.094 -8.267 17.536 1.00 65.34 C -ATOM 2107 C LYS A 286 8.376 -8.614 16.237 1.00 63.19 C -ATOM 2108 O LYS A 286 8.998 -9.082 15.286 1.00 62.35 O -ATOM 2109 CB LYS A 286 8.774 -9.318 18.610 1.00 66.57 C -ATOM 2110 CG LYS A 286 9.000 -10.761 18.156 1.00 66.73 C -ATOM 2111 CD LYS A 286 9.344 -11.680 19.317 1.00 68.57 C -ATOM 2112 CE LYS A 286 8.204 -11.817 20.312 1.00 68.85 C -ATOM 2113 NZ LYS A 286 8.661 -12.539 21.535 1.00 69.08 N -ATOM 0 H LYS A 286 8.129 -6.924 18.801 1.00 67.82 H new -ATOM 0 HA LYS A 286 10.178 -8.269 17.348 1.00 65.34 H new -ATOM 0 HB2 LYS A 286 9.395 -9.122 19.496 1.00 66.57 H new -ATOM 0 HB3 LYS A 286 7.725 -9.202 18.920 1.00 66.57 H new -ATOM 0 HG2 LYS A 286 8.095 -11.132 17.653 1.00 66.73 H new -ATOM 0 HG3 LYS A 286 9.813 -10.788 17.416 1.00 66.73 H new -ATOM 0 HD2 LYS A 286 9.607 -12.674 18.927 1.00 68.57 H new -ATOM 0 HD3 LYS A 286 10.233 -11.292 19.835 1.00 68.57 H new -ATOM 0 HE2 LYS A 286 7.827 -10.821 20.586 1.00 68.85 H new -ATOM 0 HE3 LYS A 286 7.368 -12.361 19.848 1.00 68.85 H new -ATOM 0 HZ1 LYS A 286 7.900 -12.621 22.178 1.00 69.08 H new -ATOM 0 HZ2 LYS A 286 8.983 -13.452 21.283 1.00 69.08 H new -ATOM 0 HZ3 LYS A 286 9.407 -12.030 21.964 1.00 69.08 H new -ATOM 2114 N SER A 287 7.064 -8.394 16.211 1.00 61.38 N -ATOM 2115 CA SER A 287 6.253 -8.674 15.029 1.00 59.18 C -ATOM 2116 C SER A 287 6.776 -7.901 13.828 1.00 58.38 C -ATOM 2117 O SER A 287 7.065 -8.486 12.784 1.00 58.28 O -ATOM 2118 CB SER A 287 4.793 -8.282 15.267 1.00 59.89 C -ATOM 2119 OG SER A 287 4.014 -9.387 15.667 1.00 58.23 O -ATOM 0 H SER A 287 6.547 -8.028 16.985 1.00 61.38 H new -ATOM 0 HA SER A 287 6.315 -9.754 14.831 1.00 59.18 H new -ATOM 0 HB2 SER A 287 4.744 -7.500 16.039 1.00 59.89 H new -ATOM 0 HB3 SER A 287 4.374 -7.851 14.346 1.00 59.89 H new -ATOM 0 HG SER A 287 3.069 -9.094 15.815 1.00 58.23 H new -ATOM 2120 N HIS A 288 6.887 -6.588 13.992 1.00 57.01 N -ATOM 2121 CA HIS A 288 7.364 -5.703 12.946 1.00 56.50 C -ATOM 2122 C HIS A 288 8.723 -6.154 12.409 1.00 58.39 C -ATOM 2123 O HIS A 288 8.959 -6.179 11.193 1.00 57.98 O -ATOM 2124 CB HIS A 288 7.466 -4.289 13.503 1.00 54.93 C -ATOM 2125 CG HIS A 288 8.071 -3.307 12.552 1.00 52.62 C -ATOM 2126 ND1 HIS A 288 7.339 -2.667 11.574 1.00 52.66 N -ATOM 2127 CD2 HIS A 288 9.346 -2.876 12.408 1.00 52.24 C -ATOM 2128 CE1 HIS A 288 8.137 -1.886 10.869 1.00 51.57 C -ATOM 2129 NE2 HIS A 288 9.361 -1.995 11.353 1.00 51.16 N -ATOM 0 H HIS A 288 6.651 -6.118 14.843 1.00 57.01 H new -ATOM 0 HA HIS A 288 6.651 -5.730 12.109 1.00 56.50 H new -ATOM 0 HB2 HIS A 288 6.460 -3.942 13.783 1.00 54.93 H new -ATOM 0 HB3 HIS A 288 8.067 -4.311 14.424 1.00 54.93 H new -ATOM 0 HD1 HIS A 288 6.357 -2.777 11.422 1.00 52.66 H new -ATOM 0 HD2 HIS A 288 10.209 -3.175 13.021 1.00 52.24 H new -ATOM 0 HE1 HIS A 288 7.834 -1.252 10.022 1.00 51.57 H new -ATOM 2130 N CYS A 289 9.617 -6.513 13.321 1.00 59.00 N -ATOM 2131 CA CYS A 289 10.954 -6.970 12.954 1.00 59.28 C -ATOM 2132 C CYS A 289 10.904 -8.249 12.097 1.00 57.35 C -ATOM 2133 O CYS A 289 11.556 -8.333 11.059 1.00 56.46 O -ATOM 2134 CB CYS A 289 11.760 -7.198 14.238 1.00 62.73 C -ATOM 2135 SG CYS A 289 13.500 -7.698 14.045 1.00 66.16 S -ATOM 0 H CYS A 289 9.444 -6.497 14.306 1.00 59.00 H new -ATOM 0 HA CYS A 289 11.442 -6.200 12.338 1.00 59.28 H new -ATOM 0 HB2 CYS A 289 11.735 -6.269 14.827 1.00 62.73 H new -ATOM 0 HB3 CYS A 289 11.247 -7.969 14.831 1.00 62.73 H new -ATOM 2136 N ILE A 290 10.124 -9.233 12.531 1.00 56.31 N -ATOM 2137 CA ILE A 290 9.988 -10.493 11.802 1.00 56.66 C -ATOM 2138 C ILE A 290 9.437 -10.277 10.381 1.00 56.16 C -ATOM 2139 O ILE A 290 9.877 -10.918 9.421 1.00 54.26 O -ATOM 2140 CB ILE A 290 9.037 -11.469 12.556 1.00 57.81 C -ATOM 2141 CG1 ILE A 290 9.601 -11.814 13.930 1.00 58.28 C -ATOM 2142 CG2 ILE A 290 8.868 -12.759 11.774 1.00 58.02 C -ATOM 2143 CD1 ILE A 290 8.634 -12.627 14.767 1.00 59.66 C -ATOM 0 H ILE A 290 9.584 -9.185 13.371 1.00 56.31 H new -ATOM 0 HA ILE A 290 10.997 -10.926 11.733 1.00 56.66 H new -ATOM 0 HB ILE A 290 8.065 -10.966 12.666 1.00 57.81 H new -ATOM 0 HG12 ILE A 290 10.538 -12.377 13.807 1.00 58.28 H new -ATOM 0 HG13 ILE A 290 9.852 -10.885 14.464 1.00 58.28 H new -ATOM 0 HG21 ILE A 290 8.194 -13.435 12.321 1.00 58.02 H new -ATOM 0 HG22 ILE A 290 8.439 -12.536 10.786 1.00 58.02 H new -ATOM 0 HG23 ILE A 290 9.848 -13.243 11.647 1.00 58.02 H new -ATOM 0 HD11 ILE A 290 9.089 -12.847 15.744 1.00 59.66 H new -ATOM 0 HD12 ILE A 290 7.706 -12.055 14.916 1.00 59.66 H new -ATOM 0 HD13 ILE A 290 8.403 -13.570 14.250 1.00 59.66 H new -ATOM 2144 N ALA A 291 8.466 -9.379 10.253 1.00 56.53 N -ATOM 2145 CA ALA A 291 7.858 -9.099 8.959 1.00 56.76 C -ATOM 2146 C ALA A 291 8.814 -8.413 7.995 1.00 57.87 C -ATOM 2147 O ALA A 291 8.634 -8.487 6.783 1.00 58.55 O -ATOM 2148 CB ALA A 291 6.612 -8.250 9.143 1.00 57.90 C -ATOM 0 H ALA A 291 8.092 -8.845 11.012 1.00 56.53 H new -ATOM 0 HA ALA A 291 7.591 -10.069 8.514 1.00 56.76 H new -ATOM 0 HB1 ALA A 291 6.160 -8.044 8.162 1.00 57.90 H new -ATOM 0 HB2 ALA A 291 5.890 -8.790 9.773 1.00 57.90 H new -ATOM 0 HB3 ALA A 291 6.883 -7.301 9.628 1.00 57.90 H new -ATOM 2149 N GLU A 292 9.841 -7.761 8.524 1.00 59.07 N -ATOM 2150 CA GLU A 292 10.789 -7.054 7.674 1.00 60.74 C -ATOM 2151 C GLU A 292 12.202 -7.616 7.628 1.00 60.87 C -ATOM 2152 O GLU A 292 13.102 -6.966 7.089 1.00 60.43 O -ATOM 2153 CB GLU A 292 10.855 -5.578 8.075 1.00 63.41 C -ATOM 2154 CG GLU A 292 9.810 -4.710 7.400 1.00 69.99 C -ATOM 2155 CD GLU A 292 9.987 -3.234 7.714 1.00 74.90 C -ATOM 2156 OE1 GLU A 292 11.135 -2.733 7.633 1.00 76.83 O -ATOM 2157 OE2 GLU A 292 8.975 -2.570 8.034 1.00 76.98 O -ATOM 0 H GLU A 292 10.034 -7.708 9.504 1.00 59.07 H new -ATOM 0 HA GLU A 292 10.389 -7.190 6.658 1.00 60.74 H new -ATOM 0 HB2 GLU A 292 10.734 -5.499 9.165 1.00 63.41 H new -ATOM 0 HB3 GLU A 292 11.854 -5.187 7.833 1.00 63.41 H new -ATOM 0 HG2 GLU A 292 9.863 -4.859 6.311 1.00 69.99 H new -ATOM 0 HG3 GLU A 292 8.808 -5.032 7.721 1.00 69.99 H new -ATOM 2158 N VAL A 293 12.399 -8.817 8.172 1.00 61.00 N -ATOM 2159 CA VAL A 293 13.721 -9.446 8.185 1.00 60.70 C -ATOM 2160 C VAL A 293 14.221 -9.759 6.788 1.00 60.90 C -ATOM 2161 O VAL A 293 13.440 -10.147 5.918 1.00 60.57 O -ATOM 2162 CB VAL A 293 13.716 -10.767 8.977 1.00 61.33 C -ATOM 2163 CG1 VAL A 293 13.319 -10.500 10.414 1.00 62.18 C -ATOM 2164 CG2 VAL A 293 12.764 -11.766 8.332 1.00 58.70 C -ATOM 0 H VAL A 293 11.678 -9.362 8.600 1.00 61.00 H new -ATOM 0 HA VAL A 293 14.387 -8.714 8.665 1.00 60.70 H new -ATOM 0 HB VAL A 293 14.727 -11.200 8.964 1.00 61.33 H new -ATOM 0 HG11 VAL A 293 13.317 -11.446 10.976 1.00 62.18 H new -ATOM 0 HG12 VAL A 293 14.039 -9.804 10.871 1.00 62.18 H new -ATOM 0 HG13 VAL A 293 12.313 -10.056 10.441 1.00 62.18 H new -ATOM 0 HG21 VAL A 293 12.771 -12.704 8.907 1.00 58.70 H new -ATOM 0 HG22 VAL A 293 11.746 -11.349 8.322 1.00 58.70 H new -ATOM 0 HG23 VAL A 293 13.087 -11.967 7.300 1.00 58.70 H new -ATOM 2165 N GLU A 294 15.524 -9.605 6.576 1.00 61.33 N -ATOM 2166 CA GLU A 294 16.099 -9.885 5.270 1.00 63.22 C -ATOM 2167 C GLU A 294 16.142 -11.377 4.962 1.00 61.89 C -ATOM 2168 O GLU A 294 15.949 -12.215 5.847 1.00 60.37 O -ATOM 2169 CB GLU A 294 17.506 -9.286 5.151 1.00 67.43 C -ATOM 2170 CG GLU A 294 18.491 -9.670 6.253 1.00 73.61 C -ATOM 2171 CD GLU A 294 19.923 -9.233 5.929 1.00 77.85 C -ATOM 2172 OE1 GLU A 294 20.101 -8.097 5.425 1.00 79.73 O -ATOM 2173 OE2 GLU A 294 20.872 -10.015 6.184 1.00 79.36 O -ATOM 0 H GLU A 294 16.178 -9.299 7.268 1.00 61.33 H new -ATOM 0 HA GLU A 294 15.439 -9.410 4.529 1.00 63.22 H new -ATOM 0 HB2 GLU A 294 17.932 -9.590 4.183 1.00 67.43 H new -ATOM 0 HB3 GLU A 294 17.416 -8.190 5.133 1.00 67.43 H new -ATOM 0 HG2 GLU A 294 18.175 -9.210 7.201 1.00 73.61 H new -ATOM 0 HG3 GLU A 294 18.467 -10.760 6.400 1.00 73.61 H new -ATOM 2174 N ASN A 295 16.392 -11.696 3.696 1.00 61.81 N -ATOM 2175 CA ASN A 295 16.449 -13.079 3.245 1.00 62.47 C -ATOM 2176 C ASN A 295 17.626 -13.812 3.877 1.00 64.30 C -ATOM 2177 O ASN A 295 18.720 -13.259 4.000 1.00 63.63 O -ATOM 2178 CB ASN A 295 16.585 -13.152 1.718 1.00 60.04 C -ATOM 2179 CG ASN A 295 15.462 -12.438 0.986 1.00 58.41 C -ATOM 2180 OD1 ASN A 295 14.301 -12.493 1.387 1.00 56.75 O -ATOM 2181 ND2 ASN A 295 15.806 -11.780 -0.113 1.00 59.74 N -ATOM 0 H ASN A 295 16.556 -11.022 2.975 1.00 61.81 H new -ATOM 0 HA ASN A 295 15.510 -13.561 3.554 1.00 62.47 H new -ATOM 0 HB2 ASN A 295 17.548 -12.711 1.420 1.00 60.04 H new -ATOM 0 HB3 ASN A 295 16.605 -14.207 1.407 1.00 60.04 H new -ATOM 0 HD21 ASN A 295 15.109 -11.304 -0.650 1.00 59.74 H new -ATOM 0 HD22 ASN A 295 16.762 -11.760 -0.405 1.00 59.74 H new -ATOM 2182 N ASP A 296 17.393 -15.060 4.269 1.00 66.19 N -ATOM 2183 CA ASP A 296 18.430 -15.884 4.877 1.00 68.23 C -ATOM 2184 C ASP A 296 19.348 -16.352 3.752 1.00 69.12 C -ATOM 2185 O ASP A 296 18.964 -16.292 2.581 1.00 69.72 O -ATOM 2186 CB ASP A 296 17.791 -17.095 5.559 1.00 69.45 C -ATOM 2187 CG ASP A 296 18.705 -17.743 6.584 1.00 69.82 C -ATOM 2188 OD1 ASP A 296 19.926 -17.478 6.545 1.00 69.10 O -ATOM 2189 OD2 ASP A 296 18.195 -18.522 7.420 1.00 69.14 O -ATOM 0 H ASP A 296 16.507 -15.515 4.177 1.00 66.19 H new -ATOM 0 HA ASP A 296 18.992 -15.316 5.633 1.00 68.23 H new -ATOM 0 HB2 ASP A 296 16.858 -16.783 6.052 1.00 69.45 H new -ATOM 0 HB3 ASP A 296 17.518 -17.839 4.796 1.00 69.45 H new -ATOM 2190 N GLU A 297 20.555 -16.804 4.092 1.00 70.01 N -ATOM 2191 CA GLU A 297 21.481 -17.288 3.071 1.00 71.23 C -ATOM 2192 C GLU A 297 20.887 -18.512 2.395 1.00 71.03 C -ATOM 2193 O GLU A 297 20.191 -19.313 3.019 1.00 70.34 O -ATOM 2194 CB GLU A 297 22.843 -17.652 3.670 1.00 72.85 C -ATOM 2195 CG GLU A 297 23.815 -16.492 3.800 1.00 75.31 C -ATOM 2196 CD GLU A 297 23.306 -15.402 4.727 1.00 77.72 C -ATOM 2197 OE1 GLU A 297 22.787 -15.746 5.811 1.00 79.24 O -ATOM 2198 OE2 GLU A 297 23.434 -14.204 4.382 1.00 78.61 O -ATOM 0 H GLU A 297 20.902 -16.844 5.029 1.00 70.01 H new -ATOM 0 HA GLU A 297 21.635 -16.481 2.340 1.00 71.23 H new -ATOM 0 HB2 GLU A 297 22.684 -18.091 4.666 1.00 72.85 H new -ATOM 0 HB3 GLU A 297 23.305 -18.431 3.046 1.00 72.85 H new -ATOM 0 HG2 GLU A 297 24.779 -16.867 4.176 1.00 75.31 H new -ATOM 0 HG3 GLU A 297 24.003 -16.063 2.805 1.00 75.31 H new -ATOM 2199 N MET A 298 21.173 -18.648 1.111 1.00 71.39 N -ATOM 2200 CA MET A 298 20.667 -19.760 0.326 1.00 72.46 C -ATOM 2201 C MET A 298 21.419 -21.059 0.639 1.00 72.90 C -ATOM 2202 O MET A 298 22.652 -21.081 0.650 1.00 72.18 O -ATOM 2203 CB MET A 298 20.819 -19.419 -1.159 1.00 72.44 C -ATOM 2204 CG MET A 298 20.010 -20.275 -2.103 1.00 72.56 C -ATOM 2205 SD MET A 298 20.247 -19.737 -3.803 1.00 74.83 S -ATOM 2206 CE MET A 298 19.858 -18.006 -3.652 1.00 73.39 C -ATOM 0 H MET A 298 21.746 -18.009 0.598 1.00 71.39 H new -ATOM 0 HA MET A 298 19.609 -19.919 0.580 1.00 72.46 H new -ATOM 0 HB2 MET A 298 20.533 -18.367 -1.308 1.00 72.44 H new -ATOM 0 HB3 MET A 298 21.881 -19.505 -1.431 1.00 72.44 H new -ATOM 0 HG2 MET A 298 20.309 -21.328 -2.000 1.00 72.56 H new -ATOM 0 HG3 MET A 298 18.944 -20.216 -1.839 1.00 72.56 H new -ATOM 0 HE1 MET A 298 19.959 -17.520 -4.634 1.00 73.39 H new -ATOM 0 HE2 MET A 298 18.825 -17.892 -3.291 1.00 73.39 H new -ATOM 0 HE3 MET A 298 20.550 -17.535 -2.938 1.00 73.39 H new -ATOM 2207 N PRO A 299 20.687 -22.151 0.923 1.00 73.05 N -ATOM 2208 CA PRO A 299 21.332 -23.433 1.219 1.00 74.10 C -ATOM 2209 C PRO A 299 22.326 -23.763 0.104 1.00 75.91 C -ATOM 2210 O PRO A 299 22.058 -23.517 -1.072 1.00 75.88 O -ATOM 2211 CB PRO A 299 20.159 -24.399 1.259 1.00 73.26 C -ATOM 2212 CG PRO A 299 19.096 -23.559 1.875 1.00 72.67 C -ATOM 2213 CD PRO A 299 19.234 -22.238 1.146 1.00 72.51 C -ATOM 0 HA PRO A 299 21.912 -23.457 2.153 1.00 74.10 H new -ATOM 0 HB2 PRO A 299 19.878 -24.749 0.255 1.00 73.26 H new -ATOM 0 HB3 PRO A 299 20.380 -25.292 1.861 1.00 73.26 H new -ATOM 0 HG2 PRO A 299 18.098 -23.999 1.734 1.00 72.67 H new -ATOM 0 HG3 PRO A 299 19.246 -23.443 2.958 1.00 72.67 H new -ATOM 0 HD2 PRO A 299 18.673 -22.231 0.200 1.00 72.51 H new -ATOM 0 HD3 PRO A 299 18.860 -21.396 1.748 1.00 72.51 H new -ATOM 2214 N ALA A 300 23.470 -24.320 0.482 1.00 78.41 N -ATOM 2215 CA ALA A 300 24.527 -24.648 -0.467 1.00 80.11 C -ATOM 2216 C ALA A 300 24.161 -25.593 -1.604 1.00 81.82 C -ATOM 2217 O ALA A 300 23.810 -25.153 -2.698 1.00 83.73 O -ATOM 2218 CB ALA A 300 25.726 -25.196 0.281 1.00 80.17 C -ATOM 0 H ALA A 300 23.686 -24.551 1.430 1.00 78.41 H new -ATOM 0 HA ALA A 300 24.747 -23.694 -0.968 1.00 80.11 H new -ATOM 0 HB1 ALA A 300 26.524 -25.444 -0.435 1.00 80.17 H new -ATOM 0 HB2 ALA A 300 26.093 -24.440 0.991 1.00 80.17 H new -ATOM 0 HB3 ALA A 300 25.433 -26.103 0.831 1.00 80.17 H new -ATOM 2219 N ASP A 301 24.251 -26.893 -1.349 1.00 82.38 N -ATOM 2220 CA ASP A 301 23.977 -27.882 -2.384 1.00 83.05 C -ATOM 2221 C ASP A 301 22.512 -28.165 -2.685 1.00 82.76 C -ATOM 2222 O ASP A 301 21.891 -29.027 -2.056 1.00 82.99 O -ATOM 2223 CB ASP A 301 24.689 -29.195 -2.048 1.00 84.02 C -ATOM 2224 CG ASP A 301 26.196 -29.031 -1.967 1.00 85.96 C -ATOM 2225 OD1 ASP A 301 26.787 -28.512 -2.947 1.00 86.19 O -ATOM 2226 OD2 ASP A 301 26.787 -29.417 -0.929 1.00 86.60 O -ATOM 0 H ASP A 301 24.504 -27.276 -0.461 1.00 82.38 H new -ATOM 0 HA ASP A 301 24.366 -27.423 -3.305 1.00 83.05 H new -ATOM 0 HB2 ASP A 301 24.312 -29.578 -1.088 1.00 84.02 H new -ATOM 0 HB3 ASP A 301 24.445 -29.947 -2.813 1.00 84.02 H new -ATOM 2227 N LEU A 302 21.970 -27.438 -3.660 1.00 81.55 N -ATOM 2228 CA LEU A 302 20.584 -27.620 -4.084 1.00 79.50 C -ATOM 2229 C LEU A 302 20.564 -28.239 -5.467 1.00 78.22 C -ATOM 2230 O LEU A 302 21.250 -27.776 -6.377 1.00 77.65 O -ATOM 2231 CB LEU A 302 19.834 -26.288 -4.123 1.00 79.49 C -ATOM 2232 CG LEU A 302 19.342 -25.741 -2.784 1.00 79.82 C -ATOM 2233 CD1 LEU A 302 18.662 -24.401 -3.006 1.00 79.61 C -ATOM 2234 CD2 LEU A 302 18.378 -26.731 -2.146 1.00 79.71 C -ATOM 0 H LEU A 302 22.463 -26.728 -4.163 1.00 81.55 H new -ATOM 0 HA LEU A 302 20.085 -28.278 -3.358 1.00 79.50 H new -ATOM 0 HB2 LEU A 302 20.493 -25.536 -4.581 1.00 79.49 H new -ATOM 0 HB3 LEU A 302 18.965 -26.402 -4.788 1.00 79.49 H new -ATOM 0 HG LEU A 302 20.196 -25.599 -2.105 1.00 79.82 H new -ATOM 0 HD11 LEU A 302 18.307 -24.005 -2.043 1.00 79.61 H new -ATOM 0 HD12 LEU A 302 19.379 -23.695 -3.450 1.00 79.61 H new -ATOM 0 HD13 LEU A 302 17.807 -24.531 -3.686 1.00 79.61 H new -ATOM 0 HD21 LEU A 302 18.027 -26.333 -1.183 1.00 79.71 H new -ATOM 0 HD22 LEU A 302 17.518 -26.888 -2.813 1.00 79.71 H new -ATOM 0 HD23 LEU A 302 18.892 -27.689 -1.980 1.00 79.71 H new -ATOM 2235 N PRO A 303 19.770 -29.300 -5.645 1.00 77.72 N -ATOM 2236 CA PRO A 303 19.675 -29.974 -6.941 1.00 77.79 C -ATOM 2237 C PRO A 303 19.167 -29.025 -8.024 1.00 78.29 C -ATOM 2238 O PRO A 303 18.886 -27.859 -7.752 1.00 78.22 O -ATOM 2239 CB PRO A 303 18.702 -31.113 -6.659 1.00 77.65 C -ATOM 2240 CG PRO A 303 17.808 -30.530 -5.601 1.00 77.57 C -ATOM 2241 CD PRO A 303 18.796 -29.853 -4.688 1.00 77.30 C -ATOM 0 HA PRO A 303 20.642 -30.331 -7.326 1.00 77.79 H new -ATOM 0 HB2 PRO A 303 18.137 -31.400 -7.558 1.00 77.65 H new -ATOM 0 HB3 PRO A 303 19.221 -32.015 -6.304 1.00 77.65 H new -ATOM 0 HG2 PRO A 303 17.083 -29.818 -6.022 1.00 77.57 H new -ATOM 0 HG3 PRO A 303 17.230 -31.306 -5.078 1.00 77.57 H new -ATOM 0 HD2 PRO A 303 18.324 -29.067 -4.081 1.00 77.30 H new -ATOM 0 HD3 PRO A 303 19.263 -30.562 -3.989 1.00 77.30 H new -ATOM 2242 N SER A 304 19.064 -29.520 -9.254 1.00 77.86 N -ATOM 2243 CA SER A 304 18.565 -28.698 -10.343 1.00 77.71 C -ATOM 2244 C SER A 304 17.059 -28.896 -10.403 1.00 77.39 C -ATOM 2245 O SER A 304 16.560 -29.996 -10.159 1.00 77.40 O -ATOM 2246 CB SER A 304 19.193 -29.110 -11.672 1.00 77.48 C -ATOM 2247 OG SER A 304 18.797 -28.218 -12.698 1.00 78.39 O -ATOM 0 H SER A 304 19.311 -30.454 -9.511 1.00 77.86 H new -ATOM 0 HA SER A 304 18.823 -27.643 -10.168 1.00 77.71 H new -ATOM 0 HB2 SER A 304 20.289 -29.114 -11.582 1.00 77.48 H new -ATOM 0 HB3 SER A 304 18.887 -30.135 -11.929 1.00 77.48 H new -ATOM 0 HG SER A 304 19.215 -28.497 -13.562 1.00 78.39 H new -ATOM 2248 N LEU A 305 16.339 -27.826 -10.713 1.00 76.86 N -ATOM 2249 CA LEU A 305 14.888 -27.880 -10.797 1.00 76.84 C -ATOM 2250 C LEU A 305 14.425 -28.819 -11.902 1.00 75.92 C -ATOM 2251 O LEU A 305 13.460 -29.567 -11.730 1.00 75.71 O -ATOM 2252 CB LEU A 305 14.336 -26.476 -11.047 1.00 77.98 C -ATOM 2253 CG LEU A 305 14.370 -25.572 -9.820 1.00 78.67 C -ATOM 2254 CD1 LEU A 305 14.295 -24.108 -10.222 1.00 79.89 C -ATOM 2255 CD2 LEU A 305 13.216 -25.958 -8.913 1.00 79.65 C -ATOM 0 H LEU A 305 16.731 -26.927 -10.907 1.00 76.86 H new -ATOM 0 HA LEU A 305 14.506 -28.269 -9.842 1.00 76.84 H new -ATOM 0 HB2 LEU A 305 14.915 -26.004 -11.855 1.00 77.98 H new -ATOM 0 HB3 LEU A 305 13.298 -26.558 -11.401 1.00 77.98 H new -ATOM 0 HG LEU A 305 15.320 -25.704 -9.281 1.00 78.67 H new -ATOM 0 HD11 LEU A 305 14.321 -23.478 -9.321 1.00 79.89 H new -ATOM 0 HD12 LEU A 305 15.151 -23.860 -10.867 1.00 79.89 H new -ATOM 0 HD13 LEU A 305 13.359 -23.925 -10.770 1.00 79.89 H new -ATOM 0 HD21 LEU A 305 13.221 -25.317 -8.019 1.00 79.65 H new -ATOM 0 HD22 LEU A 305 12.266 -25.827 -9.452 1.00 79.65 H new -ATOM 0 HD23 LEU A 305 13.323 -27.010 -8.610 1.00 79.65 H new -ATOM 2256 N ALA A 306 15.122 -28.768 -13.034 1.00 75.17 N -ATOM 2257 CA ALA A 306 14.798 -29.598 -14.188 1.00 74.22 C -ATOM 2258 C ALA A 306 14.604 -31.052 -13.787 1.00 73.43 C -ATOM 2259 O ALA A 306 13.772 -31.760 -14.351 1.00 73.83 O -ATOM 2260 CB ALA A 306 15.901 -29.492 -15.227 1.00 73.98 C -ATOM 0 H ALA A 306 15.908 -28.165 -13.173 1.00 75.17 H new -ATOM 0 HA ALA A 306 13.853 -29.233 -14.616 1.00 74.22 H new -ATOM 0 HB1 ALA A 306 15.650 -30.120 -16.094 1.00 73.98 H new -ATOM 0 HB2 ALA A 306 16.002 -28.445 -15.550 1.00 73.98 H new -ATOM 0 HB3 ALA A 306 16.851 -29.833 -14.790 1.00 73.98 H new -ATOM 2261 N ALA A 307 15.378 -31.487 -12.804 1.00 72.67 N -ATOM 2262 CA ALA A 307 15.308 -32.854 -12.324 1.00 72.05 C -ATOM 2263 C ALA A 307 13.882 -33.319 -12.045 1.00 71.56 C -ATOM 2264 O ALA A 307 13.325 -34.132 -12.791 1.00 70.97 O -ATOM 2265 CB ALA A 307 16.158 -33.001 -11.062 1.00 73.32 C -ATOM 0 H ALA A 307 16.052 -30.918 -12.332 1.00 72.67 H new -ATOM 0 HA ALA A 307 15.700 -33.496 -13.127 1.00 72.05 H new -ATOM 0 HB1 ALA A 307 16.103 -34.039 -10.701 1.00 73.32 H new -ATOM 0 HB2 ALA A 307 17.204 -32.749 -11.292 1.00 73.32 H new -ATOM 0 HB3 ALA A 307 15.780 -32.322 -10.284 1.00 73.32 H new -ATOM 2266 N ASP A 308 13.295 -32.800 -10.971 1.00 70.24 N -ATOM 2267 CA ASP A 308 11.949 -33.192 -10.572 1.00 69.80 C -ATOM 2268 C ASP A 308 10.797 -32.491 -11.279 1.00 68.53 C -ATOM 2269 O ASP A 308 9.649 -32.928 -11.146 1.00 68.49 O -ATOM 2270 CB ASP A 308 11.778 -32.996 -9.065 1.00 71.64 C -ATOM 2271 CG ASP A 308 12.769 -33.806 -8.261 1.00 72.98 C -ATOM 2272 OD1 ASP A 308 12.789 -33.666 -7.018 1.00 73.72 O -ATOM 2273 OD2 ASP A 308 13.530 -34.584 -8.876 1.00 74.11 O -ATOM 0 H ASP A 308 13.722 -32.121 -10.374 1.00 70.24 H new -ATOM 0 HA ASP A 308 11.881 -34.247 -10.876 1.00 69.80 H new -ATOM 0 HB2 ASP A 308 11.897 -31.930 -8.821 1.00 71.64 H new -ATOM 0 HB3 ASP A 308 10.756 -33.280 -8.775 1.00 71.64 H new -ATOM 2274 N PHE A 309 11.076 -31.425 -12.033 1.00 66.34 N -ATOM 2275 CA PHE A 309 9.986 -30.711 -12.690 1.00 64.87 C -ATOM 2276 C PHE A 309 9.888 -30.742 -14.219 1.00 64.67 C -ATOM 2277 O PHE A 309 8.834 -30.416 -14.757 1.00 63.35 O -ATOM 2278 CB PHE A 309 9.942 -29.264 -12.187 1.00 64.08 C -ATOM 2279 CG PHE A 309 9.723 -29.146 -10.698 1.00 62.36 C -ATOM 2280 CD1 PHE A 309 10.770 -28.795 -9.858 1.00 63.24 C -ATOM 2281 CD2 PHE A 309 8.479 -29.421 -10.133 1.00 62.10 C -ATOM 2282 CE1 PHE A 309 10.587 -28.720 -8.478 1.00 62.83 C -ATOM 2283 CE2 PHE A 309 8.281 -29.350 -8.754 1.00 62.58 C -ATOM 2284 CZ PHE A 309 9.340 -28.999 -7.927 1.00 63.76 C -ATOM 0 H PHE A 309 11.992 -31.058 -12.195 1.00 66.34 H new -ATOM 0 HA PHE A 309 9.104 -31.297 -12.394 1.00 64.87 H new -ATOM 0 HB2 PHE A 309 10.886 -28.765 -12.451 1.00 64.08 H new -ATOM 0 HB3 PHE A 309 9.137 -28.727 -12.711 1.00 64.08 H new -ATOM 0 HD1 PHE A 309 11.758 -28.573 -10.287 1.00 63.24 H new -ATOM 0 HD2 PHE A 309 7.639 -29.699 -10.786 1.00 62.10 H new -ATOM 0 HE1 PHE A 309 11.427 -28.441 -7.825 1.00 62.83 H new -ATOM 0 HE2 PHE A 309 7.293 -29.571 -8.324 1.00 62.58 H new -ATOM 0 HZ PHE A 309 9.193 -28.942 -6.838 1.00 63.76 H new -ATOM 2285 N VAL A 310 10.952 -31.099 -14.934 1.00 65.17 N -ATOM 2286 CA VAL A 310 10.823 -31.181 -16.389 1.00 67.32 C -ATOM 2287 C VAL A 310 11.334 -32.506 -16.944 1.00 68.06 C -ATOM 2288 O VAL A 310 10.749 -33.057 -17.867 1.00 67.86 O -ATOM 2289 CB VAL A 310 11.541 -30.022 -17.133 1.00 67.81 C -ATOM 2290 CG1 VAL A 310 11.479 -28.754 -16.310 1.00 69.01 C -ATOM 2291 CG2 VAL A 310 12.962 -30.399 -17.479 1.00 69.28 C -ATOM 0 H VAL A 310 11.853 -31.322 -14.563 1.00 65.17 H new -ATOM 0 HA VAL A 310 9.742 -31.100 -16.574 1.00 67.32 H new -ATOM 0 HB VAL A 310 11.018 -29.833 -18.082 1.00 67.81 H new -ATOM 0 HG11 VAL A 310 11.991 -27.942 -16.848 1.00 69.01 H new -ATOM 0 HG12 VAL A 310 10.428 -28.477 -16.142 1.00 69.01 H new -ATOM 0 HG13 VAL A 310 11.973 -28.920 -15.342 1.00 69.01 H new -ATOM 0 HG21 VAL A 310 13.446 -29.562 -18.004 1.00 69.28 H new -ATOM 0 HG22 VAL A 310 13.517 -30.623 -16.556 1.00 69.28 H new -ATOM 0 HG23 VAL A 310 12.959 -31.286 -18.129 1.00 69.28 H new -ATOM 2292 N GLU A 311 12.413 -33.026 -16.369 1.00 70.02 N -ATOM 2293 CA GLU A 311 12.982 -34.284 -16.844 1.00 71.29 C -ATOM 2294 C GLU A 311 12.218 -35.494 -16.334 1.00 70.65 C -ATOM 2295 O GLU A 311 11.897 -36.396 -17.114 1.00 72.33 O -ATOM 2296 CB GLU A 311 14.466 -34.374 -16.467 1.00 72.17 C -ATOM 2297 CG GLU A 311 15.286 -33.237 -17.073 1.00 73.95 C -ATOM 2298 CD GLU A 311 16.750 -33.289 -16.693 1.00 75.95 C -ATOM 2299 OE1 GLU A 311 17.046 -33.690 -15.541 1.00 76.35 O -ATOM 2300 OE2 GLU A 311 17.599 -32.916 -17.540 1.00 76.05 O -ATOM 0 H GLU A 311 12.897 -32.611 -15.598 1.00 70.02 H new -ATOM 0 HA GLU A 311 12.891 -34.292 -17.940 1.00 71.29 H new -ATOM 0 HB2 GLU A 311 14.566 -34.352 -15.372 1.00 72.17 H new -ATOM 0 HB3 GLU A 311 14.871 -35.338 -16.808 1.00 72.17 H new -ATOM 0 HG2 GLU A 311 15.197 -33.273 -18.169 1.00 73.95 H new -ATOM 0 HG3 GLU A 311 14.863 -32.275 -16.747 1.00 73.95 H new -ATOM 2301 N SER A 312 11.913 -35.520 -15.040 1.00 69.50 N -ATOM 2302 CA SER A 312 11.158 -36.640 -14.488 1.00 67.48 C -ATOM 2303 C SER A 312 10.008 -36.995 -15.438 1.00 68.82 C -ATOM 2304 O SER A 312 9.486 -36.139 -16.163 1.00 68.53 O -ATOM 2305 CB SER A 312 10.604 -36.289 -13.110 1.00 64.82 C -ATOM 2306 OG SER A 312 9.679 -37.271 -12.686 1.00 62.00 O -ATOM 0 H SER A 312 12.165 -34.811 -14.381 1.00 69.50 H new -ATOM 0 HA SER A 312 11.830 -37.504 -14.381 1.00 67.48 H new -ATOM 0 HB2 SER A 312 11.427 -36.214 -12.385 1.00 64.82 H new -ATOM 0 HB3 SER A 312 10.114 -35.305 -13.144 1.00 64.82 H new -ATOM 0 HG SER A 312 9.326 -37.029 -11.782 1.00 62.00 H new -ATOM 2307 N LYS A 313 9.629 -38.266 -15.447 1.00 70.30 N -ATOM 2308 CA LYS A 313 8.558 -38.733 -16.316 1.00 70.22 C -ATOM 2309 C LYS A 313 7.277 -38.879 -15.507 1.00 69.99 C -ATOM 2310 O LYS A 313 6.233 -39.265 -16.035 1.00 69.92 O -ATOM 2311 CB LYS A 313 8.948 -40.076 -16.958 1.00 70.73 C -ATOM 0 H LYS A 313 10.038 -38.977 -14.875 1.00 70.30 H new -ATOM 0 HA LYS A 313 8.391 -38.001 -17.120 1.00 70.22 H new -ATOM 2312 N ASP A 314 7.362 -38.567 -14.218 1.00 70.35 N -ATOM 2313 CA ASP A 314 6.198 -38.649 -13.347 1.00 69.97 C -ATOM 2314 C ASP A 314 5.488 -37.312 -13.204 1.00 68.28 C -ATOM 2315 O ASP A 314 4.482 -37.210 -12.494 1.00 68.72 O -ATOM 2316 CB ASP A 314 6.592 -39.159 -11.961 1.00 71.53 C -ATOM 2317 CG ASP A 314 6.844 -40.650 -11.946 1.00 73.44 C -ATOM 2318 OD1 ASP A 314 6.124 -41.376 -12.670 1.00 73.38 O -ATOM 2319 OD2 ASP A 314 7.750 -41.095 -11.210 1.00 75.41 O -ATOM 0 H ASP A 314 8.201 -38.264 -13.766 1.00 70.35 H new -ATOM 0 HA ASP A 314 5.503 -39.358 -13.821 1.00 69.97 H new -ATOM 0 HB2 ASP A 314 7.497 -38.633 -11.624 1.00 71.53 H new -ATOM 0 HB3 ASP A 314 5.794 -38.917 -11.244 1.00 71.53 H new -ATOM 2320 N VAL A 315 6.002 -36.294 -13.889 1.00 66.22 N -ATOM 2321 CA VAL A 315 5.418 -34.958 -13.815 1.00 63.79 C -ATOM 2322 C VAL A 315 3.894 -34.963 -13.853 1.00 61.99 C -ATOM 2323 O VAL A 315 3.241 -34.656 -12.857 1.00 61.22 O -ATOM 2324 CB VAL A 315 5.936 -34.063 -14.945 1.00 63.76 C -ATOM 2325 CG1 VAL A 315 5.302 -32.690 -14.836 1.00 63.87 C -ATOM 2326 CG2 VAL A 315 7.461 -33.952 -14.865 1.00 62.62 C -ATOM 0 H VAL A 315 6.801 -36.366 -14.486 1.00 66.22 H new -ATOM 0 HA VAL A 315 5.732 -34.557 -12.840 1.00 63.79 H new -ATOM 0 HB VAL A 315 5.666 -34.506 -15.915 1.00 63.76 H new -ATOM 0 HG11 VAL A 315 5.675 -32.048 -15.648 1.00 63.87 H new -ATOM 0 HG12 VAL A 315 4.209 -32.783 -14.915 1.00 63.87 H new -ATOM 0 HG13 VAL A 315 5.562 -32.241 -13.866 1.00 63.87 H new -ATOM 0 HG21 VAL A 315 7.826 -33.308 -15.679 1.00 62.62 H new -ATOM 0 HG22 VAL A 315 7.747 -33.515 -13.897 1.00 62.62 H new -ATOM 0 HG23 VAL A 315 7.908 -34.953 -14.962 1.00 62.62 H new -ATOM 2327 N CYS A 316 3.329 -35.327 -14.995 1.00 60.82 N -ATOM 2328 CA CYS A 316 1.881 -35.352 -15.150 1.00 59.81 C -ATOM 2329 C CYS A 316 1.111 -36.154 -14.101 1.00 60.30 C -ATOM 2330 O CYS A 316 -0.006 -35.779 -13.731 1.00 59.44 O -ATOM 2331 CB CYS A 316 1.524 -35.844 -16.549 1.00 58.71 C -ATOM 2332 SG CYS A 316 2.025 -34.675 -17.852 1.00 59.74 S -ATOM 0 H CYS A 316 3.839 -35.603 -15.810 1.00 60.82 H new -ATOM 0 HA CYS A 316 1.560 -34.312 -14.994 1.00 59.81 H new -ATOM 0 HB2 CYS A 316 2.009 -36.815 -16.727 1.00 58.71 H new -ATOM 0 HB3 CYS A 316 0.438 -36.011 -16.609 1.00 58.71 H new -ATOM 2333 N LYS A 317 1.692 -37.248 -13.616 1.00 60.47 N -ATOM 2334 CA LYS A 317 1.014 -38.060 -12.607 1.00 59.96 C -ATOM 2335 C LYS A 317 0.958 -37.292 -11.296 1.00 59.13 C -ATOM 2336 O LYS A 317 -0.078 -37.244 -10.630 1.00 58.80 O -ATOM 2337 CB LYS A 317 1.744 -39.394 -12.392 1.00 61.07 C -ATOM 0 H LYS A 317 2.593 -37.582 -13.892 1.00 60.47 H new -ATOM 0 HA LYS A 317 -0.005 -38.277 -12.959 1.00 59.96 H new -ATOM 2338 N ASN A 318 2.075 -36.689 -10.917 1.00 59.37 N -ATOM 2339 CA ASN A 318 2.104 -35.920 -9.676 1.00 60.55 C -ATOM 2340 C ASN A 318 1.214 -34.686 -9.785 1.00 59.31 C -ATOM 2341 O ASN A 318 0.543 -34.303 -8.827 1.00 58.46 O -ATOM 2342 CB ASN A 318 3.542 -35.531 -9.344 1.00 62.27 C -ATOM 2343 CG ASN A 318 4.370 -36.729 -8.936 1.00 63.84 C -ATOM 2344 OD1 ASN A 318 4.066 -37.395 -7.943 1.00 65.42 O -ATOM 2345 ND2 ASN A 318 5.411 -37.021 -9.704 1.00 64.65 N -ATOM 0 H ASN A 318 2.937 -36.713 -11.424 1.00 59.37 H new -ATOM 0 HA ASN A 318 1.711 -36.543 -8.859 1.00 60.55 H new -ATOM 0 HB2 ASN A 318 4.002 -35.048 -10.219 1.00 62.27 H new -ATOM 0 HB3 ASN A 318 3.543 -34.791 -8.530 1.00 62.27 H new -ATOM 0 HD21 ASN A 318 5.987 -37.809 -9.487 1.00 64.65 H new -ATOM 0 HD22 ASN A 318 5.620 -36.453 -10.500 1.00 64.65 H new -ATOM 2346 N TYR A 319 1.208 -34.078 -10.966 1.00 58.55 N -ATOM 2347 CA TYR A 319 0.387 -32.912 -11.221 1.00 59.29 C -ATOM 2348 C TYR A 319 -1.075 -33.296 -11.071 1.00 59.73 C -ATOM 2349 O TYR A 319 -1.857 -32.563 -10.466 1.00 60.66 O -ATOM 2350 CB TYR A 319 0.637 -32.397 -12.634 1.00 60.52 C -ATOM 2351 CG TYR A 319 -0.224 -31.220 -13.006 1.00 60.37 C -ATOM 2352 CD1 TYR A 319 -0.225 -30.063 -12.227 1.00 60.79 C -ATOM 2353 CD2 TYR A 319 -1.015 -31.244 -14.154 1.00 59.88 C -ATOM 2354 CE1 TYR A 319 -0.983 -28.961 -12.581 1.00 60.19 C -ATOM 2355 CE2 TYR A 319 -1.782 -30.140 -14.517 1.00 60.81 C -ATOM 2356 CZ TYR A 319 -1.754 -29.003 -13.725 1.00 59.74 C -ATOM 2357 OH TYR A 319 -2.470 -27.896 -14.088 1.00 61.43 O -ATOM 0 H TYR A 319 1.757 -34.374 -11.748 1.00 58.55 H new -ATOM 0 HA TYR A 319 0.642 -32.119 -10.503 1.00 59.29 H new -ATOM 0 HB2 TYR A 319 1.695 -32.112 -12.730 1.00 60.52 H new -ATOM 0 HB3 TYR A 319 0.458 -33.213 -13.350 1.00 60.52 H new -ATOM 0 HD1 TYR A 319 0.388 -30.026 -11.314 1.00 60.79 H new -ATOM 0 HD2 TYR A 319 -1.033 -32.147 -14.781 1.00 59.88 H new -ATOM 0 HE1 TYR A 319 -0.971 -28.057 -11.955 1.00 60.19 H new -ATOM 0 HE2 TYR A 319 -2.404 -30.170 -15.424 1.00 60.81 H new -ATOM 0 HH TYR A 319 -3.382 -28.173 -14.392 1.00 61.43 H new -ATOM 2358 N ALA A 320 -1.432 -34.454 -11.623 1.00 59.28 N -ATOM 2359 CA ALA A 320 -2.800 -34.963 -11.566 1.00 59.86 C -ATOM 2360 C ALA A 320 -3.249 -35.292 -10.143 1.00 60.34 C -ATOM 2361 O ALA A 320 -4.365 -34.957 -9.746 1.00 59.36 O -ATOM 2362 CB ALA A 320 -2.928 -36.205 -12.457 1.00 60.09 C -ATOM 0 H ALA A 320 -0.796 -35.052 -12.111 1.00 59.28 H new -ATOM 0 HA ALA A 320 -3.460 -34.164 -11.934 1.00 59.86 H new -ATOM 0 HB1 ALA A 320 -3.959 -36.585 -12.411 1.00 60.09 H new -ATOM 0 HB2 ALA A 320 -2.682 -35.939 -13.495 1.00 60.09 H new -ATOM 0 HB3 ALA A 320 -2.235 -36.983 -12.104 1.00 60.09 H new -ATOM 2363 N GLU A 321 -2.376 -35.951 -9.386 1.00 61.84 N -ATOM 2364 CA GLU A 321 -2.659 -36.346 -8.007 1.00 63.86 C -ATOM 2365 C GLU A 321 -2.998 -35.172 -7.080 1.00 64.32 C -ATOM 2366 O GLU A 321 -4.016 -35.194 -6.377 1.00 63.86 O -ATOM 2367 CB GLU A 321 -1.459 -37.101 -7.428 1.00 66.65 C -ATOM 2368 CG GLU A 321 -1.187 -38.482 -8.033 1.00 70.66 C -ATOM 2369 CD GLU A 321 -1.822 -39.619 -7.226 1.00 73.52 C -ATOM 2370 OE1 GLU A 321 -1.723 -39.583 -5.973 1.00 75.63 O -ATOM 2371 OE2 GLU A 321 -2.402 -40.553 -7.837 1.00 72.02 O -ATOM 0 H GLU A 321 -1.468 -36.222 -9.705 1.00 61.84 H new -ATOM 0 HA GLU A 321 -3.552 -36.987 -8.053 1.00 63.86 H new -ATOM 0 HB2 GLU A 321 -0.561 -36.480 -7.560 1.00 66.65 H new -ATOM 0 HB3 GLU A 321 -1.612 -37.219 -6.345 1.00 66.65 H new -ATOM 0 HG2 GLU A 321 -1.574 -38.509 -9.062 1.00 70.66 H new -ATOM 0 HG3 GLU A 321 -0.101 -38.643 -8.093 1.00 70.66 H new -ATOM 2372 N ALA A 322 -2.141 -34.156 -7.060 1.00 64.23 N -ATOM 2373 CA ALA A 322 -2.376 -32.994 -6.203 1.00 64.11 C -ATOM 2374 C ALA A 322 -1.890 -31.685 -6.840 1.00 63.44 C -ATOM 2375 O ALA A 322 -0.935 -31.063 -6.363 1.00 63.48 O -ATOM 2376 CB ALA A 322 -1.697 -33.210 -4.854 1.00 64.95 C -ATOM 0 H ALA A 322 -1.305 -34.112 -7.607 1.00 64.23 H new -ATOM 0 HA ALA A 322 -3.463 -32.896 -6.066 1.00 64.11 H new -ATOM 0 HB1 ALA A 322 -1.874 -32.336 -4.210 1.00 64.95 H new -ATOM 0 HB2 ALA A 322 -2.112 -34.109 -4.374 1.00 64.95 H new -ATOM 0 HB3 ALA A 322 -0.615 -33.341 -5.004 1.00 64.95 H new -ATOM 2377 N LYS A 323 -2.563 -31.277 -7.913 1.00 62.02 N -ATOM 2378 CA LYS A 323 -2.225 -30.060 -8.648 1.00 61.12 C -ATOM 2379 C LYS A 323 -1.759 -28.903 -7.768 1.00 59.74 C -ATOM 2380 O LYS A 323 -0.790 -28.218 -8.094 1.00 58.00 O -ATOM 2381 CB LYS A 323 -3.431 -29.615 -9.481 1.00 62.19 C -ATOM 2382 CG LYS A 323 -3.201 -28.369 -10.326 1.00 62.09 C -ATOM 0 H LYS A 323 -3.345 -31.772 -8.291 1.00 62.02 H new -ATOM 0 HA LYS A 323 -1.370 -30.318 -9.290 1.00 61.12 H new -ATOM 0 HB2 LYS A 323 -3.725 -30.441 -10.145 1.00 62.19 H new -ATOM 0 HB3 LYS A 323 -4.278 -29.430 -8.804 1.00 62.19 H new -ATOM 2383 N ASP A 324 -2.446 -28.699 -6.649 1.00 59.48 N -ATOM 2384 CA ASP A 324 -2.129 -27.613 -5.721 1.00 58.07 C -ATOM 2385 C ASP A 324 -0.818 -27.745 -4.979 1.00 55.70 C -ATOM 2386 O ASP A 324 -0.022 -26.806 -4.926 1.00 53.26 O -ATOM 2387 CB ASP A 324 -3.257 -27.475 -4.718 1.00 60.40 C -ATOM 2388 CG ASP A 324 -4.541 -27.071 -5.379 1.00 64.72 C -ATOM 2389 OD1 ASP A 324 -5.564 -27.753 -5.152 1.00 68.46 O -ATOM 2390 OD2 ASP A 324 -4.516 -26.069 -6.135 1.00 64.96 O -ATOM 0 H ASP A 324 -3.219 -29.266 -6.364 1.00 59.48 H new -ATOM 0 HA ASP A 324 -2.015 -26.717 -6.349 1.00 58.07 H new -ATOM 0 HB2 ASP A 324 -3.400 -28.431 -4.192 1.00 60.40 H new -ATOM 0 HB3 ASP A 324 -2.984 -26.727 -3.959 1.00 60.40 H new -ATOM 2391 N VAL A 325 -0.606 -28.908 -4.379 1.00 54.47 N -ATOM 2392 CA VAL A 325 0.618 -29.144 -3.643 1.00 51.87 C -ATOM 2393 C VAL A 325 1.787 -29.142 -4.613 1.00 50.00 C -ATOM 2394 O VAL A 325 2.824 -28.526 -4.359 1.00 50.46 O -ATOM 2395 CB VAL A 325 0.559 -30.487 -2.898 1.00 53.02 C -ATOM 2396 CG1 VAL A 325 1.885 -30.761 -2.207 1.00 52.80 C -ATOM 2397 CG2 VAL A 325 -0.583 -30.457 -1.884 1.00 50.78 C -ATOM 0 H VAL A 325 -1.247 -29.676 -4.389 1.00 54.47 H new -ATOM 0 HA VAL A 325 0.747 -28.345 -2.898 1.00 51.87 H new -ATOM 0 HB VAL A 325 0.374 -31.298 -3.618 1.00 53.02 H new -ATOM 0 HG11 VAL A 325 1.831 -31.724 -1.678 1.00 52.80 H new -ATOM 0 HG12 VAL A 325 2.689 -30.800 -2.957 1.00 52.80 H new -ATOM 0 HG13 VAL A 325 2.096 -29.958 -1.486 1.00 52.80 H new -ATOM 0 HG21 VAL A 325 -0.626 -31.418 -1.351 1.00 50.78 H new -ATOM 0 HG22 VAL A 325 -0.412 -29.645 -1.162 1.00 50.78 H new -ATOM 0 HG23 VAL A 325 -1.535 -30.287 -2.408 1.00 50.78 H new -ATOM 2398 N PHE A 326 1.607 -29.800 -5.749 1.00 47.25 N -ATOM 2399 CA PHE A 326 2.672 -29.869 -6.733 1.00 44.37 C -ATOM 2400 C PHE A 326 3.130 -28.491 -7.218 1.00 43.80 C -ATOM 2401 O PHE A 326 4.326 -28.194 -7.212 1.00 44.58 O -ATOM 2402 CB PHE A 326 2.235 -30.739 -7.911 1.00 42.30 C -ATOM 2403 CG PHE A 326 3.367 -31.161 -8.779 1.00 43.38 C -ATOM 2404 CD1 PHE A 326 3.394 -30.827 -10.128 1.00 43.69 C -ATOM 2405 CD2 PHE A 326 4.443 -31.846 -8.237 1.00 44.11 C -ATOM 2406 CE1 PHE A 326 4.483 -31.167 -10.922 1.00 45.97 C -ATOM 2407 CE2 PHE A 326 5.538 -32.192 -9.027 1.00 45.49 C -ATOM 2408 CZ PHE A 326 5.561 -31.852 -10.366 1.00 44.36 C -ATOM 0 H PHE A 326 0.765 -30.276 -6.003 1.00 47.25 H new -ATOM 0 HA PHE A 326 3.542 -30.326 -6.238 1.00 44.37 H new -ATOM 0 HB2 PHE A 326 1.722 -31.633 -7.528 1.00 42.30 H new -ATOM 0 HB3 PHE A 326 1.504 -30.184 -8.517 1.00 42.30 H new -ATOM 0 HD1 PHE A 326 2.544 -30.288 -10.572 1.00 43.69 H new -ATOM 0 HD2 PHE A 326 4.433 -32.120 -7.172 1.00 44.11 H new -ATOM 0 HE1 PHE A 326 4.494 -30.896 -11.988 1.00 45.97 H new -ATOM 0 HE2 PHE A 326 6.385 -32.736 -8.584 1.00 45.49 H new -ATOM 0 HZ PHE A 326 6.426 -32.121 -10.990 1.00 44.36 H new -ATOM 2409 N LEU A 327 2.190 -27.653 -7.652 1.00 44.07 N -ATOM 2410 CA LEU A 327 2.530 -26.304 -8.114 1.00 42.50 C -ATOM 2411 C LEU A 327 3.074 -25.509 -6.936 1.00 40.36 C -ATOM 2412 O LEU A 327 4.001 -24.729 -7.078 1.00 39.27 O -ATOM 2413 CB LEU A 327 1.301 -25.597 -8.696 1.00 41.78 C -ATOM 2414 CG LEU A 327 0.780 -26.171 -10.014 1.00 42.19 C -ATOM 2415 CD1 LEU A 327 -0.546 -25.511 -10.380 1.00 40.34 C -ATOM 2416 CD2 LEU A 327 1.820 -25.981 -11.094 1.00 40.06 C -ATOM 0 H LEU A 327 1.216 -27.874 -7.693 1.00 44.07 H new -ATOM 0 HA LEU A 327 3.287 -26.375 -8.909 1.00 42.50 H new -ATOM 0 HB2 LEU A 327 0.491 -25.635 -7.953 1.00 41.78 H new -ATOM 0 HB3 LEU A 327 1.547 -24.536 -8.849 1.00 41.78 H new -ATOM 0 HG LEU A 327 0.595 -27.250 -9.907 1.00 42.19 H new -ATOM 0 HD11 LEU A 327 -0.915 -25.929 -11.329 1.00 40.34 H new -ATOM 0 HD12 LEU A 327 -1.283 -25.701 -9.585 1.00 40.34 H new -ATOM 0 HD13 LEU A 327 -0.398 -24.427 -10.490 1.00 40.34 H new -ATOM 0 HD21 LEU A 327 1.445 -26.394 -12.042 1.00 40.06 H new -ATOM 0 HD22 LEU A 327 2.028 -24.908 -11.219 1.00 40.06 H new -ATOM 0 HD23 LEU A 327 2.746 -26.502 -10.808 1.00 40.06 H new -ATOM 2417 N GLY A 328 2.501 -25.712 -5.764 1.00 42.20 N -ATOM 2418 CA GLY A 328 3.003 -25.006 -4.602 1.00 44.62 C -ATOM 2419 C GLY A 328 4.466 -25.375 -4.407 1.00 47.05 C -ATOM 2420 O GLY A 328 5.306 -24.529 -4.079 1.00 47.61 O -ATOM 0 H GLY A 328 1.729 -26.326 -5.597 1.00 42.20 H new -ATOM 0 HA2 GLY A 328 2.898 -23.920 -4.740 1.00 44.62 H new -ATOM 0 HA3 GLY A 328 2.419 -25.275 -3.710 1.00 44.62 H new -ATOM 2421 N MET A 329 4.791 -26.644 -4.633 1.00 47.52 N -ATOM 2422 CA MET A 329 6.165 -27.079 -4.452 1.00 49.66 C -ATOM 2423 C MET A 329 7.087 -26.493 -5.495 1.00 47.81 C -ATOM 2424 O MET A 329 8.256 -26.212 -5.223 1.00 47.47 O -ATOM 2425 CB MET A 329 6.245 -28.597 -4.462 1.00 55.14 C -ATOM 2426 CG MET A 329 5.643 -29.236 -3.217 1.00 61.95 C -ATOM 2427 SD MET A 329 5.953 -31.014 -3.158 1.00 69.94 S -ATOM 2428 CE MET A 329 7.724 -30.990 -2.743 1.00 68.36 C -ATOM 0 H MET A 329 4.152 -27.355 -4.928 1.00 47.52 H new -ATOM 0 HA MET A 329 6.502 -26.708 -3.473 1.00 49.66 H new -ATOM 0 HB2 MET A 329 5.723 -28.980 -5.352 1.00 55.14 H new -ATOM 0 HB3 MET A 329 7.298 -28.902 -4.550 1.00 55.14 H new -ATOM 0 HG2 MET A 329 6.066 -28.760 -2.320 1.00 61.95 H new -ATOM 0 HG3 MET A 329 4.559 -29.052 -3.198 1.00 61.95 H new -ATOM 0 HE1 MET A 329 8.097 -32.022 -2.664 1.00 68.36 H new -ATOM 0 HE2 MET A 329 8.279 -30.460 -3.531 1.00 68.36 H new -ATOM 0 HE3 MET A 329 7.869 -30.473 -1.783 1.00 68.36 H new -ATOM 2429 N PHE A 330 6.557 -26.300 -6.693 1.00 45.80 N -ATOM 2430 CA PHE A 330 7.337 -25.719 -7.769 1.00 43.13 C -ATOM 2431 C PHE A 330 7.731 -24.288 -7.413 1.00 42.45 C -ATOM 2432 O PHE A 330 8.886 -23.874 -7.565 1.00 42.41 O -ATOM 2433 CB PHE A 330 6.509 -25.693 -9.042 1.00 43.80 C -ATOM 2434 CG PHE A 330 7.202 -25.034 -10.189 1.00 45.20 C -ATOM 2435 CD1 PHE A 330 8.151 -25.722 -10.928 1.00 43.42 C -ATOM 2436 CD2 PHE A 330 6.915 -23.715 -10.525 1.00 44.48 C -ATOM 2437 CE1 PHE A 330 8.796 -25.109 -11.980 1.00 45.18 C -ATOM 2438 CE2 PHE A 330 7.557 -23.096 -11.573 1.00 43.40 C -ATOM 2439 CZ PHE A 330 8.499 -23.791 -12.304 1.00 45.77 C -ATOM 0 H PHE A 330 5.615 -26.531 -6.937 1.00 45.80 H new -ATOM 0 HA PHE A 330 8.242 -26.327 -7.919 1.00 43.13 H new -ATOM 0 HB2 PHE A 330 6.251 -26.725 -9.323 1.00 43.80 H new -ATOM 0 HB3 PHE A 330 5.563 -25.167 -8.844 1.00 43.80 H new -ATOM 0 HD1 PHE A 330 8.391 -26.765 -10.673 1.00 43.42 H new -ATOM 0 HD2 PHE A 330 6.164 -23.159 -9.945 1.00 44.48 H new -ATOM 0 HE1 PHE A 330 9.546 -25.663 -12.563 1.00 45.18 H new -ATOM 0 HE2 PHE A 330 7.321 -22.052 -11.827 1.00 43.40 H new -ATOM 0 HZ PHE A 330 9.015 -23.301 -13.143 1.00 45.77 H new -ATOM 2440 N LEU A 331 6.758 -23.535 -6.922 1.00 41.34 N -ATOM 2441 CA LEU A 331 6.985 -22.140 -6.575 1.00 41.22 C -ATOM 2442 C LEU A 331 8.019 -22.001 -5.469 1.00 40.30 C -ATOM 2443 O LEU A 331 8.963 -21.207 -5.580 1.00 40.49 O -ATOM 2444 CB LEU A 331 5.651 -21.506 -6.173 1.00 39.37 C -ATOM 2445 CG LEU A 331 5.565 -19.988 -6.055 1.00 39.74 C -ATOM 2446 CD1 LEU A 331 6.423 -19.291 -7.115 1.00 31.02 C -ATOM 2447 CD2 LEU A 331 4.084 -19.617 -6.160 1.00 39.90 C -ATOM 0 H LEU A 331 5.826 -23.858 -6.759 1.00 41.34 H new -ATOM 0 HA LEU A 331 7.390 -21.612 -7.451 1.00 41.22 H new -ATOM 0 HB2 LEU A 331 4.896 -21.826 -6.906 1.00 39.37 H new -ATOM 0 HB3 LEU A 331 5.359 -21.933 -5.202 1.00 39.37 H new -ATOM 0 HG LEU A 331 5.969 -19.645 -5.091 1.00 39.74 H new -ATOM 0 HD11 LEU A 331 6.336 -18.201 -6.999 1.00 31.02 H new -ATOM 0 HD12 LEU A 331 7.474 -19.590 -6.991 1.00 31.02 H new -ATOM 0 HD13 LEU A 331 6.076 -19.581 -8.118 1.00 31.02 H new -ATOM 0 HD21 LEU A 331 3.972 -18.526 -6.080 1.00 39.90 H new -ATOM 0 HD22 LEU A 331 3.689 -19.955 -7.129 1.00 39.90 H new -ATOM 0 HD23 LEU A 331 3.525 -20.103 -5.347 1.00 39.90 H new -ATOM 2448 N TYR A 332 7.838 -22.779 -4.409 1.00 40.90 N -ATOM 2449 CA TYR A 332 8.761 -22.784 -3.280 1.00 41.07 C -ATOM 2450 C TYR A 332 10.191 -23.077 -3.754 1.00 41.65 C -ATOM 2451 O TYR A 332 11.127 -22.328 -3.429 1.00 41.26 O -ATOM 2452 CB TYR A 332 8.286 -23.829 -2.265 1.00 43.57 C -ATOM 2453 CG TYR A 332 9.356 -24.394 -1.345 1.00 48.55 C -ATOM 2454 CD1 TYR A 332 9.675 -23.769 -0.135 1.00 47.86 C -ATOM 2455 CD2 TYR A 332 10.029 -25.582 -1.679 1.00 47.74 C -ATOM 2456 CE1 TYR A 332 10.635 -24.321 0.731 1.00 51.85 C -ATOM 2457 CE2 TYR A 332 10.988 -26.132 -0.833 1.00 50.03 C -ATOM 2458 CZ TYR A 332 11.286 -25.503 0.369 1.00 51.87 C -ATOM 2459 OH TYR A 332 12.228 -26.055 1.203 1.00 52.24 O -ATOM 0 H TYR A 332 7.067 -23.408 -4.309 1.00 40.90 H new -ATOM 0 HA TYR A 332 8.774 -21.794 -2.801 1.00 41.07 H new -ATOM 0 HB2 TYR A 332 7.498 -23.378 -1.645 1.00 43.57 H new -ATOM 0 HB3 TYR A 332 7.825 -24.663 -2.815 1.00 43.57 H new -ATOM 0 HD1 TYR A 332 9.168 -22.833 0.143 1.00 47.86 H new -ATOM 0 HD2 TYR A 332 9.793 -26.087 -2.627 1.00 47.74 H new -ATOM 0 HE1 TYR A 332 10.871 -23.827 1.685 1.00 51.85 H new -ATOM 0 HE2 TYR A 332 11.507 -27.060 -1.115 1.00 50.03 H new -ATOM 0 HH TYR A 332 12.354 -25.466 2.001 1.00 52.24 H new -ATOM 2460 N GLU A 333 10.355 -24.138 -4.550 1.00 40.86 N -ATOM 2461 CA GLU A 333 11.674 -24.527 -5.058 1.00 41.23 C -ATOM 2462 C GLU A 333 12.308 -23.475 -5.942 1.00 42.13 C -ATOM 2463 O GLU A 333 13.521 -23.235 -5.888 1.00 43.00 O -ATOM 2464 CB GLU A 333 11.601 -25.824 -5.883 1.00 42.09 C -ATOM 2465 CG GLU A 333 11.494 -27.143 -5.110 1.00 43.93 C -ATOM 2466 CD GLU A 333 12.611 -27.351 -4.097 1.00 46.62 C -ATOM 2467 OE1 GLU A 333 13.704 -26.744 -4.233 1.00 47.56 O -ATOM 2468 OE2 GLU A 333 12.389 -28.142 -3.161 1.00 47.96 O -ATOM 0 H GLU A 333 9.607 -24.730 -4.850 1.00 40.86 H new -ATOM 0 HA GLU A 333 12.289 -24.664 -4.157 1.00 41.23 H new -ATOM 0 HB2 GLU A 333 10.733 -25.752 -6.555 1.00 42.09 H new -ATOM 0 HB3 GLU A 333 12.497 -25.874 -6.519 1.00 42.09 H new -ATOM 0 HG2 GLU A 333 10.527 -27.174 -4.587 1.00 43.93 H new -ATOM 0 HG3 GLU A 333 11.500 -27.978 -5.826 1.00 43.93 H new -ATOM 2469 N TYR A 334 11.495 -22.865 -6.793 1.00 42.00 N -ATOM 2470 CA TYR A 334 12.017 -21.859 -7.710 1.00 40.45 C -ATOM 2471 C TYR A 334 12.290 -20.558 -6.974 1.00 38.73 C -ATOM 2472 O TYR A 334 13.296 -19.906 -7.214 1.00 37.94 O -ATOM 2473 CB TYR A 334 11.026 -21.623 -8.846 1.00 40.61 C -ATOM 2474 CG TYR A 334 11.692 -21.265 -10.146 1.00 42.74 C -ATOM 2475 CD1 TYR A 334 12.268 -20.019 -10.335 1.00 43.26 C -ATOM 2476 CD2 TYR A 334 11.765 -22.187 -11.184 1.00 45.43 C -ATOM 2477 CE1 TYR A 334 12.906 -19.696 -11.529 1.00 45.09 C -ATOM 2478 CE2 TYR A 334 12.402 -21.875 -12.386 1.00 47.38 C -ATOM 2479 CZ TYR A 334 12.967 -20.630 -12.550 1.00 47.11 C -ATOM 2480 OH TYR A 334 13.592 -20.315 -13.737 1.00 50.52 O -ATOM 0 H TYR A 334 10.513 -23.039 -6.867 1.00 42.00 H new -ATOM 0 HA TYR A 334 12.964 -22.226 -8.132 1.00 40.45 H new -ATOM 0 HB2 TYR A 334 10.419 -22.529 -8.989 1.00 40.61 H new -ATOM 0 HB3 TYR A 334 10.336 -20.816 -8.560 1.00 40.61 H new -ATOM 0 HD1 TYR A 334 12.220 -19.273 -9.528 1.00 43.26 H new -ATOM 0 HD2 TYR A 334 11.312 -23.181 -11.055 1.00 45.43 H new -ATOM 0 HE1 TYR A 334 13.360 -18.703 -11.661 1.00 45.09 H new -ATOM 0 HE2 TYR A 334 12.452 -22.618 -13.196 1.00 47.38 H new -ATOM 0 HH TYR A 334 13.545 -21.098 -14.357 1.00 50.52 H new -ATOM 2481 N ALA A 335 11.388 -20.200 -6.067 1.00 38.33 N -ATOM 2482 CA ALA A 335 11.521 -18.969 -5.293 1.00 40.47 C -ATOM 2483 C ALA A 335 12.712 -18.982 -4.350 1.00 40.71 C -ATOM 2484 O ALA A 335 13.478 -18.022 -4.298 1.00 39.79 O -ATOM 2485 CB ALA A 335 10.224 -18.704 -4.483 1.00 38.81 C -ATOM 0 H ALA A 335 10.571 -20.735 -5.853 1.00 38.33 H new -ATOM 0 HA ALA A 335 11.690 -18.161 -6.020 1.00 40.47 H new -ATOM 0 HB1 ALA A 335 10.336 -17.775 -3.904 1.00 38.81 H new -ATOM 0 HB2 ALA A 335 9.374 -18.605 -5.174 1.00 38.81 H new -ATOM 0 HB3 ALA A 335 10.042 -19.544 -3.796 1.00 38.81 H new -ATOM 2486 N ARG A 336 12.858 -20.067 -3.595 1.00 43.64 N -ATOM 2487 CA ARG A 336 13.945 -20.169 -2.629 1.00 47.24 C -ATOM 2488 C ARG A 336 15.305 -19.935 -3.259 1.00 47.24 C -ATOM 2489 O ARG A 336 16.186 -19.355 -2.642 1.00 49.16 O -ATOM 2490 CB ARG A 336 13.927 -21.537 -1.948 1.00 50.48 C -ATOM 2491 CG ARG A 336 14.547 -22.640 -2.785 1.00 54.01 C -ATOM 2492 CD ARG A 336 14.107 -24.020 -2.314 1.00 56.73 C -ATOM 2493 NE ARG A 336 14.400 -24.290 -0.904 1.00 57.83 N -ATOM 2494 CZ ARG A 336 14.739 -25.493 -0.446 1.00 57.73 C -ATOM 2495 NH1 ARG A 336 14.829 -26.513 -1.290 1.00 57.72 N -ATOM 2496 NH2 ARG A 336 14.977 -25.686 0.842 1.00 55.63 N -ATOM 0 H ARG A 336 12.255 -20.864 -3.632 1.00 43.64 H new -ATOM 0 HA ARG A 336 13.781 -19.377 -1.883 1.00 47.24 H new -ATOM 0 HB2 ARG A 336 14.465 -21.468 -0.991 1.00 50.48 H new -ATOM 0 HB3 ARG A 336 12.887 -21.807 -1.713 1.00 50.48 H new -ATOM 0 HG2 ARG A 336 14.264 -22.504 -3.839 1.00 54.01 H new -ATOM 0 HG3 ARG A 336 15.643 -22.567 -2.735 1.00 54.01 H new -ATOM 0 HD2 ARG A 336 13.025 -24.125 -2.479 1.00 56.73 H new -ATOM 0 HD3 ARG A 336 14.602 -24.783 -2.933 1.00 56.73 H new -ATOM 0 HE ARG A 336 14.342 -23.533 -0.253 1.00 57.83 H new -ATOM 0 HH11 ARG A 336 14.643 -26.375 -2.263 1.00 57.72 H new -ATOM 0 HH12 ARG A 336 15.083 -27.420 -0.953 1.00 57.72 H new -ATOM 0 HH21 ARG A 336 14.903 -24.923 1.484 1.00 55.63 H new -ATOM 0 HH22 ARG A 336 15.231 -26.595 1.173 1.00 55.63 H new -ATOM 2497 N ARG A 337 15.492 -20.353 -4.497 1.00 48.59 N -ATOM 2498 CA ARG A 337 16.803 -20.141 -5.090 1.00 50.32 C -ATOM 2499 C ARG A 337 16.892 -18.921 -6.010 1.00 50.55 C -ATOM 2500 O ARG A 337 17.853 -18.770 -6.775 1.00 49.98 O -ATOM 2501 CB ARG A 337 17.259 -21.413 -5.814 1.00 51.99 C -ATOM 2502 CG ARG A 337 16.450 -21.803 -7.029 1.00 54.48 C -ATOM 2503 CD ARG A 337 16.740 -23.254 -7.402 1.00 55.59 C -ATOM 2504 NE ARG A 337 16.257 -24.151 -6.359 1.00 57.07 N -ATOM 2505 CZ ARG A 337 16.403 -25.466 -6.376 1.00 54.16 C -ATOM 2506 NH1 ARG A 337 17.028 -26.040 -7.384 1.00 57.43 N -ATOM 2507 NH2 ARG A 337 15.906 -26.202 -5.396 1.00 54.38 N -ATOM 0 H ARG A 337 14.812 -20.806 -5.074 1.00 48.59 H new -ATOM 0 HA ARG A 337 17.486 -19.918 -4.257 1.00 50.32 H new -ATOM 0 HB2 ARG A 337 18.307 -21.282 -6.121 1.00 51.99 H new -ATOM 0 HB3 ARG A 337 17.236 -22.248 -5.098 1.00 51.99 H new -ATOM 0 HG2 ARG A 337 15.377 -21.675 -6.823 1.00 54.48 H new -ATOM 0 HG3 ARG A 337 16.696 -21.142 -7.873 1.00 54.48 H new -ATOM 0 HD2 ARG A 337 16.255 -23.498 -8.359 1.00 55.59 H new -ATOM 0 HD3 ARG A 337 17.822 -23.394 -7.544 1.00 55.59 H new -ATOM 0 HE ARG A 337 15.783 -23.745 -5.578 1.00 57.07 H new -ATOM 0 HH11 ARG A 337 17.389 -25.482 -8.131 1.00 57.43 H new -ATOM 0 HH12 ARG A 337 17.141 -27.033 -7.402 1.00 57.43 H new -ATOM 0 HH21 ARG A 337 15.419 -25.765 -4.640 1.00 54.38 H new -ATOM 0 HH22 ARG A 337 16.018 -27.196 -5.411 1.00 54.38 H new -ATOM 2508 N HIS A 338 15.901 -18.040 -5.919 1.00 49.76 N -ATOM 2509 CA HIS A 338 15.894 -16.835 -6.741 1.00 50.43 C -ATOM 2510 C HIS A 338 15.460 -15.588 -5.989 1.00 51.37 C -ATOM 2511 O HIS A 338 14.436 -14.962 -6.309 1.00 50.60 O -ATOM 2512 CB HIS A 338 15.011 -17.031 -7.969 1.00 50.06 C -ATOM 2513 CG HIS A 338 15.700 -17.740 -9.085 1.00 50.01 C -ATOM 2514 ND1 HIS A 338 16.688 -17.146 -9.840 1.00 50.10 N -ATOM 2515 CD2 HIS A 338 15.562 -18.999 -9.564 1.00 50.56 C -ATOM 2516 CE1 HIS A 338 17.128 -18.007 -10.741 1.00 48.33 C -ATOM 2517 NE2 HIS A 338 16.460 -19.138 -10.595 1.00 51.03 N -ATOM 0 H HIS A 338 15.117 -18.133 -5.305 1.00 49.76 H new -ATOM 0 HA HIS A 338 16.938 -16.672 -7.048 1.00 50.43 H new -ATOM 0 HB2 HIS A 338 14.115 -17.600 -7.680 1.00 50.06 H new -ATOM 0 HB3 HIS A 338 14.667 -16.049 -8.325 1.00 50.06 H new -ATOM 0 HD1 HIS A 338 17.020 -16.210 -9.724 1.00 50.10 H new -ATOM 0 HD2 HIS A 338 14.863 -19.765 -9.197 1.00 50.56 H new -ATOM 0 HE1 HIS A 338 17.915 -17.815 -11.485 1.00 48.33 H new -ATOM 2518 N PRO A 339 16.234 -15.210 -4.965 1.00 50.90 N -ATOM 2519 CA PRO A 339 15.870 -14.016 -4.213 1.00 50.30 C -ATOM 2520 C PRO A 339 16.132 -12.809 -5.109 1.00 49.42 C -ATOM 2521 O PRO A 339 15.850 -11.672 -4.736 1.00 50.54 O -ATOM 2522 CB PRO A 339 16.795 -14.088 -2.994 1.00 49.75 C -ATOM 2523 CG PRO A 339 18.023 -14.742 -3.559 1.00 49.38 C -ATOM 2524 CD PRO A 339 17.442 -15.845 -4.404 1.00 51.56 C -ATOM 0 HA PRO A 339 14.819 -13.939 -3.898 1.00 50.30 H new -ATOM 0 HB2 PRO A 339 17.013 -13.090 -2.585 1.00 49.75 H new -ATOM 0 HB3 PRO A 339 16.354 -14.680 -2.179 1.00 49.75 H new -ATOM 0 HG2 PRO A 339 18.623 -14.040 -4.157 1.00 49.38 H new -ATOM 0 HG3 PRO A 339 18.680 -15.134 -2.768 1.00 49.38 H new -ATOM 0 HD2 PRO A 339 18.139 -16.169 -5.191 1.00 51.56 H new -ATOM 0 HD3 PRO A 339 17.197 -16.735 -3.805 1.00 51.56 H new -ATOM 2525 N ASP A 340 16.660 -13.072 -6.303 1.00 47.73 N -ATOM 2526 CA ASP A 340 16.965 -12.007 -7.258 1.00 47.13 C -ATOM 2527 C ASP A 340 15.790 -11.720 -8.182 1.00 45.00 C -ATOM 2528 O ASP A 340 15.811 -10.751 -8.937 1.00 46.28 O -ATOM 2529 CB ASP A 340 18.220 -12.355 -8.078 1.00 47.23 C -ATOM 2530 CG ASP A 340 18.056 -13.624 -8.905 1.00 48.60 C -ATOM 2531 OD1 ASP A 340 17.344 -14.556 -8.475 1.00 48.56 O -ATOM 2532 OD2 ASP A 340 18.662 -13.696 -9.990 1.00 50.86 O -ATOM 0 H ASP A 340 16.881 -13.992 -6.626 1.00 47.73 H new -ATOM 0 HA ASP A 340 17.162 -11.094 -6.677 1.00 47.13 H new -ATOM 0 HB2 ASP A 340 18.458 -11.516 -8.748 1.00 47.23 H new -ATOM 0 HB3 ASP A 340 19.075 -12.476 -7.397 1.00 47.23 H new -ATOM 2533 N TYR A 341 14.769 -12.566 -8.121 1.00 42.56 N -ATOM 2534 CA TYR A 341 13.574 -12.371 -8.927 1.00 41.07 C -ATOM 2535 C TYR A 341 12.508 -11.683 -8.058 1.00 41.23 C -ATOM 2536 O TYR A 341 12.504 -11.810 -6.820 1.00 39.75 O -ATOM 2537 CB TYR A 341 13.013 -13.715 -9.428 1.00 40.72 C -ATOM 2538 CG TYR A 341 13.772 -14.366 -10.570 1.00 38.14 C -ATOM 2539 CD1 TYR A 341 14.973 -13.832 -11.037 1.00 38.38 C -ATOM 2540 CD2 TYR A 341 13.303 -15.539 -11.163 1.00 38.79 C -ATOM 2541 CE1 TYR A 341 15.692 -14.447 -12.062 1.00 37.76 C -ATOM 2542 CE2 TYR A 341 14.030 -16.174 -12.204 1.00 37.97 C -ATOM 2543 CZ TYR A 341 15.221 -15.615 -12.640 1.00 38.51 C -ATOM 2544 OH TYR A 341 15.955 -16.207 -13.651 1.00 40.23 O -ATOM 0 H TYR A 341 14.746 -13.375 -7.534 1.00 42.56 H new -ATOM 0 HA TYR A 341 13.834 -11.755 -9.801 1.00 41.07 H new -ATOM 0 HB2 TYR A 341 12.988 -14.418 -8.582 1.00 40.72 H new -ATOM 0 HB3 TYR A 341 11.972 -13.559 -9.747 1.00 40.72 H new -ATOM 0 HD1 TYR A 341 15.361 -12.906 -10.587 1.00 38.38 H new -ATOM 0 HD2 TYR A 341 12.355 -15.978 -10.818 1.00 38.79 H new -ATOM 0 HE1 TYR A 341 16.636 -14.003 -12.412 1.00 37.76 H new -ATOM 0 HE2 TYR A 341 13.652 -17.101 -12.660 1.00 37.97 H new -ATOM 0 HH TYR A 341 15.488 -17.035 -13.961 1.00 40.23 H new -ATOM 2545 N SER A 342 11.613 -10.945 -8.706 1.00 38.21 N -ATOM 2546 CA SER A 342 10.540 -10.281 -7.991 1.00 36.89 C -ATOM 2547 C SER A 342 9.461 -11.336 -7.752 1.00 34.81 C -ATOM 2548 O SER A 342 9.376 -12.317 -8.503 1.00 35.19 O -ATOM 2549 CB SER A 342 9.974 -9.118 -8.830 1.00 35.83 C -ATOM 2550 OG SER A 342 9.209 -9.575 -9.939 1.00 35.98 O -ATOM 0 H SER A 342 11.612 -10.798 -9.695 1.00 38.21 H new -ATOM 0 HA SER A 342 10.899 -9.856 -7.042 1.00 36.89 H new -ATOM 0 HB2 SER A 342 9.345 -8.480 -8.191 1.00 35.83 H new -ATOM 0 HB3 SER A 342 10.803 -8.493 -9.192 1.00 35.83 H new -ATOM 0 HG SER A 342 9.174 -8.860 -10.637 1.00 35.98 H new -ATOM 2551 N VAL A 343 8.667 -11.155 -6.701 1.00 32.02 N -ATOM 2552 CA VAL A 343 7.568 -12.064 -6.400 1.00 31.40 C -ATOM 2553 C VAL A 343 6.589 -12.225 -7.596 1.00 33.53 C -ATOM 2554 O VAL A 343 6.136 -13.357 -7.898 1.00 34.78 O -ATOM 2555 CB VAL A 343 6.770 -11.562 -5.186 1.00 32.95 C -ATOM 2556 CG1 VAL A 343 5.659 -12.531 -4.841 1.00 34.03 C -ATOM 2557 CG2 VAL A 343 7.699 -11.374 -4.003 1.00 34.19 C -ATOM 0 H VAL A 343 8.764 -10.398 -6.054 1.00 32.02 H new -ATOM 0 HA VAL A 343 8.024 -13.041 -6.185 1.00 31.40 H new -ATOM 0 HB VAL A 343 6.312 -10.594 -5.437 1.00 32.95 H new -ATOM 0 HG11 VAL A 343 5.101 -12.155 -3.971 1.00 34.03 H new -ATOM 0 HG12 VAL A 343 4.978 -12.629 -5.699 1.00 34.03 H new -ATOM 0 HG13 VAL A 343 6.090 -13.514 -4.602 1.00 34.03 H new -ATOM 0 HG21 VAL A 343 7.123 -11.015 -3.137 1.00 34.19 H new -ATOM 0 HG22 VAL A 343 8.175 -12.334 -3.754 1.00 34.19 H new -ATOM 0 HG23 VAL A 343 8.474 -10.637 -4.258 1.00 34.19 H new -ATOM 2558 N VAL A 344 6.248 -11.124 -8.274 1.00 29.45 N -ATOM 2559 CA VAL A 344 5.327 -11.224 -9.420 1.00 30.69 C -ATOM 2560 C VAL A 344 5.929 -12.003 -10.593 1.00 28.89 C -ATOM 2561 O VAL A 344 5.211 -12.694 -11.298 1.00 28.62 O -ATOM 2562 CB VAL A 344 4.814 -9.815 -9.959 1.00 29.39 C -ATOM 2563 CG1 VAL A 344 3.638 -9.328 -9.104 1.00 32.27 C -ATOM 2564 CG2 VAL A 344 5.929 -8.778 -9.951 1.00 25.43 C -ATOM 0 H VAL A 344 6.573 -10.201 -8.067 1.00 29.45 H new -ATOM 0 HA VAL A 344 4.464 -11.774 -9.015 1.00 30.69 H new -ATOM 0 HB VAL A 344 4.482 -9.947 -10.999 1.00 29.39 H new -ATOM 0 HG11 VAL A 344 3.288 -8.355 -9.481 1.00 32.27 H new -ATOM 0 HG12 VAL A 344 2.817 -10.058 -9.158 1.00 32.27 H new -ATOM 0 HG13 VAL A 344 3.964 -9.220 -8.059 1.00 32.27 H new -ATOM 0 HG21 VAL A 344 5.542 -7.820 -10.328 1.00 25.43 H new -ATOM 0 HG22 VAL A 344 6.299 -8.645 -8.924 1.00 25.43 H new -ATOM 0 HG23 VAL A 344 6.752 -9.119 -10.596 1.00 25.43 H new -ATOM 2565 N LEU A 345 7.233 -11.899 -10.806 1.00 28.75 N -ATOM 2566 CA LEU A 345 7.839 -12.659 -11.880 1.00 31.43 C -ATOM 2567 C LEU A 345 7.735 -14.170 -11.537 1.00 33.63 C -ATOM 2568 O LEU A 345 7.345 -14.992 -12.368 1.00 35.59 O -ATOM 2569 CB LEU A 345 9.300 -12.235 -12.085 1.00 28.86 C -ATOM 2570 CG LEU A 345 10.073 -13.179 -13.031 1.00 32.28 C -ATOM 2571 CD1 LEU A 345 9.523 -13.093 -14.453 1.00 30.21 C -ATOM 2572 CD2 LEU A 345 11.551 -12.839 -12.993 1.00 28.05 C -ATOM 0 H LEU A 345 7.859 -11.326 -10.277 1.00 28.75 H new -ATOM 0 HA LEU A 345 7.308 -12.463 -12.823 1.00 31.43 H new -ATOM 0 HB2 LEU A 345 9.326 -11.214 -12.493 1.00 28.86 H new -ATOM 0 HB3 LEU A 345 9.808 -12.205 -11.110 1.00 28.86 H new -ATOM 0 HG LEU A 345 9.941 -14.216 -12.690 1.00 32.28 H new -ATOM 0 HD11 LEU A 345 10.088 -13.773 -15.107 1.00 30.21 H new -ATOM 0 HD12 LEU A 345 8.462 -13.382 -14.454 1.00 30.21 H new -ATOM 0 HD13 LEU A 345 9.622 -12.062 -14.823 1.00 30.21 H new -ATOM 0 HD21 LEU A 345 12.100 -13.512 -13.667 1.00 28.05 H new -ATOM 0 HD22 LEU A 345 11.697 -11.798 -13.317 1.00 28.05 H new -ATOM 0 HD23 LEU A 345 11.929 -12.960 -11.967 1.00 28.05 H new -ATOM 2573 N LEU A 346 8.060 -14.539 -10.306 1.00 35.35 N -ATOM 2574 CA LEU A 346 7.951 -15.942 -9.916 1.00 35.11 C -ATOM 2575 C LEU A 346 6.522 -16.430 -10.130 1.00 35.00 C -ATOM 2576 O LEU A 346 6.306 -17.549 -10.594 1.00 35.82 O -ATOM 2577 CB LEU A 346 8.344 -16.105 -8.453 1.00 35.11 C -ATOM 2578 CG LEU A 346 9.844 -15.941 -8.219 1.00 35.44 C -ATOM 2579 CD1 LEU A 346 10.070 -15.521 -6.780 1.00 35.83 C -ATOM 2580 CD2 LEU A 346 10.577 -17.268 -8.559 1.00 36.68 C -ATOM 0 H LEU A 346 8.386 -13.921 -9.591 1.00 35.35 H new -ATOM 0 HA LEU A 346 8.631 -16.543 -10.538 1.00 35.11 H new -ATOM 0 HB2 LEU A 346 7.801 -15.364 -7.848 1.00 35.11 H new -ATOM 0 HB3 LEU A 346 8.030 -17.099 -8.103 1.00 35.11 H new -ATOM 0 HG LEU A 346 10.256 -15.161 -8.877 1.00 35.44 H new -ATOM 0 HD11 LEU A 346 11.148 -15.399 -6.598 1.00 35.83 H new -ATOM 0 HD12 LEU A 346 9.557 -14.567 -6.591 1.00 35.83 H new -ATOM 0 HD13 LEU A 346 9.670 -16.292 -6.105 1.00 35.83 H new -ATOM 0 HD21 LEU A 346 11.657 -17.145 -8.389 1.00 36.68 H new -ATOM 0 HD22 LEU A 346 10.194 -18.074 -7.916 1.00 36.68 H new -ATOM 0 HD23 LEU A 346 10.399 -17.526 -9.614 1.00 36.68 H new -ATOM 2581 N LEU A 347 5.534 -15.600 -9.797 1.00 33.27 N -ATOM 2582 CA LEU A 347 4.152 -16.009 -10.001 1.00 31.43 C -ATOM 2583 C LEU A 347 3.813 -16.134 -11.484 1.00 32.04 C -ATOM 2584 O LEU A 347 2.965 -16.925 -11.861 1.00 33.81 O -ATOM 2585 CB LEU A 347 3.197 -15.029 -9.337 1.00 34.20 C -ATOM 2586 CG LEU A 347 3.382 -14.979 -7.823 1.00 37.27 C -ATOM 2587 CD1 LEU A 347 2.459 -13.927 -7.232 1.00 32.09 C -ATOM 2588 CD2 LEU A 347 3.119 -16.375 -7.244 1.00 32.48 C -ATOM 0 H LEU A 347 5.658 -14.688 -9.405 1.00 33.27 H new -ATOM 0 HA LEU A 347 4.035 -17.000 -9.537 1.00 31.43 H new -ATOM 0 HB2 LEU A 347 3.354 -14.025 -9.757 1.00 34.20 H new -ATOM 0 HB3 LEU A 347 2.161 -15.316 -9.569 1.00 34.20 H new -ATOM 0 HG LEU A 347 4.412 -14.693 -7.565 1.00 37.27 H new -ATOM 0 HD11 LEU A 347 2.593 -13.892 -6.141 1.00 32.09 H new -ATOM 0 HD12 LEU A 347 2.700 -12.944 -7.662 1.00 32.09 H new -ATOM 0 HD13 LEU A 347 1.415 -14.183 -7.464 1.00 32.09 H new -ATOM 0 HD21 LEU A 347 3.250 -16.350 -6.152 1.00 32.48 H new -ATOM 0 HD22 LEU A 347 2.091 -16.684 -7.483 1.00 32.48 H new -ATOM 0 HD23 LEU A 347 3.828 -17.093 -7.681 1.00 32.48 H new -ATOM 2589 N ARG A 348 4.471 -15.360 -12.332 1.00 32.56 N -ATOM 2590 CA ARG A 348 4.201 -15.453 -13.760 1.00 35.29 C -ATOM 2591 C ARG A 348 4.803 -16.757 -14.263 1.00 36.38 C -ATOM 2592 O ARG A 348 4.209 -17.442 -15.095 1.00 36.29 O -ATOM 2593 CB ARG A 348 4.813 -14.257 -14.514 1.00 33.66 C -ATOM 2594 CG ARG A 348 3.976 -12.975 -14.410 1.00 32.90 C -ATOM 2595 CD ARG A 348 4.619 -11.814 -15.180 1.00 34.64 C -ATOM 2596 NE ARG A 348 4.565 -10.581 -14.400 1.00 33.08 N -ATOM 2597 CZ ARG A 348 5.612 -9.807 -14.165 1.00 34.14 C -ATOM 2598 NH1 ARG A 348 6.806 -10.125 -14.652 1.00 33.23 N -ATOM 2599 NH2 ARG A 348 5.469 -8.722 -13.413 1.00 39.12 N -ATOM 0 H ARG A 348 5.166 -14.689 -12.072 1.00 32.56 H new -ATOM 0 HA ARG A 348 3.116 -15.434 -13.938 1.00 35.29 H new -ATOM 0 HB2 ARG A 348 5.820 -14.061 -14.118 1.00 33.66 H new -ATOM 0 HB3 ARG A 348 4.930 -14.524 -15.575 1.00 33.66 H new -ATOM 0 HG2 ARG A 348 2.966 -13.163 -14.804 1.00 32.90 H new -ATOM 0 HG3 ARG A 348 3.862 -12.696 -13.352 1.00 32.90 H new -ATOM 0 HD2 ARG A 348 5.665 -12.059 -15.416 1.00 34.64 H new -ATOM 0 HD3 ARG A 348 4.098 -11.670 -16.138 1.00 34.64 H new -ATOM 0 HE ARG A 348 3.682 -10.304 -14.020 1.00 33.08 H new -ATOM 0 HH11 ARG A 348 6.918 -10.954 -15.200 1.00 33.23 H new -ATOM 0 HH12 ARG A 348 7.593 -9.536 -14.471 1.00 33.23 H new -ATOM 0 HH21 ARG A 348 4.574 -8.495 -13.028 1.00 39.12 H new -ATOM 0 HH22 ARG A 348 6.256 -8.132 -13.231 1.00 39.12 H new -ATOM 2600 N LEU A 349 5.990 -17.091 -13.752 1.00 36.77 N -ATOM 2601 CA LEU A 349 6.660 -18.321 -14.140 1.00 36.86 C -ATOM 2602 C LEU A 349 5.769 -19.510 -13.744 1.00 37.48 C -ATOM 2603 O LEU A 349 5.470 -20.393 -14.568 1.00 36.79 O -ATOM 2604 CB LEU A 349 8.023 -18.408 -13.449 1.00 35.66 C -ATOM 2605 CG LEU A 349 9.020 -17.302 -13.819 1.00 36.30 C -ATOM 2606 CD1 LEU A 349 10.342 -17.544 -13.106 1.00 35.71 C -ATOM 2607 CD2 LEU A 349 9.227 -17.257 -15.333 1.00 35.35 C -ATOM 0 H LEU A 349 6.490 -16.537 -13.086 1.00 36.77 H new -ATOM 0 HA LEU A 349 6.827 -18.339 -15.227 1.00 36.86 H new -ATOM 0 HB2 LEU A 349 7.865 -18.387 -12.361 1.00 35.66 H new -ATOM 0 HB3 LEU A 349 8.475 -19.381 -13.689 1.00 35.66 H new -ATOM 0 HG LEU A 349 8.615 -16.331 -13.499 1.00 36.30 H new -ATOM 0 HD11 LEU A 349 11.054 -16.750 -13.373 1.00 35.71 H new -ATOM 0 HD12 LEU A 349 10.179 -17.539 -12.018 1.00 35.71 H new -ATOM 0 HD13 LEU A 349 10.750 -18.519 -13.410 1.00 35.71 H new -ATOM 0 HD21 LEU A 349 9.943 -16.460 -15.582 1.00 35.35 H new -ATOM 0 HD22 LEU A 349 9.620 -18.224 -15.679 1.00 35.35 H new -ATOM 0 HD23 LEU A 349 8.266 -17.054 -15.829 1.00 35.35 H new -ATOM 2608 N ALA A 350 5.320 -19.509 -12.493 1.00 36.13 N -ATOM 2609 CA ALA A 350 4.463 -20.575 -11.994 1.00 37.33 C -ATOM 2610 C ALA A 350 3.206 -20.685 -12.828 1.00 38.07 C -ATOM 2611 O ALA A 350 2.681 -21.769 -13.047 1.00 40.60 O -ATOM 2612 CB ALA A 350 4.091 -20.315 -10.541 1.00 33.88 C -ATOM 0 H ALA A 350 5.531 -18.798 -11.822 1.00 36.13 H new -ATOM 0 HA ALA A 350 5.018 -21.522 -12.063 1.00 37.33 H new -ATOM 0 HB1 ALA A 350 3.444 -21.127 -10.177 1.00 33.88 H new -ATOM 0 HB2 ALA A 350 5.005 -20.273 -9.930 1.00 33.88 H new -ATOM 0 HB3 ALA A 350 3.555 -19.357 -10.465 1.00 33.88 H new -ATOM 2613 N LYS A 351 2.701 -19.556 -13.292 1.00 39.92 N -ATOM 2614 CA LYS A 351 1.496 -19.588 -14.094 1.00 40.39 C -ATOM 2615 C LYS A 351 1.818 -20.186 -15.465 1.00 39.52 C -ATOM 2616 O LYS A 351 1.016 -20.923 -16.046 1.00 38.10 O -ATOM 2617 CB LYS A 351 0.928 -18.167 -14.232 1.00 43.36 C -ATOM 2618 CG LYS A 351 -0.429 -18.103 -14.908 1.00 47.20 C -ATOM 2619 CD LYS A 351 -1.467 -18.907 -14.132 1.00 50.25 C -ATOM 2620 CE LYS A 351 -2.766 -19.023 -14.924 1.00 53.77 C -ATOM 2621 NZ LYS A 351 -3.699 -20.023 -14.322 1.00 57.20 N -ATOM 0 H LYS A 351 3.088 -18.647 -13.135 1.00 39.92 H new -ATOM 0 HA LYS A 351 0.736 -20.216 -13.606 1.00 40.39 H new -ATOM 0 HB2 LYS A 351 0.848 -17.717 -13.231 1.00 43.36 H new -ATOM 0 HB3 LYS A 351 1.640 -17.554 -14.804 1.00 43.36 H new -ATOM 0 HG2 LYS A 351 -0.755 -17.055 -14.986 1.00 47.20 H new -ATOM 0 HG3 LYS A 351 -0.350 -18.492 -15.934 1.00 47.20 H new -ATOM 0 HD2 LYS A 351 -1.073 -19.911 -13.915 1.00 50.25 H new -ATOM 0 HD3 LYS A 351 -1.664 -18.423 -13.164 1.00 50.25 H new -ATOM 0 HE2 LYS A 351 -3.259 -18.040 -14.965 1.00 53.77 H new -ATOM 0 HE3 LYS A 351 -2.538 -19.312 -15.961 1.00 53.77 H new -ATOM 0 HZ1 LYS A 351 -4.536 -20.070 -14.868 1.00 57.20 H new -ATOM 0 HZ2 LYS A 351 -3.261 -20.922 -14.307 1.00 57.20 H new -ATOM 0 HZ3 LYS A 351 -3.926 -19.748 -13.388 1.00 57.20 H new -ATOM 2622 N THR A 352 3.002 -19.881 -15.977 1.00 39.49 N -ATOM 2623 CA THR A 352 3.397 -20.384 -17.282 1.00 42.88 C -ATOM 2624 C THR A 352 3.600 -21.905 -17.258 1.00 44.41 C -ATOM 2625 O THR A 352 3.219 -22.605 -18.196 1.00 44.75 O -ATOM 2626 CB THR A 352 4.688 -19.685 -17.763 1.00 43.21 C -ATOM 2627 OG1 THR A 352 4.426 -18.290 -17.953 1.00 44.78 O -ATOM 2628 CG2 THR A 352 5.169 -20.277 -19.077 1.00 42.62 C -ATOM 0 H THR A 352 3.684 -19.307 -15.524 1.00 39.49 H new -ATOM 0 HA THR A 352 2.583 -20.159 -17.986 1.00 42.88 H new -ATOM 0 HB THR A 352 5.468 -19.832 -17.001 1.00 43.21 H new -ATOM 0 HG1 THR A 352 4.322 -17.846 -17.063 1.00 44.78 H new -ATOM 0 HG21 THR A 352 6.087 -19.763 -19.397 1.00 42.62 H new -ATOM 0 HG22 THR A 352 5.377 -21.349 -18.943 1.00 42.62 H new -ATOM 0 HG23 THR A 352 4.391 -20.148 -19.844 1.00 42.62 H new -ATOM 2629 N TYR A 353 4.194 -22.394 -16.172 1.00 45.46 N -ATOM 2630 CA TYR A 353 4.474 -23.808 -15.971 1.00 45.72 C -ATOM 2631 C TYR A 353 3.158 -24.577 -15.859 1.00 47.42 C -ATOM 2632 O TYR A 353 2.986 -25.645 -16.462 1.00 48.85 O -ATOM 2633 CB TYR A 353 5.309 -23.984 -14.691 1.00 46.87 C -ATOM 2634 CG TYR A 353 5.695 -25.416 -14.364 1.00 46.88 C -ATOM 2635 CD1 TYR A 353 6.600 -26.117 -15.165 1.00 48.42 C -ATOM 2636 CD2 TYR A 353 5.143 -26.070 -13.264 1.00 45.50 C -ATOM 2637 CE1 TYR A 353 6.945 -27.440 -14.877 1.00 49.54 C -ATOM 2638 CE2 TYR A 353 5.477 -27.380 -12.968 1.00 48.83 C -ATOM 2639 CZ TYR A 353 6.378 -28.064 -13.778 1.00 49.06 C -ATOM 2640 OH TYR A 353 6.697 -29.372 -13.497 1.00 49.12 O -ATOM 0 H TYR A 353 4.492 -21.818 -15.411 1.00 45.46 H new -ATOM 0 HA TYR A 353 5.043 -24.202 -16.826 1.00 45.72 H new -ATOM 0 HB2 TYR A 353 6.227 -23.386 -14.786 1.00 46.87 H new -ATOM 0 HB3 TYR A 353 4.743 -23.571 -13.843 1.00 46.87 H new -ATOM 0 HD1 TYR A 353 7.049 -25.619 -16.037 1.00 48.42 H new -ATOM 0 HD2 TYR A 353 4.429 -25.536 -12.620 1.00 45.50 H new -ATOM 0 HE1 TYR A 353 7.659 -27.980 -15.516 1.00 49.54 H new -ATOM 0 HE2 TYR A 353 5.031 -27.879 -12.095 1.00 48.83 H new -ATOM 0 HH TYR A 353 7.355 -29.707 -14.171 1.00 49.12 H new -ATOM 2641 N GLU A 354 2.226 -24.039 -15.085 1.00 46.51 N -ATOM 2642 CA GLU A 354 0.931 -24.678 -14.927 1.00 47.17 C -ATOM 2643 C GLU A 354 0.196 -24.797 -16.262 1.00 48.70 C -ATOM 2644 O GLU A 354 -0.317 -25.859 -16.606 1.00 50.29 O -ATOM 2645 CB GLU A 354 0.086 -23.877 -13.957 1.00 46.84 C -ATOM 2646 CG GLU A 354 -1.411 -24.121 -14.059 1.00 47.17 C -ATOM 2647 CD GLU A 354 -2.158 -23.302 -13.033 1.00 46.06 C -ATOM 2648 OE1 GLU A 354 -1.599 -22.268 -12.615 1.00 46.47 O -ATOM 2649 OE2 GLU A 354 -3.287 -23.675 -12.650 1.00 46.49 O -ATOM 0 H GLU A 354 2.339 -23.188 -14.573 1.00 46.51 H new -ATOM 0 HA GLU A 354 1.098 -25.693 -14.537 1.00 47.17 H new -ATOM 0 HB2 GLU A 354 0.411 -24.109 -12.932 1.00 46.84 H new -ATOM 0 HB3 GLU A 354 0.280 -22.807 -14.122 1.00 46.84 H new -ATOM 0 HG2 GLU A 354 -1.762 -23.862 -15.069 1.00 47.17 H new -ATOM 0 HG3 GLU A 354 -1.625 -25.190 -13.909 1.00 47.17 H new -ATOM 2650 N THR A 355 0.144 -23.703 -17.015 1.00 49.97 N -ATOM 2651 CA THR A 355 -0.536 -23.702 -18.308 1.00 49.45 C -ATOM 2652 C THR A 355 0.071 -24.741 -19.231 1.00 49.72 C -ATOM 2653 O THR A 355 -0.617 -25.322 -20.072 1.00 49.22 O -ATOM 2654 CB THR A 355 -0.432 -22.333 -19.007 1.00 47.80 C -ATOM 2655 OG1 THR A 355 -1.078 -21.347 -18.206 1.00 49.91 O -ATOM 2656 CG2 THR A 355 -1.114 -22.366 -20.357 1.00 47.99 C -ATOM 0 H THR A 355 0.554 -22.827 -16.760 1.00 49.97 H new -ATOM 0 HA THR A 355 -1.593 -23.932 -18.107 1.00 49.45 H new -ATOM 0 HB THR A 355 0.633 -22.093 -19.142 1.00 47.80 H new -ATOM 0 HG1 THR A 355 -0.489 -21.105 -17.435 1.00 49.91 H new -ATOM 0 HG21 THR A 355 -1.027 -21.380 -20.836 1.00 47.99 H new -ATOM 0 HG22 THR A 355 -0.635 -23.125 -20.992 1.00 47.99 H new -ATOM 0 HG23 THR A 355 -2.177 -22.617 -20.225 1.00 47.99 H new -ATOM 2657 N THR A 356 1.370 -24.965 -19.081 1.00 50.82 N -ATOM 2658 CA THR A 356 2.051 -25.929 -19.921 1.00 51.45 C -ATOM 2659 C THR A 356 1.698 -27.360 -19.539 1.00 51.34 C -ATOM 2660 O THR A 356 1.493 -28.189 -20.410 1.00 52.52 O -ATOM 2661 CB THR A 356 3.568 -25.730 -19.869 1.00 52.34 C -ATOM 2662 OG1 THR A 356 3.882 -24.433 -20.383 1.00 51.25 O -ATOM 2663 CG2 THR A 356 4.278 -26.778 -20.731 1.00 53.20 C -ATOM 0 H THR A 356 1.951 -24.507 -18.408 1.00 50.82 H new -ATOM 0 HA THR A 356 1.707 -25.757 -20.951 1.00 51.45 H new -ATOM 0 HB THR A 356 3.904 -25.831 -18.826 1.00 52.34 H new -ATOM 0 HG1 THR A 356 3.696 -23.743 -19.684 1.00 51.25 H new -ATOM 0 HG21 THR A 356 5.365 -26.619 -20.681 1.00 53.20 H new -ATOM 0 HG22 THR A 356 4.038 -27.784 -20.358 1.00 53.20 H new -ATOM 0 HG23 THR A 356 3.942 -26.684 -21.774 1.00 53.20 H new -ATOM 2664 N LEU A 357 1.605 -27.656 -18.249 1.00 50.92 N -ATOM 2665 CA LEU A 357 1.259 -29.012 -17.861 1.00 52.13 C -ATOM 2666 C LEU A 357 -0.186 -29.289 -18.245 1.00 54.40 C -ATOM 2667 O LEU A 357 -0.509 -30.390 -18.679 1.00 53.99 O -ATOM 2668 CB LEU A 357 1.453 -29.232 -16.358 1.00 51.02 C -ATOM 2669 CG LEU A 357 2.860 -28.974 -15.815 1.00 50.60 C -ATOM 2670 CD1 LEU A 357 2.950 -29.538 -14.418 1.00 50.78 C -ATOM 2671 CD2 LEU A 357 3.908 -29.598 -16.714 1.00 49.51 C -ATOM 0 H LEU A 357 1.755 -27.015 -17.496 1.00 50.92 H new -ATOM 0 HA LEU A 357 1.928 -29.707 -18.389 1.00 52.13 H new -ATOM 0 HB2 LEU A 357 0.749 -28.580 -15.819 1.00 51.02 H new -ATOM 0 HB3 LEU A 357 1.176 -30.270 -16.122 1.00 51.02 H new -ATOM 0 HG LEU A 357 3.051 -27.891 -15.789 1.00 50.60 H new -ATOM 0 HD11 LEU A 357 3.958 -29.360 -14.014 1.00 50.78 H new -ATOM 0 HD12 LEU A 357 2.205 -29.046 -13.775 1.00 50.78 H new -ATOM 0 HD13 LEU A 357 2.753 -30.620 -14.445 1.00 50.78 H new -ATOM 0 HD21 LEU A 357 4.909 -29.399 -16.304 1.00 49.51 H new -ATOM 0 HD22 LEU A 357 3.744 -30.684 -16.770 1.00 49.51 H new -ATOM 0 HD23 LEU A 357 3.833 -29.164 -17.722 1.00 49.51 H new -ATOM 2672 N GLU A 358 -1.057 -28.292 -18.090 1.00 56.38 N -ATOM 2673 CA GLU A 358 -2.461 -28.464 -18.453 1.00 57.82 C -ATOM 2674 C GLU A 358 -2.608 -28.934 -19.898 1.00 58.13 C -ATOM 2675 O GLU A 358 -3.300 -29.917 -20.165 1.00 57.93 O -ATOM 2676 CB GLU A 358 -3.240 -27.161 -18.276 1.00 59.95 C -ATOM 2677 CG GLU A 358 -3.876 -26.979 -16.906 1.00 61.62 C -ATOM 2678 CD GLU A 358 -4.751 -28.147 -16.522 1.00 63.47 C -ATOM 2679 OE1 GLU A 358 -5.534 -28.607 -17.377 1.00 64.10 O -ATOM 2680 OE2 GLU A 358 -4.663 -28.604 -15.361 1.00 66.28 O -ATOM 0 H GLU A 358 -0.824 -27.389 -17.729 1.00 56.38 H new -ATOM 0 HA GLU A 358 -2.872 -29.230 -17.780 1.00 57.82 H new -ATOM 0 HB2 GLU A 358 -2.561 -26.316 -18.465 1.00 59.95 H new -ATOM 0 HB3 GLU A 358 -4.030 -27.116 -19.040 1.00 59.95 H new -ATOM 0 HG2 GLU A 358 -3.086 -26.852 -16.151 1.00 61.62 H new -ATOM 0 HG3 GLU A 358 -4.476 -26.057 -16.902 1.00 61.62 H new -ATOM 2681 N LYS A 359 -1.955 -28.244 -20.829 1.00 58.59 N -ATOM 2682 CA LYS A 359 -2.056 -28.631 -22.233 1.00 60.72 C -ATOM 2683 C LYS A 359 -1.200 -29.850 -22.559 1.00 60.60 C -ATOM 2684 O LYS A 359 -1.664 -30.784 -23.201 1.00 61.01 O -ATOM 2685 CB LYS A 359 -1.663 -27.471 -23.157 1.00 61.56 C -ATOM 2686 CG LYS A 359 -0.176 -27.190 -23.225 1.00 61.99 C -ATOM 2687 CD LYS A 359 0.150 -26.238 -24.369 1.00 64.62 C -ATOM 0 H LYS A 359 -1.376 -27.449 -20.648 1.00 58.59 H new -ATOM 0 HA LYS A 359 -3.110 -28.895 -22.406 1.00 60.72 H new -ATOM 0 HB2 LYS A 359 -2.027 -27.689 -24.172 1.00 61.56 H new -ATOM 0 HB3 LYS A 359 -2.179 -26.560 -22.819 1.00 61.56 H new -ATOM 0 HG2 LYS A 359 0.162 -26.755 -22.273 1.00 61.99 H new -ATOM 0 HG3 LYS A 359 0.373 -28.133 -23.360 1.00 61.99 H new -ATOM 2688 N CYS A 360 0.050 -29.838 -22.117 1.00 61.76 N -ATOM 2689 CA CYS A 360 0.954 -30.947 -22.372 1.00 62.33 C -ATOM 2690 C CYS A 360 0.484 -32.308 -21.854 1.00 63.47 C -ATOM 2691 O CYS A 360 0.490 -33.285 -22.602 1.00 63.72 O -ATOM 2692 CB CYS A 360 2.318 -30.637 -21.791 1.00 62.28 C -ATOM 2693 SG CYS A 360 3.354 -29.601 -22.856 1.00 62.20 S -ATOM 0 H CYS A 360 0.451 -29.088 -21.591 1.00 61.76 H new -ATOM 0 HA CYS A 360 0.989 -31.043 -23.467 1.00 62.33 H new -ATOM 0 HB2 CYS A 360 2.186 -30.133 -20.822 1.00 62.28 H new -ATOM 0 HB3 CYS A 360 2.844 -31.582 -21.593 1.00 62.28 H new -ATOM 2694 N CYS A 361 0.080 -32.373 -20.583 1.00 64.15 N -ATOM 2695 CA CYS A 361 -0.376 -33.627 -19.979 1.00 64.64 C -ATOM 2696 C CYS A 361 -1.598 -34.221 -20.651 1.00 67.02 C -ATOM 2697 O CYS A 361 -2.091 -35.275 -20.241 1.00 67.15 O -ATOM 2698 CB CYS A 361 -0.675 -33.448 -18.488 1.00 61.52 C -ATOM 2699 SG CYS A 361 0.797 -33.106 -17.481 1.00 56.58 S -ATOM 0 H CYS A 361 0.060 -31.587 -19.965 1.00 64.15 H new -ATOM 0 HA CYS A 361 0.458 -34.330 -20.122 1.00 64.64 H new -ATOM 0 HB2 CYS A 361 -1.392 -32.623 -18.364 1.00 61.52 H new -ATOM 0 HB3 CYS A 361 -1.163 -34.358 -18.110 1.00 61.52 H new -ATOM 2700 N ALA A 362 -2.090 -33.548 -21.682 1.00 69.74 N -ATOM 2701 CA ALA A 362 -3.254 -34.041 -22.401 1.00 72.86 C -ATOM 2702 C ALA A 362 -2.813 -34.561 -23.765 1.00 74.88 C -ATOM 2703 O ALA A 362 -3.637 -34.962 -24.584 1.00 76.68 O -ATOM 2704 CB ALA A 362 -4.287 -32.923 -22.560 1.00 71.41 C -ATOM 0 H ALA A 362 -1.714 -32.688 -22.028 1.00 69.74 H new -ATOM 0 HA ALA A 362 -3.720 -34.860 -21.834 1.00 72.86 H new -ATOM 0 HB1 ALA A 362 -5.162 -33.307 -23.105 1.00 71.41 H new -ATOM 0 HB2 ALA A 362 -4.600 -32.568 -21.567 1.00 71.41 H new -ATOM 0 HB3 ALA A 362 -3.842 -32.089 -23.123 1.00 71.41 H new -ATOM 2705 N ALA A 363 -1.506 -34.554 -24.002 1.00 76.36 N -ATOM 2706 CA ALA A 363 -0.965 -35.015 -25.273 1.00 78.51 C -ATOM 2707 C ALA A 363 -0.661 -36.502 -25.242 1.00 79.94 C -ATOM 2708 O ALA A 363 -0.917 -37.181 -24.241 1.00 80.49 O -ATOM 2709 CB ALA A 363 0.296 -34.238 -25.619 1.00 78.39 C -ATOM 0 H ALA A 363 -0.819 -34.242 -23.346 1.00 76.36 H new -ATOM 0 HA ALA A 363 -1.728 -34.839 -26.045 1.00 78.51 H new -ATOM 0 HB1 ALA A 363 0.695 -34.595 -26.580 1.00 78.39 H new -ATOM 0 HB2 ALA A 363 0.058 -33.167 -25.696 1.00 78.39 H new -ATOM 0 HB3 ALA A 363 1.049 -34.390 -24.831 1.00 78.39 H new -ATOM 2710 N ALA A 364 -0.115 -36.994 -26.351 1.00 80.71 N -ATOM 2711 CA ALA A 364 0.243 -38.401 -26.498 1.00 81.95 C -ATOM 2712 C ALA A 364 1.511 -38.684 -25.710 1.00 82.73 C -ATOM 2713 O ALA A 364 1.578 -39.643 -24.935 1.00 82.88 O -ATOM 2714 CB ALA A 364 0.462 -38.730 -27.970 1.00 81.91 C -ATOM 0 H ALA A 364 0.088 -36.438 -27.157 1.00 80.71 H new -ATOM 0 HA ALA A 364 -0.574 -39.028 -26.112 1.00 81.95 H new -ATOM 0 HB1 ALA A 364 0.731 -39.792 -28.073 1.00 81.91 H new -ATOM 0 HB2 ALA A 364 -0.462 -38.531 -28.532 1.00 81.91 H new -ATOM 0 HB3 ALA A 364 1.275 -38.106 -28.369 1.00 81.91 H new -ATOM 2715 N ASP A 365 2.524 -37.856 -25.937 1.00 82.97 N -ATOM 2716 CA ASP A 365 3.783 -37.985 -25.223 1.00 83.31 C -ATOM 2717 C ASP A 365 3.998 -36.690 -24.451 1.00 82.47 C -ATOM 2718 O ASP A 365 4.577 -35.730 -24.966 1.00 81.83 O -ATOM 2719 CB ASP A 365 4.950 -38.233 -26.188 1.00 84.79 C -ATOM 2720 CG ASP A 365 6.303 -38.307 -25.471 1.00 86.55 C -ATOM 2721 OD1 ASP A 365 6.331 -38.580 -24.249 1.00 87.61 O -ATOM 2722 OD2 ASP A 365 7.346 -38.103 -26.131 1.00 87.27 O -ATOM 0 H ASP A 365 2.496 -37.105 -26.596 1.00 82.97 H new -ATOM 0 HA ASP A 365 3.744 -38.848 -24.542 1.00 83.31 H new -ATOM 0 HB2 ASP A 365 4.777 -39.172 -26.733 1.00 84.79 H new -ATOM 0 HB3 ASP A 365 4.980 -37.427 -26.936 1.00 84.79 H new -ATOM 2723 N PRO A 366 3.497 -36.641 -23.209 1.00 81.44 N -ATOM 2724 CA PRO A 366 3.625 -35.471 -22.347 1.00 81.53 C -ATOM 2725 C PRO A 366 5.061 -34.979 -22.276 1.00 81.95 C -ATOM 2726 O PRO A 366 5.346 -33.823 -22.607 1.00 81.89 O -ATOM 2727 CB PRO A 366 3.124 -35.984 -21.005 1.00 80.77 C -ATOM 2728 CG PRO A 366 2.047 -36.910 -21.412 1.00 81.21 C -ATOM 2729 CD PRO A 366 2.678 -37.675 -22.555 1.00 80.89 C -ATOM 0 HA PRO A 366 3.060 -34.599 -22.708 1.00 81.53 H new -ATOM 0 HB2 PRO A 366 3.916 -36.497 -20.439 1.00 80.77 H new -ATOM 0 HB3 PRO A 366 2.748 -35.170 -20.368 1.00 80.77 H new -ATOM 0 HG2 PRO A 366 1.749 -37.577 -20.589 1.00 81.21 H new -ATOM 0 HG3 PRO A 366 1.143 -36.370 -21.732 1.00 81.21 H new -ATOM 0 HD2 PRO A 366 3.289 -38.517 -22.198 1.00 80.89 H new -ATOM 0 HD3 PRO A 366 1.922 -38.092 -23.237 1.00 80.89 H new -ATOM 2730 N HIS A 367 5.962 -35.865 -21.859 1.00 81.85 N -ATOM 2731 CA HIS A 367 7.369 -35.515 -21.728 1.00 82.44 C -ATOM 2732 C HIS A 367 7.932 -34.638 -22.843 1.00 81.38 C -ATOM 2733 O HIS A 367 8.568 -33.626 -22.566 1.00 81.62 O -ATOM 2734 CB HIS A 367 8.228 -36.772 -21.604 1.00 84.88 C -ATOM 2735 CG HIS A 367 9.647 -36.558 -22.025 1.00 87.96 C -ATOM 2736 ND1 HIS A 367 10.021 -36.494 -23.350 1.00 89.94 N -ATOM 2737 CD2 HIS A 367 10.768 -36.311 -21.304 1.00 89.24 C -ATOM 2738 CE1 HIS A 367 11.310 -36.215 -23.429 1.00 90.77 C -ATOM 2739 NE2 HIS A 367 11.787 -36.098 -22.203 1.00 90.17 N -ATOM 0 H HIS A 367 5.745 -36.809 -21.612 1.00 81.85 H new -ATOM 0 HA HIS A 367 7.413 -34.909 -20.811 1.00 82.44 H new -ATOM 0 HB2 HIS A 367 8.210 -37.119 -20.560 1.00 84.88 H new -ATOM 0 HB3 HIS A 367 7.787 -37.572 -22.217 1.00 84.88 H new -ATOM 0 HD2 HIS A 367 10.848 -36.286 -20.207 1.00 89.24 H new -ATOM 0 HE1 HIS A 367 11.888 -36.100 -24.358 1.00 90.77 H new -ATOM 0 HE2 HIS A 367 12.736 -35.888 -21.967 1.00 90.17 H new -ATOM 2740 N GLU A 368 7.720 -35.034 -24.096 1.00 80.99 N -ATOM 2741 CA GLU A 368 8.214 -34.268 -25.244 1.00 79.99 C -ATOM 2742 C GLU A 368 7.672 -32.851 -25.243 1.00 77.46 C -ATOM 2743 O GLU A 368 8.401 -31.888 -25.485 1.00 78.06 O -ATOM 2744 CB GLU A 368 7.794 -34.924 -26.562 1.00 82.79 C -ATOM 2745 CG GLU A 368 8.813 -35.865 -27.178 1.00 86.81 C -ATOM 2746 CD GLU A 368 8.341 -36.412 -28.516 1.00 89.49 C -ATOM 2747 OE1 GLU A 368 7.172 -36.855 -28.593 1.00 90.47 O -ATOM 2748 OE2 GLU A 368 9.133 -36.401 -29.487 1.00 91.68 O -ATOM 0 H GLU A 368 7.219 -35.865 -24.340 1.00 80.99 H new -ATOM 0 HA GLU A 368 9.310 -34.249 -25.157 1.00 79.99 H new -ATOM 0 HB2 GLU A 368 6.861 -35.482 -26.392 1.00 82.79 H new -ATOM 0 HB3 GLU A 368 7.567 -34.131 -27.290 1.00 82.79 H new -ATOM 0 HG2 GLU A 368 9.767 -35.334 -27.315 1.00 86.81 H new -ATOM 0 HG3 GLU A 368 9.006 -36.700 -26.488 1.00 86.81 H new -ATOM 2749 N CYS A 369 6.375 -32.748 -24.984 1.00 74.34 N -ATOM 2750 CA CYS A 369 5.662 -31.481 -24.956 1.00 70.25 C -ATOM 2751 C CYS A 369 6.168 -30.510 -23.890 1.00 68.95 C -ATOM 2752 O CYS A 369 6.490 -29.368 -24.199 1.00 69.38 O -ATOM 2753 CB CYS A 369 4.182 -31.777 -24.754 1.00 68.77 C -ATOM 2754 SG CYS A 369 3.035 -30.369 -24.705 1.00 66.87 S -ATOM 0 H CYS A 369 5.794 -33.538 -24.789 1.00 74.34 H new -ATOM 0 HA CYS A 369 5.840 -30.972 -25.915 1.00 70.25 H new -ATOM 0 HB2 CYS A 369 3.858 -32.449 -25.563 1.00 68.77 H new -ATOM 0 HB3 CYS A 369 4.074 -32.334 -23.811 1.00 68.77 H new -ATOM 2755 N TYR A 370 6.260 -30.951 -22.642 1.00 67.05 N -ATOM 2756 CA TYR A 370 6.712 -30.052 -21.590 1.00 65.84 C -ATOM 2757 C TYR A 370 8.209 -30.055 -21.342 1.00 65.35 C -ATOM 2758 O TYR A 370 8.677 -29.543 -20.329 1.00 63.36 O -ATOM 2759 CB TYR A 370 5.978 -30.354 -20.286 1.00 65.14 C -ATOM 2760 CG TYR A 370 6.291 -31.691 -19.656 1.00 65.15 C -ATOM 2761 CD1 TYR A 370 7.550 -31.957 -19.124 1.00 65.31 C -ATOM 2762 CD2 TYR A 370 5.304 -32.667 -19.529 1.00 64.48 C -ATOM 2763 CE1 TYR A 370 7.818 -33.155 -18.473 1.00 65.85 C -ATOM 2764 CE2 TYR A 370 5.562 -33.870 -18.881 1.00 65.07 C -ATOM 2765 CZ TYR A 370 6.822 -34.106 -18.352 1.00 65.82 C -ATOM 2766 OH TYR A 370 7.080 -35.279 -17.676 1.00 66.40 O -ATOM 0 H TYR A 370 6.039 -31.880 -22.345 1.00 67.05 H new -ATOM 0 HA TYR A 370 6.471 -29.042 -21.954 1.00 65.84 H new -ATOM 0 HB2 TYR A 370 6.216 -29.562 -19.560 1.00 65.14 H new -ATOM 0 HB3 TYR A 370 4.896 -30.302 -20.475 1.00 65.14 H new -ATOM 0 HD1 TYR A 370 8.347 -31.205 -19.221 1.00 65.31 H new -ATOM 0 HD2 TYR A 370 4.304 -32.482 -19.948 1.00 64.48 H new -ATOM 0 HE1 TYR A 370 8.818 -33.346 -18.056 1.00 65.85 H new -ATOM 0 HE2 TYR A 370 4.772 -34.630 -18.789 1.00 65.07 H new -ATOM 0 HH TYR A 370 7.989 -35.233 -17.262 1.00 66.40 H new -ATOM 2767 N ALA A 371 8.958 -30.609 -22.285 1.00 66.22 N -ATOM 2768 CA ALA A 371 10.410 -30.704 -22.163 1.00 65.96 C -ATOM 2769 C ALA A 371 11.149 -29.376 -22.270 1.00 65.88 C -ATOM 2770 O ALA A 371 12.234 -29.224 -21.708 1.00 65.36 O -ATOM 2771 CB ALA A 371 10.959 -31.688 -23.216 1.00 65.24 C -ATOM 0 H ALA A 371 8.591 -30.994 -23.132 1.00 66.22 H new -ATOM 0 HA ALA A 371 10.597 -31.068 -21.142 1.00 65.96 H new -ATOM 0 HB1 ALA A 371 12.053 -31.756 -23.120 1.00 65.24 H new -ATOM 0 HB2 ALA A 371 10.515 -32.682 -23.057 1.00 65.24 H new -ATOM 0 HB3 ALA A 371 10.701 -31.329 -24.223 1.00 65.24 H new -ATOM 2772 N LYS A 372 10.574 -28.415 -22.986 1.00 65.95 N -ATOM 2773 CA LYS A 372 11.243 -27.131 -23.152 1.00 67.35 C -ATOM 2774 C LYS A 372 10.574 -25.943 -22.458 1.00 66.30 C -ATOM 2775 O LYS A 372 10.709 -24.803 -22.910 1.00 65.86 O -ATOM 2776 CB LYS A 372 11.408 -26.835 -24.644 1.00 69.78 C -ATOM 2777 CG LYS A 372 12.311 -27.825 -25.363 1.00 73.43 C -ATOM 2778 CD LYS A 372 12.553 -27.432 -26.821 1.00 77.67 C -ATOM 2779 CE LYS A 372 13.511 -28.409 -27.505 1.00 79.74 C -ATOM 2780 NZ LYS A 372 13.778 -28.073 -28.933 1.00 81.15 N -ATOM 0 H LYS A 372 9.687 -28.495 -23.441 1.00 65.95 H new -ATOM 0 HA LYS A 372 12.215 -27.241 -22.649 1.00 67.35 H new -ATOM 0 HB2 LYS A 372 10.417 -26.840 -25.122 1.00 69.78 H new -ATOM 0 HB3 LYS A 372 11.818 -25.822 -24.765 1.00 69.78 H new -ATOM 0 HG2 LYS A 372 13.275 -27.888 -24.837 1.00 73.43 H new -ATOM 0 HG3 LYS A 372 11.858 -28.827 -25.325 1.00 73.43 H new -ATOM 0 HD2 LYS A 372 11.596 -27.413 -27.362 1.00 77.67 H new -ATOM 0 HD3 LYS A 372 12.968 -26.414 -26.866 1.00 77.67 H new -ATOM 0 HE2 LYS A 372 14.463 -28.423 -26.955 1.00 79.74 H new -ATOM 0 HE3 LYS A 372 13.091 -29.424 -27.447 1.00 79.74 H new -ATOM 0 HZ1 LYS A 372 14.408 -28.745 -29.322 1.00 81.15 H new -ATOM 0 HZ2 LYS A 372 12.919 -28.086 -29.445 1.00 81.15 H new -ATOM 0 HZ3 LYS A 372 14.186 -27.162 -28.991 1.00 81.15 H new -ATOM 2781 N VAL A 373 9.883 -26.203 -21.351 1.00 65.38 N -ATOM 2782 CA VAL A 373 9.183 -25.149 -20.622 1.00 64.79 C -ATOM 2783 C VAL A 373 10.086 -24.003 -20.152 1.00 64.48 C -ATOM 2784 O VAL A 373 9.653 -22.851 -20.094 1.00 63.10 O -ATOM 2785 CB VAL A 373 8.417 -25.734 -19.412 1.00 64.90 C -ATOM 2786 CG1 VAL A 373 9.367 -26.474 -18.501 1.00 64.83 C -ATOM 2787 CG2 VAL A 373 7.706 -24.620 -18.658 1.00 65.98 C -ATOM 0 H VAL A 373 9.795 -27.114 -20.948 1.00 65.38 H new -ATOM 0 HA VAL A 373 8.478 -24.716 -21.347 1.00 64.79 H new -ATOM 0 HB VAL A 373 7.662 -26.447 -19.776 1.00 64.90 H new -ATOM 0 HG11 VAL A 373 8.810 -26.885 -17.646 1.00 64.83 H new -ATOM 0 HG12 VAL A 373 9.843 -27.295 -19.056 1.00 64.83 H new -ATOM 0 HG13 VAL A 373 10.140 -25.782 -18.136 1.00 64.83 H new -ATOM 0 HG21 VAL A 373 7.164 -25.045 -17.800 1.00 65.98 H new -ATOM 0 HG22 VAL A 373 8.446 -23.889 -18.299 1.00 65.98 H new -ATOM 0 HG23 VAL A 373 6.993 -24.119 -19.329 1.00 65.98 H new -ATOM 2788 N PHE A 374 11.340 -24.316 -19.832 1.00 63.84 N -ATOM 2789 CA PHE A 374 12.289 -23.305 -19.377 1.00 62.90 C -ATOM 2790 C PHE A 374 12.681 -22.317 -20.469 1.00 62.87 C -ATOM 2791 O PHE A 374 13.204 -21.241 -20.185 1.00 64.31 O -ATOM 2792 CB PHE A 374 13.533 -23.978 -18.792 1.00 61.16 C -ATOM 2793 CG PHE A 374 13.302 -24.592 -17.440 1.00 59.83 C -ATOM 2794 CD1 PHE A 374 12.032 -25.007 -17.061 1.00 58.81 C -ATOM 2795 CD2 PHE A 374 14.352 -24.753 -16.543 1.00 60.18 C -ATOM 2796 CE1 PHE A 374 11.810 -25.570 -15.806 1.00 60.19 C -ATOM 2797 CE2 PHE A 374 14.137 -25.316 -15.282 1.00 60.09 C -ATOM 2798 CZ PHE A 374 12.865 -25.724 -14.915 1.00 59.29 C -ATOM 0 H PHE A 374 11.714 -25.242 -19.879 1.00 63.84 H new -ATOM 0 HA PHE A 374 11.782 -22.720 -18.596 1.00 62.90 H new -ATOM 0 HB2 PHE A 374 13.879 -24.758 -19.486 1.00 61.16 H new -ATOM 0 HB3 PHE A 374 14.340 -23.235 -18.715 1.00 61.16 H new -ATOM 0 HD1 PHE A 374 11.191 -24.890 -17.760 1.00 58.81 H new -ATOM 0 HD2 PHE A 374 15.365 -24.433 -16.829 1.00 60.18 H new -ATOM 0 HE1 PHE A 374 10.798 -25.893 -15.520 1.00 60.19 H new -ATOM 0 HE2 PHE A 374 14.977 -25.435 -14.582 1.00 60.09 H new -ATOM 0 HZ PHE A 374 12.691 -26.168 -13.924 1.00 59.29 H new -ATOM 2799 N ASP A 375 12.441 -22.676 -21.719 1.00 63.56 N -ATOM 2800 CA ASP A 375 12.746 -21.764 -22.811 1.00 65.57 C -ATOM 2801 C ASP A 375 11.629 -20.719 -22.845 1.00 64.53 C -ATOM 2802 O ASP A 375 11.794 -19.629 -23.396 1.00 64.30 O -ATOM 2803 CB ASP A 375 12.808 -22.512 -24.149 1.00 68.35 C -ATOM 2804 CG ASP A 375 14.045 -23.389 -24.277 1.00 71.49 C -ATOM 2805 OD1 ASP A 375 14.019 -24.560 -23.822 1.00 72.92 O -ATOM 2806 OD2 ASP A 375 15.051 -22.895 -24.828 1.00 73.00 O -ATOM 0 H ASP A 375 12.052 -23.555 -21.995 1.00 63.56 H new -ATOM 0 HA ASP A 375 13.728 -21.293 -22.654 1.00 65.57 H new -ATOM 0 HB2 ASP A 375 11.909 -23.136 -24.257 1.00 68.35 H new -ATOM 0 HB3 ASP A 375 12.794 -21.783 -24.973 1.00 68.35 H new -ATOM 2807 N GLU A 376 10.491 -21.076 -22.249 1.00 63.22 N -ATOM 2808 CA GLU A 376 9.326 -20.199 -22.168 1.00 61.84 C -ATOM 2809 C GLU A 376 9.552 -19.156 -21.076 1.00 59.40 C -ATOM 2810 O GLU A 376 8.911 -18.106 -21.063 1.00 58.41 O -ATOM 2811 CB GLU A 376 8.073 -21.006 -21.818 1.00 63.25 C -ATOM 2812 CG GLU A 376 7.574 -21.937 -22.907 1.00 68.89 C -ATOM 2813 CD GLU A 376 6.683 -21.234 -23.914 1.00 71.72 C -ATOM 2814 OE1 GLU A 376 7.048 -21.196 -25.116 1.00 73.05 O -ATOM 2815 OE2 GLU A 376 5.614 -20.722 -23.500 1.00 72.51 O -ATOM 0 H GLU A 376 10.355 -21.967 -21.816 1.00 63.22 H new -ATOM 0 HA GLU A 376 9.186 -19.711 -23.144 1.00 61.84 H new -ATOM 0 HB2 GLU A 376 8.281 -21.602 -20.917 1.00 63.25 H new -ATOM 0 HB3 GLU A 376 7.266 -20.304 -21.561 1.00 63.25 H new -ATOM 0 HG2 GLU A 376 8.435 -22.378 -23.430 1.00 68.89 H new -ATOM 0 HG3 GLU A 376 7.017 -22.767 -22.448 1.00 68.89 H new -ATOM 2816 N PHE A 377 10.465 -19.454 -20.160 1.00 56.27 N -ATOM 2817 CA PHE A 377 10.760 -18.550 -19.055 1.00 54.63 C -ATOM 2818 C PHE A 377 11.700 -17.438 -19.470 1.00 55.07 C -ATOM 2819 O PHE A 377 11.500 -16.283 -19.103 1.00 55.76 O -ATOM 2820 CB PHE A 377 11.385 -19.322 -17.894 1.00 50.74 C -ATOM 2821 CG PHE A 377 10.445 -20.250 -17.208 1.00 49.02 C -ATOM 2822 CD1 PHE A 377 9.169 -20.470 -17.708 1.00 47.57 C -ATOM 2823 CD2 PHE A 377 10.824 -20.895 -16.045 1.00 48.65 C -ATOM 2824 CE1 PHE A 377 8.291 -21.311 -17.060 1.00 47.08 C -ATOM 2825 CE2 PHE A 377 9.945 -21.742 -15.386 1.00 48.52 C -ATOM 2826 CZ PHE A 377 8.678 -21.950 -15.893 1.00 46.99 C -ATOM 0 H PHE A 377 11.003 -20.297 -20.160 1.00 56.27 H new -ATOM 0 HA PHE A 377 9.807 -18.100 -18.741 1.00 54.63 H new -ATOM 0 HB2 PHE A 377 12.243 -19.898 -18.270 1.00 50.74 H new -ATOM 0 HB3 PHE A 377 11.777 -18.604 -17.159 1.00 50.74 H new -ATOM 0 HD1 PHE A 377 8.855 -19.966 -18.634 1.00 47.57 H new -ATOM 0 HD2 PHE A 377 11.833 -20.735 -15.638 1.00 48.65 H new -ATOM 0 HE1 PHE A 377 7.283 -21.475 -17.469 1.00 47.08 H new -ATOM 0 HE2 PHE A 377 10.257 -22.247 -14.460 1.00 48.52 H new -ATOM 0 HZ PHE A 377 7.978 -22.620 -15.373 1.00 46.99 H new -ATOM 2827 N LYS A 378 12.724 -17.795 -20.236 1.00 55.30 N -ATOM 2828 CA LYS A 378 13.723 -16.827 -20.696 1.00 56.98 C -ATOM 2829 C LYS A 378 13.107 -15.461 -21.068 1.00 54.11 C -ATOM 2830 O LYS A 378 13.502 -14.436 -20.526 1.00 54.27 O -ATOM 2831 CB LYS A 378 14.508 -17.418 -21.885 1.00 59.65 C -ATOM 2832 CG LYS A 378 15.779 -16.663 -22.282 1.00 61.99 C -ATOM 2833 CD LYS A 378 16.324 -17.198 -23.618 1.00 64.32 C -ATOM 2834 CE LYS A 378 17.519 -16.383 -24.120 1.00 65.34 C -ATOM 2835 NZ LYS A 378 18.006 -16.826 -25.465 1.00 66.55 N -ATOM 0 H LYS A 378 12.885 -18.731 -20.548 1.00 55.30 H new -ATOM 0 HA LYS A 378 14.410 -16.636 -19.858 1.00 56.98 H new -ATOM 0 HB2 LYS A 378 14.781 -18.455 -21.641 1.00 59.65 H new -ATOM 0 HB3 LYS A 378 13.840 -17.458 -22.758 1.00 59.65 H new -ATOM 0 HG2 LYS A 378 15.563 -15.588 -22.370 1.00 61.99 H new -ATOM 0 HG3 LYS A 378 16.541 -16.775 -21.496 1.00 61.99 H new -ATOM 0 HD2 LYS A 378 16.624 -18.249 -23.496 1.00 64.32 H new -ATOM 0 HD3 LYS A 378 15.525 -17.178 -24.373 1.00 64.32 H new -ATOM 0 HE2 LYS A 378 17.236 -15.321 -24.170 1.00 65.34 H new -ATOM 0 HE3 LYS A 378 18.341 -16.463 -23.394 1.00 65.34 H new -ATOM 0 HZ1 LYS A 378 18.784 -16.261 -25.741 1.00 66.55 H new -ATOM 0 HZ2 LYS A 378 18.290 -17.784 -25.418 1.00 66.55 H new -ATOM 0 HZ3 LYS A 378 17.270 -16.729 -26.135 1.00 66.55 H new -ATOM 2836 N PRO A 379 12.122 -15.437 -21.984 1.00 52.47 N -ATOM 2837 CA PRO A 379 11.511 -14.155 -22.363 1.00 51.18 C -ATOM 2838 C PRO A 379 10.872 -13.407 -21.190 1.00 50.20 C -ATOM 2839 O PRO A 379 10.922 -12.181 -21.124 1.00 49.78 O -ATOM 2840 CB PRO A 379 10.465 -14.561 -23.404 1.00 49.69 C -ATOM 2841 CG PRO A 379 11.036 -15.806 -23.992 1.00 50.27 C -ATOM 2842 CD PRO A 379 11.568 -16.536 -22.793 1.00 50.36 C -ATOM 0 HA PRO A 379 12.261 -13.444 -22.740 1.00 51.18 H new -ATOM 0 HB2 PRO A 379 9.483 -14.742 -22.944 1.00 49.69 H new -ATOM 0 HB3 PRO A 379 10.324 -13.779 -24.165 1.00 49.69 H new -ATOM 0 HG2 PRO A 379 10.271 -16.394 -24.520 1.00 50.27 H new -ATOM 0 HG3 PRO A 379 11.831 -15.585 -24.719 1.00 50.27 H new -ATOM 0 HD2 PRO A 379 10.776 -17.082 -22.259 1.00 50.36 H new -ATOM 0 HD3 PRO A 379 12.337 -17.273 -23.068 1.00 50.36 H new -ATOM 2843 N LEU A 380 10.265 -14.146 -20.268 1.00 49.47 N -ATOM 2844 CA LEU A 380 9.600 -13.524 -19.130 1.00 47.68 C -ATOM 2845 C LEU A 380 10.569 -12.942 -18.127 1.00 47.59 C -ATOM 2846 O LEU A 380 10.250 -11.984 -17.428 1.00 49.63 O -ATOM 2847 CB LEU A 380 8.682 -14.530 -18.427 1.00 46.18 C -ATOM 2848 CG LEU A 380 7.486 -15.018 -19.246 1.00 46.17 C -ATOM 2849 CD1 LEU A 380 6.579 -15.903 -18.408 1.00 44.05 C -ATOM 2850 CD2 LEU A 380 6.723 -13.805 -19.738 1.00 47.86 C -ATOM 0 H LEU A 380 10.221 -15.145 -20.285 1.00 49.47 H new -ATOM 0 HA LEU A 380 9.006 -12.692 -19.537 1.00 47.68 H new -ATOM 0 HB2 LEU A 380 9.283 -15.403 -18.133 1.00 46.18 H new -ATOM 0 HB3 LEU A 380 8.306 -14.071 -17.501 1.00 46.18 H new -ATOM 0 HG LEU A 380 7.842 -15.618 -20.097 1.00 46.17 H new -ATOM 0 HD11 LEU A 380 5.728 -16.240 -19.019 1.00 44.05 H new -ATOM 0 HD12 LEU A 380 7.145 -16.777 -18.054 1.00 44.05 H new -ATOM 0 HD13 LEU A 380 6.206 -15.333 -17.544 1.00 44.05 H new -ATOM 0 HD21 LEU A 380 5.856 -14.132 -20.331 1.00 47.86 H new -ATOM 0 HD22 LEU A 380 6.376 -13.215 -18.877 1.00 47.86 H new -ATOM 0 HD23 LEU A 380 7.382 -13.186 -20.364 1.00 47.86 H new -ATOM 2851 N VAL A 381 11.758 -13.514 -18.049 1.00 46.29 N -ATOM 2852 CA VAL A 381 12.734 -13.030 -17.095 1.00 44.85 C -ATOM 2853 C VAL A 381 13.468 -11.813 -17.634 1.00 46.47 C -ATOM 2854 O VAL A 381 13.878 -10.939 -16.862 1.00 45.99 O -ATOM 2855 CB VAL A 381 13.755 -14.152 -16.725 1.00 42.09 C -ATOM 2856 CG1 VAL A 381 14.890 -13.593 -15.886 1.00 38.21 C -ATOM 2857 CG2 VAL A 381 13.048 -15.243 -15.952 1.00 39.93 C -ATOM 0 H VAL A 381 12.059 -14.283 -18.612 1.00 46.29 H new -ATOM 0 HA VAL A 381 12.192 -12.734 -16.185 1.00 44.85 H new -ATOM 0 HB VAL A 381 14.175 -14.563 -17.655 1.00 42.09 H new -ATOM 0 HG11 VAL A 381 15.595 -14.400 -15.638 1.00 38.21 H new -ATOM 0 HG12 VAL A 381 15.414 -12.810 -16.453 1.00 38.21 H new -ATOM 0 HG13 VAL A 381 14.484 -13.164 -14.958 1.00 38.21 H new -ATOM 0 HG21 VAL A 381 13.767 -16.033 -15.691 1.00 39.93 H new -ATOM 0 HG22 VAL A 381 12.618 -14.821 -15.032 1.00 39.93 H new -ATOM 0 HG23 VAL A 381 12.244 -15.669 -16.570 1.00 39.93 H new -ATOM 2858 N GLU A 382 13.611 -11.746 -18.953 1.00 45.61 N -ATOM 2859 CA GLU A 382 14.331 -10.641 -19.572 1.00 48.89 C -ATOM 2860 C GLU A 382 13.563 -9.332 -19.650 1.00 47.73 C -ATOM 2861 O GLU A 382 14.149 -8.256 -19.519 1.00 48.86 O -ATOM 2862 CB GLU A 382 14.794 -11.029 -20.980 1.00 52.22 C -ATOM 2863 CG GLU A 382 15.847 -12.123 -21.003 1.00 57.15 C -ATOM 2864 CD GLU A 382 16.437 -12.333 -22.385 1.00 59.90 C -ATOM 2865 OE1 GLU A 382 15.679 -12.664 -23.325 1.00 61.92 O -ATOM 2866 OE2 GLU A 382 17.665 -12.162 -22.528 1.00 62.92 O -ATOM 0 H GLU A 382 13.249 -12.422 -19.595 1.00 45.61 H new -ATOM 0 HA GLU A 382 15.185 -10.457 -18.904 1.00 48.89 H new -ATOM 0 HB2 GLU A 382 13.922 -11.361 -21.563 1.00 52.22 H new -ATOM 0 HB3 GLU A 382 15.196 -10.136 -21.482 1.00 52.22 H new -ATOM 0 HG2 GLU A 382 16.653 -11.867 -20.299 1.00 57.15 H new -ATOM 0 HG3 GLU A 382 15.400 -13.065 -20.652 1.00 57.15 H new -ATOM 2867 N GLU A 383 12.259 -9.424 -19.878 1.00 46.43 N -ATOM 2868 CA GLU A 383 11.418 -8.241 -19.986 1.00 45.88 C -ATOM 2869 C GLU A 383 11.612 -7.335 -18.749 1.00 45.32 C -ATOM 2870 O GLU A 383 12.002 -6.170 -18.870 1.00 43.22 O -ATOM 2871 CB GLU A 383 9.964 -8.695 -20.155 1.00 46.45 C -ATOM 2872 CG GLU A 383 8.993 -7.642 -20.652 1.00 47.57 C -ATOM 2873 CD GLU A 383 8.357 -6.856 -19.521 1.00 50.81 C -ATOM 2874 OE1 GLU A 383 7.926 -7.500 -18.532 1.00 49.13 O -ATOM 2875 OE2 GLU A 383 8.283 -5.604 -19.628 1.00 49.93 O -ATOM 0 H GLU A 383 11.771 -10.290 -19.989 1.00 46.43 H new -ATOM 0 HA GLU A 383 11.700 -7.641 -20.864 1.00 45.88 H new -ATOM 0 HB2 GLU A 383 9.945 -9.543 -20.856 1.00 46.45 H new -ATOM 0 HB3 GLU A 383 9.603 -9.070 -19.186 1.00 46.45 H new -ATOM 0 HG2 GLU A 383 9.521 -6.949 -21.324 1.00 47.57 H new -ATOM 0 HG3 GLU A 383 8.204 -8.127 -21.246 1.00 47.57 H new -ATOM 2876 N PRO A 384 11.381 -7.869 -17.543 1.00 44.19 N -ATOM 2877 CA PRO A 384 11.555 -7.047 -16.347 1.00 44.94 C -ATOM 2878 C PRO A 384 12.965 -6.484 -16.241 1.00 46.81 C -ATOM 2879 O PRO A 384 13.150 -5.320 -15.883 1.00 47.04 O -ATOM 2880 CB PRO A 384 11.249 -8.021 -15.211 1.00 44.27 C -ATOM 2881 CG PRO A 384 10.290 -8.965 -15.820 1.00 41.96 C -ATOM 2882 CD PRO A 384 10.880 -9.205 -17.186 1.00 43.51 C -ATOM 0 HA PRO A 384 10.906 -6.159 -16.342 1.00 44.94 H new -ATOM 0 HB2 PRO A 384 12.157 -8.534 -14.861 1.00 44.27 H new -ATOM 0 HB3 PRO A 384 10.815 -7.506 -14.341 1.00 44.27 H new -ATOM 0 HG2 PRO A 384 10.210 -9.897 -15.240 1.00 41.96 H new -ATOM 0 HG3 PRO A 384 9.279 -8.537 -15.882 1.00 41.96 H new -ATOM 0 HD2 PRO A 384 11.686 -9.953 -17.161 1.00 43.51 H new -ATOM 0 HD3 PRO A 384 10.127 -9.567 -17.902 1.00 43.51 H new -ATOM 2883 N GLN A 385 13.964 -7.308 -16.551 1.00 46.90 N -ATOM 2884 CA GLN A 385 15.342 -6.854 -16.462 1.00 47.16 C -ATOM 2885 C GLN A 385 15.649 -5.705 -17.419 1.00 47.25 C -ATOM 2886 O GLN A 385 16.371 -4.773 -17.064 1.00 46.87 O -ATOM 2887 CB GLN A 385 16.310 -8.005 -16.734 1.00 50.09 C -ATOM 2888 CG GLN A 385 16.277 -9.135 -15.718 1.00 54.86 C -ATOM 2889 CD GLN A 385 17.172 -10.295 -16.126 1.00 57.79 C -ATOM 2890 OE1 GLN A 385 17.246 -10.650 -17.311 1.00 60.23 O -ATOM 2891 NE2 GLN A 385 17.847 -10.901 -15.151 1.00 57.64 N -ATOM 0 H GLN A 385 13.848 -8.254 -16.853 1.00 46.90 H new -ATOM 0 HA GLN A 385 15.477 -6.483 -15.435 1.00 47.16 H new -ATOM 0 HB2 GLN A 385 16.089 -8.421 -17.728 1.00 50.09 H new -ATOM 0 HB3 GLN A 385 17.332 -7.601 -16.775 1.00 50.09 H new -ATOM 0 HG2 GLN A 385 16.597 -8.754 -14.737 1.00 54.86 H new -ATOM 0 HG3 GLN A 385 15.243 -9.493 -15.603 1.00 54.86 H new -ATOM 0 HE21 GLN A 385 18.443 -11.676 -15.362 1.00 57.64 H new -ATOM 0 HE22 GLN A 385 17.758 -10.581 -14.208 1.00 57.64 H new -ATOM 2892 N ASN A 386 15.123 -5.774 -18.639 1.00 46.84 N -ATOM 2893 CA ASN A 386 15.388 -4.716 -19.601 1.00 47.11 C -ATOM 2894 C ASN A 386 14.664 -3.437 -19.216 1.00 46.92 C -ATOM 2895 O ASN A 386 15.202 -2.345 -19.366 1.00 47.17 O -ATOM 2896 CB ASN A 386 14.983 -5.150 -21.010 1.00 49.64 C -ATOM 2897 CG ASN A 386 15.954 -6.153 -21.602 1.00 52.08 C -ATOM 2898 OD1 ASN A 386 17.173 -5.988 -21.489 1.00 53.40 O -ATOM 2899 ND2 ASN A 386 15.425 -7.193 -22.242 1.00 53.24 N -ATOM 0 H ASN A 386 14.539 -6.515 -18.969 1.00 46.84 H new -ATOM 0 HA ASN A 386 16.470 -4.517 -19.593 1.00 47.11 H new -ATOM 0 HB2 ASN A 386 13.976 -5.591 -20.981 1.00 49.64 H new -ATOM 0 HB3 ASN A 386 14.928 -4.266 -21.663 1.00 49.64 H new -ATOM 0 HD21 ASN A 386 16.021 -7.881 -22.656 1.00 53.24 H new -ATOM 0 HD22 ASN A 386 14.432 -7.286 -22.309 1.00 53.24 H new -ATOM 2900 N LEU A 387 13.449 -3.574 -18.703 1.00 46.83 N -ATOM 2901 CA LEU A 387 12.686 -2.417 -18.295 1.00 47.53 C -ATOM 2902 C LEU A 387 13.460 -1.654 -17.223 1.00 49.14 C -ATOM 2903 O LEU A 387 13.689 -0.442 -17.348 1.00 46.98 O -ATOM 2904 CB LEU A 387 11.340 -2.844 -17.739 1.00 49.89 C -ATOM 2905 CG LEU A 387 10.335 -1.703 -17.855 1.00 51.05 C -ATOM 2906 CD1 LEU A 387 9.838 -1.674 -19.297 1.00 54.03 C -ATOM 2907 CD2 LEU A 387 9.188 -1.889 -16.891 1.00 51.95 C -ATOM 0 H LEU A 387 12.989 -4.451 -18.566 1.00 46.83 H new -ATOM 0 HA LEU A 387 12.521 -1.770 -19.169 1.00 47.53 H new -ATOM 0 HB2 LEU A 387 10.971 -3.724 -18.286 1.00 49.89 H new -ATOM 0 HB3 LEU A 387 11.448 -3.142 -16.686 1.00 49.89 H new -ATOM 0 HG LEU A 387 10.813 -0.747 -17.596 1.00 51.05 H new -ATOM 0 HD11 LEU A 387 9.108 -0.860 -19.418 1.00 54.03 H new -ATOM 0 HD12 LEU A 387 10.688 -1.507 -19.975 1.00 54.03 H new -ATOM 0 HD13 LEU A 387 9.359 -2.634 -19.540 1.00 54.03 H new -ATOM 0 HD21 LEU A 387 8.480 -1.053 -16.996 1.00 51.95 H new -ATOM 0 HD22 LEU A 387 8.673 -2.835 -17.112 1.00 51.95 H new -ATOM 0 HD23 LEU A 387 9.574 -1.914 -15.861 1.00 51.95 H new -ATOM 2908 N ILE A 388 13.855 -2.377 -16.174 1.00 48.82 N -ATOM 2909 CA ILE A 388 14.618 -1.825 -15.055 1.00 51.04 C -ATOM 2910 C ILE A 388 15.950 -1.205 -15.506 1.00 52.17 C -ATOM 2911 O ILE A 388 16.307 -0.094 -15.107 1.00 51.66 O -ATOM 2912 CB ILE A 388 14.922 -2.939 -14.009 1.00 52.22 C -ATOM 2913 CG1 ILE A 388 13.610 -3.570 -13.541 1.00 52.85 C -ATOM 2914 CG2 ILE A 388 15.695 -2.383 -12.824 1.00 49.41 C -ATOM 2915 CD1 ILE A 388 12.590 -2.578 -13.044 1.00 54.47 C -ATOM 0 H ILE A 388 13.656 -3.352 -16.079 1.00 48.82 H new -ATOM 0 HA ILE A 388 13.997 -1.033 -14.610 1.00 51.04 H new -ATOM 0 HB ILE A 388 15.548 -3.708 -14.485 1.00 52.22 H new -ATOM 0 HG12 ILE A 388 13.174 -4.141 -14.374 1.00 52.85 H new -ATOM 0 HG13 ILE A 388 13.828 -4.288 -12.737 1.00 52.85 H new -ATOM 0 HG21 ILE A 388 15.895 -3.191 -12.104 1.00 49.41 H new -ATOM 0 HG22 ILE A 388 16.648 -1.960 -13.173 1.00 49.41 H new -ATOM 0 HG23 ILE A 388 15.102 -1.596 -12.336 1.00 49.41 H new -ATOM 0 HD11 ILE A 388 11.682 -3.112 -12.729 1.00 54.47 H new -ATOM 0 HD12 ILE A 388 13.004 -2.023 -12.189 1.00 54.47 H new -ATOM 0 HD13 ILE A 388 12.339 -1.874 -13.851 1.00 54.47 H new -ATOM 2916 N LYS A 389 16.694 -1.934 -16.328 1.00 53.79 N -ATOM 2917 CA LYS A 389 17.974 -1.441 -16.819 1.00 55.12 C -ATOM 2918 C LYS A 389 17.787 -0.125 -17.562 1.00 56.22 C -ATOM 2919 O LYS A 389 18.559 0.810 -17.373 1.00 55.85 O -ATOM 2920 CB LYS A 389 18.622 -2.471 -17.747 1.00 56.04 C -ATOM 2921 CG LYS A 389 19.984 -2.052 -18.305 1.00 57.69 C -ATOM 0 H LYS A 389 16.441 -2.843 -16.660 1.00 53.79 H new -ATOM 0 HA LYS A 389 18.634 -1.273 -15.955 1.00 55.12 H new -ATOM 0 HB2 LYS A 389 18.740 -3.417 -17.199 1.00 56.04 H new -ATOM 0 HB3 LYS A 389 17.940 -2.669 -18.587 1.00 56.04 H new -ATOM 2922 N GLN A 390 16.758 -0.050 -18.403 1.00 57.60 N -ATOM 2923 CA GLN A 390 16.501 1.165 -19.166 1.00 58.76 C -ATOM 2924 C GLN A 390 16.188 2.329 -18.254 1.00 57.39 C -ATOM 2925 O GLN A 390 16.966 3.263 -18.138 1.00 57.47 O -ATOM 2926 CB GLN A 390 15.318 0.987 -20.120 1.00 62.65 C -ATOM 2927 CG GLN A 390 15.558 0.089 -21.313 1.00 68.76 C -ATOM 2928 CD GLN A 390 14.458 0.242 -22.350 1.00 72.33 C -ATOM 2929 OE1 GLN A 390 13.278 0.044 -22.050 1.00 76.07 O -ATOM 2930 NE2 GLN A 390 14.837 0.607 -23.574 1.00 73.47 N -ATOM 0 H GLN A 390 16.109 -0.793 -18.568 1.00 57.60 H new -ATOM 0 HA GLN A 390 17.417 1.370 -19.740 1.00 58.76 H new -ATOM 0 HB2 GLN A 390 14.469 0.584 -19.548 1.00 62.65 H new -ATOM 0 HB3 GLN A 390 15.017 1.979 -20.488 1.00 62.65 H new -ATOM 0 HG2 GLN A 390 16.530 0.331 -21.768 1.00 68.76 H new -ATOM 0 HG3 GLN A 390 15.610 -0.959 -20.982 1.00 68.76 H new -ATOM 0 HE21 GLN A 390 14.153 0.731 -24.293 1.00 73.47 H new -ATOM 0 HE22 GLN A 390 15.805 0.757 -23.774 1.00 73.47 H new -ATOM 2931 N ASN A 391 15.028 2.245 -17.614 1.00 56.54 N -ATOM 2932 CA ASN A 391 14.528 3.268 -16.716 1.00 55.57 C -ATOM 2933 C ASN A 391 15.444 3.731 -15.596 1.00 54.32 C -ATOM 2934 O ASN A 391 15.262 4.823 -15.073 1.00 54.21 O -ATOM 2935 CB ASN A 391 13.196 2.805 -16.151 1.00 57.37 C -ATOM 2936 CG ASN A 391 12.148 2.655 -17.232 1.00 59.75 C -ATOM 2937 OD1 ASN A 391 11.713 3.646 -17.817 1.00 61.84 O -ATOM 2938 ND2 ASN A 391 11.750 1.416 -17.521 1.00 59.55 N -ATOM 0 H ASN A 391 14.412 1.463 -17.707 1.00 56.54 H new -ATOM 0 HA ASN A 391 14.437 4.168 -17.341 1.00 55.57 H new -ATOM 0 HB2 ASN A 391 13.331 1.843 -15.635 1.00 57.37 H new -ATOM 0 HB3 ASN A 391 12.846 3.527 -15.399 1.00 57.37 H new -ATOM 0 HD21 ASN A 391 11.071 1.264 -18.239 1.00 59.55 H new -ATOM 0 HD22 ASN A 391 12.130 0.639 -17.020 1.00 59.55 H new -ATOM 2939 N CYS A 392 16.422 2.925 -15.209 1.00 53.63 N -ATOM 2940 CA CYS A 392 17.323 3.378 -14.162 1.00 53.31 C -ATOM 2941 C CYS A 392 18.419 4.198 -14.807 1.00 53.28 C -ATOM 2942 O CYS A 392 18.990 5.097 -14.176 1.00 52.60 O -ATOM 2943 CB CYS A 392 17.931 2.210 -13.383 1.00 52.53 C -ATOM 2944 SG CYS A 392 16.904 1.610 -12.004 1.00 54.04 S -ATOM 0 H CYS A 392 16.604 2.013 -15.577 1.00 53.63 H new -ATOM 0 HA CYS A 392 16.754 3.982 -13.440 1.00 53.31 H new -ATOM 0 HB2 CYS A 392 18.113 1.377 -14.078 1.00 52.53 H new -ATOM 0 HB3 CYS A 392 18.910 2.519 -12.988 1.00 52.53 H new -ATOM 2945 N GLU A 393 18.705 3.889 -16.070 1.00 51.76 N -ATOM 2946 CA GLU A 393 19.725 4.613 -16.812 1.00 52.36 C -ATOM 2947 C GLU A 393 19.153 5.997 -17.085 1.00 53.15 C -ATOM 2948 O GLU A 393 19.858 7.002 -17.011 1.00 54.35 O -ATOM 2949 CB GLU A 393 20.042 3.900 -18.132 1.00 52.87 C -ATOM 0 H GLU A 393 18.254 3.160 -16.585 1.00 51.76 H new -ATOM 0 HA GLU A 393 20.663 4.671 -16.241 1.00 52.36 H new -ATOM 2950 N LEU A 394 17.861 6.038 -17.387 1.00 52.91 N -ATOM 2951 CA LEU A 394 17.171 7.293 -17.649 1.00 53.69 C -ATOM 2952 C LEU A 394 17.085 8.117 -16.354 1.00 54.43 C -ATOM 2953 O LEU A 394 17.321 9.332 -16.358 1.00 56.02 O -ATOM 2954 CB LEU A 394 15.762 7.009 -18.175 1.00 54.30 C -ATOM 2955 CG LEU A 394 14.962 8.215 -18.671 1.00 53.84 C -ATOM 2956 CD1 LEU A 394 15.592 8.694 -19.968 1.00 53.83 C -ATOM 2957 CD2 LEU A 394 13.500 7.838 -18.890 1.00 50.97 C -ATOM 0 H LEU A 394 17.280 5.227 -17.455 1.00 52.91 H new -ATOM 0 HA LEU A 394 17.731 7.863 -18.405 1.00 53.69 H new -ATOM 0 HB2 LEU A 394 15.842 6.286 -19.000 1.00 54.30 H new -ATOM 0 HB3 LEU A 394 15.188 6.521 -17.374 1.00 54.30 H new -ATOM 0 HG LEU A 394 14.985 9.019 -17.920 1.00 53.84 H new -ATOM 0 HD11 LEU A 394 15.035 9.563 -20.348 1.00 53.83 H new -ATOM 0 HD12 LEU A 394 16.638 8.981 -19.784 1.00 53.83 H new -ATOM 0 HD13 LEU A 394 15.560 7.885 -20.712 1.00 53.83 H new -ATOM 0 HD21 LEU A 394 12.943 8.717 -19.246 1.00 50.97 H new -ATOM 0 HD22 LEU A 394 13.436 7.036 -19.640 1.00 50.97 H new -ATOM 0 HD23 LEU A 394 13.065 7.488 -17.942 1.00 50.97 H new -ATOM 2958 N PHE A 395 16.741 7.451 -15.254 1.00 52.89 N -ATOM 2959 CA PHE A 395 16.627 8.107 -13.956 1.00 52.04 C -ATOM 2960 C PHE A 395 17.933 8.782 -13.578 1.00 54.06 C -ATOM 2961 O PHE A 395 17.946 9.936 -13.173 1.00 53.61 O -ATOM 2962 CB PHE A 395 16.266 7.085 -12.884 1.00 49.91 C -ATOM 2963 CG PHE A 395 16.376 7.609 -11.482 1.00 47.44 C -ATOM 2964 CD1 PHE A 395 15.401 8.462 -10.960 1.00 45.31 C -ATOM 2965 CD2 PHE A 395 17.480 7.274 -10.689 1.00 46.91 C -ATOM 2966 CE1 PHE A 395 15.517 8.985 -9.671 1.00 46.71 C -ATOM 2967 CE2 PHE A 395 17.615 7.788 -9.390 1.00 47.50 C -ATOM 2968 CZ PHE A 395 16.628 8.650 -8.876 1.00 48.56 C -ATOM 0 H PHE A 395 16.540 6.472 -15.238 1.00 52.89 H new -ATOM 0 HA PHE A 395 15.836 8.868 -14.026 1.00 52.04 H new -ATOM 0 HB2 PHE A 395 15.237 6.737 -13.055 1.00 49.91 H new -ATOM 0 HB3 PHE A 395 16.923 6.209 -12.990 1.00 49.91 H new -ATOM 0 HD1 PHE A 395 14.528 8.726 -11.575 1.00 45.31 H new -ATOM 0 HD2 PHE A 395 18.251 6.599 -11.089 1.00 46.91 H new -ATOM 0 HE1 PHE A 395 14.741 9.658 -9.278 1.00 46.71 H new -ATOM 0 HE2 PHE A 395 18.488 7.519 -8.777 1.00 47.50 H new -ATOM 0 HZ PHE A 395 16.725 9.059 -7.859 1.00 48.56 H new -ATOM 2969 N GLU A 396 19.030 8.046 -13.706 1.00 56.75 N -ATOM 2970 CA GLU A 396 20.344 8.561 -13.378 1.00 59.55 C -ATOM 2971 C GLU A 396 20.688 9.821 -14.166 1.00 61.50 C -ATOM 2972 O GLU A 396 21.425 10.689 -13.685 1.00 62.40 O -ATOM 2973 CB GLU A 396 21.401 7.505 -13.670 1.00 62.98 C -ATOM 2974 CG GLU A 396 21.432 6.345 -12.701 1.00 67.21 C -ATOM 2975 CD GLU A 396 22.417 5.284 -13.142 1.00 69.26 C -ATOM 2976 OE1 GLU A 396 23.585 5.642 -13.428 1.00 68.19 O -ATOM 2977 OE2 GLU A 396 22.021 4.097 -13.203 1.00 71.53 O -ATOM 0 H GLU A 396 19.030 7.101 -14.032 1.00 56.75 H new -ATOM 0 HA GLU A 396 20.329 8.816 -12.308 1.00 59.55 H new -ATOM 0 HB2 GLU A 396 21.234 7.112 -14.684 1.00 62.98 H new -ATOM 0 HB3 GLU A 396 22.389 7.988 -13.671 1.00 62.98 H new -ATOM 0 HG2 GLU A 396 21.705 6.708 -11.699 1.00 67.21 H new -ATOM 0 HG3 GLU A 396 20.427 5.905 -12.620 1.00 67.21 H new -ATOM 2978 N GLN A 397 20.160 9.917 -15.380 1.00 61.70 N -ATOM 2979 CA GLN A 397 20.441 11.061 -16.231 1.00 61.58 C -ATOM 2980 C GLN A 397 19.541 12.262 -15.922 1.00 59.12 C -ATOM 2981 O GLN A 397 20.018 13.394 -15.824 1.00 59.76 O -ATOM 2982 CB GLN A 397 20.310 10.650 -17.708 1.00 64.12 C -ATOM 2983 CG GLN A 397 20.782 11.713 -18.700 1.00 69.90 C -ATOM 2984 CD GLN A 397 20.735 11.254 -20.158 1.00 73.09 C -ATOM 2985 OE1 GLN A 397 19.682 10.852 -20.666 1.00 75.01 O -ATOM 2986 NE2 GLN A 397 21.883 11.322 -20.838 1.00 73.55 N -ATOM 0 H GLN A 397 19.552 9.234 -15.785 1.00 61.70 H new -ATOM 0 HA GLN A 397 21.472 11.383 -16.025 1.00 61.58 H new -ATOM 0 HB2 GLN A 397 20.888 9.729 -17.873 1.00 64.12 H new -ATOM 0 HB3 GLN A 397 19.257 10.411 -17.918 1.00 64.12 H new -ATOM 0 HG2 GLN A 397 20.157 12.611 -18.587 1.00 69.90 H new -ATOM 0 HG3 GLN A 397 21.813 12.005 -18.449 1.00 69.90 H new -ATOM 0 HE21 GLN A 397 21.913 11.041 -21.797 1.00 73.55 H new -ATOM 0 HE22 GLN A 397 22.712 11.654 -20.388 1.00 73.55 H new -ATOM 2987 N LEU A 398 18.252 12.011 -15.727 1.00 55.80 N -ATOM 2988 CA LEU A 398 17.303 13.087 -15.467 1.00 53.01 C -ATOM 2989 C LEU A 398 17.111 13.558 -14.025 1.00 52.12 C -ATOM 2990 O LEU A 398 16.768 14.719 -13.794 1.00 52.38 O -ATOM 2991 CB LEU A 398 15.936 12.700 -16.015 1.00 51.97 C -ATOM 2992 CG LEU A 398 15.810 12.287 -17.481 1.00 52.82 C -ATOM 2993 CD1 LEU A 398 14.349 11.939 -17.753 1.00 51.17 C -ATOM 2994 CD2 LEU A 398 16.281 13.398 -18.400 1.00 50.43 C -ATOM 0 H LEU A 398 17.849 11.096 -15.743 1.00 55.80 H new -ATOM 0 HA LEU A 398 17.770 13.944 -15.974 1.00 53.01 H new -ATOM 0 HB2 LEU A 398 15.557 11.868 -15.403 1.00 51.97 H new -ATOM 0 HB3 LEU A 398 15.260 13.553 -15.852 1.00 51.97 H new -ATOM 0 HG LEU A 398 16.447 11.412 -17.679 1.00 52.82 H new -ATOM 0 HD11 LEU A 398 14.233 11.638 -18.805 1.00 51.17 H new -ATOM 0 HD12 LEU A 398 14.041 11.110 -17.099 1.00 51.17 H new -ATOM 0 HD13 LEU A 398 13.719 12.818 -17.552 1.00 51.17 H new -ATOM 0 HD21 LEU A 398 16.180 13.076 -19.447 1.00 50.43 H new -ATOM 0 HD22 LEU A 398 15.669 14.297 -18.233 1.00 50.43 H new -ATOM 0 HD23 LEU A 398 17.336 13.628 -18.188 1.00 50.43 H new -ATOM 2995 N GLY A 399 17.310 12.675 -13.053 1.00 49.70 N -ATOM 2996 CA GLY A 399 17.091 13.065 -11.673 1.00 46.78 C -ATOM 2997 C GLY A 399 15.631 12.789 -11.394 1.00 46.66 C -ATOM 2998 O GLY A 399 14.857 12.604 -12.322 1.00 48.18 O -ATOM 0 H GLY A 399 17.608 11.730 -13.189 1.00 49.70 H new -ATOM 0 HA2 GLY A 399 17.738 12.491 -10.993 1.00 46.78 H new -ATOM 0 HA3 GLY A 399 17.328 14.128 -11.521 1.00 46.78 H new -ATOM 2999 N GLU A 400 15.229 12.791 -10.136 1.00 46.92 N -ATOM 3000 CA GLU A 400 13.850 12.478 -9.797 1.00 47.94 C -ATOM 3001 C GLU A 400 12.727 13.305 -10.420 1.00 48.20 C -ATOM 3002 O GLU A 400 11.825 12.752 -11.061 1.00 48.57 O -ATOM 3003 CB GLU A 400 13.679 12.478 -8.279 1.00 49.32 C -ATOM 3004 CG GLU A 400 12.242 12.235 -7.852 1.00 52.43 C -ATOM 3005 CD GLU A 400 12.137 11.860 -6.402 1.00 53.91 C -ATOM 3006 OE1 GLU A 400 12.579 10.746 -6.060 1.00 55.42 O -ATOM 3007 OE2 GLU A 400 11.623 12.677 -5.607 1.00 54.99 O -ATOM 0 H GLU A 400 15.817 12.999 -9.355 1.00 46.92 H new -ATOM 0 HA GLU A 400 13.718 11.488 -10.258 1.00 47.94 H new -ATOM 0 HB2 GLU A 400 14.324 11.702 -7.841 1.00 49.32 H new -ATOM 0 HB3 GLU A 400 14.019 13.443 -7.876 1.00 49.32 H new -ATOM 0 HG2 GLU A 400 11.648 13.142 -8.038 1.00 52.43 H new -ATOM 0 HG3 GLU A 400 11.809 11.434 -8.469 1.00 52.43 H new -ATOM 3008 N TYR A 401 12.762 14.617 -10.204 1.00 48.48 N -ATOM 3009 CA TYR A 401 11.736 15.514 -10.728 1.00 46.88 C -ATOM 3010 C TYR A 401 11.488 15.316 -12.220 1.00 44.71 C -ATOM 3011 O TYR A 401 10.350 15.116 -12.649 1.00 42.91 O -ATOM 3012 CB TYR A 401 12.119 16.973 -10.453 1.00 50.00 C -ATOM 3013 CG TYR A 401 11.133 17.975 -11.016 1.00 52.55 C -ATOM 3014 CD1 TYR A 401 9.825 18.044 -10.538 1.00 54.15 C -ATOM 3015 CD2 TYR A 401 11.500 18.833 -12.050 1.00 54.56 C -ATOM 3016 CE1 TYR A 401 8.903 18.946 -11.084 1.00 57.16 C -ATOM 3017 CE2 TYR A 401 10.588 19.735 -12.601 1.00 57.01 C -ATOM 3018 CZ TYR A 401 9.295 19.782 -12.116 1.00 57.24 C -ATOM 3019 OH TYR A 401 8.394 20.649 -12.686 1.00 59.91 O -ATOM 0 H TYR A 401 13.479 15.075 -9.678 1.00 48.48 H new -ATOM 0 HA TYR A 401 10.799 15.268 -10.206 1.00 46.88 H new -ATOM 0 HB2 TYR A 401 12.201 17.123 -9.366 1.00 50.00 H new -ATOM 0 HB3 TYR A 401 13.113 17.169 -10.881 1.00 50.00 H new -ATOM 0 HD1 TYR A 401 9.512 17.379 -9.719 1.00 54.15 H new -ATOM 0 HD2 TYR A 401 12.528 18.799 -12.440 1.00 54.56 H new -ATOM 0 HE1 TYR A 401 7.875 18.990 -10.696 1.00 57.16 H new -ATOM 0 HE2 TYR A 401 10.897 20.405 -13.417 1.00 57.01 H new -ATOM 0 HH TYR A 401 8.846 21.172 -13.409 1.00 59.91 H new -ATOM 3020 N LYS A 402 12.546 15.369 -13.014 1.00 43.61 N -ATOM 3021 CA LYS A 402 12.390 15.181 -14.445 1.00 45.89 C -ATOM 3022 C LYS A 402 11.911 13.772 -14.782 1.00 47.53 C -ATOM 3023 O LYS A 402 11.116 13.590 -15.709 1.00 49.18 O -ATOM 3024 CB LYS A 402 13.693 15.489 -15.182 1.00 45.38 C -ATOM 3025 CG LYS A 402 13.933 16.992 -15.414 1.00 45.28 C -ATOM 0 H LYS A 402 13.483 15.534 -12.706 1.00 43.61 H new -ATOM 0 HA LYS A 402 11.618 15.889 -14.783 1.00 45.89 H new -ATOM 0 HB2 LYS A 402 14.535 15.077 -14.607 1.00 45.38 H new -ATOM 0 HB3 LYS A 402 13.685 14.974 -16.154 1.00 45.38 H new -ATOM 3026 N PHE A 403 12.365 12.774 -14.027 1.00 46.42 N -ATOM 3027 CA PHE A 403 11.941 11.411 -14.302 1.00 45.19 C -ATOM 3028 C PHE A 403 10.439 11.294 -14.075 1.00 43.68 C -ATOM 3029 O PHE A 403 9.736 10.669 -14.864 1.00 43.34 O -ATOM 3030 CB PHE A 403 12.687 10.427 -13.403 1.00 47.36 C -ATOM 3031 CG PHE A 403 12.405 8.988 -13.713 1.00 47.85 C -ATOM 3032 CD1 PHE A 403 12.724 8.455 -14.958 1.00 47.64 C -ATOM 3033 CD2 PHE A 403 11.875 8.143 -12.736 1.00 49.38 C -ATOM 3034 CE1 PHE A 403 12.528 7.106 -15.221 1.00 46.92 C -ATOM 3035 CE2 PHE A 403 11.677 6.784 -12.996 1.00 47.18 C -ATOM 3036 CZ PHE A 403 12.007 6.269 -14.240 1.00 45.29 C -ATOM 0 H PHE A 403 12.995 12.879 -13.258 1.00 46.42 H new -ATOM 0 HA PHE A 403 12.173 11.166 -15.349 1.00 45.19 H new -ATOM 0 HB2 PHE A 403 13.768 10.607 -13.497 1.00 47.36 H new -ATOM 0 HB3 PHE A 403 12.417 10.626 -12.355 1.00 47.36 H new -ATOM 0 HD1 PHE A 403 13.135 9.109 -15.741 1.00 47.64 H new -ATOM 0 HD2 PHE A 403 11.610 8.552 -11.750 1.00 49.38 H new -ATOM 0 HE1 PHE A 403 12.786 6.697 -16.209 1.00 46.92 H new -ATOM 0 HE2 PHE A 403 11.262 6.127 -12.218 1.00 47.18 H new -ATOM 0 HZ PHE A 403 11.857 5.200 -14.451 1.00 45.29 H new -ATOM 3037 N GLN A 404 9.944 11.894 -13.000 1.00 42.08 N -ATOM 3038 CA GLN A 404 8.507 11.846 -12.729 1.00 42.14 C -ATOM 3039 C GLN A 404 7.741 12.534 -13.853 1.00 41.88 C -ATOM 3040 O GLN A 404 6.656 12.084 -14.241 1.00 43.03 O -ATOM 3041 CB GLN A 404 8.168 12.536 -11.401 1.00 41.69 C -ATOM 3042 CG GLN A 404 8.692 11.829 -10.177 1.00 44.19 C -ATOM 3043 CD GLN A 404 8.401 12.590 -8.899 1.00 45.33 C -ATOM 3044 OE1 GLN A 404 8.592 13.793 -8.839 1.00 45.78 O -ATOM 3045 NE2 GLN A 404 7.952 11.884 -7.866 1.00 46.32 N -ATOM 0 H GLN A 404 10.487 12.398 -12.328 1.00 42.08 H new -ATOM 0 HA GLN A 404 8.214 10.788 -12.664 1.00 42.14 H new -ATOM 0 HB2 GLN A 404 8.573 13.558 -11.420 1.00 41.69 H new -ATOM 0 HB3 GLN A 404 7.075 12.625 -11.317 1.00 41.69 H new -ATOM 0 HG2 GLN A 404 8.241 10.828 -10.115 1.00 44.19 H new -ATOM 0 HG3 GLN A 404 9.778 11.687 -10.276 1.00 44.19 H new -ATOM 0 HE21 GLN A 404 7.757 12.338 -6.997 1.00 46.32 H new -ATOM 0 HE22 GLN A 404 7.809 10.899 -7.958 1.00 46.32 H new -ATOM 3046 N ASN A 405 8.293 13.629 -14.375 1.00 41.81 N -ATOM 3047 CA ASN A 405 7.616 14.342 -15.454 1.00 41.17 C -ATOM 3048 C ASN A 405 7.521 13.419 -16.658 1.00 39.28 C -ATOM 3049 O ASN A 405 6.474 13.313 -17.294 1.00 37.32 O -ATOM 3050 CB ASN A 405 8.356 15.635 -15.815 1.00 42.83 C -ATOM 3051 CG ASN A 405 8.254 16.705 -14.719 1.00 45.55 C -ATOM 3052 OD1 ASN A 405 7.302 16.727 -13.936 1.00 46.66 O -ATOM 3053 ND2 ASN A 405 9.232 17.603 -14.677 1.00 46.49 N -ATOM 0 H ASN A 405 9.164 14.024 -14.084 1.00 41.81 H new -ATOM 0 HA ASN A 405 6.607 14.630 -15.125 1.00 41.17 H new -ATOM 0 HB2 ASN A 405 9.416 15.406 -16.000 1.00 42.83 H new -ATOM 0 HB3 ASN A 405 7.946 16.037 -16.753 1.00 42.83 H new -ATOM 0 HD21 ASN A 405 9.213 18.331 -13.992 1.00 46.49 H new -ATOM 0 HD22 ASN A 405 9.987 17.551 -15.330 1.00 46.49 H new -ATOM 3054 N ALA A 406 8.610 12.721 -16.946 1.00 38.80 N -ATOM 3055 CA ALA A 406 8.627 11.792 -18.064 1.00 38.76 C -ATOM 3056 C ALA A 406 7.545 10.726 -17.903 1.00 39.95 C -ATOM 3057 O ALA A 406 6.868 10.364 -18.865 1.00 40.88 O -ATOM 3058 CB ALA A 406 9.981 11.143 -18.162 1.00 39.90 C -ATOM 0 H ALA A 406 9.468 12.779 -16.436 1.00 38.80 H new -ATOM 0 HA ALA A 406 8.422 12.352 -18.988 1.00 38.76 H new -ATOM 0 HB1 ALA A 406 9.991 10.441 -19.009 1.00 39.90 H new -ATOM 0 HB2 ALA A 406 10.748 11.916 -18.318 1.00 39.90 H new -ATOM 0 HB3 ALA A 406 10.195 10.597 -17.231 1.00 39.90 H new -ATOM 3059 N LEU A 407 7.375 10.224 -16.682 1.00 41.19 N -ATOM 3060 CA LEU A 407 6.368 9.203 -16.417 1.00 41.19 C -ATOM 3061 C LEU A 407 4.979 9.804 -16.475 1.00 40.56 C -ATOM 3062 O LEU A 407 4.022 9.133 -16.863 1.00 38.39 O -ATOM 3063 CB LEU A 407 6.621 8.544 -15.050 1.00 42.59 C -ATOM 3064 CG LEU A 407 7.814 7.567 -15.073 1.00 44.27 C -ATOM 3065 CD1 LEU A 407 8.239 7.186 -13.662 1.00 43.17 C -ATOM 3066 CD2 LEU A 407 7.418 6.331 -15.865 1.00 41.75 C -ATOM 0 H LEU A 407 7.908 10.501 -15.882 1.00 41.19 H new -ATOM 0 HA LEU A 407 6.440 8.427 -17.193 1.00 41.19 H new -ATOM 0 HB2 LEU A 407 6.807 9.326 -14.299 1.00 42.59 H new -ATOM 0 HB3 LEU A 407 5.716 8.004 -14.735 1.00 42.59 H new -ATOM 0 HG LEU A 407 8.674 8.057 -15.553 1.00 44.27 H new -ATOM 0 HD11 LEU A 407 9.090 6.490 -13.710 1.00 43.17 H new -ATOM 0 HD12 LEU A 407 8.537 8.091 -13.111 1.00 43.17 H new -ATOM 0 HD13 LEU A 407 7.398 6.702 -13.144 1.00 43.17 H new -ATOM 0 HD21 LEU A 407 8.261 5.625 -15.889 1.00 41.75 H new -ATOM 0 HD22 LEU A 407 6.552 5.851 -15.387 1.00 41.75 H new -ATOM 0 HD23 LEU A 407 7.154 6.622 -16.893 1.00 41.75 H new -ATOM 3067 N LEU A 408 4.873 11.069 -16.077 1.00 42.85 N -ATOM 3068 CA LEU A 408 3.592 11.788 -16.109 1.00 43.76 C -ATOM 3069 C LEU A 408 3.067 11.837 -17.549 1.00 41.32 C -ATOM 3070 O LEU A 408 1.918 11.492 -17.819 1.00 41.50 O -ATOM 3071 CB LEU A 408 3.755 13.224 -15.575 1.00 42.94 C -ATOM 3072 CG LEU A 408 3.336 13.498 -14.120 1.00 48.08 C -ATOM 3073 CD1 LEU A 408 3.577 14.967 -13.786 1.00 48.05 C -ATOM 3074 CD2 LEU A 408 1.856 13.154 -13.902 1.00 47.01 C -ATOM 0 H LEU A 408 5.640 11.611 -15.735 1.00 42.85 H new -ATOM 0 HA LEU A 408 2.877 11.254 -15.466 1.00 43.76 H new -ATOM 0 HB2 LEU A 408 4.813 13.507 -15.682 1.00 42.94 H new -ATOM 0 HB3 LEU A 408 3.176 13.895 -16.226 1.00 42.94 H new -ATOM 0 HG LEU A 408 3.941 12.862 -13.457 1.00 48.08 H new -ATOM 0 HD11 LEU A 408 3.277 15.161 -12.746 1.00 48.05 H new -ATOM 0 HD12 LEU A 408 4.645 15.201 -13.909 1.00 48.05 H new -ATOM 0 HD13 LEU A 408 2.983 15.600 -14.462 1.00 48.05 H new -ATOM 0 HD21 LEU A 408 1.582 13.358 -12.856 1.00 47.01 H new -ATOM 0 HD22 LEU A 408 1.234 13.768 -14.570 1.00 47.01 H new -ATOM 0 HD23 LEU A 408 1.690 12.089 -14.123 1.00 47.01 H new -ATOM 3075 N VAL A 409 3.920 12.268 -18.467 1.00 40.78 N -ATOM 3076 CA VAL A 409 3.544 12.366 -19.872 1.00 43.24 C -ATOM 3077 C VAL A 409 3.132 10.994 -20.415 1.00 43.82 C -ATOM 3078 O VAL A 409 2.123 10.857 -21.124 1.00 43.89 O -ATOM 3079 CB VAL A 409 4.733 12.916 -20.713 1.00 43.62 C -ATOM 3080 CG1 VAL A 409 4.387 12.920 -22.190 1.00 44.24 C -ATOM 3081 CG2 VAL A 409 5.071 14.328 -20.263 1.00 45.34 C -ATOM 0 H VAL A 409 4.859 12.550 -18.269 1.00 40.78 H new -ATOM 0 HA VAL A 409 2.691 13.056 -19.950 1.00 43.24 H new -ATOM 0 HB VAL A 409 5.604 12.262 -20.558 1.00 43.62 H new -ATOM 0 HG11 VAL A 409 5.239 13.311 -22.766 1.00 44.24 H new -ATOM 0 HG12 VAL A 409 4.164 11.894 -22.518 1.00 44.24 H new -ATOM 0 HG13 VAL A 409 3.507 13.558 -22.359 1.00 44.24 H new -ATOM 0 HG21 VAL A 409 5.911 14.712 -20.860 1.00 45.34 H new -ATOM 0 HG22 VAL A 409 4.195 14.978 -20.404 1.00 45.34 H new -ATOM 0 HG23 VAL A 409 5.352 14.317 -19.200 1.00 45.34 H new -ATOM 3082 N ARG A 410 3.917 9.977 -20.063 1.00 43.58 N -ATOM 3083 CA ARG A 410 3.668 8.624 -20.524 1.00 42.49 C -ATOM 3084 C ARG A 410 2.328 8.092 -20.075 1.00 39.65 C -ATOM 3085 O ARG A 410 1.515 7.645 -20.878 1.00 39.38 O -ATOM 3086 CB ARG A 410 4.772 7.688 -20.046 1.00 48.41 C -ATOM 3087 CG ARG A 410 5.360 6.837 -21.175 1.00 55.92 C -ATOM 3088 CD ARG A 410 6.331 5.778 -20.653 1.00 63.33 C -ATOM 3089 NE ARG A 410 7.730 6.032 -20.995 1.00 67.73 N -ATOM 3090 CZ ARG A 410 8.728 5.910 -20.121 1.00 69.81 C -ATOM 3091 NH1 ARG A 410 8.472 5.554 -18.865 1.00 70.46 N -ATOM 3092 NH2 ARG A 410 9.984 6.114 -20.498 1.00 72.61 N -ATOM 0 H ARG A 410 4.716 10.070 -19.469 1.00 43.58 H new -ATOM 0 HA ARG A 410 3.658 8.664 -21.623 1.00 42.49 H new -ATOM 0 HB2 ARG A 410 5.575 8.281 -19.584 1.00 48.41 H new -ATOM 0 HB3 ARG A 410 4.372 7.026 -19.264 1.00 48.41 H new -ATOM 0 HG2 ARG A 410 4.544 6.345 -21.724 1.00 55.92 H new -ATOM 0 HG3 ARG A 410 5.882 7.490 -21.890 1.00 55.92 H new -ATOM 0 HD2 ARG A 410 6.237 5.717 -19.559 1.00 63.33 H new -ATOM 0 HD3 ARG A 410 6.038 4.797 -21.056 1.00 63.33 H new -ATOM 0 HE ARG A 410 7.948 6.311 -21.930 1.00 67.73 H new -ATOM 0 HH11 ARG A 410 7.531 5.378 -18.577 1.00 70.46 H new -ATOM 0 HH12 ARG A 410 9.221 5.462 -18.209 1.00 70.46 H new -ATOM 0 HH21 ARG A 410 10.188 6.362 -21.445 1.00 72.61 H new -ATOM 0 HH22 ARG A 410 10.727 6.020 -19.835 1.00 72.61 H new -ATOM 3093 N TYR A 411 2.076 8.147 -18.785 1.00 38.53 N -ATOM 3094 CA TYR A 411 0.828 7.626 -18.311 1.00 38.96 C -ATOM 3095 C TYR A 411 -0.424 8.358 -18.760 1.00 40.48 C -ATOM 3096 O TYR A 411 -1.450 7.713 -19.028 1.00 40.07 O -ATOM 3097 CB TYR A 411 0.874 7.481 -16.794 1.00 38.53 C -ATOM 3098 CG TYR A 411 1.387 6.106 -16.429 1.00 37.09 C -ATOM 3099 CD1 TYR A 411 2.741 5.777 -16.585 1.00 33.69 C -ATOM 3100 CD2 TYR A 411 0.496 5.099 -16.046 1.00 34.63 C -ATOM 3101 CE1 TYR A 411 3.188 4.485 -16.378 1.00 34.87 C -ATOM 3102 CE2 TYR A 411 0.928 3.811 -15.841 1.00 35.84 C -ATOM 3103 CZ TYR A 411 2.272 3.510 -16.016 1.00 35.55 C -ATOM 3104 OH TYR A 411 2.675 2.217 -15.891 1.00 39.98 O -ATOM 0 H TYR A 411 2.685 8.526 -18.088 1.00 38.53 H new -ATOM 0 HA TYR A 411 0.728 6.643 -18.794 1.00 38.96 H new -ATOM 0 HB2 TYR A 411 1.527 8.254 -16.361 1.00 38.53 H new -ATOM 0 HB3 TYR A 411 -0.130 7.633 -16.370 1.00 38.53 H new -ATOM 0 HD1 TYR A 411 3.458 6.558 -16.876 1.00 33.69 H new -ATOM 0 HD2 TYR A 411 -0.568 5.342 -15.907 1.00 34.63 H new -ATOM 0 HE1 TYR A 411 4.252 4.235 -16.499 1.00 34.87 H new -ATOM 0 HE2 TYR A 411 0.217 3.027 -15.542 1.00 35.84 H new -ATOM 0 HH TYR A 411 3.042 1.896 -16.764 1.00 39.98 H new -ATOM 3105 N THR A 412 -0.355 9.687 -18.853 1.00 39.38 N -ATOM 3106 CA THR A 412 -1.524 10.455 -19.287 1.00 40.54 C -ATOM 3107 C THR A 412 -1.870 10.058 -20.719 1.00 38.33 C -ATOM 3108 O THR A 412 -3.042 9.914 -21.066 1.00 39.88 O -ATOM 3109 CB THR A 412 -1.286 11.996 -19.218 1.00 42.03 C -ATOM 3110 OG1 THR A 412 -0.891 12.363 -17.886 1.00 38.97 O -ATOM 3111 CG2 THR A 412 -2.581 12.745 -19.588 1.00 38.41 C -ATOM 0 H THR A 412 0.457 10.231 -18.644 1.00 39.38 H new -ATOM 0 HA THR A 412 -2.353 10.223 -18.602 1.00 40.54 H new -ATOM 0 HB THR A 412 -0.492 12.268 -19.929 1.00 42.03 H new -ATOM 0 HG1 THR A 412 0.065 12.110 -17.740 1.00 38.97 H new -ATOM 0 HG21 THR A 412 -2.405 13.830 -19.537 1.00 38.41 H new -ATOM 0 HG22 THR A 412 -2.885 12.471 -20.609 1.00 38.41 H new -ATOM 0 HG23 THR A 412 -3.379 12.470 -18.882 1.00 38.41 H new -ATOM 3112 N LYS A 413 -0.850 9.876 -21.548 1.00 38.59 N -ATOM 3113 CA LYS A 413 -1.077 9.464 -22.929 1.00 38.91 C -ATOM 3114 C LYS A 413 -1.648 8.055 -22.974 1.00 39.34 C -ATOM 3115 O LYS A 413 -2.375 7.714 -23.910 1.00 41.82 O -ATOM 3116 CB LYS A 413 0.221 9.492 -23.739 1.00 38.46 C -ATOM 3117 CG LYS A 413 0.734 10.878 -24.043 1.00 40.40 C -ATOM 3118 CD LYS A 413 1.918 10.834 -24.995 1.00 42.04 C -ATOM 3119 CE LYS A 413 2.482 12.228 -25.192 1.00 45.62 C -ATOM 3120 NZ LYS A 413 3.456 12.268 -26.333 1.00 51.44 N -ATOM 0 H LYS A 413 0.110 10.002 -21.299 1.00 38.59 H new -ATOM 0 HA LYS A 413 -1.791 10.175 -23.370 1.00 38.91 H new -ATOM 0 HB2 LYS A 413 0.996 8.940 -23.187 1.00 38.46 H new -ATOM 0 HB3 LYS A 413 0.059 8.958 -24.687 1.00 38.46 H new -ATOM 0 HG2 LYS A 413 -0.073 11.481 -24.485 1.00 40.40 H new -ATOM 0 HG3 LYS A 413 1.031 11.375 -23.108 1.00 40.40 H new -ATOM 0 HD2 LYS A 413 2.696 10.168 -24.594 1.00 42.04 H new -ATOM 0 HD3 LYS A 413 1.605 10.416 -25.963 1.00 42.04 H new -ATOM 0 HE2 LYS A 413 1.661 12.934 -25.383 1.00 45.62 H new -ATOM 0 HE3 LYS A 413 2.981 12.558 -24.269 1.00 45.62 H new -ATOM 0 HZ1 LYS A 413 3.314 13.104 -26.864 1.00 51.44 H new -ATOM 0 HZ2 LYS A 413 4.390 12.255 -25.975 1.00 51.44 H new -ATOM 0 HZ3 LYS A 413 3.314 11.472 -26.921 1.00 51.44 H new -ATOM 3121 N LYS A 414 -1.329 7.233 -21.971 1.00 37.09 N -ATOM 3122 CA LYS A 414 -1.840 5.861 -21.950 1.00 34.83 C -ATOM 3123 C LYS A 414 -3.289 5.846 -21.570 1.00 34.58 C -ATOM 3124 O LYS A 414 -4.084 5.186 -22.217 1.00 31.80 O -ATOM 3125 CB LYS A 414 -1.110 4.970 -20.929 1.00 37.68 C -ATOM 3126 CG LYS A 414 0.329 4.656 -21.240 1.00 41.29 C -ATOM 3127 CD LYS A 414 0.940 3.835 -20.124 1.00 44.11 C -ATOM 3128 CE LYS A 414 2.360 3.528 -20.487 1.00 47.21 C -ATOM 3129 NZ LYS A 414 2.859 2.353 -19.771 1.00 53.32 N -ATOM 0 H LYS A 414 -0.746 7.480 -21.197 1.00 37.09 H new -ATOM 0 HA LYS A 414 -1.678 5.469 -22.965 1.00 34.83 H new -ATOM 0 HB2 LYS A 414 -1.153 5.461 -19.946 1.00 37.68 H new -ATOM 0 HB3 LYS A 414 -1.661 4.022 -20.839 1.00 37.68 H new -ATOM 0 HG2 LYS A 414 0.395 4.104 -22.189 1.00 41.29 H new -ATOM 0 HG3 LYS A 414 0.896 5.590 -21.371 1.00 41.29 H new -ATOM 0 HD2 LYS A 414 0.899 4.389 -19.174 1.00 44.11 H new -ATOM 0 HD3 LYS A 414 0.372 2.904 -19.978 1.00 44.11 H new -ATOM 0 HE2 LYS A 414 2.433 3.356 -21.571 1.00 47.21 H new -ATOM 0 HE3 LYS A 414 2.994 4.396 -20.255 1.00 47.21 H new -ATOM 0 HZ1 LYS A 414 3.830 2.226 -19.974 1.00 53.32 H new -ATOM 0 HZ2 LYS A 414 2.739 2.486 -18.787 1.00 53.32 H new -ATOM 0 HZ3 LYS A 414 2.349 1.543 -20.062 1.00 53.32 H new -ATOM 3130 N VAL A 415 -3.620 6.563 -20.491 1.00 33.46 N -ATOM 3131 CA VAL A 415 -4.979 6.585 -19.975 1.00 34.03 C -ATOM 3132 C VAL A 415 -5.440 8.019 -19.641 1.00 37.29 C -ATOM 3133 O VAL A 415 -5.637 8.364 -18.463 1.00 35.58 O -ATOM 3134 CB VAL A 415 -5.040 5.686 -18.719 1.00 33.56 C -ATOM 3135 CG1 VAL A 415 -5.000 4.217 -19.133 1.00 31.50 C -ATOM 3136 CG2 VAL A 415 -3.848 5.989 -17.819 1.00 28.13 C -ATOM 0 H VAL A 415 -2.973 7.123 -19.973 1.00 33.46 H new -ATOM 0 HA VAL A 415 -5.663 6.204 -20.748 1.00 34.03 H new -ATOM 0 HB VAL A 415 -5.975 5.886 -18.175 1.00 33.56 H new -ATOM 0 HG11 VAL A 415 -5.044 3.581 -18.236 1.00 31.50 H new -ATOM 0 HG12 VAL A 415 -5.860 3.995 -19.782 1.00 31.50 H new -ATOM 0 HG13 VAL A 415 -4.067 4.015 -19.680 1.00 31.50 H new -ATOM 0 HG21 VAL A 415 -3.891 5.350 -16.925 1.00 28.13 H new -ATOM 0 HG22 VAL A 415 -2.915 5.791 -18.367 1.00 28.13 H new -ATOM 0 HG23 VAL A 415 -3.877 7.046 -17.515 1.00 28.13 H new -ATOM 3137 N PRO A 416 -5.650 8.858 -20.684 1.00 38.03 N -ATOM 3138 CA PRO A 416 -6.075 10.270 -20.623 1.00 40.08 C -ATOM 3139 C PRO A 416 -7.349 10.587 -19.843 1.00 40.24 C -ATOM 3140 O PRO A 416 -7.489 11.690 -19.334 1.00 41.53 O -ATOM 3141 CB PRO A 416 -6.207 10.676 -22.101 1.00 40.93 C -ATOM 3142 CG PRO A 416 -5.401 9.646 -22.830 1.00 43.81 C -ATOM 3143 CD PRO A 416 -5.696 8.378 -22.072 1.00 38.20 C -ATOM 0 HA PRO A 416 -5.332 10.840 -20.046 1.00 40.08 H new -ATOM 0 HB2 PRO A 416 -7.257 10.672 -22.428 1.00 40.93 H new -ATOM 0 HB3 PRO A 416 -5.819 11.690 -22.277 1.00 40.93 H new -ATOM 0 HG2 PRO A 416 -5.701 9.568 -23.885 1.00 43.81 H new -ATOM 0 HG3 PRO A 416 -4.328 9.886 -22.818 1.00 43.81 H new -ATOM 0 HD2 PRO A 416 -6.678 7.957 -22.333 1.00 38.20 H new -ATOM 0 HD3 PRO A 416 -4.948 7.595 -22.266 1.00 38.20 H new -ATOM 3144 N GLN A 417 -8.267 9.630 -19.742 1.00 41.66 N -ATOM 3145 CA GLN A 417 -9.511 9.851 -19.016 1.00 42.63 C -ATOM 3146 C GLN A 417 -9.377 9.951 -17.485 1.00 45.48 C -ATOM 3147 O GLN A 417 -10.209 10.574 -16.819 1.00 44.97 O -ATOM 3148 CB GLN A 417 -10.509 8.747 -19.357 1.00 43.10 C -ATOM 3149 CG GLN A 417 -10.796 8.595 -20.854 1.00 44.03 C -ATOM 3150 CD GLN A 417 -9.812 7.658 -21.555 1.00 45.61 C -ATOM 3151 OE1 GLN A 417 -8.915 7.084 -20.921 1.00 44.61 O -ATOM 3152 NE2 GLN A 417 -9.980 7.496 -22.873 1.00 43.20 N -ATOM 0 H GLN A 417 -8.175 8.719 -20.143 1.00 41.66 H new -ATOM 0 HA GLN A 417 -9.861 10.839 -19.349 1.00 42.63 H new -ATOM 0 HB2 GLN A 417 -10.126 7.791 -18.971 1.00 43.10 H new -ATOM 0 HB3 GLN A 417 -11.455 8.950 -18.833 1.00 43.10 H new -ATOM 0 HG2 GLN A 417 -11.819 8.213 -20.989 1.00 44.03 H new -ATOM 0 HG3 GLN A 417 -10.757 9.585 -21.332 1.00 44.03 H new -ATOM 0 HE21 GLN A 417 -9.368 6.892 -23.385 1.00 43.20 H new -ATOM 0 HE22 GLN A 417 -10.717 7.978 -23.346 1.00 43.20 H new -ATOM 3153 N VAL A 418 -8.340 9.332 -16.928 1.00 45.86 N -ATOM 3154 CA VAL A 418 -8.136 9.342 -15.488 1.00 45.18 C -ATOM 3155 C VAL A 418 -7.994 10.770 -14.989 1.00 45.97 C -ATOM 3156 O VAL A 418 -7.331 11.594 -15.619 1.00 46.26 O -ATOM 3157 CB VAL A 418 -6.886 8.493 -15.110 1.00 45.11 C -ATOM 3158 CG1 VAL A 418 -6.642 8.545 -13.618 1.00 42.33 C -ATOM 3159 CG2 VAL A 418 -7.101 7.027 -15.556 1.00 44.21 C -ATOM 0 H VAL A 418 -7.645 8.829 -17.442 1.00 45.86 H new -ATOM 0 HA VAL A 418 -9.014 8.891 -15.001 1.00 45.18 H new -ATOM 0 HB VAL A 418 -6.006 8.908 -15.624 1.00 45.11 H new -ATOM 0 HG11 VAL A 418 -5.757 7.941 -13.369 1.00 42.33 H new -ATOM 0 HG12 VAL A 418 -6.472 9.587 -13.310 1.00 42.33 H new -ATOM 0 HG13 VAL A 418 -7.519 8.145 -13.088 1.00 42.33 H new -ATOM 0 HG21 VAL A 418 -6.218 6.429 -15.289 1.00 44.21 H new -ATOM 0 HG22 VAL A 418 -7.988 6.616 -15.052 1.00 44.21 H new -ATOM 0 HG23 VAL A 418 -7.250 6.993 -16.645 1.00 44.21 H new -ATOM 3160 N SER A 419 -8.623 11.055 -13.849 1.00 48.07 N -ATOM 3161 CA SER A 419 -8.594 12.393 -13.260 1.00 47.35 C -ATOM 3162 C SER A 419 -7.189 12.869 -12.972 1.00 47.18 C -ATOM 3163 O SER A 419 -6.339 12.101 -12.519 1.00 46.80 O -ATOM 3164 CB SER A 419 -9.410 12.426 -11.976 1.00 50.13 C -ATOM 3165 OG SER A 419 -8.835 11.586 -11.000 1.00 58.42 O -ATOM 0 H SER A 419 -9.150 10.387 -13.324 1.00 48.07 H new -ATOM 0 HA SER A 419 -9.034 13.074 -14.004 1.00 47.35 H new -ATOM 0 HB2 SER A 419 -9.464 13.457 -11.595 1.00 50.13 H new -ATOM 0 HB3 SER A 419 -10.442 12.105 -12.182 1.00 50.13 H new -ATOM 0 HG SER A 419 -9.383 11.622 -10.164 1.00 58.42 H new -ATOM 3166 N THR A 420 -6.957 14.150 -13.238 1.00 46.05 N -ATOM 3167 CA THR A 420 -5.656 14.764 -13.042 1.00 46.48 C -ATOM 3168 C THR A 420 -5.043 14.576 -11.646 1.00 46.44 C -ATOM 3169 O THR A 420 -3.825 14.457 -11.514 1.00 47.56 O -ATOM 3170 CB THR A 420 -5.727 16.263 -13.424 1.00 44.65 C -ATOM 3171 OG1 THR A 420 -6.116 16.365 -14.797 1.00 47.00 O -ATOM 3172 CG2 THR A 420 -4.389 16.935 -13.278 1.00 43.60 C -ATOM 0 H THR A 420 -7.654 14.776 -13.588 1.00 46.05 H new -ATOM 0 HA THR A 420 -4.967 14.227 -13.711 1.00 46.48 H new -ATOM 0 HB THR A 420 -6.449 16.753 -12.754 1.00 44.65 H new -ATOM 0 HG1 THR A 420 -6.396 17.304 -14.996 1.00 47.00 H new -ATOM 0 HG21 THR A 420 -4.478 17.995 -13.557 1.00 43.60 H new -ATOM 0 HG22 THR A 420 -4.052 16.858 -12.234 1.00 43.60 H new -ATOM 0 HG23 THR A 420 -3.657 16.443 -13.936 1.00 43.60 H new -ATOM 3173 N PRO A 421 -5.868 14.546 -10.587 1.00 46.55 N -ATOM 3174 CA PRO A 421 -5.242 14.358 -9.266 1.00 46.74 C -ATOM 3175 C PRO A 421 -4.667 12.932 -9.108 1.00 45.48 C -ATOM 3176 O PRO A 421 -3.569 12.757 -8.578 1.00 43.84 O -ATOM 3177 CB PRO A 421 -6.384 14.637 -8.283 1.00 45.30 C -ATOM 3178 CG PRO A 421 -7.334 15.495 -9.082 1.00 48.38 C -ATOM 3179 CD PRO A 421 -7.293 14.897 -10.461 1.00 46.46 C -ATOM 0 HA PRO A 421 -4.380 15.021 -9.101 1.00 46.74 H new -ATOM 0 HB2 PRO A 421 -6.864 13.707 -7.946 1.00 45.30 H new -ATOM 0 HB3 PRO A 421 -6.026 15.159 -7.383 1.00 45.30 H new -ATOM 0 HG2 PRO A 421 -8.350 15.469 -8.662 1.00 48.38 H new -ATOM 0 HG3 PRO A 421 -7.016 16.548 -9.090 1.00 48.38 H new -ATOM 0 HD2 PRO A 421 -7.946 14.016 -10.550 1.00 46.46 H new -ATOM 0 HD3 PRO A 421 -7.613 15.613 -11.232 1.00 46.46 H new -ATOM 3180 N THR A 422 -5.413 11.925 -9.568 1.00 44.47 N -ATOM 3181 CA THR A 422 -4.953 10.542 -9.489 1.00 43.59 C -ATOM 3182 C THR A 422 -3.683 10.338 -10.331 1.00 43.68 C -ATOM 3183 O THR A 422 -2.720 9.713 -9.873 1.00 43.03 O -ATOM 3184 CB THR A 422 -6.028 9.555 -9.983 1.00 45.06 C -ATOM 3185 OG1 THR A 422 -7.214 9.694 -9.194 1.00 42.21 O -ATOM 3186 CG2 THR A 422 -5.529 8.112 -9.858 1.00 45.99 C -ATOM 0 H THR A 422 -6.313 12.040 -9.987 1.00 44.47 H new -ATOM 0 HA THR A 422 -4.738 10.342 -8.429 1.00 43.59 H new -ATOM 0 HB THR A 422 -6.243 9.781 -11.038 1.00 45.06 H new -ATOM 0 HG1 THR A 422 -7.864 10.287 -9.670 1.00 42.21 H new -ATOM 0 HG21 THR A 422 -6.308 7.422 -10.215 1.00 45.99 H new -ATOM 0 HG22 THR A 422 -4.620 7.984 -10.465 1.00 45.99 H new -ATOM 0 HG23 THR A 422 -5.300 7.893 -8.805 1.00 45.99 H new -ATOM 3187 N LEU A 423 -3.671 10.873 -11.551 1.00 41.99 N -ATOM 3188 CA LEU A 423 -2.507 10.715 -12.417 1.00 42.16 C -ATOM 3189 C LEU A 423 -1.279 11.328 -11.775 1.00 43.19 C -ATOM 3190 O LEU A 423 -0.224 10.676 -11.715 1.00 43.74 O -ATOM 3191 CB LEU A 423 -2.737 11.340 -13.805 1.00 41.35 C -ATOM 3192 CG LEU A 423 -3.537 10.502 -14.814 1.00 42.99 C -ATOM 3193 CD1 LEU A 423 -3.965 11.350 -15.998 1.00 44.17 C -ATOM 3194 CD2 LEU A 423 -2.693 9.338 -15.291 1.00 44.03 C -ATOM 0 H LEU A 423 -4.424 11.399 -11.947 1.00 41.99 H new -ATOM 0 HA LEU A 423 -2.347 9.635 -12.553 1.00 42.16 H new -ATOM 0 HB2 LEU A 423 -3.256 12.300 -13.668 1.00 41.35 H new -ATOM 0 HB3 LEU A 423 -1.755 11.565 -14.247 1.00 41.35 H new -ATOM 0 HG LEU A 423 -4.441 10.121 -14.316 1.00 42.99 H new -ATOM 0 HD11 LEU A 423 -4.535 10.731 -16.706 1.00 44.17 H new -ATOM 0 HD12 LEU A 423 -4.596 12.180 -15.646 1.00 44.17 H new -ATOM 0 HD13 LEU A 423 -3.074 11.755 -16.501 1.00 44.17 H new -ATOM 0 HD21 LEU A 423 -3.268 8.739 -16.013 1.00 44.03 H new -ATOM 0 HD22 LEU A 423 -1.781 9.719 -15.774 1.00 44.03 H new -ATOM 0 HD23 LEU A 423 -2.416 8.709 -14.432 1.00 44.03 H new -ATOM 3195 N VAL A 424 -1.410 12.566 -11.288 1.00 41.49 N -ATOM 3196 CA VAL A 424 -0.285 13.250 -10.656 1.00 42.36 C -ATOM 3197 C VAL A 424 0.276 12.442 -9.471 1.00 41.99 C -ATOM 3198 O VAL A 424 1.486 12.233 -9.380 1.00 39.80 O -ATOM 3199 CB VAL A 424 -0.680 14.683 -10.186 1.00 43.13 C -ATOM 3200 CG1 VAL A 424 0.436 15.302 -9.335 1.00 42.42 C -ATOM 3201 CG2 VAL A 424 -0.907 15.566 -11.392 1.00 43.80 C -ATOM 0 H VAL A 424 -2.257 13.096 -11.319 1.00 41.49 H new -ATOM 0 HA VAL A 424 0.503 13.338 -11.419 1.00 42.36 H new -ATOM 0 HB VAL A 424 -1.598 14.607 -9.585 1.00 43.13 H new -ATOM 0 HG11 VAL A 424 0.137 16.311 -9.015 1.00 42.42 H new -ATOM 0 HG12 VAL A 424 0.614 14.674 -8.449 1.00 42.42 H new -ATOM 0 HG13 VAL A 424 1.359 15.365 -9.930 1.00 42.42 H new -ATOM 0 HG21 VAL A 424 -1.186 16.577 -11.060 1.00 43.80 H new -ATOM 0 HG22 VAL A 424 0.016 15.618 -11.988 1.00 43.80 H new -ATOM 0 HG23 VAL A 424 -1.717 15.147 -12.007 1.00 43.80 H new -ATOM 3202 N GLU A 425 -0.604 11.974 -8.590 1.00 41.28 N -ATOM 3203 CA GLU A 425 -0.197 11.183 -7.420 1.00 44.94 C -ATOM 3204 C GLU A 425 0.493 9.850 -7.819 1.00 43.51 C -ATOM 3205 O GLU A 425 1.585 9.528 -7.326 1.00 41.59 O -ATOM 3206 CB GLU A 425 -1.427 10.893 -6.547 1.00 46.09 C -ATOM 3207 CG GLU A 425 -1.172 10.014 -5.333 1.00 54.07 C -ATOM 3208 CD GLU A 425 -0.347 10.712 -4.263 1.00 59.28 C -ATOM 3209 OE1 GLU A 425 0.206 11.802 -4.544 1.00 62.23 O -ATOM 3210 OE2 GLU A 425 -0.244 10.165 -3.141 1.00 61.80 O -ATOM 0 H GLU A 425 -1.590 12.124 -8.659 1.00 41.28 H new -ATOM 0 HA GLU A 425 0.540 11.775 -6.857 1.00 44.94 H new -ATOM 0 HB2 GLU A 425 -1.846 11.850 -6.204 1.00 46.09 H new -ATOM 0 HB3 GLU A 425 -2.194 10.412 -7.172 1.00 46.09 H new -ATOM 0 HG2 GLU A 425 -2.135 9.703 -4.902 1.00 54.07 H new -ATOM 0 HG3 GLU A 425 -0.652 9.099 -5.652 1.00 54.07 H new -ATOM 3211 N VAL A 426 -0.155 9.091 -8.706 1.00 41.12 N -ATOM 3212 CA VAL A 426 0.374 7.820 -9.178 1.00 38.68 C -ATOM 3213 C VAL A 426 1.708 7.986 -9.900 1.00 39.48 C -ATOM 3214 O VAL A 426 2.643 7.217 -9.671 1.00 42.06 O -ATOM 3215 CB VAL A 426 -0.643 7.123 -10.088 1.00 37.88 C -ATOM 3216 CG1 VAL A 426 0.007 6.006 -10.849 1.00 40.20 C -ATOM 3217 CG2 VAL A 426 -1.782 6.581 -9.253 1.00 37.20 C -ATOM 0 H VAL A 426 -1.038 9.338 -9.104 1.00 41.12 H new -ATOM 0 HA VAL A 426 0.556 7.192 -8.293 1.00 38.68 H new -ATOM 0 HB VAL A 426 -1.032 7.856 -10.810 1.00 37.88 H new -ATOM 0 HG11 VAL A 426 -0.738 5.519 -11.495 1.00 40.20 H new -ATOM 0 HG12 VAL A 426 0.821 6.409 -11.469 1.00 40.20 H new -ATOM 0 HG13 VAL A 426 0.415 5.269 -10.142 1.00 40.20 H new -ATOM 0 HG21 VAL A 426 -2.511 6.081 -9.907 1.00 37.20 H new -ATOM 0 HG22 VAL A 426 -1.390 5.858 -8.522 1.00 37.20 H new -ATOM 0 HG23 VAL A 426 -2.274 7.409 -8.722 1.00 37.20 H new -ATOM 3218 N SER A 427 1.831 9.003 -10.744 1.00 39.80 N -ATOM 3219 CA SER A 427 3.084 9.211 -11.461 1.00 38.34 C -ATOM 3220 C SER A 427 4.227 9.625 -10.559 1.00 39.34 C -ATOM 3221 O SER A 427 5.357 9.178 -10.764 1.00 41.13 O -ATOM 3222 CB SER A 427 2.915 10.258 -12.560 1.00 36.66 C -ATOM 3223 OG SER A 427 1.984 9.797 -13.519 1.00 39.05 O -ATOM 0 H SER A 427 1.112 9.669 -10.942 1.00 39.80 H new -ATOM 0 HA SER A 427 3.340 8.236 -11.900 1.00 38.34 H new -ATOM 0 HB2 SER A 427 2.569 11.208 -12.126 1.00 36.66 H new -ATOM 0 HB3 SER A 427 3.884 10.458 -13.041 1.00 36.66 H new -ATOM 0 HG SER A 427 1.055 9.973 -13.194 1.00 39.05 H new -ATOM 3224 N ARG A 428 3.959 10.494 -9.584 1.00 37.76 N -ATOM 3225 CA ARG A 428 5.018 10.926 -8.672 1.00 39.56 C -ATOM 3226 C ARG A 428 5.540 9.681 -7.956 1.00 38.39 C -ATOM 3227 O ARG A 428 6.747 9.477 -7.856 1.00 36.14 O -ATOM 3228 CB ARG A 428 4.507 11.915 -7.601 1.00 42.64 C -ATOM 3229 CG ARG A 428 3.750 13.144 -8.103 1.00 46.72 C -ATOM 3230 CD ARG A 428 3.652 14.203 -7.010 1.00 45.98 C -ATOM 3231 NE ARG A 428 4.892 14.969 -6.991 1.00 51.68 N -ATOM 3232 CZ ARG A 428 5.637 15.184 -5.916 1.00 51.82 C -ATOM 3233 NH1 ARG A 428 5.268 14.695 -4.740 1.00 53.11 N -ATOM 3234 NH2 ARG A 428 6.772 15.863 -6.032 1.00 54.63 N -ATOM 0 H ARG A 428 3.060 10.896 -9.411 1.00 37.76 H new -ATOM 0 HA ARG A 428 5.795 11.438 -9.259 1.00 39.56 H new -ATOM 0 HB2 ARG A 428 3.849 11.365 -6.912 1.00 42.64 H new -ATOM 0 HB3 ARG A 428 5.370 12.261 -7.014 1.00 42.64 H new -ATOM 0 HG2 ARG A 428 4.263 13.563 -8.981 1.00 46.72 H new -ATOM 0 HG3 ARG A 428 2.741 12.852 -8.429 1.00 46.72 H new -ATOM 0 HD2 ARG A 428 2.796 14.867 -7.198 1.00 45.98 H new -ATOM 0 HD3 ARG A 428 3.482 13.728 -6.033 1.00 45.98 H new -ATOM 0 HE ARG A 428 5.205 15.363 -7.855 1.00 51.68 H new -ATOM 0 HH11 ARG A 428 4.425 14.162 -4.662 1.00 53.11 H new -ATOM 0 HH12 ARG A 428 5.832 14.859 -3.931 1.00 53.11 H new -ATOM 0 HH21 ARG A 428 7.059 16.208 -6.926 1.00 54.63 H new -ATOM 0 HH22 ARG A 428 7.340 16.029 -5.226 1.00 54.63 H new -ATOM 3235 N ASN A 429 4.612 8.873 -7.447 1.00 38.45 N -ATOM 3236 CA ASN A 429 4.949 7.641 -6.748 1.00 40.58 C -ATOM 3237 C ASN A 429 5.770 6.719 -7.647 1.00 41.46 C -ATOM 3238 O ASN A 429 6.841 6.258 -7.240 1.00 42.12 O -ATOM 3239 CB ASN A 429 3.680 6.914 -6.284 1.00 41.11 C -ATOM 3240 CG ASN A 429 2.979 7.629 -5.134 1.00 41.34 C -ATOM 3241 OD1 ASN A 429 3.550 8.522 -4.511 1.00 39.66 O -ATOM 3242 ND2 ASN A 429 1.740 7.229 -4.845 1.00 39.07 N -ATOM 0 H ASN A 429 3.630 9.052 -7.507 1.00 38.45 H new -ATOM 0 HA ASN A 429 5.549 7.908 -5.865 1.00 40.58 H new -ATOM 0 HB2 ASN A 429 2.985 6.822 -7.131 1.00 41.11 H new -ATOM 0 HB3 ASN A 429 3.942 5.893 -5.970 1.00 41.11 H new -ATOM 0 HD21 ASN A 429 1.238 7.660 -4.095 1.00 39.07 H new -ATOM 0 HD22 ASN A 429 1.313 6.498 -5.378 1.00 39.07 H new -ATOM 3243 N LEU A 430 5.283 6.463 -8.863 1.00 40.57 N -ATOM 3244 CA LEU A 430 6.013 5.600 -9.799 1.00 40.78 C -ATOM 3245 C LEU A 430 7.423 6.130 -9.971 1.00 40.20 C -ATOM 3246 O LEU A 430 8.378 5.367 -10.116 1.00 38.74 O -ATOM 3247 CB LEU A 430 5.352 5.574 -11.184 1.00 42.02 C -ATOM 3248 CG LEU A 430 3.985 4.936 -11.387 1.00 42.90 C -ATOM 3249 CD1 LEU A 430 3.608 5.127 -12.853 1.00 43.45 C -ATOM 3250 CD2 LEU A 430 4.014 3.457 -11.026 1.00 42.61 C -ATOM 0 H LEU A 430 4.419 6.825 -9.213 1.00 40.57 H new -ATOM 0 HA LEU A 430 6.011 4.582 -9.381 1.00 40.78 H new -ATOM 0 HB2 LEU A 430 5.275 6.617 -11.524 1.00 42.02 H new -ATOM 0 HB3 LEU A 430 6.050 5.065 -11.865 1.00 42.02 H new -ATOM 0 HG LEU A 430 3.240 5.410 -10.731 1.00 42.90 H new -ATOM 0 HD11 LEU A 430 2.622 4.677 -13.040 1.00 43.45 H new -ATOM 0 HD12 LEU A 430 3.571 6.201 -13.086 1.00 43.45 H new -ATOM 0 HD13 LEU A 430 4.360 4.640 -13.492 1.00 43.45 H new -ATOM 0 HD21 LEU A 430 3.016 3.021 -11.181 1.00 42.61 H new -ATOM 0 HD22 LEU A 430 4.744 2.937 -11.664 1.00 42.61 H new -ATOM 0 HD23 LEU A 430 4.303 3.342 -9.971 1.00 42.61 H new -ATOM 3251 N GLY A 431 7.545 7.451 -9.977 1.00 41.07 N -ATOM 3252 CA GLY A 431 8.854 8.056 -10.147 1.00 41.89 C -ATOM 3253 C GLY A 431 9.771 7.834 -8.952 1.00 42.15 C -ATOM 3254 O GLY A 431 10.991 7.875 -9.094 1.00 43.00 O -ATOM 0 H GLY A 431 6.788 8.095 -9.871 1.00 41.07 H new -ATOM 0 HA2 GLY A 431 9.329 7.642 -11.049 1.00 41.89 H new -ATOM 0 HA3 GLY A 431 8.734 9.137 -10.314 1.00 41.89 H new -ATOM 3255 N LYS A 432 9.213 7.605 -7.770 1.00 40.77 N -ATOM 3256 CA LYS A 432 10.077 7.388 -6.625 1.00 44.68 C -ATOM 3257 C LYS A 432 10.802 6.039 -6.737 1.00 46.19 C -ATOM 3258 O LYS A 432 11.858 5.855 -6.152 1.00 46.80 O -ATOM 3259 CB LYS A 432 9.276 7.477 -5.324 1.00 45.27 C -ATOM 3260 CG LYS A 432 8.754 8.873 -5.064 1.00 49.64 C -ATOM 3261 CD LYS A 432 8.301 9.081 -3.623 1.00 53.96 C -ATOM 3262 CE LYS A 432 8.016 10.565 -3.389 1.00 58.07 C -ATOM 3263 NZ LYS A 432 7.827 10.930 -1.954 1.00 60.88 N -ATOM 0 H LYS A 432 8.230 7.567 -7.589 1.00 40.77 H new -ATOM 0 HA LYS A 432 10.840 8.180 -6.611 1.00 44.68 H new -ATOM 0 HB2 LYS A 432 8.431 6.774 -5.368 1.00 45.27 H new -ATOM 0 HB3 LYS A 432 9.912 7.163 -4.483 1.00 45.27 H new -ATOM 0 HG2 LYS A 432 9.541 9.603 -5.304 1.00 49.64 H new -ATOM 0 HG3 LYS A 432 7.910 9.075 -5.740 1.00 49.64 H new -ATOM 0 HD2 LYS A 432 7.398 8.486 -3.421 1.00 53.96 H new -ATOM 0 HD3 LYS A 432 9.079 8.731 -2.928 1.00 53.96 H new -ATOM 0 HE2 LYS A 432 8.847 11.156 -3.800 1.00 58.07 H new -ATOM 0 HE3 LYS A 432 7.113 10.847 -3.950 1.00 58.07 H new -ATOM 0 HZ1 LYS A 432 7.646 11.911 -1.880 1.00 60.88 H new -ATOM 0 HZ2 LYS A 432 7.054 10.419 -1.579 1.00 60.88 H new -ATOM 0 HZ3 LYS A 432 8.655 10.705 -1.440 1.00 60.88 H new -ATOM 3264 N VAL A 433 10.249 5.110 -7.513 1.00 46.85 N -ATOM 3265 CA VAL A 433 10.871 3.808 -7.685 1.00 46.62 C -ATOM 3266 C VAL A 433 12.316 4.035 -8.095 1.00 45.90 C -ATOM 3267 O VAL A 433 13.188 3.227 -7.797 1.00 44.54 O -ATOM 3268 CB VAL A 433 10.151 2.973 -8.786 1.00 48.88 C -ATOM 3269 CG1 VAL A 433 10.535 3.492 -10.183 1.00 48.51 C -ATOM 3270 CG2 VAL A 433 10.503 1.494 -8.641 1.00 47.94 C -ATOM 0 H VAL A 433 9.395 5.234 -8.018 1.00 46.85 H new -ATOM 0 HA VAL A 433 10.804 3.247 -6.741 1.00 46.62 H new -ATOM 0 HB VAL A 433 9.063 3.083 -8.663 1.00 48.88 H new -ATOM 0 HG11 VAL A 433 10.021 2.895 -10.951 1.00 48.51 H new -ATOM 0 HG12 VAL A 433 10.236 4.546 -10.278 1.00 48.51 H new -ATOM 0 HG13 VAL A 433 11.623 3.406 -10.320 1.00 48.51 H new -ATOM 0 HG21 VAL A 433 9.989 0.916 -9.423 1.00 47.94 H new -ATOM 0 HG22 VAL A 433 11.590 1.364 -8.744 1.00 47.94 H new -ATOM 0 HG23 VAL A 433 10.183 1.136 -7.651 1.00 47.94 H new -ATOM 3271 N GLY A 434 12.562 5.163 -8.753 1.00 44.54 N -ATOM 3272 CA GLY A 434 13.903 5.482 -9.209 1.00 46.41 C -ATOM 3273 C GLY A 434 14.915 5.685 -8.101 1.00 48.72 C -ATOM 3274 O GLY A 434 16.031 5.153 -8.143 1.00 48.38 O -ATOM 0 H GLY A 434 11.869 5.849 -8.975 1.00 44.54 H new -ATOM 0 HA2 GLY A 434 14.255 4.672 -9.865 1.00 46.41 H new -ATOM 0 HA3 GLY A 434 13.860 6.396 -9.820 1.00 46.41 H new -ATOM 3275 N SER A 435 14.527 6.453 -7.094 1.00 48.66 N -ATOM 3276 CA SER A 435 15.414 6.733 -5.977 1.00 49.24 C -ATOM 3277 C SER A 435 15.473 5.545 -5.023 1.00 48.21 C -ATOM 3278 O SER A 435 16.508 5.259 -4.437 1.00 47.62 O -ATOM 3279 CB SER A 435 14.903 7.965 -5.227 1.00 51.44 C -ATOM 3280 OG SER A 435 14.209 8.824 -6.123 1.00 56.88 O -ATOM 0 H SER A 435 13.626 6.883 -7.029 1.00 48.66 H new -ATOM 0 HA SER A 435 16.426 6.919 -6.365 1.00 49.24 H new -ATOM 0 HB2 SER A 435 14.235 7.657 -4.409 1.00 51.44 H new -ATOM 0 HB3 SER A 435 15.746 8.502 -4.769 1.00 51.44 H new -ATOM 0 HG SER A 435 13.762 9.554 -5.606 1.00 56.88 H new -ATOM 3281 N LYS A 436 14.352 4.852 -4.880 1.00 47.83 N -ATOM 3282 CA LYS A 436 14.272 3.727 -3.974 1.00 48.93 C -ATOM 3283 C LYS A 436 14.987 2.445 -4.405 1.00 49.81 C -ATOM 3284 O LYS A 436 15.437 1.674 -3.547 1.00 49.95 O -ATOM 3285 CB LYS A 436 12.803 3.419 -3.686 1.00 49.88 C -ATOM 3286 CG LYS A 436 12.570 2.234 -2.761 1.00 50.72 C -ATOM 0 H LYS A 436 13.504 5.049 -5.373 1.00 47.83 H new -ATOM 0 HA LYS A 436 14.819 4.053 -3.077 1.00 48.93 H new -ATOM 0 HB2 LYS A 436 12.336 4.310 -3.242 1.00 49.88 H new -ATOM 0 HB3 LYS A 436 12.289 3.228 -4.640 1.00 49.88 H new -ATOM 3287 N CYS A 437 15.128 2.233 -5.713 1.00 49.24 N -ATOM 3288 CA CYS A 437 15.732 1.005 -6.212 1.00 49.02 C -ATOM 3289 C CYS A 437 16.955 1.068 -7.107 1.00 50.82 C -ATOM 3290 O CYS A 437 17.820 0.204 -7.036 1.00 51.66 O -ATOM 3291 CB CYS A 437 14.684 0.186 -6.950 1.00 44.69 C -ATOM 3292 SG CYS A 437 13.211 -0.223 -5.986 1.00 45.06 S -ATOM 0 H CYS A 437 14.841 2.876 -6.423 1.00 49.24 H new -ATOM 0 HA CYS A 437 16.111 0.564 -5.278 1.00 49.02 H new -ATOM 0 HB2 CYS A 437 14.373 0.741 -7.848 1.00 44.69 H new -ATOM 0 HB3 CYS A 437 15.149 -0.749 -7.295 1.00 44.69 H new -ATOM 3293 N CYS A 438 17.021 2.064 -7.970 1.00 52.05 N -ATOM 3294 CA CYS A 438 18.131 2.153 -8.890 1.00 53.18 C -ATOM 3295 C CYS A 438 19.528 2.106 -8.297 1.00 54.36 C -ATOM 3296 O CYS A 438 20.463 1.678 -8.977 1.00 54.32 O -ATOM 3297 CB CYS A 438 17.970 3.396 -9.752 1.00 53.30 C -ATOM 3298 SG CYS A 438 16.544 3.270 -10.871 1.00 52.39 S -ATOM 0 H CYS A 438 16.344 2.795 -8.049 1.00 52.05 H new -ATOM 0 HA CYS A 438 18.072 1.226 -9.479 1.00 53.18 H new -ATOM 0 HB2 CYS A 438 17.850 4.277 -9.104 1.00 53.30 H new -ATOM 0 HB3 CYS A 438 18.885 3.553 -10.342 1.00 53.30 H new -ATOM 3299 N LYS A 439 19.672 2.535 -7.048 1.00 54.93 N -ATOM 3300 CA LYS A 439 20.972 2.551 -6.386 1.00 58.16 C -ATOM 3301 C LYS A 439 21.451 1.154 -5.994 1.00 60.82 C -ATOM 3302 O LYS A 439 22.617 0.971 -5.641 1.00 62.04 O -ATOM 3303 CB LYS A 439 20.924 3.437 -5.135 1.00 58.43 C -ATOM 0 H LYS A 439 18.918 2.870 -6.483 1.00 54.93 H new -ATOM 0 HA LYS A 439 21.688 2.960 -7.114 1.00 58.16 H new -ATOM 3304 N HIS A 440 20.555 0.174 -6.033 1.00 62.24 N -ATOM 3305 CA HIS A 440 20.918 -1.198 -5.694 1.00 65.01 C -ATOM 3306 C HIS A 440 21.630 -1.863 -6.863 1.00 66.59 C -ATOM 3307 O HIS A 440 21.526 -1.416 -8.006 1.00 66.88 O -ATOM 3308 CB HIS A 440 19.677 -2.025 -5.371 1.00 66.12 C -ATOM 3309 CG HIS A 440 19.057 -1.705 -4.051 1.00 66.96 C -ATOM 3310 ND1 HIS A 440 18.804 -0.416 -3.641 1.00 68.69 N -ATOM 3311 CD2 HIS A 440 18.572 -2.510 -3.078 1.00 68.41 C -ATOM 3312 CE1 HIS A 440 18.184 -0.439 -2.476 1.00 68.31 C -ATOM 3313 NE2 HIS A 440 18.029 -1.698 -2.112 1.00 69.57 N -ATOM 0 H HIS A 440 19.597 0.300 -6.289 1.00 62.24 H new -ATOM 0 HA HIS A 440 21.579 -1.155 -4.816 1.00 65.01 H new -ATOM 0 HB2 HIS A 440 18.929 -1.869 -6.162 1.00 66.12 H new -ATOM 0 HB3 HIS A 440 19.946 -3.092 -5.389 1.00 66.12 H new -ATOM 0 HD2 HIS A 440 18.606 -3.609 -3.063 1.00 68.41 H new -ATOM 0 HE1 HIS A 440 17.853 0.441 -1.906 1.00 68.31 H new -ATOM 0 HE2 HIS A 440 17.588 -2.010 -1.270 1.00 69.57 H new -ATOM 3314 N PRO A 441 22.369 -2.947 -6.588 1.00 67.88 N -ATOM 3315 CA PRO A 441 23.089 -3.673 -7.639 1.00 68.10 C -ATOM 3316 C PRO A 441 22.104 -4.605 -8.354 1.00 68.68 C -ATOM 3317 O PRO A 441 21.079 -4.979 -7.779 1.00 69.03 O -ATOM 3318 CB PRO A 441 24.144 -4.437 -6.854 1.00 67.90 C -ATOM 3319 CG PRO A 441 23.415 -4.777 -5.591 1.00 69.32 C -ATOM 3320 CD PRO A 441 22.710 -3.475 -5.254 1.00 68.32 C -ATOM 0 HA PRO A 441 23.538 -3.045 -8.422 1.00 68.10 H new -ATOM 0 HB2 PRO A 441 24.482 -5.337 -7.388 1.00 67.90 H new -ATOM 0 HB3 PRO A 441 25.036 -3.824 -6.661 1.00 67.90 H new -ATOM 0 HG2 PRO A 441 22.702 -5.601 -5.740 1.00 69.32 H new -ATOM 0 HG3 PRO A 441 24.104 -5.088 -4.792 1.00 69.32 H new -ATOM 0 HD2 PRO A 441 21.814 -3.641 -4.637 1.00 68.32 H new -ATOM 0 HD3 PRO A 441 23.362 -2.788 -4.695 1.00 68.32 H new -ATOM 3321 N GLU A 442 22.417 -4.977 -9.593 1.00 68.37 N -ATOM 3322 CA GLU A 442 21.555 -5.854 -10.381 1.00 68.91 C -ATOM 3323 C GLU A 442 20.799 -6.905 -9.572 1.00 68.04 C -ATOM 3324 O GLU A 442 19.588 -7.069 -9.727 1.00 69.09 O -ATOM 3325 CB GLU A 442 22.371 -6.567 -11.462 1.00 71.33 C -ATOM 3326 CG GLU A 442 22.027 -6.145 -12.886 1.00 74.75 C -ATOM 3327 CD GLU A 442 22.428 -4.712 -13.184 1.00 77.54 C -ATOM 3328 OE1 GLU A 442 22.110 -4.223 -14.291 1.00 79.14 O -ATOM 3329 OE2 GLU A 442 23.066 -4.075 -12.314 1.00 78.40 O -ATOM 0 H GLU A 442 23.250 -4.688 -10.066 1.00 68.37 H new -ATOM 0 HA GLU A 442 20.798 -5.187 -10.819 1.00 68.91 H new -ATOM 0 HB2 GLU A 442 23.440 -6.377 -11.284 1.00 71.33 H new -ATOM 0 HB3 GLU A 442 22.217 -7.652 -11.366 1.00 71.33 H new -ATOM 0 HG2 GLU A 442 22.531 -6.818 -13.595 1.00 74.75 H new -ATOM 0 HG3 GLU A 442 20.945 -6.260 -13.047 1.00 74.75 H new -ATOM 3330 N ALA A 443 21.520 -7.612 -8.710 1.00 65.67 N -ATOM 3331 CA ALA A 443 20.940 -8.668 -7.890 1.00 63.12 C -ATOM 3332 C ALA A 443 19.663 -8.330 -7.113 1.00 61.17 C -ATOM 3333 O ALA A 443 18.737 -9.141 -7.061 1.00 59.42 O -ATOM 3334 CB ALA A 443 22.002 -9.201 -6.926 1.00 64.87 C -ATOM 0 H ALA A 443 22.499 -7.473 -8.563 1.00 65.67 H new -ATOM 0 HA ALA A 443 20.612 -9.425 -8.618 1.00 63.12 H new -ATOM 0 HB1 ALA A 443 21.567 -9.998 -6.305 1.00 64.87 H new -ATOM 0 HB2 ALA A 443 22.849 -9.604 -7.500 1.00 64.87 H new -ATOM 0 HB3 ALA A 443 22.354 -8.384 -6.279 1.00 64.87 H new -ATOM 3335 N LYS A 444 19.610 -7.146 -6.503 1.00 59.03 N -ATOM 3336 CA LYS A 444 18.444 -6.755 -5.716 1.00 56.71 C -ATOM 3337 C LYS A 444 17.496 -5.781 -6.400 1.00 53.78 C -ATOM 3338 O LYS A 444 16.470 -5.418 -5.826 1.00 53.48 O -ATOM 3339 CB LYS A 444 18.889 -6.135 -4.392 1.00 58.57 C -ATOM 3340 CG LYS A 444 19.722 -7.044 -3.523 1.00 60.19 C -ATOM 3341 CD LYS A 444 20.176 -6.323 -2.264 1.00 62.03 C -ATOM 0 H LYS A 444 20.339 -6.462 -6.538 1.00 59.03 H new -ATOM 0 HA LYS A 444 17.883 -7.690 -5.569 1.00 56.71 H new -ATOM 0 HB2 LYS A 444 19.466 -5.223 -4.605 1.00 58.57 H new -ATOM 0 HB3 LYS A 444 17.996 -5.827 -3.828 1.00 58.57 H new -ATOM 0 HG2 LYS A 444 19.137 -7.935 -3.250 1.00 60.19 H new -ATOM 0 HG3 LYS A 444 20.599 -7.395 -4.087 1.00 60.19 H new -ATOM 3342 N ARG A 445 17.818 -5.363 -7.615 1.00 51.05 N -ATOM 3343 CA ARG A 445 16.965 -4.406 -8.307 1.00 48.85 C -ATOM 3344 C ARG A 445 15.557 -4.824 -8.657 1.00 48.07 C -ATOM 3345 O ARG A 445 14.622 -4.065 -8.437 1.00 49.39 O -ATOM 3346 CB ARG A 445 17.630 -3.916 -9.582 1.00 49.34 C -ATOM 3347 CG ARG A 445 18.559 -2.761 -9.403 1.00 46.84 C -ATOM 3348 CD ARG A 445 18.834 -2.157 -10.752 1.00 47.67 C -ATOM 3349 NE ARG A 445 19.909 -1.183 -10.674 1.00 49.81 N -ATOM 3350 CZ ARG A 445 20.459 -0.592 -11.728 1.00 50.15 C -ATOM 3351 NH1 ARG A 445 20.036 -0.876 -12.954 1.00 50.25 N -ATOM 3352 NH2 ARG A 445 21.437 0.287 -11.553 1.00 52.14 N -ATOM 0 H ARG A 445 18.628 -5.656 -8.123 1.00 51.05 H new -ATOM 0 HA ARG A 445 16.849 -3.623 -7.543 1.00 48.85 H new -ATOM 0 HB2 ARG A 445 18.189 -4.751 -10.031 1.00 49.34 H new -ATOM 0 HB3 ARG A 445 16.847 -3.630 -10.300 1.00 49.34 H new -ATOM 0 HG2 ARG A 445 18.113 -2.012 -8.732 1.00 46.84 H new -ATOM 0 HG3 ARG A 445 19.497 -3.094 -8.935 1.00 46.84 H new -ATOM 0 HD2 ARG A 445 19.103 -2.950 -11.466 1.00 47.67 H new -ATOM 0 HD3 ARG A 445 17.923 -1.674 -11.135 1.00 47.67 H new -ATOM 0 HE ARG A 445 20.257 -0.942 -9.768 1.00 49.81 H new -ATOM 0 HH11 ARG A 445 19.299 -1.538 -13.088 1.00 50.25 H new -ATOM 0 HH12 ARG A 445 20.454 -0.427 -13.744 1.00 50.25 H new -ATOM 0 HH21 ARG A 445 21.757 0.502 -10.630 1.00 52.14 H new -ATOM 0 HH22 ARG A 445 21.854 0.735 -12.344 1.00 52.14 H new -ATOM 3353 N MET A 446 15.398 -6.028 -9.199 1.00 46.47 N -ATOM 3354 CA MET A 446 14.074 -6.482 -9.615 1.00 44.30 C -ATOM 3355 C MET A 446 13.038 -6.672 -8.518 1.00 44.62 C -ATOM 3356 O MET A 446 11.858 -6.361 -8.698 1.00 43.72 O -ATOM 3357 CB MET A 446 14.152 -7.761 -10.448 1.00 45.70 C -ATOM 3358 CG MET A 446 12.983 -7.902 -11.403 1.00 45.46 C -ATOM 3359 SD MET A 446 12.780 -9.559 -12.032 1.00 50.51 S -ATOM 3360 CE MET A 446 14.288 -9.742 -13.010 1.00 42.10 C -ATOM 0 H MET A 446 16.138 -6.682 -9.355 1.00 46.47 H new -ATOM 0 HA MET A 446 13.714 -5.634 -10.216 1.00 44.30 H new -ATOM 0 HB2 MET A 446 15.092 -7.766 -11.020 1.00 45.70 H new -ATOM 0 HB3 MET A 446 14.180 -8.632 -9.776 1.00 45.70 H new -ATOM 0 HG2 MET A 446 12.060 -7.597 -10.889 1.00 45.46 H new -ATOM 0 HG3 MET A 446 13.124 -7.212 -12.248 1.00 45.46 H new -ATOM 0 HE1 MET A 446 14.307 -10.740 -13.473 1.00 42.10 H new -ATOM 0 HE2 MET A 446 14.311 -8.973 -13.797 1.00 42.10 H new -ATOM 0 HE3 MET A 446 15.166 -9.624 -12.357 1.00 42.10 H new -ATOM 3361 N PRO A 447 13.437 -7.245 -7.385 1.00 44.97 N -ATOM 3362 CA PRO A 447 12.431 -7.412 -6.334 1.00 43.74 C -ATOM 3363 C PRO A 447 12.001 -6.022 -5.903 1.00 42.60 C -ATOM 3364 O PRO A 447 10.815 -5.751 -5.741 1.00 42.68 O -ATOM 3365 CB PRO A 447 13.182 -8.103 -5.204 1.00 44.17 C -ATOM 3366 CG PRO A 447 14.375 -8.659 -5.840 1.00 47.12 C -ATOM 3367 CD PRO A 447 14.728 -7.832 -7.021 1.00 47.72 C -ATOM 0 HA PRO A 447 11.542 -7.983 -6.640 1.00 43.74 H new -ATOM 0 HB2 PRO A 447 13.448 -7.393 -4.407 1.00 44.17 H new -ATOM 0 HB3 PRO A 447 12.571 -8.892 -4.741 1.00 44.17 H new -ATOM 0 HG2 PRO A 447 15.212 -8.677 -5.126 1.00 47.12 H new -ATOM 0 HG3 PRO A 447 14.191 -9.699 -6.147 1.00 47.12 H new -ATOM 0 HD2 PRO A 447 15.475 -7.062 -6.775 1.00 47.72 H new -ATOM 0 HD3 PRO A 447 15.148 -8.439 -7.837 1.00 47.72 H new -ATOM 3368 N CYS A 448 12.987 -5.144 -5.725 1.00 40.12 N -ATOM 3369 CA CYS A 448 12.738 -3.771 -5.283 1.00 40.96 C -ATOM 3370 C CYS A 448 11.794 -3.020 -6.215 1.00 38.43 C -ATOM 3371 O CYS A 448 10.706 -2.620 -5.809 1.00 35.75 O -ATOM 3372 CB CYS A 448 14.063 -2.996 -5.165 1.00 41.87 C -ATOM 3373 SG CYS A 448 13.938 -1.323 -4.432 1.00 45.23 S -ATOM 0 H CYS A 448 13.952 -5.356 -5.878 1.00 40.12 H new -ATOM 0 HA CYS A 448 12.253 -3.839 -4.298 1.00 40.96 H new -ATOM 0 HB2 CYS A 448 14.762 -3.591 -4.559 1.00 41.87 H new -ATOM 0 HB3 CYS A 448 14.504 -2.905 -6.168 1.00 41.87 H new -ATOM 3374 N ALA A 449 12.212 -2.872 -7.472 1.00 37.13 N -ATOM 3375 CA ALA A 449 11.447 -2.146 -8.475 1.00 36.27 C -ATOM 3376 C ALA A 449 10.097 -2.721 -8.857 1.00 36.34 C -ATOM 3377 O ALA A 449 9.060 -2.062 -8.701 1.00 35.25 O -ATOM 3378 CB ALA A 449 12.295 -1.954 -9.744 1.00 35.61 C -ATOM 0 H ALA A 449 13.074 -3.246 -7.813 1.00 37.13 H new -ATOM 0 HA ALA A 449 11.210 -1.191 -7.983 1.00 36.27 H new -ATOM 0 HB1 ALA A 449 11.710 -1.405 -10.497 1.00 35.61 H new -ATOM 0 HB2 ALA A 449 13.202 -1.383 -9.497 1.00 35.61 H new -ATOM 0 HB3 ALA A 449 12.580 -2.937 -10.147 1.00 35.61 H new -ATOM 3379 N GLU A 450 10.078 -3.951 -9.348 1.00 37.20 N -ATOM 3380 CA GLU A 450 8.807 -4.474 -9.790 1.00 37.64 C -ATOM 3381 C GLU A 450 7.775 -4.734 -8.714 1.00 36.76 C -ATOM 3382 O GLU A 450 6.580 -4.533 -8.958 1.00 36.99 O -ATOM 3383 CB GLU A 450 8.994 -5.707 -10.671 1.00 39.28 C -ATOM 3384 CG GLU A 450 7.698 -6.117 -11.334 1.00 41.84 C -ATOM 3385 CD GLU A 450 7.898 -7.077 -12.472 1.00 47.66 C -ATOM 3386 OE1 GLU A 450 8.766 -7.974 -12.332 1.00 47.64 O -ATOM 3387 OE2 GLU A 450 7.179 -6.936 -13.496 1.00 47.78 O -ATOM 0 H GLU A 450 10.866 -4.559 -9.444 1.00 37.20 H new -ATOM 0 HA GLU A 450 8.378 -3.649 -10.378 1.00 37.64 H new -ATOM 0 HB2 GLU A 450 9.751 -5.498 -11.441 1.00 39.28 H new -ATOM 0 HB3 GLU A 450 9.376 -6.540 -10.062 1.00 39.28 H new -ATOM 0 HG2 GLU A 450 7.039 -6.579 -10.584 1.00 41.84 H new -ATOM 0 HG3 GLU A 450 7.183 -5.219 -11.706 1.00 41.84 H new -ATOM 3388 N ASP A 451 8.178 -5.163 -7.524 1.00 35.79 N -ATOM 3389 CA ASP A 451 7.150 -5.381 -6.513 1.00 37.04 C -ATOM 3390 C ASP A 451 6.633 -4.029 -6.011 1.00 34.97 C -ATOM 3391 O ASP A 451 5.480 -3.905 -5.643 1.00 33.64 O -ATOM 3392 CB ASP A 451 7.665 -6.264 -5.364 1.00 38.03 C -ATOM 3393 CG ASP A 451 7.773 -7.744 -5.775 1.00 40.72 C -ATOM 3394 OD1 ASP A 451 6.813 -8.281 -6.386 1.00 35.58 O -ATOM 3395 OD2 ASP A 451 8.813 -8.376 -5.473 1.00 43.77 O -ATOM 0 H ASP A 451 9.121 -5.352 -7.251 1.00 35.79 H new -ATOM 0 HA ASP A 451 6.311 -5.928 -6.969 1.00 37.04 H new -ATOM 0 HB2 ASP A 451 8.652 -5.902 -5.039 1.00 38.03 H new -ATOM 0 HB3 ASP A 451 6.989 -6.173 -4.501 1.00 38.03 H new -ATOM 3396 N TYR A 452 7.488 -3.019 -6.009 1.00 34.74 N -ATOM 3397 CA TYR A 452 7.071 -1.679 -5.609 1.00 37.05 C -ATOM 3398 C TYR A 452 6.046 -1.146 -6.657 1.00 37.97 C -ATOM 3399 O TYR A 452 5.004 -0.566 -6.298 1.00 35.58 O -ATOM 3400 CB TYR A 452 8.294 -0.761 -5.543 1.00 39.25 C -ATOM 3401 CG TYR A 452 7.931 0.668 -5.265 1.00 46.16 C -ATOM 3402 CD1 TYR A 452 7.272 1.021 -4.084 1.00 48.57 C -ATOM 3403 CD2 TYR A 452 8.201 1.667 -6.195 1.00 47.22 C -ATOM 3404 CE1 TYR A 452 6.893 2.323 -3.838 1.00 49.44 C -ATOM 3405 CE2 TYR A 452 7.823 2.980 -5.961 1.00 50.82 C -ATOM 3406 CZ TYR A 452 7.171 3.299 -4.780 1.00 50.74 C -ATOM 3407 OH TYR A 452 6.795 4.600 -4.542 1.00 52.77 O -ATOM 0 H TYR A 452 8.450 -3.096 -6.272 1.00 34.74 H new -ATOM 0 HA TYR A 452 6.600 -1.705 -4.615 1.00 37.05 H new -ATOM 0 HB2 TYR A 452 8.976 -1.121 -4.758 1.00 39.25 H new -ATOM 0 HB3 TYR A 452 8.841 -0.817 -6.495 1.00 39.25 H new -ATOM 0 HD1 TYR A 452 7.052 0.245 -3.337 1.00 48.57 H new -ATOM 0 HD2 TYR A 452 8.722 1.411 -7.129 1.00 47.22 H new -ATOM 0 HE1 TYR A 452 6.375 2.584 -2.903 1.00 49.44 H new -ATOM 0 HE2 TYR A 452 8.038 3.761 -6.705 1.00 50.82 H new -ATOM 0 HH TYR A 452 6.829 5.119 -5.396 1.00 52.77 H new -ATOM 3408 N LEU A 453 6.346 -1.352 -7.945 1.00 35.96 N -ATOM 3409 CA LEU A 453 5.447 -0.931 -9.022 1.00 37.22 C -ATOM 3410 C LEU A 453 4.068 -1.563 -8.827 1.00 36.94 C -ATOM 3411 O LEU A 453 3.040 -0.948 -9.146 1.00 37.32 O -ATOM 3412 CB LEU A 453 6.011 -1.328 -10.399 1.00 36.45 C -ATOM 3413 CG LEU A 453 7.334 -0.651 -10.791 1.00 37.55 C -ATOM 3414 CD1 LEU A 453 7.893 -1.218 -12.106 1.00 37.31 C -ATOM 3415 CD2 LEU A 453 7.088 0.843 -10.915 1.00 40.11 C -ATOM 0 H LEU A 453 7.185 -1.797 -8.258 1.00 35.96 H new -ATOM 0 HA LEU A 453 5.357 0.165 -8.986 1.00 37.22 H new -ATOM 0 HB2 LEU A 453 6.158 -2.418 -10.415 1.00 36.45 H new -ATOM 0 HB3 LEU A 453 5.258 -1.094 -11.166 1.00 36.45 H new -ATOM 0 HG LEU A 453 8.086 -0.850 -10.013 1.00 37.55 H new -ATOM 0 HD11 LEU A 453 8.837 -0.710 -12.353 1.00 37.31 H new -ATOM 0 HD12 LEU A 453 8.076 -2.297 -11.992 1.00 37.31 H new -ATOM 0 HD13 LEU A 453 7.166 -1.053 -12.915 1.00 37.31 H new -ATOM 0 HD21 LEU A 453 8.024 1.347 -11.195 1.00 40.11 H new -ATOM 0 HD22 LEU A 453 6.327 1.027 -11.688 1.00 40.11 H new -ATOM 0 HD23 LEU A 453 6.734 1.238 -9.951 1.00 40.11 H new -ATOM 3416 N SER A 454 4.039 -2.783 -8.292 1.00 35.17 N -ATOM 3417 CA SER A 454 2.775 -3.480 -8.058 1.00 34.42 C -ATOM 3418 C SER A 454 1.983 -2.794 -6.977 1.00 34.44 C -ATOM 3419 O SER A 454 0.742 -2.810 -7.004 1.00 34.40 O -ATOM 3420 CB SER A 454 3.008 -4.941 -7.626 1.00 35.37 C -ATOM 3421 OG SER A 454 3.617 -5.675 -8.671 1.00 43.55 O -ATOM 0 H SER A 454 4.853 -3.296 -8.020 1.00 35.17 H new -ATOM 0 HA SER A 454 2.220 -3.462 -9.008 1.00 34.42 H new -ATOM 0 HB2 SER A 454 3.646 -4.968 -6.730 1.00 35.37 H new -ATOM 0 HB3 SER A 454 2.050 -5.407 -7.352 1.00 35.37 H new -ATOM 0 HG SER A 454 4.559 -5.363 -8.793 1.00 43.55 H new -ATOM 3422 N VAL A 455 2.684 -2.233 -5.988 1.00 32.07 N -ATOM 3423 CA VAL A 455 1.966 -1.551 -4.925 1.00 32.07 C -ATOM 3424 C VAL A 455 1.387 -0.260 -5.511 1.00 27.46 C -ATOM 3425 O VAL A 455 0.209 -0.007 -5.408 1.00 25.94 O -ATOM 3426 CB VAL A 455 2.887 -1.235 -3.715 1.00 35.85 C -ATOM 3427 CG1 VAL A 455 2.197 -0.259 -2.774 1.00 31.48 C -ATOM 3428 CG2 VAL A 455 3.214 -2.529 -2.970 1.00 35.02 C -ATOM 0 H VAL A 455 3.681 -2.238 -5.907 1.00 32.07 H new -ATOM 0 HA VAL A 455 1.165 -2.203 -4.546 1.00 32.07 H new -ATOM 0 HB VAL A 455 3.818 -0.778 -4.081 1.00 35.85 H new -ATOM 0 HG11 VAL A 455 2.857 -0.042 -1.921 1.00 31.48 H new -ATOM 0 HG12 VAL A 455 1.975 0.675 -3.312 1.00 31.48 H new -ATOM 0 HG13 VAL A 455 1.260 -0.703 -2.408 1.00 31.48 H new -ATOM 0 HG21 VAL A 455 3.866 -2.305 -2.113 1.00 35.02 H new -ATOM 0 HG22 VAL A 455 2.283 -2.991 -2.610 1.00 35.02 H new -ATOM 0 HG23 VAL A 455 3.729 -3.224 -3.650 1.00 35.02 H new -ATOM 3429 N VAL A 456 2.222 0.527 -6.154 1.00 26.66 N -ATOM 3430 CA VAL A 456 1.763 1.769 -6.747 1.00 31.22 C -ATOM 3431 C VAL A 456 0.626 1.575 -7.758 1.00 32.82 C -ATOM 3432 O VAL A 456 -0.396 2.251 -7.666 1.00 32.96 O -ATOM 3433 CB VAL A 456 2.933 2.509 -7.388 1.00 31.16 C -ATOM 3434 CG1 VAL A 456 2.436 3.742 -8.125 1.00 33.92 C -ATOM 3435 CG2 VAL A 456 3.915 2.908 -6.301 1.00 28.37 C -ATOM 0 H VAL A 456 3.196 0.337 -6.278 1.00 26.66 H new -ATOM 0 HA VAL A 456 1.346 2.375 -5.929 1.00 31.22 H new -ATOM 0 HB VAL A 456 3.432 1.852 -8.115 1.00 31.16 H new -ATOM 0 HG11 VAL A 456 3.289 4.265 -8.582 1.00 33.92 H new -ATOM 0 HG12 VAL A 456 1.728 3.440 -8.911 1.00 33.92 H new -ATOM 0 HG13 VAL A 456 1.931 4.415 -7.416 1.00 33.92 H new -ATOM 0 HG21 VAL A 456 4.764 3.443 -6.752 1.00 28.37 H new -ATOM 0 HG22 VAL A 456 3.412 3.564 -5.575 1.00 28.37 H new -ATOM 0 HG23 VAL A 456 4.281 2.006 -5.788 1.00 28.37 H new -ATOM 3436 N LEU A 457 0.770 0.647 -8.703 1.00 33.62 N -ATOM 3437 CA LEU A 457 -0.305 0.437 -9.668 1.00 33.17 C -ATOM 3438 C LEU A 457 -1.588 -0.023 -8.986 1.00 33.75 C -ATOM 3439 O LEU A 457 -2.691 0.207 -9.495 1.00 34.92 O -ATOM 3440 CB LEU A 457 0.102 -0.575 -10.754 1.00 32.60 C -ATOM 3441 CG LEU A 457 1.215 -0.120 -11.710 1.00 34.35 C -ATOM 3442 CD1 LEU A 457 1.446 -1.186 -12.814 1.00 33.53 C -ATOM 3443 CD2 LEU A 457 0.811 1.213 -12.344 1.00 34.83 C -ATOM 0 H LEU A 457 1.572 0.061 -8.817 1.00 33.62 H new -ATOM 0 HA LEU A 457 -0.494 1.408 -10.148 1.00 33.17 H new -ATOM 0 HB2 LEU A 457 0.426 -1.503 -10.260 1.00 32.60 H new -ATOM 0 HB3 LEU A 457 -0.789 -0.822 -11.350 1.00 32.60 H new -ATOM 0 HG LEU A 457 2.152 0.005 -11.148 1.00 34.35 H new -ATOM 0 HD11 LEU A 457 2.245 -0.847 -13.490 1.00 33.53 H new -ATOM 0 HD12 LEU A 457 1.740 -2.139 -12.349 1.00 33.53 H new -ATOM 0 HD13 LEU A 457 0.518 -1.329 -13.386 1.00 33.53 H new -ATOM 0 HD21 LEU A 457 1.602 1.548 -13.031 1.00 34.83 H new -ATOM 0 HD22 LEU A 457 -0.128 1.084 -12.902 1.00 34.83 H new -ATOM 0 HD23 LEU A 457 0.668 1.966 -11.555 1.00 34.83 H new -ATOM 3444 N ASN A 458 -1.472 -0.686 -7.841 1.00 34.24 N -ATOM 3445 CA ASN A 458 -2.697 -1.129 -7.168 1.00 35.39 C -ATOM 3446 C ASN A 458 -3.448 0.100 -6.660 1.00 33.31 C -ATOM 3447 O ASN A 458 -4.679 0.103 -6.576 1.00 33.02 O -ATOM 3448 CB ASN A 458 -2.408 -2.035 -5.975 1.00 31.95 C -ATOM 3449 CG ASN A 458 -3.687 -2.402 -5.213 1.00 33.46 C -ATOM 3450 OD1 ASN A 458 -4.550 -3.098 -5.743 1.00 35.20 O -ATOM 3451 ND2 ASN A 458 -3.816 -1.918 -3.970 1.00 28.29 N -ATOM 0 H ASN A 458 -0.613 -0.917 -7.385 1.00 34.24 H new -ATOM 0 HA ASN A 458 -3.290 -1.700 -7.897 1.00 35.39 H new -ATOM 0 HB2 ASN A 458 -1.913 -2.953 -6.324 1.00 31.95 H new -ATOM 0 HB3 ASN A 458 -1.707 -1.531 -5.293 1.00 31.95 H new -ATOM 0 HD21 ASN A 458 -4.638 -2.120 -3.438 1.00 28.29 H new -ATOM 0 HD22 ASN A 458 -3.090 -1.355 -3.575 1.00 28.29 H new -ATOM 3452 N GLN A 459 -2.676 1.120 -6.305 1.00 33.37 N -ATOM 3453 CA GLN A 459 -3.205 2.381 -5.803 1.00 37.67 C -ATOM 3454 C GLN A 459 -4.100 2.917 -6.935 1.00 37.39 C -ATOM 3455 O GLN A 459 -5.313 3.126 -6.752 1.00 35.84 O -ATOM 3456 CB GLN A 459 -2.029 3.305 -5.512 1.00 40.14 C -ATOM 3457 CG GLN A 459 -2.322 4.511 -4.672 1.00 52.67 C -ATOM 3458 CD GLN A 459 -1.278 5.606 -4.892 1.00 58.16 C -ATOM 3459 OE1 GLN A 459 -0.114 5.315 -5.200 1.00 62.08 O -ATOM 3460 NE2 GLN A 459 -1.684 6.866 -4.718 1.00 60.91 N -ATOM 0 H GLN A 459 -1.678 1.095 -6.357 1.00 33.37 H new -ATOM 0 HA GLN A 459 -3.784 2.288 -4.873 1.00 37.67 H new -ATOM 0 HB2 GLN A 459 -1.245 2.718 -5.011 1.00 40.14 H new -ATOM 0 HB3 GLN A 459 -1.612 3.646 -6.471 1.00 40.14 H new -ATOM 0 HG2 GLN A 459 -3.322 4.899 -4.918 1.00 52.67 H new -ATOM 0 HG3 GLN A 459 -2.340 4.226 -3.610 1.00 52.67 H new -ATOM 0 HE21 GLN A 459 -1.038 7.620 -4.836 1.00 60.91 H new -ATOM 0 HE22 GLN A 459 -2.634 7.055 -4.469 1.00 60.91 H new -ATOM 3461 N LEU A 460 -3.495 3.077 -8.114 1.00 37.37 N -ATOM 3462 CA LEU A 460 -4.201 3.523 -9.308 1.00 36.95 C -ATOM 3463 C LEU A 460 -5.482 2.718 -9.481 1.00 38.72 C -ATOM 3464 O LEU A 460 -6.562 3.286 -9.666 1.00 40.72 O -ATOM 3465 CB LEU A 460 -3.317 3.344 -10.546 1.00 38.47 C -ATOM 3466 CG LEU A 460 -3.979 3.540 -11.937 1.00 39.73 C -ATOM 3467 CD1 LEU A 460 -4.753 4.858 -12.007 1.00 37.46 C -ATOM 3468 CD2 LEU A 460 -2.903 3.516 -12.998 1.00 37.45 C -ATOM 0 H LEU A 460 -2.521 2.903 -8.261 1.00 37.37 H new -ATOM 0 HA LEU A 460 -4.448 4.589 -9.193 1.00 36.95 H new -ATOM 0 HB2 LEU A 460 -2.477 4.050 -10.468 1.00 38.47 H new -ATOM 0 HB3 LEU A 460 -2.890 2.331 -10.514 1.00 38.47 H new -ATOM 0 HG LEU A 460 -4.697 2.724 -12.105 1.00 39.73 H new -ATOM 0 HD11 LEU A 460 -5.208 4.964 -13.003 1.00 37.46 H new -ATOM 0 HD12 LEU A 460 -5.543 4.861 -11.242 1.00 37.46 H new -ATOM 0 HD13 LEU A 460 -4.065 5.698 -11.827 1.00 37.46 H new -ATOM 0 HD21 LEU A 460 -3.361 3.654 -13.989 1.00 37.45 H new -ATOM 0 HD22 LEU A 460 -2.184 4.327 -12.811 1.00 37.45 H new -ATOM 0 HD23 LEU A 460 -2.379 2.549 -12.968 1.00 37.45 H new -ATOM 3469 N CYS A 461 -5.378 1.396 -9.392 1.00 37.01 N -ATOM 3470 CA CYS A 461 -6.546 0.545 -9.555 1.00 36.88 C -ATOM 3471 C CYS A 461 -7.652 0.744 -8.526 1.00 41.01 C -ATOM 3472 O CYS A 461 -8.817 0.783 -8.895 1.00 42.39 O -ATOM 3473 CB CYS A 461 -6.139 -0.926 -9.551 1.00 36.71 C -ATOM 3474 SG CYS A 461 -5.132 -1.471 -10.970 1.00 38.87 S -ATOM 0 H CYS A 461 -4.524 0.907 -9.214 1.00 37.01 H new -ATOM 0 HA CYS A 461 -6.968 0.849 -10.524 1.00 36.88 H new -ATOM 0 HB2 CYS A 461 -5.578 -1.130 -8.627 1.00 36.71 H new -ATOM 0 HB3 CYS A 461 -7.051 -1.540 -9.515 1.00 36.71 H new -ATOM 3475 N VAL A 462 -7.319 0.836 -7.237 1.00 42.35 N -ATOM 3476 CA VAL A 462 -8.379 1.023 -6.247 1.00 42.48 C -ATOM 3477 C VAL A 462 -8.968 2.441 -6.337 1.00 41.98 C -ATOM 3478 O VAL A 462 -10.171 2.614 -6.202 1.00 40.56 O -ATOM 3479 CB VAL A 462 -7.905 0.733 -4.756 1.00 43.06 C -ATOM 3480 CG1 VAL A 462 -7.458 -0.724 -4.614 1.00 39.88 C -ATOM 3481 CG2 VAL A 462 -6.793 1.693 -4.342 1.00 43.62 C -ATOM 0 H VAL A 462 -6.388 0.788 -6.874 1.00 42.35 H new -ATOM 0 HA VAL A 462 -9.154 0.282 -6.491 1.00 42.48 H new -ATOM 0 HB VAL A 462 -8.757 0.899 -4.080 1.00 43.06 H new -ATOM 0 HG11 VAL A 462 -7.134 -0.909 -3.579 1.00 39.88 H new -ATOM 0 HG12 VAL A 462 -8.297 -1.391 -4.860 1.00 39.88 H new -ATOM 0 HG13 VAL A 462 -6.621 -0.920 -5.301 1.00 39.88 H new -ATOM 0 HG21 VAL A 462 -6.483 1.473 -3.310 1.00 43.62 H new -ATOM 0 HG22 VAL A 462 -5.933 1.571 -5.016 1.00 43.62 H new -ATOM 0 HG23 VAL A 462 -7.161 2.728 -4.401 1.00 43.62 H new -ATOM 3482 N LEU A 463 -8.137 3.453 -6.569 1.00 41.36 N -ATOM 3483 CA LEU A 463 -8.673 4.806 -6.688 1.00 43.98 C -ATOM 3484 C LEU A 463 -9.591 4.900 -7.915 1.00 46.88 C -ATOM 3485 O LEU A 463 -10.665 5.499 -7.852 1.00 48.80 O -ATOM 3486 CB LEU A 463 -7.542 5.840 -6.801 1.00 41.18 C -ATOM 3487 CG LEU A 463 -6.669 6.008 -5.556 1.00 41.03 C -ATOM 3488 CD1 LEU A 463 -5.639 7.114 -5.743 1.00 36.51 C -ATOM 3489 CD2 LEU A 463 -7.573 6.315 -4.370 1.00 43.70 C -ATOM 0 H LEU A 463 -7.146 3.372 -6.673 1.00 41.36 H new -ATOM 0 HA LEU A 463 -9.253 5.027 -5.780 1.00 43.98 H new -ATOM 0 HB2 LEU A 463 -6.895 5.557 -7.644 1.00 41.18 H new -ATOM 0 HB3 LEU A 463 -7.986 6.815 -7.049 1.00 41.18 H new -ATOM 0 HG LEU A 463 -6.113 5.076 -5.376 1.00 41.03 H new -ATOM 0 HD11 LEU A 463 -5.031 7.207 -4.831 1.00 36.51 H new -ATOM 0 HD12 LEU A 463 -4.987 6.869 -6.595 1.00 36.51 H new -ATOM 0 HD13 LEU A 463 -6.154 8.066 -5.938 1.00 36.51 H new -ATOM 0 HD21 LEU A 463 -6.961 6.439 -3.464 1.00 43.70 H new -ATOM 0 HD22 LEU A 463 -8.132 7.242 -4.564 1.00 43.70 H new -ATOM 0 HD23 LEU A 463 -8.280 5.485 -4.223 1.00 43.70 H new -ATOM 3490 N HIS A 464 -9.174 4.290 -9.024 1.00 48.05 N -ATOM 3491 CA HIS A 464 -9.956 4.310 -10.256 1.00 48.75 C -ATOM 3492 C HIS A 464 -11.290 3.561 -10.153 1.00 51.17 C -ATOM 3493 O HIS A 464 -12.302 4.006 -10.699 1.00 50.51 O -ATOM 3494 CB HIS A 464 -9.127 3.727 -11.400 1.00 45.07 C -ATOM 3495 CG HIS A 464 -9.885 3.571 -12.681 1.00 42.76 C -ATOM 3496 ND1 HIS A 464 -9.982 4.577 -13.624 1.00 40.53 N -ATOM 3497 CD2 HIS A 464 -10.577 2.520 -13.181 1.00 40.82 C -ATOM 3498 CE1 HIS A 464 -10.694 4.149 -14.650 1.00 38.54 C -ATOM 3499 NE2 HIS A 464 -11.067 2.905 -14.407 1.00 41.22 N -ATOM 0 H HIS A 464 -8.313 3.785 -9.091 1.00 48.05 H new -ATOM 0 HA HIS A 464 -10.204 5.364 -10.450 1.00 48.75 H new -ATOM 0 HB2 HIS A 464 -8.257 4.377 -11.577 1.00 45.07 H new -ATOM 0 HB3 HIS A 464 -8.738 2.745 -11.094 1.00 45.07 H new -ATOM 0 HD2 HIS A 464 -10.720 1.542 -12.698 1.00 40.82 H new -ATOM 0 HE1 HIS A 464 -10.935 4.729 -15.553 1.00 38.54 H new -ATOM 0 HE2 HIS A 464 -11.617 2.335 -15.017 1.00 41.22 H new -ATOM 3500 N GLU A 465 -11.290 2.426 -9.461 1.00 54.62 N -ATOM 3501 CA GLU A 465 -12.500 1.613 -9.296 1.00 59.12 C -ATOM 3502 C GLU A 465 -13.667 2.401 -8.668 1.00 61.96 C -ATOM 3503 O GLU A 465 -14.842 2.094 -8.910 1.00 61.61 O -ATOM 3504 CB GLU A 465 -12.159 0.380 -8.456 1.00 60.78 C -ATOM 3505 CG GLU A 465 -13.323 -0.506 -8.065 1.00 64.30 C -ATOM 3506 CD GLU A 465 -12.862 -1.766 -7.338 1.00 66.36 C -ATOM 3507 OE1 GLU A 465 -11.835 -1.692 -6.618 1.00 65.74 O -ATOM 3508 OE2 GLU A 465 -13.531 -2.820 -7.476 1.00 67.35 O -ATOM 0 H GLU A 465 -10.480 2.051 -9.011 1.00 54.62 H new -ATOM 0 HA GLU A 465 -12.844 1.306 -10.295 1.00 59.12 H new -ATOM 0 HB2 GLU A 465 -11.433 -0.229 -9.015 1.00 60.78 H new -ATOM 0 HB3 GLU A 465 -11.656 0.716 -7.537 1.00 60.78 H new -ATOM 0 HG2 GLU A 465 -14.012 0.058 -7.419 1.00 64.30 H new -ATOM 0 HG3 GLU A 465 -13.887 -0.789 -8.966 1.00 64.30 H new -ATOM 3509 N LYS A 466 -13.330 3.422 -7.878 1.00 63.22 N -ATOM 3510 CA LYS A 466 -14.318 4.275 -7.221 1.00 65.61 C -ATOM 3511 C LYS A 466 -15.222 4.962 -8.256 1.00 65.63 C -ATOM 3512 O LYS A 466 -16.439 5.061 -8.069 1.00 66.81 O -ATOM 3513 CB LYS A 466 -13.587 5.328 -6.373 1.00 67.59 C -ATOM 3514 CG LYS A 466 -14.475 6.271 -5.562 1.00 68.40 C -ATOM 3515 CD LYS A 466 -13.612 7.284 -4.798 1.00 69.11 C -ATOM 3516 CE LYS A 466 -14.411 8.069 -3.751 1.00 69.77 C -ATOM 3517 NZ LYS A 466 -13.524 8.878 -2.848 1.00 68.14 N -ATOM 0 H LYS A 466 -12.383 3.675 -7.681 1.00 63.22 H new -ATOM 0 HA LYS A 466 -14.955 3.654 -6.574 1.00 65.61 H new -ATOM 0 HB2 LYS A 466 -12.911 4.806 -5.679 1.00 67.59 H new -ATOM 0 HB3 LYS A 466 -12.957 5.934 -7.041 1.00 67.59 H new -ATOM 0 HG2 LYS A 466 -15.169 6.800 -6.232 1.00 68.40 H new -ATOM 0 HG3 LYS A 466 -15.088 5.693 -4.855 1.00 68.40 H new -ATOM 0 HD2 LYS A 466 -12.785 6.755 -4.302 1.00 69.11 H new -ATOM 0 HD3 LYS A 466 -13.160 7.988 -5.513 1.00 69.11 H new -ATOM 0 HE2 LYS A 466 -15.121 8.738 -4.260 1.00 69.77 H new -ATOM 0 HE3 LYS A 466 -15.006 7.369 -3.146 1.00 69.77 H new -ATOM 0 HZ1 LYS A 466 -14.040 9.651 -2.478 1.00 68.14 H new -ATOM 0 HZ2 LYS A 466 -13.200 8.304 -2.096 1.00 68.14 H new -ATOM 0 HZ3 LYS A 466 -12.741 9.219 -3.368 1.00 68.14 H new -ATOM 3518 N THR A 467 -14.614 5.428 -9.346 1.00 64.16 N -ATOM 3519 CA THR A 467 -15.328 6.108 -10.428 1.00 62.13 C -ATOM 3520 C THR A 467 -14.652 5.736 -11.742 1.00 59.07 C -ATOM 3521 O THR A 467 -13.765 6.449 -12.223 1.00 57.76 O -ATOM 3522 CB THR A 467 -15.254 7.634 -10.269 1.00 64.58 C -ATOM 3523 OG1 THR A 467 -14.627 7.957 -9.017 1.00 66.34 O -ATOM 3524 CG2 THR A 467 -16.658 8.239 -10.324 1.00 66.39 C -ATOM 0 H THR A 467 -13.630 5.346 -9.502 1.00 64.16 H new -ATOM 0 HA THR A 467 -16.384 5.801 -10.407 1.00 62.13 H new -ATOM 0 HB THR A 467 -14.658 8.054 -11.093 1.00 64.58 H new -ATOM 0 HG1 THR A 467 -14.578 8.951 -8.915 1.00 66.34 H new -ATOM 0 HG21 THR A 467 -16.592 9.331 -10.209 1.00 66.39 H new -ATOM 0 HG22 THR A 467 -17.123 8.000 -11.292 1.00 66.39 H new -ATOM 0 HG23 THR A 467 -17.270 7.822 -9.511 1.00 66.39 H new -ATOM 3525 N PRO A 468 -15.059 4.607 -12.336 1.00 56.12 N -ATOM 3526 CA PRO A 468 -14.470 4.151 -13.599 1.00 54.79 C -ATOM 3527 C PRO A 468 -14.699 5.055 -14.809 1.00 54.33 C -ATOM 3528 O PRO A 468 -15.835 5.455 -15.104 1.00 55.62 O -ATOM 3529 CB PRO A 468 -15.069 2.750 -13.777 1.00 54.28 C -ATOM 3530 CG PRO A 468 -16.344 2.803 -13.018 1.00 54.30 C -ATOM 3531 CD PRO A 468 -16.016 3.623 -11.802 1.00 54.58 C -ATOM 0 HA PRO A 468 -13.371 4.163 -13.544 1.00 54.79 H new -ATOM 0 HB2 PRO A 468 -15.242 2.518 -14.838 1.00 54.28 H new -ATOM 0 HB3 PRO A 468 -14.398 1.972 -13.383 1.00 54.28 H new -ATOM 0 HG2 PRO A 468 -17.146 3.267 -13.611 1.00 54.30 H new -ATOM 0 HG3 PRO A 468 -16.690 1.796 -12.742 1.00 54.30 H new -ATOM 0 HD2 PRO A 468 -16.909 4.107 -11.380 1.00 54.58 H new -ATOM 0 HD3 PRO A 468 -15.573 3.012 -11.002 1.00 54.58 H new -ATOM 3532 N VAL A 469 -13.616 5.374 -15.513 1.00 51.31 N -ATOM 3533 CA VAL A 469 -13.712 6.228 -16.691 1.00 50.92 C -ATOM 3534 C VAL A 469 -12.873 5.717 -17.851 1.00 51.06 C -ATOM 3535 O VAL A 469 -12.965 6.232 -18.968 1.00 51.95 O -ATOM 3536 CB VAL A 469 -13.260 7.671 -16.378 1.00 50.08 C -ATOM 3537 CG1 VAL A 469 -14.306 8.371 -15.527 1.00 49.24 C -ATOM 3538 CG2 VAL A 469 -11.914 7.649 -15.652 1.00 49.74 C -ATOM 0 H VAL A 469 -12.691 5.064 -15.295 1.00 51.31 H new -ATOM 0 HA VAL A 469 -14.773 6.213 -16.979 1.00 50.92 H new -ATOM 0 HB VAL A 469 -13.145 8.225 -17.322 1.00 50.08 H new -ATOM 0 HG11 VAL A 469 -13.975 9.397 -15.309 1.00 49.24 H new -ATOM 0 HG12 VAL A 469 -15.262 8.402 -16.071 1.00 49.24 H new -ATOM 0 HG13 VAL A 469 -14.439 7.822 -14.583 1.00 49.24 H new -ATOM 0 HG21 VAL A 469 -11.598 8.680 -15.432 1.00 49.74 H new -ATOM 0 HG22 VAL A 469 -12.013 7.088 -14.711 1.00 49.74 H new -ATOM 0 HG23 VAL A 469 -11.161 7.163 -16.290 1.00 49.74 H new -ATOM 3539 N SER A 470 -12.058 4.703 -17.585 1.00 48.70 N -ATOM 3540 CA SER A 470 -11.191 4.146 -18.608 1.00 46.35 C -ATOM 3541 C SER A 470 -11.258 2.625 -18.680 1.00 45.33 C -ATOM 3542 O SER A 470 -10.797 1.939 -17.768 1.00 45.75 O -ATOM 3543 CB SER A 470 -9.755 4.590 -18.331 1.00 45.49 C -ATOM 3544 OG SER A 470 -8.848 3.938 -19.191 1.00 48.51 O -ATOM 0 H SER A 470 -11.983 4.262 -16.690 1.00 48.70 H new -ATOM 0 HA SER A 470 -11.538 4.522 -19.582 1.00 46.35 H new -ATOM 0 HB2 SER A 470 -9.672 5.679 -18.462 1.00 45.49 H new -ATOM 0 HB3 SER A 470 -9.495 4.372 -17.285 1.00 45.49 H new -ATOM 0 HG SER A 470 -7.945 4.360 -19.106 1.00 48.51 H new -ATOM 3545 N ASP A 471 -11.841 2.093 -19.750 1.00 44.00 N -ATOM 3546 CA ASP A 471 -11.924 0.646 -19.911 1.00 44.40 C -ATOM 3547 C ASP A 471 -10.533 0.043 -19.933 1.00 41.81 C -ATOM 3548 O ASP A 471 -10.371 -1.135 -19.647 1.00 41.90 O -ATOM 3549 CB ASP A 471 -12.593 0.250 -21.228 1.00 50.31 C -ATOM 3550 CG ASP A 471 -14.025 0.690 -21.312 1.00 56.38 C -ATOM 3551 OD1 ASP A 471 -14.759 0.558 -20.298 1.00 58.26 O -ATOM 3552 OD2 ASP A 471 -14.414 1.155 -22.408 1.00 59.97 O -ATOM 0 H ASP A 471 -12.249 2.623 -20.493 1.00 44.00 H new -ATOM 0 HA ASP A 471 -12.519 0.274 -19.063 1.00 44.40 H new -ATOM 0 HB2 ASP A 471 -12.030 0.689 -22.065 1.00 50.31 H new -ATOM 0 HB3 ASP A 471 -12.543 -0.843 -21.344 1.00 50.31 H new -ATOM 3553 N ARG A 472 -9.539 0.844 -20.304 1.00 37.78 N -ATOM 3554 CA ARG A 472 -8.175 0.346 -20.374 1.00 38.01 C -ATOM 3555 C ARG A 472 -7.548 0.182 -18.978 1.00 36.91 C -ATOM 3556 O ARG A 472 -6.670 -0.652 -18.783 1.00 33.65 O -ATOM 3557 CB ARG A 472 -7.318 1.269 -21.254 1.00 36.71 C -ATOM 3558 CG ARG A 472 -7.846 1.435 -22.689 1.00 36.76 C -ATOM 3559 CD ARG A 472 -7.115 2.578 -23.408 1.00 36.26 C -ATOM 3560 NE ARG A 472 -6.196 2.028 -24.394 1.00 43.28 N -ATOM 3561 CZ ARG A 472 -4.952 2.441 -24.561 1.00 41.87 C -ATOM 3562 NH1 ARG A 472 -4.457 3.413 -23.825 1.00 44.12 N -ATOM 3563 NH2 ARG A 472 -4.193 1.850 -25.445 1.00 45.84 N -ATOM 0 H ARG A 472 -9.649 1.806 -20.552 1.00 37.78 H new -ATOM 0 HA ARG A 472 -8.207 -0.654 -20.831 1.00 38.01 H new -ATOM 0 HB2 ARG A 472 -7.259 2.260 -20.779 1.00 36.71 H new -ATOM 0 HB3 ARG A 472 -6.293 0.871 -21.295 1.00 36.71 H new -ATOM 0 HG2 ARG A 472 -7.709 0.497 -23.247 1.00 36.76 H new -ATOM 0 HG3 ARG A 472 -8.926 1.641 -22.666 1.00 36.76 H new -ATOM 0 HD2 ARG A 472 -7.843 3.241 -23.899 1.00 36.26 H new -ATOM 0 HD3 ARG A 472 -6.564 3.190 -22.679 1.00 36.26 H new -ATOM 0 HE ARG A 472 -6.527 1.291 -24.983 1.00 43.28 H new -ATOM 0 HH11 ARG A 472 -5.024 3.850 -23.127 1.00 44.12 H new -ATOM 0 HH12 ARG A 472 -3.514 3.714 -23.963 1.00 44.12 H new -ATOM 0 HH21 ARG A 472 -4.555 1.092 -25.988 1.00 45.84 H new -ATOM 0 HH22 ARG A 472 -3.250 2.155 -25.579 1.00 45.84 H new -ATOM 3564 N VAL A 473 -7.982 0.996 -18.023 1.00 35.14 N -ATOM 3565 CA VAL A 473 -7.475 0.869 -16.680 1.00 35.68 C -ATOM 3566 C VAL A 473 -8.190 -0.337 -16.076 1.00 36.21 C -ATOM 3567 O VAL A 473 -7.568 -1.176 -15.447 1.00 35.45 O -ATOM 3568 CB VAL A 473 -7.775 2.117 -15.832 1.00 35.95 C -ATOM 3569 CG1 VAL A 473 -7.565 1.801 -14.349 1.00 33.81 C -ATOM 3570 CG2 VAL A 473 -6.876 3.231 -16.248 1.00 32.21 C -ATOM 0 H VAL A 473 -8.658 1.721 -18.155 1.00 35.14 H new -ATOM 0 HA VAL A 473 -6.381 0.751 -16.696 1.00 35.68 H new -ATOM 0 HB VAL A 473 -8.821 2.419 -15.987 1.00 35.95 H new -ATOM 0 HG11 VAL A 473 -7.781 2.697 -13.748 1.00 33.81 H new -ATOM 0 HG12 VAL A 473 -8.240 0.987 -14.048 1.00 33.81 H new -ATOM 0 HG13 VAL A 473 -6.522 1.492 -14.183 1.00 33.81 H new -ATOM 0 HG21 VAL A 473 -7.091 4.123 -15.641 1.00 32.21 H new -ATOM 0 HG22 VAL A 473 -5.828 2.932 -16.100 1.00 32.21 H new -ATOM 0 HG23 VAL A 473 -7.044 3.462 -17.310 1.00 32.21 H new -ATOM 3571 N THR A 474 -9.496 -0.432 -16.307 1.00 35.96 N -ATOM 3572 CA THR A 474 -10.292 -1.540 -15.785 1.00 36.47 C -ATOM 3573 C THR A 474 -9.752 -2.903 -16.233 1.00 37.09 C -ATOM 3574 O THR A 474 -9.448 -3.762 -15.412 1.00 35.67 O -ATOM 3575 CB THR A 474 -11.774 -1.404 -16.216 1.00 35.14 C -ATOM 3576 OG1 THR A 474 -12.331 -0.223 -15.624 1.00 38.19 O -ATOM 3577 CG2 THR A 474 -12.581 -2.602 -15.762 1.00 34.79 C -ATOM 0 H THR A 474 -10.017 0.233 -16.843 1.00 35.96 H new -ATOM 0 HA THR A 474 -10.222 -1.489 -14.688 1.00 36.47 H new -ATOM 0 HB THR A 474 -11.813 -1.343 -17.314 1.00 35.14 H new -ATOM 0 HG1 THR A 474 -13.287 -0.130 -15.901 1.00 38.19 H new -ATOM 0 HG21 THR A 474 -13.627 -2.482 -16.079 1.00 34.79 H new -ATOM 0 HG22 THR A 474 -12.165 -3.516 -16.211 1.00 34.79 H new -ATOM 0 HG23 THR A 474 -12.538 -2.680 -14.666 1.00 34.79 H new -ATOM 3578 N LYS A 475 -9.648 -3.097 -17.541 1.00 37.11 N -ATOM 3579 CA LYS A 475 -9.132 -4.338 -18.087 1.00 36.84 C -ATOM 3580 C LYS A 475 -7.786 -4.727 -17.448 1.00 36.27 C -ATOM 3581 O LYS A 475 -7.624 -5.842 -16.959 1.00 37.53 O -ATOM 3582 CB LYS A 475 -8.984 -4.200 -19.603 1.00 39.03 C -ATOM 3583 CG LYS A 475 -8.240 -5.345 -20.244 1.00 41.12 C -ATOM 3584 CD LYS A 475 -8.214 -5.235 -21.739 1.00 45.69 C -ATOM 3585 CE LYS A 475 -7.078 -6.097 -22.305 1.00 49.40 C -ATOM 3586 NZ LYS A 475 -5.718 -5.585 -21.867 1.00 51.11 N -ATOM 0 H LYS A 475 -9.911 -2.420 -18.229 1.00 37.11 H new -ATOM 0 HA LYS A 475 -9.846 -5.142 -17.855 1.00 36.84 H new -ATOM 0 HB2 LYS A 475 -9.984 -4.125 -20.055 1.00 39.03 H new -ATOM 0 HB3 LYS A 475 -8.458 -3.260 -19.828 1.00 39.03 H new -ATOM 0 HG2 LYS A 475 -7.209 -5.370 -19.862 1.00 41.12 H new -ATOM 0 HG3 LYS A 475 -8.713 -6.295 -19.956 1.00 41.12 H new -ATOM 0 HD2 LYS A 475 -9.178 -5.562 -22.157 1.00 45.69 H new -ATOM 0 HD3 LYS A 475 -8.074 -4.185 -22.036 1.00 45.69 H new -ATOM 0 HE2 LYS A 475 -7.204 -7.138 -21.971 1.00 49.40 H new -ATOM 0 HE3 LYS A 475 -7.133 -6.103 -23.404 1.00 49.40 H new -ATOM 0 HZ1 LYS A 475 -5.028 -5.855 -22.538 1.00 51.11 H new -ATOM 0 HZ2 LYS A 475 -5.743 -4.588 -21.798 1.00 51.11 H new -ATOM 0 HZ3 LYS A 475 -5.486 -5.974 -20.976 1.00 51.11 H new -ATOM 3587 N CYS A 476 -6.825 -3.811 -17.446 1.00 34.53 N -ATOM 3588 CA CYS A 476 -5.531 -4.103 -16.856 1.00 36.83 C -ATOM 3589 C CYS A 476 -5.574 -4.343 -15.341 1.00 37.32 C -ATOM 3590 O CYS A 476 -4.687 -5.004 -14.792 1.00 37.75 O -ATOM 3591 CB CYS A 476 -4.529 -2.979 -17.140 1.00 35.16 C -ATOM 3592 SG CYS A 476 -3.694 -3.041 -18.756 1.00 32.33 S -ATOM 0 H CYS A 476 -6.915 -2.893 -17.833 1.00 34.53 H new -ATOM 0 HA CYS A 476 -5.211 -5.041 -17.333 1.00 36.83 H new -ATOM 0 HB2 CYS A 476 -5.056 -2.017 -17.059 1.00 35.16 H new -ATOM 0 HB3 CYS A 476 -3.761 -2.992 -16.353 1.00 35.16 H new -ATOM 3593 N CYS A 477 -6.584 -3.812 -14.660 1.00 35.50 N -ATOM 3594 CA CYS A 477 -6.663 -3.994 -13.218 1.00 34.98 C -ATOM 3595 C CYS A 477 -7.362 -5.275 -12.799 1.00 36.28 C -ATOM 3596 O CYS A 477 -7.059 -5.832 -11.741 1.00 36.18 O -ATOM 3597 CB CYS A 477 -7.377 -2.810 -12.561 1.00 31.26 C -ATOM 3598 SG CYS A 477 -6.418 -1.268 -12.530 1.00 31.93 S -ATOM 0 H CYS A 477 -7.326 -3.276 -15.063 1.00 35.50 H new -ATOM 0 HA CYS A 477 -5.619 -4.060 -12.877 1.00 34.98 H new -ATOM 0 HB2 CYS A 477 -8.322 -2.628 -13.094 1.00 31.26 H new -ATOM 0 HB3 CYS A 477 -7.638 -3.084 -11.528 1.00 31.26 H new -ATOM 3599 N THR A 478 -8.276 -5.760 -13.628 1.00 37.46 N -ATOM 3600 CA THR A 478 -9.038 -6.949 -13.277 1.00 38.22 C -ATOM 3601 C THR A 478 -8.702 -8.252 -13.991 1.00 39.15 C -ATOM 3602 O THR A 478 -9.130 -9.317 -13.555 1.00 38.78 O -ATOM 3603 CB THR A 478 -10.544 -6.679 -13.475 1.00 38.27 C -ATOM 3604 OG1 THR A 478 -10.790 -6.355 -14.849 1.00 38.57 O -ATOM 3605 CG2 THR A 478 -10.991 -5.513 -12.600 1.00 36.77 C -ATOM 0 H THR A 478 -8.501 -5.363 -14.518 1.00 37.46 H new -ATOM 0 HA THR A 478 -8.748 -7.120 -12.230 1.00 38.22 H new -ATOM 0 HB THR A 478 -11.108 -7.580 -13.192 1.00 38.27 H new -ATOM 0 HG1 THR A 478 -10.407 -5.454 -15.053 1.00 38.57 H new -ATOM 0 HG21 THR A 478 -12.065 -5.332 -12.751 1.00 36.77 H new -ATOM 0 HG22 THR A 478 -10.805 -5.755 -11.543 1.00 36.77 H new -ATOM 0 HG23 THR A 478 -10.425 -4.610 -12.874 1.00 36.77 H new -ATOM 3606 N GLU A 479 -7.939 -8.175 -15.073 1.00 40.86 N -ATOM 3607 CA GLU A 479 -7.610 -9.363 -15.852 1.00 44.43 C -ATOM 3608 C GLU A 479 -6.686 -10.354 -15.145 1.00 44.14 C -ATOM 3609 O GLU A 479 -6.933 -11.558 -15.128 1.00 45.24 O -ATOM 3610 CB GLU A 479 -6.997 -8.924 -17.177 1.00 49.21 C -ATOM 3611 CG GLU A 479 -6.804 -10.030 -18.183 1.00 55.78 C -ATOM 3612 CD GLU A 479 -6.565 -9.483 -19.582 1.00 60.05 C -ATOM 3613 OE1 GLU A 479 -5.536 -8.796 -19.795 1.00 60.02 O -ATOM 3614 OE2 GLU A 479 -7.419 -9.739 -20.463 1.00 63.59 O -ATOM 0 H GLU A 479 -7.546 -7.325 -15.423 1.00 40.86 H new -ATOM 0 HA GLU A 479 -8.552 -9.911 -16.006 1.00 44.43 H new -ATOM 0 HB2 GLU A 479 -7.639 -8.150 -17.623 1.00 49.21 H new -ATOM 0 HB3 GLU A 479 -6.022 -8.456 -16.976 1.00 49.21 H new -ATOM 0 HG2 GLU A 479 -5.950 -10.655 -17.882 1.00 55.78 H new -ATOM 0 HG3 GLU A 479 -7.692 -10.680 -18.189 1.00 55.78 H new -ATOM 3615 N SER A 480 -5.607 -9.846 -14.578 1.00 43.76 N -ATOM 3616 CA SER A 480 -4.662 -10.682 -13.869 1.00 41.07 C -ATOM 3617 C SER A 480 -3.945 -9.874 -12.824 1.00 40.45 C -ATOM 3618 O SER A 480 -3.421 -8.804 -13.112 1.00 41.70 O -ATOM 3619 CB SER A 480 -3.615 -11.244 -14.810 1.00 42.34 C -ATOM 3620 OG SER A 480 -2.447 -11.566 -14.073 1.00 43.76 O -ATOM 0 H SER A 480 -5.370 -8.875 -14.596 1.00 43.76 H new -ATOM 0 HA SER A 480 -5.231 -11.504 -13.410 1.00 41.07 H new -ATOM 0 HB2 SER A 480 -4.003 -12.141 -15.316 1.00 42.34 H new -ATOM 0 HB3 SER A 480 -3.378 -10.510 -15.594 1.00 42.34 H new -ATOM 0 HG SER A 480 -1.755 -11.939 -14.691 1.00 43.76 H new -ATOM 3621 N LEU A 481 -3.902 -10.389 -11.608 1.00 38.77 N -ATOM 3622 CA LEU A 481 -3.209 -9.689 -10.561 1.00 36.95 C -ATOM 3623 C LEU A 481 -1.716 -9.566 -10.893 1.00 36.54 C -ATOM 3624 O LEU A 481 -1.143 -8.467 -10.850 1.00 37.49 O -ATOM 3625 CB LEU A 481 -3.413 -10.432 -9.232 1.00 38.84 C -ATOM 3626 CG LEU A 481 -2.791 -9.797 -7.984 1.00 39.53 C -ATOM 3627 CD1 LEU A 481 -3.207 -8.317 -7.877 1.00 39.76 C -ATOM 3628 CD2 LEU A 481 -3.247 -10.576 -6.746 1.00 39.56 C -ATOM 0 H LEU A 481 -4.323 -11.255 -11.338 1.00 38.77 H new -ATOM 0 HA LEU A 481 -3.618 -8.672 -10.470 1.00 36.95 H new -ATOM 0 HB2 LEU A 481 -4.494 -10.537 -9.060 1.00 38.84 H new -ATOM 0 HB3 LEU A 481 -3.004 -11.447 -9.340 1.00 38.84 H new -ATOM 0 HG LEU A 481 -1.694 -9.839 -8.055 1.00 39.53 H new -ATOM 0 HD11 LEU A 481 -2.755 -7.873 -6.978 1.00 39.76 H new -ATOM 0 HD12 LEU A 481 -2.861 -7.773 -8.768 1.00 39.76 H new -ATOM 0 HD13 LEU A 481 -4.303 -8.248 -7.808 1.00 39.76 H new -ATOM 0 HD21 LEU A 481 -2.804 -10.126 -5.845 1.00 39.56 H new -ATOM 0 HD22 LEU A 481 -4.344 -10.539 -6.672 1.00 39.56 H new -ATOM 0 HD23 LEU A 481 -2.921 -11.623 -6.830 1.00 39.56 H new -ATOM 3629 N VAL A 482 -1.093 -10.678 -11.275 1.00 35.34 N -ATOM 3630 CA VAL A 482 0.353 -10.687 -11.542 1.00 35.00 C -ATOM 3631 C VAL A 482 0.833 -10.018 -12.828 1.00 35.11 C -ATOM 3632 O VAL A 482 2.004 -9.648 -12.940 1.00 35.40 O -ATOM 3633 CB VAL A 482 0.920 -12.159 -11.456 1.00 35.56 C -ATOM 3634 CG1 VAL A 482 0.407 -12.833 -10.170 1.00 35.08 C -ATOM 3635 CG2 VAL A 482 0.512 -12.981 -12.651 1.00 34.54 C -ATOM 0 H VAL A 482 -1.546 -11.560 -11.404 1.00 35.34 H new -ATOM 0 HA VAL A 482 0.760 -10.047 -10.746 1.00 35.00 H new -ATOM 0 HB VAL A 482 2.018 -12.100 -11.442 1.00 35.56 H new -ATOM 0 HG11 VAL A 482 0.802 -13.858 -10.110 1.00 35.08 H new -ATOM 0 HG12 VAL A 482 0.745 -12.259 -9.295 1.00 35.08 H new -ATOM 0 HG13 VAL A 482 -0.692 -12.864 -10.185 1.00 35.08 H new -ATOM 0 HG21 VAL A 482 0.924 -13.997 -12.556 1.00 34.54 H new -ATOM 0 HG22 VAL A 482 -0.585 -13.034 -12.703 1.00 34.54 H new -ATOM 0 HG23 VAL A 482 0.899 -12.513 -13.568 1.00 34.54 H new -ATOM 3636 N ASN A 483 -0.063 -9.848 -13.794 1.00 35.61 N -ATOM 3637 CA ASN A 483 0.308 -9.214 -15.062 1.00 37.12 C -ATOM 3638 C ASN A 483 -0.021 -7.720 -15.203 1.00 35.10 C -ATOM 3639 O ASN A 483 0.164 -7.137 -16.268 1.00 36.70 O -ATOM 3640 CB ASN A 483 -0.310 -10.005 -16.215 1.00 36.96 C -ATOM 3641 CG ASN A 483 0.450 -11.287 -16.484 1.00 39.86 C -ATOM 3642 OD1 ASN A 483 -0.098 -12.264 -16.987 1.00 41.92 O -ATOM 3643 ND2 ASN A 483 1.741 -11.279 -16.155 1.00 41.19 N -ATOM 0 H ASN A 483 -1.021 -10.129 -13.731 1.00 35.61 H new -ATOM 0 HA ASN A 483 1.407 -9.242 -15.086 1.00 37.12 H new -ATOM 0 HB2 ASN A 483 -1.358 -10.242 -15.978 1.00 36.96 H new -ATOM 0 HB3 ASN A 483 -0.318 -9.385 -17.124 1.00 36.96 H new -ATOM 0 HD21 ASN A 483 2.303 -12.090 -16.316 1.00 41.19 H new -ATOM 0 HD22 ASN A 483 2.148 -10.462 -15.747 1.00 41.19 H new -ATOM 3644 N ARG A 484 -0.470 -7.107 -14.118 1.00 31.87 N -ATOM 3645 CA ARG A 484 -0.827 -5.707 -14.129 1.00 29.91 C -ATOM 3646 C ARG A 484 0.246 -4.819 -14.669 1.00 30.26 C -ATOM 3647 O ARG A 484 -0.023 -3.958 -15.516 1.00 30.11 O -ATOM 3648 CB ARG A 484 -1.197 -5.237 -12.725 1.00 27.01 C -ATOM 3649 CG ARG A 484 -2.571 -5.694 -12.311 1.00 21.84 C -ATOM 3650 CD ARG A 484 -2.903 -5.071 -10.964 1.00 23.90 C -ATOM 3651 NE ARG A 484 -4.288 -5.341 -10.604 1.00 25.77 N -ATOM 3652 CZ ARG A 484 -4.843 -4.938 -9.471 1.00 25.62 C -ATOM 3653 NH1 ARG A 484 -4.108 -4.269 -8.587 1.00 26.50 N -ATOM 3654 NH2 ARG A 484 -6.143 -5.137 -9.261 1.00 22.70 N -ATOM 0 H ARG A 484 -0.592 -7.557 -13.233 1.00 31.87 H new -ATOM 0 HA ARG A 484 -1.691 -5.627 -14.805 1.00 29.91 H new -ATOM 0 HB2 ARG A 484 -0.455 -5.616 -12.007 1.00 27.01 H new -ATOM 0 HB3 ARG A 484 -1.151 -4.139 -12.685 1.00 27.01 H new -ATOM 0 HG2 ARG A 484 -3.316 -5.396 -13.064 1.00 21.84 H new -ATOM 0 HG3 ARG A 484 -2.604 -6.791 -12.243 1.00 21.84 H new -ATOM 0 HD2 ARG A 484 -2.232 -5.474 -10.191 1.00 23.90 H new -ATOM 0 HD3 ARG A 484 -2.733 -3.985 -11.003 1.00 23.90 H new -ATOM 0 HE ARG A 484 -4.851 -5.859 -11.248 1.00 25.77 H new -ATOM 0 HH11 ARG A 484 -3.146 -4.075 -8.781 1.00 26.50 H new -ATOM 0 HH12 ARG A 484 -4.517 -3.960 -7.728 1.00 26.50 H new -ATOM 0 HH21 ARG A 484 -6.698 -5.590 -9.958 1.00 22.70 H new -ATOM 0 HH22 ARG A 484 -6.564 -4.833 -8.406 1.00 22.70 H new -ATOM 3655 N ARG A 485 1.467 -5.023 -14.189 1.00 28.97 N -ATOM 3656 CA ARG A 485 2.577 -4.196 -14.624 1.00 29.21 C -ATOM 3657 C ARG A 485 2.846 -4.387 -16.122 1.00 31.24 C -ATOM 3658 O ARG A 485 2.959 -3.412 -16.866 1.00 34.57 O -ATOM 3659 CB ARG A 485 3.802 -4.501 -13.762 1.00 28.26 C -ATOM 3660 CG ARG A 485 4.887 -3.442 -13.776 1.00 28.34 C -ATOM 3661 CD ARG A 485 5.701 -3.530 -15.021 1.00 28.85 C -ATOM 3662 NE ARG A 485 6.372 -4.814 -15.071 1.00 37.08 N -ATOM 3663 CZ ARG A 485 6.944 -5.315 -16.155 1.00 39.05 C -ATOM 3664 NH1 ARG A 485 6.929 -4.625 -17.296 1.00 36.84 N -ATOM 3665 NH2 ARG A 485 7.498 -6.522 -16.102 1.00 37.97 N -ATOM 0 H ARG A 485 1.703 -5.730 -13.522 1.00 28.97 H new -ATOM 0 HA ARG A 485 2.325 -3.134 -14.490 1.00 29.21 H new -ATOM 0 HB2 ARG A 485 3.471 -4.648 -12.723 1.00 28.26 H new -ATOM 0 HB3 ARG A 485 4.238 -5.453 -14.099 1.00 28.26 H new -ATOM 0 HG2 ARG A 485 4.432 -2.444 -13.700 1.00 28.34 H new -ATOM 0 HG3 ARG A 485 5.538 -3.566 -12.898 1.00 28.34 H new -ATOM 0 HD2 ARG A 485 5.056 -3.407 -15.903 1.00 28.85 H new -ATOM 0 HD3 ARG A 485 6.441 -2.716 -15.047 1.00 28.85 H new -ATOM 0 HE ARG A 485 6.405 -5.357 -14.232 1.00 37.08 H new -ATOM 0 HH11 ARG A 485 6.486 -3.729 -17.333 1.00 36.84 H new -ATOM 0 HH12 ARG A 485 7.361 -5.003 -18.115 1.00 36.84 H new -ATOM 0 HH21 ARG A 485 7.480 -7.043 -15.249 1.00 37.97 H new -ATOM 0 HH22 ARG A 485 7.932 -6.909 -16.915 1.00 37.97 H new -ATOM 3666 N PRO A 486 2.950 -5.641 -16.597 1.00 33.01 N -ATOM 3667 CA PRO A 486 3.197 -5.808 -18.040 1.00 33.60 C -ATOM 3668 C PRO A 486 2.037 -5.247 -18.882 1.00 32.97 C -ATOM 3669 O PRO A 486 2.262 -4.741 -19.969 1.00 35.33 O -ATOM 3670 CB PRO A 486 3.311 -7.335 -18.214 1.00 31.41 C -ATOM 3671 CG PRO A 486 3.826 -7.800 -16.892 1.00 35.47 C -ATOM 3672 CD PRO A 486 3.070 -6.930 -15.881 1.00 32.19 C -ATOM 0 HA PRO A 486 4.093 -5.266 -18.378 1.00 33.60 H new -ATOM 0 HB2 PRO A 486 2.338 -7.789 -18.452 1.00 31.41 H new -ATOM 0 HB3 PRO A 486 3.998 -7.599 -19.032 1.00 31.41 H new -ATOM 0 HG2 PRO A 486 3.626 -8.870 -16.734 1.00 35.47 H new -ATOM 0 HG3 PRO A 486 4.914 -7.661 -16.811 1.00 35.47 H new -ATOM 0 HD2 PRO A 486 2.086 -7.353 -15.631 1.00 32.19 H new -ATOM 0 HD3 PRO A 486 3.624 -6.824 -14.936 1.00 32.19 H new -ATOM 3673 N CYS A 487 0.806 -5.388 -18.396 1.00 32.33 N -ATOM 3674 CA CYS A 487 -0.393 -4.899 -19.100 1.00 32.38 C -ATOM 3675 C CYS A 487 -0.276 -3.375 -19.285 1.00 32.67 C -ATOM 3676 O CYS A 487 -0.370 -2.865 -20.409 1.00 33.29 O -ATOM 3677 CB CYS A 487 -1.642 -5.260 -18.289 1.00 30.39 C -ATOM 3678 SG CYS A 487 -3.281 -5.016 -19.064 1.00 33.53 S -ATOM 0 H CYS A 487 0.608 -5.834 -17.523 1.00 32.33 H new -ATOM 0 HA CYS A 487 -0.476 -5.371 -20.090 1.00 32.38 H new -ATOM 0 HB2 CYS A 487 -1.561 -6.319 -18.002 1.00 30.39 H new -ATOM 0 HB3 CYS A 487 -1.620 -4.672 -17.359 1.00 30.39 H new -ATOM 3679 N PHE A 488 -0.023 -2.661 -18.190 1.00 31.36 N -ATOM 3680 CA PHE A 488 0.134 -1.214 -18.243 1.00 32.38 C -ATOM 3681 C PHE A 488 1.308 -0.762 -19.131 1.00 33.95 C -ATOM 3682 O PHE A 488 1.171 0.216 -19.897 1.00 31.52 O -ATOM 3683 CB PHE A 488 0.269 -0.634 -16.819 1.00 32.85 C -ATOM 3684 CG PHE A 488 -1.055 -0.411 -16.126 1.00 30.82 C -ATOM 3685 CD1 PHE A 488 -1.955 0.539 -16.608 1.00 31.97 C -ATOM 3686 CD2 PHE A 488 -1.427 -1.189 -15.035 1.00 31.79 C -ATOM 3687 CE1 PHE A 488 -3.227 0.705 -16.008 1.00 30.97 C -ATOM 3688 CE2 PHE A 488 -2.681 -1.045 -14.427 1.00 30.47 C -ATOM 3689 CZ PHE A 488 -3.586 -0.092 -14.919 1.00 34.76 C -ATOM 0 H PHE A 488 0.075 -3.055 -17.276 1.00 31.36 H new -ATOM 0 HA PHE A 488 -0.778 -0.816 -18.713 1.00 32.38 H new -ATOM 0 HB2 PHE A 488 0.880 -1.317 -16.211 1.00 32.85 H new -ATOM 0 HB3 PHE A 488 0.811 0.322 -16.872 1.00 32.85 H new -ATOM 0 HD1 PHE A 488 -1.673 1.168 -17.466 1.00 31.97 H new -ATOM 0 HD2 PHE A 488 -0.721 -1.934 -14.640 1.00 31.79 H new -ATOM 0 HE1 PHE A 488 -3.928 1.458 -16.398 1.00 30.97 H new -ATOM 0 HE2 PHE A 488 -2.955 -1.676 -13.568 1.00 30.47 H new -ATOM 0 HZ PHE A 488 -4.573 0.027 -14.449 1.00 34.76 H new -ATOM 3690 N SER A 489 2.445 -1.464 -19.051 1.00 33.25 N -ATOM 3691 CA SER A 489 3.615 -1.105 -19.859 1.00 33.89 C -ATOM 3692 C SER A 489 3.367 -1.307 -21.338 1.00 34.81 C -ATOM 3693 O SER A 489 3.983 -0.646 -22.169 1.00 36.47 O -ATOM 3694 CB SER A 489 4.838 -1.950 -19.503 1.00 36.18 C -ATOM 3695 OG SER A 489 5.306 -1.679 -18.201 1.00 42.99 O -ATOM 0 H SER A 489 2.576 -2.257 -18.456 1.00 33.25 H new -ATOM 0 HA SER A 489 3.799 -0.043 -19.638 1.00 33.89 H new -ATOM 0 HB2 SER A 489 4.582 -3.017 -19.585 1.00 36.18 H new -ATOM 0 HB3 SER A 489 5.641 -1.755 -20.229 1.00 36.18 H new -ATOM 0 HG SER A 489 4.669 -2.061 -17.531 1.00 42.99 H new -ATOM 3696 N ALA A 490 2.489 -2.241 -21.668 1.00 33.45 N -ATOM 3697 CA ALA A 490 2.214 -2.528 -23.057 1.00 35.54 C -ATOM 3698 C ALA A 490 1.355 -1.427 -23.698 1.00 38.19 C -ATOM 3699 O ALA A 490 1.317 -1.289 -24.920 1.00 40.47 O -ATOM 3700 CB ALA A 490 1.517 -3.893 -23.168 1.00 30.73 C -ATOM 0 H ALA A 490 1.974 -2.793 -21.012 1.00 33.45 H new -ATOM 0 HA ALA A 490 3.168 -2.559 -23.604 1.00 35.54 H new -ATOM 0 HB1 ALA A 490 1.307 -4.113 -24.225 1.00 30.73 H new -ATOM 0 HB2 ALA A 490 2.172 -4.674 -22.754 1.00 30.73 H new -ATOM 0 HB3 ALA A 490 0.573 -3.870 -22.604 1.00 30.73 H new -ATOM 3701 N LEU A 491 0.658 -0.654 -22.880 1.00 38.24 N -ATOM 3702 CA LEU A 491 -0.185 0.401 -23.407 1.00 39.18 C -ATOM 3703 C LEU A 491 0.698 1.527 -23.921 1.00 40.93 C -ATOM 3704 O LEU A 491 1.741 1.837 -23.341 1.00 42.98 O -ATOM 3705 CB LEU A 491 -1.142 0.919 -22.322 1.00 38.99 C -ATOM 3706 CG LEU A 491 -2.163 -0.055 -21.723 1.00 36.45 C -ATOM 3707 CD1 LEU A 491 -3.156 0.720 -20.897 1.00 39.23 C -ATOM 3708 CD2 LEU A 491 -2.900 -0.771 -22.824 1.00 38.99 C -ATOM 0 H LEU A 491 0.660 -0.735 -21.883 1.00 38.24 H new -ATOM 0 HA LEU A 491 -0.794 0.006 -24.233 1.00 39.18 H new -ATOM 0 HB2 LEU A 491 -0.531 1.313 -21.497 1.00 38.99 H new -ATOM 0 HB3 LEU A 491 -1.698 1.769 -22.744 1.00 38.99 H new -ATOM 0 HG LEU A 491 -1.637 -0.791 -21.097 1.00 36.45 H new -ATOM 0 HD11 LEU A 491 -3.893 0.028 -20.463 1.00 39.23 H new -ATOM 0 HD12 LEU A 491 -2.629 1.247 -20.088 1.00 39.23 H new -ATOM 0 HD13 LEU A 491 -3.673 1.452 -21.535 1.00 39.23 H new -ATOM 0 HD21 LEU A 491 -3.630 -1.467 -22.385 1.00 38.99 H new -ATOM 0 HD22 LEU A 491 -3.426 -0.037 -23.452 1.00 38.99 H new -ATOM 0 HD23 LEU A 491 -2.183 -1.333 -23.441 1.00 38.99 H new -ATOM 3709 N GLU A 492 0.282 2.137 -25.024 1.00 42.28 N -ATOM 3710 CA GLU A 492 1.042 3.219 -25.633 1.00 42.49 C -ATOM 3711 C GLU A 492 0.194 4.486 -25.558 1.00 41.65 C -ATOM 3712 O GLU A 492 0.267 5.211 -24.565 1.00 40.23 O -ATOM 3713 CB GLU A 492 1.365 2.855 -27.081 1.00 45.72 C -ATOM 3714 CG GLU A 492 2.438 3.713 -27.694 1.00 53.49 C -ATOM 3715 CD GLU A 492 3.759 3.571 -26.963 1.00 57.14 C -ATOM 3716 OE1 GLU A 492 4.220 2.415 -26.790 1.00 57.68 O -ATOM 3717 OE2 GLU A 492 4.327 4.615 -26.567 1.00 58.36 O -ATOM 0 H GLU A 492 -0.563 1.904 -25.506 1.00 42.28 H new -ATOM 0 HA GLU A 492 1.993 3.385 -25.106 1.00 42.49 H new -ATOM 0 HB2 GLU A 492 1.681 1.802 -27.124 1.00 45.72 H new -ATOM 0 HB3 GLU A 492 0.449 2.941 -27.685 1.00 45.72 H new -ATOM 0 HG2 GLU A 492 2.571 3.435 -28.750 1.00 53.49 H new -ATOM 0 HG3 GLU A 492 2.120 4.766 -27.676 1.00 53.49 H new -ATOM 3718 N VAL A 493 -0.604 4.770 -26.593 1.00 38.72 N -ATOM 3719 CA VAL A 493 -1.456 5.949 -26.541 1.00 38.12 C -ATOM 3720 C VAL A 493 -2.883 5.546 -26.865 1.00 37.29 C -ATOM 3721 O VAL A 493 -3.118 4.708 -27.739 1.00 36.57 O -ATOM 3722 CB VAL A 493 -0.988 7.078 -27.506 1.00 40.50 C -ATOM 3723 CG1 VAL A 493 0.529 7.129 -27.565 1.00 40.09 C -ATOM 3724 CG2 VAL A 493 -1.579 6.892 -28.860 1.00 41.80 C -ATOM 0 H VAL A 493 -0.673 4.228 -27.430 1.00 38.72 H new -ATOM 0 HA VAL A 493 -1.392 6.360 -25.523 1.00 38.12 H new -ATOM 0 HB VAL A 493 -1.344 8.043 -27.118 1.00 40.50 H new -ATOM 0 HG11 VAL A 493 0.843 7.930 -28.250 1.00 40.09 H new -ATOM 0 HG12 VAL A 493 0.929 7.328 -26.560 1.00 40.09 H new -ATOM 0 HG13 VAL A 493 0.915 6.165 -27.928 1.00 40.09 H new -ATOM 0 HG21 VAL A 493 -1.236 7.699 -29.524 1.00 41.80 H new -ATOM 0 HG22 VAL A 493 -1.262 5.921 -29.269 1.00 41.80 H new -ATOM 0 HG23 VAL A 493 -2.676 6.918 -28.788 1.00 41.80 H new -ATOM 3725 N ASP A 494 -3.839 6.107 -26.129 1.00 35.78 N -ATOM 3726 CA ASP A 494 -5.232 5.779 -26.375 1.00 35.90 C -ATOM 3727 C ASP A 494 -5.604 6.514 -27.673 1.00 37.65 C -ATOM 3728 O ASP A 494 -5.725 7.743 -27.695 1.00 34.98 O -ATOM 3729 CB ASP A 494 -6.095 6.251 -25.208 1.00 35.91 C -ATOM 3730 CG ASP A 494 -7.512 5.750 -25.305 1.00 37.33 C -ATOM 3731 OD1 ASP A 494 -7.944 5.393 -26.430 1.00 40.23 O -ATOM 3732 OD2 ASP A 494 -8.203 5.720 -24.263 1.00 38.30 O -ATOM 0 H ASP A 494 -3.680 6.762 -25.390 1.00 35.78 H new -ATOM 0 HA ASP A 494 -5.394 4.695 -26.471 1.00 35.90 H new -ATOM 0 HB2 ASP A 494 -5.650 5.906 -24.263 1.00 35.91 H new -ATOM 0 HB3 ASP A 494 -6.099 7.351 -25.179 1.00 35.91 H new -ATOM 3733 N GLU A 495 -5.749 5.744 -28.749 1.00 38.62 N -ATOM 3734 CA GLU A 495 -6.059 6.269 -30.082 1.00 39.71 C -ATOM 3735 C GLU A 495 -7.487 6.753 -30.290 1.00 41.16 C -ATOM 3736 O GLU A 495 -7.751 7.469 -31.234 1.00 41.77 O -ATOM 3737 CB GLU A 495 -5.739 5.210 -31.144 1.00 35.21 C -ATOM 3738 CG GLU A 495 -4.277 4.843 -31.205 1.00 36.08 C -ATOM 3739 CD GLU A 495 -4.013 3.534 -31.954 1.00 33.49 C -ATOM 3740 OE1 GLU A 495 -4.822 2.593 -31.847 1.00 35.56 O -ATOM 3741 OE2 GLU A 495 -2.979 3.440 -32.642 1.00 36.95 O -ATOM 0 H GLU A 495 -5.656 4.749 -28.723 1.00 38.62 H new -ATOM 0 HA GLU A 495 -5.425 7.163 -30.180 1.00 39.71 H new -ATOM 0 HB2 GLU A 495 -6.328 4.304 -30.937 1.00 35.21 H new -ATOM 0 HB3 GLU A 495 -6.057 5.582 -32.129 1.00 35.21 H new -ATOM 0 HG2 GLU A 495 -3.722 5.656 -31.695 1.00 36.08 H new -ATOM 0 HG3 GLU A 495 -3.884 4.757 -30.181 1.00 36.08 H new -ATOM 3742 N THR A 496 -8.402 6.370 -29.410 1.00 45.56 N -ATOM 3743 CA THR A 496 -9.799 6.762 -29.550 1.00 46.72 C -ATOM 3744 C THR A 496 -10.131 7.994 -28.714 1.00 48.58 C -ATOM 3745 O THR A 496 -11.245 8.523 -28.773 1.00 50.16 O -ATOM 3746 CB THR A 496 -10.734 5.610 -29.130 1.00 45.16 C -ATOM 3747 OG1 THR A 496 -10.571 5.352 -27.734 1.00 48.14 O -ATOM 3748 CG2 THR A 496 -10.404 4.338 -29.912 1.00 43.49 C -ATOM 0 H THR A 496 -8.208 5.802 -28.610 1.00 45.56 H new -ATOM 0 HA THR A 496 -9.955 7.003 -30.612 1.00 46.72 H new -ATOM 0 HB THR A 496 -11.772 5.904 -29.344 1.00 45.16 H new -ATOM 0 HG1 THR A 496 -9.612 5.477 -27.481 1.00 48.14 H new -ATOM 0 HG21 THR A 496 -11.080 3.529 -29.599 1.00 43.49 H new -ATOM 0 HG22 THR A 496 -10.531 4.526 -30.988 1.00 43.49 H new -ATOM 0 HG23 THR A 496 -9.363 4.043 -29.712 1.00 43.49 H new -ATOM 3749 N TYR A 497 -9.152 8.454 -27.949 1.00 49.49 N -ATOM 3750 CA TYR A 497 -9.317 9.610 -27.076 1.00 49.30 C -ATOM 3751 C TYR A 497 -9.551 10.951 -27.758 1.00 52.60 C -ATOM 3752 O TYR A 497 -8.748 11.386 -28.589 1.00 51.64 O -ATOM 3753 CB TYR A 497 -8.092 9.771 -26.201 1.00 44.42 C -ATOM 3754 CG TYR A 497 -8.105 11.035 -25.376 1.00 38.88 C -ATOM 3755 CD1 TYR A 497 -9.084 11.243 -24.403 1.00 36.29 C -ATOM 3756 CD2 TYR A 497 -7.111 11.994 -25.529 1.00 35.76 C -ATOM 3757 CE1 TYR A 497 -9.062 12.360 -23.602 1.00 33.03 C -ATOM 3758 CE2 TYR A 497 -7.086 13.117 -24.734 1.00 35.63 C -ATOM 3759 CZ TYR A 497 -8.062 13.296 -23.770 1.00 34.64 C -ATOM 3760 OH TYR A 497 -8.038 14.429 -22.983 1.00 38.65 O -ATOM 0 H TYR A 497 -8.240 8.046 -27.916 1.00 49.49 H new -ATOM 0 HA TYR A 497 -10.235 9.378 -26.516 1.00 49.30 H new -ATOM 0 HB2 TYR A 497 -8.015 8.904 -25.528 1.00 44.42 H new -ATOM 0 HB3 TYR A 497 -7.194 9.766 -26.836 1.00 44.42 H new -ATOM 0 HD1 TYR A 497 -9.886 10.501 -24.275 1.00 36.29 H new -ATOM 0 HD2 TYR A 497 -6.334 11.854 -26.295 1.00 35.76 H new -ATOM 0 HE1 TYR A 497 -9.835 12.507 -22.833 1.00 33.03 H new -ATOM 0 HE2 TYR A 497 -6.294 13.869 -24.864 1.00 35.63 H new -ATOM 0 HH TYR A 497 -7.632 15.184 -23.497 1.00 38.65 H new -ATOM 3761 N VAL A 498 -10.624 11.631 -27.363 1.00 55.35 N -ATOM 3762 CA VAL A 498 -10.923 12.940 -27.927 1.00 59.38 C -ATOM 3763 C VAL A 498 -10.330 14.026 -27.036 1.00 60.73 C -ATOM 3764 O VAL A 498 -10.667 14.119 -25.864 1.00 59.82 O -ATOM 3765 CB VAL A 498 -12.451 13.167 -28.051 1.00 61.08 C -ATOM 3766 CG1 VAL A 498 -12.726 14.620 -28.404 1.00 62.70 C -ATOM 3767 CG2 VAL A 498 -13.039 12.249 -29.122 1.00 60.13 C -ATOM 0 H VAL A 498 -11.278 11.308 -26.679 1.00 55.35 H new -ATOM 0 HA VAL A 498 -10.481 12.985 -28.933 1.00 59.38 H new -ATOM 0 HB VAL A 498 -12.926 12.931 -27.087 1.00 61.08 H new -ATOM 0 HG11 VAL A 498 -13.811 14.778 -28.491 1.00 62.70 H new -ATOM 0 HG12 VAL A 498 -12.324 15.272 -27.615 1.00 62.70 H new -ATOM 0 HG13 VAL A 498 -12.243 14.863 -29.362 1.00 62.70 H new -ATOM 0 HG21 VAL A 498 -14.123 12.421 -29.199 1.00 60.13 H new -ATOM 0 HG22 VAL A 498 -12.565 12.464 -30.091 1.00 60.13 H new -ATOM 0 HG23 VAL A 498 -12.853 11.200 -28.849 1.00 60.13 H new -ATOM 3768 N PRO A 499 -9.429 14.850 -27.587 1.00 63.34 N -ATOM 3769 CA PRO A 499 -8.753 15.950 -26.899 1.00 66.62 C -ATOM 3770 C PRO A 499 -9.710 16.902 -26.199 1.00 71.23 C -ATOM 3771 O PRO A 499 -10.802 17.179 -26.688 1.00 71.09 O -ATOM 3772 CB PRO A 499 -7.984 16.628 -28.020 1.00 65.45 C -ATOM 3773 CG PRO A 499 -7.582 15.471 -28.859 1.00 64.42 C -ATOM 3774 CD PRO A 499 -8.868 14.666 -28.935 1.00 63.74 C -ATOM 0 HA PRO A 499 -8.111 15.598 -26.078 1.00 66.62 H new -ATOM 0 HB2 PRO A 499 -8.609 17.342 -28.575 1.00 65.45 H new -ATOM 0 HB3 PRO A 499 -7.114 17.187 -27.644 1.00 65.45 H new -ATOM 0 HG2 PRO A 499 -7.235 15.786 -29.854 1.00 64.42 H new -ATOM 0 HG3 PRO A 499 -6.764 14.896 -28.401 1.00 64.42 H new -ATOM 0 HD2 PRO A 499 -9.544 15.044 -29.716 1.00 63.74 H new -ATOM 0 HD3 PRO A 499 -8.677 13.606 -29.160 1.00 63.74 H new -ATOM 3775 N LYS A 500 -9.273 17.406 -25.049 1.00 76.91 N -ATOM 3776 CA LYS A 500 -10.059 18.316 -24.225 1.00 82.12 C -ATOM 3777 C LYS A 500 -9.949 19.752 -24.711 1.00 85.52 C -ATOM 3778 O LYS A 500 -8.993 20.116 -25.401 1.00 85.15 O -ATOM 3779 CB LYS A 500 -9.570 18.241 -22.773 1.00 82.17 C -ATOM 3780 CG LYS A 500 -10.664 18.176 -21.717 1.00 82.87 C -ATOM 3781 CD LYS A 500 -10.055 18.064 -20.322 1.00 83.11 C -ATOM 3782 CE LYS A 500 -11.095 17.670 -19.283 1.00 83.91 C -ATOM 3783 NZ LYS A 500 -10.486 17.486 -17.934 1.00 83.07 N -ATOM 0 H LYS A 500 -8.373 17.196 -24.668 1.00 76.91 H new -ATOM 0 HA LYS A 500 -11.113 18.008 -24.295 1.00 82.12 H new -ATOM 0 HB2 LYS A 500 -8.928 17.354 -22.666 1.00 82.17 H new -ATOM 0 HB3 LYS A 500 -8.941 19.120 -22.570 1.00 82.17 H new -ATOM 0 HG2 LYS A 500 -11.294 19.075 -21.777 1.00 82.87 H new -ATOM 0 HG3 LYS A 500 -11.317 17.312 -21.909 1.00 82.87 H new -ATOM 0 HD2 LYS A 500 -9.246 17.318 -20.333 1.00 83.11 H new -ATOM 0 HD3 LYS A 500 -9.602 19.026 -20.041 1.00 83.11 H new -ATOM 0 HE2 LYS A 500 -11.874 18.445 -19.231 1.00 83.91 H new -ATOM 0 HE3 LYS A 500 -11.589 16.737 -19.593 1.00 83.91 H new -ATOM 0 HZ1 LYS A 500 -11.197 17.228 -17.279 1.00 83.07 H new -ATOM 0 HZ2 LYS A 500 -9.794 16.765 -17.976 1.00 83.07 H new -ATOM 0 HZ3 LYS A 500 -10.058 18.341 -17.642 1.00 83.07 H new -ATOM 3784 N GLU A 501 -10.933 20.567 -24.340 1.00 90.07 N -ATOM 3785 CA GLU A 501 -10.937 21.981 -24.718 1.00 94.35 C -ATOM 3786 C GLU A 501 -10.513 22.820 -23.505 1.00 96.71 C -ATOM 3787 O GLU A 501 -11.021 22.625 -22.400 1.00 97.05 O -ATOM 3788 CB GLU A 501 -12.339 22.392 -25.189 1.00 95.16 C -ATOM 3789 CG GLU A 501 -12.916 21.515 -26.316 1.00 96.71 C -ATOM 3790 CD GLU A 501 -12.838 22.157 -27.700 1.00 97.22 C -ATOM 3791 OE1 GLU A 501 -13.273 21.509 -28.677 1.00 97.31 O -ATOM 3792 OE2 GLU A 501 -12.351 23.303 -27.817 1.00 97.73 O -ATOM 0 H GLU A 501 -11.719 20.282 -23.792 1.00 90.07 H new -ATOM 0 HA GLU A 501 -10.231 22.150 -25.544 1.00 94.35 H new -ATOM 0 HB2 GLU A 501 -13.025 22.360 -24.329 1.00 95.16 H new -ATOM 0 HB3 GLU A 501 -12.305 23.436 -25.535 1.00 95.16 H new -ATOM 0 HG2 GLU A 501 -12.375 20.557 -26.336 1.00 96.71 H new -ATOM 0 HG3 GLU A 501 -13.967 21.286 -26.087 1.00 96.71 H new -ATOM 3793 N PHE A 502 -9.574 23.740 -23.723 1.00 99.97 N -ATOM 3794 CA PHE A 502 -9.037 24.628 -22.678 1.00103.48 C -ATOM 3795 C PHE A 502 -10.080 25.297 -21.760 1.00105.86 C -ATOM 3796 O PHE A 502 -11.222 25.526 -22.156 1.00106.16 O -ATOM 3797 CB PHE A 502 -8.141 25.679 -23.365 1.00103.49 C -ATOM 3798 CG PHE A 502 -7.614 26.766 -22.460 1.00104.73 C -ATOM 3799 CD1 PHE A 502 -8.398 27.887 -22.138 1.00104.90 C -ATOM 3800 CD2 PHE A 502 -6.285 26.726 -22.023 1.00105.41 C -ATOM 3801 CE1 PHE A 502 -7.853 28.946 -21.414 1.00105.62 C -ATOM 3802 CE2 PHE A 502 -5.740 27.774 -21.303 1.00105.90 C -ATOM 3803 CZ PHE A 502 -6.518 28.896 -20.991 1.00105.74 C -ATOM 0 H PHE A 502 -9.164 23.893 -24.622 1.00 99.97 H new -ATOM 0 HA PHE A 502 -8.467 23.993 -21.984 1.00103.48 H new -ATOM 0 HB2 PHE A 502 -7.287 25.163 -23.827 1.00103.49 H new -ATOM 0 HB3 PHE A 502 -8.712 26.148 -24.180 1.00103.49 H new -ATOM 0 HD1 PHE A 502 -9.449 27.929 -22.460 1.00104.90 H new -ATOM 0 HD2 PHE A 502 -5.664 25.848 -22.256 1.00105.41 H new -ATOM 0 HE1 PHE A 502 -8.472 29.823 -21.174 1.00105.62 H new -ATOM 0 HE2 PHE A 502 -4.691 27.726 -20.974 1.00105.90 H new -ATOM 0 HZ PHE A 502 -6.085 29.730 -20.419 1.00105.74 H new -ATOM 3804 N ASN A 503 -9.672 25.573 -20.522 1.00108.92 N -ATOM 3805 CA ASN A 503 -10.511 26.238 -19.520 1.00112.23 C -ATOM 3806 C ASN A 503 -9.662 27.302 -18.839 1.00114.50 C -ATOM 3807 O ASN A 503 -8.686 26.974 -18.165 1.00115.11 O -ATOM 3808 CB ASN A 503 -10.996 25.256 -18.455 1.00112.75 C -ATOM 3809 CG ASN A 503 -12.030 24.307 -18.978 1.00113.50 C -ATOM 3810 OD1 ASN A 503 -13.059 24.728 -19.509 1.00113.10 O -ATOM 3811 ND2 ASN A 503 -11.773 23.014 -18.833 1.00114.58 N -ATOM 0 H ASN A 503 -8.758 25.344 -20.187 1.00108.92 H new -ATOM 0 HA ASN A 503 -11.391 26.668 -20.020 1.00112.23 H new -ATOM 0 HB2 ASN A 503 -10.139 24.684 -18.071 1.00112.75 H new -ATOM 0 HB3 ASN A 503 -11.414 25.817 -17.606 1.00112.75 H new -ATOM 0 HD21 ASN A 503 -12.429 22.334 -19.161 1.00114.58 H new -ATOM 0 HD22 ASN A 503 -10.924 22.719 -18.395 1.00114.58 H new -ATOM 3812 N ALA A 504 -10.030 28.568 -19.012 1.00116.75 N -ATOM 3813 CA ALA A 504 -9.284 29.674 -18.415 1.00118.57 C -ATOM 3814 C ALA A 504 -8.812 29.381 -16.991 1.00120.15 C -ATOM 3815 O ALA A 504 -7.628 29.532 -16.676 1.00120.39 O -ATOM 3816 CB ALA A 504 -10.137 30.940 -18.428 1.00117.86 C -ATOM 0 H ALA A 504 -10.825 28.849 -19.550 1.00116.75 H new -ATOM 0 HA ALA A 504 -8.381 29.816 -19.026 1.00118.57 H new -ATOM 0 HB1 ALA A 504 -9.571 31.769 -17.978 1.00117.86 H new -ATOM 0 HB2 ALA A 504 -10.398 31.196 -19.465 1.00117.86 H new -ATOM 0 HB3 ALA A 504 -11.057 30.769 -17.850 1.00117.86 H new -ATOM 3817 N GLU A 505 -9.741 28.951 -16.141 1.00121.91 N -ATOM 3818 CA GLU A 505 -9.450 28.647 -14.740 1.00123.72 C -ATOM 3819 C GLU A 505 -8.335 27.621 -14.512 1.00125.12 C -ATOM 3820 O GLU A 505 -7.517 27.774 -13.606 1.00125.17 O -ATOM 3821 CB GLU A 505 -10.730 28.164 -14.041 1.00123.09 C -ATOM 0 H GLU A 505 -10.697 28.806 -16.397 1.00121.91 H new -ATOM 0 HA GLU A 505 -9.080 29.590 -14.310 1.00123.72 H new -ATOM 3822 N THR A 506 -8.304 26.584 -15.342 1.00126.65 N -ATOM 3823 CA THR A 506 -7.321 25.510 -15.216 1.00127.70 C -ATOM 3824 C THR A 506 -5.861 25.943 -15.398 1.00128.56 C -ATOM 3825 O THR A 506 -4.965 25.386 -14.767 1.00128.44 O -ATOM 3826 CB THR A 506 -7.651 24.360 -16.205 1.00127.64 C -ATOM 3827 OG1 THR A 506 -8.998 23.927 -15.975 1.00126.87 O -ATOM 3828 CG2 THR A 506 -6.700 23.178 -16.010 1.00127.91 C -ATOM 0 H THR A 506 -8.942 26.465 -16.102 1.00126.65 H new -ATOM 0 HA THR A 506 -7.404 25.168 -14.174 1.00127.70 H new -ATOM 0 HB THR A 506 -7.534 24.731 -17.234 1.00127.64 H new -ATOM 0 HG1 THR A 506 -9.223 23.187 -16.608 1.00126.87 H new -ATOM 0 HG21 THR A 506 -6.956 22.379 -16.722 1.00127.91 H new -ATOM 0 HG22 THR A 506 -5.665 23.507 -16.185 1.00127.91 H new -ATOM 0 HG23 THR A 506 -6.794 22.797 -14.983 1.00127.91 H new -ATOM 3829 N PHE A 507 -5.615 26.943 -16.235 1.00129.89 N -ATOM 3830 CA PHE A 507 -4.245 27.368 -16.473 1.00131.26 C -ATOM 3831 C PHE A 507 -3.919 28.768 -15.971 1.00132.19 C -ATOM 3832 O PHE A 507 -3.006 29.420 -16.490 1.00132.00 O -ATOM 3833 CB PHE A 507 -3.936 27.256 -17.966 1.00131.52 C -ATOM 3834 CG PHE A 507 -4.109 25.864 -18.514 1.00131.50 C -ATOM 3835 CD1 PHE A 507 -5.351 25.243 -18.478 1.00131.62 C -ATOM 3836 CD2 PHE A 507 -3.024 25.173 -19.050 1.00131.14 C -ATOM 3837 CE1 PHE A 507 -5.517 23.956 -18.964 1.00131.36 C -ATOM 3838 CE2 PHE A 507 -3.167 23.881 -19.544 1.00131.08 C -ATOM 3839 CZ PHE A 507 -4.422 23.269 -19.501 1.00131.03 C -ATOM 0 H PHE A 507 -6.313 27.452 -16.738 1.00129.89 H new -ATOM 0 HA PHE A 507 -3.605 26.694 -15.885 1.00131.26 H new -ATOM 0 HB2 PHE A 507 -4.592 27.943 -18.520 1.00131.52 H new -ATOM 0 HB3 PHE A 507 -2.902 27.585 -18.144 1.00131.52 H new -ATOM 0 HD1 PHE A 507 -6.214 25.780 -18.058 1.00131.62 H new -ATOM 0 HD2 PHE A 507 -2.037 25.658 -19.083 1.00131.14 H new -ATOM 0 HE1 PHE A 507 -6.506 23.476 -18.928 1.00131.36 H new -ATOM 0 HE2 PHE A 507 -2.302 23.347 -19.964 1.00131.08 H new -ATOM 0 HZ PHE A 507 -4.550 22.248 -19.889 1.00131.03 H new -ATOM 3840 N THR A 508 -4.658 29.229 -14.961 1.00133.47 N -ATOM 3841 CA THR A 508 -4.441 30.564 -14.386 1.00134.66 C -ATOM 3842 C THR A 508 -3.667 30.485 -13.083 1.00135.16 C -ATOM 3843 O THR A 508 -4.223 30.142 -12.037 1.00135.20 O -ATOM 3844 CB THR A 508 -5.768 31.303 -14.072 1.00134.60 C -ATOM 3845 OG1 THR A 508 -6.536 31.454 -15.272 1.00134.53 O -ATOM 3846 CG2 THR A 508 -5.476 32.699 -13.498 1.00134.53 C -ATOM 0 H THR A 508 -5.397 28.711 -14.531 1.00133.47 H new -ATOM 0 HA THR A 508 -3.877 31.117 -15.152 1.00134.66 H new -ATOM 0 HB THR A 508 -6.331 30.710 -13.336 1.00134.60 H new -ATOM 0 HG1 THR A 508 -6.963 30.581 -15.507 1.00134.53 H new -ATOM 0 HG21 THR A 508 -6.424 33.212 -13.280 1.00134.53 H new -ATOM 0 HG22 THR A 508 -4.892 32.600 -12.571 1.00134.53 H new -ATOM 0 HG23 THR A 508 -4.903 33.285 -14.232 1.00134.53 H new -ATOM 3847 N PHE A 509 -2.387 30.821 -13.144 1.00135.76 N -ATOM 3848 CA PHE A 509 -1.556 30.783 -11.958 1.00136.05 C -ATOM 3849 C PHE A 509 -1.627 32.078 -11.174 1.00136.24 C -ATOM 3850 O PHE A 509 -1.498 33.176 -11.720 1.00136.47 O -ATOM 3851 CB PHE A 509 -0.106 30.490 -12.328 1.00135.90 C -ATOM 0 H PHE A 509 -1.918 31.114 -13.977 1.00135.76 H new -ATOM 0 HA PHE A 509 -1.944 29.975 -11.320 1.00136.05 H new -ATOM 3852 N HIS A 510 -1.813 31.933 -9.874 1.00136.15 N -ATOM 3853 CA HIS A 510 -1.923 33.081 -9.008 1.00136.15 C -ATOM 3854 C HIS A 510 -0.701 33.203 -8.130 1.00136.09 C -ATOM 3855 O HIS A 510 0.210 32.374 -8.188 1.00136.47 O -ATOM 3856 CB HIS A 510 -3.170 32.957 -8.133 1.00135.95 C -ATOM 0 H HIS A 510 -1.889 31.050 -9.410 1.00136.15 H new -ATOM 0 HA HIS A 510 -2.002 33.982 -9.634 1.00136.15 H new -ATOM 3857 N ALA A 511 -0.709 34.245 -7.305 1.00135.60 N -ATOM 3858 CA ALA A 511 0.375 34.532 -6.375 1.00134.89 C -ATOM 3859 C ALA A 511 0.337 33.573 -5.190 1.00134.27 C -ATOM 3860 O ALA A 511 1.320 33.453 -4.463 1.00134.12 O -ATOM 3861 CB ALA A 511 0.271 35.978 -5.885 1.00135.30 C -ATOM 0 H ALA A 511 -1.459 34.905 -7.264 1.00135.60 H new -ATOM 0 HA ALA A 511 1.332 34.396 -6.900 1.00134.89 H new -ATOM 0 HB1 ALA A 511 1.092 36.188 -5.184 1.00135.30 H new -ATOM 0 HB2 ALA A 511 0.339 36.662 -6.744 1.00135.30 H new -ATOM 0 HB3 ALA A 511 -0.693 36.125 -5.375 1.00135.30 H new -ATOM 3862 N ASP A 512 -0.792 32.893 -4.995 1.00133.22 N -ATOM 3863 CA ASP A 512 -0.924 31.937 -3.892 1.00132.06 C -ATOM 3864 C ASP A 512 -0.022 30.723 -4.068 1.00131.76 C -ATOM 3865 O ASP A 512 0.039 29.878 -3.190 1.00131.76 O -ATOM 3866 CB ASP A 512 -2.357 31.417 -3.776 1.00131.13 C -ATOM 3867 CG ASP A 512 -2.695 30.403 -4.860 1.00130.52 C -ATOM 3868 OD1 ASP A 512 -2.573 30.757 -6.049 1.00129.97 O -ATOM 3869 OD2 ASP A 512 -3.082 29.259 -4.535 1.00130.39 O -ATOM 0 H ASP A 512 -1.607 32.982 -5.568 1.00133.22 H new -ATOM 0 HA ASP A 512 -0.633 32.491 -2.987 1.00132.06 H new -ATOM 0 HB2 ASP A 512 -2.498 30.954 -2.788 1.00131.13 H new -ATOM 0 HB3 ASP A 512 -3.057 32.263 -3.838 1.00131.13 H new -ATOM 3870 N ILE A 513 0.637 30.612 -5.214 1.00131.45 N -ATOM 3871 CA ILE A 513 1.513 29.474 -5.470 1.00130.88 C -ATOM 3872 C ILE A 513 2.891 29.790 -4.906 1.00130.66 C -ATOM 3873 O ILE A 513 3.783 28.937 -4.887 1.00131.06 O -ATOM 3874 CB ILE A 513 1.661 29.227 -6.973 1.00130.58 C -ATOM 3875 CG1 ILE A 513 2.488 30.344 -7.599 1.00130.08 C -ATOM 3876 CG2 ILE A 513 0.306 29.290 -7.630 1.00130.46 C -ATOM 3877 CD1 ILE A 513 2.800 30.121 -9.062 1.00129.88 C -ATOM 0 H ILE A 513 0.585 31.275 -5.960 1.00131.45 H new -ATOM 0 HA ILE A 513 1.079 28.580 -4.998 1.00130.88 H new -ATOM 0 HB ILE A 513 2.136 28.245 -7.115 1.00130.58 H new -ATOM 0 HG12 ILE A 513 1.946 31.295 -7.489 1.00130.08 H new -ATOM 0 HG13 ILE A 513 3.432 30.445 -7.043 1.00130.08 H new -ATOM 0 HG21 ILE A 513 0.413 29.112 -8.710 1.00130.46 H new -ATOM 0 HG22 ILE A 513 -0.349 28.520 -7.196 1.00130.46 H new -ATOM 0 HG23 ILE A 513 -0.137 30.283 -7.464 1.00130.46 H new -ATOM 0 HD11 ILE A 513 3.396 30.963 -9.443 1.00129.88 H new -ATOM 0 HD12 ILE A 513 3.370 29.187 -9.178 1.00129.88 H new -ATOM 0 HD13 ILE A 513 1.861 30.050 -9.631 1.00129.88 H new -ATOM 3878 N CYS A 514 3.052 31.034 -4.463 1.00129.88 N -ATOM 3879 CA CYS A 514 4.313 31.525 -3.922 1.00128.63 C -ATOM 3880 C CYS A 514 4.443 31.154 -2.449 1.00126.90 C -ATOM 3881 O CYS A 514 5.539 30.879 -1.956 1.00126.59 O -ATOM 3882 CB CYS A 514 4.376 33.042 -4.099 1.00129.60 C -ATOM 3883 SG CYS A 514 3.774 33.670 -5.712 1.00130.91 S -ATOM 0 H CYS A 514 2.322 31.718 -4.470 1.00129.88 H new -ATOM 0 HA CYS A 514 5.149 31.059 -4.464 1.00128.63 H new -ATOM 0 HB2 CYS A 514 3.786 33.512 -3.298 1.00129.60 H new -ATOM 0 HB3 CYS A 514 5.418 33.367 -3.964 1.00129.60 H new -ATOM 3884 N THR A 515 3.314 31.145 -1.750 1.00124.74 N -ATOM 3885 CA THR A 515 3.312 30.773 -0.347 1.00122.90 C -ATOM 3886 C THR A 515 3.561 29.273 -0.219 1.00121.71 C -ATOM 3887 O THR A 515 4.252 28.830 0.702 1.00122.03 O -ATOM 3888 CB THR A 515 1.971 31.098 0.334 1.00122.99 C -ATOM 3889 OG1 THR A 515 2.038 30.687 1.703 1.00122.83 O -ATOM 3890 CG2 THR A 515 0.810 30.369 -0.341 1.00122.51 C -ATOM 0 H THR A 515 2.417 31.384 -2.122 1.00124.74 H new -ATOM 0 HA THR A 515 4.106 31.352 0.147 1.00122.90 H new -ATOM 0 HB THR A 515 1.795 32.181 0.254 1.00122.99 H new -ATOM 0 HG1 THR A 515 1.171 30.895 2.157 1.00122.83 H new -ATOM 0 HG21 THR A 515 -0.130 30.624 0.170 1.00122.51 H new -ATOM 0 HG22 THR A 515 0.748 30.675 -1.396 1.00122.51 H new -ATOM 0 HG23 THR A 515 0.975 29.283 -0.284 1.00122.51 H new -ATOM 3891 N LEU A 516 2.999 28.506 -1.156 1.00120.18 N -ATOM 3892 CA LEU A 516 3.125 27.049 -1.188 1.00117.98 C -ATOM 3893 C LEU A 516 4.580 26.595 -1.200 1.00116.73 C -ATOM 3894 O LEU A 516 5.430 27.199 -1.864 1.00116.44 O -ATOM 3895 CB LEU A 516 2.403 26.487 -2.418 1.00117.80 C -ATOM 0 H LEU A 516 2.450 28.876 -1.905 1.00120.18 H new -ATOM 0 HA LEU A 516 2.661 26.662 -0.268 1.00117.98 H new -ATOM 3896 N SER A 517 4.851 25.520 -0.462 1.00115.10 N -ATOM 3897 CA SER A 517 6.195 24.963 -0.361 1.00113.51 C -ATOM 3898 C SER A 517 6.801 24.647 -1.721 1.00112.22 C -ATOM 3899 O SER A 517 6.102 24.560 -2.730 1.00112.63 O -ATOM 3900 CB SER A 517 6.179 23.690 0.492 1.00113.43 C -ATOM 3901 OG SER A 517 5.362 22.690 -0.089 1.00113.28 O -ATOM 0 H SER A 517 4.163 25.025 0.068 1.00115.10 H new -ATOM 0 HA SER A 517 6.821 25.732 0.115 1.00113.51 H new -ATOM 0 HB2 SER A 517 7.205 23.309 0.605 1.00113.43 H new -ATOM 0 HB3 SER A 517 5.811 23.927 1.501 1.00113.43 H new -ATOM 0 HG SER A 517 5.373 21.873 0.488 1.00113.28 H new -ATOM 3902 N GLU A 518 8.116 24.479 -1.728 1.00110.53 N -ATOM 3903 CA GLU A 518 8.866 24.163 -2.933 1.00108.45 C -ATOM 3904 C GLU A 518 8.256 22.989 -3.694 1.00106.51 C -ATOM 3905 O GLU A 518 8.189 22.996 -4.922 1.00105.53 O -ATOM 3906 CB GLU A 518 10.310 23.841 -2.553 1.00109.49 C -ATOM 3907 CG GLU A 518 11.135 23.271 -3.678 1.00110.72 C -ATOM 3908 CD GLU A 518 10.911 24.013 -4.972 1.00111.35 C -ATOM 3909 OE1 GLU A 518 10.952 25.262 -4.954 1.00111.34 O -ATOM 3910 OE2 GLU A 518 10.691 23.347 -6.005 1.00111.85 O -ATOM 0 H GLU A 518 8.684 24.557 -0.908 1.00110.53 H new -ATOM 0 HA GLU A 518 8.832 25.039 -3.598 1.00108.45 H new -ATOM 0 HB2 GLU A 518 10.794 24.759 -2.188 1.00109.49 H new -ATOM 0 HB3 GLU A 518 10.306 23.125 -1.718 1.00109.49 H new -ATOM 0 HG2 GLU A 518 12.201 23.316 -3.410 1.00110.72 H new -ATOM 0 HG3 GLU A 518 10.882 22.209 -3.816 1.00110.72 H new -ATOM 3911 N LYS A 519 7.816 21.978 -2.955 1.00104.55 N -ATOM 3912 CA LYS A 519 7.215 20.797 -3.557 1.00101.98 C -ATOM 3913 C LYS A 519 5.803 21.087 -4.052 1.00100.50 C -ATOM 3914 O LYS A 519 5.425 20.677 -5.153 1.00100.60 O -ATOM 3915 CB LYS A 519 7.182 19.649 -2.545 1.00101.90 C -ATOM 0 H LYS A 519 7.864 21.954 -1.956 1.00104.55 H new -ATOM 0 HA LYS A 519 7.831 20.507 -4.421 1.00101.98 H new -ATOM 3916 N GLU A 520 5.021 21.790 -3.236 1.00 98.15 N -ATOM 3917 CA GLU A 520 3.651 22.128 -3.606 1.00 95.37 C -ATOM 3918 C GLU A 520 3.640 22.889 -4.927 1.00 92.86 C -ATOM 3919 O GLU A 520 2.603 23.014 -5.568 1.00 92.04 O -ATOM 3920 CB GLU A 520 2.994 22.971 -2.509 1.00 95.99 C -ATOM 0 H GLU A 520 5.305 22.127 -2.339 1.00 98.15 H new -ATOM 0 HA GLU A 520 3.078 21.196 -3.724 1.00 95.37 H new -ATOM 3921 N ARG A 521 4.804 23.392 -5.325 1.00 90.42 N -ATOM 3922 CA ARG A 521 4.938 24.126 -6.577 1.00 89.00 C -ATOM 3923 C ARG A 521 5.083 23.143 -7.731 1.00 87.15 C -ATOM 3924 O ARG A 521 4.310 23.178 -8.693 1.00 87.36 O -ATOM 3925 CB ARG A 521 6.160 25.040 -6.528 1.00 90.93 C -ATOM 3926 CG ARG A 521 6.485 25.736 -7.850 1.00 93.14 C -ATOM 3927 CD ARG A 521 7.640 26.701 -7.666 1.00 94.76 C -ATOM 3928 NE ARG A 521 7.386 27.588 -6.532 1.00 97.21 N -ATOM 3929 CZ ARG A 521 8.288 28.403 -5.998 1.00 98.36 C -ATOM 3930 NH1 ARG A 521 9.517 28.451 -6.500 1.00 99.43 N -ATOM 3931 NH2 ARG A 521 7.964 29.158 -4.953 1.00 98.17 N -ATOM 0 H ARG A 521 5.654 23.305 -4.806 1.00 90.42 H new -ATOM 0 HA ARG A 521 4.039 24.742 -6.726 1.00 89.00 H new -ATOM 0 HB2 ARG A 521 5.998 25.806 -5.755 1.00 90.93 H new -ATOM 0 HB3 ARG A 521 7.033 24.448 -6.216 1.00 90.93 H new -ATOM 0 HG2 ARG A 521 6.742 24.987 -8.614 1.00 93.14 H new -ATOM 0 HG3 ARG A 521 5.600 26.277 -8.215 1.00 93.14 H new -ATOM 0 HD2 ARG A 521 8.572 26.141 -7.501 1.00 94.76 H new -ATOM 0 HD3 ARG A 521 7.780 27.295 -8.581 1.00 94.76 H new -ATOM 0 HE ARG A 521 6.470 27.580 -6.131 1.00 97.21 H new -ATOM 0 HH11 ARG A 521 9.762 27.874 -7.279 1.00 99.43 H new -ATOM 0 HH12 ARG A 521 10.197 29.064 -6.099 1.00 99.43 H new -ATOM 0 HH21 ARG A 521 7.042 29.112 -4.570 1.00 98.17 H new -ATOM 0 HH22 ARG A 521 8.643 29.772 -4.550 1.00 98.17 H new -ATOM 3932 N GLN A 522 6.089 22.278 -7.637 1.00 84.23 N -ATOM 3933 CA GLN A 522 6.326 21.263 -8.655 1.00 80.80 C -ATOM 3934 C GLN A 522 5.011 20.545 -8.923 1.00 77.65 C -ATOM 3935 O GLN A 522 4.657 20.266 -10.066 1.00 76.07 O -ATOM 3936 CB GLN A 522 7.346 20.241 -8.159 1.00 81.41 C -ATOM 3937 CG GLN A 522 8.787 20.700 -8.152 1.00 82.73 C -ATOM 3938 CD GLN A 522 9.705 19.666 -7.517 1.00 83.23 C -ATOM 3939 OE1 GLN A 522 9.486 18.460 -7.645 1.00 84.22 O -ATOM 3940 NE2 GLN A 522 10.742 20.133 -6.838 1.00 83.68 N -ATOM 0 H GLN A 522 6.741 22.261 -6.879 1.00 84.23 H new -ATOM 0 HA GLN A 522 6.712 21.741 -9.567 1.00 80.80 H new -ATOM 0 HB2 GLN A 522 7.071 19.943 -7.136 1.00 81.41 H new -ATOM 0 HB3 GLN A 522 7.271 19.341 -8.787 1.00 81.41 H new -ATOM 0 HG2 GLN A 522 9.114 20.897 -9.183 1.00 82.73 H new -ATOM 0 HG3 GLN A 522 8.867 21.649 -7.602 1.00 82.73 H new -ATOM 0 HE21 GLN A 522 11.383 19.499 -6.405 1.00 83.68 H new -ATOM 0 HE22 GLN A 522 10.884 21.120 -6.758 1.00 83.68 H new -ATOM 3941 N ILE A 523 4.292 20.251 -7.847 1.00 74.41 N -ATOM 3942 CA ILE A 523 3.023 19.560 -7.948 1.00 73.21 C -ATOM 3943 C ILE A 523 2.040 20.325 -8.828 1.00 73.48 C -ATOM 3944 O ILE A 523 1.290 19.727 -9.607 1.00 73.45 O -ATOM 3945 CB ILE A 523 2.425 19.327 -6.547 1.00 72.63 C -ATOM 3946 CG1 ILE A 523 3.358 18.407 -5.752 1.00 72.33 C -ATOM 3947 CG2 ILE A 523 1.030 18.715 -6.657 1.00 72.26 C -ATOM 3948 CD1 ILE A 523 2.855 18.033 -4.376 1.00 72.26 C -ATOM 0 H ILE A 523 4.566 20.479 -6.913 1.00 74.41 H new -ATOM 0 HA ILE A 523 3.207 18.585 -8.422 1.00 73.21 H new -ATOM 0 HB ILE A 523 2.330 20.290 -6.023 1.00 72.63 H new -ATOM 0 HG12 ILE A 523 3.522 17.486 -6.330 1.00 72.33 H new -ATOM 0 HG13 ILE A 523 4.336 18.900 -5.648 1.00 72.33 H new -ATOM 0 HG21 ILE A 523 0.619 18.556 -5.649 1.00 72.26 H new -ATOM 0 HG22 ILE A 523 0.373 19.397 -7.217 1.00 72.26 H new -ATOM 0 HG23 ILE A 523 1.092 17.751 -7.184 1.00 72.26 H new -ATOM 0 HD11 ILE A 523 3.586 17.375 -3.884 1.00 72.26 H new -ATOM 0 HD12 ILE A 523 2.719 18.944 -3.775 1.00 72.26 H new -ATOM 0 HD13 ILE A 523 1.893 17.508 -4.467 1.00 72.26 H new -ATOM 3949 N LYS A 524 2.058 21.650 -8.709 1.00 73.22 N -ATOM 3950 CA LYS A 524 1.177 22.515 -9.494 1.00 70.91 C -ATOM 3951 C LYS A 524 1.625 22.503 -10.949 1.00 68.51 C -ATOM 3952 O LYS A 524 0.810 22.452 -11.868 1.00 67.49 O -ATOM 3953 CB LYS A 524 1.218 23.953 -8.957 1.00 71.62 C -ATOM 3954 CG LYS A 524 0.538 24.147 -7.616 1.00 71.41 C -ATOM 3955 CD LYS A 524 0.647 25.591 -7.165 1.00 73.58 C -ATOM 0 H LYS A 524 2.665 22.142 -8.085 1.00 73.22 H new -ATOM 0 HA LYS A 524 0.146 22.138 -9.416 1.00 70.91 H new -ATOM 0 HB2 LYS A 524 2.268 24.267 -8.869 1.00 71.62 H new -ATOM 0 HB3 LYS A 524 0.744 24.619 -9.693 1.00 71.62 H new -ATOM 0 HG2 LYS A 524 -0.521 23.859 -7.691 1.00 71.41 H new -ATOM 0 HG3 LYS A 524 0.999 23.487 -6.866 1.00 71.41 H new -ATOM 3956 N LYS A 525 2.931 22.558 -11.151 1.00 66.50 N -ATOM 3957 CA LYS A 525 3.470 22.529 -12.493 1.00 65.16 C -ATOM 3958 C LYS A 525 3.173 21.170 -13.135 1.00 64.03 C -ATOM 3959 O LYS A 525 2.836 21.098 -14.323 1.00 65.25 O -ATOM 3960 CB LYS A 525 4.975 22.803 -12.455 1.00 66.82 C -ATOM 3961 CG LYS A 525 5.317 24.138 -11.794 1.00 69.51 C -ATOM 3962 CD LYS A 525 6.692 24.677 -12.203 1.00 70.69 C -ATOM 3963 CE LYS A 525 7.824 24.124 -11.348 1.00 71.48 C -ATOM 3964 NZ LYS A 525 9.126 24.787 -11.668 1.00 71.91 N -ATOM 0 H LYS A 525 3.614 22.621 -10.424 1.00 66.50 H new -ATOM 0 HA LYS A 525 2.995 23.313 -13.101 1.00 65.16 H new -ATOM 0 HB2 LYS A 525 5.477 21.990 -11.910 1.00 66.82 H new -ATOM 0 HB3 LYS A 525 5.371 22.795 -13.481 1.00 66.82 H new -ATOM 0 HG2 LYS A 525 4.547 24.878 -12.057 1.00 69.51 H new -ATOM 0 HG3 LYS A 525 5.288 24.017 -10.701 1.00 69.51 H new -ATOM 0 HD2 LYS A 525 6.880 24.426 -13.257 1.00 70.69 H new -ATOM 0 HD3 LYS A 525 6.686 25.775 -12.130 1.00 70.69 H new -ATOM 0 HE2 LYS A 525 7.588 24.271 -10.284 1.00 71.48 H new -ATOM 0 HE3 LYS A 525 7.913 23.040 -11.511 1.00 71.48 H new -ATOM 0 HZ1 LYS A 525 9.847 24.403 -11.091 1.00 71.91 H new -ATOM 0 HZ2 LYS A 525 9.352 24.633 -12.630 1.00 71.91 H new -ATOM 0 HZ3 LYS A 525 9.051 25.769 -11.497 1.00 71.91 H new -ATOM 3965 N GLN A 526 3.278 20.096 -12.352 1.00 60.76 N -ATOM 3966 CA GLN A 526 3.010 18.752 -12.869 1.00 58.22 C -ATOM 3967 C GLN A 526 1.531 18.592 -13.178 1.00 56.96 C -ATOM 3968 O GLN A 526 1.155 17.861 -14.095 1.00 56.57 O -ATOM 3969 CB GLN A 526 3.467 17.687 -11.862 1.00 56.49 C -ATOM 3970 CG GLN A 526 4.982 17.658 -11.721 1.00 55.36 C -ATOM 3971 CD GLN A 526 5.478 16.683 -10.685 1.00 51.73 C -ATOM 3972 OE1 GLN A 526 4.909 16.556 -9.607 1.00 49.54 O -ATOM 3973 NE2 GLN A 526 6.568 16.006 -11.001 1.00 51.61 N -ATOM 0 H GLN A 526 3.539 20.127 -11.387 1.00 60.76 H new -ATOM 0 HA GLN A 526 3.580 18.615 -13.800 1.00 58.22 H new -ATOM 0 HB2 GLN A 526 3.011 17.889 -10.882 1.00 56.49 H new -ATOM 0 HB3 GLN A 526 3.109 16.698 -12.186 1.00 56.49 H new -ATOM 0 HG2 GLN A 526 5.426 17.402 -12.694 1.00 55.36 H new -ATOM 0 HG3 GLN A 526 5.336 18.666 -11.461 1.00 55.36 H new -ATOM 0 HE21 GLN A 526 6.961 15.358 -10.348 1.00 51.61 H new -ATOM 0 HE22 GLN A 526 7.000 16.141 -11.893 1.00 51.61 H new -ATOM 3974 N THR A 527 0.702 19.288 -12.408 1.00 54.79 N -ATOM 3975 CA THR A 527 -0.739 19.252 -12.600 1.00 54.42 C -ATOM 3976 C THR A 527 -1.084 19.969 -13.911 1.00 55.17 C -ATOM 3977 O THR A 527 -2.030 19.597 -14.616 1.00 53.82 O -ATOM 3978 CB THR A 527 -1.461 19.950 -11.431 1.00 53.63 C -ATOM 3979 OG1 THR A 527 -1.169 19.256 -10.212 1.00 52.61 O -ATOM 3980 CG2 THR A 527 -2.972 19.972 -11.658 1.00 52.39 C -ATOM 0 H THR A 527 1.002 19.875 -11.656 1.00 54.79 H new -ATOM 0 HA THR A 527 -1.069 18.203 -12.640 1.00 54.42 H new -ATOM 0 HB THR A 527 -1.105 20.989 -11.368 1.00 53.63 H new -ATOM 0 HG1 THR A 527 -0.316 19.606 -9.825 1.00 52.61 H new -ATOM 0 HG21 THR A 527 -3.463 20.474 -10.812 1.00 52.39 H new -ATOM 0 HG22 THR A 527 -3.196 20.517 -12.587 1.00 52.39 H new -ATOM 0 HG23 THR A 527 -3.346 18.941 -11.739 1.00 52.39 H new -ATOM 3981 N ALA A 528 -0.301 20.993 -14.229 1.00 55.19 N -ATOM 3982 CA ALA A 528 -0.509 21.764 -15.443 1.00 55.52 C -ATOM 3983 C ALA A 528 -0.023 20.949 -16.625 1.00 55.39 C -ATOM 3984 O ALA A 528 -0.611 21.001 -17.706 1.00 56.94 O -ATOM 3985 CB ALA A 528 0.253 23.088 -15.371 1.00 56.10 C -ATOM 0 H ALA A 528 0.470 21.301 -13.671 1.00 55.19 H new -ATOM 0 HA ALA A 528 -1.580 21.989 -15.557 1.00 55.52 H new -ATOM 0 HB1 ALA A 528 0.085 23.659 -16.296 1.00 56.10 H new -ATOM 0 HB2 ALA A 528 -0.106 23.672 -14.510 1.00 56.10 H new -ATOM 0 HB3 ALA A 528 1.328 22.887 -15.255 1.00 56.10 H new -ATOM 3986 N LEU A 529 1.060 20.204 -16.423 1.00 54.13 N -ATOM 3987 CA LEU A 529 1.602 19.370 -17.488 1.00 52.53 C -ATOM 3988 C LEU A 529 0.576 18.313 -17.885 1.00 50.72 C -ATOM 3989 O LEU A 529 0.390 18.042 -19.067 1.00 51.35 O -ATOM 3990 CB LEU A 529 2.890 18.693 -17.036 1.00 52.86 C -ATOM 3991 CG LEU A 529 3.610 17.947 -18.155 1.00 51.92 C -ATOM 3992 CD1 LEU A 529 3.905 18.904 -19.282 1.00 53.43 C -ATOM 3993 CD2 LEU A 529 4.898 17.334 -17.628 1.00 55.17 C -ATOM 0 H LEU A 529 1.563 20.162 -15.560 1.00 54.13 H new -ATOM 0 HA LEU A 529 1.827 20.008 -18.355 1.00 52.53 H new -ATOM 0 HB2 LEU A 529 3.567 19.453 -16.618 1.00 52.86 H new -ATOM 0 HB3 LEU A 529 2.659 17.987 -16.225 1.00 52.86 H new -ATOM 0 HG LEU A 529 2.968 17.136 -18.529 1.00 51.92 H new -ATOM 0 HD11 LEU A 529 4.424 18.370 -20.091 1.00 53.43 H new -ATOM 0 HD12 LEU A 529 2.962 19.322 -19.665 1.00 53.43 H new -ATOM 0 HD13 LEU A 529 4.544 19.720 -18.913 1.00 53.43 H new -ATOM 0 HD21 LEU A 529 5.410 16.799 -18.441 1.00 55.17 H new -ATOM 0 HD22 LEU A 529 5.553 18.130 -17.244 1.00 55.17 H new -ATOM 0 HD23 LEU A 529 4.664 16.629 -16.816 1.00 55.17 H new -ATOM 3994 N VAL A 530 -0.093 17.720 -16.900 1.00 50.11 N -ATOM 3995 CA VAL A 530 -1.113 16.707 -17.175 1.00 49.83 C -ATOM 3996 C VAL A 530 -2.229 17.320 -18.023 1.00 50.52 C -ATOM 3997 O VAL A 530 -2.567 16.797 -19.087 1.00 50.37 O -ATOM 3998 CB VAL A 530 -1.735 16.142 -15.864 1.00 47.53 C -ATOM 3999 CG1 VAL A 530 -2.878 15.182 -16.180 1.00 45.50 C -ATOM 4000 CG2 VAL A 530 -0.670 15.427 -15.053 1.00 48.77 C -ATOM 0 H VAL A 530 0.047 17.916 -15.929 1.00 50.11 H new -ATOM 0 HA VAL A 530 -0.624 15.881 -17.713 1.00 49.83 H new -ATOM 0 HB VAL A 530 -2.136 16.982 -15.278 1.00 47.53 H new -ATOM 0 HG11 VAL A 530 -3.303 14.795 -15.242 1.00 45.50 H new -ATOM 0 HG12 VAL A 530 -3.659 15.714 -16.744 1.00 45.50 H new -ATOM 0 HG13 VAL A 530 -2.498 14.344 -16.783 1.00 45.50 H new -ATOM 0 HG21 VAL A 530 -1.116 15.031 -14.129 1.00 48.77 H new -ATOM 0 HG22 VAL A 530 -0.254 14.598 -15.644 1.00 48.77 H new -ATOM 0 HG23 VAL A 530 0.133 16.134 -14.798 1.00 48.77 H new -ATOM 4001 N GLU A 531 -2.794 18.428 -17.544 1.00 51.74 N -ATOM 4002 CA GLU A 531 -3.873 19.123 -18.248 1.00 52.26 C -ATOM 4003 C GLU A 531 -3.462 19.451 -19.671 1.00 53.17 C -ATOM 4004 O GLU A 531 -4.265 19.352 -20.595 1.00 54.88 O -ATOM 4005 CB GLU A 531 -4.251 20.403 -17.512 1.00 51.39 C -ATOM 4006 CG GLU A 531 -4.969 20.155 -16.201 1.00 47.30 C -ATOM 4007 CD GLU A 531 -6.264 19.405 -16.391 1.00 47.75 C -ATOM 4008 OE1 GLU A 531 -6.713 19.273 -17.551 1.00 47.33 O -ATOM 4009 OE2 GLU A 531 -6.844 18.956 -15.378 1.00 47.24 O -ATOM 0 H GLU A 531 -2.526 18.858 -16.682 1.00 51.74 H new -ATOM 0 HA GLU A 531 -4.746 18.455 -18.278 1.00 52.26 H new -ATOM 0 HB2 GLU A 531 -3.340 20.988 -17.317 1.00 51.39 H new -ATOM 0 HB3 GLU A 531 -4.893 21.015 -18.163 1.00 51.39 H new -ATOM 0 HG2 GLU A 531 -4.312 19.584 -15.528 1.00 47.30 H new -ATOM 0 HG3 GLU A 531 -5.174 21.118 -15.710 1.00 47.30 H new -ATOM 4010 N LEU A 532 -2.209 19.849 -19.845 1.00 53.54 N -ATOM 4011 CA LEU A 532 -1.702 20.141 -21.173 1.00 55.75 C -ATOM 4012 C LEU A 532 -1.834 18.881 -22.037 1.00 56.88 C -ATOM 4013 O LEU A 532 -2.544 18.869 -23.045 1.00 58.62 O -ATOM 4014 CB LEU A 532 -0.230 20.537 -21.100 1.00 57.69 C -ATOM 4015 CG LEU A 532 0.178 21.955 -21.513 1.00 63.20 C -ATOM 4016 CD1 LEU A 532 1.699 22.074 -21.415 1.00 63.14 C -ATOM 4017 CD2 LEU A 532 -0.297 22.264 -22.941 1.00 61.71 C -ATOM 0 H LEU A 532 -1.547 19.973 -19.106 1.00 53.54 H new -ATOM 0 HA LEU A 532 -2.278 20.972 -21.608 1.00 55.75 H new -ATOM 0 HB2 LEU A 532 0.104 20.384 -20.063 1.00 57.69 H new -ATOM 0 HB3 LEU A 532 0.335 19.832 -21.728 1.00 57.69 H new -ATOM 0 HG LEU A 532 -0.296 22.685 -20.840 1.00 63.20 H new -ATOM 0 HD11 LEU A 532 2.008 23.088 -21.709 1.00 63.14 H new -ATOM 0 HD12 LEU A 532 2.017 21.880 -20.380 1.00 63.14 H new -ATOM 0 HD13 LEU A 532 2.169 21.340 -22.086 1.00 63.14 H new -ATOM 0 HD21 LEU A 532 0.006 23.285 -23.216 1.00 61.71 H new -ATOM 0 HD22 LEU A 532 0.155 21.547 -23.642 1.00 61.71 H new -ATOM 0 HD23 LEU A 532 -1.393 22.182 -22.989 1.00 61.71 H new -ATOM 4018 N VAL A 533 -1.151 17.817 -21.624 1.00 55.94 N -ATOM 4019 CA VAL A 533 -1.170 16.560 -22.364 1.00 53.57 C -ATOM 4020 C VAL A 533 -2.578 16.103 -22.705 1.00 52.36 C -ATOM 4021 O VAL A 533 -2.807 15.580 -23.787 1.00 52.04 O -ATOM 4022 CB VAL A 533 -0.454 15.433 -21.582 1.00 53.10 C -ATOM 4023 CG1 VAL A 533 -0.430 14.163 -22.410 1.00 52.42 C -ATOM 4024 CG2 VAL A 533 0.962 15.865 -21.228 1.00 50.36 C -ATOM 0 H VAL A 533 -0.589 17.801 -20.797 1.00 55.94 H new -ATOM 0 HA VAL A 533 -0.633 16.760 -23.303 1.00 53.57 H new -ATOM 0 HB VAL A 533 -1.004 15.234 -20.650 1.00 53.10 H new -ATOM 0 HG11 VAL A 533 0.080 13.367 -21.847 1.00 52.42 H new -ATOM 0 HG12 VAL A 533 -1.461 13.850 -22.633 1.00 52.42 H new -ATOM 0 HG13 VAL A 533 0.108 14.349 -23.351 1.00 52.42 H new -ATOM 0 HG21 VAL A 533 1.464 15.059 -20.673 1.00 50.36 H new -ATOM 0 HG22 VAL A 533 1.522 16.078 -22.150 1.00 50.36 H new -ATOM 0 HG23 VAL A 533 0.925 16.771 -20.605 1.00 50.36 H new -ATOM 4025 N LYS A 534 -3.527 16.292 -21.799 1.00 52.32 N -ATOM 4026 CA LYS A 534 -4.892 15.865 -22.088 1.00 54.18 C -ATOM 4027 C LYS A 534 -5.484 16.731 -23.201 1.00 57.50 C -ATOM 4028 O LYS A 534 -6.400 16.310 -23.914 1.00 56.58 O -ATOM 4029 CB LYS A 534 -5.773 15.977 -20.843 1.00 51.49 C -ATOM 4030 CG LYS A 534 -5.388 15.075 -19.691 1.00 48.53 C -ATOM 4031 CD LYS A 534 -6.434 15.183 -18.604 1.00 47.35 C -ATOM 4032 CE LYS A 534 -6.330 14.068 -17.593 1.00 45.19 C -ATOM 4033 NZ LYS A 534 -7.487 14.073 -16.680 1.00 42.06 N -ATOM 0 H LYS A 534 -3.390 16.715 -20.903 1.00 52.32 H new -ATOM 0 HA LYS A 534 -4.861 14.813 -22.409 1.00 54.18 H new -ATOM 0 HB2 LYS A 534 -5.752 17.020 -20.493 1.00 51.49 H new -ATOM 0 HB3 LYS A 534 -6.812 15.755 -21.129 1.00 51.49 H new -ATOM 0 HG2 LYS A 534 -5.306 14.034 -20.036 1.00 48.53 H new -ATOM 0 HG3 LYS A 534 -4.402 15.362 -19.298 1.00 48.53 H new -ATOM 0 HD2 LYS A 534 -6.327 16.150 -18.091 1.00 47.35 H new -ATOM 0 HD3 LYS A 534 -7.435 15.169 -19.060 1.00 47.35 H new -ATOM 0 HE2 LYS A 534 -6.273 13.100 -18.113 1.00 45.19 H new -ATOM 0 HE3 LYS A 534 -5.401 14.178 -17.014 1.00 45.19 H new -ATOM 0 HZ1 LYS A 534 -7.420 13.298 -16.052 1.00 42.06 H new -ATOM 0 HZ2 LYS A 534 -7.496 14.925 -16.157 1.00 42.06 H new -ATOM 0 HZ3 LYS A 534 -8.331 14.000 -17.211 1.00 42.06 H new -ATOM 4034 N HIS A 535 -4.945 17.936 -23.345 1.00 60.49 N -ATOM 4035 CA HIS A 535 -5.424 18.871 -24.345 1.00 65.18 C -ATOM 4036 C HIS A 535 -4.697 18.675 -25.672 1.00 65.61 C -ATOM 4037 O HIS A 535 -5.234 18.969 -26.736 1.00 65.82 O -ATOM 4038 CB HIS A 535 -5.234 20.294 -23.824 1.00 70.02 C -ATOM 4039 CG HIS A 535 -5.483 21.352 -24.854 1.00 74.69 C -ATOM 4040 ND1 HIS A 535 -6.734 21.615 -25.372 1.00 76.83 N -ATOM 4041 CD2 HIS A 535 -4.625 22.169 -25.511 1.00 76.90 C -ATOM 4042 CE1 HIS A 535 -6.636 22.544 -26.307 1.00 78.44 C -ATOM 4043 NE2 HIS A 535 -5.366 22.896 -26.412 1.00 79.08 N -ATOM 0 H HIS A 535 -4.188 18.279 -22.788 1.00 60.49 H new -ATOM 0 HA HIS A 535 -6.493 18.689 -24.530 1.00 65.18 H new -ATOM 0 HB2 HIS A 535 -5.912 20.457 -22.973 1.00 70.02 H new -ATOM 0 HB3 HIS A 535 -4.208 20.401 -23.442 1.00 70.02 H new -ATOM 0 HD1 HIS A 535 -7.583 21.172 -25.085 1.00 76.83 H new -ATOM 0 HD2 HIS A 535 -3.539 22.238 -25.353 1.00 76.90 H new -ATOM 0 HE1 HIS A 535 -7.469 22.954 -26.897 1.00 78.44 H new -ATOM 4044 N LYS A 536 -3.475 18.162 -25.600 1.00 66.52 N -ATOM 4045 CA LYS A 536 -2.691 17.890 -26.789 1.00 67.60 C -ATOM 4046 C LYS A 536 -2.014 16.523 -26.665 1.00 68.76 C -ATOM 4047 O LYS A 536 -0.804 16.427 -26.473 1.00 67.24 O -ATOM 4048 CB LYS A 536 -1.648 18.986 -27.010 1.00 67.85 C -ATOM 0 H LYS A 536 -3.017 17.931 -24.742 1.00 66.52 H new -ATOM 0 HA LYS A 536 -3.363 17.877 -27.660 1.00 67.60 H new -ATOM 4049 N PRO A 537 -2.802 15.438 -26.775 1.00 70.67 N -ATOM 4050 CA PRO A 537 -2.278 14.072 -26.678 1.00 72.03 C -ATOM 4051 C PRO A 537 -1.159 13.879 -27.668 1.00 74.18 C -ATOM 4052 O PRO A 537 -0.088 13.409 -27.309 1.00 74.24 O -ATOM 4053 CB PRO A 537 -3.461 13.191 -27.057 1.00 70.93 C -ATOM 4054 CG PRO A 537 -4.625 14.008 -26.779 1.00 72.42 C -ATOM 4055 CD PRO A 537 -4.240 15.426 -27.072 1.00 72.01 C -ATOM 0 HA PRO A 537 -1.876 13.841 -25.680 1.00 72.03 H new -ATOM 0 HB2 PRO A 537 -3.420 12.899 -28.117 1.00 70.93 H new -ATOM 0 HB3 PRO A 537 -3.474 12.262 -26.468 1.00 70.93 H new -ATOM 0 HG2 PRO A 537 -5.477 13.698 -27.403 1.00 72.42 H new -ATOM 0 HG3 PRO A 537 -4.937 13.898 -25.730 1.00 72.42 H new -ATOM 0 HD2 PRO A 537 -4.443 15.697 -28.119 1.00 72.01 H new -ATOM 0 HD3 PRO A 537 -4.793 16.138 -26.442 1.00 72.01 H new -ATOM 4056 N LYS A 538 -1.424 14.243 -28.924 1.00 78.06 N -ATOM 4057 CA LYS A 538 -0.459 14.102 -30.024 1.00 81.72 C -ATOM 4058 C LYS A 538 0.739 15.056 -29.996 1.00 84.95 C -ATOM 4059 O LYS A 538 1.530 15.088 -30.938 1.00 87.03 O -ATOM 4060 CB LYS A 538 -1.188 14.228 -31.370 1.00 80.76 C -ATOM 0 H LYS A 538 -2.299 14.638 -29.206 1.00 78.06 H new -ATOM 0 HA LYS A 538 -0.023 13.101 -29.887 1.00 81.72 H new -ATOM 4061 N ALA A 539 0.872 15.821 -28.917 1.00 87.52 N -ATOM 4062 CA ALA A 539 1.984 16.758 -28.773 1.00 89.91 C -ATOM 4063 C ALA A 539 3.253 15.960 -28.479 1.00 91.96 C -ATOM 4064 O ALA A 539 3.174 14.805 -28.079 1.00 92.36 O -ATOM 4065 CB ALA A 539 1.696 17.727 -27.644 1.00 89.82 C -ATOM 0 H ALA A 539 0.237 15.812 -28.144 1.00 87.52 H new -ATOM 0 HA ALA A 539 2.117 17.337 -29.699 1.00 89.91 H new -ATOM 0 HB1 ALA A 539 2.536 18.430 -27.540 1.00 89.82 H new -ATOM 0 HB2 ALA A 539 0.776 18.287 -27.866 1.00 89.82 H new -ATOM 0 HB3 ALA A 539 1.567 17.169 -26.705 1.00 89.82 H new -ATOM 4066 N THR A 540 4.424 16.560 -28.665 1.00 95.34 N -ATOM 4067 CA THR A 540 5.667 15.830 -28.409 1.00 99.36 C -ATOM 4068 C THR A 540 6.386 16.253 -27.133 1.00101.80 C -ATOM 4069 O THR A 540 6.112 17.316 -26.575 1.00102.59 O -ATOM 4070 CB THR A 540 6.674 15.956 -29.594 1.00 99.49 C -ATOM 4071 OG1 THR A 540 7.066 17.325 -29.756 1.00100.32 O -ATOM 4072 CG2 THR A 540 6.050 15.445 -30.890 1.00 99.51 C -ATOM 0 H THR A 540 4.540 17.503 -28.977 1.00 95.34 H new -ATOM 0 HA THR A 540 5.340 14.786 -28.290 1.00 99.36 H new -ATOM 0 HB THR A 540 7.559 15.344 -29.364 1.00 99.49 H new -ATOM 0 HG1 THR A 540 7.712 17.400 -30.515 1.00100.32 H new -ATOM 0 HG21 THR A 540 6.776 15.543 -31.711 1.00 99.51 H new -ATOM 0 HG22 THR A 540 5.772 14.387 -30.772 1.00 99.51 H new -ATOM 0 HG23 THR A 540 5.152 16.036 -31.123 1.00 99.51 H new -ATOM 4073 N LYS A 541 7.316 15.413 -26.681 1.00104.44 N -ATOM 4074 CA LYS A 541 8.080 15.702 -25.470 1.00107.30 C -ATOM 4075 C LYS A 541 9.011 16.881 -25.714 1.00109.03 C -ATOM 4076 O LYS A 541 9.567 17.452 -24.775 1.00110.10 O -ATOM 4077 CB LYS A 541 8.896 14.480 -25.036 1.00106.78 C -ATOM 0 H LYS A 541 7.553 14.548 -27.124 1.00104.44 H new -ATOM 0 HA LYS A 541 7.373 15.953 -24.666 1.00107.30 H new -ATOM 4078 N GLU A 542 9.172 17.247 -26.980 1.00110.62 N -ATOM 4079 CA GLU A 542 10.028 18.369 -27.337 1.00112.00 C -ATOM 4080 C GLU A 542 9.346 19.676 -26.943 1.00112.87 C -ATOM 4081 O GLU A 542 9.918 20.500 -26.231 1.00113.21 O -ATOM 4082 CB GLU A 542 10.297 18.366 -28.840 1.00112.37 C -ATOM 4083 CG GLU A 542 10.796 17.036 -29.394 1.00112.86 C -ATOM 4084 CD GLU A 542 11.923 16.438 -28.575 1.00112.94 C -ATOM 4085 OE1 GLU A 542 12.650 17.194 -27.899 1.00112.95 O -ATOM 4086 OE2 GLU A 542 12.094 15.205 -28.619 1.00113.23 O -ATOM 0 H GLU A 542 8.732 16.795 -27.756 1.00110.62 H new -ATOM 0 HA GLU A 542 10.984 18.276 -26.801 1.00112.00 H new -ATOM 0 HB2 GLU A 542 9.371 18.642 -29.365 1.00112.37 H new -ATOM 0 HB3 GLU A 542 11.040 19.145 -29.067 1.00112.37 H new -ATOM 0 HG2 GLU A 542 9.959 16.323 -29.431 1.00112.86 H new -ATOM 0 HG3 GLU A 542 11.140 17.182 -30.429 1.00112.86 H new -ATOM 4087 N GLN A 543 8.115 19.848 -27.414 1.00113.57 N -ATOM 4088 CA GLN A 543 7.323 21.038 -27.134 1.00114.67 C -ATOM 4089 C GLN A 543 7.019 21.155 -25.649 1.00115.73 C -ATOM 4090 O GLN A 543 7.174 22.220 -25.050 1.00116.36 O -ATOM 4091 CB GLN A 543 6.008 20.968 -27.904 1.00114.54 C -ATOM 4092 CG GLN A 543 6.182 20.896 -29.395 1.00114.70 C -ATOM 4093 CD GLN A 543 5.022 20.216 -30.081 1.00114.42 C -ATOM 4094 OE1 GLN A 543 3.883 20.285 -29.621 1.00114.07 O -ATOM 4095 NE2 GLN A 543 5.304 19.565 -31.204 1.00114.33 N -ATOM 0 H GLN A 543 7.648 19.177 -27.990 1.00113.57 H new -ATOM 0 HA GLN A 543 7.903 21.918 -27.447 1.00114.67 H new -ATOM 0 HB2 GLN A 543 5.443 20.086 -27.567 1.00114.54 H new -ATOM 0 HB3 GLN A 543 5.402 21.852 -27.657 1.00114.54 H new -ATOM 0 HG2 GLN A 543 6.296 21.914 -29.797 1.00114.70 H new -ATOM 0 HG3 GLN A 543 7.110 20.353 -29.627 1.00114.70 H new -ATOM 0 HE21 GLN A 543 4.575 19.105 -31.712 1.00114.33 H new -ATOM 0 HE22 GLN A 543 6.245 19.535 -31.542 1.00114.33 H new -ATOM 4096 N LEU A 544 6.577 20.047 -25.063 1.00116.60 N -ATOM 4097 CA LEU A 544 6.217 20.009 -23.648 1.00117.46 C -ATOM 4098 C LEU A 544 7.292 20.614 -22.759 1.00118.74 C -ATOM 4099 O LEU A 544 7.006 21.484 -21.932 1.00118.62 O -ATOM 4100 CB LEU A 544 5.915 18.567 -23.215 1.00116.07 C -ATOM 4101 CG LEU A 544 4.665 17.926 -23.834 1.00115.00 C -ATOM 4102 CD1 LEU A 544 4.520 16.480 -23.375 1.00114.29 C -ATOM 4103 CD2 LEU A 544 3.442 18.736 -23.439 1.00114.10 C -ATOM 0 H LEU A 544 6.461 19.175 -25.539 1.00116.60 H new -ATOM 0 HA LEU A 544 5.313 20.624 -23.526 1.00117.46 H new -ATOM 0 HB2 LEU A 544 6.785 17.941 -23.464 1.00116.07 H new -ATOM 0 HB3 LEU A 544 5.808 18.549 -22.120 1.00116.07 H new -ATOM 0 HG LEU A 544 4.763 17.924 -24.930 1.00115.00 H new -ATOM 0 HD11 LEU A 544 3.620 16.039 -23.829 1.00114.29 H new -ATOM 0 HD12 LEU A 544 5.405 15.906 -23.685 1.00114.29 H new -ATOM 0 HD13 LEU A 544 4.430 16.450 -22.279 1.00114.29 H new -ATOM 0 HD21 LEU A 544 2.542 18.281 -23.880 1.00114.10 H new -ATOM 0 HD22 LEU A 544 3.347 18.747 -22.343 1.00114.10 H new -ATOM 0 HD23 LEU A 544 3.550 19.767 -23.808 1.00114.10 H new -ATOM 4104 N LYS A 545 8.528 20.159 -22.939 1.00120.34 N -ATOM 4105 CA LYS A 545 9.645 20.673 -22.159 1.00122.10 C -ATOM 4106 C LYS A 545 9.772 22.181 -22.374 1.00123.60 C -ATOM 4107 O LYS A 545 9.779 22.953 -21.415 1.00124.54 O -ATOM 4108 CB LYS A 545 10.939 19.973 -22.577 1.00121.46 C -ATOM 0 H LYS A 545 8.774 19.452 -23.602 1.00120.34 H new -ATOM 0 HA LYS A 545 9.463 20.475 -21.092 1.00122.10 H new -ATOM 4109 N ALA A 546 9.852 22.594 -23.636 1.00124.70 N -ATOM 4110 CA ALA A 546 9.983 24.007 -23.987 1.00125.83 C -ATOM 4111 C ALA A 546 8.869 24.877 -23.415 1.00126.53 C -ATOM 4112 O ALA A 546 8.998 26.098 -23.368 1.00126.57 O -ATOM 4113 CB ALA A 546 10.033 24.168 -25.504 1.00126.11 C -ATOM 0 H ALA A 546 9.829 21.978 -24.423 1.00124.70 H new -ATOM 0 HA ALA A 546 10.924 24.354 -23.535 1.00125.83 H new -ATOM 0 HB1 ALA A 546 10.132 25.234 -25.757 1.00126.11 H new -ATOM 0 HB2 ALA A 546 10.896 23.615 -25.904 1.00126.11 H new -ATOM 0 HB3 ALA A 546 9.107 23.771 -25.946 1.00126.11 H new -ATOM 4114 N VAL A 547 7.776 24.244 -22.997 1.00127.38 N -ATOM 4115 CA VAL A 547 6.636 24.950 -22.421 1.00128.18 C -ATOM 4116 C VAL A 547 6.748 24.954 -20.905 1.00129.01 C -ATOM 4117 O VAL A 547 6.454 25.951 -20.248 1.00129.60 O -ATOM 4118 CB VAL A 547 5.306 24.275 -22.814 1.00127.77 C -ATOM 4119 CG1 VAL A 547 4.160 24.887 -22.030 1.00127.07 C -ATOM 4120 CG2 VAL A 547 5.067 24.428 -24.305 1.00127.52 C -ATOM 0 H VAL A 547 7.658 23.252 -23.047 1.00127.38 H new -ATOM 0 HA VAL A 547 6.644 25.979 -22.810 1.00128.18 H new -ATOM 0 HB VAL A 547 5.363 23.203 -22.574 1.00127.77 H new -ATOM 0 HG11 VAL A 547 3.217 24.399 -22.317 1.00127.07 H new -ATOM 0 HG12 VAL A 547 4.334 24.743 -20.953 1.00127.07 H new -ATOM 0 HG13 VAL A 547 4.098 25.963 -22.250 1.00127.07 H new -ATOM 0 HG21 VAL A 547 4.117 23.944 -24.576 1.00127.52 H new -ATOM 0 HG22 VAL A 547 5.020 25.497 -24.562 1.00127.52 H new -ATOM 0 HG23 VAL A 547 5.891 23.954 -24.859 1.00127.52 H new -ATOM 4121 N MET A 548 7.171 23.825 -20.354 1.00129.71 N -ATOM 4122 CA MET A 548 7.326 23.700 -18.916 1.00130.87 C -ATOM 4123 C MET A 548 8.230 24.814 -18.400 1.00131.39 C -ATOM 4124 O MET A 548 7.866 25.546 -17.478 1.00131.46 O -ATOM 4125 CB MET A 548 7.931 22.336 -18.571 1.00131.40 C -ATOM 4126 CG MET A 548 8.055 22.047 -17.080 1.00131.81 C -ATOM 4127 SD MET A 548 6.460 21.978 -16.246 1.00132.61 S -ATOM 4128 CE MET A 548 5.867 20.402 -16.798 1.00131.77 C -ATOM 0 H MET A 548 7.407 23.002 -20.871 1.00129.71 H new -ATOM 0 HA MET A 548 6.339 23.783 -18.438 1.00130.87 H new -ATOM 0 HB2 MET A 548 7.314 21.551 -19.032 1.00131.40 H new -ATOM 0 HB3 MET A 548 8.930 22.269 -19.027 1.00131.40 H new -ATOM 0 HG2 MET A 548 8.579 21.090 -16.939 1.00131.81 H new -ATOM 0 HG3 MET A 548 8.675 22.825 -16.611 1.00131.81 H new -ATOM 0 HE1 MET A 548 4.875 20.210 -16.363 1.00131.77 H new -ATOM 0 HE2 MET A 548 5.791 20.402 -17.895 1.00131.77 H new -ATOM 0 HE3 MET A 548 6.566 19.615 -16.479 1.00131.77 H new -ATOM 4129 N ASP A 549 9.401 24.947 -19.016 1.00131.87 N -ATOM 4130 CA ASP A 549 10.366 25.958 -18.609 1.00132.45 C -ATOM 4131 C ASP A 549 9.732 27.347 -18.556 1.00132.69 C -ATOM 4132 O ASP A 549 10.163 28.199 -17.777 1.00132.66 O -ATOM 4133 CB ASP A 549 11.592 25.927 -19.543 1.00133.12 C -ATOM 4134 CG ASP A 549 11.608 27.063 -20.550 1.00134.02 C -ATOM 4135 OD1 ASP A 549 10.656 27.173 -21.353 1.00134.62 O -ATOM 4136 OD2 ASP A 549 12.586 27.844 -20.541 1.00134.22 O -ATOM 0 H ASP A 549 9.697 24.378 -19.783 1.00131.87 H new -ATOM 0 HA ASP A 549 10.705 25.725 -17.589 1.00132.45 H new -ATOM 0 HB2 ASP A 549 12.508 25.972 -18.936 1.00133.12 H new -ATOM 0 HB3 ASP A 549 11.610 24.968 -20.082 1.00133.12 H new -ATOM 4137 N ASP A 550 8.697 27.570 -19.366 1.00132.91 N -ATOM 4138 CA ASP A 550 8.008 28.859 -19.371 1.00133.17 C -ATOM 4139 C ASP A 550 7.345 29.040 -18.019 1.00133.60 C -ATOM 4140 O ASP A 550 7.608 30.012 -17.310 1.00133.92 O -ATOM 4141 CB ASP A 550 6.914 28.911 -20.441 1.00132.87 C -ATOM 4142 CG ASP A 550 7.449 28.745 -21.840 1.00132.72 C -ATOM 4143 OD1 ASP A 550 8.017 27.675 -22.127 1.00132.53 O -ATOM 4144 OD2 ASP A 550 7.292 29.679 -22.654 1.00132.36 O -ATOM 0 H ASP A 550 8.328 26.897 -20.007 1.00132.91 H new -ATOM 0 HA ASP A 550 8.745 29.648 -19.583 1.00133.17 H new -ATOM 0 HB2 ASP A 550 6.176 28.121 -20.241 1.00132.87 H new -ATOM 0 HB3 ASP A 550 6.384 29.872 -20.369 1.00132.87 H new -ATOM 4145 N PHE A 551 6.480 28.089 -17.676 1.00133.83 N -ATOM 4146 CA PHE A 551 5.753 28.126 -16.415 1.00134.25 C -ATOM 4147 C PHE A 551 6.684 28.465 -15.260 1.00134.51 C -ATOM 4148 O PHE A 551 6.316 29.211 -14.352 1.00134.71 O -ATOM 4149 CB PHE A 551 5.079 26.784 -16.135 1.00134.36 C -ATOM 4150 CG PHE A 551 4.015 26.860 -15.075 1.00134.97 C -ATOM 4151 CD1 PHE A 551 2.716 27.240 -15.402 1.00134.76 C -ATOM 4152 CD2 PHE A 551 4.319 26.603 -13.743 1.00135.63 C -ATOM 4153 CE1 PHE A 551 1.734 27.365 -14.417 1.00134.39 C -ATOM 4154 CE2 PHE A 551 3.345 26.726 -12.751 1.00135.79 C -ATOM 4155 CZ PHE A 551 2.050 27.108 -13.092 1.00135.14 C -ATOM 0 H PHE A 551 6.270 27.296 -18.248 1.00133.83 H new -ATOM 0 HA PHE A 551 4.984 28.908 -16.502 1.00134.25 H new -ATOM 0 HB2 PHE A 551 4.632 26.405 -17.066 1.00134.36 H new -ATOM 0 HB3 PHE A 551 5.843 26.056 -15.825 1.00134.36 H new -ATOM 0 HD1 PHE A 551 2.459 27.445 -16.452 1.00134.76 H new -ATOM 0 HD2 PHE A 551 5.340 26.299 -13.468 1.00135.63 H new -ATOM 0 HE1 PHE A 551 0.712 27.667 -14.692 1.00134.39 H new -ATOM 0 HE2 PHE A 551 3.600 26.521 -11.701 1.00135.79 H new -ATOM 0 HZ PHE A 551 1.280 27.206 -12.312 1.00135.14 H new -ATOM 4156 N ALA A 552 7.890 27.907 -15.291 1.00134.58 N -ATOM 4157 CA ALA A 552 8.866 28.174 -14.244 1.00134.56 C -ATOM 4158 C ALA A 552 9.061 29.683 -14.132 1.00134.59 C -ATOM 4159 O ALA A 552 9.058 30.242 -13.036 1.00134.73 O -ATOM 4160 CB ALA A 552 10.191 27.497 -14.576 1.00134.44 C -ATOM 0 H ALA A 552 8.205 27.286 -16.008 1.00134.58 H new -ATOM 0 HA ALA A 552 8.504 27.773 -13.286 1.00134.56 H new -ATOM 0 HB1 ALA A 552 10.920 27.706 -13.779 1.00134.44 H new -ATOM 0 HB2 ALA A 552 10.038 26.411 -14.657 1.00134.44 H new -ATOM 0 HB3 ALA A 552 10.573 27.886 -15.532 1.00134.44 H new -ATOM 4161 N ALA A 553 9.216 30.331 -15.283 1.00134.47 N -ATOM 4162 CA ALA A 553 9.419 31.774 -15.356 1.00134.33 C -ATOM 4163 C ALA A 553 8.227 32.548 -14.818 1.00134.24 C -ATOM 4164 O ALA A 553 8.384 33.555 -14.132 1.00134.65 O -ATOM 4165 CB ALA A 553 9.689 32.183 -16.797 1.00133.54 C -ATOM 0 H ALA A 553 9.205 29.878 -16.175 1.00134.47 H new -ATOM 0 HA ALA A 553 10.286 32.019 -14.725 1.00134.33 H new -ATOM 0 HB1 ALA A 553 9.841 33.271 -16.847 1.00133.54 H new -ATOM 0 HB2 ALA A 553 10.591 31.670 -17.162 1.00133.54 H new -ATOM 0 HB3 ALA A 553 8.830 31.904 -17.425 1.00133.54 H new -ATOM 4166 N PHE A 554 7.031 32.073 -15.136 1.00134.11 N -ATOM 4167 CA PHE A 554 5.811 32.734 -14.698 1.00134.41 C -ATOM 4168 C PHE A 554 5.740 32.797 -13.175 1.00134.72 C -ATOM 4169 O PHE A 554 5.187 33.741 -12.606 1.00134.69 O -ATOM 4170 CB PHE A 554 4.592 31.983 -15.242 1.00134.37 C -ATOM 4171 CG PHE A 554 4.673 31.659 -16.716 1.00134.53 C -ATOM 4172 CD1 PHE A 554 3.834 30.693 -17.270 1.00134.61 C -ATOM 4173 CD2 PHE A 554 5.578 32.313 -17.552 1.00134.56 C -ATOM 4174 CE1 PHE A 554 3.895 30.380 -18.631 1.00134.44 C -ATOM 4175 CE2 PHE A 554 5.645 32.008 -18.915 1.00134.49 C -ATOM 4176 CZ PHE A 554 4.802 31.040 -19.453 1.00134.57 C -ATOM 0 H PHE A 554 6.883 31.250 -15.684 1.00134.11 H new -ATOM 0 HA PHE A 554 5.815 33.763 -15.087 1.00134.41 H new -ATOM 0 HB2 PHE A 554 4.470 31.046 -14.678 1.00134.37 H new -ATOM 0 HB3 PHE A 554 3.691 32.587 -15.060 1.00134.37 H new -ATOM 0 HD1 PHE A 554 3.113 30.169 -16.626 1.00134.61 H new -ATOM 0 HD2 PHE A 554 6.248 33.079 -17.134 1.00134.56 H new -ATOM 0 HE1 PHE A 554 3.227 29.613 -19.051 1.00134.44 H new -ATOM 0 HE2 PHE A 554 6.364 32.533 -19.562 1.00134.49 H new -ATOM 0 HZ PHE A 554 4.853 30.798 -20.525 1.00134.57 H new -ATOM 4177 N VAL A 555 6.305 31.790 -12.518 1.00134.99 N -ATOM 4178 CA VAL A 555 6.291 31.738 -11.061 1.00135.17 C -ATOM 4179 C VAL A 555 7.272 32.740 -10.451 1.00135.13 C -ATOM 4180 O VAL A 555 6.887 33.579 -9.636 1.00134.21 O -ATOM 4181 CB VAL A 555 6.623 30.309 -10.555 1.00135.58 C -ATOM 4182 CG1 VAL A 555 6.592 30.256 -9.038 1.00135.92 C -ATOM 4183 CG2 VAL A 555 5.618 29.331 -11.099 1.00135.49 C -ATOM 0 H VAL A 555 6.766 31.020 -12.958 1.00134.99 H new -ATOM 0 HA VAL A 555 5.275 32.008 -10.739 1.00135.17 H new -ATOM 0 HB VAL A 555 7.633 30.045 -10.903 1.00135.58 H new -ATOM 0 HG11 VAL A 555 6.830 29.236 -8.701 1.00135.92 H new -ATOM 0 HG12 VAL A 555 7.334 30.958 -8.631 1.00135.92 H new -ATOM 0 HG13 VAL A 555 5.590 30.535 -8.681 1.00135.92 H new -ATOM 0 HG21 VAL A 555 5.857 28.320 -10.738 1.00135.49 H new -ATOM 0 HG22 VAL A 555 4.610 29.613 -10.759 1.00135.49 H new -ATOM 0 HG23 VAL A 555 5.650 29.344 -12.198 1.00135.49 H new -ATOM 4184 N GLU A 556 8.533 32.654 -10.871 1.00135.76 N -ATOM 4185 CA GLU A 556 9.610 33.524 -10.383 1.00136.53 C -ATOM 4186 C GLU A 556 9.330 35.019 -10.545 1.00137.21 C -ATOM 4187 O GLU A 556 9.654 35.820 -9.668 1.00137.49 O -ATOM 4188 CB GLU A 556 10.918 33.179 -11.101 1.00135.82 C -ATOM 4189 CG GLU A 556 10.805 33.239 -12.619 1.00134.65 C -ATOM 4190 CD GLU A 556 12.133 33.058 -13.329 1.00134.18 C -ATOM 4191 OE1 GLU A 556 12.812 32.033 -13.098 1.00134.11 O -ATOM 4192 OE2 GLU A 556 12.491 33.946 -14.129 1.00133.32 O -ATOM 0 H GLU A 556 8.836 31.987 -11.552 1.00135.76 H new -ATOM 0 HA GLU A 556 9.685 33.334 -9.302 1.00136.53 H new -ATOM 0 HB2 GLU A 556 11.704 33.874 -10.771 1.00135.82 H new -ATOM 0 HB3 GLU A 556 11.236 32.169 -10.803 1.00135.82 H new -ATOM 0 HG2 GLU A 556 10.107 32.460 -12.958 1.00134.65 H new -ATOM 0 HG3 GLU A 556 10.372 34.207 -12.909 1.00134.65 H new -ATOM 4193 N LYS A 557 8.752 35.385 -11.684 1.00137.36 N -ATOM 4194 CA LYS A 557 8.414 36.776 -11.970 1.00137.40 C -ATOM 4195 C LYS A 557 7.363 37.230 -10.969 1.00137.36 C -ATOM 4196 O LYS A 557 7.673 37.763 -9.909 1.00137.19 O -ATOM 4197 CB LYS A 557 7.824 36.903 -13.374 1.00136.90 C -ATOM 4198 CG LYS A 557 8.717 36.448 -14.505 1.00136.51 C -ATOM 4199 CD LYS A 557 9.888 37.387 -14.683 1.00136.27 C -ATOM 4200 CE LYS A 557 10.702 37.043 -15.912 1.00135.66 C -ATOM 4201 NZ LYS A 557 11.734 38.089 -16.141 1.00135.34 N -ATOM 0 H LYS A 557 8.511 34.746 -12.415 1.00137.36 H new -ATOM 0 HA LYS A 557 9.324 37.391 -11.901 1.00137.40 H new -ATOM 0 HB2 LYS A 557 6.890 36.323 -13.413 1.00136.90 H new -ATOM 0 HB3 LYS A 557 7.556 37.956 -13.545 1.00136.90 H new -ATOM 0 HG2 LYS A 557 9.085 35.432 -14.301 1.00136.51 H new -ATOM 0 HG3 LYS A 557 8.137 36.398 -15.438 1.00136.51 H new -ATOM 0 HD2 LYS A 557 9.520 38.421 -14.764 1.00136.27 H new -ATOM 0 HD3 LYS A 557 10.532 37.343 -13.792 1.00136.27 H new -ATOM 0 HE2 LYS A 557 11.183 36.062 -15.783 1.00135.66 H new -ATOM 0 HE3 LYS A 557 10.044 36.965 -16.790 1.00135.66 H new -ATOM 0 HZ1 LYS A 557 12.269 37.858 -16.954 1.00135.34 H new -ATOM 0 HZ2 LYS A 557 11.288 38.974 -16.277 1.00135.34 H new -ATOM 0 HZ3 LYS A 557 12.340 38.140 -15.347 1.00135.34 H new -ATOM 4202 N CYS A 558 6.115 37.008 -11.362 1.00137.57 N -ATOM 4203 CA CYS A 558 4.919 37.312 -10.587 1.00138.01 C -ATOM 4204 C CYS A 558 5.174 37.262 -9.072 1.00137.66 C -ATOM 4205 O CYS A 558 4.965 38.249 -8.361 1.00136.98 O -ATOM 4206 CB CYS A 558 3.850 36.281 -10.964 1.00138.88 C -ATOM 4207 SG CYS A 558 2.087 36.697 -11.157 1.00140.49 S -ATOM 0 H CYS A 558 5.904 36.601 -12.251 1.00137.57 H new -ATOM 0 HA CYS A 558 4.595 38.337 -10.820 1.00138.01 H new -ATOM 0 HB2 CYS A 558 4.171 35.835 -11.917 1.00138.88 H new -ATOM 0 HB3 CYS A 558 3.901 35.488 -10.204 1.00138.88 H new -ATOM 4208 N CYS A 559 5.624 36.105 -8.588 1.00137.51 N -ATOM 4209 CA CYS A 559 5.896 35.896 -7.162 1.00137.65 C -ATOM 4210 C CYS A 559 6.841 36.894 -6.473 1.00139.13 C -ATOM 4211 O CYS A 559 6.874 36.964 -5.244 1.00138.70 O -ATOM 4212 CB CYS A 559 6.437 34.481 -6.927 1.00135.85 C -ATOM 4213 SG CYS A 559 5.213 33.134 -7.043 1.00133.27 S -ATOM 0 H CYS A 559 5.807 35.304 -9.157 1.00137.51 H new -ATOM 0 HA CYS A 559 4.913 36.061 -6.696 1.00137.65 H new -ATOM 0 HB2 CYS A 559 7.236 34.288 -7.658 1.00135.85 H new -ATOM 0 HB3 CYS A 559 6.899 34.446 -5.929 1.00135.85 H new -ATOM 4214 N LYS A 560 7.609 37.653 -7.248 1.00139.99 N -ATOM 4215 CA LYS A 560 8.537 38.632 -6.684 1.00141.12 C -ATOM 4216 C LYS A 560 8.512 39.846 -7.602 1.00141.77 C -ATOM 4217 O LYS A 560 9.450 40.085 -8.365 1.00141.39 O -ATOM 4218 CB LYS A 560 9.951 38.041 -6.606 1.00140.65 C -ATOM 0 H LYS A 560 7.609 37.611 -8.247 1.00139.99 H new -ATOM 0 HA LYS A 560 8.242 38.912 -5.662 1.00141.12 H new -ATOM 4219 N ALA A 561 7.413 40.596 -7.535 1.00142.41 N -ATOM 4220 CA ALA A 561 7.231 41.777 -8.373 1.00142.75 C -ATOM 4221 C ALA A 561 6.181 42.729 -7.808 1.00143.37 C -ATOM 4222 O ALA A 561 5.035 42.741 -8.258 1.00143.38 O -ATOM 4223 CB ALA A 561 6.840 41.351 -9.789 1.00142.30 C -ATOM 0 H ALA A 561 6.649 40.408 -6.918 1.00142.41 H new -ATOM 0 HA ALA A 561 8.188 42.319 -8.395 1.00142.75 H new -ATOM 0 HB1 ALA A 561 6.704 42.244 -10.417 1.00142.30 H new -ATOM 0 HB2 ALA A 561 7.635 40.721 -10.216 1.00142.30 H new -ATOM 0 HB3 ALA A 561 5.900 40.781 -9.755 1.00142.30 H new -ATOM 4224 N ASP A 562 6.588 43.523 -6.820 1.00143.87 N -ATOM 4225 CA ASP A 562 5.709 44.503 -6.185 1.00144.10 C -ATOM 4226 C ASP A 562 4.357 43.912 -5.789 1.00144.50 C -ATOM 4227 O ASP A 562 4.142 42.705 -5.892 1.00144.81 O -ATOM 4228 CB ASP A 562 5.499 45.690 -7.129 1.00143.84 C -ATOM 0 H ASP A 562 7.515 43.506 -6.445 1.00143.87 H new -ATOM 0 HA ASP A 562 6.201 44.833 -5.258 1.00144.10 H new -ATOM 4229 N ASP A 563 3.455 44.773 -5.324 1.00144.44 N -ATOM 4230 CA ASP A 563 2.121 44.342 -4.920 1.00144.28 C -ATOM 4231 C ASP A 563 1.347 43.869 -6.147 1.00143.98 C -ATOM 4232 O ASP A 563 0.611 44.641 -6.767 1.00144.08 O -ATOM 4233 CB ASP A 563 1.366 45.493 -4.247 1.00144.34 C -ATOM 0 H ASP A 563 3.621 45.754 -5.220 1.00144.44 H new -ATOM 0 HA ASP A 563 2.217 43.516 -4.200 1.00144.28 H new -ATOM 4234 N LYS A 564 1.520 42.600 -6.502 1.00143.38 N -ATOM 4235 CA LYS A 564 0.837 42.056 -7.664 1.00142.77 C -ATOM 4236 C LYS A 564 0.160 40.717 -7.449 1.00142.70 C -ATOM 4237 O LYS A 564 0.817 39.686 -7.306 1.00142.84 O -ATOM 4238 CB LYS A 564 1.803 41.927 -8.845 1.00142.02 C -ATOM 4239 CG LYS A 564 2.348 43.245 -9.352 1.00141.38 C -ATOM 4240 CD LYS A 564 3.217 43.042 -10.583 1.00141.22 C -ATOM 4241 CE LYS A 564 3.907 44.336 -10.989 1.00140.86 C -ATOM 4242 NZ LYS A 564 4.813 44.848 -9.920 1.00140.69 N -ATOM 0 H LYS A 564 2.108 41.952 -6.018 1.00143.38 H new -ATOM 0 HA LYS A 564 0.037 42.782 -7.872 1.00142.77 H new -ATOM 0 HB2 LYS A 564 2.646 41.286 -8.546 1.00142.02 H new -ATOM 0 HB3 LYS A 564 1.287 41.415 -9.671 1.00142.02 H new -ATOM 0 HG2 LYS A 564 1.515 43.921 -9.595 1.00141.38 H new -ATOM 0 HG3 LYS A 564 2.936 43.731 -8.560 1.00141.38 H new -ATOM 0 HD2 LYS A 564 3.972 42.269 -10.379 1.00141.22 H new -ATOM 0 HD3 LYS A 564 2.599 42.676 -11.416 1.00141.22 H new -ATOM 0 HE2 LYS A 564 4.486 44.168 -11.909 1.00140.86 H new -ATOM 0 HE3 LYS A 564 3.148 45.098 -11.221 1.00140.86 H new -ATOM 0 HZ1 LYS A 564 4.475 45.729 -9.590 1.00140.69 H new -ATOM 0 HZ2 LYS A 564 4.837 44.196 -9.162 1.00140.69 H new -ATOM 0 HZ3 LYS A 564 5.735 44.962 -10.290 1.00140.69 H new -ATOM 4243 N GLU A 565 -1.166 40.752 -7.425 1.00142.51 N -ATOM 4244 CA GLU A 565 -1.975 39.551 -7.295 1.00141.99 C -ATOM 4245 C GLU A 565 -2.715 39.529 -8.615 1.00141.62 C -ATOM 4246 O GLU A 565 -3.515 38.640 -8.894 1.00141.39 O -ATOM 4247 CB GLU A 565 -2.971 39.682 -6.145 1.00142.12 C -ATOM 0 H GLU A 565 -1.698 41.596 -7.494 1.00142.51 H new -ATOM 0 HA GLU A 565 -1.385 38.646 -7.085 1.00141.99 H new -ATOM 4248 N THR A 566 -2.422 40.542 -9.422 1.00141.29 N -ATOM 4249 CA THR A 566 -3.031 40.700 -10.724 1.00140.91 C -ATOM 4250 C THR A 566 -2.033 40.259 -11.801 1.00140.91 C -ATOM 4251 O THR A 566 -2.438 39.906 -12.913 1.00140.89 O -ATOM 4252 CB THR A 566 -3.465 42.165 -10.926 1.00140.77 C -ATOM 4253 OG1 THR A 566 -2.327 43.033 -10.832 1.00140.15 O -ATOM 4254 CG2 THR A 566 -4.457 42.561 -9.830 1.00140.24 C -ATOM 0 H THR A 566 -1.766 41.261 -9.190 1.00141.29 H new -ATOM 0 HA THR A 566 -3.930 40.070 -10.800 1.00140.91 H new -ATOM 0 HB THR A 566 -3.929 42.259 -11.919 1.00140.77 H new -ATOM 0 HG1 THR A 566 -2.618 43.980 -10.966 1.00140.15 H new -ATOM 0 HG21 THR A 566 -4.766 43.607 -9.975 1.00140.24 H new -ATOM 0 HG22 THR A 566 -5.340 41.908 -9.881 1.00140.24 H new -ATOM 0 HG23 THR A 566 -3.978 42.454 -8.845 1.00140.24 H new -ATOM 4255 N CYS A 567 -0.737 40.269 -11.451 1.00140.99 N -ATOM 4256 CA CYS A 567 0.343 39.841 -12.353 1.00141.20 C -ATOM 4257 C CYS A 567 -0.134 38.473 -12.815 1.00141.44 C -ATOM 4258 O CYS A 567 0.000 38.090 -13.977 1.00141.51 O -ATOM 4259 CB CYS A 567 1.689 39.714 -11.593 1.00140.87 C -ATOM 4260 SG CYS A 567 1.714 38.483 -10.237 1.00141.09 S -ATOM 0 H CYS A 567 -0.415 40.568 -10.553 1.00140.99 H new -ATOM 0 HA CYS A 567 0.528 40.550 -13.174 1.00141.20 H new -ATOM 0 HB2 CYS A 567 2.475 39.453 -12.316 1.00140.87 H new -ATOM 0 HB3 CYS A 567 1.949 40.698 -11.176 1.00140.87 H new -ATOM 4261 N PHE A 568 -0.744 37.775 -11.859 1.00141.97 N -ATOM 4262 CA PHE A 568 -1.313 36.443 -12.027 1.00142.45 C -ATOM 4263 C PHE A 568 -2.298 36.402 -13.193 1.00142.69 C -ATOM 4264 O PHE A 568 -2.447 35.374 -13.855 1.00142.63 O -ATOM 4265 CB PHE A 568 -2.021 36.024 -10.733 1.00142.22 C -ATOM 0 H PHE A 568 -0.857 38.129 -10.931 1.00141.97 H new -ATOM 0 HA PHE A 568 -0.495 35.743 -12.250 1.00142.45 H new -ATOM 4266 N ALA A 569 -2.984 37.516 -13.428 1.00142.98 N -ATOM 4267 CA ALA A 569 -3.926 37.598 -14.535 1.00143.20 C -ATOM 4268 C ALA A 569 -3.188 38.155 -15.757 1.00143.28 C -ATOM 4269 O ALA A 569 -3.424 37.722 -16.888 1.00143.36 O -ATOM 4270 CB ALA A 569 -5.098 38.501 -14.164 1.00142.92 C -ATOM 0 H ALA A 569 -2.907 38.350 -12.882 1.00142.98 H new -ATOM 0 HA ALA A 569 -4.326 36.599 -14.764 1.00143.20 H new -ATOM 0 HB1 ALA A 569 -5.802 38.555 -15.008 1.00142.92 H new -ATOM 0 HB2 ALA A 569 -5.613 38.091 -13.283 1.00142.92 H new -ATOM 0 HB3 ALA A 569 -4.725 39.510 -13.933 1.00142.92 H new -ATOM 4271 N GLU A 570 -2.290 39.109 -15.512 1.00143.09 N -ATOM 4272 CA GLU A 570 -1.501 39.747 -16.565 1.00142.73 C -ATOM 4273 C GLU A 570 -0.407 38.808 -17.080 1.00142.51 C -ATOM 4274 O GLU A 570 -0.371 38.467 -18.265 1.00142.37 O -ATOM 4275 CB GLU A 570 -0.865 41.034 -16.029 1.00142.53 C -ATOM 0 H GLU A 570 -2.093 39.455 -14.595 1.00143.09 H new -ATOM 0 HA GLU A 570 -2.174 39.986 -17.402 1.00142.73 H new -ATOM 4276 N GLU A 571 0.486 38.406 -16.179 1.00142.07 N -ATOM 4277 CA GLU A 571 1.582 37.502 -16.509 1.00141.54 C -ATOM 4278 C GLU A 571 0.983 36.181 -16.990 1.00141.45 C -ATOM 4279 O GLU A 571 1.566 35.488 -17.827 1.00141.22 O -ATOM 4280 CB GLU A 571 2.456 37.261 -15.271 1.00141.22 C -ATOM 4281 CG GLU A 571 3.819 36.628 -15.552 1.00140.16 C -ATOM 4282 CD GLU A 571 4.945 37.647 -15.598 1.00139.17 C -ATOM 4283 OE1 GLU A 571 4.665 38.853 -15.431 1.00138.30 O -ATOM 4284 OE2 GLU A 571 6.110 37.242 -15.798 1.00138.42 O -ATOM 0 H GLU A 571 0.470 38.692 -15.221 1.00142.07 H new -ATOM 0 HA GLU A 571 2.211 37.942 -17.297 1.00141.54 H new -ATOM 0 HB2 GLU A 571 2.614 38.222 -14.760 1.00141.22 H new -ATOM 0 HB3 GLU A 571 1.905 36.613 -14.573 1.00141.22 H new -ATOM 0 HG2 GLU A 571 4.038 35.881 -14.775 1.00140.16 H new -ATOM 0 HG3 GLU A 571 3.778 36.091 -16.511 1.00140.16 H new -ATOM 4285 N GLY A 572 -0.188 35.847 -16.451 1.00141.35 N -ATOM 4286 CA GLY A 572 -0.870 34.622 -16.830 1.00141.34 C -ATOM 4287 C GLY A 572 -1.436 34.713 -18.234 1.00141.53 C -ATOM 4288 O GLY A 572 -1.568 33.702 -18.923 1.00141.79 O -ATOM 0 H GLY A 572 -0.669 36.397 -15.768 1.00141.35 H new -ATOM 0 HA2 GLY A 572 -0.169 33.776 -16.770 1.00141.34 H new -ATOM 0 HA3 GLY A 572 -1.683 34.418 -16.118 1.00141.34 H new -ATOM 4289 N LYS A 573 -1.771 35.931 -18.656 1.00141.38 N -ATOM 4290 CA LYS A 573 -2.314 36.171 -19.990 1.00140.98 C -ATOM 4291 C LYS A 573 -1.227 35.898 -21.022 1.00140.68 C -ATOM 4292 O LYS A 573 -1.449 35.190 -22.006 1.00140.42 O -ATOM 4293 CB LYS A 573 -2.801 37.620 -20.110 1.00140.79 C -ATOM 0 H LYS A 573 -1.676 36.756 -18.099 1.00141.38 H new -ATOM 0 HA LYS A 573 -3.169 35.501 -20.166 1.00140.98 H new -ATOM 4294 N LYS A 574 -0.049 36.466 -20.791 1.00140.62 N -ATOM 4295 CA LYS A 574 1.075 36.261 -21.692 1.00140.57 C -ATOM 4296 C LYS A 574 1.397 34.770 -21.687 1.00140.56 C -ATOM 4297 O LYS A 574 1.857 34.221 -22.687 1.00140.66 O -ATOM 4298 CB LYS A 574 2.292 37.064 -21.220 1.00140.54 C -ATOM 0 H LYS A 574 0.147 37.056 -20.008 1.00140.62 H new -ATOM 0 HA LYS A 574 0.821 36.602 -22.707 1.00140.57 H new -ATOM 4299 N LEU A 575 1.146 34.117 -20.554 1.00140.37 N -ATOM 4300 CA LEU A 575 1.403 32.686 -20.437 1.00139.93 C -ATOM 4301 C LEU A 575 0.492 31.892 -21.369 1.00139.56 C -ATOM 4302 O LEU A 575 0.975 31.231 -22.284 1.00139.67 O -ATOM 4303 CB LEU A 575 1.190 32.212 -18.998 1.00140.12 C -ATOM 0 H LEU A 575 0.776 34.544 -19.729 1.00140.37 H new -ATOM 0 HA LEU A 575 2.451 32.513 -20.724 1.00139.93 H new -ATOM 4304 N VAL A 576 -0.819 31.956 -21.141 1.00138.83 N -ATOM 4305 CA VAL A 576 -1.769 31.220 -21.978 1.00138.25 C -ATOM 4306 C VAL A 576 -1.634 31.562 -23.460 1.00138.45 C -ATOM 4307 O VAL A 576 -1.783 30.694 -24.324 1.00138.24 O -ATOM 4308 CB VAL A 576 -3.234 31.482 -21.552 1.00137.88 C -ATOM 4309 CG1 VAL A 576 -4.188 30.741 -22.479 1.00137.62 C -ATOM 4310 CG2 VAL A 576 -3.454 31.031 -20.120 1.00137.54 C -ATOM 0 H VAL A 576 -1.237 32.492 -20.408 1.00138.83 H new -ATOM 0 HA VAL A 576 -1.521 30.158 -21.831 1.00138.25 H new -ATOM 0 HB VAL A 576 -3.432 32.562 -21.620 1.00137.88 H new -ATOM 0 HG11 VAL A 576 -5.225 30.933 -22.168 1.00137.62 H new -ATOM 0 HG12 VAL A 576 -4.044 31.092 -23.511 1.00137.62 H new -ATOM 0 HG13 VAL A 576 -3.985 29.661 -22.428 1.00137.62 H new -ATOM 0 HG21 VAL A 576 -4.498 31.223 -19.831 1.00137.54 H new -ATOM 0 HG22 VAL A 576 -3.243 29.955 -20.038 1.00137.54 H new -ATOM 0 HG23 VAL A 576 -2.781 31.588 -19.452 1.00137.54 H new -ATOM 4311 N ALA A 577 -1.359 32.830 -23.747 1.00138.62 N -ATOM 4312 CA ALA A 577 -1.191 33.297 -25.118 1.00138.81 C -ATOM 4313 C ALA A 577 -0.077 32.511 -25.809 1.00138.90 C -ATOM 4314 O ALA A 577 -0.267 31.969 -26.902 1.00138.91 O -ATOM 4315 CB ALA A 577 -0.864 34.792 -25.116 1.00138.70 C -ATOM 0 H ALA A 577 -1.249 33.544 -23.055 1.00138.62 H new -ATOM 0 HA ALA A 577 -2.127 33.136 -25.672 1.00138.81 H new -ATOM 0 HB1 ALA A 577 -0.738 35.142 -26.151 1.00138.70 H new -ATOM 0 HB2 ALA A 577 -1.686 35.347 -24.640 1.00138.70 H new -ATOM 0 HB3 ALA A 577 0.067 34.964 -24.556 1.00138.70 H new -ATOM 4316 N ALA A 578 1.085 32.453 -25.162 1.00138.68 N -ATOM 4317 CA ALA A 578 2.233 31.725 -25.697 1.00138.12 C -ATOM 4318 C ALA A 578 1.980 30.220 -25.586 1.00137.79 C -ATOM 4319 O ALA A 578 2.519 29.432 -26.366 1.00137.91 O -ATOM 4320 CB ALA A 578 3.504 32.109 -24.931 1.00137.79 C -ATOM 0 H ALA A 578 1.253 32.895 -24.281 1.00138.68 H new -ATOM 0 HA ALA A 578 2.371 31.990 -26.756 1.00138.12 H new -ATOM 0 HB1 ALA A 578 4.361 31.556 -25.342 1.00137.79 H new -ATOM 0 HB2 ALA A 578 3.682 33.190 -25.034 1.00137.79 H new -ATOM 0 HB3 ALA A 578 3.382 31.858 -23.867 1.00137.79 H new -ATOM 4321 N SER A 579 1.155 29.829 -24.616 1.00137.24 N -ATOM 4322 CA SER A 579 0.831 28.421 -24.409 1.00136.69 C -ATOM 4323 C SER A 579 -0.094 27.891 -25.505 1.00136.25 C -ATOM 4324 O SER A 579 0.044 26.752 -25.956 1.00136.21 O -ATOM 4325 CB SER A 579 0.183 28.224 -23.035 1.00136.83 C -ATOM 4326 OG SER A 579 1.093 28.529 -21.986 1.00136.83 O -ATOM 0 H SER A 579 0.709 30.454 -23.976 1.00137.24 H new -ATOM 0 HA SER A 579 1.770 27.851 -24.454 1.00136.69 H new -ATOM 0 HB2 SER A 579 -0.706 28.866 -22.951 1.00136.83 H new -ATOM 0 HB3 SER A 579 -0.161 27.184 -22.935 1.00136.83 H new -ATOM 0 HG SER A 579 1.266 29.514 -21.970 1.00136.83 H new -ATOM 4327 N GLN A 580 -1.038 28.724 -25.928 1.00135.82 N -ATOM 4328 CA GLN A 580 -1.980 28.355 -26.978 1.00135.54 C -ATOM 4329 C GLN A 580 -1.273 28.309 -28.327 1.00135.31 C -ATOM 4330 O GLN A 580 -1.740 27.667 -29.267 1.00135.13 O -ATOM 4331 CB GLN A 580 -3.120 29.373 -27.040 1.00135.44 C -ATOM 0 H GLN A 580 -1.169 29.646 -25.565 1.00135.82 H new -ATOM 0 HA GLN A 580 -2.389 27.360 -26.748 1.00135.54 H new -ATOM 4332 N ALA A 581 -0.147 29.008 -28.415 1.00134.87 N -ATOM 4333 CA ALA A 581 0.631 29.060 -29.646 1.00134.25 C -ATOM 4334 C ALA A 581 1.365 27.746 -29.920 1.00133.93 C -ATOM 4335 O ALA A 581 1.135 27.112 -30.950 1.00133.98 O -ATOM 4336 CB ALA A 581 1.624 30.206 -29.585 1.00134.01 C -ATOM 0 H ALA A 581 0.240 29.538 -27.660 1.00134.87 H new -ATOM 0 HA ALA A 581 -0.074 29.224 -30.475 1.00134.25 H new -ATOM 0 HB1 ALA A 581 2.206 30.237 -30.518 1.00134.01 H new -ATOM 0 HB2 ALA A 581 1.082 31.155 -29.459 1.00134.01 H new -ATOM 0 HB3 ALA A 581 2.304 30.057 -28.733 1.00134.01 H new -ATOM 4337 N ALA A 582 2.239 27.336 -29.003 1.00133.47 N -ATOM 4338 CA ALA A 582 3.002 26.099 -29.173 1.00133.08 C -ATOM 4339 C ALA A 582 2.110 24.896 -29.466 1.00132.89 C -ATOM 4340 O ALA A 582 2.546 24.037 -30.259 1.00132.72 O -ATOM 4341 CB ALA A 582 3.853 25.832 -27.927 1.00132.67 C -ATOM 0 H ALA A 582 2.433 27.829 -28.155 1.00133.47 H new -ATOM 0 HA ALA A 582 3.655 26.238 -30.047 1.00133.08 H new -ATOM 0 HB1 ALA A 582 4.422 24.901 -28.064 1.00132.67 H new -ATOM 0 HB2 ALA A 582 4.550 26.668 -27.773 1.00132.67 H new -ATOM 0 HB3 ALA A 582 3.198 25.735 -27.049 1.00132.67 H new -TER 4342 ALA A 582 -ATOM 4343 N SER B 5 28.268 18.739 32.630 1.00 97.85 N -ATOM 4344 CA SER B 5 29.673 18.315 32.913 1.00 97.68 C -ATOM 4345 C SER B 5 30.449 19.429 33.611 1.00 97.34 C -ATOM 4346 O SER B 5 30.785 20.447 33.000 1.00 97.67 O -ATOM 4347 CB SER B 5 30.384 17.934 31.614 1.00 97.81 C -ATOM 4348 OG SER B 5 31.686 17.441 31.879 1.00 98.37 O -ATOM 0 HA SER B 5 29.635 17.440 33.579 1.00 97.68 H new -ATOM 0 HB2 SER B 5 29.799 17.170 31.080 1.00 97.81 H new -ATOM 0 HB3 SER B 5 30.446 18.811 30.953 1.00 97.81 H new -ATOM 0 HG SER B 5 31.620 16.556 32.340 1.00 98.37 H new -ATOM 4349 N GLU B 6 30.735 19.224 34.894 1.00 96.77 N -ATOM 4350 CA GLU B 6 31.451 20.209 35.694 1.00 96.08 C -ATOM 4351 C GLU B 6 32.923 20.246 35.318 1.00 95.39 C -ATOM 4352 O GLU B 6 33.544 21.312 35.301 1.00 95.07 O -ATOM 4353 CB GLU B 6 31.296 19.888 37.185 1.00 95.79 C -ATOM 4354 CG GLU B 6 31.392 21.107 38.095 1.00 95.64 C -ATOM 4355 CD GLU B 6 30.499 22.248 37.627 1.00 96.38 C -ATOM 4356 OE1 GLU B 6 29.362 21.975 37.191 1.00 96.65 O -ATOM 4357 OE2 GLU B 6 30.928 23.420 37.701 1.00 96.28 O -ATOM 0 H GLU B 6 30.484 18.395 35.393 1.00 96.77 H new -ATOM 0 HA GLU B 6 31.018 21.200 35.491 1.00 96.08 H new -ATOM 0 HB2 GLU B 6 30.323 19.400 37.345 1.00 95.79 H new -ATOM 0 HB3 GLU B 6 32.071 19.164 37.476 1.00 95.79 H new -ATOM 0 HG2 GLU B 6 31.111 20.820 39.119 1.00 95.64 H new -ATOM 0 HG3 GLU B 6 32.436 21.453 38.133 1.00 95.64 H new -ATOM 4358 N VAL B 7 33.477 19.078 35.016 1.00 94.73 N -ATOM 4359 CA VAL B 7 34.876 18.981 34.623 1.00 94.63 C -ATOM 4360 C VAL B 7 35.170 20.007 33.539 1.00 94.56 C -ATOM 4361 O VAL B 7 36.245 20.606 33.510 1.00 95.11 O -ATOM 4362 CB VAL B 7 35.200 17.593 34.067 1.00 94.75 C -ATOM 4363 CG1 VAL B 7 36.671 17.509 33.718 1.00 95.34 C -ATOM 4364 CG2 VAL B 7 34.833 16.537 35.080 1.00 94.94 C -ATOM 0 H VAL B 7 32.990 18.205 35.035 1.00 94.73 H new -ATOM 0 HA VAL B 7 35.491 19.165 35.516 1.00 94.63 H new -ATOM 0 HB VAL B 7 34.613 17.420 33.153 1.00 94.75 H new -ATOM 0 HG11 VAL B 7 36.897 16.509 33.319 1.00 95.34 H new -ATOM 0 HG12 VAL B 7 36.913 18.269 32.960 1.00 95.34 H new -ATOM 0 HG13 VAL B 7 37.273 17.688 34.621 1.00 95.34 H new -ATOM 0 HG21 VAL B 7 35.068 15.542 34.675 1.00 94.94 H new -ATOM 0 HG22 VAL B 7 35.406 16.700 36.005 1.00 94.94 H new -ATOM 0 HG23 VAL B 7 33.757 16.598 35.300 1.00 94.94 H new -ATOM 4365 N ALA B 8 34.204 20.198 32.646 1.00 94.01 N -ATOM 4366 CA ALA B 8 34.343 21.154 31.556 1.00 93.05 C -ATOM 4367 C ALA B 8 34.410 22.567 32.119 1.00 92.30 C -ATOM 4368 O ALA B 8 35.386 23.286 31.895 1.00 92.52 O -ATOM 4369 CB ALA B 8 33.164 21.026 30.598 1.00 93.63 C -ATOM 0 H ALA B 8 33.331 19.710 32.657 1.00 94.01 H new -ATOM 0 HA ALA B 8 35.271 20.943 31.005 1.00 93.05 H new -ATOM 0 HB1 ALA B 8 33.277 21.751 29.778 1.00 93.63 H new -ATOM 0 HB2 ALA B 8 33.136 20.007 30.184 1.00 93.63 H new -ATOM 0 HB3 ALA B 8 32.228 21.228 31.139 1.00 93.63 H new -ATOM 4370 N HIS B 9 33.367 22.953 32.850 1.00 91.41 N -ATOM 4371 CA HIS B 9 33.282 24.279 33.462 1.00 90.75 C -ATOM 4372 C HIS B 9 34.600 24.626 34.145 1.00 89.76 C -ATOM 4373 O HIS B 9 35.052 25.770 34.089 1.00 89.56 O -ATOM 4374 CB HIS B 9 32.135 24.308 34.487 1.00 91.54 C -ATOM 4375 CG HIS B 9 31.968 25.620 35.196 1.00 91.69 C -ATOM 4376 ND1 HIS B 9 31.048 25.808 36.206 1.00 92.34 N -ATOM 4377 CD2 HIS B 9 32.603 26.806 35.046 1.00 91.92 C -ATOM 4378 CE1 HIS B 9 31.126 27.051 36.649 1.00 91.98 C -ATOM 4379 NE2 HIS B 9 32.063 27.678 35.962 1.00 91.80 N -ATOM 0 H HIS B 9 32.575 22.370 33.031 1.00 91.41 H new -ATOM 0 HA HIS B 9 33.082 25.023 32.677 1.00 90.75 H new -ATOM 0 HB2 HIS B 9 31.194 24.061 33.973 1.00 91.54 H new -ATOM 0 HB3 HIS B 9 32.309 23.521 35.235 1.00 91.54 H new -ATOM 0 HD1 HIS B 9 30.419 25.111 36.550 1.00 92.34 H new -ATOM 0 HD2 HIS B 9 33.403 27.031 34.325 1.00 91.92 H new -ATOM 0 HE1 HIS B 9 30.515 27.488 37.452 1.00 91.98 H new -ATOM 4380 N ARG B 10 35.214 23.621 34.770 1.00 88.58 N -ATOM 4381 CA ARG B 10 36.477 23.799 35.486 1.00 87.40 C -ATOM 4382 C ARG B 10 37.706 23.802 34.577 1.00 87.00 C -ATOM 4383 O ARG B 10 38.692 24.492 34.851 1.00 86.15 O -ATOM 4384 CB ARG B 10 36.627 22.712 36.557 1.00 86.53 C -ATOM 4385 CG ARG B 10 35.439 22.622 37.499 1.00 85.10 C -ATOM 4386 CD ARG B 10 35.050 24.002 38.000 1.00 84.16 C -ATOM 4387 NE ARG B 10 33.877 23.973 38.864 1.00 82.85 N -ATOM 4388 CZ ARG B 10 33.326 25.056 39.398 1.00 81.64 C -ATOM 4389 NH1 ARG B 10 33.845 26.253 39.152 1.00 81.31 N -ATOM 4390 NH2 ARG B 10 32.261 24.939 40.176 1.00 80.54 N -ATOM 0 H ARG B 10 34.860 22.686 34.794 1.00 88.58 H new -ATOM 0 HA ARG B 10 36.431 24.795 35.950 1.00 87.40 H new -ATOM 0 HB2 ARG B 10 36.768 21.739 36.063 1.00 86.53 H new -ATOM 0 HB3 ARG B 10 37.536 22.910 37.144 1.00 86.53 H new -ATOM 0 HG2 ARG B 10 34.586 22.160 36.980 1.00 85.10 H new -ATOM 0 HG3 ARG B 10 35.688 21.972 38.351 1.00 85.10 H new -ATOM 0 HD2 ARG B 10 35.896 24.440 38.550 1.00 84.16 H new -ATOM 0 HD3 ARG B 10 34.851 24.658 37.140 1.00 84.16 H new -ATOM 0 HE ARG B 10 33.463 23.085 39.066 1.00 82.85 H new -ATOM 0 HH11 ARG B 10 34.650 26.338 38.565 1.00 81.31 H new -ATOM 0 HH12 ARG B 10 33.431 27.070 39.554 1.00 81.31 H new -ATOM 0 HH21 ARG B 10 31.873 24.036 40.360 1.00 80.54 H new -ATOM 0 HH22 ARG B 10 31.844 25.754 40.579 1.00 80.54 H new -ATOM 4391 N PHE B 11 37.653 23.027 33.499 1.00 86.45 N -ATOM 4392 CA PHE B 11 38.772 22.981 32.570 1.00 85.90 C -ATOM 4393 C PHE B 11 38.807 24.296 31.797 1.00 85.79 C -ATOM 4394 O PHE B 11 39.875 24.867 31.565 1.00 85.93 O -ATOM 4395 CB PHE B 11 38.617 21.799 31.605 1.00 85.10 C -ATOM 4396 CG PHE B 11 39.804 21.590 30.704 1.00 84.49 C -ATOM 4397 CD1 PHE B 11 40.123 22.521 29.718 1.00 84.01 C -ATOM 4398 CD2 PHE B 11 40.614 20.468 30.849 1.00 84.28 C -ATOM 4399 CE1 PHE B 11 41.231 22.338 28.889 1.00 83.75 C -ATOM 4400 CE2 PHE B 11 41.728 20.274 30.023 1.00 84.40 C -ATOM 4401 CZ PHE B 11 42.035 21.215 29.041 1.00 83.57 C -ATOM 0 H PHE B 11 36.877 22.444 33.256 1.00 86.45 H new -ATOM 0 HA PHE B 11 39.713 22.845 33.123 1.00 85.90 H new -ATOM 0 HB2 PHE B 11 38.445 20.882 32.188 1.00 85.10 H new -ATOM 0 HB3 PHE B 11 37.722 21.959 30.986 1.00 85.10 H new -ATOM 0 HD1 PHE B 11 39.493 23.413 29.591 1.00 84.01 H new -ATOM 0 HD2 PHE B 11 40.376 19.723 31.623 1.00 84.28 H new -ATOM 0 HE1 PHE B 11 41.468 23.083 28.115 1.00 83.75 H new -ATOM 0 HE2 PHE B 11 42.359 19.382 30.149 1.00 84.40 H new -ATOM 0 HZ PHE B 11 42.909 21.069 28.390 1.00 83.57 H new -ATOM 4402 N LYS B 12 37.627 24.777 31.419 1.00 85.36 N -ATOM 4403 CA LYS B 12 37.503 26.018 30.667 1.00 85.62 C -ATOM 4404 C LYS B 12 37.939 27.243 31.468 1.00 85.51 C -ATOM 4405 O LYS B 12 38.867 27.950 31.072 1.00 85.50 O -ATOM 4406 CB LYS B 12 36.055 26.200 30.196 1.00 86.56 C -ATOM 0 H LYS B 12 36.755 24.330 31.620 1.00 85.36 H new -ATOM 0 HA LYS B 12 38.179 25.937 29.803 1.00 85.62 H new -ATOM 4407 N ASP B 13 37.265 27.491 32.589 1.00 85.62 N -ATOM 4408 CA ASP B 13 37.567 28.637 33.449 1.00 84.95 C -ATOM 4409 C ASP B 13 39.006 28.705 33.925 1.00 83.78 C -ATOM 4410 O ASP B 13 39.578 29.788 34.046 1.00 83.15 O -ATOM 4411 CB ASP B 13 36.662 28.637 34.680 1.00 85.93 C -ATOM 4412 CG ASP B 13 35.331 29.301 34.425 1.00 87.09 C -ATOM 4413 OD1 ASP B 13 35.313 30.510 34.106 1.00 88.02 O -ATOM 4414 OD2 ASP B 13 34.302 28.613 34.546 1.00 87.12 O -ATOM 0 H ASP B 13 36.514 26.920 32.920 1.00 85.62 H new -ATOM 0 HA ASP B 13 37.388 29.517 32.814 1.00 84.95 H new -ATOM 0 HB2 ASP B 13 36.493 27.600 35.006 1.00 85.93 H new -ATOM 0 HB3 ASP B 13 37.173 29.154 35.505 1.00 85.93 H new -ATOM 4415 N LEU B 14 39.591 27.551 34.208 1.00 82.79 N -ATOM 4416 CA LEU B 14 40.954 27.530 34.700 1.00 82.35 C -ATOM 4417 C LEU B 14 42.024 27.522 33.624 1.00 81.61 C -ATOM 4418 O LEU B 14 42.965 28.313 33.683 1.00 81.68 O -ATOM 4419 CB LEU B 14 41.163 26.334 35.640 1.00 83.11 C -ATOM 4420 CG LEU B 14 40.625 26.459 37.072 1.00 82.36 C -ATOM 4421 CD1 LEU B 14 41.166 27.732 37.700 1.00 82.37 C -ATOM 4422 CD2 LEU B 14 39.113 26.489 37.068 1.00 82.73 C -ATOM 0 H LEU B 14 39.160 26.654 34.109 1.00 82.79 H new -ATOM 0 HA LEU B 14 41.077 28.481 35.239 1.00 82.35 H new -ATOM 0 HB2 LEU B 14 40.696 25.452 35.177 1.00 83.11 H new -ATOM 0 HB3 LEU B 14 42.243 26.132 35.699 1.00 83.11 H new -ATOM 0 HG LEU B 14 40.954 25.588 37.658 1.00 82.36 H new -ATOM 0 HD11 LEU B 14 40.783 27.826 38.727 1.00 82.37 H new -ATOM 0 HD12 LEU B 14 42.265 27.693 37.721 1.00 82.37 H new -ATOM 0 HD13 LEU B 14 40.842 28.600 37.107 1.00 82.37 H new -ATOM 0 HD21 LEU B 14 38.745 26.579 38.101 1.00 82.73 H new -ATOM 0 HD22 LEU B 14 38.764 27.350 36.479 1.00 82.73 H new -ATOM 0 HD23 LEU B 14 38.728 25.560 36.622 1.00 82.73 H new -ATOM 4423 N GLY B 15 41.879 26.639 32.641 1.00 80.58 N -ATOM 4424 CA GLY B 15 42.881 26.538 31.597 1.00 79.11 C -ATOM 4425 C GLY B 15 43.627 25.230 31.789 1.00 78.94 C -ATOM 4426 O GLY B 15 43.706 24.714 32.905 1.00 79.06 O -ATOM 0 H GLY B 15 41.108 26.009 32.551 1.00 80.58 H new -ATOM 0 HA2 GLY B 15 42.407 26.569 30.605 1.00 79.11 H new -ATOM 0 HA3 GLY B 15 43.577 27.389 31.648 1.00 79.11 H new -ATOM 4427 N GLU B 16 44.184 24.693 30.712 1.00 77.89 N -ATOM 4428 CA GLU B 16 44.893 23.422 30.773 1.00 77.52 C -ATOM 4429 C GLU B 16 46.015 23.358 31.811 1.00 76.46 C -ATOM 4430 O GLU B 16 46.174 22.343 32.493 1.00 76.06 O -ATOM 4431 CB GLU B 16 45.454 23.063 29.391 1.00 77.94 C -ATOM 4432 CG GLU B 16 45.892 21.605 29.269 1.00 78.84 C -ATOM 4433 CD GLU B 16 46.379 21.251 27.878 1.00 79.86 C -ATOM 4434 OE1 GLU B 16 47.434 21.779 27.465 1.00 81.16 O -ATOM 4435 OE2 GLU B 16 45.705 20.448 27.196 1.00 79.43 O -ATOM 0 H GLU B 16 44.159 25.110 29.803 1.00 77.89 H new -ATOM 0 HA GLU B 16 44.140 22.689 31.098 1.00 77.52 H new -ATOM 0 HB2 GLU B 16 44.689 23.272 28.628 1.00 77.94 H new -ATOM 0 HB3 GLU B 16 46.313 23.715 29.173 1.00 77.94 H new -ATOM 0 HG2 GLU B 16 46.694 21.406 29.995 1.00 78.84 H new -ATOM 0 HG3 GLU B 16 45.049 20.950 29.535 1.00 78.84 H new -ATOM 4436 N GLU B 17 46.791 24.430 31.929 1.00 74.64 N -ATOM 4437 CA GLU B 17 47.898 24.458 32.881 1.00 73.83 C -ATOM 4438 C GLU B 17 47.432 24.463 34.336 1.00 71.53 C -ATOM 4439 O GLU B 17 47.666 23.504 35.077 1.00 70.09 O -ATOM 4440 CB GLU B 17 48.792 25.672 32.618 1.00 75.31 C -ATOM 4441 CG GLU B 17 49.807 25.454 31.511 1.00 79.45 C -ATOM 4442 CD GLU B 17 50.497 26.739 31.081 1.00 82.27 C -ATOM 4443 OE1 GLU B 17 49.822 27.603 30.471 1.00 82.66 O -ATOM 4444 OE2 GLU B 17 51.711 26.883 31.354 1.00 83.42 O -ATOM 0 H GLU B 17 46.679 25.267 31.394 1.00 74.64 H new -ATOM 0 HA GLU B 17 48.469 23.531 32.728 1.00 73.83 H new -ATOM 0 HB2 GLU B 17 48.159 26.533 32.358 1.00 75.31 H new -ATOM 0 HB3 GLU B 17 49.324 25.932 33.545 1.00 75.31 H new -ATOM 0 HG2 GLU B 17 50.565 24.733 31.852 1.00 79.45 H new -ATOM 0 HG3 GLU B 17 49.304 25.005 30.642 1.00 79.45 H new -ATOM 4445 N ASN B 18 46.782 25.547 34.744 1.00 68.72 N -ATOM 4446 CA ASN B 18 46.292 25.650 36.105 1.00 65.62 C -ATOM 4447 C ASN B 18 45.488 24.414 36.451 1.00 65.72 C -ATOM 4448 O ASN B 18 45.552 23.919 37.578 1.00 64.46 O -ATOM 4449 CB ASN B 18 45.424 26.892 36.268 1.00 62.85 C -ATOM 4450 CG ASN B 18 46.236 28.157 36.283 1.00 60.23 C -ATOM 4451 OD1 ASN B 18 47.461 28.114 36.380 1.00 58.81 O -ATOM 4452 ND2 ASN B 18 45.562 29.296 36.204 1.00 59.86 N -ATOM 0 H ASN B 18 46.590 26.341 34.167 1.00 68.72 H new -ATOM 0 HA ASN B 18 47.152 25.731 36.786 1.00 65.62 H new -ATOM 0 HB2 ASN B 18 44.694 26.937 35.446 1.00 62.85 H new -ATOM 0 HB3 ASN B 18 44.851 26.816 37.204 1.00 62.85 H new -ATOM 0 HD21 ASN B 18 46.051 30.168 36.222 1.00 59.86 H new -ATOM 0 HD22 ASN B 18 44.565 29.283 36.126 1.00 59.86 H new -ATOM 4453 N PHE B 19 44.738 23.911 35.472 1.00 65.35 N -ATOM 4454 CA PHE B 19 43.918 22.725 35.685 1.00 64.53 C -ATOM 4455 C PHE B 19 44.788 21.542 36.075 1.00 64.74 C -ATOM 4456 O PHE B 19 44.537 20.887 37.093 1.00 65.89 O -ATOM 4457 CB PHE B 19 43.124 22.368 34.421 1.00 63.55 C -ATOM 4458 CG PHE B 19 42.317 21.104 34.555 1.00 61.50 C -ATOM 4459 CD1 PHE B 19 40.983 21.150 34.946 1.00 59.47 C -ATOM 4460 CD2 PHE B 19 42.910 19.861 34.330 1.00 60.18 C -ATOM 4461 CE1 PHE B 19 40.247 19.976 35.112 1.00 60.06 C -ATOM 4462 CE2 PHE B 19 42.187 18.684 34.492 1.00 60.32 C -ATOM 4463 CZ PHE B 19 40.849 18.739 34.885 1.00 60.76 C -ATOM 0 H PHE B 19 44.684 24.296 34.551 1.00 65.35 H new -ATOM 0 HA PHE B 19 43.213 22.950 36.499 1.00 64.53 H new -ATOM 0 HB2 PHE B 19 42.448 23.200 34.175 1.00 63.55 H new -ATOM 0 HB3 PHE B 19 43.822 22.260 33.578 1.00 63.55 H new -ATOM 0 HD1 PHE B 19 40.503 22.123 35.126 1.00 59.47 H new -ATOM 0 HD2 PHE B 19 43.964 19.811 34.020 1.00 60.18 H new -ATOM 0 HE1 PHE B 19 39.193 20.026 35.422 1.00 60.06 H new -ATOM 0 HE2 PHE B 19 42.669 17.712 34.311 1.00 60.32 H new -ATOM 0 HZ PHE B 19 40.272 17.811 35.015 1.00 60.76 H new -ATOM 4464 N LYS B 20 45.803 21.263 35.261 1.00 63.77 N -ATOM 4465 CA LYS B 20 46.698 20.142 35.538 1.00 63.94 C -ATOM 4466 C LYS B 20 47.413 20.305 36.878 1.00 61.92 C -ATOM 4467 O LYS B 20 47.619 19.327 37.595 1.00 62.00 O -ATOM 4468 CB LYS B 20 47.734 19.963 34.411 1.00 64.02 C -ATOM 4469 CG LYS B 20 47.140 19.588 33.059 1.00 67.52 C -ATOM 4470 CD LYS B 20 48.206 19.180 32.018 1.00 70.00 C -ATOM 4471 CE LYS B 20 48.846 17.820 32.340 1.00 70.87 C -ATOM 4472 NZ LYS B 20 49.595 17.232 31.185 1.00 70.23 N -ATOM 0 H LYS B 20 46.020 21.779 34.432 1.00 63.77 H new -ATOM 0 HA LYS B 20 46.070 19.240 35.590 1.00 63.94 H new -ATOM 0 HB2 LYS B 20 48.302 20.899 34.301 1.00 64.02 H new -ATOM 0 HB3 LYS B 20 48.451 19.185 34.710 1.00 64.02 H new -ATOM 0 HG2 LYS B 20 46.432 18.757 33.195 1.00 67.52 H new -ATOM 0 HG3 LYS B 20 46.564 20.441 32.670 1.00 67.52 H new -ATOM 0 HD2 LYS B 20 47.744 19.138 31.021 1.00 70.00 H new -ATOM 0 HD3 LYS B 20 48.990 19.951 31.978 1.00 70.00 H new -ATOM 0 HE2 LYS B 20 49.532 17.938 33.192 1.00 70.87 H new -ATOM 0 HE3 LYS B 20 48.060 17.118 32.655 1.00 70.87 H new -ATOM 0 HZ1 LYS B 20 49.496 16.237 31.195 1.00 70.23 H new -ATOM 0 HZ2 LYS B 20 49.227 17.595 30.329 1.00 70.23 H new -ATOM 0 HZ3 LYS B 20 50.563 17.471 31.259 1.00 70.23 H new -ATOM 4473 N ALA B 21 47.784 21.536 37.219 1.00 60.58 N -ATOM 4474 CA ALA B 21 48.483 21.803 38.476 1.00 57.98 C -ATOM 4475 C ALA B 21 47.579 21.564 39.687 1.00 57.07 C -ATOM 4476 O ALA B 21 47.973 20.901 40.647 1.00 56.82 O -ATOM 4477 CB ALA B 21 49.010 23.230 38.484 1.00 57.49 C -ATOM 0 H ALA B 21 47.617 22.346 36.657 1.00 60.58 H new -ATOM 0 HA ALA B 21 49.328 21.102 38.549 1.00 57.98 H new -ATOM 0 HB1 ALA B 21 49.534 23.423 39.432 1.00 57.49 H new -ATOM 0 HB2 ALA B 21 49.708 23.368 37.645 1.00 57.49 H new -ATOM 0 HB3 ALA B 21 48.170 23.932 38.381 1.00 57.49 H new -ATOM 4478 N LEU B 22 46.363 22.097 39.641 1.00 55.89 N -ATOM 4479 CA LEU B 22 45.431 21.916 40.742 1.00 54.74 C -ATOM 4480 C LEU B 22 45.084 20.442 40.956 1.00 54.94 C -ATOM 4481 O LEU B 22 45.070 19.967 42.087 1.00 55.46 O -ATOM 4482 CB LEU B 22 44.159 22.723 40.499 1.00 52.75 C -ATOM 4483 CG LEU B 22 44.324 24.244 40.506 1.00 53.26 C -ATOM 4484 CD1 LEU B 22 43.007 24.898 40.096 1.00 53.39 C -ATOM 4485 CD2 LEU B 22 44.738 24.715 41.903 1.00 54.21 C -ATOM 0 H LEU B 22 46.012 22.640 38.878 1.00 55.89 H new -ATOM 0 HA LEU B 22 45.924 22.281 41.655 1.00 54.74 H new -ATOM 0 HB2 LEU B 22 43.737 22.423 39.528 1.00 52.75 H new -ATOM 0 HB3 LEU B 22 43.422 22.450 41.268 1.00 52.75 H new -ATOM 0 HG LEU B 22 45.108 24.533 39.790 1.00 53.26 H new -ATOM 0 HD11 LEU B 22 43.123 25.992 40.100 1.00 53.39 H new -ATOM 0 HD12 LEU B 22 42.730 24.563 39.086 1.00 53.39 H new -ATOM 0 HD13 LEU B 22 42.218 24.611 40.806 1.00 53.39 H new -ATOM 0 HD21 LEU B 22 44.855 25.809 41.902 1.00 54.21 H new -ATOM 0 HD22 LEU B 22 43.964 24.430 42.631 1.00 54.21 H new -ATOM 0 HD23 LEU B 22 45.693 24.245 42.181 1.00 54.21 H new -ATOM 4486 N VAL B 23 44.812 19.711 39.883 1.00 53.94 N -ATOM 4487 CA VAL B 23 44.471 18.300 40.029 1.00 54.02 C -ATOM 4488 C VAL B 23 45.614 17.489 40.636 1.00 54.22 C -ATOM 4489 O VAL B 23 45.381 16.583 41.438 1.00 54.07 O -ATOM 4490 CB VAL B 23 44.070 17.672 38.672 1.00 54.30 C -ATOM 4491 CG1 VAL B 23 43.810 16.180 38.841 1.00 53.02 C -ATOM 4492 CG2 VAL B 23 42.826 18.370 38.126 1.00 54.75 C -ATOM 0 H VAL B 23 44.819 20.052 38.943 1.00 53.94 H new -ATOM 0 HA VAL B 23 43.613 18.264 40.716 1.00 54.02 H new -ATOM 0 HB VAL B 23 44.895 17.804 37.956 1.00 54.30 H new -ATOM 0 HG11 VAL B 23 43.526 15.745 37.872 1.00 53.02 H new -ATOM 0 HG12 VAL B 23 44.722 15.688 39.211 1.00 53.02 H new -ATOM 0 HG13 VAL B 23 42.994 16.029 39.563 1.00 53.02 H new -ATOM 0 HG21 VAL B 23 42.546 17.920 37.162 1.00 54.75 H new -ATOM 0 HG22 VAL B 23 41.997 18.254 38.839 1.00 54.75 H new -ATOM 0 HG23 VAL B 23 43.038 19.440 37.983 1.00 54.75 H new -ATOM 4493 N LEU B 24 46.845 17.819 40.255 1.00 53.96 N -ATOM 4494 CA LEU B 24 48.025 17.125 40.765 1.00 54.52 C -ATOM 4495 C LEU B 24 48.169 17.314 42.283 1.00 55.77 C -ATOM 4496 O LEU B 24 48.469 16.364 43.019 1.00 56.69 O -ATOM 4497 CB LEU B 24 49.287 17.648 40.061 1.00 52.04 C -ATOM 4498 CG LEU B 24 50.632 17.185 40.631 1.00 51.28 C -ATOM 4499 CD1 LEU B 24 50.752 15.678 40.524 1.00 52.32 C -ATOM 4500 CD2 LEU B 24 51.767 17.858 39.904 1.00 51.06 C -ATOM 0 H LEU B 24 47.048 18.551 39.605 1.00 53.96 H new -ATOM 0 HA LEU B 24 47.902 16.052 40.558 1.00 54.52 H new -ATOM 0 HB2 LEU B 24 49.240 17.348 39.004 1.00 52.04 H new -ATOM 0 HB3 LEU B 24 49.264 18.747 40.085 1.00 52.04 H new -ATOM 0 HG LEU B 24 50.684 17.467 41.693 1.00 51.28 H new -ATOM 0 HD11 LEU B 24 51.720 15.357 40.936 1.00 52.32 H new -ATOM 0 HD12 LEU B 24 49.937 15.204 41.091 1.00 52.32 H new -ATOM 0 HD13 LEU B 24 50.686 15.378 39.468 1.00 52.32 H new -ATOM 0 HD21 LEU B 24 52.725 17.517 40.323 1.00 51.06 H new -ATOM 0 HD22 LEU B 24 51.722 17.601 38.835 1.00 51.06 H new -ATOM 0 HD23 LEU B 24 51.683 18.948 40.022 1.00 51.06 H new -ATOM 4501 N ILE B 25 47.964 18.552 42.728 1.00 55.78 N -ATOM 4502 CA ILE B 25 48.058 18.923 44.136 1.00 55.58 C -ATOM 4503 C ILE B 25 46.995 18.207 44.943 1.00 57.27 C -ATOM 4504 O ILE B 25 47.249 17.769 46.068 1.00 58.65 O -ATOM 4505 CB ILE B 25 47.866 20.442 44.330 1.00 55.17 C -ATOM 4506 CG1 ILE B 25 49.013 21.204 43.655 1.00 54.07 C -ATOM 4507 CG2 ILE B 25 47.795 20.768 45.818 1.00 53.72 C -ATOM 4508 CD1 ILE B 25 48.789 22.709 43.516 1.00 52.59 C -ATOM 0 H ILE B 25 47.731 19.316 42.127 1.00 55.78 H new -ATOM 0 HA ILE B 25 49.061 18.633 44.481 1.00 55.58 H new -ATOM 0 HB ILE B 25 46.921 20.755 43.861 1.00 55.17 H new -ATOM 0 HG12 ILE B 25 49.935 21.037 44.232 1.00 54.07 H new -ATOM 0 HG13 ILE B 25 49.178 20.778 42.654 1.00 54.07 H new -ATOM 0 HG21 ILE B 25 47.658 21.851 45.950 1.00 53.72 H new -ATOM 0 HG22 ILE B 25 46.947 20.234 46.271 1.00 53.72 H new -ATOM 0 HG23 ILE B 25 48.729 20.454 46.308 1.00 53.72 H new -ATOM 0 HD11 ILE B 25 49.660 23.166 43.023 1.00 52.59 H new -ATOM 0 HD12 ILE B 25 47.889 22.892 42.911 1.00 52.59 H new -ATOM 0 HD13 ILE B 25 48.657 23.154 44.513 1.00 52.59 H new -ATOM 4509 N ALA B 26 45.803 18.093 44.368 1.00 57.24 N -ATOM 4510 CA ALA B 26 44.694 17.428 45.034 1.00 59.40 C -ATOM 4511 C ALA B 26 45.062 15.980 45.331 1.00 61.25 C -ATOM 4512 O ALA B 26 44.869 15.485 46.445 1.00 63.69 O -ATOM 4513 CB ALA B 26 43.458 17.478 44.160 1.00 56.65 C -ATOM 0 H ALA B 26 45.586 18.447 43.458 1.00 57.24 H new -ATOM 0 HA ALA B 26 44.482 17.947 45.981 1.00 59.40 H new -ATOM 0 HB1 ALA B 26 42.626 16.973 44.672 1.00 56.65 H new -ATOM 0 HB2 ALA B 26 43.187 18.526 43.967 1.00 56.65 H new -ATOM 0 HB3 ALA B 26 43.662 16.971 43.206 1.00 56.65 H new -ATOM 4514 N PHE B 27 45.605 15.307 44.327 1.00 62.03 N -ATOM 4515 CA PHE B 27 45.989 13.918 44.468 1.00 62.75 C -ATOM 4516 C PHE B 27 47.132 13.734 45.447 1.00 62.00 C -ATOM 4517 O PHE B 27 47.124 12.795 46.232 1.00 60.83 O -ATOM 4518 CB PHE B 27 46.366 13.347 43.096 1.00 65.81 C -ATOM 4519 CG PHE B 27 45.187 13.104 42.208 1.00 66.82 C -ATOM 4520 CD1 PHE B 27 44.256 14.110 41.977 1.00 67.56 C -ATOM 4521 CD2 PHE B 27 44.982 11.861 41.630 1.00 68.17 C -ATOM 4522 CE1 PHE B 27 43.139 13.879 41.190 1.00 67.17 C -ATOM 4523 CE2 PHE B 27 43.863 11.617 40.836 1.00 68.90 C -ATOM 4524 CZ PHE B 27 42.939 12.632 40.618 1.00 68.17 C -ATOM 0 H PHE B 27 45.785 15.697 43.424 1.00 62.03 H new -ATOM 0 HA PHE B 27 45.126 13.371 44.875 1.00 62.75 H new -ATOM 0 HB2 PHE B 27 47.056 14.042 42.595 1.00 65.81 H new -ATOM 0 HB3 PHE B 27 46.910 12.401 43.238 1.00 65.81 H new -ATOM 0 HD1 PHE B 27 44.408 15.103 42.425 1.00 67.56 H new -ATOM 0 HD2 PHE B 27 45.712 11.056 41.800 1.00 68.17 H new -ATOM 0 HE1 PHE B 27 42.411 14.685 41.019 1.00 67.17 H new -ATOM 0 HE2 PHE B 27 43.712 10.626 40.384 1.00 68.90 H new -ATOM 0 HZ PHE B 27 42.052 12.447 39.994 1.00 68.17 H new -ATOM 4525 N ALA B 28 48.117 14.626 45.406 1.00 62.15 N -ATOM 4526 CA ALA B 28 49.257 14.517 46.310 1.00 62.03 C -ATOM 4527 C ALA B 28 48.838 14.766 47.759 1.00 63.51 C -ATOM 4528 O ALA B 28 49.547 14.384 48.689 1.00 63.08 O -ATOM 4529 CB ALA B 28 50.338 15.498 45.911 1.00 60.91 C -ATOM 0 H ALA B 28 48.149 15.405 44.780 1.00 62.15 H new -ATOM 0 HA ALA B 28 49.651 13.493 46.235 1.00 62.03 H new -ATOM 0 HB1 ALA B 28 51.190 15.405 46.600 1.00 60.91 H new -ATOM 0 HB2 ALA B 28 50.671 15.281 44.885 1.00 60.91 H new -ATOM 0 HB3 ALA B 28 49.940 16.522 45.957 1.00 60.91 H new -ATOM 4530 N GLN B 29 47.685 15.402 47.950 1.00 63.67 N -ATOM 4531 CA GLN B 29 47.208 15.687 49.298 1.00 64.38 C -ATOM 4532 C GLN B 29 46.324 14.565 49.838 1.00 65.61 C -ATOM 4533 O GLN B 29 46.213 14.391 51.055 1.00 65.71 O -ATOM 4534 CB GLN B 29 46.466 17.034 49.333 1.00 61.37 C -ATOM 4535 CG GLN B 29 47.351 18.208 48.924 1.00 57.95 C -ATOM 4536 CD GLN B 29 46.724 19.567 49.190 1.00 56.38 C -ATOM 4537 OE1 GLN B 29 45.517 19.758 49.010 1.00 55.76 O -ATOM 4538 NE2 GLN B 29 47.552 20.526 49.604 1.00 52.30 N -ATOM 0 H GLN B 29 47.085 15.719 47.215 1.00 63.67 H new -ATOM 0 HA GLN B 29 48.088 15.752 49.955 1.00 64.38 H new -ATOM 0 HB2 GLN B 29 45.596 16.986 48.662 1.00 61.37 H new -ATOM 0 HB3 GLN B 29 46.080 17.208 50.348 1.00 61.37 H new -ATOM 0 HG2 GLN B 29 48.306 18.142 49.466 1.00 57.95 H new -ATOM 0 HG3 GLN B 29 47.583 18.125 47.852 1.00 57.95 H new -ATOM 0 HE21 GLN B 29 47.202 21.446 49.782 1.00 52.30 H new -ATOM 0 HE22 GLN B 29 48.523 20.326 49.736 1.00 52.30 H new -ATOM 4539 N TYR B 30 45.704 13.807 48.934 1.00 65.72 N -ATOM 4540 CA TYR B 30 44.849 12.693 49.324 1.00 65.98 C -ATOM 4541 C TYR B 30 45.645 11.411 49.548 1.00 65.86 C -ATOM 4542 O TYR B 30 45.296 10.606 50.408 1.00 67.06 O -ATOM 4543 CB TYR B 30 43.771 12.440 48.271 1.00 66.98 C -ATOM 4544 CG TYR B 30 42.546 13.305 48.426 1.00 69.59 C -ATOM 4545 CD1 TYR B 30 42.345 14.059 49.574 1.00 71.28 C -ATOM 4546 CD2 TYR B 30 41.562 13.335 47.442 1.00 71.52 C -ATOM 4547 CE1 TYR B 30 41.194 14.824 49.745 1.00 73.02 C -ATOM 4548 CE2 TYR B 30 40.401 14.099 47.603 1.00 72.73 C -ATOM 4549 CZ TYR B 30 40.226 14.841 48.758 1.00 73.16 C -ATOM 4550 OH TYR B 30 39.093 15.611 48.931 1.00 74.48 O -ATOM 0 H TYR B 30 45.778 13.944 47.946 1.00 65.72 H new -ATOM 0 HA TYR B 30 44.376 12.977 50.275 1.00 65.98 H new -ATOM 0 HB2 TYR B 30 44.202 12.608 47.273 1.00 66.98 H new -ATOM 0 HB3 TYR B 30 43.469 11.383 48.317 1.00 66.98 H new -ATOM 0 HD1 TYR B 30 43.110 14.052 50.364 1.00 71.28 H new -ATOM 0 HD2 TYR B 30 41.700 12.748 46.522 1.00 71.52 H new -ATOM 0 HE1 TYR B 30 41.055 15.413 50.663 1.00 73.02 H new -ATOM 0 HE2 TYR B 30 39.632 14.110 46.816 1.00 72.73 H new -ATOM 0 HH TYR B 30 38.499 15.514 48.133 1.00 74.48 H new -ATOM 4551 N LEU B 31 46.704 11.217 48.766 1.00 64.73 N -ATOM 4552 CA LEU B 31 47.550 10.034 48.896 1.00 62.50 C -ATOM 4553 C LEU B 31 48.998 10.500 48.969 1.00 61.31 C -ATOM 4554 O LEU B 31 49.749 10.401 48.004 1.00 59.68 O -ATOM 4555 CB LEU B 31 47.351 9.099 47.703 1.00 64.25 C -ATOM 0 H LEU B 31 46.991 11.852 48.049 1.00 64.73 H new -ATOM 0 HA LEU B 31 47.283 9.476 49.805 1.00 62.50 H new -ATOM 4556 N GLN B 32 49.370 10.999 50.143 1.00 60.36 N -ATOM 4557 CA GLN B 32 50.700 11.532 50.418 1.00 59.66 C -ATOM 4558 C GLN B 32 51.862 10.554 50.315 1.00 60.55 C -ATOM 4559 O GLN B 32 53.001 10.968 50.083 1.00 59.25 O -ATOM 4560 CB GLN B 32 50.706 12.156 51.815 1.00 56.93 C -ATOM 4561 CG GLN B 32 49.798 13.362 51.956 1.00 53.65 C -ATOM 4562 CD GLN B 32 49.493 13.694 53.405 1.00 52.29 C -ATOM 4563 OE1 GLN B 32 48.519 13.198 53.983 1.00 49.22 O -ATOM 4564 NE2 GLN B 32 50.331 14.527 54.004 1.00 48.29 N -ATOM 0 H GLN B 32 48.755 11.044 50.930 1.00 60.36 H new -ATOM 0 HA GLN B 32 50.876 12.264 49.616 1.00 59.66 H new -ATOM 0 HB2 GLN B 32 50.402 11.393 52.547 1.00 56.93 H new -ATOM 0 HB3 GLN B 32 51.734 12.453 52.068 1.00 56.93 H new -ATOM 0 HG2 GLN B 32 50.271 14.231 51.476 1.00 53.65 H new -ATOM 0 HG3 GLN B 32 48.856 13.172 51.421 1.00 53.65 H new -ATOM 0 HE21 GLN B 32 50.188 14.778 54.961 1.00 48.29 H new -ATOM 0 HE22 GLN B 32 51.107 14.905 53.499 1.00 48.29 H new -ATOM 4565 N GLN B 33 51.581 9.265 50.484 1.00 63.05 N -ATOM 4566 CA GLN B 33 52.639 8.257 50.445 1.00 66.56 C -ATOM 4567 C GLN B 33 52.962 7.649 49.076 1.00 67.63 C -ATOM 4568 O GLN B 33 54.016 7.031 48.917 1.00 68.76 O -ATOM 4569 CB GLN B 33 52.322 7.132 51.440 1.00 66.53 C -ATOM 0 H GLN B 33 50.662 8.903 50.644 1.00 63.05 H new -ATOM 0 HA GLN B 33 53.547 8.813 50.721 1.00 66.56 H new -ATOM 4570 N CYS B 34 52.073 7.822 48.097 1.00 68.07 N -ATOM 4571 CA CYS B 34 52.294 7.274 46.757 1.00 69.17 C -ATOM 4572 C CYS B 34 53.396 7.997 45.977 1.00 70.07 C -ATOM 4573 O CYS B 34 53.749 9.133 46.294 1.00 70.32 O -ATOM 4574 CB CYS B 34 50.989 7.289 45.957 1.00 69.13 C -ATOM 4575 SG CYS B 34 49.807 6.023 46.486 1.00 72.16 S -ATOM 0 H CYS B 34 51.215 8.324 48.203 1.00 68.07 H new -ATOM 0 HA CYS B 34 52.637 6.239 46.898 1.00 69.17 H new -ATOM 0 HB2 CYS B 34 50.521 8.280 46.052 1.00 69.13 H new -ATOM 0 HB3 CYS B 34 51.219 7.143 44.891 1.00 69.13 H new -ATOM 0 HG CYS B 34 48.731 6.105 45.762 1.00 72.16 H new -ATOM 4576 N PRO B 35 53.963 7.334 44.948 1.00 70.73 N -ATOM 4577 CA PRO B 35 55.034 7.882 44.106 1.00 70.09 C -ATOM 4578 C PRO B 35 54.586 8.976 43.145 1.00 70.72 C -ATOM 4579 O PRO B 35 53.418 9.038 42.752 1.00 70.50 O -ATOM 4580 CB PRO B 35 55.545 6.656 43.350 1.00 69.84 C -ATOM 4581 CG PRO B 35 55.172 5.512 44.232 1.00 70.70 C -ATOM 4582 CD PRO B 35 53.790 5.899 44.667 1.00 71.22 C -ATOM 0 HA PRO B 35 55.796 8.388 44.717 1.00 70.09 H new -ATOM 0 HB2 PRO B 35 55.078 6.570 42.358 1.00 69.84 H new -ATOM 0 HB3 PRO B 35 56.632 6.705 43.190 1.00 69.84 H new -ATOM 0 HG2 PRO B 35 55.181 4.554 43.692 1.00 70.70 H new -ATOM 0 HG3 PRO B 35 55.859 5.407 45.085 1.00 70.70 H new -ATOM 0 HD2 PRO B 35 53.042 5.718 43.881 1.00 71.22 H new -ATOM 0 HD3 PRO B 35 53.464 5.339 45.556 1.00 71.22 H new -ATOM 4583 N PHE B 36 55.538 9.821 42.763 1.00 71.03 N -ATOM 4584 CA PHE B 36 55.305 10.924 41.838 1.00 71.79 C -ATOM 4585 C PHE B 36 54.897 10.402 40.457 1.00 72.64 C -ATOM 4586 O PHE B 36 53.973 10.926 39.827 1.00 72.08 O -ATOM 4587 CB PHE B 36 56.581 11.762 41.739 1.00 72.53 C -ATOM 4588 CG PHE B 36 56.560 12.785 40.648 1.00 74.28 C -ATOM 4589 CD1 PHE B 36 55.608 13.792 40.634 1.00 74.66 C -ATOM 4590 CD2 PHE B 36 57.520 12.758 39.641 1.00 75.06 C -ATOM 4591 CE1 PHE B 36 55.612 14.763 39.629 1.00 76.13 C -ATOM 4592 CE2 PHE B 36 57.532 13.722 38.634 1.00 75.38 C -ATOM 4593 CZ PHE B 36 56.577 14.726 38.628 1.00 75.58 C -ATOM 0 H PHE B 36 56.483 9.760 43.084 1.00 71.03 H new -ATOM 0 HA PHE B 36 54.480 11.547 42.214 1.00 71.79 H new -ATOM 0 HB2 PHE B 36 56.747 12.271 42.700 1.00 72.53 H new -ATOM 0 HB3 PHE B 36 57.436 11.089 41.579 1.00 72.53 H new -ATOM 0 HD1 PHE B 36 54.841 13.827 41.422 1.00 74.66 H new -ATOM 0 HD2 PHE B 36 58.281 11.964 39.640 1.00 75.06 H new -ATOM 0 HE1 PHE B 36 54.851 15.557 39.630 1.00 76.13 H new -ATOM 0 HE2 PHE B 36 58.298 13.686 37.846 1.00 75.38 H new -ATOM 0 HZ PHE B 36 56.582 15.489 37.836 1.00 75.58 H new -ATOM 4594 N GLU B 37 55.586 9.361 39.995 1.00 73.28 N -ATOM 4595 CA GLU B 37 55.295 8.760 38.697 1.00 74.01 C -ATOM 4596 C GLU B 37 53.829 8.327 38.624 1.00 74.34 C -ATOM 4597 O GLU B 37 53.108 8.661 37.675 1.00 74.40 O -ATOM 4598 CB GLU B 37 56.211 7.555 38.464 1.00 74.12 C -ATOM 0 H GLU B 37 56.336 8.925 40.492 1.00 73.28 H new -ATOM 0 HA GLU B 37 55.478 9.509 37.912 1.00 74.01 H new -ATOM 4599 N ASP B 38 53.393 7.595 39.644 1.00 73.93 N -ATOM 4600 CA ASP B 38 52.025 7.108 39.719 1.00 74.64 C -ATOM 4601 C ASP B 38 50.984 8.235 39.719 1.00 74.27 C -ATOM 4602 O ASP B 38 49.892 8.093 39.167 1.00 72.19 O -ATOM 4603 CB ASP B 38 51.861 6.257 40.978 1.00 76.35 C -ATOM 4604 CG ASP B 38 51.379 4.852 40.674 1.00 78.62 C -ATOM 4605 OD1 ASP B 38 51.162 4.077 41.634 1.00 78.77 O -ATOM 4606 OD2 ASP B 38 51.218 4.523 39.476 1.00 79.84 O -ATOM 0 H ASP B 38 53.965 7.331 40.421 1.00 73.93 H new -ATOM 0 HA ASP B 38 51.844 6.508 38.815 1.00 74.64 H new -ATOM 0 HB2 ASP B 38 52.824 6.204 41.508 1.00 76.35 H new -ATOM 0 HB3 ASP B 38 51.147 6.747 41.657 1.00 76.35 H new -ATOM 4607 N HIS B 39 51.328 9.357 40.340 1.00 74.40 N -ATOM 4608 CA HIS B 39 50.410 10.484 40.418 1.00 73.99 C -ATOM 4609 C HIS B 39 50.238 11.177 39.073 1.00 74.13 C -ATOM 4610 O HIS B 39 49.115 11.329 38.585 1.00 72.90 O -ATOM 4611 CB HIS B 39 50.902 11.488 41.466 1.00 74.51 C -ATOM 0 H HIS B 39 52.211 9.506 40.784 1.00 74.40 H new -ATOM 0 HA HIS B 39 49.427 10.090 40.715 1.00 73.99 H new -ATOM 4612 N VAL B 40 51.350 11.597 38.475 1.00 74.58 N -ATOM 4613 CA VAL B 40 51.298 12.282 37.184 1.00 75.33 C -ATOM 4614 C VAL B 40 50.519 11.430 36.182 1.00 74.96 C -ATOM 4615 O VAL B 40 49.756 11.955 35.362 1.00 74.66 O -ATOM 4616 CB VAL B 40 52.717 12.555 36.616 1.00 75.74 C -ATOM 4617 CG1 VAL B 40 52.636 13.564 35.476 1.00 76.32 C -ATOM 4618 CG2 VAL B 40 53.627 13.073 37.708 1.00 75.90 C -ATOM 0 H VAL B 40 52.270 11.480 38.850 1.00 74.58 H new -ATOM 0 HA VAL B 40 50.798 13.249 37.342 1.00 75.33 H new -ATOM 0 HB VAL B 40 53.133 11.613 36.229 1.00 75.74 H new -ATOM 0 HG11 VAL B 40 53.645 13.752 35.079 1.00 76.32 H new -ATOM 0 HG12 VAL B 40 51.997 13.163 34.676 1.00 76.32 H new -ATOM 0 HG13 VAL B 40 52.208 14.506 35.849 1.00 76.32 H new -ATOM 0 HG21 VAL B 40 54.628 13.262 37.293 1.00 75.90 H new -ATOM 0 HG22 VAL B 40 53.216 14.009 38.115 1.00 75.90 H new -ATOM 0 HG23 VAL B 40 53.699 12.325 38.511 1.00 75.90 H new -ATOM 4619 N LYS B 41 50.707 10.115 36.255 1.00 74.02 N -ATOM 4620 CA LYS B 41 50.002 9.218 35.356 1.00 73.80 C -ATOM 4621 C LYS B 41 48.499 9.454 35.496 1.00 72.82 C -ATOM 4622 O LYS B 41 47.796 9.661 34.502 1.00 72.68 O -ATOM 4623 CB LYS B 41 50.341 7.755 35.669 1.00 74.97 C -ATOM 4624 CG LYS B 41 49.653 6.779 34.731 1.00 77.14 C -ATOM 4625 CD LYS B 41 49.984 5.326 35.025 1.00 79.18 C -ATOM 4626 CE LYS B 41 49.155 4.421 34.114 1.00 81.08 C -ATOM 4627 NZ LYS B 41 49.414 2.964 34.295 1.00 83.33 N -ATOM 0 H LYS B 41 51.320 9.665 36.905 1.00 74.02 H new -ATOM 0 HA LYS B 41 50.316 9.423 34.322 1.00 73.80 H new -ATOM 0 HB2 LYS B 41 51.430 7.614 35.604 1.00 74.97 H new -ATOM 0 HB3 LYS B 41 50.049 7.529 36.705 1.00 74.97 H new -ATOM 0 HG2 LYS B 41 48.564 6.921 34.800 1.00 77.14 H new -ATOM 0 HG3 LYS B 41 49.942 7.011 33.695 1.00 77.14 H new -ATOM 0 HD2 LYS B 41 51.057 5.143 34.865 1.00 79.18 H new -ATOM 0 HD3 LYS B 41 49.773 5.096 36.080 1.00 79.18 H new -ATOM 0 HE2 LYS B 41 48.088 4.617 34.295 1.00 81.08 H new -ATOM 0 HE3 LYS B 41 49.358 4.690 33.067 1.00 81.08 H new -ATOM 0 HZ1 LYS B 41 48.837 2.442 33.667 1.00 83.33 H new -ATOM 0 HZ2 LYS B 41 50.376 2.770 34.103 1.00 83.33 H new -ATOM 0 HZ3 LYS B 41 49.203 2.702 35.237 1.00 83.33 H new -ATOM 4628 N LEU B 42 48.012 9.446 36.736 1.00 71.60 N -ATOM 4629 CA LEU B 42 46.590 9.659 36.990 1.00 69.68 C -ATOM 4630 C LEU B 42 46.116 11.049 36.583 1.00 69.07 C -ATOM 4631 O LEU B 42 44.998 11.214 36.107 1.00 68.26 O -ATOM 4632 CB LEU B 42 46.268 9.407 38.465 1.00 67.30 C -ATOM 4633 CG LEU B 42 46.413 7.943 38.879 1.00 66.29 C -ATOM 4634 CD1 LEU B 42 45.931 7.757 40.307 1.00 64.28 C -ATOM 4635 CD2 LEU B 42 45.611 7.068 37.920 1.00 63.92 C -ATOM 0 H LEU B 42 48.565 9.299 37.556 1.00 71.60 H new -ATOM 0 HA LEU B 42 46.047 8.937 36.363 1.00 69.68 H new -ATOM 0 HB2 LEU B 42 46.933 10.023 39.088 1.00 67.30 H new -ATOM 0 HB3 LEU B 42 45.239 9.737 38.669 1.00 67.30 H new -ATOM 0 HG LEU B 42 47.471 7.647 38.833 1.00 66.29 H new -ATOM 0 HD11 LEU B 42 46.039 6.701 40.596 1.00 64.28 H new -ATOM 0 HD12 LEU B 42 46.531 8.385 40.982 1.00 64.28 H new -ATOM 0 HD13 LEU B 42 44.873 8.050 40.379 1.00 64.28 H new -ATOM 0 HD21 LEU B 42 45.712 6.013 38.214 1.00 63.92 H new -ATOM 0 HD22 LEU B 42 44.551 7.358 37.957 1.00 63.92 H new -ATOM 0 HD23 LEU B 42 45.991 7.201 36.896 1.00 63.92 H new -ATOM 4636 N VAL B 43 46.970 12.047 36.765 1.00 69.96 N -ATOM 4637 CA VAL B 43 46.611 13.412 36.410 1.00 71.07 C -ATOM 4638 C VAL B 43 46.342 13.528 34.907 1.00 72.36 C -ATOM 4639 O VAL B 43 45.272 13.971 34.491 1.00 71.68 O -ATOM 4640 CB VAL B 43 47.735 14.401 36.806 1.00 71.03 C -ATOM 4641 CG1 VAL B 43 47.298 15.828 36.525 1.00 70.30 C -ATOM 4642 CG2 VAL B 43 48.082 14.233 38.278 1.00 70.14 C -ATOM 0 H VAL B 43 47.889 11.941 37.145 1.00 69.96 H new -ATOM 0 HA VAL B 43 45.696 13.669 36.964 1.00 71.07 H new -ATOM 0 HB VAL B 43 48.631 14.184 36.206 1.00 71.03 H new -ATOM 0 HG11 VAL B 43 48.103 16.521 36.810 1.00 70.30 H new -ATOM 0 HG12 VAL B 43 47.080 15.941 35.453 1.00 70.30 H new -ATOM 0 HG13 VAL B 43 46.394 16.057 37.109 1.00 70.30 H new -ATOM 0 HG21 VAL B 43 48.881 14.939 38.550 1.00 70.14 H new -ATOM 0 HG22 VAL B 43 47.191 14.434 38.891 1.00 70.14 H new -ATOM 0 HG23 VAL B 43 48.426 13.204 38.459 1.00 70.14 H new -ATOM 4643 N ASN B 44 47.310 13.119 34.093 1.00 74.02 N -ATOM 4644 CA ASN B 44 47.151 13.188 32.647 1.00 74.80 C -ATOM 4645 C ASN B 44 45.918 12.434 32.148 1.00 75.37 C -ATOM 4646 O ASN B 44 45.177 12.955 31.314 1.00 76.16 O -ATOM 4647 CB ASN B 44 48.410 12.672 31.953 1.00 74.88 C -ATOM 4648 CG ASN B 44 49.573 13.631 32.088 1.00 74.39 C -ATOM 4649 OD1 ASN B 44 49.432 14.834 31.843 1.00 72.31 O -ATOM 4650 ND2 ASN B 44 50.731 13.106 32.470 1.00 73.97 N -ATOM 0 H ASN B 44 48.186 12.748 34.401 1.00 74.02 H new -ATOM 0 HA ASN B 44 46.998 14.247 32.391 1.00 74.80 H new -ATOM 0 HB2 ASN B 44 48.689 11.698 32.381 1.00 74.88 H new -ATOM 0 HB3 ASN B 44 48.196 12.506 30.887 1.00 74.88 H new -ATOM 0 HD21 ASN B 44 51.536 13.691 32.570 1.00 73.97 H new -ATOM 0 HD22 ASN B 44 50.798 12.126 32.658 1.00 73.97 H new -ATOM 4651 N GLU B 45 45.694 11.218 32.644 1.00 74.84 N -ATOM 4652 CA GLU B 45 44.515 10.454 32.243 1.00 75.40 C -ATOM 4653 C GLU B 45 43.258 11.271 32.542 1.00 76.27 C -ATOM 4654 O GLU B 45 42.281 11.244 31.786 1.00 76.72 O -ATOM 4655 CB GLU B 45 44.443 9.132 33.001 1.00 75.61 C -ATOM 4656 CG GLU B 45 45.288 8.025 32.413 1.00 78.03 C -ATOM 4657 CD GLU B 45 45.325 6.795 33.305 1.00 79.94 C -ATOM 4658 OE1 GLU B 45 44.249 6.376 33.788 1.00 80.91 O -ATOM 4659 OE2 GLU B 45 46.429 6.244 33.521 1.00 81.28 O -ATOM 0 H GLU B 45 46.291 10.756 33.300 1.00 74.84 H new -ATOM 0 HA GLU B 45 44.585 10.241 31.166 1.00 75.40 H new -ATOM 0 HB2 GLU B 45 44.758 9.303 34.041 1.00 75.61 H new -ATOM 0 HB3 GLU B 45 43.395 8.799 33.032 1.00 75.61 H new -ATOM 0 HG2 GLU B 45 44.890 7.748 31.426 1.00 78.03 H new -ATOM 0 HG3 GLU B 45 46.313 8.393 32.256 1.00 78.03 H new -ATOM 4660 N VAL B 46 43.286 11.993 33.658 1.00 76.13 N -ATOM 4661 CA VAL B 46 42.164 12.829 34.051 1.00 76.36 C -ATOM 4662 C VAL B 46 42.011 13.960 33.033 1.00 76.60 C -ATOM 4663 O VAL B 46 40.906 14.265 32.590 1.00 76.69 O -ATOM 4664 CB VAL B 46 42.382 13.444 35.468 1.00 75.26 C -ATOM 4665 CG1 VAL B 46 41.293 14.462 35.774 1.00 74.24 C -ATOM 4666 CG2 VAL B 46 42.382 12.351 36.518 1.00 74.69 C -ATOM 0 H VAL B 46 44.059 12.013 34.292 1.00 76.13 H new -ATOM 0 HA VAL B 46 41.258 12.206 34.082 1.00 76.36 H new -ATOM 0 HB VAL B 46 43.357 13.953 35.484 1.00 75.26 H new -ATOM 0 HG11 VAL B 46 41.459 14.887 36.775 1.00 74.24 H new -ATOM 0 HG12 VAL B 46 41.322 15.267 35.025 1.00 74.24 H new -ATOM 0 HG13 VAL B 46 40.310 13.969 35.744 1.00 74.24 H new -ATOM 0 HG21 VAL B 46 42.536 12.797 37.512 1.00 74.69 H new -ATOM 0 HG22 VAL B 46 41.417 11.824 36.499 1.00 74.69 H new -ATOM 0 HG23 VAL B 46 43.193 11.638 36.306 1.00 74.69 H new -ATOM 4667 N THR B 47 43.128 14.574 32.661 1.00 77.14 N -ATOM 4668 CA THR B 47 43.107 15.675 31.708 1.00 78.52 C -ATOM 4669 C THR B 47 42.634 15.191 30.336 1.00 79.04 C -ATOM 4670 O THR B 47 41.821 15.845 29.677 1.00 78.65 O -ATOM 4671 CB THR B 47 44.505 16.304 31.577 1.00 78.78 C -ATOM 4672 OG1 THR B 47 45.101 16.414 32.876 1.00 78.23 O -ATOM 4673 CG2 THR B 47 44.404 17.693 30.960 1.00 78.79 C -ATOM 0 H THR B 47 44.038 14.333 32.997 1.00 77.14 H new -ATOM 0 HA THR B 47 42.405 16.434 32.083 1.00 78.52 H new -ATOM 0 HB THR B 47 45.122 15.664 30.930 1.00 78.78 H new -ATOM 0 HG1 THR B 47 46.071 16.180 32.819 1.00 78.23 H new -ATOM 0 HG21 THR B 47 45.410 18.130 30.873 1.00 78.79 H new -ATOM 0 HG22 THR B 47 43.949 17.619 29.961 1.00 78.79 H new -ATOM 0 HG23 THR B 47 43.780 18.335 31.600 1.00 78.79 H new -ATOM 4674 N GLU B 48 43.146 14.034 29.922 1.00 79.49 N -ATOM 4675 CA GLU B 48 42.786 13.431 28.641 1.00 79.64 C -ATOM 4676 C GLU B 48 41.310 13.073 28.654 1.00 79.98 C -ATOM 4677 O GLU B 48 40.726 12.756 27.619 1.00 81.36 O -ATOM 4678 CB GLU B 48 43.606 12.159 28.398 1.00 79.28 C -ATOM 4679 CG GLU B 48 43.409 11.536 27.023 1.00 78.08 C -ATOM 4680 CD GLU B 48 44.061 10.170 26.899 1.00 76.95 C -ATOM 4681 OE1 GLU B 48 43.503 9.190 27.431 1.00 75.57 O -ATOM 4682 OE2 GLU B 48 45.139 10.075 26.274 1.00 76.68 O -ATOM 0 H GLU B 48 43.806 13.501 30.452 1.00 79.49 H new -ATOM 0 HA GLU B 48 42.996 14.152 27.838 1.00 79.64 H new -ATOM 0 HB2 GLU B 48 44.672 12.394 28.531 1.00 79.28 H new -ATOM 0 HB3 GLU B 48 43.342 11.416 29.165 1.00 79.28 H new -ATOM 0 HG2 GLU B 48 42.332 11.444 26.818 1.00 78.08 H new -ATOM 0 HG3 GLU B 48 43.826 12.207 26.258 1.00 78.08 H new -ATOM 4683 N PHE B 49 40.714 13.104 29.838 1.00 79.84 N -ATOM 4684 CA PHE B 49 39.302 12.795 29.987 1.00 79.94 C -ATOM 4685 C PHE B 49 38.549 14.115 30.070 1.00 81.02 C -ATOM 4686 O PHE B 49 37.362 14.197 29.759 1.00 80.65 O -ATOM 4687 CB PHE B 49 39.068 11.993 31.269 1.00 78.32 C -ATOM 4688 CG PHE B 49 37.629 11.625 31.499 1.00 77.54 C -ATOM 4689 CD1 PHE B 49 37.118 10.431 31.011 1.00 76.46 C -ATOM 4690 CD2 PHE B 49 36.774 12.492 32.180 1.00 76.82 C -ATOM 4691 CE1 PHE B 49 35.775 10.102 31.197 1.00 76.63 C -ATOM 4692 CE2 PHE B 49 35.433 12.172 32.368 1.00 75.98 C -ATOM 4693 CZ PHE B 49 34.932 10.975 31.876 1.00 75.90 C -ATOM 0 H PHE B 49 41.179 13.336 30.692 1.00 79.84 H new -ATOM 0 HA PHE B 49 38.952 12.195 29.134 1.00 79.94 H new -ATOM 0 HB2 PHE B 49 39.670 11.073 31.230 1.00 78.32 H new -ATOM 0 HB3 PHE B 49 39.429 12.578 32.128 1.00 78.32 H new -ATOM 0 HD1 PHE B 49 37.779 9.736 30.472 1.00 76.46 H new -ATOM 0 HD2 PHE B 49 37.165 13.442 32.574 1.00 76.82 H new -ATOM 0 HE1 PHE B 49 35.383 9.151 30.806 1.00 76.63 H new -ATOM 0 HE2 PHE B 49 34.771 12.867 32.906 1.00 75.98 H new -ATOM 0 HZ PHE B 49 33.873 10.718 32.022 1.00 75.90 H new -ATOM 4694 N ALA B 50 39.262 15.150 30.494 1.00 82.95 N -ATOM 4695 CA ALA B 50 38.682 16.472 30.643 1.00 85.21 C -ATOM 4696 C ALA B 50 38.331 17.053 29.289 1.00 86.17 C -ATOM 4697 O ALA B 50 37.258 17.623 29.110 1.00 86.22 O -ATOM 4698 CB ALA B 50 39.659 17.386 31.367 1.00 85.36 C -ATOM 0 H ALA B 50 40.231 15.096 30.737 1.00 82.95 H new -ATOM 0 HA ALA B 50 37.759 16.388 31.236 1.00 85.21 H new -ATOM 0 HB1 ALA B 50 39.214 18.386 31.477 1.00 85.36 H new -ATOM 0 HB2 ALA B 50 39.880 16.972 32.362 1.00 85.36 H new -ATOM 0 HB3 ALA B 50 40.590 17.462 30.786 1.00 85.36 H new -ATOM 4699 N LYS B 51 39.246 16.893 28.340 1.00 88.30 N -ATOM 4700 CA LYS B 51 39.064 17.408 26.990 1.00 90.23 C -ATOM 4701 C LYS B 51 37.881 16.767 26.264 1.00 91.93 C -ATOM 4702 O LYS B 51 37.058 17.468 25.665 1.00 91.44 O -ATOM 4703 CB LYS B 51 40.347 17.195 26.192 1.00 89.96 C -ATOM 4704 CG LYS B 51 41.548 17.921 26.777 1.00 89.66 C -ATOM 4705 CD LYS B 51 42.846 17.411 26.173 1.00 88.86 C -ATOM 4706 CE LYS B 51 44.046 18.140 26.745 1.00 87.88 C -ATOM 4707 NZ LYS B 51 45.331 17.520 26.313 1.00 86.99 N -ATOM 0 H LYS B 51 40.113 16.415 28.481 1.00 88.30 H new -ATOM 0 HA LYS B 51 38.838 18.481 27.073 1.00 90.23 H new -ATOM 0 HB2 LYS B 51 40.566 16.118 26.144 1.00 89.96 H new -ATOM 0 HB3 LYS B 51 40.189 17.537 25.159 1.00 89.96 H new -ATOM 0 HG2 LYS B 51 41.453 19.001 26.592 1.00 89.66 H new -ATOM 0 HG3 LYS B 51 41.568 17.782 27.868 1.00 89.66 H new -ATOM 0 HD2 LYS B 51 42.944 16.332 26.366 1.00 88.86 H new -ATOM 0 HD3 LYS B 51 42.821 17.542 25.081 1.00 88.86 H new -ATOM 0 HE2 LYS B 51 44.022 19.192 26.426 1.00 87.88 H new -ATOM 0 HE3 LYS B 51 43.988 18.135 27.843 1.00 87.88 H new -ATOM 0 HZ1 LYS B 51 46.096 18.027 26.709 1.00 86.99 H new -ATOM 0 HZ2 LYS B 51 45.364 16.570 26.624 1.00 86.99 H new -ATOM 0 HZ3 LYS B 51 45.395 17.546 25.315 1.00 86.99 H new -ATOM 4708 N THR B 52 37.794 15.441 26.326 1.00 93.76 N -ATOM 4709 CA THR B 52 36.708 14.717 25.671 1.00 96.58 C -ATOM 4710 C THR B 52 35.348 15.079 26.269 1.00 98.13 C -ATOM 4711 O THR B 52 34.323 14.521 25.878 1.00 98.64 O -ATOM 4712 CB THR B 52 36.889 13.189 25.794 1.00 97.40 C -ATOM 4713 OG1 THR B 52 36.454 12.757 27.089 1.00 99.13 O -ATOM 4714 CG2 THR B 52 38.354 12.803 25.607 1.00 97.89 C -ATOM 0 H THR B 52 38.447 14.859 26.811 1.00 93.76 H new -ATOM 0 HA THR B 52 36.741 15.013 24.612 1.00 96.58 H new -ATOM 0 HB THR B 52 36.288 12.703 25.011 1.00 97.40 H new -ATOM 0 HG1 THR B 52 36.857 13.345 27.790 1.00 99.13 H new -ATOM 0 HG21 THR B 52 38.461 11.712 25.698 1.00 97.89 H new -ATOM 0 HG22 THR B 52 38.693 13.122 24.611 1.00 97.89 H new -ATOM 0 HG23 THR B 52 38.965 13.296 26.377 1.00 97.89 H new -ATOM 4715 N CYS B 53 35.346 16.005 27.224 1.00100.08 N -ATOM 4716 CA CYS B 53 34.117 16.446 27.876 1.00101.96 C -ATOM 4717 C CYS B 53 33.846 17.924 27.594 1.00103.64 C -ATOM 4718 O CYS B 53 32.692 18.343 27.502 1.00104.01 O -ATOM 4719 CB CYS B 53 34.206 16.246 29.392 1.00101.70 C -ATOM 4720 SG CYS B 53 34.157 14.531 30.027 1.00101.76 S -ATOM 0 H CYS B 53 36.172 16.458 27.559 1.00100.08 H new -ATOM 0 HA CYS B 53 33.295 15.839 27.468 1.00101.96 H new -ATOM 0 HB2 CYS B 53 35.141 16.709 29.740 1.00101.70 H new -ATOM 0 HB3 CYS B 53 33.379 16.803 29.856 1.00101.70 H new -ATOM 4721 N VAL B 54 34.915 18.705 27.461 1.00105.42 N -ATOM 4722 CA VAL B 54 34.809 20.142 27.211 1.00107.85 C -ATOM 4723 C VAL B 54 33.789 20.495 26.134 1.00109.56 C -ATOM 4724 O VAL B 54 32.652 20.864 26.437 1.00109.76 O -ATOM 4725 CB VAL B 54 36.172 20.740 26.796 1.00107.87 C -ATOM 4726 CG1 VAL B 54 36.027 22.236 26.540 1.00107.44 C -ATOM 4727 CG2 VAL B 54 37.208 20.479 27.880 1.00107.31 C -ATOM 0 H VAL B 54 35.855 18.370 27.522 1.00105.42 H new -ATOM 0 HA VAL B 54 34.470 20.574 28.164 1.00107.85 H new -ATOM 0 HB VAL B 54 36.511 20.257 25.867 1.00107.87 H new -ATOM 0 HG11 VAL B 54 37.001 22.654 26.245 1.00107.44 H new -ATOM 0 HG12 VAL B 54 35.298 22.401 25.733 1.00107.44 H new -ATOM 0 HG13 VAL B 54 35.677 22.733 27.457 1.00107.44 H new -ATOM 0 HG21 VAL B 54 38.174 20.908 27.576 1.00107.31 H new -ATOM 0 HG22 VAL B 54 36.880 20.945 28.821 1.00107.31 H new -ATOM 0 HG23 VAL B 54 37.319 19.395 28.028 1.00107.31 H new -ATOM 4728 N ALA B 55 34.207 20.400 24.876 1.00111.28 N -ATOM 4729 CA ALA B 55 33.321 20.706 23.763 1.00113.02 C -ATOM 4730 C ALA B 55 32.361 19.536 23.579 1.00114.11 C -ATOM 4731 O ALA B 55 31.151 19.725 23.426 1.00113.66 O -ATOM 4732 CB ALA B 55 34.134 20.931 22.491 1.00112.80 C -ATOM 0 H ALA B 55 35.130 20.121 24.610 1.00111.28 H new -ATOM 0 HA ALA B 55 32.754 21.625 23.972 1.00113.02 H new -ATOM 0 HB1 ALA B 55 33.455 21.161 21.657 1.00112.80 H new -ATOM 0 HB2 ALA B 55 34.827 21.772 22.642 1.00112.80 H new -ATOM 0 HB3 ALA B 55 34.707 20.022 22.256 1.00112.80 H new -ATOM 4733 N ASP B 56 32.914 18.327 23.609 1.00115.45 N -ATOM 4734 CA ASP B 56 32.127 17.110 23.450 1.00116.66 C -ATOM 4735 C ASP B 56 31.309 16.881 24.711 1.00116.73 C -ATOM 4736 O ASP B 56 31.759 16.210 25.639 1.00116.89 O -ATOM 4737 CB ASP B 56 33.053 15.920 23.218 1.00117.79 C -ATOM 4738 CG ASP B 56 34.193 16.254 22.285 1.00119.55 C -ATOM 4739 OD1 ASP B 56 33.919 16.742 21.166 1.00120.75 O -ATOM 4740 OD2 ASP B 56 35.360 16.032 22.671 1.00119.96 O -ATOM 0 H ASP B 56 33.892 18.168 23.740 1.00115.45 H new -ATOM 0 HA ASP B 56 31.457 17.216 22.584 1.00116.66 H new -ATOM 0 HB2 ASP B 56 33.459 15.581 24.182 1.00117.79 H new -ATOM 0 HB3 ASP B 56 32.474 15.083 22.801 1.00117.79 H new -ATOM 4741 N GLU B 57 30.105 17.438 24.738 1.00116.51 N -ATOM 4742 CA GLU B 57 29.232 17.309 25.894 1.00115.99 C -ATOM 4743 C GLU B 57 28.934 15.851 26.241 1.00115.49 C -ATOM 4744 O GLU B 57 29.674 14.946 25.857 1.00115.71 O -ATOM 4745 CB GLU B 57 27.924 18.070 25.644 1.00116.27 C -ATOM 4746 CG GLU B 57 27.153 18.403 26.910 1.00115.99 C -ATOM 4747 CD GLU B 57 27.994 19.169 27.917 1.00115.62 C -ATOM 4748 OE1 GLU B 57 29.055 18.654 28.327 1.00115.13 O -ATOM 4749 OE2 GLU B 57 27.593 20.287 28.301 1.00115.79 O -ATOM 0 H GLU B 57 29.720 17.973 23.986 1.00116.51 H new -ATOM 0 HA GLU B 57 29.760 17.744 26.755 1.00115.99 H new -ATOM 0 HB2 GLU B 57 28.151 19.004 25.109 1.00116.27 H new -ATOM 0 HB3 GLU B 57 27.282 17.469 24.983 1.00116.27 H new -ATOM 0 HG2 GLU B 57 26.266 18.999 26.649 1.00115.99 H new -ATOM 0 HG3 GLU B 57 26.792 17.472 27.371 1.00115.99 H new -ATOM 4750 N SER B 58 27.847 15.644 26.979 1.00114.68 N -ATOM 4751 CA SER B 58 27.394 14.322 27.411 1.00113.71 C -ATOM 4752 C SER B 58 28.138 13.151 26.780 1.00112.59 C -ATOM 4753 O SER B 58 27.677 12.574 25.798 1.00112.73 O -ATOM 4754 CB SER B 58 25.894 14.175 27.131 1.00113.96 C -ATOM 4755 OG SER B 58 25.416 12.897 27.519 1.00113.61 O -ATOM 0 H SER B 58 27.257 16.387 27.294 1.00114.68 H new -ATOM 0 HA SER B 58 27.612 14.274 28.488 1.00113.71 H new -ATOM 0 HB2 SER B 58 25.340 14.956 27.673 1.00113.96 H new -ATOM 0 HB3 SER B 58 25.702 14.330 26.059 1.00113.96 H new -ATOM 0 HG SER B 58 24.437 12.834 27.325 1.00113.61 H new -ATOM 4756 N ALA B 59 29.287 12.800 27.344 1.00111.38 N -ATOM 4757 CA ALA B 59 30.065 11.687 26.819 1.00110.63 C -ATOM 4758 C ALA B 59 29.954 10.495 27.758 1.00110.16 C -ATOM 4759 O ALA B 59 28.893 10.246 28.327 1.00110.02 O -ATOM 4760 CB ALA B 59 31.523 12.093 26.649 1.00110.33 C -ATOM 0 H ALA B 59 29.688 13.255 28.139 1.00111.38 H new -ATOM 0 HA ALA B 59 29.667 11.405 25.833 1.00110.63 H new -ATOM 0 HB1 ALA B 59 32.097 11.243 26.252 1.00110.33 H new -ATOM 0 HB2 ALA B 59 31.589 12.939 25.949 1.00110.33 H new -ATOM 0 HB3 ALA B 59 31.937 12.391 27.623 1.00110.33 H new -ATOM 4761 N GLU B 60 31.052 9.764 27.920 1.00109.82 N -ATOM 4762 CA GLU B 60 31.081 8.591 28.788 1.00109.21 C -ATOM 4763 C GLU B 60 30.568 8.883 30.198 1.00108.75 C -ATOM 4764 O GLU B 60 29.454 8.502 30.557 1.00108.80 O -ATOM 4765 CB GLU B 60 32.506 8.032 28.867 1.00109.16 C -ATOM 0 H GLU B 60 31.922 9.961 27.467 1.00109.82 H new -ATOM 0 HA GLU B 60 30.404 7.848 28.341 1.00109.21 H new -ATOM 4766 N ASN B 61 31.386 9.562 30.996 1.00108.04 N -ATOM 4767 CA ASN B 61 31.014 9.889 32.370 1.00106.59 C -ATOM 4768 C ASN B 61 31.124 11.386 32.644 1.00105.57 C -ATOM 4769 O ASN B 61 31.288 11.805 33.790 1.00105.71 O -ATOM 4770 CB ASN B 61 31.911 9.122 33.348 1.00106.42 C -ATOM 4771 CG ASN B 61 31.871 7.621 33.125 1.00106.05 C -ATOM 4772 OD1 ASN B 61 32.088 7.141 32.013 1.00105.57 O -ATOM 4773 ND2 ASN B 61 31.603 6.871 34.188 1.00106.01 N -ATOM 0 H ASN B 61 32.290 9.890 30.722 1.00108.04 H new -ATOM 0 HA ASN B 61 29.964 9.593 32.512 1.00106.59 H new -ATOM 0 HB2 ASN B 61 32.947 9.477 33.244 1.00106.42 H new -ATOM 0 HB3 ASN B 61 31.597 9.344 34.379 1.00106.42 H new -ATOM 0 HD21 ASN B 61 31.572 5.875 34.102 1.00106.01 H new -ATOM 0 HD22 ASN B 61 31.433 7.302 35.074 1.00106.01 H new -ATOM 4774 N CYS B 62 31.031 12.193 31.595 1.00104.15 N -ATOM 4775 CA CYS B 62 31.131 13.636 31.759 1.00102.77 C -ATOM 4776 C CYS B 62 29.981 14.197 32.588 1.00102.08 C -ATOM 4777 O CYS B 62 29.906 15.403 32.815 1.00102.19 O -ATOM 4778 CB CYS B 62 31.138 14.324 30.400 1.00102.43 C -ATOM 4779 SG CYS B 62 32.440 13.785 29.246 1.00102.29 S -ATOM 0 H CYS B 62 30.891 11.885 30.654 1.00104.15 H new -ATOM 0 HA CYS B 62 32.074 13.834 32.290 1.00102.77 H new -ATOM 0 HB2 CYS B 62 30.161 14.161 29.922 1.00102.43 H new -ATOM 0 HB3 CYS B 62 31.241 15.408 30.559 1.00102.43 H new -ATOM 4780 N ASP B 63 29.083 13.326 33.036 1.00101.03 N -ATOM 4781 CA ASP B 63 27.941 13.769 33.827 1.00100.11 C -ATOM 4782 C ASP B 63 28.214 13.610 35.313 1.00 99.05 C -ATOM 4783 O ASP B 63 27.575 14.252 36.143 1.00 98.92 O -ATOM 4784 CB ASP B 63 26.679 12.983 33.433 1.00100.72 C -ATOM 4785 CG ASP B 63 26.721 11.527 33.879 1.00101.26 C -ATOM 4786 OD1 ASP B 63 27.831 10.979 34.056 1.00101.95 O -ATOM 4787 OD2 ASP B 63 25.636 10.926 34.035 1.00101.34 O -ATOM 0 H ASP B 63 29.122 12.340 32.871 1.00101.03 H new -ATOM 0 HA ASP B 63 27.776 14.836 33.619 1.00100.11 H new -ATOM 0 HB2 ASP B 63 25.797 13.471 33.875 1.00100.72 H new -ATOM 0 HB3 ASP B 63 26.555 13.023 32.341 1.00100.72 H new -ATOM 4788 N LYS B 64 29.174 12.755 35.640 1.00 97.75 N -ATOM 4789 CA LYS B 64 29.531 12.511 37.027 1.00 96.78 C -ATOM 4790 C LYS B 64 30.078 13.771 37.702 1.00 96.09 C -ATOM 4791 O LYS B 64 30.218 14.822 37.069 1.00 96.17 O -ATOM 4792 CB LYS B 64 30.556 11.375 37.107 1.00 96.40 C -ATOM 4793 CG LYS B 64 30.044 10.052 36.551 1.00 96.01 C -ATOM 4794 CD LYS B 64 31.070 8.943 36.706 1.00 95.57 C -ATOM 0 H LYS B 64 29.707 12.231 34.976 1.00 97.75 H new -ATOM 0 HA LYS B 64 28.618 12.219 37.567 1.00 96.78 H new -ATOM 0 HB2 LYS B 64 31.461 11.669 36.555 1.00 96.40 H new -ATOM 0 HB3 LYS B 64 30.851 11.232 38.157 1.00 96.40 H new -ATOM 0 HG2 LYS B 64 29.117 9.770 37.071 1.00 96.01 H new -ATOM 0 HG3 LYS B 64 29.792 10.173 35.487 1.00 96.01 H new -ATOM 4795 N SER B 65 30.375 13.655 38.994 1.00 95.20 N -ATOM 4796 CA SER B 65 30.898 14.769 39.783 1.00 93.42 C -ATOM 4797 C SER B 65 32.393 14.610 40.003 1.00 91.94 C -ATOM 4798 O SER B 65 32.932 13.507 39.894 1.00 91.06 O -ATOM 4799 CB SER B 65 30.211 14.816 41.145 1.00 93.14 C -ATOM 4800 OG SER B 65 30.575 13.681 41.914 1.00 92.43 O -ATOM 0 H SER B 65 30.263 12.807 39.512 1.00 95.20 H new -ATOM 0 HA SER B 65 30.702 15.699 39.229 1.00 93.42 H new -ATOM 0 HB2 SER B 65 30.496 15.736 41.677 1.00 93.14 H new -ATOM 0 HB3 SER B 65 29.119 14.845 41.013 1.00 93.14 H new -ATOM 0 HG SER B 65 30.121 13.721 42.804 1.00 92.43 H new -ATOM 4801 N LEU B 66 33.051 15.716 40.333 1.00 90.79 N -ATOM 4802 CA LEU B 66 34.487 15.709 40.581 1.00 90.32 C -ATOM 4803 C LEU B 66 34.868 14.628 41.597 1.00 91.03 C -ATOM 4804 O LEU B 66 35.686 13.753 41.308 1.00 90.87 O -ATOM 4805 CB LEU B 66 34.932 17.085 41.080 1.00 88.34 C -ATOM 4806 CG LEU B 66 34.542 18.237 40.152 1.00 87.73 C -ATOM 4807 CD1 LEU B 66 34.961 19.552 40.757 1.00 87.66 C -ATOM 4808 CD2 LEU B 66 35.197 18.049 38.797 1.00 88.09 C -ATOM 0 H LEU B 66 32.620 16.613 40.433 1.00 90.79 H new -ATOM 0 HA LEU B 66 35.001 15.480 39.636 1.00 90.32 H new -ATOM 0 HB2 LEU B 66 34.494 17.263 42.073 1.00 88.34 H new -ATOM 0 HB3 LEU B 66 36.025 17.083 41.206 1.00 88.34 H new -ATOM 0 HG LEU B 66 33.450 18.242 40.022 1.00 87.73 H new -ATOM 0 HD11 LEU B 66 34.677 20.373 40.083 1.00 87.66 H new -ATOM 0 HD12 LEU B 66 34.461 19.685 41.728 1.00 87.66 H new -ATOM 0 HD13 LEU B 66 36.051 19.558 40.902 1.00 87.66 H new -ATOM 0 HD21 LEU B 66 34.914 18.880 38.134 1.00 88.09 H new -ATOM 0 HD22 LEU B 66 36.290 18.033 38.917 1.00 88.09 H new -ATOM 0 HD23 LEU B 66 34.863 17.098 38.356 1.00 88.09 H new -ATOM 4809 N HIS B 67 34.263 14.676 42.780 1.00 91.49 N -ATOM 4810 CA HIS B 67 34.563 13.690 43.818 1.00 92.03 C -ATOM 4811 C HIS B 67 34.527 12.263 43.290 1.00 91.67 C -ATOM 4812 O HIS B 67 35.444 11.478 43.531 1.00 91.24 O -ATOM 4813 CB HIS B 67 33.582 13.824 44.987 1.00 93.13 C -ATOM 4814 CG HIS B 67 33.749 15.088 45.769 1.00 92.90 C -ATOM 4815 ND1 HIS B 67 34.926 15.415 46.406 1.00 92.67 N -ATOM 4816 CD2 HIS B 67 32.895 16.111 46.005 1.00 93.30 C -ATOM 4817 CE1 HIS B 67 34.791 16.586 47.001 1.00 92.62 C -ATOM 4818 NE2 HIS B 67 33.569 17.030 46.773 1.00 93.11 N -ATOM 0 H HIS B 67 33.584 15.363 43.039 1.00 91.49 H new -ATOM 0 HA HIS B 67 35.587 13.897 44.164 1.00 92.03 H new -ATOM 0 HB2 HIS B 67 32.554 13.776 44.599 1.00 93.13 H new -ATOM 0 HB3 HIS B 67 33.711 12.965 45.663 1.00 93.13 H new -ATOM 0 HD2 HIS B 67 31.857 16.192 45.649 1.00 93.30 H new -ATOM 0 HE1 HIS B 67 35.565 17.103 47.587 1.00 92.62 H new -ATOM 0 HE2 HIS B 67 33.194 17.895 47.105 1.00 93.11 H new -ATOM 4819 N THR B 68 33.465 11.929 42.568 1.00 91.40 N -ATOM 4820 CA THR B 68 33.333 10.588 42.016 1.00 91.24 C -ATOM 4821 C THR B 68 34.526 10.289 41.112 1.00 90.13 C -ATOM 4822 O THR B 68 35.311 9.377 41.378 1.00 89.48 O -ATOM 4823 CB THR B 68 32.031 10.445 41.195 1.00 92.05 C -ATOM 4824 OG1 THR B 68 30.949 11.079 41.893 1.00 92.04 O -ATOM 4825 CG2 THR B 68 31.693 8.968 40.995 1.00 91.23 C -ATOM 0 H THR B 68 32.707 12.547 42.357 1.00 91.40 H new -ATOM 0 HA THR B 68 33.299 9.876 42.854 1.00 91.24 H new -ATOM 0 HB THR B 68 32.178 10.923 40.215 1.00 92.05 H new -ATOM 0 HG1 THR B 68 30.956 12.060 41.699 1.00 92.04 H new -ATOM 0 HG21 THR B 68 30.766 8.879 40.410 1.00 91.23 H new -ATOM 0 HG22 THR B 68 32.514 8.473 40.456 1.00 91.23 H new -ATOM 0 HG23 THR B 68 31.555 8.487 41.975 1.00 91.23 H new -ATOM 4826 N LEU B 69 34.661 11.073 40.048 1.00 89.75 N -ATOM 4827 CA LEU B 69 35.750 10.901 39.094 1.00 89.61 C -ATOM 4828 C LEU B 69 37.104 10.754 39.770 1.00 89.95 C -ATOM 4829 O LEU B 69 37.787 9.744 39.593 1.00 89.92 O -ATOM 4830 CB LEU B 69 35.801 12.087 38.127 1.00 88.31 C -ATOM 4831 CG LEU B 69 34.591 12.289 37.217 1.00 87.65 C -ATOM 4832 CD1 LEU B 69 34.800 13.521 36.360 1.00 86.59 C -ATOM 4833 CD2 LEU B 69 34.396 11.058 36.348 1.00 87.47 C -ATOM 0 H LEU B 69 34.038 11.823 39.828 1.00 89.75 H new -ATOM 0 HA LEU B 69 35.543 9.969 38.547 1.00 89.61 H new -ATOM 0 HB2 LEU B 69 35.942 13.004 38.717 1.00 88.31 H new -ATOM 0 HB3 LEU B 69 36.692 11.973 37.492 1.00 88.31 H new -ATOM 0 HG LEU B 69 33.688 12.435 37.827 1.00 87.65 H new -ATOM 0 HD11 LEU B 69 33.928 13.665 35.705 1.00 86.59 H new -ATOM 0 HD12 LEU B 69 34.922 14.402 37.007 1.00 86.59 H new -ATOM 0 HD13 LEU B 69 35.702 13.391 35.745 1.00 86.59 H new -ATOM 0 HD21 LEU B 69 33.524 11.205 35.693 1.00 87.47 H new -ATOM 0 HD22 LEU B 69 35.293 10.897 35.732 1.00 87.47 H new -ATOM 0 HD23 LEU B 69 34.229 10.179 36.988 1.00 87.47 H new -ATOM 4834 N PHE B 70 37.489 11.766 40.540 1.00 90.76 N -ATOM 4835 CA PHE B 70 38.770 11.754 41.233 1.00 92.18 C -ATOM 4836 C PHE B 70 38.883 10.571 42.191 1.00 92.53 C -ATOM 4837 O PHE B 70 39.966 10.006 42.377 1.00 91.84 O -ATOM 4838 CB PHE B 70 38.971 13.063 42.004 1.00 93.53 C -ATOM 4839 CG PHE B 70 39.014 14.288 41.130 1.00 94.82 C -ATOM 4840 CD1 PHE B 70 37.866 14.769 40.523 1.00 95.63 C -ATOM 4841 CD2 PHE B 70 40.207 14.955 40.908 1.00 95.71 C -ATOM 4842 CE1 PHE B 70 37.901 15.893 39.709 1.00 96.39 C -ATOM 4843 CE2 PHE B 70 40.256 16.083 40.093 1.00 96.03 C -ATOM 4844 CZ PHE B 70 39.100 16.552 39.494 1.00 96.16 C -ATOM 0 H PHE B 70 36.942 12.589 40.696 1.00 90.76 H new -ATOM 0 HA PHE B 70 39.556 11.652 40.470 1.00 92.18 H new -ATOM 0 HB2 PHE B 70 38.156 13.175 42.735 1.00 93.53 H new -ATOM 0 HB3 PHE B 70 39.909 13.000 42.575 1.00 93.53 H new -ATOM 0 HD1 PHE B 70 36.910 14.251 40.689 1.00 95.63 H new -ATOM 0 HD2 PHE B 70 41.129 14.588 41.382 1.00 95.71 H new -ATOM 0 HE1 PHE B 70 36.978 16.260 39.236 1.00 96.39 H new -ATOM 0 HE2 PHE B 70 41.212 16.600 39.926 1.00 96.03 H new -ATOM 0 HZ PHE B 70 39.133 17.444 38.850 1.00 96.16 H new -ATOM 4845 N GLY B 71 37.757 10.198 42.791 1.00 93.03 N -ATOM 4846 CA GLY B 71 37.747 9.088 43.727 1.00 92.95 C -ATOM 4847 C GLY B 71 38.103 7.767 43.079 1.00 92.77 C -ATOM 4848 O GLY B 71 38.972 7.038 43.560 1.00 93.22 O -ATOM 0 H GLY B 71 36.869 10.636 42.649 1.00 93.03 H new -ATOM 0 HA2 GLY B 71 38.458 9.295 44.541 1.00 92.95 H new -ATOM 0 HA3 GLY B 71 36.749 9.009 44.184 1.00 92.95 H new -ATOM 4849 N ASP B 72 37.430 7.456 41.980 1.00 92.51 N -ATOM 4850 CA ASP B 72 37.679 6.212 41.270 1.00 92.33 C -ATOM 4851 C ASP B 72 39.128 6.132 40.802 1.00 91.87 C -ATOM 4852 O ASP B 72 39.775 5.093 40.941 1.00 91.88 O -ATOM 4853 CB ASP B 72 36.735 6.103 40.076 1.00 92.59 C -ATOM 4854 CG ASP B 72 35.297 6.380 40.454 1.00 92.51 C -ATOM 4855 OD1 ASP B 72 34.751 5.647 41.303 1.00 92.49 O -ATOM 4856 OD2 ASP B 72 34.714 7.337 39.905 1.00 93.79 O -ATOM 0 H ASP B 72 36.724 8.035 41.571 1.00 92.51 H new -ATOM 0 HA ASP B 72 37.495 5.374 41.958 1.00 92.33 H new -ATOM 0 HB2 ASP B 72 37.050 6.812 39.296 1.00 92.59 H new -ATOM 0 HB3 ASP B 72 36.810 5.095 39.643 1.00 92.59 H new -ATOM 4857 N LYS B 73 39.637 7.231 40.257 1.00 91.35 N -ATOM 4858 CA LYS B 73 41.010 7.256 39.774 1.00 91.82 C -ATOM 4859 C LYS B 73 41.991 6.796 40.845 1.00 92.51 C -ATOM 4860 O LYS B 73 42.744 5.845 40.639 1.00 92.70 O -ATOM 4861 CB LYS B 73 41.385 8.662 39.295 1.00 91.48 C -ATOM 4862 CG LYS B 73 40.642 9.107 38.046 1.00 91.91 C -ATOM 4863 CD LYS B 73 40.875 8.134 36.898 1.00 91.80 C -ATOM 4864 CE LYS B 73 40.034 8.486 35.684 1.00 92.27 C -ATOM 4865 NZ LYS B 73 40.217 7.500 34.580 1.00 92.33 N -ATOM 0 H LYS B 73 39.136 8.089 40.142 1.00 91.35 H new -ATOM 0 HA LYS B 73 41.074 6.555 38.929 1.00 91.82 H new -ATOM 0 HB2 LYS B 73 41.184 9.380 40.104 1.00 91.48 H new -ATOM 0 HB3 LYS B 73 42.467 8.695 39.097 1.00 91.48 H new -ATOM 0 HG2 LYS B 73 39.565 9.177 38.260 1.00 91.91 H new -ATOM 0 HG3 LYS B 73 40.978 10.113 37.753 1.00 91.91 H new -ATOM 0 HD2 LYS B 73 41.940 8.140 36.622 1.00 91.80 H new -ATOM 0 HD3 LYS B 73 40.634 7.113 37.228 1.00 91.80 H new -ATOM 0 HE2 LYS B 73 38.973 8.523 35.971 1.00 92.27 H new -ATOM 0 HE3 LYS B 73 40.306 9.491 35.328 1.00 92.27 H new -ATOM 0 HZ1 LYS B 73 39.650 7.763 33.800 1.00 92.33 H new -ATOM 0 HZ2 LYS B 73 41.178 7.484 34.303 1.00 92.33 H new -ATOM 0 HZ3 LYS B 73 39.947 6.591 34.896 1.00 92.33 H new -ATOM 4866 N LEU B 74 41.971 7.469 41.990 1.00 93.18 N -ATOM 4867 CA LEU B 74 42.866 7.141 43.094 1.00 93.49 C -ATOM 4868 C LEU B 74 42.737 5.690 43.542 1.00 94.29 C -ATOM 4869 O LEU B 74 43.736 5.017 43.807 1.00 94.24 O -ATOM 4870 CB LEU B 74 42.583 8.068 44.278 1.00 93.21 C -ATOM 4871 CG LEU B 74 42.891 9.550 44.056 1.00 93.17 C -ATOM 4872 CD1 LEU B 74 42.220 10.382 45.131 1.00 92.50 C -ATOM 4873 CD2 LEU B 74 44.395 9.762 44.059 1.00 92.56 C -ATOM 0 H LEU B 74 41.354 8.234 42.175 1.00 93.18 H new -ATOM 0 HA LEU B 74 43.895 7.282 42.732 1.00 93.49 H new -ATOM 0 HB2 LEU B 74 41.521 7.971 44.549 1.00 93.21 H new -ATOM 0 HB3 LEU B 74 43.168 7.717 45.141 1.00 93.21 H new -ATOM 0 HG LEU B 74 42.496 9.869 43.080 1.00 93.17 H new -ATOM 0 HD11 LEU B 74 42.445 11.446 44.966 1.00 92.50 H new -ATOM 0 HD12 LEU B 74 41.132 10.227 45.089 1.00 92.50 H new -ATOM 0 HD13 LEU B 74 42.596 10.077 46.119 1.00 92.50 H new -ATOM 0 HD21 LEU B 74 44.616 10.828 43.899 1.00 92.56 H new -ATOM 0 HD22 LEU B 74 44.809 9.443 45.027 1.00 92.56 H new -ATOM 0 HD23 LEU B 74 44.851 9.169 43.253 1.00 92.56 H new -ATOM 4874 N CYS B 75 41.501 5.210 43.618 1.00 95.24 N -ATOM 4875 CA CYS B 75 41.233 3.844 44.050 1.00 96.10 C -ATOM 4876 C CYS B 75 41.805 2.753 43.142 1.00 96.77 C -ATOM 4877 O CYS B 75 41.590 1.561 43.375 1.00 96.84 O -ATOM 4878 CB CYS B 75 39.725 3.657 44.235 1.00 96.13 C -ATOM 4879 SG CYS B 75 39.092 4.611 45.651 1.00 95.87 S -ATOM 0 H CYS B 75 40.683 5.738 43.390 1.00 95.24 H new -ATOM 0 HA CYS B 75 41.764 3.717 45.005 1.00 96.10 H new -ATOM 0 HB2 CYS B 75 39.202 3.970 43.319 1.00 96.13 H new -ATOM 0 HB3 CYS B 75 39.504 2.590 44.384 1.00 96.13 H new -ATOM 4880 N THR B 76 42.540 3.158 42.112 1.00 97.40 N -ATOM 4881 CA THR B 76 43.151 2.193 41.210 1.00 98.01 C -ATOM 4882 C THR B 76 44.535 1.851 41.759 1.00 97.93 C -ATOM 4883 O THR B 76 45.408 1.376 41.036 1.00 98.23 O -ATOM 4884 CB THR B 76 43.305 2.760 39.782 1.00 97.98 C -ATOM 4885 OG1 THR B 76 44.275 3.815 39.791 1.00 98.54 O -ATOM 4886 CG2 THR B 76 41.971 3.297 39.273 1.00 97.04 C -ATOM 0 H THR B 76 42.721 4.116 41.888 1.00 97.40 H new -ATOM 0 HA THR B 76 42.505 1.304 41.150 1.00 98.01 H new -ATOM 0 HB THR B 76 43.638 1.953 39.113 1.00 97.98 H new -ATOM 0 HG1 THR B 76 43.842 4.664 40.094 1.00 98.54 H new -ATOM 0 HG21 THR B 76 42.100 3.696 38.256 1.00 97.04 H new -ATOM 0 HG22 THR B 76 41.230 2.484 39.256 1.00 97.04 H new -ATOM 0 HG23 THR B 76 41.620 4.099 39.939 1.00 97.04 H new -ATOM 4887 N ASP B 89 39.981 0.714 52.845 1.00101.24 N -ATOM 4888 CA ASP B 89 38.807 1.078 53.630 1.00101.00 C -ATOM 4889 C ASP B 89 38.023 2.152 52.891 1.00100.30 C -ATOM 4890 O ASP B 89 36.864 1.960 52.527 1.00100.26 O -ATOM 4891 CB ASP B 89 39.218 1.637 54.997 1.00101.84 C -ATOM 4892 CG ASP B 89 40.224 0.764 55.713 1.00102.81 C -ATOM 4893 OD1 ASP B 89 39.848 -0.335 56.177 1.00103.10 O -ATOM 4894 OD2 ASP B 89 41.398 1.183 55.807 1.00103.36 O -ATOM 0 HA ASP B 89 38.194 0.176 53.775 1.00101.00 H new -ATOM 0 HB2 ASP B 89 39.643 2.643 54.863 1.00101.84 H new -ATOM 0 HB3 ASP B 89 38.323 1.747 55.626 1.00101.84 H new -ATOM 4895 N CYS B 90 38.678 3.287 52.675 1.00 99.32 N -ATOM 4896 CA CYS B 90 38.071 4.428 52.001 1.00 98.31 C -ATOM 4897 C CYS B 90 37.378 4.111 50.690 1.00 98.20 C -ATOM 4898 O CYS B 90 36.240 4.524 50.468 1.00 98.51 O -ATOM 4899 CB CYS B 90 39.123 5.510 51.760 1.00 97.24 C -ATOM 4900 SG CYS B 90 39.522 6.471 53.250 1.00 95.23 S -ATOM 0 H CYS B 90 39.625 3.439 52.957 1.00 99.32 H new -ATOM 0 HA CYS B 90 37.281 4.774 52.684 1.00 98.31 H new -ATOM 0 HB2 CYS B 90 40.041 5.040 51.379 1.00 97.24 H new -ATOM 0 HB3 CYS B 90 38.763 6.194 50.977 1.00 97.24 H new -ATOM 4901 N CYS B 91 38.069 3.384 49.823 1.00 98.13 N -ATOM 4902 CA CYS B 91 37.521 3.029 48.523 1.00 97.67 C -ATOM 4903 C CYS B 91 36.321 2.100 48.627 1.00 97.52 C -ATOM 4904 O CYS B 91 35.371 2.209 47.850 1.00 97.73 O -ATOM 4905 CB CYS B 91 38.619 2.410 47.657 1.00 97.45 C -ATOM 4906 SG CYS B 91 39.902 3.631 47.231 1.00 96.19 S -ATOM 0 H CYS B 91 38.991 3.036 49.993 1.00 98.13 H new -ATOM 0 HA CYS B 91 37.155 3.952 48.050 1.00 97.67 H new -ATOM 0 HB2 CYS B 91 39.078 1.565 48.192 1.00 97.45 H new -ATOM 0 HB3 CYS B 91 38.176 2.004 46.735 1.00 97.45 H new -ATOM 4907 N ALA B 92 36.363 1.199 49.602 1.00 96.77 N -ATOM 4908 CA ALA B 92 35.271 0.262 49.809 1.00 96.13 C -ATOM 4909 C ALA B 92 33.955 1.032 49.993 1.00 95.68 C -ATOM 4910 O ALA B 92 32.871 0.469 49.853 1.00 95.31 O -ATOM 4911 CB ALA B 92 35.557 -0.608 51.027 1.00 96.12 C -ATOM 0 H ALA B 92 37.123 1.101 50.244 1.00 96.77 H new -ATOM 0 HA ALA B 92 35.178 -0.390 48.928 1.00 96.13 H new -ATOM 0 HB1 ALA B 92 34.727 -1.314 51.177 1.00 96.12 H new -ATOM 0 HB2 ALA B 92 36.490 -1.168 50.867 1.00 96.12 H new -ATOM 0 HB3 ALA B 92 35.661 0.030 51.917 1.00 96.12 H new -ATOM 4912 N LYS B 93 34.061 2.320 50.301 1.00 95.42 N -ATOM 4913 CA LYS B 93 32.889 3.152 50.495 1.00 95.48 C -ATOM 4914 C LYS B 93 32.470 3.847 49.202 1.00 95.39 C -ATOM 4915 O LYS B 93 33.033 3.603 48.143 1.00 94.51 O -ATOM 4916 CB LYS B 93 33.148 4.202 51.592 1.00 95.96 C -ATOM 0 H LYS B 93 34.932 2.797 50.418 1.00 95.42 H new -ATOM 0 HA LYS B 93 32.067 2.492 50.810 1.00 95.48 H new -ATOM 4917 N GLN B 94 31.463 4.710 49.315 1.00 95.67 N -ATOM 4918 CA GLN B 94 30.916 5.469 48.190 1.00 96.29 C -ATOM 4919 C GLN B 94 30.695 6.889 48.607 1.00 96.98 C -ATOM 4920 O GLN B 94 30.388 7.169 49.789 1.00 96.89 O -ATOM 4921 CB GLN B 94 29.599 4.842 47.737 1.00 96.18 C -ATOM 0 H GLN B 94 31.006 4.901 50.184 1.00 95.67 H new -ATOM 0 HA GLN B 94 31.627 5.447 47.351 1.00 96.29 H new -ATOM 4922 N GLU B 95 30.797 7.800 47.649 1.00 98.02 N -ATOM 4923 CA GLU B 95 30.619 9.221 47.980 1.00 98.98 C -ATOM 4924 C GLU B 95 29.274 9.468 48.630 1.00 99.26 C -ATOM 4925 O GLU B 95 28.299 8.764 48.323 1.00 99.51 O -ATOM 4926 CB GLU B 95 30.733 10.053 46.682 1.00 99.66 C -ATOM 4927 CG GLU B 95 32.062 9.906 45.947 1.00100.06 C -ATOM 4928 CD GLU B 95 33.270 10.133 46.835 1.00100.93 C -ATOM 4929 OE1 GLU B 95 33.150 10.869 47.835 1.00101.28 O -ATOM 4930 OE2 GLU B 95 34.345 9.574 46.508 1.00100.67 O -ATOM 0 H GLU B 95 30.991 7.604 46.688 1.00 98.02 H new -ATOM 0 HA GLU B 95 31.399 9.520 48.695 1.00 98.98 H new -ATOM 0 HB2 GLU B 95 29.919 9.761 46.002 1.00 99.66 H new -ATOM 0 HB3 GLU B 95 30.581 11.114 46.928 1.00 99.66 H new -ATOM 0 HG2 GLU B 95 32.121 8.898 45.511 1.00100.06 H new -ATOM 0 HG3 GLU B 95 32.091 10.621 45.111 1.00100.06 H new -ATOM 4931 N PRO B 96 29.243 10.370 49.615 1.00 99.54 N -ATOM 4932 CA PRO B 96 30.357 11.165 50.154 1.00 99.31 C -ATOM 4933 C PRO B 96 31.190 10.362 51.161 1.00 98.87 C -ATOM 4934 O PRO B 96 32.258 10.810 51.582 1.00 98.57 O -ATOM 4935 CB PRO B 96 29.667 12.348 50.839 1.00 99.89 C -ATOM 4936 CG PRO B 96 28.361 12.444 50.092 1.00100.20 C -ATOM 4937 CD PRO B 96 27.971 10.990 49.967 1.00 99.76 C -ATOM 0 HA PRO B 96 31.064 11.475 49.370 1.00 99.31 H new -ATOM 0 HB2 PRO B 96 29.512 12.165 51.913 1.00 99.89 H new -ATOM 0 HB3 PRO B 96 30.257 13.272 50.752 1.00 99.89 H new -ATOM 0 HG2 PRO B 96 27.610 13.027 50.646 1.00100.20 H new -ATOM 0 HG3 PRO B 96 28.481 12.925 49.110 1.00100.20 H new -ATOM 0 HD2 PRO B 96 27.563 10.590 50.907 1.00 99.76 H new -ATOM 0 HD3 PRO B 96 27.207 10.833 49.192 1.00 99.76 H new -ATOM 4938 N GLU B 97 30.711 9.177 51.537 1.00 98.53 N -ATOM 4939 CA GLU B 97 31.448 8.358 52.497 1.00 98.17 C -ATOM 4940 C GLU B 97 32.883 8.173 52.053 1.00 97.46 C -ATOM 4941 O GLU B 97 33.819 8.395 52.827 1.00 97.09 O -ATOM 4942 CB GLU B 97 30.793 6.979 52.705 1.00 98.38 C -ATOM 0 H GLU B 97 29.855 8.778 51.208 1.00 98.53 H new -ATOM 0 HA GLU B 97 31.426 8.896 53.456 1.00 98.17 H new -ATOM 4943 N ARG B 98 33.052 7.767 50.800 1.00 97.10 N -ATOM 4944 CA ARG B 98 34.380 7.559 50.223 1.00 96.58 C -ATOM 4945 C ARG B 98 35.244 8.820 50.350 1.00 96.23 C -ATOM 4946 O ARG B 98 36.358 8.757 50.866 1.00 97.16 O -ATOM 4947 CB ARG B 98 34.245 7.174 48.746 1.00 96.52 C -ATOM 0 H ARG B 98 32.298 7.577 50.171 1.00 97.10 H new -ATOM 0 HA ARG B 98 34.873 6.747 50.777 1.00 96.58 H new -ATOM 4948 N ASN B 99 34.718 9.958 49.897 1.00 95.12 N -ATOM 4949 CA ASN B 99 35.447 11.224 49.948 1.00 94.41 C -ATOM 4950 C ASN B 99 35.949 11.649 51.325 1.00 94.03 C -ATOM 4951 O ASN B 99 37.154 11.676 51.566 1.00 94.13 O -ATOM 4952 CB ASN B 99 34.590 12.352 49.383 1.00 94.00 C -ATOM 4953 CG ASN B 99 35.320 13.675 49.350 1.00 93.32 C -ATOM 4954 OD1 ASN B 99 34.694 14.729 49.296 1.00 93.57 O -ATOM 4955 ND2 ASN B 99 36.649 13.628 49.371 1.00 92.33 N -ATOM 0 H ASN B 99 33.804 10.027 49.497 1.00 95.12 H new -ATOM 0 HA ASN B 99 36.344 11.038 49.339 1.00 94.41 H new -ATOM 0 HB2 ASN B 99 34.269 12.089 48.364 1.00 94.00 H new -ATOM 0 HB3 ASN B 99 33.679 12.455 49.991 1.00 94.00 H new -ATOM 0 HD21 ASN B 99 37.180 14.475 49.342 1.00 92.33 H new -ATOM 0 HD22 ASN B 99 37.117 12.746 49.415 1.00 92.33 H new -ATOM 4956 N GLU B 100 35.041 12.003 52.229 1.00 93.56 N -ATOM 4957 CA GLU B 100 35.486 12.433 53.544 1.00 93.05 C -ATOM 4958 C GLU B 100 36.298 11.365 54.261 1.00 92.04 C -ATOM 4959 O GLU B 100 36.873 11.611 55.320 1.00 91.81 O -ATOM 4960 CB GLU B 100 34.306 12.911 54.393 1.00 93.56 C -ATOM 4961 CG GLU B 100 33.931 14.351 54.057 1.00 95.56 C -ATOM 4962 CD GLU B 100 32.978 14.976 55.049 1.00 96.91 C -ATOM 4963 OE1 GLU B 100 33.194 14.810 56.267 1.00 98.66 O -ATOM 4964 OE2 GLU B 100 32.020 15.648 54.611 1.00 97.46 O -ATOM 0 H GLU B 100 34.051 12.001 52.086 1.00 93.56 H new -ATOM 0 HA GLU B 100 36.163 13.287 53.393 1.00 93.05 H new -ATOM 0 HB2 GLU B 100 33.440 12.255 54.224 1.00 93.56 H new -ATOM 0 HB3 GLU B 100 34.564 12.836 55.460 1.00 93.56 H new -ATOM 0 HG2 GLU B 100 34.847 14.958 54.009 1.00 95.56 H new -ATOM 0 HG3 GLU B 100 33.475 14.378 53.056 1.00 95.56 H new -ATOM 4965 N CYS B 101 36.360 10.177 53.673 1.00 91.01 N -ATOM 4966 CA CYS B 101 37.157 9.114 54.260 1.00 90.16 C -ATOM 4967 C CYS B 101 38.606 9.467 53.949 1.00 88.72 C -ATOM 4968 O CYS B 101 39.514 9.170 54.730 1.00 88.51 O -ATOM 4969 CB CYS B 101 36.807 7.763 53.646 1.00 91.79 C -ATOM 4970 SG CYS B 101 37.792 6.377 54.306 1.00 94.79 S -ATOM 0 H CYS B 101 35.888 9.935 52.825 1.00 91.01 H new -ATOM 0 HA CYS B 101 36.972 9.031 55.341 1.00 90.16 H new -ATOM 0 HB2 CYS B 101 35.740 7.557 53.819 1.00 91.79 H new -ATOM 0 HB3 CYS B 101 36.952 7.817 52.557 1.00 91.79 H new -ATOM 4971 N PHE B 102 38.813 10.103 52.796 1.00 86.63 N -ATOM 4972 CA PHE B 102 40.144 10.533 52.385 1.00 84.35 C -ATOM 4973 C PHE B 102 40.523 11.758 53.211 1.00 82.55 C -ATOM 4974 O PHE B 102 41.612 11.817 53.783 1.00 81.96 O -ATOM 4975 CB PHE B 102 40.177 10.910 50.896 1.00 85.28 C -ATOM 4976 CG PHE B 102 40.064 9.738 49.957 1.00 85.53 C -ATOM 4977 CD1 PHE B 102 38.831 9.365 49.429 1.00 85.46 C -ATOM 4978 CD2 PHE B 102 41.193 9.005 49.601 1.00 85.64 C -ATOM 4979 CE1 PHE B 102 38.720 8.280 48.558 1.00 85.25 C -ATOM 4980 CE2 PHE B 102 41.094 7.916 48.730 1.00 85.87 C -ATOM 4981 CZ PHE B 102 39.853 7.553 48.207 1.00 85.46 C -ATOM 0 H PHE B 102 38.088 10.326 52.144 1.00 86.63 H new -ATOM 0 HA PHE B 102 40.850 9.705 52.545 1.00 84.35 H new -ATOM 0 HB2 PHE B 102 39.355 11.611 50.689 1.00 85.28 H new -ATOM 0 HB3 PHE B 102 41.116 11.444 50.686 1.00 85.28 H new -ATOM 0 HD1 PHE B 102 37.930 9.934 49.702 1.00 85.46 H new -ATOM 0 HD2 PHE B 102 42.175 9.286 50.010 1.00 85.64 H new -ATOM 0 HE1 PHE B 102 37.738 8.000 48.150 1.00 85.25 H new -ATOM 0 HE2 PHE B 102 41.994 7.346 48.457 1.00 85.87 H new -ATOM 0 HZ PHE B 102 39.771 6.697 47.521 1.00 85.46 H new -ATOM 4982 N LEU B 103 39.614 12.731 53.266 1.00 80.45 N -ATOM 4983 CA LEU B 103 39.846 13.959 54.019 1.00 79.60 C -ATOM 4984 C LEU B 103 40.275 13.677 55.453 1.00 78.85 C -ATOM 4985 O LEU B 103 41.310 14.167 55.906 1.00 77.62 O -ATOM 4986 CB LEU B 103 38.583 14.821 54.043 1.00 79.45 C -ATOM 4987 CG LEU B 103 38.071 15.372 52.716 1.00 80.02 C -ATOM 4988 CD1 LEU B 103 36.928 16.335 52.984 1.00 80.41 C -ATOM 4989 CD2 LEU B 103 39.194 16.092 51.993 1.00 80.54 C -ATOM 0 H LEU B 103 38.727 12.691 52.806 1.00 80.45 H new -ATOM 0 HA LEU B 103 40.660 14.495 53.509 1.00 79.60 H new -ATOM 0 HB2 LEU B 103 37.776 14.225 54.495 1.00 79.45 H new -ATOM 0 HB3 LEU B 103 38.768 15.673 54.713 1.00 79.45 H new -ATOM 0 HG LEU B 103 37.714 14.545 52.085 1.00 80.02 H new -ATOM 0 HD11 LEU B 103 36.554 16.736 52.030 1.00 80.41 H new -ATOM 0 HD12 LEU B 103 36.115 15.805 53.502 1.00 80.41 H new -ATOM 0 HD13 LEU B 103 37.285 17.163 53.614 1.00 80.41 H new -ATOM 0 HD21 LEU B 103 38.821 16.488 51.037 1.00 80.54 H new -ATOM 0 HD22 LEU B 103 39.559 16.922 52.616 1.00 80.54 H new -ATOM 0 HD23 LEU B 103 40.018 15.389 51.802 1.00 80.54 H new -ATOM 4990 N GLN B 104 39.469 12.883 56.158 1.00 78.63 N -ATOM 4991 CA GLN B 104 39.740 12.532 57.550 1.00 78.47 C -ATOM 4992 C GLN B 104 40.921 11.591 57.656 1.00 78.13 C -ATOM 4993 O GLN B 104 41.116 10.954 58.685 1.00 79.18 O -ATOM 4994 CB GLN B 104 38.510 11.877 58.190 1.00 77.57 C -ATOM 0 H GLN B 104 38.633 12.476 55.790 1.00 78.63 H new -ATOM 0 HA GLN B 104 39.979 13.463 58.086 1.00 78.47 H new -ATOM 4995 N HIS B 105 41.704 11.498 56.587 1.00 77.74 N -ATOM 4996 CA HIS B 105 42.871 10.628 56.581 1.00 76.06 C -ATOM 4997 C HIS B 105 44.162 11.345 56.219 1.00 73.15 C -ATOM 4998 O HIS B 105 45.228 10.725 56.144 1.00 72.57 O -ATOM 4999 CB HIS B 105 42.650 9.438 55.645 1.00 79.66 C -ATOM 5000 CG HIS B 105 42.365 8.162 56.372 1.00 83.41 C -ATOM 5001 ND1 HIS B 105 41.150 7.902 56.971 1.00 84.36 N -ATOM 5002 CD2 HIS B 105 43.169 7.117 56.682 1.00 84.87 C -ATOM 5003 CE1 HIS B 105 41.220 6.755 57.623 1.00 85.64 C -ATOM 5004 NE2 HIS B 105 42.435 6.259 57.465 1.00 86.34 N -ATOM 0 H HIS B 105 41.555 12.001 55.736 1.00 77.74 H new -ATOM 0 HA HIS B 105 42.990 10.272 57.615 1.00 76.06 H new -ATOM 0 HB2 HIS B 105 41.812 9.662 54.969 1.00 79.66 H new -ATOM 0 HB3 HIS B 105 43.543 9.303 55.017 1.00 79.66 H new -ATOM 0 HD2 HIS B 105 44.214 6.981 56.366 1.00 84.87 H new -ATOM 0 HE1 HIS B 105 40.406 6.292 58.199 1.00 85.64 H new -ATOM 0 HE2 HIS B 105 42.766 5.399 57.853 1.00 86.34 H new -ATOM 5005 N LYS B 106 44.066 12.651 55.998 1.00 69.16 N -ATOM 5006 CA LYS B 106 45.239 13.443 55.676 1.00 66.51 C -ATOM 5007 C LYS B 106 46.160 13.432 56.885 1.00 64.60 C -ATOM 5008 O LYS B 106 45.702 13.474 58.020 1.00 64.43 O -ATOM 5009 CB LYS B 106 44.844 14.883 55.361 1.00 66.66 C -ATOM 5010 CG LYS B 106 44.012 15.064 54.103 1.00 64.65 C -ATOM 5011 CD LYS B 106 43.883 16.539 53.811 1.00 63.44 C -ATOM 5012 CE LYS B 106 43.256 16.791 52.479 1.00 63.02 C -ATOM 5013 NZ LYS B 106 43.438 18.219 52.162 1.00 62.43 N -ATOM 0 H LYS B 106 43.210 13.167 56.035 1.00 69.16 H new -ATOM 0 HA LYS B 106 45.740 13.018 54.794 1.00 66.51 H new -ATOM 0 HB2 LYS B 106 44.281 15.287 56.215 1.00 66.66 H new -ATOM 0 HB3 LYS B 106 45.760 15.485 55.266 1.00 66.66 H new -ATOM 0 HG2 LYS B 106 44.487 14.548 53.255 1.00 64.65 H new -ATOM 0 HG3 LYS B 106 43.017 14.614 54.237 1.00 64.65 H new -ATOM 0 HD2 LYS B 106 43.279 17.016 54.596 1.00 63.44 H new -ATOM 0 HD3 LYS B 106 44.878 17.007 53.842 1.00 63.44 H new -ATOM 0 HE2 LYS B 106 43.723 16.162 51.707 1.00 63.02 H new -ATOM 0 HE3 LYS B 106 42.187 16.533 52.501 1.00 63.02 H new -ATOM 0 HZ1 LYS B 106 43.350 18.356 51.175 1.00 62.43 H new -ATOM 0 HZ2 LYS B 106 42.741 18.758 52.636 1.00 62.43 H new -ATOM 0 HZ3 LYS B 106 44.346 18.514 52.459 1.00 62.43 H new -ATOM 5014 N ASP B 107 47.460 13.390 56.644 1.00 63.04 N -ATOM 5015 CA ASP B 107 48.415 13.356 57.734 1.00 61.60 C -ATOM 5016 C ASP B 107 49.176 14.671 57.824 1.00 60.35 C -ATOM 5017 O ASP B 107 49.912 15.022 56.906 1.00 59.54 O -ATOM 5018 CB ASP B 107 49.399 12.207 57.514 1.00 64.07 C -ATOM 5019 CG ASP B 107 50.089 11.778 58.789 1.00 66.28 C -ATOM 5020 OD1 ASP B 107 49.591 10.840 59.440 1.00 69.67 O -ATOM 5021 OD2 ASP B 107 51.118 12.383 59.153 1.00 68.07 O -ATOM 0 H ASP B 107 47.865 13.379 55.730 1.00 63.04 H new -ATOM 0 HA ASP B 107 47.869 13.203 58.676 1.00 61.60 H new -ATOM 0 HB2 ASP B 107 48.863 11.348 57.085 1.00 64.07 H new -ATOM 0 HB3 ASP B 107 50.156 12.514 56.778 1.00 64.07 H new -ATOM 5022 N ASP B 108 49.001 15.392 58.931 1.00 58.45 N -ATOM 5023 CA ASP B 108 49.684 16.664 59.142 1.00 58.35 C -ATOM 5024 C ASP B 108 51.180 16.491 59.388 1.00 60.26 C -ATOM 5025 O ASP B 108 51.966 17.401 59.135 1.00 58.96 O -ATOM 5026 CB ASP B 108 49.078 17.408 60.331 1.00 57.28 C -ATOM 5027 CG ASP B 108 47.680 17.893 60.063 1.00 54.68 C -ATOM 5028 OD1 ASP B 108 47.519 18.777 59.209 1.00 53.83 O -ATOM 5029 OD2 ASP B 108 46.739 17.393 60.709 1.00 55.29 O -ATOM 0 H ASP B 108 48.401 15.119 59.683 1.00 58.45 H new -ATOM 0 HA ASP B 108 49.549 17.244 58.217 1.00 58.35 H new -ATOM 0 HB2 ASP B 108 49.069 16.744 61.208 1.00 57.28 H new -ATOM 0 HB3 ASP B 108 49.717 18.267 60.585 1.00 57.28 H new -ATOM 5030 N ASN B 109 51.580 15.332 59.897 1.00 64.19 N -ATOM 5031 CA ASN B 109 53.000 15.087 60.155 1.00 68.68 C -ATOM 5032 C ASN B 109 53.427 13.764 59.515 1.00 71.18 C -ATOM 5033 O ASN B 109 53.823 12.828 60.204 1.00 71.73 O -ATOM 5034 CB ASN B 109 53.265 15.072 61.672 1.00 67.90 C -ATOM 5035 CG ASN B 109 54.750 14.993 62.012 1.00 68.71 C -ATOM 5036 OD1 ASN B 109 55.566 15.718 61.446 1.00 68.92 O -ATOM 5037 ND2 ASN B 109 55.101 14.118 62.955 1.00 69.53 N -ATOM 0 H ASN B 109 50.971 14.574 60.132 1.00 64.19 H new -ATOM 0 HA ASN B 109 53.595 15.897 59.707 1.00 68.68 H new -ATOM 0 HB2 ASN B 109 52.838 15.980 62.123 1.00 67.90 H new -ATOM 0 HB3 ASN B 109 52.744 14.214 62.122 1.00 67.90 H new -ATOM 0 HD21 ASN B 109 56.060 14.033 63.226 1.00 69.53 H new -ATOM 0 HD22 ASN B 109 54.406 13.547 63.391 1.00 69.53 H new -ATOM 5038 N PRO B 110 53.353 13.675 58.177 1.00 74.10 N -ATOM 5039 CA PRO B 110 53.727 12.456 57.455 1.00 76.45 C -ATOM 5040 C PRO B 110 55.160 12.035 57.711 1.00 79.03 C -ATOM 5041 O PRO B 110 56.028 12.864 58.006 1.00 79.48 O -ATOM 5042 CB PRO B 110 53.510 12.832 55.995 1.00 75.67 C -ATOM 5043 CG PRO B 110 52.509 13.910 56.039 1.00 75.38 C -ATOM 5044 CD PRO B 110 52.936 14.723 57.233 1.00 74.64 C -ATOM 0 HA PRO B 110 53.133 11.588 57.777 1.00 76.45 H new -ATOM 0 HB2 PRO B 110 54.445 13.172 55.525 1.00 75.67 H new -ATOM 0 HB3 PRO B 110 53.149 11.974 55.409 1.00 75.67 H new -ATOM 0 HG2 PRO B 110 52.515 14.508 55.116 1.00 75.38 H new -ATOM 0 HG3 PRO B 110 51.490 13.514 56.160 1.00 75.38 H new -ATOM 0 HD2 PRO B 110 53.759 15.411 56.991 1.00 74.64 H new -ATOM 0 HD3 PRO B 110 52.113 15.334 57.632 1.00 74.64 H new -ATOM 5045 N ASN B 111 55.416 10.740 57.594 1.00 82.39 N -ATOM 5046 CA ASN B 111 56.765 10.236 57.804 1.00 85.30 C -ATOM 5047 C ASN B 111 57.446 10.069 56.451 1.00 86.22 C -ATOM 5048 O ASN B 111 57.541 8.958 55.940 1.00 86.17 O -ATOM 5049 CB ASN B 111 56.716 8.887 58.521 1.00 87.20 C -ATOM 5050 CG ASN B 111 58.094 8.410 58.962 1.00 90.24 C -ATOM 5051 OD1 ASN B 111 58.244 7.312 59.509 1.00 90.76 O -ATOM 5052 ND2 ASN B 111 59.112 9.244 58.731 1.00 91.12 N -ATOM 0 H ASN B 111 54.735 10.045 57.364 1.00 82.39 H new -ATOM 0 HA ASN B 111 57.329 10.948 58.424 1.00 85.30 H new -ATOM 0 HB2 ASN B 111 56.060 8.967 59.401 1.00 87.20 H new -ATOM 0 HB3 ASN B 111 56.268 8.136 57.853 1.00 87.20 H new -ATOM 0 HD21 ASN B 111 60.040 8.988 59.004 1.00 91.12 H new -ATOM 0 HD22 ASN B 111 58.946 10.124 58.285 1.00 91.12 H new -ATOM 5053 N LEU B 112 57.901 11.176 55.874 1.00 87.43 N -ATOM 5054 CA LEU B 112 58.585 11.128 54.596 1.00 88.71 C -ATOM 5055 C LEU B 112 60.015 11.599 54.798 1.00 89.65 C -ATOM 5056 O LEU B 112 60.299 12.389 55.689 1.00 89.28 O -ATOM 5057 CB LEU B 112 57.933 12.027 53.541 1.00 88.81 C -ATOM 5058 CG LEU B 112 56.475 11.846 53.157 1.00 88.52 C -ATOM 5059 CD1 LEU B 112 56.068 10.381 53.260 1.00 87.18 C -ATOM 5060 CD2 LEU B 112 55.634 12.695 54.065 1.00 88.99 C -ATOM 0 H LEU B 112 57.809 12.092 56.264 1.00 87.43 H new -ATOM 0 HA LEU B 112 58.536 10.091 54.233 1.00 88.71 H new -ATOM 0 HB2 LEU B 112 58.050 13.065 53.885 1.00 88.81 H new -ATOM 0 HB3 LEU B 112 58.525 11.925 52.619 1.00 88.81 H new -ATOM 0 HG LEU B 112 56.325 12.158 52.113 1.00 88.52 H new -ATOM 0 HD11 LEU B 112 55.010 10.273 52.978 1.00 87.18 H new -ATOM 0 HD12 LEU B 112 56.691 9.778 52.583 1.00 87.18 H new -ATOM 0 HD13 LEU B 112 56.209 10.033 54.294 1.00 87.18 H new -ATOM 0 HD21 LEU B 112 54.573 12.576 53.800 1.00 88.99 H new -ATOM 0 HD22 LEU B 112 55.789 12.382 55.108 1.00 88.99 H new -ATOM 0 HD23 LEU B 112 55.923 13.750 53.953 1.00 88.99 H new -ATOM 5061 N PRO B 113 60.939 11.127 53.949 1.00 90.93 N -ATOM 5062 CA PRO B 113 62.359 11.503 54.025 1.00 91.39 C -ATOM 5063 C PRO B 113 62.461 13.026 53.943 1.00 91.70 C -ATOM 5064 O PRO B 113 61.764 13.630 53.130 1.00 91.49 O -ATOM 5065 CB PRO B 113 62.946 10.887 52.766 1.00 91.13 C -ATOM 5066 CG PRO B 113 62.029 9.741 52.458 1.00 91.55 C -ATOM 5067 CD PRO B 113 60.671 10.250 52.792 1.00 90.84 C -ATOM 0 HA PRO B 113 62.864 11.173 54.945 1.00 91.39 H new -ATOM 0 HB2 PRO B 113 62.975 11.612 51.939 1.00 91.13 H new -ATOM 0 HB3 PRO B 113 63.978 10.544 52.930 1.00 91.13 H new -ATOM 0 HG2 PRO B 113 62.097 9.446 51.400 1.00 91.55 H new -ATOM 0 HG3 PRO B 113 62.282 8.853 53.056 1.00 91.55 H new -ATOM 0 HD2 PRO B 113 60.222 10.803 51.953 1.00 90.84 H new -ATOM 0 HD3 PRO B 113 59.978 9.434 53.047 1.00 90.84 H new -ATOM 5068 N ARG B 114 63.325 13.653 54.740 1.00 92.34 N -ATOM 5069 CA ARG B 114 63.492 15.117 54.670 1.00 93.26 C -ATOM 5070 C ARG B 114 63.886 15.469 53.238 1.00 93.86 C -ATOM 5071 O ARG B 114 64.428 14.639 52.509 1.00 94.31 O -ATOM 5072 CB ARG B 114 64.605 15.588 55.614 1.00 92.61 C -ATOM 0 H ARG B 114 63.902 13.197 55.418 1.00 92.34 H new -ATOM 0 HA ARG B 114 62.553 15.607 54.967 1.00 93.26 H new -ATOM 5073 N LEU B 115 63.606 16.706 52.852 1.00 94.38 N -ATOM 5074 CA LEU B 115 63.906 17.186 51.520 1.00 94.98 C -ATOM 5075 C LEU B 115 65.243 17.904 51.461 1.00 95.11 C -ATOM 5076 O LEU B 115 65.390 19.010 51.978 1.00 94.68 O -ATOM 5077 CB LEU B 115 62.792 18.116 51.040 1.00 95.25 C -ATOM 5078 CG LEU B 115 61.664 17.451 50.251 1.00 96.40 C -ATOM 5079 CD1 LEU B 115 60.615 18.480 49.839 1.00 96.87 C -ATOM 5080 CD2 LEU B 115 62.270 16.797 49.022 1.00 96.55 C -ATOM 0 H LEU B 115 63.174 17.386 53.444 1.00 94.38 H new -ATOM 0 HA LEU B 115 63.971 16.311 50.857 1.00 94.98 H new -ATOM 0 HB2 LEU B 115 62.355 18.616 51.917 1.00 95.25 H new -ATOM 0 HB3 LEU B 115 63.240 18.900 50.412 1.00 95.25 H new -ATOM 0 HG LEU B 115 61.164 16.697 50.877 1.00 96.40 H new -ATOM 0 HD11 LEU B 115 59.814 17.982 49.274 1.00 96.87 H new -ATOM 0 HD12 LEU B 115 60.190 18.951 50.738 1.00 96.87 H new -ATOM 0 HD13 LEU B 115 61.084 19.250 49.208 1.00 96.87 H new -ATOM 0 HD21 LEU B 115 61.476 16.310 48.436 1.00 96.55 H new -ATOM 0 HD22 LEU B 115 62.764 17.562 48.405 1.00 96.55 H new -ATOM 0 HD23 LEU B 115 63.009 16.044 49.333 1.00 96.55 H new -ATOM 5081 N VAL B 116 66.212 17.260 50.820 1.00 96.14 N -ATOM 5082 CA VAL B 116 67.557 17.792 50.678 1.00 97.10 C -ATOM 5083 C VAL B 116 67.717 18.482 49.337 1.00 97.37 C -ATOM 5084 O VAL B 116 67.373 17.917 48.297 1.00 97.85 O -ATOM 5085 CB VAL B 116 68.605 16.661 50.762 1.00 97.57 C -ATOM 5086 CG1 VAL B 116 68.319 15.600 49.694 1.00 97.59 C -ATOM 5087 CG2 VAL B 116 69.999 17.236 50.575 1.00 98.20 C -ATOM 0 H VAL B 116 66.085 16.366 50.391 1.00 96.14 H new -ATOM 0 HA VAL B 116 67.715 18.511 51.496 1.00 97.10 H new -ATOM 0 HB VAL B 116 68.546 16.187 51.753 1.00 97.57 H new -ATOM 0 HG11 VAL B 116 69.070 14.799 49.762 1.00 97.59 H new -ATOM 0 HG12 VAL B 116 67.317 15.177 49.856 1.00 97.59 H new -ATOM 0 HG13 VAL B 116 68.365 16.061 48.697 1.00 97.59 H new -ATOM 0 HG21 VAL B 116 70.741 16.426 50.636 1.00 98.20 H new -ATOM 0 HG22 VAL B 116 70.067 17.722 49.590 1.00 98.20 H new -ATOM 0 HG23 VAL B 116 70.200 17.977 51.363 1.00 98.20 H new -ATOM 5088 N ARG B 117 68.244 19.700 49.365 1.00 97.32 N -ATOM 5089 CA ARG B 117 68.459 20.466 48.146 1.00 97.66 C -ATOM 5090 C ARG B 117 69.869 20.239 47.629 1.00 97.62 C -ATOM 5091 O ARG B 117 70.837 20.743 48.196 1.00 98.18 O -ATOM 5092 CB ARG B 117 68.240 21.953 48.414 1.00 98.04 C -ATOM 5093 CG ARG B 117 69.012 22.472 49.608 1.00 98.77 C -ATOM 5094 CD ARG B 117 69.030 23.985 49.620 1.00 99.35 C -ATOM 5095 NE ARG B 117 67.690 24.540 49.472 1.00 99.94 N -ATOM 5096 CZ ARG B 117 67.423 25.841 49.440 1.00100.33 C -ATOM 5097 NH1 ARG B 117 68.409 26.723 49.547 1.00100.37 N -ATOM 5098 NH2 ARG B 117 66.173 26.260 49.304 1.00 99.99 N -ATOM 0 H ARG B 117 68.525 20.168 50.203 1.00 97.32 H new -ATOM 0 HA ARG B 117 67.739 20.129 47.386 1.00 97.66 H new -ATOM 0 HB2 ARG B 117 68.533 22.525 47.521 1.00 98.04 H new -ATOM 0 HB3 ARG B 117 67.167 22.134 48.574 1.00 98.04 H new -ATOM 0 HG2 ARG B 117 68.555 22.099 50.536 1.00 98.77 H new -ATOM 0 HG3 ARG B 117 70.043 22.088 49.579 1.00 98.77 H new -ATOM 0 HD2 ARG B 117 69.473 24.340 50.562 1.00 99.35 H new -ATOM 0 HD3 ARG B 117 69.672 24.351 48.805 1.00 99.35 H new -ATOM 0 HE ARG B 117 66.924 23.902 49.389 1.00 99.94 H new -ATOM 0 HH11 ARG B 117 69.352 26.408 49.652 1.00100.37 H new -ATOM 0 HH12 ARG B 117 68.209 27.702 49.523 1.00100.37 H new -ATOM 0 HH21 ARG B 117 65.429 25.596 49.225 1.00 99.99 H new -ATOM 0 HH22 ARG B 117 65.974 27.240 49.280 1.00 99.99 H new -ATOM 5099 N PRO B 118 70.002 19.469 46.543 1.00 97.41 N -ATOM 5100 CA PRO B 118 71.305 19.173 45.947 1.00 97.11 C -ATOM 5101 C PRO B 118 72.077 20.423 45.551 1.00 96.57 C -ATOM 5102 O PRO B 118 71.670 21.542 45.863 1.00 96.02 O -ATOM 5103 CB PRO B 118 70.940 18.317 44.741 1.00 97.62 C -ATOM 5104 CG PRO B 118 69.720 17.591 45.220 1.00 97.29 C -ATOM 5105 CD PRO B 118 68.938 18.699 45.877 1.00 97.15 C -ATOM 0 HA PRO B 118 71.984 18.669 46.650 1.00 97.11 H new -ATOM 0 HB2 PRO B 118 70.730 18.930 43.852 1.00 97.62 H new -ATOM 0 HB3 PRO B 118 71.750 17.624 44.470 1.00 97.62 H new -ATOM 0 HG2 PRO B 118 69.163 17.129 44.391 1.00 97.29 H new -ATOM 0 HG3 PRO B 118 69.970 16.787 45.928 1.00 97.29 H new -ATOM 0 HD2 PRO B 118 68.388 19.306 45.143 1.00 97.15 H new -ATOM 0 HD3 PRO B 118 68.199 18.313 46.594 1.00 97.15 H new -ATOM 5106 N GLU B 119 73.191 20.227 44.855 1.00 96.76 N -ATOM 5107 CA GLU B 119 74.014 21.351 44.424 1.00 96.80 C -ATOM 5108 C GLU B 119 73.298 22.211 43.384 1.00 96.13 C -ATOM 5109 O GLU B 119 72.476 21.720 42.612 1.00 96.52 O -ATOM 5110 CB GLU B 119 75.340 20.843 43.853 1.00 97.28 C -ATOM 0 H GLU B 119 73.536 19.328 44.585 1.00 96.76 H new -ATOM 0 HA GLU B 119 74.208 21.979 45.306 1.00 96.80 H new -ATOM 5111 N VAL B 120 73.618 23.499 43.374 1.00 95.18 N -ATOM 5112 CA VAL B 120 73.017 24.433 42.434 1.00 94.93 C -ATOM 5113 C VAL B 120 73.099 23.921 40.998 1.00 95.19 C -ATOM 5114 O VAL B 120 72.253 24.244 40.161 1.00 95.55 O -ATOM 5115 CB VAL B 120 73.714 25.806 42.515 1.00 94.75 C -ATOM 5116 CG1 VAL B 120 73.162 26.750 41.450 1.00 94.32 C -ATOM 5117 CG2 VAL B 120 73.519 26.388 43.903 1.00 94.39 C -ATOM 0 H VAL B 120 74.281 23.913 43.998 1.00 95.18 H new -ATOM 0 HA VAL B 120 71.958 24.533 42.713 1.00 94.93 H new -ATOM 0 HB VAL B 120 74.790 25.679 42.327 1.00 94.75 H new -ATOM 0 HG11 VAL B 120 73.670 27.723 41.523 1.00 94.32 H new -ATOM 0 HG12 VAL B 120 73.336 26.320 40.453 1.00 94.32 H new -ATOM 0 HG13 VAL B 120 72.082 26.888 41.606 1.00 94.32 H new -ATOM 0 HG21 VAL B 120 74.015 27.368 43.963 1.00 94.39 H new -ATOM 0 HG22 VAL B 120 72.444 26.509 44.103 1.00 94.39 H new -ATOM 0 HG23 VAL B 120 73.956 25.709 44.650 1.00 94.39 H new -ATOM 5118 N ASP B 121 74.121 23.120 40.718 1.00 95.04 N -ATOM 5119 CA ASP B 121 74.319 22.573 39.382 1.00 94.80 C -ATOM 5120 C ASP B 121 73.339 21.449 39.077 1.00 93.87 C -ATOM 5121 O ASP B 121 72.646 21.476 38.058 1.00 94.17 O -ATOM 5122 CB ASP B 121 75.749 22.050 39.233 1.00 96.48 C -ATOM 5123 CG ASP B 121 76.784 23.154 39.300 1.00 97.71 C -ATOM 5124 OD1 ASP B 121 76.827 23.991 38.372 1.00 98.85 O -ATOM 5125 OD2 ASP B 121 77.554 23.188 40.283 1.00 98.26 O -ATOM 0 H ASP B 121 74.811 22.841 41.386 1.00 95.04 H new -ATOM 0 HA ASP B 121 74.140 23.388 38.666 1.00 94.80 H new -ATOM 0 HB2 ASP B 121 75.951 21.315 40.026 1.00 96.48 H new -ATOM 0 HB3 ASP B 121 75.844 21.522 38.273 1.00 96.48 H new -ATOM 5126 N VAL B 122 73.292 20.456 39.960 1.00 92.31 N -ATOM 5127 CA VAL B 122 72.396 19.323 39.782 1.00 90.37 C -ATOM 5128 C VAL B 122 71.016 19.838 39.403 1.00 89.69 C -ATOM 5129 O VAL B 122 70.436 19.417 38.402 1.00 89.56 O -ATOM 5130 CB VAL B 122 72.270 18.497 41.079 1.00 89.50 C -ATOM 5131 CG1 VAL B 122 71.465 17.238 40.815 1.00 88.68 C -ATOM 5132 CG2 VAL B 122 73.643 18.154 41.612 1.00 89.13 C -ATOM 0 H VAL B 122 73.852 20.416 40.787 1.00 92.31 H new -ATOM 0 HA VAL B 122 72.809 18.679 38.992 1.00 90.37 H new -ATOM 0 HB VAL B 122 71.744 19.094 41.838 1.00 89.50 H new -ATOM 0 HG11 VAL B 122 71.380 16.655 41.744 1.00 88.68 H new -ATOM 0 HG12 VAL B 122 70.460 17.512 40.461 1.00 88.68 H new -ATOM 0 HG13 VAL B 122 71.971 16.633 40.048 1.00 88.68 H new -ATOM 0 HG21 VAL B 122 73.542 17.566 42.536 1.00 89.13 H new -ATOM 0 HG22 VAL B 122 74.192 17.566 40.862 1.00 89.13 H new -ATOM 0 HG23 VAL B 122 74.196 19.081 41.827 1.00 89.13 H new -ATOM 5133 N MET B 123 70.512 20.772 40.204 1.00 89.00 N -ATOM 5134 CA MET B 123 69.194 21.351 39.989 1.00 88.66 C -ATOM 5135 C MET B 123 69.054 22.088 38.661 1.00 87.86 C -ATOM 5136 O MET B 123 68.106 21.845 37.911 1.00 88.15 O -ATOM 5137 CB MET B 123 68.849 22.299 41.133 1.00 89.94 C -ATOM 5138 CG MET B 123 69.050 21.708 42.513 1.00 90.87 C -ATOM 5139 SD MET B 123 68.508 22.849 43.802 1.00 91.78 S -ATOM 5140 CE MET B 123 67.166 21.928 44.492 1.00 92.40 C -ATOM 0 H MET B 123 70.994 21.138 41.000 1.00 89.00 H new -ATOM 0 HA MET B 123 68.491 20.505 39.957 1.00 88.66 H new -ATOM 0 HB2 MET B 123 69.466 23.205 41.042 1.00 89.94 H new -ATOM 0 HB3 MET B 123 67.800 22.612 41.030 1.00 89.94 H new -ATOM 0 HG2 MET B 123 68.490 20.765 42.596 1.00 90.87 H new -ATOM 0 HG3 MET B 123 70.113 21.465 42.659 1.00 90.87 H new -ATOM 0 HE1 MET B 123 66.713 22.500 45.315 1.00 92.40 H new -ATOM 0 HE2 MET B 123 66.410 21.743 43.715 1.00 92.40 H new -ATOM 0 HE3 MET B 123 67.539 20.967 44.876 1.00 92.40 H new -ATOM 5141 N CYS B 124 69.975 23.001 38.372 1.00 86.57 N -ATOM 5142 CA CYS B 124 69.912 23.732 37.117 1.00 85.46 C -ATOM 5143 C CYS B 124 69.874 22.744 35.963 1.00 84.46 C -ATOM 5144 O CYS B 124 69.131 22.925 34.997 1.00 84.08 O -ATOM 5145 CB CYS B 124 71.115 24.652 36.977 1.00 86.22 C -ATOM 5146 SG CYS B 124 70.939 26.172 37.950 1.00 88.24 S -ATOM 0 H CYS B 124 70.743 23.243 38.965 1.00 86.57 H new -ATOM 0 HA CYS B 124 69.001 24.349 37.104 1.00 85.46 H new -ATOM 0 HB2 CYS B 124 72.021 24.117 37.298 1.00 86.22 H new -ATOM 0 HB3 CYS B 124 71.253 24.912 35.917 1.00 86.22 H new -ATOM 5147 N THR B 125 70.676 21.692 36.072 1.00 83.21 N -ATOM 5148 CA THR B 125 70.717 20.666 35.039 1.00 82.34 C -ATOM 5149 C THR B 125 69.324 20.076 34.886 1.00 81.26 C -ATOM 5150 O THR B 125 68.740 20.108 33.803 1.00 81.65 O -ATOM 5151 CB THR B 125 71.701 19.533 35.407 1.00 82.16 C -ATOM 5152 OG1 THR B 125 73.030 20.062 35.480 1.00 81.65 O -ATOM 5153 CG2 THR B 125 71.656 18.423 34.367 1.00 80.79 C -ATOM 0 H THR B 125 71.290 21.531 36.844 1.00 83.21 H new -ATOM 0 HA THR B 125 71.058 21.128 34.101 1.00 82.34 H new -ATOM 0 HB THR B 125 71.408 19.115 36.382 1.00 82.16 H new -ATOM 0 HG1 THR B 125 73.128 20.603 36.315 1.00 81.65 H new -ATOM 0 HG21 THR B 125 72.363 17.628 34.648 1.00 80.79 H new -ATOM 0 HG22 THR B 125 70.639 18.008 34.317 1.00 80.79 H new -ATOM 0 HG23 THR B 125 71.934 18.830 33.384 1.00 80.79 H new -ATOM 5154 N ALA B 126 68.796 19.545 35.981 1.00 79.88 N -ATOM 5155 CA ALA B 126 67.470 18.946 35.977 1.00 79.21 C -ATOM 5156 C ALA B 126 66.419 19.929 35.470 1.00 78.74 C -ATOM 5157 O ALA B 126 65.487 19.555 34.751 1.00 78.57 O -ATOM 5158 CB ALA B 126 67.111 18.483 37.378 1.00 78.66 C -ATOM 0 H ALA B 126 69.259 19.518 36.867 1.00 79.88 H new -ATOM 0 HA ALA B 126 67.486 18.083 35.295 1.00 79.21 H new -ATOM 0 HB1 ALA B 126 66.108 18.031 37.370 1.00 78.66 H new -ATOM 0 HB2 ALA B 126 67.845 17.738 37.718 1.00 78.66 H new -ATOM 0 HB3 ALA B 126 67.119 19.344 38.063 1.00 78.66 H new -ATOM 5159 N PHE B 127 66.573 21.192 35.845 1.00 78.00 N -ATOM 5160 CA PHE B 127 65.621 22.204 35.436 1.00 78.07 C -ATOM 5161 C PHE B 127 65.562 22.359 33.929 1.00 79.05 C -ATOM 5162 O PHE B 127 64.491 22.580 33.366 1.00 79.16 O -ATOM 5163 CB PHE B 127 65.966 23.549 36.067 1.00 76.85 C -ATOM 5164 CG PHE B 127 65.076 24.667 35.619 1.00 76.61 C -ATOM 5165 CD1 PHE B 127 63.700 24.585 35.789 1.00 76.47 C -ATOM 5166 CD2 PHE B 127 65.612 25.800 35.016 1.00 76.54 C -ATOM 5167 CE1 PHE B 127 62.868 25.613 35.365 1.00 76.67 C -ATOM 5168 CE2 PHE B 127 64.788 26.835 34.587 1.00 77.02 C -ATOM 5169 CZ PHE B 127 63.412 26.741 34.763 1.00 76.77 C -ATOM 0 H PHE B 127 67.325 21.526 36.413 1.00 78.00 H new -ATOM 0 HA PHE B 127 64.633 21.870 35.785 1.00 78.07 H new -ATOM 0 HB2 PHE B 127 65.904 23.458 37.161 1.00 76.85 H new -ATOM 0 HB3 PHE B 127 67.009 23.802 35.824 1.00 76.85 H new -ATOM 0 HD1 PHE B 127 63.264 23.695 36.265 1.00 76.47 H new -ATOM 0 HD2 PHE B 127 66.700 25.878 34.877 1.00 76.54 H new -ATOM 0 HE1 PHE B 127 61.780 25.534 35.506 1.00 76.67 H new -ATOM 0 HE2 PHE B 127 65.224 27.725 34.110 1.00 77.02 H new -ATOM 0 HZ PHE B 127 62.756 27.557 34.427 1.00 76.77 H new -ATOM 5170 N HIS B 128 66.709 22.246 33.269 1.00 79.89 N -ATOM 5171 CA HIS B 128 66.746 22.400 31.822 1.00 80.21 C -ATOM 5172 C HIS B 128 66.437 21.125 31.047 1.00 79.28 C -ATOM 5173 O HIS B 128 65.809 21.178 29.988 1.00 78.48 O -ATOM 5174 CB HIS B 128 68.088 22.996 31.404 1.00 82.13 C -ATOM 5175 CG HIS B 128 68.202 24.461 31.697 1.00 84.53 C -ATOM 5176 ND1 HIS B 128 67.340 25.395 31.159 1.00 85.85 N -ATOM 5177 CD2 HIS B 128 69.062 25.154 32.482 1.00 85.44 C -ATOM 5178 CE1 HIS B 128 67.665 26.598 31.598 1.00 86.57 C -ATOM 5179 NE2 HIS B 128 68.707 26.480 32.403 1.00 86.95 N -ATOM 0 H HIS B 128 67.593 22.055 33.696 1.00 79.89 H new -ATOM 0 HA HIS B 128 65.932 23.091 31.557 1.00 80.21 H new -ATOM 0 HB2 HIS B 128 68.897 22.461 31.924 1.00 82.13 H new -ATOM 0 HB3 HIS B 128 68.234 22.832 30.326 1.00 82.13 H new -ATOM 0 HD2 HIS B 128 69.890 24.734 33.072 1.00 85.44 H new -ATOM 0 HE1 HIS B 128 67.155 27.538 31.338 1.00 86.57 H new -ATOM 0 HE2 HIS B 128 69.163 27.233 32.877 1.00 86.95 H new -ATOM 5180 N ASP B 129 66.854 19.979 31.574 1.00 78.23 N -ATOM 5181 CA ASP B 129 66.567 18.722 30.899 1.00 77.71 C -ATOM 5182 C ASP B 129 65.067 18.599 30.696 1.00 77.45 C -ATOM 5183 O ASP B 129 64.596 18.471 29.569 1.00 78.69 O -ATOM 5184 CB ASP B 129 67.062 17.535 31.718 1.00 78.25 C -ATOM 5185 CG ASP B 129 68.566 17.436 31.735 1.00 79.75 C -ATOM 5186 OD1 ASP B 129 69.214 18.151 30.938 1.00 80.64 O -ATOM 5187 OD2 ASP B 129 69.104 16.640 32.533 1.00 79.72 O -ATOM 0 H ASP B 129 67.369 19.897 32.428 1.00 78.23 H new -ATOM 0 HA ASP B 129 67.088 18.717 29.930 1.00 77.71 H new -ATOM 0 HB2 ASP B 129 66.692 17.625 32.750 1.00 78.25 H new -ATOM 0 HB3 ASP B 129 66.641 16.607 31.305 1.00 78.25 H new -ATOM 5188 N ASN B 130 64.319 18.639 31.793 1.00 76.63 N -ATOM 5189 CA ASN B 130 62.864 18.535 31.740 1.00 75.18 C -ATOM 5190 C ASN B 130 62.297 19.451 32.824 1.00 75.62 C -ATOM 5191 O ASN B 130 62.083 19.032 33.966 1.00 75.47 O -ATOM 5192 CB ASN B 130 62.429 17.085 31.993 1.00 72.83 C -ATOM 5193 CG ASN B 130 60.967 16.836 31.649 1.00 70.75 C -ATOM 5194 OD1 ASN B 130 60.156 17.759 31.600 1.00 68.18 O -ATOM 5195 ND2 ASN B 130 60.624 15.573 31.430 1.00 70.52 N -ATOM 0 H ASN B 130 64.690 18.741 32.716 1.00 76.63 H new -ATOM 0 HA ASN B 130 62.491 18.833 30.749 1.00 75.18 H new -ATOM 0 HB2 ASN B 130 63.061 16.409 31.398 1.00 72.83 H new -ATOM 0 HB3 ASN B 130 62.599 16.836 33.051 1.00 72.83 H new -ATOM 0 HD21 ASN B 130 59.675 15.343 31.215 1.00 70.52 H new -ATOM 0 HD22 ASN B 130 61.315 14.852 31.479 1.00 70.52 H new -ATOM 5196 N GLU B 131 62.057 20.707 32.465 1.00 75.61 N -ATOM 5197 CA GLU B 131 61.529 21.663 33.426 1.00 76.02 C -ATOM 5198 C GLU B 131 60.039 21.505 33.635 1.00 74.96 C -ATOM 5199 O GLU B 131 59.476 22.100 34.542 1.00 74.85 O -ATOM 5200 CB GLU B 131 61.819 23.097 32.987 1.00 76.94 C -ATOM 5201 CG GLU B 131 60.997 23.582 31.817 1.00 76.85 C -ATOM 5202 CD GLU B 131 61.143 25.070 31.634 1.00 78.36 C -ATOM 5203 OE1 GLU B 131 62.284 25.522 31.383 1.00 78.22 O -ATOM 5204 OE2 GLU B 131 60.120 25.783 31.757 1.00 78.22 O -ATOM 0 H GLU B 131 62.214 21.074 31.548 1.00 75.61 H new -ATOM 0 HA GLU B 131 62.037 21.454 34.379 1.00 76.02 H new -ATOM 0 HB2 GLU B 131 61.646 23.768 33.841 1.00 76.94 H new -ATOM 0 HB3 GLU B 131 62.885 23.177 32.726 1.00 76.94 H new -ATOM 0 HG2 GLU B 131 61.315 23.063 30.901 1.00 76.85 H new -ATOM 0 HG3 GLU B 131 59.938 23.331 31.978 1.00 76.85 H new -ATOM 5205 N GLU B 132 59.397 20.717 32.788 1.00 74.82 N -ATOM 5206 CA GLU B 132 57.966 20.506 32.927 1.00 75.22 C -ATOM 5207 C GLU B 132 57.769 19.516 34.071 1.00 73.30 C -ATOM 5208 O GLU B 132 56.818 19.626 34.843 1.00 72.33 O -ATOM 5209 CB GLU B 132 57.377 19.961 31.620 1.00 78.23 C -ATOM 5210 CG GLU B 132 57.780 20.761 30.363 1.00 82.64 C -ATOM 5211 CD GLU B 132 57.227 22.178 30.346 1.00 85.32 C -ATOM 5212 OE1 GLU B 132 57.533 22.959 31.272 1.00 87.90 O -ATOM 5213 OE2 GLU B 132 56.484 22.515 29.401 1.00 86.62 O -ATOM 0 H GLU B 132 59.825 20.231 32.026 1.00 74.82 H new -ATOM 0 HA GLU B 132 57.447 21.451 33.145 1.00 75.22 H new -ATOM 0 HB2 GLU B 132 57.697 18.916 31.494 1.00 78.23 H new -ATOM 0 HB3 GLU B 132 56.280 19.954 31.700 1.00 78.23 H new -ATOM 0 HG2 GLU B 132 58.877 20.803 30.300 1.00 82.64 H new -ATOM 0 HG3 GLU B 132 57.427 20.227 29.469 1.00 82.64 H new -ATOM 5214 N THR B 133 58.689 18.563 34.186 1.00 70.75 N -ATOM 5215 CA THR B 133 58.626 17.565 35.246 1.00 69.62 C -ATOM 5216 C THR B 133 59.294 18.108 36.516 1.00 68.79 C -ATOM 5217 O THR B 133 59.056 17.617 37.626 1.00 68.00 O -ATOM 5218 CB THR B 133 59.319 16.251 34.809 1.00 69.17 C -ATOM 5219 OG1 THR B 133 58.601 15.687 33.704 1.00 70.51 O -ATOM 5220 CG2 THR B 133 59.340 15.238 35.948 1.00 68.82 C -ATOM 0 H THR B 133 59.471 18.464 33.570 1.00 70.75 H new -ATOM 0 HA THR B 133 57.568 17.348 35.454 1.00 69.62 H new -ATOM 0 HB THR B 133 60.355 16.483 34.522 1.00 69.17 H new -ATOM 0 HG1 THR B 133 59.045 14.839 33.416 1.00 70.51 H new -ATOM 0 HG21 THR B 133 59.837 14.316 35.611 1.00 68.82 H new -ATOM 0 HG22 THR B 133 59.890 15.658 36.803 1.00 68.82 H new -ATOM 0 HG23 THR B 133 58.309 15.007 36.253 1.00 68.82 H new -ATOM 5221 N PHE B 134 60.120 19.134 36.339 1.00 66.93 N -ATOM 5222 CA PHE B 134 60.828 19.759 37.444 1.00 64.87 C -ATOM 5223 C PHE B 134 59.855 20.513 38.354 1.00 64.70 C -ATOM 5224 O PHE B 134 59.921 20.401 39.584 1.00 64.02 O -ATOM 5225 CB PHE B 134 61.876 20.728 36.902 1.00 64.15 C -ATOM 5226 CG PHE B 134 62.827 21.227 37.940 1.00 63.78 C -ATOM 5227 CD1 PHE B 134 63.761 20.366 38.509 1.00 63.28 C -ATOM 5228 CD2 PHE B 134 62.783 22.553 38.360 1.00 63.76 C -ATOM 5229 CE1 PHE B 134 64.645 20.817 39.487 1.00 64.46 C -ATOM 5230 CE2 PHE B 134 63.658 23.021 39.335 1.00 64.12 C -ATOM 5231 CZ PHE B 134 64.595 22.152 39.904 1.00 65.04 C -ATOM 0 H PHE B 134 60.311 19.544 35.447 1.00 66.93 H new -ATOM 0 HA PHE B 134 61.321 18.971 38.032 1.00 64.87 H new -ATOM 0 HB2 PHE B 134 62.446 20.229 36.105 1.00 64.15 H new -ATOM 0 HB3 PHE B 134 61.365 21.587 36.442 1.00 64.15 H new -ATOM 0 HD1 PHE B 134 63.802 19.316 38.182 1.00 63.28 H new -ATOM 0 HD2 PHE B 134 62.047 23.239 37.916 1.00 63.76 H new -ATOM 0 HE1 PHE B 134 65.379 20.127 39.929 1.00 64.46 H new -ATOM 0 HE2 PHE B 134 63.613 24.072 39.658 1.00 64.12 H new -ATOM 0 HZ PHE B 134 65.289 22.516 40.676 1.00 65.04 H new -ATOM 5232 N LEU B 135 58.961 21.285 37.743 1.00 63.53 N -ATOM 5233 CA LEU B 135 57.975 22.048 38.494 1.00 63.46 C -ATOM 5234 C LEU B 135 56.866 21.146 39.019 1.00 63.83 C -ATOM 5235 O LEU B 135 56.333 21.377 40.099 1.00 63.13 O -ATOM 5236 CB LEU B 135 57.382 23.158 37.630 1.00 62.31 C -ATOM 5237 CG LEU B 135 58.362 24.274 37.275 1.00 63.21 C -ATOM 5238 CD1 LEU B 135 57.617 25.394 36.575 1.00 63.52 C -ATOM 5239 CD2 LEU B 135 59.041 24.794 38.537 1.00 63.11 C -ATOM 0 H LEU B 135 58.902 21.395 36.751 1.00 63.53 H new -ATOM 0 HA LEU B 135 58.488 22.503 39.355 1.00 63.46 H new -ATOM 0 HB2 LEU B 135 56.997 22.715 36.699 1.00 62.31 H new -ATOM 0 HB3 LEU B 135 56.522 23.596 38.157 1.00 62.31 H new -ATOM 0 HG LEU B 135 59.137 23.881 36.600 1.00 63.21 H new -ATOM 0 HD11 LEU B 135 58.321 26.199 36.318 1.00 63.52 H new -ATOM 0 HD12 LEU B 135 57.152 25.007 35.656 1.00 63.52 H new -ATOM 0 HD13 LEU B 135 56.837 25.789 37.242 1.00 63.52 H new -ATOM 0 HD21 LEU B 135 59.744 25.597 38.271 1.00 63.11 H new -ATOM 0 HD22 LEU B 135 58.281 25.187 39.228 1.00 63.11 H new -ATOM 0 HD23 LEU B 135 59.589 23.974 39.024 1.00 63.11 H new -ATOM 5240 N LYS B 136 56.509 20.121 38.256 1.00 64.46 N -ATOM 5241 CA LYS B 136 55.484 19.199 38.716 1.00 64.59 C -ATOM 5242 C LYS B 136 55.998 18.514 39.979 1.00 64.86 C -ATOM 5243 O LYS B 136 55.220 18.168 40.868 1.00 65.35 O -ATOM 5244 CB LYS B 136 55.165 18.155 37.640 1.00 63.41 C -ATOM 5245 CG LYS B 136 54.209 18.654 36.569 1.00 63.81 C -ATOM 5246 CD LYS B 136 54.186 17.740 35.347 1.00 63.68 C -ATOM 5247 CE LYS B 136 53.273 18.300 34.260 1.00 63.69 C -ATOM 5248 NZ LYS B 136 53.372 17.540 32.986 1.00 64.32 N -ATOM 0 H LYS B 136 56.896 19.916 37.357 1.00 64.46 H new -ATOM 0 HA LYS B 136 54.556 19.750 38.928 1.00 64.59 H new -ATOM 0 HB2 LYS B 136 56.103 17.836 37.162 1.00 63.41 H new -ATOM 0 HB3 LYS B 136 54.731 17.266 38.121 1.00 63.41 H new -ATOM 0 HG2 LYS B 136 53.195 18.727 36.990 1.00 63.81 H new -ATOM 0 HG3 LYS B 136 54.503 19.668 36.261 1.00 63.81 H new -ATOM 0 HD2 LYS B 136 55.206 17.625 34.951 1.00 63.68 H new -ATOM 0 HD3 LYS B 136 53.840 16.738 35.641 1.00 63.68 H new -ATOM 0 HE2 LYS B 136 52.232 18.281 34.615 1.00 63.69 H new -ATOM 0 HE3 LYS B 136 53.531 19.353 34.076 1.00 63.69 H new -ATOM 0 HZ1 LYS B 136 52.758 17.944 32.308 1.00 64.32 H new -ATOM 0 HZ2 LYS B 136 54.312 17.577 32.647 1.00 64.32 H new -ATOM 0 HZ3 LYS B 136 53.113 16.587 33.145 1.00 64.32 H new -ATOM 5249 N LYS B 137 57.312 18.329 40.063 1.00 64.81 N -ATOM 5250 CA LYS B 137 57.893 17.680 41.230 1.00 65.46 C -ATOM 5251 C LYS B 137 57.820 18.607 42.440 1.00 63.64 C -ATOM 5252 O LYS B 137 57.639 18.158 43.566 1.00 62.53 O -ATOM 5253 CB LYS B 137 59.346 17.273 40.959 1.00 67.34 C -ATOM 5254 CG LYS B 137 59.871 16.283 41.990 1.00 71.09 C -ATOM 5255 CD LYS B 137 61.117 15.555 41.526 1.00 74.20 C -ATOM 5256 CE LYS B 137 61.457 14.415 42.480 1.00 74.81 C -ATOM 5257 NZ LYS B 137 62.699 13.695 42.076 1.00 77.79 N -ATOM 0 H LYS B 137 57.970 18.608 39.364 1.00 64.81 H new -ATOM 0 HA LYS B 137 57.314 16.770 41.444 1.00 65.46 H new -ATOM 0 HB2 LYS B 137 59.419 16.827 39.956 1.00 67.34 H new -ATOM 0 HB3 LYS B 137 59.982 18.171 40.959 1.00 67.34 H new -ATOM 0 HG2 LYS B 137 60.092 16.818 42.926 1.00 71.09 H new -ATOM 0 HG3 LYS B 137 59.086 15.547 42.218 1.00 71.09 H new -ATOM 0 HD2 LYS B 137 60.961 15.158 40.512 1.00 74.20 H new -ATOM 0 HD3 LYS B 137 61.961 16.259 41.470 1.00 74.20 H new -ATOM 0 HE2 LYS B 137 61.581 14.815 43.497 1.00 74.81 H new -ATOM 0 HE3 LYS B 137 60.618 13.705 42.514 1.00 74.81 H new -ATOM 0 HZ1 LYS B 137 62.884 12.958 42.726 1.00 77.79 H new -ATOM 0 HZ2 LYS B 137 62.579 13.309 41.161 1.00 77.79 H new -ATOM 0 HZ3 LYS B 137 63.468 14.334 42.069 1.00 77.79 H new -ATOM 5258 N TYR B 138 57.970 19.903 42.192 1.00 61.91 N -ATOM 5259 CA TYR B 138 57.895 20.894 43.247 1.00 60.81 C -ATOM 5260 C TYR B 138 56.512 20.785 43.897 1.00 59.85 C -ATOM 5261 O TYR B 138 56.403 20.519 45.092 1.00 60.25 O -ATOM 5262 CB TYR B 138 58.095 22.301 42.673 1.00 61.61 C -ATOM 5263 CG TYR B 138 57.926 23.415 43.692 1.00 64.18 C -ATOM 5264 CD1 TYR B 138 58.889 23.647 44.676 1.00 64.37 C -ATOM 5265 CD2 TYR B 138 56.792 24.222 43.683 1.00 64.13 C -ATOM 5266 CE1 TYR B 138 58.723 24.656 45.626 1.00 64.43 C -ATOM 5267 CE2 TYR B 138 56.616 25.229 44.626 1.00 65.58 C -ATOM 5268 CZ TYR B 138 57.582 25.440 45.595 1.00 65.68 C -ATOM 5269 OH TYR B 138 57.387 26.423 46.540 1.00 65.38 O -ATOM 0 H TYR B 138 58.141 20.281 41.282 1.00 61.91 H new -ATOM 0 HA TYR B 138 58.685 20.715 43.991 1.00 60.81 H new -ATOM 0 HB2 TYR B 138 59.102 22.368 42.236 1.00 61.61 H new -ATOM 0 HB3 TYR B 138 57.378 22.456 41.853 1.00 61.61 H new -ATOM 0 HD1 TYR B 138 59.795 23.023 44.703 1.00 64.37 H new -ATOM 0 HD2 TYR B 138 56.021 24.060 42.916 1.00 64.13 H new -ATOM 0 HE1 TYR B 138 59.492 24.827 46.393 1.00 64.43 H new -ATOM 0 HE2 TYR B 138 55.712 25.856 44.602 1.00 65.58 H new -ATOM 0 HH TYR B 138 58.272 26.777 46.842 1.00 65.38 H new -ATOM 5270 N LEU B 139 55.459 20.972 43.108 1.00 57.07 N -ATOM 5271 CA LEU B 139 54.100 20.884 43.625 1.00 55.46 C -ATOM 5272 C LEU B 139 53.814 19.575 44.364 1.00 54.81 C -ATOM 5273 O LEU B 139 53.321 19.583 45.490 1.00 55.64 O -ATOM 5274 CB LEU B 139 53.098 21.054 42.490 1.00 55.04 C -ATOM 5275 CG LEU B 139 53.194 22.378 41.729 1.00 56.75 C -ATOM 5276 CD1 LEU B 139 52.341 22.288 40.465 1.00 56.94 C -ATOM 5277 CD2 LEU B 139 52.738 23.532 42.616 1.00 54.62 C -ATOM 0 H LEU B 139 55.520 21.180 42.132 1.00 57.07 H new -ATOM 0 HA LEU B 139 53.995 21.697 44.359 1.00 55.46 H new -ATOM 0 HB2 LEU B 139 53.234 20.229 41.776 1.00 55.04 H new -ATOM 0 HB3 LEU B 139 52.082 20.959 42.902 1.00 55.04 H new -ATOM 0 HG LEU B 139 54.239 22.568 41.443 1.00 56.75 H new -ATOM 0 HD11 LEU B 139 52.404 23.236 39.911 1.00 56.94 H new -ATOM 0 HD12 LEU B 139 52.710 21.468 39.831 1.00 56.94 H new -ATOM 0 HD13 LEU B 139 51.294 22.094 40.742 1.00 56.94 H new -ATOM 0 HD21 LEU B 139 52.812 24.476 42.057 1.00 54.62 H new -ATOM 0 HD22 LEU B 139 51.694 23.369 42.923 1.00 54.62 H new -ATOM 0 HD23 LEU B 139 53.378 23.584 43.509 1.00 54.62 H new -ATOM 5278 N TYR B 140 54.105 18.447 43.732 1.00 54.12 N -ATOM 5279 CA TYR B 140 53.872 17.155 44.364 1.00 52.43 C -ATOM 5280 C TYR B 140 54.573 17.080 45.725 1.00 52.41 C -ATOM 5281 O TYR B 140 53.961 16.734 46.736 1.00 50.83 O -ATOM 5282 CB TYR B 140 54.383 16.039 43.445 1.00 51.56 C -ATOM 5283 CG TYR B 140 54.632 14.707 44.127 1.00 48.83 C -ATOM 5284 CD1 TYR B 140 53.585 13.827 44.399 1.00 48.06 C -ATOM 5285 CD2 TYR B 140 55.926 14.331 44.501 1.00 48.06 C -ATOM 5286 CE1 TYR B 140 53.822 12.594 45.032 1.00 48.46 C -ATOM 5287 CE2 TYR B 140 56.177 13.108 45.134 1.00 47.41 C -ATOM 5288 CZ TYR B 140 55.123 12.250 45.395 1.00 47.97 C -ATOM 5289 OH TYR B 140 55.375 11.055 46.026 1.00 48.96 O -ATOM 0 H TYR B 140 54.491 18.400 42.811 1.00 54.12 H new -ATOM 0 HA TYR B 140 52.792 17.030 44.529 1.00 52.43 H new -ATOM 0 HB2 TYR B 140 53.653 15.888 42.636 1.00 51.56 H new -ATOM 0 HB3 TYR B 140 55.320 16.373 42.974 1.00 51.56 H new -ATOM 0 HD1 TYR B 140 52.559 14.101 44.114 1.00 48.06 H new -ATOM 0 HD2 TYR B 140 56.765 15.011 44.293 1.00 48.06 H new -ATOM 0 HE1 TYR B 140 52.988 11.907 45.239 1.00 48.46 H new -ATOM 0 HE2 TYR B 140 57.202 12.832 45.421 1.00 47.41 H new -ATOM 0 HH TYR B 140 54.683 10.384 45.760 1.00 48.96 H new -ATOM 5290 N GLU B 141 55.855 17.428 45.743 1.00 53.08 N -ATOM 5291 CA GLU B 141 56.655 17.370 46.965 1.00 54.65 C -ATOM 5292 C GLU B 141 56.203 18.332 48.072 1.00 54.99 C -ATOM 5293 O GLU B 141 56.421 18.063 49.258 1.00 55.71 O -ATOM 5294 CB GLU B 141 58.138 17.607 46.633 1.00 54.33 C -ATOM 0 H GLU B 141 56.356 17.748 44.939 1.00 53.08 H new -ATOM 0 HA GLU B 141 56.504 16.359 47.372 1.00 54.65 H new -ATOM 5295 N ILE B 142 55.581 19.443 47.693 1.00 53.51 N -ATOM 5296 CA ILE B 142 55.106 20.405 48.670 1.00 53.20 C -ATOM 5297 C ILE B 142 53.696 20.025 49.109 1.00 53.05 C -ATOM 5298 O ILE B 142 53.369 20.066 50.295 1.00 53.07 O -ATOM 5299 CB ILE B 142 55.080 21.845 48.088 1.00 54.28 C -ATOM 5300 CG1 ILE B 142 56.485 22.255 47.629 1.00 53.28 C -ATOM 5301 CG2 ILE B 142 54.538 22.829 49.135 1.00 52.78 C -ATOM 5302 CD1 ILE B 142 57.531 22.245 48.715 1.00 53.93 C -ATOM 0 H ILE B 142 55.400 19.690 46.741 1.00 53.51 H new -ATOM 0 HA ILE B 142 55.797 20.388 49.526 1.00 53.20 H new -ATOM 0 HB ILE B 142 54.411 21.867 47.215 1.00 54.28 H new -ATOM 0 HG12 ILE B 142 56.805 21.577 46.824 1.00 53.28 H new -ATOM 0 HG13 ILE B 142 56.434 23.265 47.197 1.00 53.28 H new -ATOM 0 HG21 ILE B 142 54.524 23.844 48.712 1.00 52.78 H new -ATOM 0 HG22 ILE B 142 53.516 22.537 49.419 1.00 52.78 H new -ATOM 0 HG23 ILE B 142 55.185 22.812 50.025 1.00 52.78 H new -ATOM 0 HD11 ILE B 142 58.500 22.551 48.294 1.00 53.93 H new -ATOM 0 HD12 ILE B 142 57.240 22.946 49.511 1.00 53.93 H new -ATOM 0 HD13 ILE B 142 57.617 21.231 49.133 1.00 53.93 H new -ATOM 5303 N ALA B 143 52.872 19.630 48.145 1.00 52.87 N -ATOM 5304 CA ALA B 143 51.488 19.263 48.417 1.00 52.55 C -ATOM 5305 C ALA B 143 51.285 18.093 49.375 1.00 53.64 C -ATOM 5306 O ALA B 143 50.356 18.114 50.185 1.00 55.23 O -ATOM 5307 CB ALA B 143 50.777 18.976 47.119 1.00 51.36 C -ATOM 0 H ALA B 143 53.135 19.557 47.183 1.00 52.87 H new -ATOM 0 HA ALA B 143 51.062 20.134 48.936 1.00 52.55 H new -ATOM 0 HB1 ALA B 143 49.733 18.699 47.326 1.00 51.36 H new -ATOM 0 HB2 ALA B 143 50.799 19.873 46.482 1.00 51.36 H new -ATOM 0 HB3 ALA B 143 51.280 18.146 46.601 1.00 51.36 H new -ATOM 5308 N ARG B 144 52.135 17.073 49.294 1.00 53.65 N -ATOM 5309 CA ARG B 144 51.972 15.913 50.164 1.00 54.01 C -ATOM 5310 C ARG B 144 52.518 16.087 51.586 1.00 53.83 C -ATOM 5311 O ARG B 144 52.114 15.371 52.505 1.00 52.45 O -ATOM 5312 CB ARG B 144 52.597 14.675 49.521 1.00 54.18 C -ATOM 5313 CG ARG B 144 54.098 14.719 49.371 1.00 54.99 C -ATOM 5314 CD ARG B 144 54.614 13.359 48.924 1.00 57.86 C -ATOM 5315 NE ARG B 144 56.042 13.376 48.640 1.00 58.75 N -ATOM 5316 CZ ARG B 144 56.798 12.283 48.621 1.00 61.69 C -ATOM 5317 NH1 ARG B 144 56.248 11.099 48.876 1.00 60.70 N -ATOM 5318 NH2 ARG B 144 58.099 12.374 48.353 1.00 61.54 N -ATOM 0 H ARG B 144 52.910 17.026 48.664 1.00 53.65 H new -ATOM 0 HA ARG B 144 50.884 15.791 50.275 1.00 54.01 H new -ATOM 0 HB2 ARG B 144 52.330 13.794 50.124 1.00 54.18 H new -ATOM 0 HB3 ARG B 144 52.149 14.532 48.527 1.00 54.18 H new -ATOM 0 HG2 ARG B 144 54.380 15.488 48.636 1.00 54.99 H new -ATOM 0 HG3 ARG B 144 54.563 15.002 50.327 1.00 54.99 H new -ATOM 0 HD2 ARG B 144 54.407 12.615 49.708 1.00 57.86 H new -ATOM 0 HD3 ARG B 144 54.067 13.039 48.025 1.00 57.86 H new -ATOM 0 HE ARG B 144 56.477 14.256 48.449 1.00 58.75 H new -ATOM 0 HH11 ARG B 144 55.271 11.035 49.080 1.00 60.70 H new -ATOM 0 HH12 ARG B 144 56.811 10.273 48.863 1.00 60.70 H new -ATOM 0 HH21 ARG B 144 58.510 13.266 48.165 1.00 61.54 H new -ATOM 0 HH22 ARG B 144 58.666 11.550 48.339 1.00 61.54 H new -ATOM 5319 N ARG B 145 53.443 17.026 51.758 1.00 53.21 N -ATOM 5320 CA ARG B 145 54.002 17.296 53.070 1.00 53.25 C -ATOM 5321 C ARG B 145 53.162 18.369 53.768 1.00 52.12 C -ATOM 5322 O ARG B 145 53.323 18.623 54.962 1.00 52.76 O -ATOM 5323 CB ARG B 145 55.450 17.769 52.944 1.00 53.63 C -ATOM 5324 CG ARG B 145 56.406 16.683 52.505 1.00 57.32 C -ATOM 5325 CD ARG B 145 57.855 17.144 52.617 1.00 61.50 C -ATOM 5326 NE ARG B 145 58.784 16.022 52.488 1.00 64.28 N -ATOM 5327 CZ ARG B 145 59.121 15.445 51.340 1.00 65.81 C -ATOM 5328 NH1 ARG B 145 58.618 15.878 50.192 1.00 67.78 N -ATOM 5329 NH2 ARG B 145 59.948 14.412 51.343 1.00 67.68 N -ATOM 0 H ARG B 145 53.810 17.596 51.023 1.00 53.21 H new -ATOM 0 HA ARG B 145 53.987 16.371 53.665 1.00 53.25 H new -ATOM 0 HB2 ARG B 145 55.494 18.598 52.223 1.00 53.63 H new -ATOM 0 HB3 ARG B 145 55.782 18.168 53.914 1.00 53.63 H new -ATOM 0 HG2 ARG B 145 56.255 15.786 53.123 1.00 57.32 H new -ATOM 0 HG3 ARG B 145 56.188 16.397 51.465 1.00 57.32 H new -ATOM 0 HD2 ARG B 145 58.066 17.889 51.836 1.00 61.50 H new -ATOM 0 HD3 ARG B 145 58.010 17.641 53.586 1.00 61.50 H new -ATOM 0 HE ARG B 145 59.196 15.663 53.326 1.00 64.28 H new -ATOM 0 HH11 ARG B 145 57.978 16.646 50.185 1.00 67.78 H new -ATOM 0 HH12 ARG B 145 58.879 15.436 49.334 1.00 67.78 H new -ATOM 0 HH21 ARG B 145 60.316 14.069 52.207 1.00 67.68 H new -ATOM 0 HH22 ARG B 145 60.205 13.974 50.481 1.00 67.68 H new -ATOM 5330 N HIS B 146 52.258 18.984 53.009 1.00 50.03 N -ATOM 5331 CA HIS B 146 51.385 20.046 53.512 1.00 45.77 C -ATOM 5332 C HIS B 146 50.005 19.847 52.907 1.00 44.89 C -ATOM 5333 O HIS B 146 49.551 20.647 52.094 1.00 44.75 O -ATOM 5334 CB HIS B 146 51.923 21.398 53.078 1.00 43.75 C -ATOM 5335 CG HIS B 146 53.240 21.748 53.685 1.00 41.52 C -ATOM 5336 ND1 HIS B 146 53.362 22.225 54.972 1.00 41.04 N -ATOM 5337 CD2 HIS B 146 54.491 21.729 53.170 1.00 42.46 C -ATOM 5338 CE1 HIS B 146 54.633 22.490 55.223 1.00 41.56 C -ATOM 5339 NE2 HIS B 146 55.339 22.198 54.146 1.00 43.80 N -ATOM 0 H HIS B 146 52.112 18.765 52.044 1.00 50.03 H new -ATOM 0 HA HIS B 146 51.339 20.010 54.610 1.00 45.77 H new -ATOM 0 HB2 HIS B 146 52.021 21.408 51.982 1.00 43.75 H new -ATOM 0 HB3 HIS B 146 51.191 22.175 53.342 1.00 43.75 H new -ATOM 0 HD2 HIS B 146 54.776 21.400 52.160 1.00 42.46 H new -ATOM 0 HE1 HIS B 146 55.034 22.886 56.168 1.00 41.56 H new -ATOM 0 HE2 HIS B 146 56.329 22.301 54.055 1.00 43.80 H new -ATOM 5340 N PRO B 147 49.310 18.786 53.322 1.00 44.70 N -ATOM 5341 CA PRO B 147 47.977 18.438 52.835 1.00 43.67 C -ATOM 5342 C PRO B 147 46.907 19.525 52.878 1.00 43.78 C -ATOM 5343 O PRO B 147 45.835 19.354 52.292 1.00 42.91 O -ATOM 5344 CB PRO B 147 47.615 17.215 53.686 1.00 44.22 C -ATOM 5345 CG PRO B 147 48.338 17.483 54.976 1.00 44.70 C -ATOM 5346 CD PRO B 147 49.676 17.952 54.482 1.00 45.27 C -ATOM 0 HA PRO B 147 48.007 18.257 51.750 1.00 43.67 H new -ATOM 0 HB2 PRO B 147 46.529 17.129 53.837 1.00 44.22 H new -ATOM 0 HB3 PRO B 147 47.950 16.278 53.217 1.00 44.22 H new -ATOM 0 HG2 PRO B 147 47.831 18.247 55.583 1.00 44.70 H new -ATOM 0 HG3 PRO B 147 48.421 16.580 55.599 1.00 44.70 H new -ATOM 0 HD2 PRO B 147 50.217 18.528 55.247 1.00 45.27 H new -ATOM 0 HD3 PRO B 147 50.325 17.111 54.194 1.00 45.27 H new -ATOM 5347 N TYR B 148 47.182 20.634 53.562 1.00 43.37 N -ATOM 5348 CA TYR B 148 46.198 21.714 53.663 1.00 42.82 C -ATOM 5349 C TYR B 148 46.663 23.007 53.005 1.00 42.28 C -ATOM 5350 O TYR B 148 45.985 24.045 53.099 1.00 41.51 O -ATOM 5351 CB TYR B 148 45.843 21.991 55.141 1.00 44.72 C -ATOM 5352 CG TYR B 148 45.127 20.840 55.830 1.00 45.67 C -ATOM 5353 CD1 TYR B 148 45.838 19.757 56.355 1.00 45.32 C -ATOM 5354 CD2 TYR B 148 43.732 20.801 55.885 1.00 45.00 C -ATOM 5355 CE1 TYR B 148 45.174 18.662 56.909 1.00 46.53 C -ATOM 5356 CE2 TYR B 148 43.054 19.713 56.432 1.00 46.49 C -ATOM 5357 CZ TYR B 148 43.777 18.642 56.939 1.00 48.34 C -ATOM 5358 OH TYR B 148 43.102 17.535 57.427 1.00 48.77 O -ATOM 0 H TYR B 148 48.045 20.805 54.038 1.00 43.37 H new -ATOM 0 HA TYR B 148 45.307 21.367 53.119 1.00 42.82 H new -ATOM 0 HB2 TYR B 148 46.767 22.218 55.693 1.00 44.72 H new -ATOM 0 HB3 TYR B 148 45.209 22.888 55.193 1.00 44.72 H new -ATOM 0 HD1 TYR B 148 46.938 19.768 56.331 1.00 45.32 H new -ATOM 0 HD2 TYR B 148 43.155 21.649 55.487 1.00 45.00 H new -ATOM 0 HE1 TYR B 148 45.748 17.818 57.320 1.00 46.53 H new -ATOM 0 HE2 TYR B 148 41.954 19.703 56.462 1.00 46.49 H new -ATOM 0 HH TYR B 148 42.116 17.695 57.374 1.00 48.77 H new -ATOM 5359 N PHE B 149 47.812 22.951 52.334 1.00 40.83 N -ATOM 5360 CA PHE B 149 48.349 24.141 51.682 1.00 41.37 C -ATOM 5361 C PHE B 149 47.272 24.781 50.788 1.00 41.10 C -ATOM 5362 O PHE B 149 46.559 24.087 50.069 1.00 41.12 O -ATOM 5363 CB PHE B 149 49.585 23.773 50.854 1.00 41.16 C -ATOM 5364 CG PHE B 149 50.503 24.936 50.597 1.00 39.78 C -ATOM 5365 CD1 PHE B 149 50.097 25.998 49.791 1.00 39.17 C -ATOM 5366 CD2 PHE B 149 51.751 24.996 51.209 1.00 38.10 C -ATOM 5367 CE1 PHE B 149 50.923 27.102 49.606 1.00 36.63 C -ATOM 5368 CE2 PHE B 149 52.578 26.093 51.031 1.00 37.39 C -ATOM 5369 CZ PHE B 149 52.164 27.149 50.229 1.00 39.39 C -ATOM 0 H PHE B 149 48.368 22.126 52.231 1.00 40.83 H new -ATOM 0 HA PHE B 149 48.647 24.870 52.450 1.00 41.37 H new -ATOM 0 HB2 PHE B 149 50.145 22.983 51.376 1.00 41.16 H new -ATOM 0 HB3 PHE B 149 49.259 23.353 49.891 1.00 41.16 H new -ATOM 0 HD1 PHE B 149 49.115 25.963 49.297 1.00 39.17 H new -ATOM 0 HD2 PHE B 149 52.085 24.161 51.843 1.00 38.10 H new -ATOM 0 HE1 PHE B 149 50.594 27.936 48.968 1.00 36.63 H new -ATOM 0 HE2 PHE B 149 53.561 26.128 51.524 1.00 37.39 H new -ATOM 0 HZ PHE B 149 52.818 28.022 50.087 1.00 39.39 H new -ATOM 5370 N TYR B 150 47.153 26.099 50.858 1.00 41.11 N -ATOM 5371 CA TYR B 150 46.167 26.865 50.092 1.00 41.71 C -ATOM 5372 C TYR B 150 46.505 26.768 48.580 1.00 42.64 C -ATOM 5373 O TYR B 150 47.363 27.491 48.073 1.00 43.78 O -ATOM 5374 CB TYR B 150 46.213 28.310 50.619 1.00 40.28 C -ATOM 5375 CG TYR B 150 45.118 29.255 50.169 1.00 40.38 C -ATOM 5376 CD1 TYR B 150 43.891 28.783 49.713 1.00 40.69 C -ATOM 5377 CD2 TYR B 150 45.314 30.637 50.229 1.00 39.98 C -ATOM 5378 CE1 TYR B 150 42.881 29.664 49.321 1.00 42.83 C -ATOM 5379 CE2 TYR B 150 44.310 31.533 49.846 1.00 40.68 C -ATOM 5380 CZ TYR B 150 43.097 31.039 49.396 1.00 42.06 C -ATOM 5381 OH TYR B 150 42.083 31.903 49.063 1.00 40.58 O -ATOM 0 H TYR B 150 47.732 26.667 51.443 1.00 41.11 H new -ATOM 0 HA TYR B 150 45.146 26.473 50.212 1.00 41.71 H new -ATOM 0 HB2 TYR B 150 46.197 28.271 51.718 1.00 40.28 H new -ATOM 0 HB3 TYR B 150 47.179 28.747 50.327 1.00 40.28 H new -ATOM 0 HD1 TYR B 150 43.714 27.699 49.660 1.00 40.69 H new -ATOM 0 HD2 TYR B 150 46.278 31.029 50.585 1.00 39.98 H new -ATOM 0 HE1 TYR B 150 41.920 29.275 48.955 1.00 42.83 H new -ATOM 0 HE2 TYR B 150 44.482 32.618 49.902 1.00 40.68 H new -ATOM 0 HH TYR B 150 42.441 32.835 49.014 1.00 40.58 H new -ATOM 5382 N ALA B 151 45.819 25.862 47.887 1.00 43.34 N -ATOM 5383 CA ALA B 151 46.026 25.571 46.458 1.00 45.87 C -ATOM 5384 C ALA B 151 46.414 26.733 45.529 1.00 47.20 C -ATOM 5385 O ALA B 151 47.522 26.749 44.970 1.00 44.70 O -ATOM 5386 CB ALA B 151 44.797 24.849 45.909 1.00 43.56 C -ATOM 0 H ALA B 151 45.099 25.304 48.299 1.00 43.34 H new -ATOM 0 HA ALA B 151 46.930 24.944 46.450 1.00 45.87 H new -ATOM 0 HB1 ALA B 151 44.947 24.629 44.842 1.00 43.56 H new -ATOM 0 HB2 ALA B 151 44.648 23.908 46.459 1.00 43.56 H new -ATOM 0 HB3 ALA B 151 43.911 25.489 46.030 1.00 43.56 H new -ATOM 5387 N PRO B 152 45.507 27.710 45.337 1.00 49.05 N -ATOM 5388 CA PRO B 152 45.802 28.852 44.467 1.00 49.44 C -ATOM 5389 C PRO B 152 47.114 29.536 44.810 1.00 50.99 C -ATOM 5390 O PRO B 152 47.858 29.945 43.920 1.00 53.51 O -ATOM 5391 CB PRO B 152 44.610 29.766 44.693 1.00 49.12 C -ATOM 5392 CG PRO B 152 43.498 28.797 44.871 1.00 49.27 C -ATOM 5393 CD PRO B 152 44.107 27.765 45.802 1.00 49.39 C -ATOM 0 HA PRO B 152 45.935 28.556 43.416 1.00 49.44 H new -ATOM 0 HB2 PRO B 152 44.744 30.404 45.579 1.00 49.12 H new -ATOM 0 HB3 PRO B 152 44.438 30.436 43.837 1.00 49.12 H new -ATOM 0 HG2 PRO B 152 42.608 29.271 45.311 1.00 49.27 H new -ATOM 0 HG3 PRO B 152 43.186 28.352 43.915 1.00 49.27 H new -ATOM 0 HD2 PRO B 152 44.036 28.071 46.856 1.00 49.39 H new -ATOM 0 HD3 PRO B 152 43.607 26.789 45.716 1.00 49.39 H new -ATOM 5394 N GLU B 153 47.397 29.666 46.102 1.00 50.91 N -ATOM 5395 CA GLU B 153 48.624 30.314 46.536 1.00 50.86 C -ATOM 5396 C GLU B 153 49.848 29.490 46.176 1.00 49.86 C -ATOM 5397 O GLU B 153 50.919 30.038 45.946 1.00 49.39 O -ATOM 5398 CB GLU B 153 48.588 30.559 48.049 1.00 53.00 C -ATOM 5399 CG GLU B 153 47.890 31.843 48.450 1.00 54.68 C -ATOM 5400 CD GLU B 153 48.609 33.065 47.930 1.00 56.14 C -ATOM 5401 OE1 GLU B 153 49.814 33.204 48.211 1.00 57.54 O -ATOM 5402 OE2 GLU B 153 47.974 33.887 47.237 1.00 57.53 O -ATOM 0 H GLU B 153 46.810 29.341 46.843 1.00 50.91 H new -ATOM 0 HA GLU B 153 48.696 31.278 46.011 1.00 50.86 H new -ATOM 0 HB2 GLU B 153 48.082 29.712 48.535 1.00 53.00 H new -ATOM 0 HB3 GLU B 153 49.619 30.580 48.431 1.00 53.00 H new -ATOM 0 HG2 GLU B 153 46.859 31.834 48.066 1.00 54.68 H new -ATOM 0 HG3 GLU B 153 47.824 31.896 49.547 1.00 54.68 H new -ATOM 5403 N LEU B 154 49.688 28.171 46.144 1.00 49.73 N -ATOM 5404 CA LEU B 154 50.792 27.277 45.806 1.00 50.02 C -ATOM 5405 C LEU B 154 51.127 27.437 44.324 1.00 51.64 C -ATOM 5406 O LEU B 154 52.268 27.229 43.916 1.00 52.50 O -ATOM 5407 CB LEU B 154 50.412 25.827 46.111 1.00 47.43 C -ATOM 5408 CG LEU B 154 51.439 24.714 45.860 1.00 46.94 C -ATOM 5409 CD1 LEU B 154 52.735 24.988 46.600 1.00 47.68 C -ATOM 5410 CD2 LEU B 154 50.838 23.383 46.304 1.00 44.41 C -ATOM 0 H LEU B 154 48.825 27.707 46.343 1.00 49.73 H new -ATOM 0 HA LEU B 154 51.673 27.536 46.411 1.00 50.02 H new -ATOM 0 HB2 LEU B 154 50.122 25.777 47.171 1.00 47.43 H new -ATOM 0 HB3 LEU B 154 49.515 25.589 45.521 1.00 47.43 H new -ATOM 0 HG LEU B 154 51.677 24.676 44.787 1.00 46.94 H new -ATOM 0 HD11 LEU B 154 53.450 24.176 46.402 1.00 47.68 H new -ATOM 0 HD12 LEU B 154 53.160 25.942 46.255 1.00 47.68 H new -ATOM 0 HD13 LEU B 154 52.536 25.045 47.680 1.00 47.68 H new -ATOM 0 HD21 LEU B 154 51.564 22.576 46.129 1.00 44.41 H new -ATOM 0 HD22 LEU B 154 50.593 23.430 47.375 1.00 44.41 H new -ATOM 0 HD23 LEU B 154 49.923 23.183 45.728 1.00 44.41 H new -ATOM 5411 N LEU B 155 50.136 27.813 43.520 1.00 52.47 N -ATOM 5412 CA LEU B 155 50.380 28.018 42.098 1.00 55.08 C -ATOM 5413 C LEU B 155 51.255 29.242 41.944 1.00 57.03 C -ATOM 5414 O LEU B 155 52.169 29.262 41.118 1.00 57.82 O -ATOM 5415 CB LEU B 155 49.073 28.207 41.335 1.00 53.33 C -ATOM 5416 CG LEU B 155 48.238 26.929 41.205 1.00 52.53 C -ATOM 5417 CD1 LEU B 155 47.134 27.120 40.167 1.00 53.66 C -ATOM 5418 CD2 LEU B 155 49.141 25.781 40.804 1.00 52.25 C -ATOM 0 H LEU B 155 49.195 27.976 43.816 1.00 52.47 H new -ATOM 0 HA LEU B 155 50.879 27.131 41.680 1.00 55.08 H new -ATOM 0 HB2 LEU B 155 48.472 28.976 41.843 1.00 53.33 H new -ATOM 0 HB3 LEU B 155 49.300 28.589 40.329 1.00 53.33 H new -ATOM 0 HG LEU B 155 47.767 26.702 42.173 1.00 52.53 H new -ATOM 0 HD11 LEU B 155 46.544 26.196 40.085 1.00 53.66 H new -ATOM 0 HD12 LEU B 155 46.478 27.947 40.476 1.00 53.66 H new -ATOM 0 HD13 LEU B 155 47.584 27.355 39.191 1.00 53.66 H new -ATOM 0 HD21 LEU B 155 48.545 24.861 40.710 1.00 52.25 H new -ATOM 0 HD22 LEU B 155 49.618 26.009 39.840 1.00 52.25 H new -ATOM 0 HD23 LEU B 155 49.916 25.638 41.571 1.00 52.25 H new -ATOM 5419 N PHE B 156 50.980 30.255 42.761 1.00 58.12 N -ATOM 5420 CA PHE B 156 51.755 31.489 42.749 1.00 58.77 C -ATOM 5421 C PHE B 156 53.184 31.205 43.209 1.00 58.62 C -ATOM 5422 O PHE B 156 54.127 31.807 42.706 1.00 58.88 O -ATOM 5423 CB PHE B 156 51.110 32.527 43.669 1.00 60.46 C -ATOM 5424 CG PHE B 156 51.951 33.755 43.884 1.00 63.66 C -ATOM 5425 CD1 PHE B 156 52.068 34.720 42.887 1.00 65.71 C -ATOM 5426 CD2 PHE B 156 52.656 33.929 45.073 1.00 64.43 C -ATOM 5427 CE1 PHE B 156 52.881 35.845 43.070 1.00 66.28 C -ATOM 5428 CE2 PHE B 156 53.470 35.047 45.269 1.00 65.82 C -ATOM 5429 CZ PHE B 156 53.583 36.006 44.263 1.00 66.66 C -ATOM 0 H PHE B 156 50.236 30.244 43.429 1.00 58.12 H new -ATOM 0 HA PHE B 156 51.775 31.888 41.724 1.00 58.77 H new -ATOM 0 HB2 PHE B 156 50.141 32.828 43.244 1.00 60.46 H new -ATOM 0 HB3 PHE B 156 50.903 32.061 44.644 1.00 60.46 H new -ATOM 0 HD1 PHE B 156 51.515 34.597 41.944 1.00 65.71 H new -ATOM 0 HD2 PHE B 156 52.570 33.175 45.869 1.00 64.43 H new -ATOM 0 HE1 PHE B 156 52.965 36.600 42.274 1.00 66.28 H new -ATOM 0 HE2 PHE B 156 54.020 35.171 46.214 1.00 65.82 H new -ATOM 0 HZ PHE B 156 54.225 36.887 44.411 1.00 66.66 H new -ATOM 5430 N PHE B 157 53.348 30.294 44.165 1.00 58.98 N -ATOM 5431 CA PHE B 157 54.686 29.950 44.653 1.00 61.16 C -ATOM 5432 C PHE B 157 55.477 29.217 43.574 1.00 62.06 C -ATOM 5433 O PHE B 157 56.682 29.418 43.424 1.00 61.20 O -ATOM 5434 CB PHE B 157 54.616 29.065 45.910 1.00 61.66 C -ATOM 5435 CG PHE B 157 54.347 29.825 47.180 1.00 61.91 C -ATOM 5436 CD1 PHE B 157 53.115 29.735 47.812 1.00 61.74 C -ATOM 5437 CD2 PHE B 157 55.320 30.659 47.726 1.00 63.82 C -ATOM 5438 CE1 PHE B 157 52.850 30.469 48.974 1.00 63.07 C -ATOM 5439 CE2 PHE B 157 55.064 31.401 48.891 1.00 64.35 C -ATOM 5440 CZ PHE B 157 53.829 31.306 49.513 1.00 62.25 C -ATOM 0 H PHE B 157 52.600 29.796 44.604 1.00 58.98 H new -ATOM 0 HA PHE B 157 55.192 30.893 44.910 1.00 61.16 H new -ATOM 0 HB2 PHE B 157 53.826 28.312 45.772 1.00 61.66 H new -ATOM 0 HB3 PHE B 157 55.566 28.520 46.015 1.00 61.66 H new -ATOM 0 HD1 PHE B 157 52.337 29.079 47.395 1.00 61.74 H new -ATOM 0 HD2 PHE B 157 56.303 30.738 47.238 1.00 63.82 H new -ATOM 0 HE1 PHE B 157 51.868 30.386 49.464 1.00 63.07 H new -ATOM 0 HE2 PHE B 157 55.842 32.056 49.309 1.00 64.35 H new -ATOM 0 HZ PHE B 157 53.622 31.886 50.425 1.00 62.25 H new -ATOM 5441 N ALA B 158 54.786 28.355 42.835 1.00 63.52 N -ATOM 5442 CA ALA B 158 55.412 27.591 41.763 1.00 65.38 C -ATOM 5443 C ALA B 158 55.966 28.564 40.724 1.00 65.89 C -ATOM 5444 O ALA B 158 57.075 28.382 40.224 1.00 65.27 O -ATOM 5445 CB ALA B 158 54.392 26.654 41.123 1.00 64.29 C -ATOM 0 H ALA B 158 53.811 28.172 42.957 1.00 63.52 H new -ATOM 0 HA ALA B 158 56.232 26.981 42.169 1.00 65.38 H new -ATOM 0 HB1 ALA B 158 54.874 26.083 40.316 1.00 64.29 H new -ATOM 0 HB2 ALA B 158 54.004 25.959 41.883 1.00 64.29 H new -ATOM 0 HB3 ALA B 158 53.561 27.244 40.708 1.00 64.29 H new -ATOM 5446 N LYS B 159 55.190 29.603 40.420 1.00 67.02 N -ATOM 5447 CA LYS B 159 55.597 30.614 39.455 1.00 68.13 C -ATOM 5448 C LYS B 159 56.872 31.286 39.937 1.00 69.22 C -ATOM 5449 O LYS B 159 57.835 31.400 39.181 1.00 70.94 O -ATOM 5450 CB LYS B 159 54.489 31.655 39.267 1.00 68.28 C -ATOM 5451 CG LYS B 159 54.825 32.771 38.284 1.00 69.15 C -ATOM 0 H LYS B 159 54.289 29.761 40.825 1.00 67.02 H new -ATOM 0 HA LYS B 159 55.783 30.130 38.485 1.00 68.13 H new -ATOM 0 HB2 LYS B 159 53.578 31.143 38.922 1.00 68.28 H new -ATOM 0 HB3 LYS B 159 54.256 32.103 40.244 1.00 68.28 H new -ATOM 5452 N ARG B 160 56.887 31.731 41.190 1.00 69.83 N -ATOM 5453 CA ARG B 160 58.082 32.371 41.729 1.00 70.61 C -ATOM 5454 C ARG B 160 59.243 31.380 41.705 1.00 71.01 C -ATOM 5455 O ARG B 160 60.380 31.744 41.411 1.00 70.72 O -ATOM 5456 CB ARG B 160 57.844 32.869 43.166 1.00 69.88 C -ATOM 5457 CG ARG B 160 57.057 34.171 43.245 1.00 69.90 C -ATOM 5458 CD ARG B 160 57.309 34.932 44.551 1.00 70.31 C -ATOM 5459 NE ARG B 160 56.755 34.262 45.726 1.00 71.22 N -ATOM 0 H ARG B 160 56.119 31.664 41.826 1.00 69.83 H new -ATOM 0 HA ARG B 160 58.325 33.243 41.104 1.00 70.61 H new -ATOM 0 HB2 ARG B 160 57.306 32.092 43.729 1.00 69.88 H new -ATOM 0 HB3 ARG B 160 58.816 33.009 43.661 1.00 69.88 H new -ATOM 0 HG2 ARG B 160 57.328 34.812 42.393 1.00 69.90 H new -ATOM 0 HG3 ARG B 160 55.983 33.952 43.154 1.00 69.90 H new -ATOM 0 HD2 ARG B 160 58.393 35.062 44.688 1.00 70.31 H new -ATOM 0 HD3 ARG B 160 56.872 35.938 44.471 1.00 70.31 H new -ATOM 5460 N TYR B 161 58.941 30.123 42.008 1.00 72.13 N -ATOM 5461 CA TYR B 161 59.942 29.069 42.023 1.00 73.65 C -ATOM 5462 C TYR B 161 60.618 28.991 40.651 1.00 75.54 C -ATOM 5463 O TYR B 161 61.848 28.964 40.550 1.00 75.66 O -ATOM 5464 CB TYR B 161 59.270 27.738 42.352 1.00 73.66 C -ATOM 5465 CG TYR B 161 60.220 26.600 42.654 1.00 74.60 C -ATOM 5466 CD1 TYR B 161 61.032 26.624 43.788 1.00 75.37 C -ATOM 5467 CD2 TYR B 161 60.275 25.478 41.829 1.00 74.40 C -ATOM 5468 CE1 TYR B 161 61.869 25.554 44.096 1.00 75.44 C -ATOM 5469 CE2 TYR B 161 61.105 24.407 42.127 1.00 74.84 C -ATOM 5470 CZ TYR B 161 61.897 24.450 43.261 1.00 75.32 C -ATOM 5471 OH TYR B 161 62.702 23.379 43.568 1.00 76.85 O -ATOM 0 H TYR B 161 58.019 29.815 42.244 1.00 72.13 H new -ATOM 0 HA TYR B 161 60.702 29.288 42.787 1.00 73.65 H new -ATOM 0 HB2 TYR B 161 58.608 27.883 43.219 1.00 73.66 H new -ATOM 0 HB3 TYR B 161 58.631 27.448 41.505 1.00 73.66 H new -ATOM 0 HD1 TYR B 161 61.011 27.502 44.450 1.00 75.37 H new -ATOM 0 HD2 TYR B 161 59.649 25.441 40.925 1.00 74.40 H new -ATOM 0 HE1 TYR B 161 62.502 25.586 44.995 1.00 75.44 H new -ATOM 0 HE2 TYR B 161 61.133 23.529 41.466 1.00 74.84 H new -ATOM 0 HH TYR B 161 62.601 22.674 42.866 1.00 76.85 H new -ATOM 5472 N LYS B 162 59.804 28.965 39.598 1.00 76.44 N -ATOM 5473 CA LYS B 162 60.312 28.891 38.235 1.00 78.19 C -ATOM 5474 C LYS B 162 61.224 30.074 37.928 1.00 79.55 C -ATOM 5475 O LYS B 162 62.390 29.893 37.569 1.00 80.24 O -ATOM 5476 CB LYS B 162 59.153 28.864 37.237 1.00 77.86 C -ATOM 0 H LYS B 162 58.807 28.994 39.664 1.00 76.44 H new -ATOM 0 HA LYS B 162 60.895 27.963 38.141 1.00 78.19 H new -ATOM 5477 N ALA B 163 60.690 31.283 38.082 1.00 80.81 N -ATOM 5478 CA ALA B 163 61.444 32.503 37.815 1.00 81.34 C -ATOM 5479 C ALA B 163 62.719 32.587 38.642 1.00 82.17 C -ATOM 5480 O ALA B 163 63.544 33.479 38.439 1.00 82.38 O -ATOM 5481 CB ALA B 163 60.576 33.718 38.077 1.00 80.82 C -ATOM 0 H ALA B 163 59.750 31.440 38.386 1.00 80.81 H new -ATOM 0 HA ALA B 163 61.740 32.479 36.756 1.00 81.34 H new -ATOM 0 HB1 ALA B 163 61.153 34.632 37.873 1.00 80.82 H new -ATOM 0 HB2 ALA B 163 59.694 33.688 37.421 1.00 80.82 H new -ATOM 0 HB3 ALA B 163 60.251 33.717 39.128 1.00 80.82 H new -ATOM 5482 N ALA B 164 62.877 31.666 39.583 1.00 83.12 N -ATOM 5483 CA ALA B 164 64.071 31.653 40.408 1.00 84.84 C -ATOM 5484 C ALA B 164 65.173 30.949 39.628 1.00 86.51 C -ATOM 5485 O ALA B 164 66.275 31.475 39.488 1.00 87.34 O -ATOM 5486 CB ALA B 164 63.802 30.923 41.710 1.00 85.30 C -ATOM 0 H ALA B 164 62.216 30.944 39.786 1.00 83.12 H new -ATOM 0 HA ALA B 164 64.375 32.681 40.653 1.00 84.84 H new -ATOM 0 HB1 ALA B 164 64.714 30.921 42.325 1.00 85.30 H new -ATOM 0 HB2 ALA B 164 62.994 31.432 42.256 1.00 85.30 H new -ATOM 0 HB3 ALA B 164 63.503 29.887 41.495 1.00 85.30 H new -ATOM 5487 N PHE B 165 64.865 29.763 39.110 1.00 87.72 N -ATOM 5488 CA PHE B 165 65.827 28.980 38.341 1.00 89.18 C -ATOM 5489 C PHE B 165 66.178 29.643 37.011 1.00 90.47 C -ATOM 5490 O PHE B 165 67.342 29.670 36.606 1.00 90.80 O -ATOM 5491 CB PHE B 165 65.276 27.569 38.112 1.00 87.79 C -ATOM 5492 CG PHE B 165 65.408 26.673 39.310 1.00 87.12 C -ATOM 5493 CD1 PHE B 165 66.513 25.838 39.451 1.00 86.33 C -ATOM 5494 CD2 PHE B 165 64.449 26.690 40.319 1.00 87.30 C -ATOM 5495 CE1 PHE B 165 66.666 25.033 40.576 1.00 86.02 C -ATOM 5496 CE2 PHE B 165 64.593 25.887 41.453 1.00 86.98 C -ATOM 5497 CZ PHE B 165 65.706 25.057 41.579 1.00 86.73 C -ATOM 0 H PHE B 165 63.969 29.330 39.208 1.00 87.72 H new -ATOM 0 HA PHE B 165 66.758 28.921 38.924 1.00 89.18 H new -ATOM 0 HB2 PHE B 165 64.215 27.639 37.832 1.00 87.79 H new -ATOM 0 HB3 PHE B 165 65.803 27.111 37.262 1.00 87.79 H new -ATOM 0 HD1 PHE B 165 67.278 25.814 38.660 1.00 86.33 H new -ATOM 0 HD2 PHE B 165 63.569 27.343 40.222 1.00 87.30 H new -ATOM 0 HE1 PHE B 165 67.546 24.379 40.670 1.00 86.02 H new -ATOM 0 HE2 PHE B 165 63.830 25.910 42.245 1.00 86.98 H new -ATOM 0 HZ PHE B 165 65.823 24.423 42.470 1.00 86.73 H new -ATOM 5498 N THR B 166 65.169 30.177 36.334 1.00 91.67 N -ATOM 5499 CA THR B 166 65.384 30.861 35.067 1.00 93.16 C -ATOM 5500 C THR B 166 66.451 31.946 35.239 1.00 94.48 C -ATOM 5501 O THR B 166 67.431 32.000 34.493 1.00 94.55 O -ATOM 5502 CB THR B 166 64.081 31.519 34.573 1.00 93.02 C -ATOM 5503 OG1 THR B 166 63.160 30.499 34.167 1.00 93.22 O -ATOM 5504 CG2 THR B 166 64.357 32.450 33.412 1.00 92.69 C -ATOM 0 H THR B 166 64.216 30.150 36.635 1.00 91.67 H new -ATOM 0 HA THR B 166 65.715 30.117 34.327 1.00 93.16 H new -ATOM 0 HB THR B 166 63.647 32.108 35.394 1.00 93.02 H new -ATOM 0 HG1 THR B 166 62.312 30.923 33.847 1.00 93.22 H new -ATOM 0 HG21 THR B 166 63.415 32.908 33.076 1.00 92.69 H new -ATOM 0 HG22 THR B 166 65.054 33.239 33.732 1.00 92.69 H new -ATOM 0 HG23 THR B 166 64.803 31.881 32.583 1.00 92.69 H new -ATOM 5505 N GLU B 167 66.251 32.800 36.239 1.00 96.04 N -ATOM 5506 CA GLU B 167 67.163 33.900 36.541 1.00 97.36 C -ATOM 5507 C GLU B 167 68.566 33.426 36.920 1.00 97.62 C -ATOM 5508 O GLU B 167 69.543 33.762 36.258 1.00 98.03 O -ATOM 5509 CB GLU B 167 66.605 34.731 37.700 1.00 98.67 C -ATOM 5510 CG GLU B 167 66.914 36.212 37.632 1.00100.22 C -ATOM 5511 CD GLU B 167 66.096 36.912 36.560 1.00101.75 C -ATOM 5512 OE1 GLU B 167 66.323 36.632 35.362 1.00102.29 O -ATOM 5513 OE2 GLU B 167 65.218 37.730 36.916 1.00101.82 O -ATOM 0 H GLU B 167 65.464 32.749 36.854 1.00 96.04 H new -ATOM 0 HA GLU B 167 67.245 34.499 35.622 1.00 97.36 H new -ATOM 0 HB2 GLU B 167 65.513 34.601 37.732 1.00 98.67 H new -ATOM 0 HB3 GLU B 167 67.005 34.331 38.644 1.00 98.67 H new -ATOM 0 HG2 GLU B 167 66.710 36.674 38.609 1.00100.22 H new -ATOM 0 HG3 GLU B 167 67.985 36.354 37.427 1.00100.22 H new -ATOM 5514 N CYS B 168 68.651 32.638 37.986 1.00 97.58 N -ATOM 5515 CA CYS B 168 69.925 32.144 38.502 1.00 98.02 C -ATOM 5516 C CYS B 168 70.738 31.105 37.709 1.00 98.08 C -ATOM 5517 O CYS B 168 71.971 31.122 37.769 1.00 98.49 O -ATOM 5518 CB CYS B 168 69.724 31.610 39.923 1.00 98.15 C -ATOM 5519 SG CYS B 168 69.248 32.827 41.193 1.00 97.76 S -ATOM 0 H CYS B 168 67.855 32.329 38.507 1.00 97.58 H new -ATOM 0 HA CYS B 168 70.550 33.046 38.424 1.00 98.02 H new -ATOM 0 HB2 CYS B 168 68.951 30.828 39.890 1.00 98.15 H new -ATOM 0 HB3 CYS B 168 70.658 31.126 40.244 1.00 98.15 H new -ATOM 5520 N CYS B 169 70.081 30.195 36.991 1.00 97.84 N -ATOM 5521 CA CYS B 169 70.815 29.165 36.246 1.00 97.45 C -ATOM 5522 C CYS B 169 71.632 29.654 35.048 1.00 99.20 C -ATOM 5523 O CYS B 169 72.179 28.847 34.291 1.00 98.67 O -ATOM 5524 CB CYS B 169 69.869 28.048 35.800 1.00 94.51 C -ATOM 5525 SG CYS B 169 69.263 27.013 37.173 1.00 90.22 S -ATOM 0 H CYS B 169 69.086 30.147 36.909 1.00 97.84 H new -ATOM 0 HA CYS B 169 71.558 28.794 36.967 1.00 97.45 H new -ATOM 0 HB2 CYS B 169 69.008 28.494 35.280 1.00 94.51 H new -ATOM 0 HB3 CYS B 169 70.388 27.408 35.071 1.00 94.51 H new -ATOM 5526 N GLN B 170 71.715 30.972 34.889 1.00101.06 N -ATOM 5527 CA GLN B 170 72.475 31.588 33.808 1.00102.55 C -ATOM 5528 C GLN B 170 73.239 32.772 34.402 1.00103.89 C -ATOM 5529 O GLN B 170 73.363 33.830 33.777 1.00104.39 O -ATOM 5530 CB GLN B 170 71.535 32.070 32.701 1.00102.24 C -ATOM 0 H GLN B 170 71.266 31.629 35.494 1.00101.06 H new -ATOM 0 HA GLN B 170 73.170 30.860 33.364 1.00102.55 H new -ATOM 5531 N ALA B 171 73.745 32.578 35.620 1.00104.91 N -ATOM 5532 CA ALA B 171 74.497 33.607 36.334 1.00105.52 C -ATOM 5533 C ALA B 171 75.920 33.149 36.640 1.00106.27 C -ATOM 5534 O ALA B 171 76.163 31.964 36.884 1.00105.95 O -ATOM 5535 CB ALA B 171 73.782 33.967 37.632 1.00104.89 C -ATOM 0 H ALA B 171 73.647 31.722 36.127 1.00104.91 H new -ATOM 0 HA ALA B 171 74.556 34.493 35.685 1.00105.52 H new -ATOM 0 HB1 ALA B 171 74.354 34.742 38.164 1.00104.89 H new -ATOM 0 HB2 ALA B 171 72.775 34.347 37.403 1.00104.89 H new -ATOM 0 HB3 ALA B 171 73.700 33.072 38.267 1.00104.89 H new -ATOM 5536 N ALA B 172 76.854 34.097 36.628 1.00107.02 N -ATOM 5537 CA ALA B 172 78.255 33.806 36.911 1.00107.44 C -ATOM 5538 C ALA B 172 78.341 32.919 38.145 1.00107.84 C -ATOM 5539 O ALA B 172 79.046 31.906 38.157 1.00107.90 O -ATOM 5540 CB ALA B 172 79.020 35.104 37.143 1.00107.33 C -ATOM 0 H ALA B 172 76.667 35.059 36.428 1.00107.02 H new -ATOM 0 HA ALA B 172 78.704 33.284 36.053 1.00107.44 H new -ATOM 0 HB1 ALA B 172 80.075 34.876 37.356 1.00107.33 H new -ATOM 0 HB2 ALA B 172 78.956 35.734 36.243 1.00107.33 H new -ATOM 0 HB3 ALA B 172 78.582 35.641 37.998 1.00107.33 H new -ATOM 5541 N ASP B 173 77.614 33.313 39.183 1.00108.05 N -ATOM 5542 CA ASP B 173 77.581 32.557 40.426 1.00108.21 C -ATOM 5543 C ASP B 173 76.138 32.145 40.698 1.00108.13 C -ATOM 5544 O ASP B 173 75.443 32.768 41.504 1.00108.25 O -ATOM 5545 CB ASP B 173 78.109 33.407 41.583 1.00108.05 C -ATOM 5546 CG ASP B 173 78.347 32.591 42.838 1.00108.20 C -ATOM 5547 OD1 ASP B 173 78.007 31.387 42.840 1.00108.02 O -ATOM 5548 OD2 ASP B 173 78.874 33.154 43.821 1.00108.17 O -ATOM 0 H ASP B 173 77.049 34.138 39.187 1.00108.05 H new -ATOM 0 HA ASP B 173 78.221 31.667 40.337 1.00108.21 H new -ATOM 0 HB2 ASP B 173 79.049 33.891 41.280 1.00108.05 H new -ATOM 0 HB3 ASP B 173 77.390 34.210 41.802 1.00108.05 H new -ATOM 5549 N LYS B 174 75.696 31.095 40.009 1.00107.66 N -ATOM 5550 CA LYS B 174 74.338 30.585 40.150 1.00107.12 C -ATOM 5551 C LYS B 174 73.999 30.294 41.604 1.00106.65 C -ATOM 5552 O LYS B 174 72.897 30.583 42.061 1.00106.97 O -ATOM 5553 CB LYS B 174 74.163 29.313 39.316 1.00106.92 C -ATOM 0 H LYS B 174 76.256 30.588 39.354 1.00107.66 H new -ATOM 0 HA LYS B 174 73.650 31.363 39.786 1.00107.12 H new -ATOM 5554 N ALA B 175 74.954 29.726 42.330 1.00106.12 N -ATOM 5555 CA ALA B 175 74.744 29.393 43.732 1.00105.63 C -ATOM 5556 C ALA B 175 74.322 30.605 44.559 1.00104.93 C -ATOM 5557 O ALA B 175 73.216 30.648 45.100 1.00104.40 O -ATOM 5558 CB ALA B 175 76.017 28.775 44.316 1.00105.96 C -ATOM 0 H ALA B 175 75.861 29.492 41.979 1.00106.12 H new -ATOM 0 HA ALA B 175 73.921 28.665 43.779 1.00105.63 H new -ATOM 0 HB1 ALA B 175 75.852 28.526 45.375 1.00105.96 H new -ATOM 0 HB2 ALA B 175 76.270 27.860 43.760 1.00105.96 H new -ATOM 0 HB3 ALA B 175 76.845 29.494 44.234 1.00105.96 H new -ATOM 5559 N ALA B 176 75.211 31.588 44.647 1.00104.33 N -ATOM 5560 CA ALA B 176 74.959 32.800 45.421 1.00103.45 C -ATOM 5561 C ALA B 176 73.676 33.520 45.018 1.00102.71 C -ATOM 5562 O ALA B 176 73.201 34.404 45.733 1.00103.02 O -ATOM 5563 CB ALA B 176 76.152 33.745 45.294 1.00103.29 C -ATOM 0 H ALA B 176 76.104 31.569 44.196 1.00104.33 H new -ATOM 0 HA ALA B 176 74.825 32.489 46.468 1.00103.45 H new -ATOM 0 HB1 ALA B 176 75.961 34.658 45.877 1.00103.29 H new -ATOM 0 HB2 ALA B 176 77.056 33.248 45.676 1.00103.29 H new -ATOM 0 HB3 ALA B 176 76.299 34.010 44.237 1.00103.29 H new -ATOM 5564 N CYS B 177 73.116 33.130 43.878 1.00101.37 N -ATOM 5565 CA CYS B 177 71.894 33.743 43.363 1.00100.19 C -ATOM 5566 C CYS B 177 70.632 32.950 43.711 1.00 99.53 C -ATOM 5567 O CYS B 177 69.591 33.535 44.002 1.00 99.70 O -ATOM 5568 CB CYS B 177 72.016 33.899 41.843 1.00 99.67 C -ATOM 5569 SG CYS B 177 70.521 34.382 40.916 1.00 99.44 S -ATOM 0 H CYS B 177 73.484 32.402 43.300 1.00101.37 H new -ATOM 0 HA CYS B 177 71.786 34.725 43.847 1.00100.19 H new -ATOM 0 HB2 CYS B 177 72.796 34.648 41.641 1.00 99.67 H new -ATOM 0 HB3 CYS B 177 72.374 32.943 41.433 1.00 99.67 H new -ATOM 5570 N LEU B 178 70.722 31.623 43.682 1.00 98.63 N -ATOM 5571 CA LEU B 178 69.566 30.770 43.972 1.00 97.59 C -ATOM 5572 C LEU B 178 69.320 30.518 45.456 1.00 96.65 C -ATOM 5573 O LEU B 178 68.204 30.702 45.940 1.00 96.76 O -ATOM 5574 CB LEU B 178 69.705 29.424 43.250 1.00 97.58 C -ATOM 0 H LEU B 178 71.561 31.124 43.466 1.00 98.63 H new -ATOM 0 HA LEU B 178 68.694 31.330 43.602 1.00 97.59 H new -ATOM 5575 N LEU B 179 70.354 30.087 46.172 1.00 95.20 N -ATOM 5576 CA LEU B 179 70.236 29.810 47.602 1.00 94.21 C -ATOM 5577 C LEU B 179 69.385 30.844 48.346 1.00 92.69 C -ATOM 5578 O LEU B 179 68.425 30.489 49.028 1.00 92.33 O -ATOM 5579 CB LEU B 179 71.630 29.720 48.236 1.00 94.98 C -ATOM 5580 CG LEU B 179 72.403 28.404 48.089 1.00 95.38 C -ATOM 5581 CD1 LEU B 179 72.022 27.460 49.219 1.00 95.69 C -ATOM 5582 CD2 LEU B 179 72.126 27.775 46.730 1.00 95.05 C -ATOM 0 H LEU B 179 71.265 29.925 45.794 1.00 95.20 H new -ATOM 0 HA LEU B 179 69.716 28.845 47.697 1.00 94.21 H new -ATOM 0 HB2 LEU B 179 72.248 30.523 47.808 1.00 94.98 H new -ATOM 0 HB3 LEU B 179 71.526 29.932 49.310 1.00 94.98 H new -ATOM 0 HG LEU B 179 73.482 28.606 48.151 1.00 95.38 H new -ATOM 0 HD11 LEU B 179 72.577 26.516 49.112 1.00 95.69 H new -ATOM 0 HD12 LEU B 179 72.271 27.924 50.185 1.00 95.69 H new -ATOM 0 HD13 LEU B 179 70.942 27.256 49.178 1.00 95.69 H new -ATOM 0 HD21 LEU B 179 72.687 26.833 46.640 1.00 95.05 H new -ATOM 0 HD22 LEU B 179 71.050 27.571 46.632 1.00 95.05 H new -ATOM 0 HD23 LEU B 179 72.441 28.466 45.934 1.00 95.05 H new -ATOM 5583 N PRO B 180 69.730 32.137 48.229 1.00 91.51 N -ATOM 5584 CA PRO B 180 68.959 33.182 48.910 1.00 90.14 C -ATOM 5585 C PRO B 180 67.511 33.240 48.456 1.00 88.82 C -ATOM 5586 O PRO B 180 66.614 33.456 49.266 1.00 88.79 O -ATOM 5587 CB PRO B 180 69.722 34.452 48.557 1.00 90.51 C -ATOM 5588 CG PRO B 180 71.132 33.967 48.485 1.00 91.13 C -ATOM 5589 CD PRO B 180 70.976 32.697 47.678 1.00 91.46 C -ATOM 0 HA PRO B 180 68.879 33.008 49.993 1.00 90.14 H new -ATOM 0 HB2 PRO B 180 69.386 34.880 47.601 1.00 90.51 H new -ATOM 0 HB3 PRO B 180 69.595 35.233 49.321 1.00 90.51 H new -ATOM 0 HG2 PRO B 180 71.794 34.693 47.990 1.00 91.13 H new -ATOM 0 HG3 PRO B 180 71.554 33.774 49.482 1.00 91.13 H new -ATOM 0 HD2 PRO B 180 70.895 32.901 46.600 1.00 91.46 H new -ATOM 0 HD3 PRO B 180 71.829 32.016 47.813 1.00 91.46 H new -ATOM 5590 N LYS B 181 67.291 33.053 47.158 1.00 87.28 N -ATOM 5591 CA LYS B 181 65.943 33.081 46.597 1.00 86.13 C -ATOM 5592 C LYS B 181 65.140 31.853 47.033 1.00 85.11 C -ATOM 5593 O LYS B 181 63.956 31.953 47.353 1.00 84.73 O -ATOM 5594 CB LYS B 181 66.007 33.145 45.066 1.00 85.09 C -ATOM 0 H LYS B 181 68.014 32.884 46.488 1.00 87.28 H new -ATOM 0 HA LYS B 181 65.435 33.980 46.977 1.00 86.13 H new -ATOM 5595 N LEU B 182 65.792 30.695 47.051 1.00 84.29 N -ATOM 5596 CA LEU B 182 65.137 29.453 47.449 1.00 83.07 C -ATOM 5597 C LEU B 182 64.820 29.418 48.942 1.00 82.66 C -ATOM 5598 O LEU B 182 63.821 28.826 49.357 1.00 82.67 O -ATOM 5599 CB LEU B 182 66.016 28.260 47.071 1.00 81.89 C -ATOM 5600 CG LEU B 182 65.607 27.485 45.813 1.00 81.46 C -ATOM 5601 CD1 LEU B 182 65.180 28.434 44.708 1.00 81.11 C -ATOM 5602 CD2 LEU B 182 66.774 26.625 45.366 1.00 81.42 C -ATOM 0 H LEU B 182 66.754 30.592 46.800 1.00 84.29 H new -ATOM 0 HA LEU B 182 64.179 29.397 46.911 1.00 83.07 H new -ATOM 0 HB2 LEU B 182 67.046 28.620 46.935 1.00 81.89 H new -ATOM 0 HB3 LEU B 182 66.030 27.559 47.919 1.00 81.89 H new -ATOM 0 HG LEU B 182 64.745 26.841 46.044 1.00 81.46 H new -ATOM 0 HD11 LEU B 182 64.892 27.855 43.818 1.00 81.11 H new -ATOM 0 HD12 LEU B 182 64.322 29.033 45.049 1.00 81.11 H new -ATOM 0 HD13 LEU B 182 66.016 29.103 44.455 1.00 81.11 H new -ATOM 0 HD21 LEU B 182 66.492 26.064 44.463 1.00 81.42 H new -ATOM 0 HD22 LEU B 182 67.639 27.267 45.143 1.00 81.42 H new -ATOM 0 HD23 LEU B 182 67.039 25.920 46.168 1.00 81.42 H new -ATOM 5603 N ASP B 183 65.673 30.048 49.745 1.00 80.99 N -ATOM 5604 CA ASP B 183 65.469 30.098 51.184 1.00 79.23 C -ATOM 5605 C ASP B 183 64.250 30.958 51.535 1.00 77.83 C -ATOM 5606 O ASP B 183 63.379 30.533 52.294 1.00 76.98 O -ATOM 5607 CB ASP B 183 66.720 30.650 51.870 1.00 79.97 C -ATOM 5608 CG ASP B 183 67.797 29.598 52.053 1.00 81.02 C -ATOM 5609 OD1 ASP B 183 67.554 28.617 52.789 1.00 79.77 O -ATOM 5610 OD2 ASP B 183 68.887 29.751 51.462 1.00 82.98 O -ATOM 0 H ASP B 183 66.495 30.521 49.427 1.00 80.99 H new -ATOM 0 HA ASP B 183 65.282 29.075 51.544 1.00 79.23 H new -ATOM 0 HB2 ASP B 183 67.123 31.482 51.274 1.00 79.97 H new -ATOM 0 HB3 ASP B 183 66.444 31.061 52.852 1.00 79.97 H new -ATOM 5611 N GLU B 184 64.192 32.162 50.974 1.00 76.01 N -ATOM 5612 CA GLU B 184 63.084 33.075 51.225 1.00 74.88 C -ATOM 5613 C GLU B 184 61.747 32.491 50.782 1.00 72.78 C -ATOM 5614 O GLU B 184 60.686 32.988 51.162 1.00 72.39 O -ATOM 5615 CB GLU B 184 63.339 34.410 50.521 1.00 77.13 C -ATOM 5616 CG GLU B 184 62.137 35.336 50.443 1.00 80.59 C -ATOM 5617 CD GLU B 184 62.508 36.719 49.941 1.00 83.33 C -ATOM 5618 OE1 GLU B 184 63.334 36.811 49.008 1.00 84.86 O -ATOM 5619 OE2 GLU B 184 61.968 37.716 50.471 1.00 85.77 O -ATOM 0 H GLU B 184 64.889 32.521 50.353 1.00 76.01 H new -ATOM 0 HA GLU B 184 63.025 33.237 52.311 1.00 74.88 H new -ATOM 0 HB2 GLU B 184 64.152 34.934 51.045 1.00 77.13 H new -ATOM 0 HB3 GLU B 184 63.693 34.207 49.499 1.00 77.13 H new -ATOM 0 HG2 GLU B 184 61.381 34.897 49.776 1.00 80.59 H new -ATOM 0 HG3 GLU B 184 61.677 35.421 51.439 1.00 80.59 H new -ATOM 5620 N LEU B 185 61.794 31.439 49.974 1.00 70.40 N -ATOM 5621 CA LEU B 185 60.569 30.800 49.521 1.00 68.02 C -ATOM 5622 C LEU B 185 60.189 29.664 50.451 1.00 66.36 C -ATOM 5623 O LEU B 185 59.008 29.398 50.656 1.00 66.21 O -ATOM 5624 CB LEU B 185 60.714 30.265 48.099 1.00 67.72 C -ATOM 5625 CG LEU B 185 60.633 31.316 46.994 1.00 67.85 C -ATOM 5626 CD1 LEU B 185 60.442 30.605 45.666 1.00 66.63 C -ATOM 5627 CD2 LEU B 185 59.476 32.275 47.255 1.00 67.42 C -ATOM 0 H LEU B 185 62.637 31.025 49.631 1.00 70.40 H new -ATOM 0 HA LEU B 185 59.776 31.562 49.529 1.00 68.02 H new -ATOM 0 HB2 LEU B 185 61.680 29.745 48.017 1.00 67.72 H new -ATOM 0 HB3 LEU B 185 59.929 29.514 47.926 1.00 67.72 H new -ATOM 0 HG LEU B 185 61.561 31.905 46.972 1.00 67.85 H new -ATOM 0 HD11 LEU B 185 60.381 31.348 44.857 1.00 66.63 H new -ATOM 0 HD12 LEU B 185 61.294 29.933 45.483 1.00 66.63 H new -ATOM 0 HD13 LEU B 185 59.512 30.018 45.694 1.00 66.63 H new -ATOM 0 HD21 LEU B 185 59.432 33.025 46.451 1.00 67.42 H new -ATOM 0 HD22 LEU B 185 58.531 31.712 47.283 1.00 67.42 H new -ATOM 0 HD23 LEU B 185 59.629 32.781 48.220 1.00 67.42 H new -ATOM 5628 N ARG B 186 61.192 28.990 51.003 1.00 65.17 N -ATOM 5629 CA ARG B 186 60.945 27.892 51.932 1.00 65.34 C -ATOM 5630 C ARG B 186 60.205 28.453 53.158 1.00 64.74 C -ATOM 5631 O ARG B 186 59.159 27.941 53.561 1.00 64.99 O -ATOM 5632 CB ARG B 186 62.275 27.250 52.364 1.00 64.95 C -ATOM 5633 CG ARG B 186 62.119 26.081 53.330 1.00 64.78 C -ATOM 5634 CD ARG B 186 63.458 25.620 53.890 1.00 64.63 C -ATOM 5635 NE ARG B 186 63.298 24.549 54.873 1.00 62.59 N -ATOM 0 H ARG B 186 62.158 29.179 50.829 1.00 65.17 H new -ATOM 0 HA ARG B 186 60.334 27.118 51.444 1.00 65.34 H new -ATOM 0 HB2 ARG B 186 62.809 26.902 51.468 1.00 64.95 H new -ATOM 0 HB3 ARG B 186 62.905 28.019 52.835 1.00 64.95 H new -ATOM 0 HG2 ARG B 186 61.458 26.377 54.158 1.00 64.78 H new -ATOM 0 HG3 ARG B 186 61.630 25.242 52.813 1.00 64.78 H new -ATOM 0 HD2 ARG B 186 64.098 25.269 53.067 1.00 64.63 H new -ATOM 0 HD3 ARG B 186 63.973 26.472 54.357 1.00 64.63 H new -ATOM 5636 N ASP B 187 60.749 29.522 53.732 1.00 63.79 N -ATOM 5637 CA ASP B 187 60.155 30.164 54.903 1.00 62.82 C -ATOM 5638 C ASP B 187 58.724 30.656 54.638 1.00 61.07 C -ATOM 5639 O ASP B 187 57.770 30.182 55.252 1.00 60.47 O -ATOM 5640 CB ASP B 187 61.036 31.341 55.352 1.00 62.83 C -ATOM 0 H ASP B 187 61.590 29.957 53.409 1.00 63.79 H new -ATOM 0 HA ASP B 187 60.099 29.408 55.700 1.00 62.82 H new -ATOM 5641 N GLU B 188 58.592 31.603 53.718 1.00 59.65 N -ATOM 5642 CA GLU B 188 57.305 32.180 53.364 1.00 59.43 C -ATOM 5643 C GLU B 188 56.271 31.102 53.059 1.00 57.95 C -ATOM 5644 O GLU B 188 55.079 31.269 53.328 1.00 57.90 O -ATOM 5645 CB GLU B 188 57.470 33.092 52.151 1.00 62.87 C -ATOM 5646 CG GLU B 188 56.242 33.932 51.829 1.00 68.28 C -ATOM 5647 CD GLU B 188 56.470 34.862 50.646 1.00 71.02 C -ATOM 5648 OE1 GLU B 188 57.542 35.508 50.607 1.00 72.13 O -ATOM 5649 OE2 GLU B 188 55.579 34.951 49.768 1.00 71.62 O -ATOM 0 H GLU B 188 59.362 31.985 53.206 1.00 59.65 H new -ATOM 0 HA GLU B 188 56.944 32.761 54.226 1.00 59.43 H new -ATOM 0 HB2 GLU B 188 58.324 33.763 52.325 1.00 62.87 H new -ATOM 0 HB3 GLU B 188 57.719 32.476 51.274 1.00 62.87 H new -ATOM 0 HG2 GLU B 188 55.393 33.267 51.611 1.00 68.28 H new -ATOM 0 HG3 GLU B 188 55.966 34.527 52.712 1.00 68.28 H new -ATOM 5650 N GLY B 189 56.728 29.995 52.489 1.00 55.86 N -ATOM 5651 CA GLY B 189 55.817 28.912 52.179 1.00 53.12 C -ATOM 5652 C GLY B 189 55.366 28.235 53.458 1.00 51.35 C -ATOM 5653 O GLY B 189 54.211 27.839 53.593 1.00 51.26 O -ATOM 0 H GLY B 189 57.683 29.832 52.243 1.00 55.86 H new -ATOM 0 HA2 GLY B 189 54.945 29.299 51.631 1.00 53.12 H new -ATOM 0 HA3 GLY B 189 56.311 28.182 51.521 1.00 53.12 H new -ATOM 5654 N LYS B 190 56.288 28.099 54.404 1.00 50.85 N -ATOM 5655 CA LYS B 190 55.976 27.476 55.679 1.00 49.83 C -ATOM 5656 C LYS B 190 54.990 28.339 56.466 1.00 46.94 C -ATOM 5657 O LYS B 190 54.075 27.827 57.111 1.00 44.20 O -ATOM 5658 CB LYS B 190 57.250 27.280 56.502 1.00 53.32 C -ATOM 5659 CG LYS B 190 58.060 26.043 56.163 1.00 57.30 C -ATOM 5660 CD LYS B 190 59.276 25.995 57.076 1.00 60.77 C -ATOM 5661 CE LYS B 190 60.067 24.702 56.950 1.00 63.20 C -ATOM 5662 NZ LYS B 190 61.309 24.754 57.801 1.00 63.82 N -ATOM 0 H LYS B 190 57.235 28.406 54.312 1.00 50.85 H new -ATOM 0 HA LYS B 190 55.519 26.495 55.480 1.00 49.83 H new -ATOM 0 HB2 LYS B 190 57.891 28.164 56.370 1.00 53.32 H new -ATOM 0 HB3 LYS B 190 56.976 27.237 57.566 1.00 53.32 H new -ATOM 0 HG2 LYS B 190 57.448 25.138 56.294 1.00 57.30 H new -ATOM 0 HG3 LYS B 190 58.374 26.069 55.109 1.00 57.30 H new -ATOM 0 HD2 LYS B 190 59.935 26.845 56.844 1.00 60.77 H new -ATOM 0 HD3 LYS B 190 58.949 26.117 58.119 1.00 60.77 H new -ATOM 0 HE2 LYS B 190 59.441 23.851 57.257 1.00 63.20 H new -ATOM 0 HE3 LYS B 190 60.343 24.535 55.898 1.00 63.20 H new -ATOM 0 HZ1 LYS B 190 61.815 23.897 57.705 1.00 63.82 H new -ATOM 0 HZ2 LYS B 190 61.885 25.516 57.505 1.00 63.82 H new -ATOM 0 HZ3 LYS B 190 61.052 24.884 58.759 1.00 63.82 H new -ATOM 5663 N ALA B 191 55.190 29.649 56.411 1.00 44.55 N -ATOM 5664 CA ALA B 191 54.313 30.581 57.113 1.00 44.10 C -ATOM 5665 C ALA B 191 52.935 30.480 56.483 1.00 43.21 C -ATOM 5666 O ALA B 191 51.911 30.435 57.174 1.00 42.52 O -ATOM 5667 CB ALA B 191 54.851 32.009 56.988 1.00 43.55 C -ATOM 0 H ALA B 191 55.933 30.082 55.901 1.00 44.55 H new -ATOM 0 HA ALA B 191 54.264 30.332 58.183 1.00 44.10 H new -ATOM 0 HB1 ALA B 191 54.182 32.701 57.520 1.00 43.55 H new -ATOM 0 HB2 ALA B 191 55.858 32.062 57.428 1.00 43.55 H new -ATOM 0 HB3 ALA B 191 54.900 32.291 55.926 1.00 43.55 H new -ATOM 5668 N SER B 192 52.937 30.407 55.157 1.00 42.54 N -ATOM 5669 CA SER B 192 51.714 30.317 54.371 1.00 40.72 C -ATOM 5670 C SER B 192 50.938 29.057 54.711 1.00 39.28 C -ATOM 5671 O SER B 192 49.718 29.090 54.886 1.00 40.08 O -ATOM 5672 CB SER B 192 52.066 30.337 52.878 1.00 40.61 C -ATOM 5673 OG SER B 192 50.909 30.197 52.085 1.00 42.67 O -ATOM 0 H SER B 192 53.772 30.409 54.607 1.00 42.54 H new -ATOM 0 HA SER B 192 51.076 31.180 54.611 1.00 40.72 H new -ATOM 0 HB2 SER B 192 52.574 31.281 52.629 1.00 40.61 H new -ATOM 0 HB3 SER B 192 52.771 29.523 52.652 1.00 40.61 H new -ATOM 0 HG SER B 192 51.145 29.739 51.228 1.00 42.67 H new -ATOM 5674 N SER B 193 51.649 27.940 54.799 1.00 37.39 N -ATOM 5675 CA SER B 193 51.021 26.671 55.135 1.00 36.35 C -ATOM 5676 C SER B 193 50.339 26.749 56.511 1.00 36.17 C -ATOM 5677 O SER B 193 49.232 26.225 56.698 1.00 36.26 O -ATOM 5678 CB SER B 193 52.073 25.571 55.157 1.00 37.65 C -ATOM 5679 OG SER B 193 51.519 24.356 55.621 1.00 41.14 O -ATOM 0 H SER B 193 52.636 27.889 54.646 1.00 37.39 H new -ATOM 0 HA SER B 193 50.259 26.446 54.374 1.00 36.35 H new -ATOM 0 HB2 SER B 193 52.484 25.430 54.147 1.00 37.65 H new -ATOM 0 HB3 SER B 193 52.909 25.870 55.806 1.00 37.65 H new -ATOM 0 HG SER B 193 52.155 23.607 55.435 1.00 41.14 H new -ATOM 5680 N ALA B 194 51.005 27.413 57.455 1.00 34.61 N -ATOM 5681 CA ALA B 194 50.500 27.566 58.828 1.00 37.33 C -ATOM 5682 C ALA B 194 49.207 28.400 58.907 1.00 36.09 C -ATOM 5683 O ALA B 194 48.223 27.959 59.505 1.00 36.93 O -ATOM 5684 CB ALA B 194 51.595 28.175 59.722 1.00 33.28 C -ATOM 0 H ALA B 194 51.890 27.852 57.298 1.00 34.61 H new -ATOM 0 HA ALA B 194 50.240 26.561 59.192 1.00 37.33 H new -ATOM 0 HB1 ALA B 194 51.212 28.287 60.747 1.00 33.28 H new -ATOM 0 HB2 ALA B 194 52.473 27.513 59.730 1.00 33.28 H new -ATOM 0 HB3 ALA B 194 51.883 29.161 59.329 1.00 33.28 H new -ATOM 5685 N LYS B 195 49.209 29.585 58.293 1.00 37.94 N -ATOM 5686 CA LYS B 195 48.021 30.447 58.274 1.00 36.70 C -ATOM 5687 C LYS B 195 46.844 29.685 57.703 1.00 34.68 C -ATOM 5688 O LYS B 195 45.720 29.813 58.173 1.00 35.56 O -ATOM 5689 CB LYS B 195 48.229 31.671 57.382 1.00 40.31 C -ATOM 5690 CG LYS B 195 49.066 32.784 57.951 1.00 45.62 C -ATOM 5691 CD LYS B 195 49.155 33.921 56.928 1.00 50.53 C -ATOM 5692 CE LYS B 195 50.038 35.075 57.426 1.00 55.35 C -ATOM 5693 NZ LYS B 195 50.421 36.021 56.317 1.00 58.65 N -ATOM 0 H LYS B 195 50.001 29.963 57.813 1.00 37.94 H new -ATOM 0 HA LYS B 195 47.837 30.764 59.311 1.00 36.70 H new -ATOM 0 HB2 LYS B 195 48.694 31.337 56.443 1.00 40.31 H new -ATOM 0 HB3 LYS B 195 47.241 32.081 57.124 1.00 40.31 H new -ATOM 0 HG2 LYS B 195 48.622 33.151 58.888 1.00 45.62 H new -ATOM 0 HG3 LYS B 195 50.073 32.414 58.195 1.00 45.62 H new -ATOM 0 HD2 LYS B 195 49.561 33.532 55.983 1.00 50.53 H new -ATOM 0 HD3 LYS B 195 48.145 34.300 56.713 1.00 50.53 H new -ATOM 0 HE2 LYS B 195 49.504 35.631 58.211 1.00 55.35 H new -ATOM 0 HE3 LYS B 195 50.949 34.665 57.886 1.00 55.35 H new -ATOM 0 HZ1 LYS B 195 50.993 36.753 56.686 1.00 58.65 H new -ATOM 0 HZ2 LYS B 195 50.929 35.523 55.614 1.00 58.65 H new -ATOM 0 HZ3 LYS B 195 49.595 36.415 55.914 1.00 58.65 H new -ATOM 5694 N GLN B 196 47.090 28.893 56.667 1.00 34.58 N -ATOM 5695 CA GLN B 196 45.985 28.161 56.063 1.00 34.07 C -ATOM 5696 C GLN B 196 45.504 27.052 56.987 1.00 33.15 C -ATOM 5697 O GLN B 196 44.290 26.836 57.125 1.00 34.59 O -ATOM 5698 CB GLN B 196 46.393 27.588 54.690 1.00 31.18 C -ATOM 5699 CG GLN B 196 45.219 27.057 53.852 1.00 27.73 C -ATOM 5700 CD GLN B 196 44.157 28.125 53.591 1.00 29.65 C -ATOM 5701 OE1 GLN B 196 44.448 29.323 53.599 1.00 35.81 O -ATOM 5702 NE2 GLN B 196 42.927 27.694 53.342 1.00 29.50 N -ATOM 0 H GLN B 196 47.987 28.747 56.250 1.00 34.58 H new -ATOM 0 HA GLN B 196 45.153 28.864 55.908 1.00 34.07 H new -ATOM 0 HB2 GLN B 196 46.911 28.372 54.118 1.00 31.18 H new -ATOM 0 HB3 GLN B 196 47.115 26.773 54.846 1.00 31.18 H new -ATOM 0 HG2 GLN B 196 45.599 26.680 52.891 1.00 27.73 H new -ATOM 0 HG3 GLN B 196 44.757 26.205 54.372 1.00 27.73 H new -ATOM 0 HE21 GLN B 196 42.196 28.350 53.152 1.00 29.50 H new -ATOM 0 HE22 GLN B 196 42.731 26.713 53.345 1.00 29.50 H new -ATOM 5703 N ARG B 197 46.440 26.355 57.635 1.00 33.90 N -ATOM 5704 CA ARG B 197 46.062 25.258 58.544 1.00 34.64 C -ATOM 5705 C ARG B 197 45.116 25.792 59.629 1.00 34.28 C -ATOM 5706 O ARG B 197 44.185 25.111 60.063 1.00 34.96 O -ATOM 5707 CB ARG B 197 47.303 24.625 59.196 1.00 33.19 C -ATOM 5708 CG ARG B 197 46.975 23.323 59.925 1.00 35.70 C -ATOM 5709 CD ARG B 197 46.468 22.291 58.930 1.00 35.95 C -ATOM 5710 NE ARG B 197 46.103 21.012 59.522 1.00 35.67 N -ATOM 5711 CZ ARG B 197 44.907 20.733 60.031 1.00 39.89 C -ATOM 5712 NH1 ARG B 197 43.950 21.656 60.028 1.00 42.11 N -ATOM 5713 NH2 ARG B 197 44.653 19.520 60.517 1.00 36.30 N -ATOM 0 H ARG B 197 47.424 26.517 57.556 1.00 33.90 H new -ATOM 0 HA ARG B 197 45.551 24.481 57.957 1.00 34.64 H new -ATOM 0 HB2 ARG B 197 48.061 24.429 58.423 1.00 33.19 H new -ATOM 0 HB3 ARG B 197 47.745 25.339 59.906 1.00 33.19 H new -ATOM 0 HG2 ARG B 197 47.871 22.943 60.438 1.00 35.70 H new -ATOM 0 HG3 ARG B 197 46.214 23.506 60.698 1.00 35.70 H new -ATOM 0 HD2 ARG B 197 45.592 22.703 58.408 1.00 35.95 H new -ATOM 0 HD3 ARG B 197 47.244 22.121 58.170 1.00 35.95 H new -ATOM 0 HE ARG B 197 46.799 20.295 59.547 1.00 35.67 H new -ATOM 0 HH11 ARG B 197 44.130 22.561 59.643 1.00 42.11 H new -ATOM 0 HH12 ARG B 197 43.051 21.445 60.411 1.00 42.11 H new -ATOM 0 HH21 ARG B 197 45.363 18.816 60.500 1.00 36.30 H new -ATOM 0 HH22 ARG B 197 43.752 19.313 60.899 1.00 36.30 H new -ATOM 5714 N LEU B 198 45.358 27.022 60.057 1.00 33.51 N -ATOM 5715 CA LEU B 198 44.497 27.651 61.053 1.00 37.00 C -ATOM 5716 C LEU B 198 43.090 27.895 60.472 1.00 37.80 C -ATOM 5717 O LEU B 198 42.082 27.657 61.151 1.00 39.40 O -ATOM 5718 CB LEU B 198 45.129 28.972 61.524 1.00 36.66 C -ATOM 5719 CG LEU B 198 44.314 29.860 62.465 1.00 39.04 C -ATOM 5720 CD1 LEU B 198 43.925 29.101 63.699 1.00 36.77 C -ATOM 5721 CD2 LEU B 198 45.126 31.083 62.833 1.00 37.99 C -ATOM 0 H LEU B 198 46.119 27.590 59.742 1.00 33.51 H new -ATOM 0 HA LEU B 198 44.396 26.979 61.918 1.00 37.00 H new -ATOM 0 HB2 LEU B 198 46.079 28.732 62.025 1.00 36.66 H new -ATOM 0 HB3 LEU B 198 45.377 29.565 60.631 1.00 36.66 H new -ATOM 0 HG LEU B 198 43.393 30.177 61.953 1.00 39.04 H new -ATOM 0 HD11 LEU B 198 43.340 29.755 64.363 1.00 36.77 H new -ATOM 0 HD12 LEU B 198 43.318 28.228 63.417 1.00 36.77 H new -ATOM 0 HD13 LEU B 198 44.831 28.763 64.223 1.00 36.77 H new -ATOM 0 HD21 LEU B 198 44.540 31.722 63.510 1.00 37.99 H new -ATOM 0 HD22 LEU B 198 46.053 30.771 63.335 1.00 37.99 H new -ATOM 0 HD23 LEU B 198 45.375 31.646 61.922 1.00 37.99 H new -ATOM 5722 N LYS B 199 43.006 28.344 59.217 1.00 36.84 N -ATOM 5723 CA LYS B 199 41.699 28.588 58.602 1.00 35.52 C -ATOM 5724 C LYS B 199 40.940 27.282 58.498 1.00 34.42 C -ATOM 5725 O LYS B 199 39.743 27.220 58.756 1.00 34.08 O -ATOM 5726 CB LYS B 199 41.823 29.188 57.181 1.00 35.63 C -ATOM 5727 CG LYS B 199 42.481 30.573 57.066 1.00 35.46 C -ATOM 5728 CD LYS B 199 41.953 31.304 55.838 1.00 33.47 C -ATOM 5729 CE LYS B 199 42.851 32.438 55.380 1.00 34.72 C -ATOM 5730 NZ LYS B 199 43.824 32.922 56.391 1.00 38.52 N -ATOM 0 H LYS B 199 43.792 28.538 58.630 1.00 36.84 H new -ATOM 0 HA LYS B 199 41.169 29.310 59.240 1.00 35.52 H new -ATOM 0 HB2 LYS B 199 42.397 28.484 56.561 1.00 35.63 H new -ATOM 0 HB3 LYS B 199 40.814 29.251 56.747 1.00 35.63 H new -ATOM 0 HG2 LYS B 199 42.273 31.163 57.971 1.00 35.46 H new -ATOM 0 HG3 LYS B 199 43.573 30.464 56.996 1.00 35.46 H new -ATOM 0 HD2 LYS B 199 41.835 30.584 55.015 1.00 33.47 H new -ATOM 0 HD3 LYS B 199 40.953 31.705 56.061 1.00 33.47 H new -ATOM 0 HE2 LYS B 199 43.406 32.108 54.489 1.00 34.72 H new -ATOM 0 HE3 LYS B 199 42.218 33.283 55.070 1.00 34.72 H new -ATOM 0 HZ1 LYS B 199 44.169 33.820 56.119 1.00 38.52 H new -ATOM 0 HZ2 LYS B 199 43.373 32.994 57.281 1.00 38.52 H new -ATOM 0 HZ3 LYS B 199 44.586 32.278 56.456 1.00 38.52 H new -ATOM 5731 N CYS B 200 41.628 26.229 58.090 1.00 34.53 N -ATOM 5732 CA CYS B 200 40.944 24.954 57.968 1.00 35.08 C -ATOM 5733 C CYS B 200 40.556 24.403 59.352 1.00 36.28 C -ATOM 5734 O CYS B 200 39.460 23.847 59.528 1.00 37.18 O -ATOM 5735 CB CYS B 200 41.818 23.960 57.189 1.00 38.93 C -ATOM 5736 SG CYS B 200 42.147 24.434 55.445 1.00 40.67 S -ATOM 0 H CYS B 200 42.599 26.227 57.851 1.00 34.53 H new -ATOM 0 HA CYS B 200 40.011 25.104 57.405 1.00 35.08 H new -ATOM 0 HB2 CYS B 200 42.779 23.849 57.712 1.00 38.93 H new -ATOM 0 HB3 CYS B 200 41.329 22.975 57.201 1.00 38.93 H new -ATOM 5737 N ALA B 201 41.422 24.550 60.352 1.00 36.36 N -ATOM 5738 CA ALA B 201 41.045 24.062 61.688 1.00 38.12 C -ATOM 5739 C ALA B 201 39.800 24.821 62.179 1.00 37.73 C -ATOM 5740 O ALA B 201 38.851 24.221 62.695 1.00 36.83 O -ATOM 5741 CB ALA B 201 42.196 24.255 62.670 1.00 37.60 C -ATOM 0 H ALA B 201 42.326 24.971 60.280 1.00 36.36 H new -ATOM 0 HA ALA B 201 40.817 22.988 61.626 1.00 38.12 H new -ATOM 0 HB1 ALA B 201 41.898 23.886 63.662 1.00 37.60 H new -ATOM 0 HB2 ALA B 201 43.075 23.695 62.320 1.00 37.60 H new -ATOM 0 HB3 ALA B 201 42.446 25.324 62.737 1.00 37.60 H new -ATOM 5742 N SER B 202 39.798 26.139 61.997 1.00 37.04 N -ATOM 5743 CA SER B 202 38.666 26.943 62.449 1.00 38.47 C -ATOM 5744 C SER B 202 37.364 26.446 61.853 1.00 40.00 C -ATOM 5745 O SER B 202 36.384 26.203 62.575 1.00 39.28 O -ATOM 5746 CB SER B 202 38.860 28.402 62.067 1.00 37.31 C -ATOM 5747 OG SER B 202 40.160 28.814 62.397 1.00 37.03 O -ATOM 0 H SER B 202 40.535 26.654 61.559 1.00 37.04 H new -ATOM 0 HA SER B 202 38.616 26.850 63.544 1.00 38.47 H new -ATOM 0 HB2 SER B 202 38.686 28.534 60.989 1.00 37.31 H new -ATOM 0 HB3 SER B 202 38.123 29.029 62.591 1.00 37.31 H new -ATOM 0 HG SER B 202 40.773 28.633 61.628 1.00 37.03 H new -ATOM 5748 N LEU B 203 37.354 26.307 60.531 1.00 41.67 N -ATOM 5749 CA LEU B 203 36.163 25.846 59.824 1.00 43.50 C -ATOM 5750 C LEU B 203 35.743 24.437 60.224 1.00 45.25 C -ATOM 5751 O LEU B 203 34.572 24.186 60.485 1.00 46.28 O -ATOM 5752 CB LEU B 203 36.392 25.898 58.309 1.00 42.46 C -ATOM 5753 CG LEU B 203 36.205 27.272 57.658 1.00 40.92 C -ATOM 5754 CD1 LEU B 203 36.584 27.218 56.187 1.00 41.65 C -ATOM 5755 CD2 LEU B 203 34.760 27.687 57.796 1.00 38.86 C -ATOM 0 H LEU B 203 38.138 26.502 59.941 1.00 41.67 H new -ATOM 0 HA LEU B 203 35.347 26.526 60.110 1.00 43.50 H new -ATOM 0 HB2 LEU B 203 37.414 25.549 58.099 1.00 42.46 H new -ATOM 0 HB3 LEU B 203 35.704 25.188 57.828 1.00 42.46 H new -ATOM 0 HG LEU B 203 36.856 28.003 58.160 1.00 40.92 H new -ATOM 0 HD11 LEU B 203 36.444 28.211 55.735 1.00 41.65 H new -ATOM 0 HD12 LEU B 203 37.637 26.917 56.090 1.00 41.65 H new -ATOM 0 HD13 LEU B 203 35.945 26.487 55.670 1.00 41.65 H new -ATOM 0 HD21 LEU B 203 34.615 28.673 57.331 1.00 38.86 H new -ATOM 0 HD22 LEU B 203 34.116 26.948 57.296 1.00 38.86 H new -ATOM 0 HD23 LEU B 203 34.494 27.742 58.862 1.00 38.86 H new -ATOM 5756 N GLN B 204 36.700 23.522 60.288 1.00 47.84 N -ATOM 5757 CA GLN B 204 36.394 22.138 60.624 1.00 50.48 C -ATOM 5758 C GLN B 204 36.066 21.818 62.076 1.00 50.88 C -ATOM 5759 O GLN B 204 35.154 21.023 62.337 1.00 52.13 O -ATOM 5760 CB GLN B 204 37.534 21.234 60.158 1.00 53.13 C -ATOM 5761 CG GLN B 204 37.423 20.825 58.703 1.00 60.28 C -ATOM 5762 CD GLN B 204 38.745 20.363 58.120 1.00 63.66 C -ATOM 5763 OE1 GLN B 204 39.488 19.602 58.749 1.00 66.88 O -ATOM 5764 NE2 GLN B 204 39.043 20.813 56.904 1.00 64.95 N -ATOM 0 H GLN B 204 37.668 23.706 60.117 1.00 47.84 H new -ATOM 0 HA GLN B 204 35.450 21.949 60.092 1.00 50.48 H new -ATOM 0 HB2 GLN B 204 38.491 21.754 60.313 1.00 53.13 H new -ATOM 0 HB3 GLN B 204 37.554 20.330 60.784 1.00 53.13 H new -ATOM 0 HG2 GLN B 204 36.684 20.016 58.610 1.00 60.28 H new -ATOM 0 HG3 GLN B 204 37.046 21.675 58.116 1.00 60.28 H new -ATOM 0 HE21 GLN B 204 39.897 20.536 56.464 1.00 64.95 H new -ATOM 0 HE22 GLN B 204 38.413 21.428 56.430 1.00 64.95 H new -ATOM 5765 N LYS B 205 36.790 22.415 63.020 1.00 49.21 N -ATOM 5766 CA LYS B 205 36.545 22.115 64.430 1.00 48.66 C -ATOM 5767 C LYS B 205 35.548 23.066 65.089 1.00 47.78 C -ATOM 5768 O LYS B 205 34.694 22.632 65.849 1.00 47.92 O -ATOM 5769 CB LYS B 205 37.866 22.131 65.206 1.00 47.92 C -ATOM 5770 CG LYS B 205 38.963 21.313 64.561 1.00 51.35 C -ATOM 0 H LYS B 205 37.518 23.079 62.846 1.00 49.21 H new -ATOM 0 HA LYS B 205 36.094 21.112 64.461 1.00 48.66 H new -ATOM 0 HB2 LYS B 205 38.208 23.171 65.307 1.00 47.92 H new -ATOM 0 HB3 LYS B 205 37.688 21.751 66.223 1.00 47.92 H new -ATOM 5771 N PHE B 206 35.641 24.354 64.778 1.00 47.22 N -ATOM 5772 CA PHE B 206 34.757 25.351 65.374 1.00 46.31 C -ATOM 5773 C PHE B 206 33.546 25.781 64.565 1.00 47.63 C -ATOM 5774 O PHE B 206 32.614 26.356 65.112 1.00 50.16 O -ATOM 5775 CB PHE B 206 35.591 26.557 65.771 1.00 44.59 C -ATOM 5776 CG PHE B 206 36.607 26.230 66.805 1.00 45.20 C -ATOM 5777 CD1 PHE B 206 36.249 26.181 68.154 1.00 42.35 C -ATOM 5778 CD2 PHE B 206 37.893 25.841 66.432 1.00 45.66 C -ATOM 5779 CE1 PHE B 206 37.152 25.745 69.114 1.00 43.27 C -ATOM 5780 CE2 PHE B 206 38.816 25.398 67.391 1.00 45.72 C -ATOM 5781 CZ PHE B 206 38.445 25.350 68.733 1.00 43.78 C -ATOM 0 H PHE B 206 36.306 24.726 64.130 1.00 47.22 H new -ATOM 0 HA PHE B 206 34.302 24.849 66.240 1.00 46.31 H new -ATOM 0 HB2 PHE B 206 36.095 26.959 64.880 1.00 44.59 H new -ATOM 0 HB3 PHE B 206 34.928 27.349 66.150 1.00 44.59 H new -ATOM 0 HD1 PHE B 206 35.239 26.492 68.460 1.00 42.35 H new -ATOM 0 HD2 PHE B 206 38.187 25.882 65.373 1.00 45.66 H new -ATOM 0 HE1 PHE B 206 36.855 25.709 70.173 1.00 43.27 H new -ATOM 0 HE2 PHE B 206 39.827 25.090 67.085 1.00 45.72 H new -ATOM 0 HZ PHE B 206 39.162 25.004 69.492 1.00 43.78 H new -ATOM 5782 N GLY B 207 33.532 25.519 63.267 1.00 47.99 N -ATOM 5783 CA GLY B 207 32.361 25.910 62.503 1.00 48.23 C -ATOM 5784 C GLY B 207 32.409 27.221 61.734 1.00 48.83 C -ATOM 5785 O GLY B 207 33.212 28.120 61.992 1.00 46.82 O -ATOM 0 H GLY B 207 34.263 25.070 62.753 1.00 47.99 H new -ATOM 0 HA2 GLY B 207 32.146 25.106 61.784 1.00 48.23 H new -ATOM 0 HA3 GLY B 207 31.508 25.958 63.196 1.00 48.23 H new -ATOM 5786 N GLU B 208 31.510 27.308 60.765 1.00 50.19 N -ATOM 5787 CA GLU B 208 31.388 28.467 59.894 1.00 50.74 C -ATOM 5788 C GLU B 208 31.274 29.786 60.652 1.00 48.76 C -ATOM 5789 O GLU B 208 31.961 30.766 60.339 1.00 49.22 O -ATOM 5790 CB GLU B 208 30.176 28.259 58.983 1.00 53.17 C -ATOM 5791 CG GLU B 208 29.671 29.500 58.275 1.00 57.72 C -ATOM 5792 CD GLU B 208 28.732 29.151 57.137 1.00 60.60 C -ATOM 5793 OE1 GLU B 208 27.730 28.443 57.384 1.00 62.67 O -ATOM 5794 OE2 GLU B 208 29.002 29.577 55.996 1.00 61.80 O -ATOM 0 H GLU B 208 30.851 26.583 60.563 1.00 50.19 H new -ATOM 0 HA GLU B 208 32.312 28.547 59.303 1.00 50.74 H new -ATOM 0 HB2 GLU B 208 30.435 27.505 58.225 1.00 53.17 H new -ATOM 0 HB3 GLU B 208 29.355 27.842 59.584 1.00 53.17 H new -ATOM 0 HG2 GLU B 208 29.151 30.148 58.995 1.00 57.72 H new -ATOM 0 HG3 GLU B 208 30.525 30.074 57.885 1.00 57.72 H new -ATOM 5795 N ARG B 209 30.418 29.811 61.659 1.00 46.49 N -ATOM 5796 CA ARG B 209 30.227 31.027 62.425 1.00 44.90 C -ATOM 5797 C ARG B 209 31.541 31.521 63.016 1.00 43.88 C -ATOM 5798 O ARG B 209 31.731 32.715 63.214 1.00 44.66 O -ATOM 5799 CB ARG B 209 29.190 30.793 63.530 1.00 45.84 C -ATOM 5800 CG ARG B 209 28.814 32.044 64.303 1.00 46.78 C -ATOM 0 H ARG B 209 29.865 29.032 61.955 1.00 46.49 H new -ATOM 0 HA ARG B 209 29.855 31.808 61.746 1.00 44.90 H new -ATOM 0 HB2 ARG B 209 28.281 30.366 63.080 1.00 45.84 H new -ATOM 0 HB3 ARG B 209 29.583 30.045 64.234 1.00 45.84 H new -ATOM 5801 N ALA B 210 32.468 30.615 63.288 1.00 43.61 N -ATOM 5802 CA ALA B 210 33.740 31.049 63.864 1.00 43.17 C -ATOM 5803 C ALA B 210 34.624 31.683 62.792 1.00 41.68 C -ATOM 5804 O ALA B 210 35.285 32.695 63.035 1.00 42.43 O -ATOM 5805 CB ALA B 210 34.462 29.866 64.529 1.00 40.83 C -ATOM 0 H ALA B 210 32.377 29.631 63.132 1.00 43.61 H new -ATOM 0 HA ALA B 210 33.532 31.806 64.635 1.00 43.17 H new -ATOM 0 HB1 ALA B 210 35.415 30.211 64.956 1.00 40.83 H new -ATOM 0 HB2 ALA B 210 33.830 29.453 65.329 1.00 40.83 H new -ATOM 0 HB3 ALA B 210 34.658 29.086 63.778 1.00 40.83 H new -ATOM 5806 N PHE B 211 34.627 31.105 61.599 1.00 41.34 N -ATOM 5807 CA PHE B 211 35.451 31.666 60.535 1.00 42.26 C -ATOM 5808 C PHE B 211 34.912 33.033 60.105 1.00 42.04 C -ATOM 5809 O PHE B 211 35.681 33.978 59.910 1.00 41.43 O -ATOM 5810 CB PHE B 211 35.520 30.729 59.320 1.00 41.26 C -ATOM 5811 CG PHE B 211 36.461 31.212 58.257 1.00 43.38 C -ATOM 5812 CD1 PHE B 211 37.810 30.862 58.295 1.00 43.62 C -ATOM 5813 CD2 PHE B 211 36.019 32.090 57.265 1.00 44.58 C -ATOM 5814 CE1 PHE B 211 38.719 31.379 57.367 1.00 44.48 C -ATOM 5815 CE2 PHE B 211 36.908 32.625 56.320 1.00 46.33 C -ATOM 5816 CZ PHE B 211 38.267 32.269 56.370 1.00 47.18 C -ATOM 0 H PHE B 211 34.099 30.292 61.352 1.00 41.34 H new -ATOM 0 HA PHE B 211 36.469 31.785 60.934 1.00 42.26 H new -ATOM 0 HB2 PHE B 211 35.835 29.729 59.653 1.00 41.26 H new -ATOM 0 HB3 PHE B 211 34.513 30.622 58.889 1.00 41.26 H new -ATOM 0 HD1 PHE B 211 38.166 30.166 59.069 1.00 43.62 H new -ATOM 0 HD2 PHE B 211 34.955 32.367 57.224 1.00 44.58 H new -ATOM 0 HE1 PHE B 211 39.780 31.094 57.414 1.00 44.48 H new -ATOM 0 HE2 PHE B 211 36.544 33.317 55.546 1.00 46.33 H new -ATOM 0 HZ PHE B 211 38.974 32.682 55.636 1.00 47.18 H new -ATOM 5817 N LYS B 212 33.591 33.136 59.956 1.00 42.97 N -ATOM 5818 CA LYS B 212 32.976 34.401 59.552 1.00 42.94 C -ATOM 5819 C LYS B 212 33.336 35.517 60.512 1.00 40.69 C -ATOM 5820 O LYS B 212 33.651 36.629 60.090 1.00 42.39 O -ATOM 5821 CB LYS B 212 31.452 34.276 59.470 1.00 45.31 C -ATOM 5822 CG LYS B 212 30.944 33.478 58.268 1.00 48.84 C -ATOM 5823 CD LYS B 212 29.415 33.419 58.252 1.00 53.44 C -ATOM 5824 CE LYS B 212 28.887 32.593 57.089 1.00 54.08 C -ATOM 5825 NZ LYS B 212 27.466 32.180 57.321 1.00 56.36 N -ATOM 0 H LYS B 212 32.947 32.386 60.103 1.00 42.97 H new -ATOM 0 HA LYS B 212 33.369 34.645 58.554 1.00 42.94 H new -ATOM 0 HB2 LYS B 212 31.086 33.799 60.391 1.00 45.31 H new -ATOM 0 HB3 LYS B 212 31.016 35.285 59.435 1.00 45.31 H new -ATOM 0 HG2 LYS B 212 31.306 33.940 57.338 1.00 48.84 H new -ATOM 0 HG3 LYS B 212 31.353 32.458 58.301 1.00 48.84 H new -ATOM 0 HD2 LYS B 212 29.056 32.989 59.199 1.00 53.44 H new -ATOM 0 HD3 LYS B 212 29.010 34.440 58.189 1.00 53.44 H new -ATOM 0 HE2 LYS B 212 28.955 33.177 56.159 1.00 54.08 H new -ATOM 0 HE3 LYS B 212 29.515 31.700 56.955 1.00 54.08 H new -ATOM 0 HZ1 LYS B 212 27.144 31.640 56.544 1.00 56.36 H new -ATOM 0 HZ2 LYS B 212 27.410 31.630 58.154 1.00 56.36 H new -ATOM 0 HZ3 LYS B 212 26.894 32.994 57.420 1.00 56.36 H new -ATOM 5826 N ALA B 213 33.306 35.226 61.807 1.00 37.43 N -ATOM 5827 CA ALA B 213 33.625 36.244 62.801 1.00 33.43 C -ATOM 5828 C ALA B 213 35.068 36.685 62.652 1.00 33.44 C -ATOM 5829 O ALA B 213 35.377 37.868 62.712 1.00 33.08 O -ATOM 5830 CB ALA B 213 33.375 35.700 64.196 1.00 38.48 C -ATOM 0 H ALA B 213 33.073 34.328 62.182 1.00 37.43 H new -ATOM 0 HA ALA B 213 32.976 37.118 62.642 1.00 33.43 H new -ATOM 0 HB1 ALA B 213 33.618 36.473 64.940 1.00 38.48 H new -ATOM 0 HB2 ALA B 213 32.317 35.415 64.295 1.00 38.48 H new -ATOM 0 HB3 ALA B 213 34.009 34.817 64.365 1.00 38.48 H new -ATOM 5831 N TRP B 214 35.972 35.728 62.481 1.00 33.43 N -ATOM 5832 CA TRP B 214 37.374 36.074 62.273 1.00 33.14 C -ATOM 5833 C TRP B 214 37.474 36.961 61.002 1.00 33.26 C -ATOM 5834 O TRP B 214 38.201 37.955 60.975 1.00 31.90 O -ATOM 5835 CB TRP B 214 38.211 34.796 62.082 1.00 30.78 C -ATOM 5836 CG TRP B 214 39.595 35.084 61.720 1.00 30.45 C -ATOM 5837 CD1 TRP B 214 40.603 35.440 62.565 1.00 30.64 C -ATOM 5838 CD2 TRP B 214 40.119 35.208 60.391 1.00 31.10 C -ATOM 5839 NE1 TRP B 214 41.722 35.782 61.846 1.00 34.01 N -ATOM 5840 CE2 TRP B 214 41.451 35.643 60.505 1.00 30.95 C -ATOM 5841 CE3 TRP B 214 39.589 34.983 59.112 1.00 34.61 C -ATOM 5842 CZ2 TRP B 214 42.259 35.885 59.400 1.00 34.94 C -ATOM 5843 CZ3 TRP B 214 40.389 35.222 58.009 1.00 36.07 C -ATOM 5844 CH2 TRP B 214 41.717 35.662 58.162 1.00 35.54 C -ATOM 0 H TRP B 214 35.772 34.748 62.482 1.00 33.43 H new -ATOM 0 HA TRP B 214 37.760 36.617 63.148 1.00 33.14 H new -ATOM 0 HB2 TRP B 214 38.193 34.208 63.011 1.00 30.78 H new -ATOM 0 HB3 TRP B 214 37.752 34.175 61.299 1.00 30.78 H new -ATOM 0 HD1 TRP B 214 40.531 35.452 63.663 1.00 30.64 H new -ATOM 0 HE1 TRP B 214 42.593 36.083 62.235 1.00 34.01 H new -ATOM 0 HE3 TRP B 214 38.557 34.623 58.988 1.00 34.61 H new -ATOM 0 HZ2 TRP B 214 43.293 36.242 59.515 1.00 34.94 H new -ATOM 0 HZ3 TRP B 214 39.982 35.066 56.999 1.00 36.07 H new -ATOM 0 HH2 TRP B 214 42.334 35.831 57.267 1.00 35.54 H new -ATOM 5845 N ALA B 215 36.737 36.587 59.956 1.00 35.41 N -ATOM 5846 CA ALA B 215 36.732 37.329 58.684 1.00 38.95 C -ATOM 5847 C ALA B 215 36.252 38.778 58.830 1.00 41.23 C -ATOM 5848 O ALA B 215 36.952 39.722 58.432 1.00 40.90 O -ATOM 5849 CB ALA B 215 35.853 36.609 57.674 1.00 39.58 C -ATOM 0 H ALA B 215 36.141 35.784 59.960 1.00 35.41 H new -ATOM 0 HA ALA B 215 37.775 37.367 58.338 1.00 38.95 H new -ATOM 0 HB1 ALA B 215 35.852 37.166 56.725 1.00 39.58 H new -ATOM 0 HB2 ALA B 215 36.245 35.595 57.503 1.00 39.58 H new -ATOM 0 HB3 ALA B 215 34.826 36.544 58.062 1.00 39.58 H new -ATOM 5850 N VAL B 216 35.052 38.952 59.386 1.00 41.87 N -ATOM 5851 CA VAL B 216 34.502 40.290 59.576 1.00 41.00 C -ATOM 5852 C VAL B 216 35.530 41.186 60.230 1.00 41.67 C -ATOM 5853 O VAL B 216 35.835 42.272 59.719 1.00 42.28 O -ATOM 5854 CB VAL B 216 33.239 40.283 60.471 1.00 40.67 C -ATOM 5855 CG1 VAL B 216 32.845 41.708 60.819 1.00 40.00 C -ATOM 5856 CG2 VAL B 216 32.098 39.576 59.759 1.00 39.74 C -ATOM 0 H VAL B 216 34.463 38.208 59.702 1.00 41.87 H new -ATOM 0 HA VAL B 216 34.229 40.663 58.578 1.00 41.00 H new -ATOM 0 HB VAL B 216 33.460 39.740 61.402 1.00 40.67 H new -ATOM 0 HG11 VAL B 216 31.947 41.696 61.455 1.00 40.00 H new -ATOM 0 HG12 VAL B 216 33.670 42.195 61.359 1.00 40.00 H new -ATOM 0 HG13 VAL B 216 32.632 42.266 59.895 1.00 40.00 H new -ATOM 0 HG21 VAL B 216 31.206 39.577 60.403 1.00 39.74 H new -ATOM 0 HG22 VAL B 216 31.871 40.100 58.819 1.00 39.74 H new -ATOM 0 HG23 VAL B 216 32.389 38.538 59.539 1.00 39.74 H new -ATOM 5857 N ALA B 217 36.076 40.729 61.357 1.00 40.16 N -ATOM 5858 CA ALA B 217 37.059 41.519 62.086 1.00 38.00 C -ATOM 5859 C ALA B 217 38.302 41.814 61.270 1.00 38.54 C -ATOM 5860 O ALA B 217 38.767 42.955 61.215 1.00 40.12 O -ATOM 5861 CB ALA B 217 37.439 40.817 63.360 1.00 36.81 C -ATOM 0 H ALA B 217 35.860 39.844 61.770 1.00 40.16 H new -ATOM 0 HA ALA B 217 36.587 42.486 62.313 1.00 38.00 H new -ATOM 0 HB1 ALA B 217 38.181 41.420 63.904 1.00 36.81 H new -ATOM 0 HB2 ALA B 217 36.545 40.684 63.987 1.00 36.81 H new -ATOM 0 HB3 ALA B 217 37.870 39.833 63.123 1.00 36.81 H new -ATOM 5862 N ARG B 218 38.849 40.791 60.625 1.00 38.76 N -ATOM 5863 CA ARG B 218 40.054 40.994 59.836 1.00 39.31 C -ATOM 5864 C ARG B 218 39.835 41.917 58.630 1.00 39.54 C -ATOM 5865 O ARG B 218 40.672 42.769 58.352 1.00 39.08 O -ATOM 5866 CB ARG B 218 40.619 39.646 59.365 1.00 39.38 C -ATOM 5867 CG ARG B 218 41.901 39.772 58.567 1.00 43.64 C -ATOM 5868 CD ARG B 218 43.037 40.213 59.463 1.00 48.94 C -ATOM 5869 NE ARG B 218 44.202 40.704 58.720 1.00 54.42 N -ATOM 5870 CZ ARG B 218 44.426 41.992 58.453 1.00 58.21 C -ATOM 5871 NH1 ARG B 218 43.569 42.928 58.863 1.00 59.13 N -ATOM 5872 NH2 ARG B 218 45.511 42.350 57.782 1.00 60.19 N -ATOM 0 H ARG B 218 38.495 39.856 60.631 1.00 38.76 H new -ATOM 0 HA ARG B 218 40.778 41.493 60.497 1.00 39.31 H new -ATOM 0 HB2 ARG B 218 40.804 39.009 60.242 1.00 39.38 H new -ATOM 0 HB3 ARG B 218 39.863 39.136 58.750 1.00 39.38 H new -ATOM 0 HG2 ARG B 218 42.147 38.807 58.100 1.00 43.64 H new -ATOM 0 HG3 ARG B 218 41.764 40.498 57.752 1.00 43.64 H new -ATOM 0 HD2 ARG B 218 42.678 41.006 60.135 1.00 48.94 H new -ATOM 0 HD3 ARG B 218 43.344 39.368 60.097 1.00 48.94 H new -ATOM 0 HE ARG B 218 44.868 40.033 58.394 1.00 54.42 H new -ATOM 0 HH11 ARG B 218 42.751 42.667 59.375 1.00 59.13 H new -ATOM 0 HH12 ARG B 218 43.745 43.891 58.658 1.00 59.13 H new -ATOM 0 HH21 ARG B 218 46.162 41.655 57.476 1.00 60.19 H new -ATOM 0 HH22 ARG B 218 45.679 43.315 57.582 1.00 60.19 H new -ATOM 5873 N LEU B 219 38.735 41.737 57.902 1.00 39.80 N -ATOM 5874 CA LEU B 219 38.482 42.583 56.732 1.00 42.34 C -ATOM 5875 C LEU B 219 38.059 43.999 57.145 1.00 43.42 C -ATOM 5876 O LEU B 219 38.357 44.962 56.442 1.00 45.54 O -ATOM 5877 CB LEU B 219 37.445 41.929 55.797 1.00 39.73 C -ATOM 5878 CG LEU B 219 37.800 40.491 55.363 1.00 39.91 C -ATOM 5879 CD1 LEU B 219 36.847 39.996 54.309 1.00 40.77 C -ATOM 5880 CD2 LEU B 219 39.204 40.442 54.812 1.00 38.40 C -ATOM 0 H LEU B 219 38.035 41.048 58.088 1.00 39.80 H new -ATOM 0 HA LEU B 219 39.424 42.678 56.172 1.00 42.34 H new -ATOM 0 HB2 LEU B 219 36.469 41.916 56.303 1.00 39.73 H new -ATOM 0 HB3 LEU B 219 37.333 42.554 54.899 1.00 39.73 H new -ATOM 0 HG LEU B 219 37.724 39.846 56.251 1.00 39.91 H new -ATOM 0 HD11 LEU B 219 37.121 38.971 54.018 1.00 40.77 H new -ATOM 0 HD12 LEU B 219 35.822 40.001 54.709 1.00 40.77 H new -ATOM 0 HD13 LEU B 219 36.900 40.653 53.429 1.00 40.77 H new -ATOM 0 HD21 LEU B 219 39.443 39.412 54.507 1.00 38.40 H new -ATOM 0 HD22 LEU B 219 39.280 41.109 53.941 1.00 38.40 H new -ATOM 0 HD23 LEU B 219 39.914 40.769 55.586 1.00 38.40 H new -ATOM 5881 N SER B 220 37.402 44.137 58.296 1.00 44.12 N -ATOM 5882 CA SER B 220 37.008 45.462 58.763 1.00 46.17 C -ATOM 5883 C SER B 220 38.240 46.279 59.134 1.00 47.50 C -ATOM 5884 O SER B 220 38.234 47.501 59.010 1.00 48.50 O -ATOM 5885 CB SER B 220 36.057 45.370 59.965 1.00 43.58 C -ATOM 5886 OG SER B 220 34.774 44.915 59.562 1.00 40.66 O -ATOM 0 H SER B 220 37.142 43.381 58.897 1.00 44.12 H new -ATOM 0 HA SER B 220 36.475 45.964 57.942 1.00 46.17 H new -ATOM 0 HB2 SER B 220 36.475 44.684 60.717 1.00 43.58 H new -ATOM 0 HB3 SER B 220 35.967 46.356 60.444 1.00 43.58 H new -ATOM 0 HG SER B 220 34.777 43.917 59.503 1.00 40.66 H new -ATOM 5887 N GLN B 221 39.295 45.618 59.603 1.00 48.93 N -ATOM 5888 CA GLN B 221 40.534 46.328 59.944 1.00 50.31 C -ATOM 5889 C GLN B 221 41.248 46.773 58.664 1.00 51.10 C -ATOM 5890 O GLN B 221 41.871 47.839 58.618 1.00 49.92 O -ATOM 5891 CB GLN B 221 41.509 45.427 60.703 1.00 51.02 C -ATOM 5892 CG GLN B 221 41.213 45.220 62.162 1.00 54.67 C -ATOM 5893 CD GLN B 221 42.273 44.363 62.816 1.00 53.49 C -ATOM 5894 OE1 GLN B 221 42.564 43.269 62.341 1.00 56.38 O -ATOM 5895 NE2 GLN B 221 42.859 44.852 63.903 1.00 50.66 N -ATOM 0 H GLN B 221 39.322 44.630 59.752 1.00 48.93 H new -ATOM 0 HA GLN B 221 40.249 47.186 60.571 1.00 50.31 H new -ATOM 0 HB2 GLN B 221 41.529 44.444 60.210 1.00 51.02 H new -ATOM 0 HB3 GLN B 221 42.519 45.853 60.611 1.00 51.02 H new -ATOM 0 HG2 GLN B 221 41.159 46.194 62.670 1.00 54.67 H new -ATOM 0 HG3 GLN B 221 40.229 44.742 62.276 1.00 54.67 H new -ATOM 0 HE21 GLN B 221 43.569 44.324 64.369 1.00 50.66 H new -ATOM 0 HE22 GLN B 221 42.590 45.748 64.255 1.00 50.66 H new -ATOM 5896 N ARG B 222 41.159 45.928 57.641 1.00 50.93 N -ATOM 5897 CA ARG B 222 41.817 46.153 56.361 1.00 53.76 C -ATOM 5898 C ARG B 222 41.092 47.148 55.459 1.00 54.67 C -ATOM 5899 O ARG B 222 41.723 47.947 54.762 1.00 56.05 O -ATOM 5900 CB ARG B 222 41.968 44.811 55.642 1.00 53.27 C -ATOM 5901 CG ARG B 222 42.763 44.850 54.370 1.00 56.80 C -ATOM 5902 CD ARG B 222 43.105 43.437 53.923 1.00 59.55 C -ATOM 5903 NE ARG B 222 44.021 42.796 54.864 1.00 61.31 N -ATOM 5904 CZ ARG B 222 44.386 41.520 54.794 1.00 63.02 C -ATOM 5905 NH1 ARG B 222 43.912 40.747 53.826 1.00 63.92 N -ATOM 5906 NH2 ARG B 222 45.215 41.013 55.697 1.00 63.58 N -ATOM 0 H ARG B 222 40.634 45.078 57.678 1.00 50.93 H new -ATOM 0 HA ARG B 222 42.797 46.603 56.577 1.00 53.76 H new -ATOM 0 HB2 ARG B 222 42.444 44.097 56.330 1.00 53.27 H new -ATOM 0 HB3 ARG B 222 40.965 44.420 55.416 1.00 53.27 H new -ATOM 0 HG2 ARG B 222 42.188 45.363 53.585 1.00 56.80 H new -ATOM 0 HG3 ARG B 222 43.686 45.428 54.523 1.00 56.80 H new -ATOM 0 HD2 ARG B 222 42.184 42.842 53.839 1.00 59.55 H new -ATOM 0 HD3 ARG B 222 43.562 43.465 52.923 1.00 59.55 H new -ATOM 0 HE ARG B 222 44.396 43.351 55.606 1.00 61.31 H new -ATOM 0 HH11 ARG B 222 43.280 41.124 53.149 1.00 63.92 H new -ATOM 0 HH12 ARG B 222 44.187 39.787 53.773 1.00 63.92 H new -ATOM 0 HH21 ARG B 222 45.567 41.591 56.433 1.00 63.58 H new -ATOM 0 HH22 ARG B 222 45.488 40.053 55.642 1.00 63.58 H new -ATOM 5907 N PHE B 223 39.768 47.086 55.471 1.00 53.05 N -ATOM 5908 CA PHE B 223 38.953 47.973 54.657 1.00 52.02 C -ATOM 5909 C PHE B 223 38.069 48.821 55.569 1.00 51.28 C -ATOM 5910 O PHE B 223 36.846 48.704 55.553 1.00 49.93 O -ATOM 5911 CB PHE B 223 38.092 47.133 53.716 1.00 52.92 C -ATOM 5912 CG PHE B 223 38.874 46.116 52.926 1.00 53.49 C -ATOM 5913 CD1 PHE B 223 40.147 46.417 52.442 1.00 53.36 C -ATOM 5914 CD2 PHE B 223 38.320 44.875 52.629 1.00 53.38 C -ATOM 5915 CE1 PHE B 223 40.859 45.497 51.669 1.00 54.22 C -ATOM 5916 CE2 PHE B 223 39.018 43.941 51.855 1.00 55.59 C -ATOM 5917 CZ PHE B 223 40.293 44.254 51.373 1.00 55.95 C -ATOM 0 H PHE B 223 39.245 46.440 56.027 1.00 53.05 H new -ATOM 0 HA PHE B 223 39.594 48.639 54.061 1.00 52.02 H new -ATOM 0 HB2 PHE B 223 37.321 46.613 54.304 1.00 52.92 H new -ATOM 0 HB3 PHE B 223 37.567 47.802 53.018 1.00 52.92 H new -ATOM 0 HD1 PHE B 223 40.597 47.394 52.673 1.00 53.36 H new -ATOM 0 HD2 PHE B 223 37.318 44.624 53.008 1.00 53.38 H new -ATOM 0 HE1 PHE B 223 41.862 45.750 51.294 1.00 54.22 H new -ATOM 0 HE2 PHE B 223 38.566 42.965 51.627 1.00 55.59 H new -ATOM 0 HZ PHE B 223 40.848 43.525 50.764 1.00 55.95 H new -ATOM 5918 N PRO B 224 38.685 49.689 56.383 1.00 51.32 N -ATOM 5919 CA PRO B 224 37.931 50.542 57.304 1.00 53.25 C -ATOM 5920 C PRO B 224 36.947 51.524 56.673 1.00 57.30 C -ATOM 5921 O PRO B 224 36.155 52.146 57.382 1.00 58.48 O -ATOM 5922 CB PRO B 224 39.029 51.241 58.100 1.00 51.33 C -ATOM 5923 CG PRO B 224 40.157 51.326 57.124 1.00 50.26 C -ATOM 5924 CD PRO B 224 40.128 49.968 56.461 1.00 49.47 C -ATOM 0 HA PRO B 224 37.242 49.936 57.912 1.00 53.25 H new -ATOM 0 HB2 PRO B 224 38.712 52.237 58.442 1.00 51.33 H new -ATOM 0 HB3 PRO B 224 39.309 50.668 58.996 1.00 51.33 H new -ATOM 0 HG2 PRO B 224 40.008 52.138 56.397 1.00 50.26 H new -ATOM 0 HG3 PRO B 224 41.118 51.515 57.626 1.00 50.26 H new -ATOM 0 HD2 PRO B 224 40.597 49.987 55.466 1.00 49.47 H new -ATOM 0 HD3 PRO B 224 40.661 49.210 57.054 1.00 49.47 H new -ATOM 5925 N LYS B 225 36.985 51.660 55.351 1.00 60.39 N -ATOM 5926 CA LYS B 225 36.082 52.577 54.663 1.00 62.95 C -ATOM 5927 C LYS B 225 34.871 51.880 54.080 1.00 63.19 C -ATOM 5928 O LYS B 225 33.874 52.530 53.773 1.00 64.62 O -ATOM 5929 CB LYS B 225 36.808 53.320 53.533 1.00 64.80 C -ATOM 5930 CG LYS B 225 37.785 54.383 54.002 1.00 66.76 C -ATOM 5931 CD LYS B 225 38.327 55.172 52.824 1.00 66.98 C -ATOM 5932 CE LYS B 225 39.247 56.282 53.298 1.00 67.93 C -ATOM 5933 NZ LYS B 225 40.397 55.741 54.069 1.00 69.98 N -ATOM 0 H LYS B 225 37.612 51.162 54.752 1.00 60.39 H new -ATOM 0 HA LYS B 225 35.738 53.289 55.428 1.00 62.95 H new -ATOM 0 HB2 LYS B 225 37.351 52.586 52.919 1.00 64.80 H new -ATOM 0 HB3 LYS B 225 36.058 53.792 52.881 1.00 64.80 H new -ATOM 0 HG2 LYS B 225 37.284 55.063 54.706 1.00 66.76 H new -ATOM 0 HG3 LYS B 225 38.616 53.910 54.547 1.00 66.76 H new -ATOM 0 HD2 LYS B 225 38.874 54.500 52.146 1.00 66.98 H new -ATOM 0 HD3 LYS B 225 37.493 55.600 52.248 1.00 66.98 H new -ATOM 0 HE2 LYS B 225 39.618 56.849 52.431 1.00 67.93 H new -ATOM 0 HE3 LYS B 225 38.682 56.987 53.925 1.00 67.93 H new -ATOM 0 HZ1 LYS B 225 41.080 56.460 54.199 1.00 69.98 H new -ATOM 0 HZ2 LYS B 225 40.079 55.419 54.961 1.00 69.98 H new -ATOM 0 HZ3 LYS B 225 40.807 54.979 53.567 1.00 69.98 H new -ATOM 5934 N ALA B 226 34.953 50.567 53.914 1.00 63.04 N -ATOM 5935 CA ALA B 226 33.842 49.820 53.347 1.00 63.76 C -ATOM 5936 C ALA B 226 32.653 49.733 54.297 1.00 65.89 C -ATOM 5937 O ALA B 226 32.814 49.656 55.515 1.00 66.35 O -ATOM 5938 CB ALA B 226 34.295 48.437 52.958 1.00 63.81 C -ATOM 0 H ALA B 226 35.751 50.015 54.156 1.00 63.04 H new -ATOM 0 HA ALA B 226 33.505 50.366 52.454 1.00 63.76 H new -ATOM 0 HB1 ALA B 226 33.448 47.880 52.530 1.00 63.81 H new -ATOM 0 HB2 ALA B 226 35.099 48.511 52.211 1.00 63.81 H new -ATOM 0 HB3 ALA B 226 34.669 47.909 53.848 1.00 63.81 H new -ATOM 5939 N GLU B 227 31.457 49.757 53.720 1.00 67.45 N -ATOM 5940 CA GLU B 227 30.218 49.677 54.483 1.00 68.64 C -ATOM 5941 C GLU B 227 30.019 48.248 54.968 1.00 68.20 C -ATOM 5942 O GLU B 227 30.473 47.297 54.322 1.00 67.68 O -ATOM 5943 CB GLU B 227 29.022 50.088 53.610 1.00 71.24 C -ATOM 5944 CG GLU B 227 28.962 51.570 53.240 1.00 73.89 C -ATOM 5945 CD GLU B 227 28.851 52.471 54.459 1.00 76.55 C -ATOM 5946 OE1 GLU B 227 29.878 52.679 55.150 1.00 77.42 O -ATOM 5947 OE2 GLU B 227 27.732 52.964 54.733 1.00 76.42 O -ATOM 0 H GLU B 227 31.322 49.831 52.732 1.00 67.45 H new -ATOM 0 HA GLU B 227 30.283 50.362 55.342 1.00 68.64 H new -ATOM 0 HB2 GLU B 227 29.046 49.496 52.683 1.00 71.24 H new -ATOM 0 HB3 GLU B 227 28.095 49.821 54.138 1.00 71.24 H new -ATOM 0 HG2 GLU B 227 29.864 51.839 52.670 1.00 73.89 H new -ATOM 0 HG3 GLU B 227 28.100 51.745 52.579 1.00 73.89 H new -ATOM 5948 N PHE B 228 29.328 48.102 56.097 1.00 66.84 N -ATOM 5949 CA PHE B 228 29.077 46.788 56.672 1.00 65.91 C -ATOM 5950 C PHE B 228 28.455 45.791 55.702 1.00 65.51 C -ATOM 5951 O PHE B 228 28.692 44.586 55.808 1.00 66.12 O -ATOM 5952 CB PHE B 228 28.178 46.892 57.902 1.00 65.66 C -ATOM 5953 CG PHE B 228 27.860 45.560 58.514 1.00 66.61 C -ATOM 5954 CD1 PHE B 228 28.827 44.862 59.221 1.00 65.94 C -ATOM 5955 CD2 PHE B 228 26.615 44.967 58.319 1.00 67.45 C -ATOM 5956 CE1 PHE B 228 28.564 43.591 59.722 1.00 66.58 C -ATOM 5957 CE2 PHE B 228 26.341 43.691 58.819 1.00 67.75 C -ATOM 5958 CZ PHE B 228 27.319 43.003 59.520 1.00 67.31 C -ATOM 0 H PHE B 228 28.941 48.863 56.618 1.00 66.84 H new -ATOM 0 HA PHE B 228 30.072 46.406 56.945 1.00 65.91 H new -ATOM 0 HB2 PHE B 228 28.669 47.526 58.655 1.00 65.66 H new -ATOM 0 HB3 PHE B 228 27.240 47.393 57.621 1.00 65.66 H new -ATOM 0 HD1 PHE B 228 29.814 45.318 59.388 1.00 65.94 H new -ATOM 0 HD2 PHE B 228 25.836 45.511 57.764 1.00 67.45 H new -ATOM 0 HE1 PHE B 228 29.342 43.049 60.279 1.00 66.58 H new -ATOM 0 HE2 PHE B 228 25.353 43.235 58.657 1.00 67.75 H new -ATOM 0 HZ PHE B 228 27.112 41.997 59.915 1.00 67.31 H new -ATOM 5959 N ALA B 229 27.651 46.279 54.768 1.00 64.28 N -ATOM 5960 CA ALA B 229 27.013 45.386 53.811 1.00 63.67 C -ATOM 5961 C ALA B 229 28.032 44.853 52.804 1.00 63.10 C -ATOM 5962 O ALA B 229 27.893 43.732 52.299 1.00 62.16 O -ATOM 5963 CB ALA B 229 25.880 46.110 53.094 1.00 63.96 C -ATOM 0 H ALA B 229 27.432 47.248 54.655 1.00 64.28 H new -ATOM 0 HA ALA B 229 26.594 44.529 54.358 1.00 63.67 H new -ATOM 0 HB1 ALA B 229 25.405 45.427 52.374 1.00 63.96 H new -ATOM 0 HB2 ALA B 229 25.133 46.443 53.830 1.00 63.96 H new -ATOM 0 HB3 ALA B 229 26.282 46.983 52.560 1.00 63.96 H new -ATOM 5964 N GLU B 230 29.056 45.653 52.518 1.00 62.66 N -ATOM 5965 CA GLU B 230 30.085 45.236 51.574 1.00 64.27 C -ATOM 5966 C GLU B 230 30.945 44.162 52.236 1.00 64.01 C -ATOM 5967 O GLU B 230 31.069 43.054 51.715 1.00 63.83 O -ATOM 5968 CB GLU B 230 30.959 46.423 51.147 1.00 65.55 C -ATOM 5969 CG GLU B 230 31.980 46.083 50.044 1.00 69.51 C -ATOM 5970 CD GLU B 230 31.353 45.884 48.658 1.00 71.68 C -ATOM 5971 OE1 GLU B 230 30.123 45.670 48.566 1.00 73.29 O -ATOM 5972 OE2 GLU B 230 32.100 45.932 47.652 1.00 73.01 O -ATOM 0 H GLU B 230 29.191 46.562 52.913 1.00 62.66 H new -ATOM 0 HA GLU B 230 29.604 44.835 50.670 1.00 64.27 H new -ATOM 0 HB2 GLU B 230 30.308 47.236 50.792 1.00 65.55 H new -ATOM 0 HB3 GLU B 230 31.498 46.804 52.027 1.00 65.55 H new -ATOM 0 HG2 GLU B 230 32.725 46.890 49.986 1.00 69.51 H new -ATOM 0 HG3 GLU B 230 32.519 45.167 50.327 1.00 69.51 H new -ATOM 5973 N VAL B 231 31.525 44.491 53.389 1.00 62.83 N -ATOM 5974 CA VAL B 231 32.350 43.544 54.130 1.00 60.42 C -ATOM 5975 C VAL B 231 31.609 42.215 54.278 1.00 58.71 C -ATOM 5976 O VAL B 231 32.183 41.155 54.049 1.00 60.32 O -ATOM 5977 CB VAL B 231 32.711 44.095 55.527 1.00 60.69 C -ATOM 5978 CG1 VAL B 231 33.594 43.104 56.277 1.00 61.87 C -ATOM 5979 CG2 VAL B 231 33.434 45.417 55.385 1.00 60.19 C -ATOM 0 H VAL B 231 31.439 45.389 53.820 1.00 62.83 H new -ATOM 0 HA VAL B 231 33.282 43.388 53.567 1.00 60.42 H new -ATOM 0 HB VAL B 231 31.783 44.245 56.098 1.00 60.69 H new -ATOM 0 HG11 VAL B 231 33.842 43.511 57.269 1.00 61.87 H new -ATOM 0 HG12 VAL B 231 33.058 42.151 56.396 1.00 61.87 H new -ATOM 0 HG13 VAL B 231 34.520 42.934 55.709 1.00 61.87 H new -ATOM 0 HG21 VAL B 231 33.689 45.805 56.382 1.00 60.19 H new -ATOM 0 HG22 VAL B 231 34.356 45.271 54.802 1.00 60.19 H new -ATOM 0 HG23 VAL B 231 32.784 46.137 54.867 1.00 60.19 H new -ATOM 5980 N SER B 232 30.333 42.266 54.635 1.00 56.94 N -ATOM 5981 CA SER B 232 29.551 41.043 54.787 1.00 57.72 C -ATOM 5982 C SER B 232 29.574 40.250 53.492 1.00 57.92 C -ATOM 5983 O SER B 232 29.711 39.027 53.500 1.00 58.11 O -ATOM 5984 CB SER B 232 28.096 41.365 55.139 1.00 57.39 C -ATOM 5985 OG SER B 232 28.021 42.286 56.212 1.00 60.66 O -ATOM 0 H SER B 232 29.831 43.111 54.819 1.00 56.94 H new -ATOM 0 HA SER B 232 29.998 40.454 55.601 1.00 57.72 H new -ATOM 0 HB2 SER B 232 27.586 41.782 54.258 1.00 57.39 H new -ATOM 0 HB3 SER B 232 27.567 40.439 55.409 1.00 57.39 H new -ATOM 0 HG SER B 232 27.924 43.213 55.850 1.00 60.66 H new -ATOM 5986 N LYS B 233 29.416 40.962 52.377 1.00 59.20 N -ATOM 5987 CA LYS B 233 29.417 40.348 51.043 1.00 57.85 C -ATOM 5988 C LYS B 233 30.773 39.671 50.816 1.00 55.46 C -ATOM 5989 O LYS B 233 30.853 38.523 50.367 1.00 54.21 O -ATOM 5990 CB LYS B 233 29.147 41.438 49.980 1.00 59.81 C -ATOM 5991 CG LYS B 233 29.743 41.200 48.581 1.00 60.26 C -ATOM 5992 CD LYS B 233 29.088 40.038 47.856 1.00 62.99 C -ATOM 5993 CE LYS B 233 29.696 39.842 46.461 1.00 63.98 C -ATOM 5994 NZ LYS B 233 29.120 38.636 45.772 1.00 63.88 N -ATOM 0 H LYS B 233 29.287 41.954 52.369 1.00 59.20 H new -ATOM 0 HA LYS B 233 28.626 39.588 50.962 1.00 57.85 H new -ATOM 0 HB2 LYS B 233 28.058 41.553 49.875 1.00 59.81 H new -ATOM 0 HB3 LYS B 233 29.536 42.394 50.361 1.00 59.81 H new -ATOM 0 HG2 LYS B 233 29.630 42.113 47.979 1.00 60.26 H new -ATOM 0 HG3 LYS B 233 30.822 41.007 48.674 1.00 60.26 H new -ATOM 0 HD2 LYS B 233 29.211 39.118 48.446 1.00 62.99 H new -ATOM 0 HD3 LYS B 233 28.007 40.220 47.766 1.00 62.99 H new -ATOM 0 HE2 LYS B 233 29.512 40.738 45.850 1.00 63.98 H new -ATOM 0 HE3 LYS B 233 30.787 39.730 46.547 1.00 63.98 H new -ATOM 0 HZ1 LYS B 233 29.109 38.790 44.784 1.00 63.88 H new -ATOM 0 HZ2 LYS B 233 29.681 37.834 45.978 1.00 63.88 H new -ATOM 0 HZ3 LYS B 233 28.187 38.481 46.096 1.00 63.88 H new -ATOM 5995 N LEU B 234 31.835 40.396 51.140 1.00 53.51 N -ATOM 5996 CA LEU B 234 33.180 39.884 50.990 1.00 54.63 C -ATOM 5997 C LEU B 234 33.385 38.633 51.844 1.00 54.28 C -ATOM 5998 O LEU B 234 33.896 37.614 51.355 1.00 54.23 O -ATOM 5999 CB LEU B 234 34.189 40.968 51.377 1.00 55.63 C -ATOM 6000 CG LEU B 234 34.290 42.125 50.377 1.00 55.12 C -ATOM 6001 CD1 LEU B 234 35.466 43.029 50.731 1.00 54.41 C -ATOM 6002 CD2 LEU B 234 34.470 41.552 48.984 1.00 55.27 C -ATOM 0 H LEU B 234 31.786 41.327 51.503 1.00 53.51 H new -ATOM 0 HA LEU B 234 33.337 39.604 49.938 1.00 54.63 H new -ATOM 0 HB2 LEU B 234 33.913 41.374 52.362 1.00 55.63 H new -ATOM 0 HB3 LEU B 234 35.181 40.506 51.486 1.00 55.63 H new -ATOM 0 HG LEU B 234 33.370 42.728 50.415 1.00 55.12 H new -ATOM 0 HD11 LEU B 234 35.526 43.854 50.006 1.00 54.41 H new -ATOM 0 HD12 LEU B 234 35.323 43.439 51.741 1.00 54.41 H new -ATOM 0 HD13 LEU B 234 36.399 42.447 50.701 1.00 54.41 H new -ATOM 0 HD21 LEU B 234 34.544 42.373 48.256 1.00 55.27 H new -ATOM 0 HD22 LEU B 234 35.390 40.949 48.951 1.00 55.27 H new -ATOM 0 HD23 LEU B 234 33.607 40.917 48.734 1.00 55.27 H new -ATOM 6003 N VAL B 235 32.970 38.713 53.110 1.00 52.60 N -ATOM 6004 CA VAL B 235 33.091 37.596 54.044 1.00 51.36 C -ATOM 6005 C VAL B 235 32.404 36.331 53.532 1.00 51.75 C -ATOM 6006 O VAL B 235 32.987 35.244 53.546 1.00 51.99 O -ATOM 6007 CB VAL B 235 32.497 37.958 55.440 1.00 50.60 C -ATOM 6008 CG1 VAL B 235 32.320 36.689 56.294 1.00 46.15 C -ATOM 6009 CG2 VAL B 235 33.422 38.944 56.155 1.00 47.81 C -ATOM 0 H VAL B 235 32.552 39.531 53.505 1.00 52.60 H new -ATOM 0 HA VAL B 235 34.169 37.397 54.138 1.00 51.36 H new -ATOM 0 HB VAL B 235 31.511 38.424 55.296 1.00 50.60 H new -ATOM 0 HG11 VAL B 235 31.901 36.961 57.274 1.00 46.15 H new -ATOM 0 HG12 VAL B 235 31.636 35.995 55.783 1.00 46.15 H new -ATOM 0 HG13 VAL B 235 33.296 36.203 56.436 1.00 46.15 H new -ATOM 0 HG21 VAL B 235 32.999 39.197 57.139 1.00 47.81 H new -ATOM 0 HG22 VAL B 235 34.413 38.487 56.289 1.00 47.81 H new -ATOM 0 HG23 VAL B 235 33.519 39.859 55.552 1.00 47.81 H new -ATOM 6010 N THR B 236 31.164 36.467 53.086 1.00 52.41 N -ATOM 6011 CA THR B 236 30.431 35.315 52.584 1.00 53.42 C -ATOM 6012 C THR B 236 31.176 34.604 51.453 1.00 54.32 C -ATOM 6013 O THR B 236 31.198 33.367 51.394 1.00 55.43 O -ATOM 6014 CB THR B 236 29.033 35.728 52.088 1.00 52.84 C -ATOM 6015 OG1 THR B 236 28.314 36.334 53.166 1.00 51.70 O -ATOM 6016 CG2 THR B 236 28.257 34.512 51.607 1.00 50.83 C -ATOM 0 H THR B 236 30.661 37.331 53.062 1.00 52.41 H new -ATOM 0 HA THR B 236 30.333 34.615 53.427 1.00 53.42 H new -ATOM 0 HB THR B 236 29.148 36.436 51.254 1.00 52.84 H new -ATOM 0 HG1 THR B 236 28.700 37.236 53.360 1.00 51.70 H new -ATOM 0 HG21 THR B 236 27.263 34.826 51.257 1.00 50.83 H new -ATOM 0 HG22 THR B 236 28.802 34.032 50.780 1.00 50.83 H new -ATOM 0 HG23 THR B 236 28.145 33.797 52.435 1.00 50.83 H new -ATOM 6017 N ASP B 237 31.790 35.375 50.556 1.00 54.30 N -ATOM 6018 CA ASP B 237 32.518 34.769 49.445 1.00 53.94 C -ATOM 6019 C ASP B 237 33.808 34.172 49.931 1.00 52.56 C -ATOM 6020 O ASP B 237 34.154 33.044 49.573 1.00 53.99 O -ATOM 6021 CB ASP B 237 32.823 35.789 48.349 1.00 56.07 C -ATOM 6022 CG ASP B 237 31.569 36.311 47.671 1.00 57.47 C -ATOM 6023 OD1 ASP B 237 30.598 35.531 47.502 1.00 57.41 O -ATOM 6024 OD2 ASP B 237 31.571 37.502 47.298 1.00 57.29 O -ATOM 0 H ASP B 237 31.798 36.375 50.575 1.00 54.30 H new -ATOM 0 HA ASP B 237 31.875 33.982 49.023 1.00 53.94 H new -ATOM 0 HB2 ASP B 237 33.379 36.633 48.783 1.00 56.07 H new -ATOM 0 HB3 ASP B 237 33.477 35.327 47.595 1.00 56.07 H new -ATOM 6025 N LEU B 238 34.533 34.930 50.745 1.00 51.20 N -ATOM 6026 CA LEU B 238 35.783 34.419 51.282 1.00 49.72 C -ATOM 6027 C LEU B 238 35.518 33.106 52.009 1.00 48.37 C -ATOM 6028 O LEU B 238 36.295 32.166 51.888 1.00 49.68 O -ATOM 6029 CB LEU B 238 36.420 35.423 52.233 1.00 48.55 C -ATOM 6030 CG LEU B 238 37.791 34.988 52.750 1.00 49.65 C -ATOM 6031 CD1 LEU B 238 38.701 34.627 51.578 1.00 47.56 C -ATOM 6032 CD2 LEU B 238 38.395 36.111 53.580 1.00 46.79 C -ATOM 0 H LEU B 238 34.290 35.856 51.034 1.00 51.20 H new -ATOM 0 HA LEU B 238 36.482 34.249 50.450 1.00 49.72 H new -ATOM 0 HB2 LEU B 238 36.521 36.390 51.719 1.00 48.55 H new -ATOM 0 HB3 LEU B 238 35.748 35.583 53.089 1.00 48.55 H new -ATOM 0 HG LEU B 238 37.682 34.096 53.385 1.00 49.65 H new -ATOM 0 HD11 LEU B 238 39.685 34.315 51.959 1.00 47.56 H new -ATOM 0 HD12 LEU B 238 38.252 33.802 51.005 1.00 47.56 H new -ATOM 0 HD13 LEU B 238 38.823 35.503 50.924 1.00 47.56 H new -ATOM 0 HD21 LEU B 238 39.382 35.801 53.954 1.00 46.79 H new -ATOM 0 HD22 LEU B 238 38.505 37.010 52.956 1.00 46.79 H new -ATOM 0 HD23 LEU B 238 37.735 36.335 54.431 1.00 46.79 H new -ATOM 6033 N THR B 239 34.403 33.024 52.729 1.00 46.05 N -ATOM 6034 CA THR B 239 34.076 31.806 53.458 1.00 46.93 C -ATOM 6035 C THR B 239 33.864 30.608 52.533 1.00 48.58 C -ATOM 6036 O THR B 239 34.269 29.474 52.856 1.00 45.53 O -ATOM 6037 CB THR B 239 32.828 32.006 54.347 1.00 45.85 C -ATOM 6038 OG1 THR B 239 33.142 32.931 55.392 1.00 44.06 O -ATOM 6039 CG2 THR B 239 32.387 30.698 54.968 1.00 44.34 C -ATOM 0 H THR B 239 33.733 33.761 52.820 1.00 46.05 H new -ATOM 0 HA THR B 239 34.945 31.587 54.096 1.00 46.93 H new -ATOM 0 HB THR B 239 32.011 32.391 53.719 1.00 45.85 H new -ATOM 0 HG1 THR B 239 33.160 33.860 55.022 1.00 44.06 H new -ATOM 0 HG21 THR B 239 31.499 30.870 55.594 1.00 44.34 H new -ATOM 0 HG22 THR B 239 32.141 29.979 54.173 1.00 44.34 H new -ATOM 0 HG23 THR B 239 33.200 30.294 55.589 1.00 44.34 H new -ATOM 6040 N LYS B 240 33.239 30.857 51.381 1.00 50.42 N -ATOM 6041 CA LYS B 240 32.989 29.793 50.398 1.00 49.80 C -ATOM 6042 C LYS B 240 34.315 29.256 49.832 1.00 48.22 C -ATOM 6043 O LYS B 240 34.511 28.043 49.703 1.00 47.71 O -ATOM 6044 CB LYS B 240 32.109 30.326 49.255 1.00 51.37 C -ATOM 0 H LYS B 240 32.904 31.759 51.109 1.00 50.42 H new -ATOM 0 HA LYS B 240 32.464 28.969 50.903 1.00 49.80 H new -ATOM 6045 N VAL B 241 35.220 30.169 49.499 1.00 47.18 N -ATOM 6046 CA VAL B 241 36.523 29.799 48.949 1.00 47.81 C -ATOM 6047 C VAL B 241 37.289 28.853 49.871 1.00 47.21 C -ATOM 6048 O VAL B 241 37.690 27.749 49.471 1.00 45.93 O -ATOM 6049 CB VAL B 241 37.406 31.050 48.713 1.00 48.58 C -ATOM 6050 CG1 VAL B 241 38.799 30.639 48.252 1.00 49.28 C -ATOM 6051 CG2 VAL B 241 36.751 31.957 47.689 1.00 50.82 C -ATOM 0 H VAL B 241 35.080 31.154 49.598 1.00 47.18 H new -ATOM 0 HA VAL B 241 36.315 29.291 47.996 1.00 47.81 H new -ATOM 0 HB VAL B 241 37.507 31.600 49.660 1.00 48.58 H new -ATOM 0 HG11 VAL B 241 39.412 31.538 48.089 1.00 49.28 H new -ATOM 0 HG12 VAL B 241 39.269 30.009 49.021 1.00 49.28 H new -ATOM 0 HG13 VAL B 241 38.723 30.073 47.312 1.00 49.28 H new -ATOM 0 HG21 VAL B 241 37.382 32.843 47.526 1.00 50.82 H new -ATOM 0 HG22 VAL B 241 36.631 31.413 46.740 1.00 50.82 H new -ATOM 0 HG23 VAL B 241 35.764 32.274 48.057 1.00 50.82 H new -ATOM 6052 N HIS B 242 37.499 29.291 51.111 1.00 45.60 N -ATOM 6053 CA HIS B 242 38.239 28.472 52.056 1.00 42.73 C -ATOM 6054 C HIS B 242 37.512 27.219 52.447 1.00 42.30 C -ATOM 6055 O HIS B 242 38.137 26.199 52.736 1.00 43.61 O -ATOM 6056 CB HIS B 242 38.634 29.310 53.252 1.00 41.85 C -ATOM 6057 CG HIS B 242 39.700 30.303 52.929 1.00 36.85 C -ATOM 6058 ND1 HIS B 242 40.991 29.927 52.619 1.00 37.33 N -ATOM 6059 CD2 HIS B 242 39.667 31.651 52.840 1.00 35.83 C -ATOM 6060 CE1 HIS B 242 41.711 31.005 52.358 1.00 36.79 C -ATOM 6061 NE2 HIS B 242 40.931 32.065 52.487 1.00 36.71 N -ATOM 0 H HIS B 242 37.181 30.169 51.467 1.00 45.60 H new -ATOM 0 HA HIS B 242 39.153 28.120 51.556 1.00 42.73 H new -ATOM 0 HB2 HIS B 242 37.748 29.839 53.633 1.00 41.85 H new -ATOM 0 HB3 HIS B 242 38.985 28.649 54.058 1.00 41.85 H new -ATOM 0 HD2 HIS B 242 38.794 32.296 53.017 1.00 35.83 H new -ATOM 0 HE1 HIS B 242 42.776 31.018 52.081 1.00 36.79 H new -ATOM 0 HE2 HIS B 242 41.214 33.014 52.350 1.00 36.71 H new -ATOM 6062 N THR B 243 36.189 27.270 52.419 1.00 41.92 N -ATOM 6063 CA THR B 243 35.422 26.084 52.728 1.00 42.22 C -ATOM 6064 C THR B 243 35.739 25.045 51.644 1.00 45.66 C -ATOM 6065 O THR B 243 35.955 23.861 51.933 1.00 48.41 O -ATOM 6066 CB THR B 243 33.916 26.377 52.719 1.00 41.27 C -ATOM 6067 OG1 THR B 243 33.616 27.351 53.724 1.00 41.30 O -ATOM 6068 CG2 THR B 243 33.115 25.100 52.977 1.00 36.76 C -ATOM 0 H THR B 243 35.651 28.083 52.196 1.00 41.92 H new -ATOM 0 HA THR B 243 35.687 25.722 53.732 1.00 42.22 H new -ATOM 0 HB THR B 243 33.636 26.767 51.729 1.00 41.27 H new -ATOM 0 HG1 THR B 243 34.199 28.153 53.596 1.00 41.30 H new -ATOM 0 HG21 THR B 243 32.040 25.332 52.966 1.00 36.76 H new -ATOM 0 HG22 THR B 243 33.338 24.362 52.192 1.00 36.76 H new -ATOM 0 HG23 THR B 243 33.390 24.686 53.958 1.00 36.76 H new -ATOM 6069 N GLU B 244 35.786 25.487 50.394 1.00 46.47 N -ATOM 6070 CA GLU B 244 36.066 24.565 49.298 1.00 47.91 C -ATOM 6071 C GLU B 244 37.502 24.059 49.342 1.00 46.93 C -ATOM 6072 O GLU B 244 37.752 22.848 49.254 1.00 45.21 O -ATOM 6073 CB GLU B 244 35.755 25.238 47.958 1.00 48.90 C -ATOM 6074 CG GLU B 244 34.245 25.426 47.743 1.00 51.38 C -ATOM 6075 CD GLU B 244 33.891 26.473 46.692 1.00 52.91 C -ATOM 6076 OE1 GLU B 244 34.801 27.084 46.092 1.00 52.26 O -ATOM 6077 OE2 GLU B 244 32.685 26.690 46.472 1.00 56.11 O -ATOM 0 H GLU B 244 35.640 26.438 50.121 1.00 46.47 H new -ATOM 0 HA GLU B 244 35.414 23.686 49.411 1.00 47.91 H new -ATOM 0 HB2 GLU B 244 36.255 26.217 47.916 1.00 48.90 H new -ATOM 0 HB3 GLU B 244 36.168 24.630 47.139 1.00 48.90 H new -ATOM 0 HG2 GLU B 244 33.805 24.462 47.447 1.00 51.38 H new -ATOM 0 HG3 GLU B 244 33.782 25.711 48.699 1.00 51.38 H new -ATOM 6078 N CYS B 245 38.451 24.976 49.487 1.00 46.73 N -ATOM 6079 CA CYS B 245 39.839 24.553 49.556 1.00 47.62 C -ATOM 6080 C CYS B 245 40.066 23.577 50.720 1.00 48.02 C -ATOM 6081 O CYS B 245 40.572 22.474 50.511 1.00 47.73 O -ATOM 6082 CB CYS B 245 40.771 25.757 49.680 1.00 48.26 C -ATOM 6083 SG CYS B 245 41.598 26.202 48.116 1.00 52.45 S -ATOM 0 H CYS B 245 38.296 25.961 49.555 1.00 46.73 H new -ATOM 0 HA CYS B 245 40.073 24.027 48.619 1.00 47.62 H new -ATOM 0 HB2 CYS B 245 40.194 26.622 50.039 1.00 48.26 H new -ATOM 0 HB3 CYS B 245 41.535 25.542 50.441 1.00 48.26 H new -ATOM 6084 N CYS B 246 39.682 23.964 51.935 1.00 46.18 N -ATOM 6085 CA CYS B 246 39.867 23.088 53.092 1.00 46.29 C -ATOM 6086 C CYS B 246 39.199 21.708 52.980 1.00 46.78 C -ATOM 6087 O CYS B 246 39.674 20.742 53.584 1.00 48.30 O -ATOM 6088 CB CYS B 246 39.387 23.789 54.373 1.00 42.64 C -ATOM 6089 SG CYS B 246 40.371 25.239 54.864 1.00 41.24 S -ATOM 0 H CYS B 246 39.256 24.845 52.139 1.00 46.18 H new -ATOM 0 HA CYS B 246 40.949 22.893 53.130 1.00 46.29 H new -ATOM 0 HB2 CYS B 246 38.342 24.103 54.233 1.00 42.64 H new -ATOM 0 HB3 CYS B 246 39.396 23.061 55.198 1.00 42.64 H new -ATOM 6090 N HIS B 247 38.108 21.605 52.225 1.00 48.26 N -ATOM 6091 CA HIS B 247 37.407 20.317 52.062 1.00 49.45 C -ATOM 6092 C HIS B 247 37.909 19.462 50.886 1.00 52.11 C -ATOM 6093 O HIS B 247 37.459 18.326 50.701 1.00 53.31 O -ATOM 6094 CB HIS B 247 35.902 20.543 51.882 1.00 47.23 C -ATOM 0 H HIS B 247 37.696 22.369 51.728 1.00 48.26 H new -ATOM 0 HA HIS B 247 37.623 19.761 52.986 1.00 49.45 H new -ATOM 6095 N GLY B 248 38.820 20.007 50.081 1.00 53.97 N -ATOM 6096 CA GLY B 248 39.337 19.248 48.950 1.00 55.15 C -ATOM 6097 C GLY B 248 38.832 19.647 47.566 1.00 56.14 C -ATOM 6098 O GLY B 248 39.347 19.162 46.555 1.00 56.45 O -ATOM 0 H GLY B 248 39.198 20.927 50.185 1.00 53.97 H new -ATOM 0 HA2 GLY B 248 40.434 19.333 48.953 1.00 55.15 H new -ATOM 0 HA3 GLY B 248 39.096 18.187 49.110 1.00 55.15 H new -ATOM 6099 N ASP B 249 37.825 20.517 47.513 1.00 56.14 N -ATOM 6100 CA ASP B 249 37.269 20.987 46.247 1.00 55.07 C -ATOM 6101 C ASP B 249 38.194 22.081 45.728 1.00 55.14 C -ATOM 6102 O ASP B 249 37.811 23.252 45.651 1.00 55.92 O -ATOM 6103 CB ASP B 249 35.861 21.535 46.484 1.00 56.35 C -ATOM 6104 CG ASP B 249 35.003 20.581 47.310 1.00 59.49 C -ATOM 6105 OD1 ASP B 249 35.003 19.370 47.007 1.00 58.56 O -ATOM 6106 OD2 ASP B 249 34.328 21.035 48.263 1.00 62.53 O -ATOM 0 H ASP B 249 37.384 20.905 48.323 1.00 56.14 H new -ATOM 0 HA ASP B 249 37.197 20.172 45.511 1.00 55.07 H new -ATOM 0 HB2 ASP B 249 35.929 22.504 47.000 1.00 56.35 H new -ATOM 0 HB3 ASP B 249 35.373 21.719 45.515 1.00 56.35 H new -ATOM 6107 N LEU B 250 39.412 21.684 45.364 1.00 54.63 N -ATOM 6108 CA LEU B 250 40.438 22.620 44.904 1.00 54.64 C -ATOM 6109 C LEU B 250 40.179 23.401 43.615 1.00 55.54 C -ATOM 6110 O LEU B 250 40.587 24.559 43.506 1.00 55.93 O -ATOM 6111 CB LEU B 250 41.784 21.895 44.808 1.00 53.68 C -ATOM 6112 CG LEU B 250 42.194 21.175 46.103 1.00 53.13 C -ATOM 6113 CD1 LEU B 250 43.568 20.571 45.943 1.00 52.31 C -ATOM 6114 CD2 LEU B 250 42.192 22.160 47.271 1.00 51.91 C -ATOM 0 H LEU B 250 39.709 20.729 45.379 1.00 54.63 H new -ATOM 0 HA LEU B 250 40.428 23.405 45.674 1.00 54.64 H new -ATOM 0 HB2 LEU B 250 41.737 21.161 43.990 1.00 53.68 H new -ATOM 0 HB3 LEU B 250 42.564 22.623 44.542 1.00 53.68 H new -ATOM 0 HG LEU B 250 41.471 20.372 46.310 1.00 53.13 H new -ATOM 0 HD11 LEU B 250 43.854 20.058 46.873 1.00 52.31 H new -ATOM 0 HD12 LEU B 250 43.557 19.848 45.114 1.00 52.31 H new -ATOM 0 HD13 LEU B 250 44.296 21.367 45.725 1.00 52.31 H new -ATOM 0 HD21 LEU B 250 42.486 21.637 48.193 1.00 51.91 H new -ATOM 0 HD22 LEU B 250 42.905 22.972 47.067 1.00 51.91 H new -ATOM 0 HD23 LEU B 250 41.183 22.581 47.395 1.00 51.91 H new -ATOM 6115 N LEU B 251 39.505 22.798 42.641 1.00 55.14 N -ATOM 6116 CA LEU B 251 39.240 23.519 41.398 1.00 54.94 C -ATOM 6117 C LEU B 251 38.242 24.633 41.680 1.00 53.96 C -ATOM 6118 O LEU B 251 38.446 25.774 41.258 1.00 55.20 O -ATOM 6119 CB LEU B 251 38.683 22.573 40.329 1.00 56.06 C -ATOM 6120 CG LEU B 251 39.554 21.346 40.030 1.00 55.29 C -ATOM 6121 CD1 LEU B 251 38.811 20.404 39.094 1.00 55.19 C -ATOM 6122 CD2 LEU B 251 40.884 21.787 39.438 1.00 54.98 C -ATOM 0 H LEU B 251 39.150 21.864 42.681 1.00 55.14 H new -ATOM 0 HA LEU B 251 40.181 23.944 41.018 1.00 54.94 H new -ATOM 0 HB2 LEU B 251 37.688 22.228 40.649 1.00 56.06 H new -ATOM 0 HB3 LEU B 251 38.543 23.140 39.397 1.00 56.06 H new -ATOM 0 HG LEU B 251 39.764 20.803 40.964 1.00 55.29 H new -ATOM 0 HD11 LEU B 251 39.439 19.526 38.882 1.00 55.19 H new -ATOM 0 HD12 LEU B 251 37.874 20.078 39.569 1.00 55.19 H new -ATOM 0 HD13 LEU B 251 38.582 20.926 38.153 1.00 55.19 H new -ATOM 0 HD21 LEU B 251 41.503 20.903 39.226 1.00 54.98 H new -ATOM 0 HD22 LEU B 251 40.705 22.341 38.505 1.00 54.98 H new -ATOM 0 HD23 LEU B 251 41.407 22.437 40.155 1.00 54.98 H new -ATOM 6123 N GLU B 252 37.176 24.304 42.410 1.00 52.90 N -ATOM 6124 CA GLU B 252 36.146 25.283 42.754 1.00 52.95 C -ATOM 6125 C GLU B 252 36.738 26.452 43.516 1.00 54.45 C -ATOM 6126 O GLU B 252 36.404 27.617 43.262 1.00 55.42 O -ATOM 6127 CB GLU B 252 35.052 24.652 43.613 1.00 52.07 C -ATOM 6128 CG GLU B 252 34.348 23.485 42.974 1.00 48.93 C -ATOM 6129 CD GLU B 252 35.097 22.191 43.139 1.00 48.88 C -ATOM 6130 OE1 GLU B 252 36.347 22.211 43.120 1.00 50.07 O -ATOM 6131 OE2 GLU B 252 34.429 21.146 43.280 1.00 49.88 O -ATOM 0 H GLU B 252 37.007 23.385 42.767 1.00 52.90 H new -ATOM 0 HA GLU B 252 35.714 25.638 41.807 1.00 52.95 H new -ATOM 0 HB2 GLU B 252 35.496 24.320 44.563 1.00 52.07 H new -ATOM 0 HB3 GLU B 252 34.307 25.423 43.859 1.00 52.07 H new -ATOM 0 HG2 GLU B 252 33.345 23.382 43.414 1.00 48.93 H new -ATOM 0 HG3 GLU B 252 34.209 23.689 41.902 1.00 48.93 H new -ATOM 6132 N CYS B 253 37.619 26.122 44.458 1.00 54.21 N -ATOM 6133 CA CYS B 253 38.280 27.112 45.292 1.00 53.08 C -ATOM 6134 C CYS B 253 39.058 28.122 44.465 1.00 53.24 C -ATOM 6135 O CYS B 253 38.937 29.333 44.675 1.00 51.77 O -ATOM 6136 CB CYS B 253 39.223 26.407 46.271 1.00 51.91 C -ATOM 6137 SG CYS B 253 40.317 27.506 47.221 1.00 51.17 S -ATOM 0 H CYS B 253 37.886 25.179 44.657 1.00 54.21 H new -ATOM 0 HA CYS B 253 37.504 27.662 45.844 1.00 53.08 H new -ATOM 0 HB2 CYS B 253 38.619 25.818 46.977 1.00 51.91 H new -ATOM 0 HB3 CYS B 253 39.844 25.695 45.708 1.00 51.91 H new -ATOM 6138 N ALA B 254 39.866 27.622 43.530 1.00 54.83 N -ATOM 6139 CA ALA B 254 40.680 28.486 42.669 1.00 55.59 C -ATOM 6140 C ALA B 254 39.796 29.345 41.766 1.00 56.12 C -ATOM 6141 O ALA B 254 39.996 30.557 41.628 1.00 53.77 O -ATOM 6142 CB ALA B 254 41.622 27.634 41.824 1.00 55.74 C -ATOM 0 H ALA B 254 39.973 26.644 43.352 1.00 54.83 H new -ATOM 0 HA ALA B 254 41.272 29.157 43.309 1.00 55.59 H new -ATOM 0 HB1 ALA B 254 42.230 28.287 41.180 1.00 55.74 H new -ATOM 0 HB2 ALA B 254 42.283 27.052 42.484 1.00 55.74 H new -ATOM 0 HB3 ALA B 254 41.034 26.947 41.198 1.00 55.74 H new -ATOM 6143 N ASP B 255 38.815 28.700 41.153 1.00 57.42 N -ATOM 6144 CA ASP B 255 37.902 29.402 40.278 1.00 60.28 C -ATOM 6145 C ASP B 255 37.225 30.496 41.076 1.00 60.87 C -ATOM 6146 O ASP B 255 37.263 31.668 40.700 1.00 61.69 O -ATOM 6147 CB ASP B 255 36.843 28.449 39.747 1.00 62.48 C -ATOM 6148 CG ASP B 255 36.313 28.875 38.403 1.00 64.16 C -ATOM 6149 OD1 ASP B 255 36.463 30.075 38.072 1.00 64.73 O -ATOM 6150 OD2 ASP B 255 35.748 28.012 37.692 1.00 63.66 O -ATOM 0 H ASP B 255 38.639 27.720 41.245 1.00 57.42 H new -ATOM 0 HA ASP B 255 38.458 29.825 39.428 1.00 60.28 H new -ATOM 0 HB2 ASP B 255 37.270 27.438 39.667 1.00 62.48 H new -ATOM 0 HB3 ASP B 255 36.012 28.391 40.465 1.00 62.48 H new -ATOM 6151 N ASP B 256 36.612 30.107 42.192 1.00 61.15 N -ATOM 6152 CA ASP B 256 35.914 31.063 43.046 1.00 59.91 C -ATOM 6153 C ASP B 256 36.826 32.153 43.594 1.00 58.45 C -ATOM 6154 O ASP B 256 36.401 33.297 43.774 1.00 59.05 O -ATOM 6155 CB ASP B 256 35.216 30.337 44.192 1.00 60.62 C -ATOM 6156 CG ASP B 256 33.937 29.658 43.750 1.00 61.35 C -ATOM 6157 OD1 ASP B 256 33.001 30.374 43.327 1.00 64.66 O -ATOM 6158 OD2 ASP B 256 33.863 28.416 43.818 1.00 59.78 O -ATOM 0 H ASP B 256 36.585 29.162 42.517 1.00 61.15 H new -ATOM 0 HA ASP B 256 35.167 31.564 42.412 1.00 59.91 H new -ATOM 0 HB2 ASP B 256 35.899 29.586 44.617 1.00 60.62 H new -ATOM 0 HB3 ASP B 256 34.989 31.055 44.993 1.00 60.62 H new -ATOM 6159 N ARG B 257 38.081 31.815 43.859 1.00 57.01 N -ATOM 6160 CA ARG B 257 38.988 32.821 44.376 1.00 55.22 C -ATOM 6161 C ARG B 257 39.291 33.850 43.294 1.00 55.49 C -ATOM 6162 O ARG B 257 39.459 35.030 43.586 1.00 54.46 O -ATOM 6163 CB ARG B 257 40.290 32.193 44.859 1.00 52.83 C -ATOM 6164 CG ARG B 257 41.155 33.208 45.586 1.00 50.21 C -ATOM 6165 CD ARG B 257 42.575 32.742 45.771 1.00 46.92 C -ATOM 6166 NE ARG B 257 43.333 33.701 46.563 1.00 44.38 N -ATOM 6167 CZ ARG B 257 44.645 33.642 46.736 1.00 47.23 C -ATOM 6168 NH1 ARG B 257 45.352 32.676 46.162 1.00 48.54 N -ATOM 6169 NH2 ARG B 257 45.245 34.520 47.514 1.00 48.19 N -ATOM 0 H ARG B 257 38.473 30.904 43.732 1.00 57.01 H new -ATOM 0 HA ARG B 257 38.500 33.312 45.231 1.00 55.22 H new -ATOM 0 HB2 ARG B 257 40.067 31.350 45.530 1.00 52.83 H new -ATOM 0 HB3 ARG B 257 40.843 31.784 44.001 1.00 52.83 H new -ATOM 0 HG2 ARG B 257 41.155 34.153 45.023 1.00 50.21 H new -ATOM 0 HG3 ARG B 257 40.713 33.421 46.571 1.00 50.21 H new -ATOM 0 HD2 ARG B 257 42.583 31.761 46.268 1.00 46.92 H new -ATOM 0 HD3 ARG B 257 43.054 32.609 44.790 1.00 46.92 H new -ATOM 0 HE ARG B 257 42.834 34.448 47.002 1.00 44.38 H new -ATOM 0 HH11 ARG B 257 44.894 31.990 45.597 1.00 48.54 H new -ATOM 0 HH12 ARG B 257 46.342 32.635 46.295 1.00 48.54 H new -ATOM 0 HH21 ARG B 257 44.710 35.229 47.973 1.00 48.19 H new -ATOM 0 HH22 ARG B 257 46.235 34.477 47.646 1.00 48.19 H new -ATOM 6170 N ALA B 258 39.367 33.397 42.044 1.00 57.12 N -ATOM 6171 CA ALA B 258 39.642 34.300 40.921 1.00 57.98 C -ATOM 6172 C ALA B 258 38.490 35.289 40.771 1.00 58.27 C -ATOM 6173 O ALA B 258 38.704 36.498 40.689 1.00 57.25 O -ATOM 6174 CB ALA B 258 39.819 33.501 39.638 1.00 58.29 C -ATOM 0 H ALA B 258 39.246 32.438 41.787 1.00 57.12 H new -ATOM 0 HA ALA B 258 40.572 34.854 41.119 1.00 57.98 H new -ATOM 0 HB1 ALA B 258 40.025 34.187 38.803 1.00 58.29 H new -ATOM 0 HB2 ALA B 258 40.661 32.803 39.754 1.00 58.29 H new -ATOM 0 HB3 ALA B 258 38.900 32.935 39.428 1.00 58.29 H new -ATOM 6175 N ASP B 259 37.267 34.770 40.751 1.00 60.20 N -ATOM 6176 CA ASP B 259 36.094 35.625 40.630 1.00 64.17 C -ATOM 6177 C ASP B 259 36.099 36.740 41.681 1.00 65.43 C -ATOM 6178 O ASP B 259 35.858 37.907 41.353 1.00 66.72 O -ATOM 6179 CB ASP B 259 34.807 34.797 40.751 1.00 64.92 C -ATOM 6180 CG ASP B 259 34.638 33.812 39.605 1.00 68.30 C -ATOM 6181 OD1 ASP B 259 34.942 34.194 38.453 1.00 69.00 O -ATOM 6182 OD2 ASP B 259 34.195 32.664 39.845 1.00 69.62 O -ATOM 0 H ASP B 259 37.068 33.792 40.815 1.00 60.20 H new -ATOM 0 HA ASP B 259 36.129 36.093 39.635 1.00 64.17 H new -ATOM 0 HB2 ASP B 259 34.817 34.248 41.704 1.00 64.92 H new -ATOM 0 HB3 ASP B 259 33.941 35.474 40.779 1.00 64.92 H new -ATOM 6183 N LEU B 260 36.393 36.392 42.934 1.00 66.04 N -ATOM 6184 CA LEU B 260 36.416 37.381 44.012 1.00 65.82 C -ATOM 6185 C LEU B 260 37.516 38.432 43.844 1.00 66.29 C -ATOM 6186 O LEU B 260 37.374 39.574 44.296 1.00 65.70 O -ATOM 6187 CB LEU B 260 36.552 36.684 45.370 1.00 67.00 C -ATOM 6188 CG LEU B 260 36.616 37.642 46.565 1.00 66.87 C -ATOM 6189 CD1 LEU B 260 35.816 37.097 47.718 1.00 67.97 C -ATOM 6190 CD2 LEU B 260 38.062 37.860 46.959 1.00 67.77 C -ATOM 0 H LEU B 260 36.612 35.459 43.220 1.00 66.04 H new -ATOM 0 HA LEU B 260 35.458 37.919 43.964 1.00 65.82 H new -ATOM 0 HB2 LEU B 260 35.700 36.002 45.506 1.00 67.00 H new -ATOM 0 HB3 LEU B 260 37.461 36.065 45.362 1.00 67.00 H new -ATOM 0 HG LEU B 260 36.178 38.610 46.282 1.00 66.87 H new -ATOM 0 HD11 LEU B 260 35.872 37.795 48.566 1.00 67.97 H new -ATOM 0 HD12 LEU B 260 34.766 36.976 47.412 1.00 67.97 H new -ATOM 0 HD13 LEU B 260 36.224 36.121 48.019 1.00 67.97 H new -ATOM 0 HD21 LEU B 260 38.109 38.547 47.816 1.00 67.77 H new -ATOM 0 HD22 LEU B 260 38.516 36.897 47.236 1.00 67.77 H new -ATOM 0 HD23 LEU B 260 38.612 38.294 46.111 1.00 67.77 H new -ATOM 6191 N ALA B 261 38.617 38.049 43.205 1.00 66.49 N -ATOM 6192 CA ALA B 261 39.705 38.992 42.960 1.00 67.47 C -ATOM 6193 C ALA B 261 39.234 39.948 41.863 1.00 68.25 C -ATOM 6194 O ALA B 261 39.569 41.138 41.859 1.00 67.51 O -ATOM 6195 CB ALA B 261 40.963 38.252 42.506 1.00 65.58 C -ATOM 0 H ALA B 261 38.776 37.125 42.858 1.00 66.49 H new -ATOM 0 HA ALA B 261 39.955 39.541 43.880 1.00 67.47 H new -ATOM 0 HB1 ALA B 261 41.771 38.977 42.326 1.00 65.58 H new -ATOM 0 HB2 ALA B 261 41.274 37.543 43.287 1.00 65.58 H new -ATOM 0 HB3 ALA B 261 40.751 37.703 41.577 1.00 65.58 H new -ATOM 6196 N LYS B 262 38.449 39.407 40.936 1.00 69.64 N -ATOM 6197 CA LYS B 262 37.910 40.179 39.827 1.00 71.27 C -ATOM 6198 C LYS B 262 36.891 41.167 40.378 1.00 71.78 C -ATOM 6199 O LYS B 262 36.930 42.355 40.050 1.00 72.39 O -ATOM 6200 CB LYS B 262 37.234 39.249 38.825 1.00 72.50 C -ATOM 6201 CG LYS B 262 36.948 39.878 37.478 1.00 74.88 C -ATOM 6202 CD LYS B 262 35.575 39.460 36.967 1.00 76.21 C -ATOM 6203 CE LYS B 262 35.387 37.949 37.001 1.00 76.57 C -ATOM 6204 NZ LYS B 262 33.945 37.578 36.868 1.00 76.86 N -ATOM 0 H LYS B 262 38.177 38.445 40.934 1.00 69.64 H new -ATOM 0 HA LYS B 262 38.722 40.717 39.316 1.00 71.27 H new -ATOM 0 HB2 LYS B 262 37.873 38.366 38.675 1.00 72.50 H new -ATOM 0 HB3 LYS B 262 36.288 38.891 39.257 1.00 72.50 H new -ATOM 0 HG2 LYS B 262 36.996 40.974 37.562 1.00 74.88 H new -ATOM 0 HG3 LYS B 262 37.721 39.577 36.756 1.00 74.88 H new -ATOM 0 HD2 LYS B 262 34.796 39.939 37.578 1.00 76.21 H new -ATOM 0 HD3 LYS B 262 35.443 39.822 35.937 1.00 76.21 H new -ATOM 0 HE2 LYS B 262 35.964 37.487 36.186 1.00 76.57 H new -ATOM 0 HE3 LYS B 262 35.786 37.549 37.945 1.00 76.57 H new -ATOM 0 HZ1 LYS B 262 33.853 36.583 36.894 1.00 76.86 H new -ATOM 0 HZ2 LYS B 262 33.426 37.980 37.622 1.00 76.86 H new -ATOM 0 HZ3 LYS B 262 33.590 37.923 35.999 1.00 76.86 H new -ATOM 6205 N TYR B 263 35.987 40.671 41.224 1.00 71.77 N -ATOM 6206 CA TYR B 263 34.959 41.513 41.837 1.00 71.40 C -ATOM 6207 C TYR B 263 35.573 42.664 42.626 1.00 70.86 C -ATOM 6208 O TYR B 263 35.183 43.818 42.459 1.00 71.32 O -ATOM 6209 CB TYR B 263 34.064 40.686 42.774 1.00 71.32 C -ATOM 6210 CG TYR B 263 33.187 41.523 43.693 1.00 71.13 C -ATOM 6211 CD1 TYR B 263 31.808 41.586 43.516 1.00 72.62 C -ATOM 6212 CD2 TYR B 263 33.745 42.273 44.725 1.00 71.26 C -ATOM 6213 CE1 TYR B 263 31.006 42.382 44.348 1.00 73.25 C -ATOM 6214 CE2 TYR B 263 32.964 43.067 45.549 1.00 73.59 C -ATOM 6215 CZ TYR B 263 31.597 43.119 45.360 1.00 73.65 C -ATOM 6216 OH TYR B 263 30.835 43.914 46.186 1.00 75.34 O -ATOM 0 H TYR B 263 35.947 39.709 41.495 1.00 71.77 H new -ATOM 0 HA TYR B 263 34.354 41.928 41.017 1.00 71.40 H new -ATOM 0 HB2 TYR B 263 33.421 40.032 42.167 1.00 71.32 H new -ATOM 0 HB3 TYR B 263 34.700 40.031 43.388 1.00 71.32 H new -ATOM 0 HD1 TYR B 263 31.339 41.002 42.710 1.00 72.62 H new -ATOM 0 HD2 TYR B 263 34.832 42.234 44.890 1.00 71.26 H new -ATOM 0 HE1 TYR B 263 29.917 42.420 44.197 1.00 73.25 H new -ATOM 0 HE2 TYR B 263 33.432 43.655 46.352 1.00 73.59 H new -ATOM 0 HH TYR B 263 31.417 44.604 46.615 1.00 75.34 H new -ATOM 6217 N ILE B 264 36.521 42.344 43.501 1.00 71.23 N -ATOM 6218 CA ILE B 264 37.165 43.355 44.330 1.00 71.50 C -ATOM 6219 C ILE B 264 37.782 44.485 43.519 1.00 72.17 C -ATOM 6220 O ILE B 264 37.643 45.657 43.863 1.00 71.57 O -ATOM 6221 CB ILE B 264 38.260 42.733 45.223 1.00 70.46 C -ATOM 6222 CG1 ILE B 264 37.616 41.849 46.294 1.00 70.23 C -ATOM 6223 CG2 ILE B 264 39.094 43.833 45.874 1.00 69.38 C -ATOM 6224 CD1 ILE B 264 38.608 41.260 47.285 1.00 68.99 C -ATOM 0 H ILE B 264 36.853 41.413 43.651 1.00 71.23 H new -ATOM 0 HA ILE B 264 36.363 43.777 44.954 1.00 71.50 H new -ATOM 0 HB ILE B 264 38.922 42.113 44.601 1.00 70.46 H new -ATOM 0 HG12 ILE B 264 36.871 42.441 46.845 1.00 70.23 H new -ATOM 0 HG13 ILE B 264 37.074 41.028 45.801 1.00 70.23 H new -ATOM 0 HG21 ILE B 264 39.870 43.379 46.507 1.00 69.38 H new -ATOM 0 HG22 ILE B 264 39.570 44.444 45.093 1.00 69.38 H new -ATOM 0 HG23 ILE B 264 38.444 44.470 46.492 1.00 69.38 H new -ATOM 0 HD11 ILE B 264 38.071 40.641 48.018 1.00 68.99 H new -ATOM 0 HD12 ILE B 264 39.339 40.639 46.747 1.00 68.99 H new -ATOM 0 HD13 ILE B 264 39.132 42.074 47.807 1.00 68.99 H new -ATOM 6225 N CYS B 265 38.476 44.132 42.445 1.00 73.72 N -ATOM 6226 CA CYS B 265 39.102 45.142 41.605 1.00 75.02 C -ATOM 6227 C CYS B 265 38.081 46.009 40.857 1.00 75.88 C -ATOM 6228 O CYS B 265 38.320 47.196 40.627 1.00 74.97 O -ATOM 6229 CB CYS B 265 40.064 44.472 40.628 1.00 74.91 C -ATOM 6230 SG CYS B 265 41.555 43.809 41.446 1.00 74.41 S -ATOM 0 H CYS B 265 38.615 43.188 42.145 1.00 73.72 H new -ATOM 0 HA CYS B 265 39.660 45.823 42.265 1.00 75.02 H new -ATOM 0 HB2 CYS B 265 39.542 43.655 40.109 1.00 74.91 H new -ATOM 0 HB3 CYS B 265 40.366 45.200 39.860 1.00 74.91 H new -ATOM 6231 N GLU B 266 36.940 45.418 40.500 1.00 77.46 N -ATOM 6232 CA GLU B 266 35.881 46.144 39.798 1.00 78.86 C -ATOM 6233 C GLU B 266 35.195 47.166 40.702 1.00 78.47 C -ATOM 6234 O GLU B 266 34.553 48.098 40.212 1.00 78.83 O -ATOM 6235 CB GLU B 266 34.817 45.179 39.254 1.00 80.45 C -ATOM 6236 CG GLU B 266 35.333 44.167 38.240 1.00 84.41 C -ATOM 6237 CD GLU B 266 34.212 43.466 37.487 1.00 86.56 C -ATOM 6238 OE1 GLU B 266 33.469 44.158 36.760 1.00 88.82 O -ATOM 6239 OE2 GLU B 266 34.072 42.229 37.616 1.00 88.07 O -ATOM 0 H GLU B 266 36.730 44.457 40.682 1.00 77.46 H new -ATOM 0 HA GLU B 266 36.367 46.673 38.965 1.00 78.86 H new -ATOM 0 HB2 GLU B 266 34.369 44.635 40.099 1.00 80.45 H new -ATOM 0 HB3 GLU B 266 34.013 45.767 38.788 1.00 80.45 H new -ATOM 0 HG2 GLU B 266 35.989 44.678 37.520 1.00 84.41 H new -ATOM 0 HG3 GLU B 266 35.947 43.416 38.758 1.00 84.41 H new -ATOM 6240 N ASN B 267 35.330 46.994 42.016 1.00 77.60 N -ATOM 6241 CA ASN B 267 34.702 47.908 42.968 1.00 76.33 C -ATOM 6242 C ASN B 267 35.700 48.511 43.947 1.00 75.70 C -ATOM 6243 O ASN B 267 35.362 48.816 45.089 1.00 75.72 O -ATOM 6244 CB ASN B 267 33.594 47.185 43.733 1.00 75.60 C -ATOM 6245 CG ASN B 267 32.623 46.476 42.809 1.00 76.49 C -ATOM 6246 OD1 ASN B 267 32.990 45.525 42.119 1.00 76.77 O -ATOM 6247 ND2 ASN B 267 31.377 46.938 42.784 1.00 76.98 N -ATOM 0 H ASN B 267 35.853 46.252 42.434 1.00 77.60 H new -ATOM 0 HA ASN B 267 34.276 48.739 42.386 1.00 76.33 H new -ATOM 0 HB2 ASN B 267 34.044 46.453 44.420 1.00 75.60 H new -ATOM 0 HB3 ASN B 267 33.045 47.911 44.351 1.00 75.60 H new -ATOM 0 HD21 ASN B 267 30.697 46.510 42.189 1.00 76.98 H new -ATOM 0 HD22 ASN B 267 31.120 47.713 43.361 1.00 76.98 H new -ATOM 6248 N GLN B 268 36.927 48.699 43.478 1.00 75.20 N -ATOM 6249 CA GLN B 268 38.002 49.264 44.284 1.00 75.33 C -ATOM 6250 C GLN B 268 37.640 50.458 45.165 1.00 75.34 C -ATOM 6251 O GLN B 268 37.863 50.434 46.372 1.00 76.14 O -ATOM 6252 CB GLN B 268 39.152 49.669 43.375 1.00 76.22 C -ATOM 6253 CG GLN B 268 39.846 48.516 42.698 1.00 77.60 C -ATOM 6254 CD GLN B 268 40.932 48.994 41.769 1.00 77.89 C -ATOM 6255 OE1 GLN B 268 41.729 49.862 42.125 1.00 78.61 O -ATOM 6256 NE2 GLN B 268 40.977 48.428 40.571 1.00 78.61 N -ATOM 0 H GLN B 268 37.200 48.468 42.544 1.00 75.20 H new -ATOM 0 HA GLN B 268 38.268 48.458 44.984 1.00 75.33 H new -ATOM 0 HB2 GLN B 268 38.770 50.355 42.604 1.00 76.22 H new -ATOM 0 HB3 GLN B 268 39.891 50.229 43.967 1.00 76.22 H new -ATOM 0 HG2 GLN B 268 40.279 47.849 43.458 1.00 77.60 H new -ATOM 0 HG3 GLN B 268 39.111 47.925 42.132 1.00 77.60 H new -ATOM 0 HE21 GLN B 268 41.679 48.703 39.914 1.00 78.61 H new -ATOM 0 HE22 GLN B 268 40.309 47.726 40.324 1.00 78.61 H new -ATOM 6257 N ASP B 269 37.102 51.509 44.558 1.00 75.52 N -ATOM 6258 CA ASP B 269 36.739 52.719 45.295 1.00 74.94 C -ATOM 6259 C ASP B 269 35.781 52.478 46.464 1.00 74.54 C -ATOM 6260 O ASP B 269 35.781 53.234 47.435 1.00 74.01 O -ATOM 6261 CB ASP B 269 36.129 53.748 44.335 1.00 75.79 C -ATOM 0 H ASP B 269 36.910 51.550 43.577 1.00 75.52 H new -ATOM 0 HA ASP B 269 37.673 53.097 45.736 1.00 74.94 H new -ATOM 6262 N SER B 270 34.968 51.429 46.367 1.00 74.43 N -ATOM 6263 CA SER B 270 34.003 51.090 47.415 1.00 73.95 C -ATOM 6264 C SER B 270 34.596 50.210 48.516 1.00 73.51 C -ATOM 6265 O SER B 270 33.934 49.937 49.518 1.00 73.61 O -ATOM 6266 CB SER B 270 32.809 50.339 46.819 1.00 73.76 C -ATOM 6267 OG SER B 270 32.087 51.133 45.901 1.00 76.19 O -ATOM 0 H SER B 270 34.957 50.807 45.584 1.00 74.43 H new -ATOM 0 HA SER B 270 33.696 52.049 47.857 1.00 73.95 H new -ATOM 0 HB2 SER B 270 33.165 49.429 46.314 1.00 73.76 H new -ATOM 0 HB3 SER B 270 32.139 50.016 47.629 1.00 73.76 H new -ATOM 0 HG SER B 270 31.320 50.606 45.535 1.00 76.19 H new -ATOM 6268 N ILE B 271 35.836 49.765 48.330 1.00 72.13 N -ATOM 6269 CA ILE B 271 36.477 48.879 49.290 1.00 69.86 C -ATOM 6270 C ILE B 271 37.717 49.460 49.954 1.00 69.57 C -ATOM 6271 O ILE B 271 37.702 49.798 51.137 1.00 68.59 O -ATOM 6272 CB ILE B 271 36.845 47.553 48.604 1.00 68.87 C -ATOM 6273 CG1 ILE B 271 35.567 46.891 48.069 1.00 67.32 C -ATOM 6274 CG2 ILE B 271 37.597 46.649 49.579 1.00 69.34 C -ATOM 6275 CD1 ILE B 271 35.801 45.752 47.100 1.00 64.68 C -ATOM 0 H ILE B 271 36.402 50.000 47.540 1.00 72.13 H new -ATOM 0 HA ILE B 271 35.741 48.725 50.093 1.00 69.86 H new -ATOM 0 HB ILE B 271 37.516 47.739 47.752 1.00 68.87 H new -ATOM 0 HG12 ILE B 271 34.982 46.515 48.921 1.00 67.32 H new -ATOM 0 HG13 ILE B 271 34.955 47.657 47.571 1.00 67.32 H new -ATOM 0 HG21 ILE B 271 37.855 45.704 49.079 1.00 69.34 H new -ATOM 0 HG22 ILE B 271 38.518 47.152 49.910 1.00 69.34 H new -ATOM 0 HG23 ILE B 271 36.960 46.439 50.451 1.00 69.34 H new -ATOM 0 HD11 ILE B 271 34.833 45.343 46.773 1.00 64.68 H new -ATOM 0 HD12 ILE B 271 36.356 46.122 46.226 1.00 64.68 H new -ATOM 0 HD13 ILE B 271 36.384 44.962 47.596 1.00 64.68 H new -ATOM 6276 N SER B 272 38.797 49.565 49.193 1.00 69.93 N -ATOM 6277 CA SER B 272 40.039 50.100 49.726 1.00 70.79 C -ATOM 6278 C SER B 272 40.698 50.981 48.688 1.00 72.35 C -ATOM 6279 O SER B 272 40.344 50.933 47.512 1.00 73.36 O -ATOM 6280 CB SER B 272 40.990 48.962 50.106 1.00 69.48 C -ATOM 6281 OG SER B 272 42.162 49.467 50.715 1.00 65.72 O -ATOM 0 H SER B 272 38.837 49.294 48.231 1.00 69.93 H new -ATOM 0 HA SER B 272 39.813 50.691 50.626 1.00 70.79 H new -ATOM 0 HB2 SER B 272 40.483 48.269 50.794 1.00 69.48 H new -ATOM 0 HB3 SER B 272 41.257 48.386 49.208 1.00 69.48 H new -ATOM 0 HG SER B 272 42.767 48.708 50.956 1.00 65.72 H new -ATOM 6282 N SER B 273 41.663 51.780 49.126 1.00 74.57 N -ATOM 6283 CA SER B 273 42.378 52.672 48.227 1.00 76.44 C -ATOM 6284 C SER B 273 43.817 52.190 48.024 1.00 77.67 C -ATOM 6285 O SER B 273 44.576 52.776 47.253 1.00 78.71 O -ATOM 6286 CB SER B 273 42.397 54.085 48.800 1.00 75.17 C -ATOM 6287 OG SER B 273 43.283 54.145 49.903 1.00 74.60 O -ATOM 0 H SER B 273 41.961 51.826 50.079 1.00 74.57 H new -ATOM 0 HA SER B 273 41.859 52.674 47.257 1.00 76.44 H new -ATOM 0 HB2 SER B 273 42.712 54.800 48.026 1.00 75.17 H new -ATOM 0 HB3 SER B 273 41.384 54.377 49.115 1.00 75.17 H new -ATOM 0 HG SER B 273 42.772 53.998 50.750 1.00 74.60 H new -ATOM 6288 N LYS B 274 44.195 51.127 48.723 1.00 78.42 N -ATOM 6289 CA LYS B 274 45.547 50.595 48.605 1.00 78.85 C -ATOM 6290 C LYS B 274 45.562 49.424 47.619 1.00 79.23 C -ATOM 6291 O LYS B 274 46.594 48.776 47.432 1.00 79.85 O -ATOM 6292 CB LYS B 274 46.047 50.109 49.970 1.00 79.39 C -ATOM 6293 CG LYS B 274 45.588 50.937 51.161 1.00 79.82 C -ATOM 6294 CD LYS B 274 46.495 52.114 51.456 1.00 80.07 C -ATOM 6295 CE LYS B 274 45.944 52.892 52.643 1.00 81.27 C -ATOM 6296 NZ LYS B 274 46.810 54.017 53.091 1.00 82.09 N -ATOM 0 H LYS B 274 43.604 50.631 49.358 1.00 78.42 H new -ATOM 0 HA LYS B 274 46.207 51.395 48.240 1.00 78.85 H new -ATOM 0 HB2 LYS B 274 45.714 49.071 50.116 1.00 79.39 H new -ATOM 0 HB3 LYS B 274 47.147 50.095 49.956 1.00 79.39 H new -ATOM 0 HG2 LYS B 274 44.569 51.306 50.972 1.00 79.82 H new -ATOM 0 HG3 LYS B 274 45.536 50.291 52.050 1.00 79.82 H new -ATOM 0 HD2 LYS B 274 47.513 51.761 51.675 1.00 80.07 H new -ATOM 0 HD3 LYS B 274 46.564 52.768 50.574 1.00 80.07 H new -ATOM 0 HE2 LYS B 274 44.953 53.290 52.378 1.00 81.27 H new -ATOM 0 HE3 LYS B 274 45.798 52.199 53.485 1.00 81.27 H new -ATOM 0 HZ1 LYS B 274 46.383 54.477 53.870 1.00 82.09 H new -ATOM 0 HZ2 LYS B 274 47.704 53.662 53.363 1.00 82.09 H new -ATOM 0 HZ3 LYS B 274 46.925 54.669 52.341 1.00 82.09 H new -ATOM 6297 N LEU B 275 44.421 49.161 46.987 1.00 79.28 N -ATOM 6298 CA LEU B 275 44.310 48.051 46.043 1.00 80.19 C -ATOM 6299 C LEU B 275 44.854 48.310 44.633 1.00 81.54 C -ATOM 6300 O LEU B 275 45.338 47.386 43.979 1.00 82.12 O -ATOM 6301 CB LEU B 275 42.847 47.597 45.942 1.00 79.27 C -ATOM 6302 CG LEU B 275 42.198 46.958 47.176 1.00 78.69 C -ATOM 6303 CD1 LEU B 275 40.753 46.601 46.861 1.00 78.41 C -ATOM 6304 CD2 LEU B 275 42.964 45.708 47.584 1.00 78.18 C -ATOM 0 H LEU B 275 43.580 49.688 47.108 1.00 79.28 H new -ATOM 0 HA LEU B 275 44.957 47.267 46.463 1.00 80.19 H new -ATOM 0 HB2 LEU B 275 42.243 48.472 45.660 1.00 79.27 H new -ATOM 0 HB3 LEU B 275 42.776 46.876 45.114 1.00 79.27 H new -ATOM 0 HG LEU B 275 42.224 47.675 48.010 1.00 78.69 H new -ATOM 0 HD11 LEU B 275 40.287 46.143 47.746 1.00 78.41 H new -ATOM 0 HD12 LEU B 275 40.201 47.512 46.587 1.00 78.41 H new -ATOM 0 HD13 LEU B 275 40.725 45.890 46.022 1.00 78.41 H new -ATOM 0 HD21 LEU B 275 42.490 45.259 48.469 1.00 78.18 H new -ATOM 0 HD22 LEU B 275 42.953 44.984 46.756 1.00 78.18 H new -ATOM 0 HD23 LEU B 275 44.004 45.976 47.822 1.00 78.18 H new -ATOM 6305 N LYS B 276 44.771 49.557 44.169 1.00 82.72 N -ATOM 6306 CA LYS B 276 45.237 49.935 42.828 1.00 82.65 C -ATOM 6307 C LYS B 276 46.374 49.068 42.284 1.00 82.25 C -ATOM 6308 O LYS B 276 46.160 48.241 41.391 1.00 82.07 O -ATOM 6309 CB LYS B 276 45.673 51.404 42.816 1.00 82.97 C -ATOM 0 H LYS B 276 44.389 50.317 44.695 1.00 82.72 H new -ATOM 0 HA LYS B 276 44.376 49.772 42.163 1.00 82.65 H new -ATOM 6310 N GLU B 277 47.575 49.268 42.822 1.00 82.10 N -ATOM 6311 CA GLU B 277 48.764 48.520 42.408 1.00 82.19 C -ATOM 6312 C GLU B 277 48.448 47.054 42.120 1.00 80.53 C -ATOM 6313 O GLU B 277 48.654 46.565 41.009 1.00 81.27 O -ATOM 6314 CB GLU B 277 49.832 48.603 43.501 1.00 84.86 C -ATOM 6315 CG GLU B 277 50.237 50.028 43.866 1.00 88.78 C -ATOM 6316 CD GLU B 277 51.278 50.609 42.923 1.00 91.00 C -ATOM 6317 OE1 GLU B 277 51.138 50.439 41.689 1.00 92.07 O -ATOM 6318 OE2 GLU B 277 52.235 51.247 43.420 1.00 92.34 O -ATOM 0 H GLU B 277 47.750 49.939 43.543 1.00 82.10 H new -ATOM 0 HA GLU B 277 49.134 48.975 41.477 1.00 82.19 H new -ATOM 0 HB2 GLU B 277 49.459 48.097 44.403 1.00 84.86 H new -ATOM 0 HB3 GLU B 277 50.725 48.053 43.169 1.00 84.86 H new -ATOM 0 HG2 GLU B 277 49.344 50.670 43.858 1.00 88.78 H new -ATOM 0 HG3 GLU B 277 50.633 50.039 44.892 1.00 88.78 H new -ATOM 6319 N CYS B 278 47.941 46.368 43.135 1.00 78.18 N -ATOM 6320 CA CYS B 278 47.585 44.959 43.038 1.00 76.24 C -ATOM 6321 C CYS B 278 46.737 44.597 41.825 1.00 76.37 C -ATOM 6322 O CYS B 278 47.040 43.656 41.087 1.00 75.78 O -ATOM 6323 CB CYS B 278 46.816 44.528 44.290 1.00 74.43 C -ATOM 6324 SG CYS B 278 47.783 44.281 45.811 1.00 69.24 S -ATOM 0 H CYS B 278 47.768 46.767 44.035 1.00 78.18 H new -ATOM 0 HA CYS B 278 48.544 44.431 42.934 1.00 76.24 H new -ATOM 0 HB2 CYS B 278 46.045 45.285 44.495 1.00 74.43 H new -ATOM 0 HB3 CYS B 278 46.292 43.588 44.062 1.00 74.43 H new -ATOM 6325 N CYS B 279 45.656 45.336 41.636 1.00 76.36 N -ATOM 6326 CA CYS B 279 44.740 45.062 40.545 1.00 76.67 C -ATOM 6327 C CYS B 279 45.321 45.174 39.140 1.00 77.09 C -ATOM 6328 O CYS B 279 44.663 44.824 38.157 1.00 76.61 O -ATOM 6329 CB CYS B 279 43.517 45.959 40.697 1.00 76.05 C -ATOM 6330 SG CYS B 279 42.490 45.476 42.126 1.00 73.15 S -ATOM 0 H CYS B 279 45.398 46.112 42.211 1.00 76.36 H new -ATOM 0 HA CYS B 279 44.477 43.997 40.632 1.00 76.67 H new -ATOM 0 HB2 CYS B 279 43.841 47.003 40.816 1.00 76.05 H new -ATOM 0 HB3 CYS B 279 42.912 45.912 39.779 1.00 76.05 H new -ATOM 6331 N GLU B 280 46.557 45.645 39.043 1.00 78.07 N -ATOM 6332 CA GLU B 280 47.208 45.790 37.746 1.00 79.21 C -ATOM 6333 C GLU B 280 47.808 44.443 37.341 1.00 80.26 C -ATOM 6334 O GLU B 280 47.554 43.931 36.244 1.00 81.74 O -ATOM 6335 CB GLU B 280 48.321 46.827 37.838 1.00 78.56 C -ATOM 0 H GLU B 280 47.115 45.926 39.824 1.00 78.07 H new -ATOM 0 HA GLU B 280 46.470 46.117 36.999 1.00 79.21 H new -ATOM 6336 N LYS B 281 48.603 43.875 38.239 1.00 80.40 N -ATOM 6337 CA LYS B 281 49.267 42.600 38.018 1.00 79.89 C -ATOM 6338 C LYS B 281 48.362 41.517 37.413 1.00 79.89 C -ATOM 6339 O LYS B 281 47.167 41.716 37.250 1.00 78.79 O -ATOM 6340 CB LYS B 281 49.841 42.132 39.360 1.00 80.60 C -ATOM 6341 CG LYS B 281 50.393 43.286 40.187 1.00 81.96 C -ATOM 6342 CD LYS B 281 51.766 42.997 40.754 1.00 82.57 C -ATOM 6343 CE LYS B 281 52.235 44.123 41.677 1.00 83.71 C -ATOM 6344 NZ LYS B 281 52.231 45.460 41.008 1.00 84.85 N -ATOM 0 H LYS B 281 48.802 44.283 39.130 1.00 80.40 H new -ATOM 0 HA LYS B 281 50.059 42.758 37.271 1.00 79.89 H new -ATOM 0 HB2 LYS B 281 49.056 41.617 39.932 1.00 80.60 H new -ATOM 0 HB3 LYS B 281 50.641 41.399 39.178 1.00 80.60 H new -ATOM 0 HG2 LYS B 281 50.443 44.189 39.561 1.00 81.96 H new -ATOM 0 HG3 LYS B 281 49.699 43.505 41.012 1.00 81.96 H new -ATOM 0 HD2 LYS B 281 51.743 42.049 41.311 1.00 82.57 H new -ATOM 0 HD3 LYS B 281 52.486 42.870 39.932 1.00 82.57 H new -ATOM 0 HE2 LYS B 281 51.584 44.160 42.563 1.00 83.71 H new -ATOM 0 HE3 LYS B 281 53.251 43.899 42.033 1.00 83.71 H new -ATOM 0 HZ1 LYS B 281 52.723 46.119 41.577 1.00 84.85 H new -ATOM 0 HZ2 LYS B 281 52.680 45.389 40.117 1.00 84.85 H new -ATOM 0 HZ3 LYS B 281 51.288 45.767 40.882 1.00 84.85 H new -ATOM 6345 N PRO B 282 48.931 40.340 37.073 1.00 80.41 N -ATOM 6346 CA PRO B 282 48.169 39.220 36.489 1.00 80.62 C -ATOM 6347 C PRO B 282 47.424 38.391 37.526 1.00 80.16 C -ATOM 6348 O PRO B 282 47.682 38.519 38.718 1.00 79.98 O -ATOM 6349 CB PRO B 282 49.240 38.348 35.806 1.00 81.10 C -ATOM 6350 CG PRO B 282 50.451 39.211 35.753 1.00 81.32 C -ATOM 6351 CD PRO B 282 50.367 40.043 36.998 1.00 81.46 C -ATOM 0 HA PRO B 282 47.392 39.598 35.808 1.00 80.62 H new -ATOM 0 HB2 PRO B 282 49.430 37.427 36.377 1.00 81.10 H new -ATOM 0 HB3 PRO B 282 48.923 38.042 34.798 1.00 81.10 H new -ATOM 0 HG2 PRO B 282 51.372 38.610 35.733 1.00 81.32 H new -ATOM 0 HG3 PRO B 282 50.457 39.839 34.850 1.00 81.32 H new -ATOM 0 HD2 PRO B 282 50.720 39.495 37.884 1.00 81.46 H new -ATOM 0 HD3 PRO B 282 50.973 40.958 36.923 1.00 81.46 H new -ATOM 6352 N LEU B 283 46.541 37.513 37.050 1.00 80.02 N -ATOM 6353 CA LEU B 283 45.732 36.653 37.912 1.00 80.49 C -ATOM 6354 C LEU B 283 46.383 36.279 39.239 1.00 79.86 C -ATOM 6355 O LEU B 283 46.022 36.825 40.277 1.00 80.21 O -ATOM 6356 CB LEU B 283 45.341 35.375 37.171 1.00 81.98 C -ATOM 6357 CG LEU B 283 44.477 35.559 35.918 1.00 84.41 C -ATOM 6358 CD1 LEU B 283 44.211 34.202 35.281 1.00 84.43 C -ATOM 6359 CD2 LEU B 283 43.167 36.251 36.291 1.00 84.56 C -ATOM 0 H LEU B 283 46.370 37.381 36.074 1.00 80.02 H new -ATOM 0 HA LEU B 283 44.846 37.256 38.162 1.00 80.49 H new -ATOM 0 HB2 LEU B 283 46.262 34.847 36.882 1.00 81.98 H new -ATOM 0 HB3 LEU B 283 44.801 34.721 37.871 1.00 81.98 H new -ATOM 0 HG LEU B 283 45.007 36.191 35.190 1.00 84.41 H new -ATOM 0 HD11 LEU B 283 43.591 34.334 34.382 1.00 84.43 H new -ATOM 0 HD12 LEU B 283 45.166 33.734 35.002 1.00 84.43 H new -ATOM 0 HD13 LEU B 283 43.683 33.557 35.999 1.00 84.43 H new -ATOM 0 HD21 LEU B 283 42.551 36.381 35.389 1.00 84.56 H new -ATOM 0 HD22 LEU B 283 42.622 35.636 37.022 1.00 84.56 H new -ATOM 0 HD23 LEU B 283 43.384 37.236 36.731 1.00 84.56 H new -ATOM 6360 N LEU B 284 47.334 35.350 39.210 1.00 78.68 N -ATOM 6361 CA LEU B 284 47.991 34.918 40.432 1.00 77.83 C -ATOM 6362 C LEU B 284 48.528 36.049 41.297 1.00 78.18 C -ATOM 6363 O LEU B 284 48.082 36.216 42.430 1.00 79.01 O -ATOM 6364 CB LEU B 284 49.110 33.937 40.113 1.00 77.35 C -ATOM 6365 CG LEU B 284 48.631 32.692 39.371 1.00 77.62 C -ATOM 6366 CD1 LEU B 284 49.740 31.655 39.364 1.00 77.20 C -ATOM 6367 CD2 LEU B 284 47.384 32.137 40.044 1.00 77.95 C -ATOM 0 H LEU B 284 47.655 34.897 38.378 1.00 78.68 H new -ATOM 0 HA LEU B 284 47.206 34.429 41.027 1.00 77.83 H new -ATOM 0 HB2 LEU B 284 49.872 34.447 39.505 1.00 77.35 H new -ATOM 0 HB3 LEU B 284 49.598 33.631 41.050 1.00 77.35 H new -ATOM 0 HG LEU B 284 48.378 32.953 38.333 1.00 77.62 H new -ATOM 0 HD11 LEU B 284 49.399 30.756 38.830 1.00 77.20 H new -ATOM 0 HD12 LEU B 284 50.625 32.068 38.858 1.00 77.20 H new -ATOM 0 HD13 LEU B 284 50.001 31.389 40.399 1.00 77.20 H new -ATOM 0 HD21 LEU B 284 47.044 31.240 39.505 1.00 77.95 H new -ATOM 0 HD22 LEU B 284 47.616 31.872 41.086 1.00 77.95 H new -ATOM 0 HD23 LEU B 284 46.589 32.897 40.028 1.00 77.95 H new -ATOM 6368 N GLU B 285 49.475 36.833 40.792 1.00 78.24 N -ATOM 6369 CA GLU B 285 50.015 37.920 41.604 1.00 78.63 C -ATOM 6370 C GLU B 285 48.907 38.859 42.077 1.00 77.48 C -ATOM 6371 O GLU B 285 49.026 39.494 43.124 1.00 78.32 O -ATOM 6372 CB GLU B 285 51.074 38.705 40.831 1.00 81.49 C -ATOM 6373 CG GLU B 285 51.765 39.767 41.675 1.00 85.00 C -ATOM 6374 CD GLU B 285 53.153 40.101 41.165 1.00 87.46 C -ATOM 6375 OE1 GLU B 285 53.844 39.166 40.695 1.00 88.73 O -ATOM 6376 OE2 GLU B 285 53.565 41.281 41.249 1.00 87.36 O -ATOM 0 H GLU B 285 49.866 36.745 39.876 1.00 78.24 H new -ATOM 0 HA GLU B 285 50.488 37.468 42.489 1.00 78.63 H new -ATOM 0 HB2 GLU B 285 51.829 38.006 40.442 1.00 81.49 H new -ATOM 0 HB3 GLU B 285 50.603 39.186 39.961 1.00 81.49 H new -ATOM 0 HG2 GLU B 285 51.152 40.680 41.684 1.00 85.00 H new -ATOM 0 HG3 GLU B 285 51.835 39.416 42.715 1.00 85.00 H new -ATOM 6377 N LYS B 286 47.830 38.947 41.300 1.00 75.16 N -ATOM 6378 CA LYS B 286 46.697 39.787 41.665 1.00 72.41 C -ATOM 6379 C LYS B 286 46.111 39.313 42.994 1.00 70.48 C -ATOM 6380 O LYS B 286 46.089 40.058 43.971 1.00 69.27 O -ATOM 6381 CB LYS B 286 45.614 39.718 40.586 1.00 73.26 C -ATOM 6382 CG LYS B 286 44.261 40.250 41.038 1.00 75.35 C -ATOM 6383 CD LYS B 286 43.208 40.154 39.941 1.00 76.93 C -ATOM 6384 CE LYS B 286 43.415 41.213 38.866 1.00 77.52 C -ATOM 6385 NZ LYS B 286 42.315 41.203 37.856 1.00 77.79 N -ATOM 0 H LYS B 286 47.722 38.458 40.434 1.00 75.16 H new -ATOM 0 HA LYS B 286 47.046 40.826 41.761 1.00 72.41 H new -ATOM 0 HB2 LYS B 286 45.948 40.290 39.708 1.00 73.26 H new -ATOM 0 HB3 LYS B 286 45.497 38.673 40.263 1.00 73.26 H new -ATOM 0 HG2 LYS B 286 43.923 39.685 41.919 1.00 75.35 H new -ATOM 0 HG3 LYS B 286 44.368 41.299 41.351 1.00 75.35 H new -ATOM 0 HD2 LYS B 286 43.245 39.154 39.483 1.00 76.93 H new -ATOM 0 HD3 LYS B 286 42.207 40.269 40.382 1.00 76.93 H new -ATOM 0 HE2 LYS B 286 43.472 42.206 39.336 1.00 77.52 H new -ATOM 0 HE3 LYS B 286 44.377 41.040 38.362 1.00 77.52 H new -ATOM 0 HZ1 LYS B 286 42.486 41.910 37.169 1.00 77.79 H new -ATOM 0 HZ2 LYS B 286 42.278 40.308 37.411 1.00 77.79 H new -ATOM 0 HZ3 LYS B 286 41.443 41.385 38.310 1.00 77.79 H new -ATOM 6386 N SER B 287 45.641 38.067 43.011 1.00 68.27 N -ATOM 6387 CA SER B 287 45.044 37.456 44.194 1.00 66.87 C -ATOM 6388 C SER B 287 45.946 37.430 45.424 1.00 65.37 C -ATOM 6389 O SER B 287 45.503 37.750 46.528 1.00 65.54 O -ATOM 6390 CB SER B 287 44.603 36.028 43.880 1.00 67.73 C -ATOM 6391 OG SER B 287 43.518 36.016 42.973 1.00 68.35 O -ATOM 0 H SER B 287 45.664 37.463 42.215 1.00 68.27 H new -ATOM 0 HA SER B 287 44.187 38.098 44.447 1.00 66.87 H new -ATOM 0 HB2 SER B 287 45.447 35.466 43.454 1.00 67.73 H new -ATOM 0 HB3 SER B 287 44.313 35.518 44.810 1.00 67.73 H new -ATOM 0 HG SER B 287 43.251 35.071 42.784 1.00 68.35 H new -ATOM 6392 N HIS B 288 47.202 37.038 45.242 1.00 63.29 N -ATOM 6393 CA HIS B 288 48.148 36.977 46.351 1.00 61.12 C -ATOM 6394 C HIS B 288 48.385 38.367 46.907 1.00 62.40 C -ATOM 6395 O HIS B 288 48.545 38.564 48.116 1.00 61.21 O -ATOM 6396 CB HIS B 288 49.476 36.405 45.875 1.00 58.37 C -ATOM 6397 CG HIS B 288 50.604 36.632 46.827 1.00 55.72 C -ATOM 6398 ND1 HIS B 288 51.041 35.667 47.708 1.00 55.81 N -ATOM 6399 CD2 HIS B 288 51.377 37.722 47.048 1.00 55.80 C -ATOM 6400 CE1 HIS B 288 52.037 36.151 48.430 1.00 56.74 C -ATOM 6401 NE2 HIS B 288 52.260 37.397 48.050 1.00 57.13 N -ATOM 0 H HIS B 288 47.581 36.764 44.358 1.00 63.29 H new -ATOM 0 HA HIS B 288 47.726 36.330 47.134 1.00 61.12 H new -ATOM 0 HB2 HIS B 288 49.361 35.324 45.709 1.00 58.37 H new -ATOM 0 HB3 HIS B 288 49.732 36.854 44.904 1.00 58.37 H new -ATOM 0 HD1 HIS B 288 50.664 34.744 47.789 1.00 55.81 H new -ATOM 0 HD2 HIS B 288 51.311 38.687 46.524 1.00 55.80 H new -ATOM 0 HE1 HIS B 288 52.587 35.609 49.214 1.00 56.74 H new -ATOM 6402 N CYS B 289 48.425 39.328 45.994 1.00 63.61 N -ATOM 6403 CA CYS B 289 48.658 40.725 46.329 1.00 65.10 C -ATOM 6404 C CYS B 289 47.534 41.263 47.217 1.00 65.49 C -ATOM 6405 O CYS B 289 47.780 41.898 48.251 1.00 64.40 O -ATOM 6406 CB CYS B 289 48.730 41.527 45.031 1.00 66.50 C -ATOM 6407 SG CYS B 289 49.367 43.224 45.148 1.00 69.14 S -ATOM 0 H CYS B 289 48.299 39.162 45.016 1.00 63.61 H new -ATOM 0 HA CYS B 289 49.602 40.818 46.886 1.00 65.10 H new -ATOM 0 HB2 CYS B 289 49.361 40.973 44.321 1.00 66.50 H new -ATOM 0 HB3 CYS B 289 47.720 41.570 44.598 1.00 66.50 H new -ATOM 6408 N ILE B 290 46.300 40.992 46.794 1.00 65.66 N -ATOM 6409 CA ILE B 290 45.106 41.435 47.499 1.00 66.39 C -ATOM 6410 C ILE B 290 45.045 40.908 48.929 1.00 65.26 C -ATOM 6411 O ILE B 290 44.775 41.662 49.864 1.00 65.21 O -ATOM 6412 CB ILE B 290 43.833 40.994 46.733 1.00 67.37 C -ATOM 6413 CG1 ILE B 290 43.847 41.604 45.326 1.00 70.10 C -ATOM 6414 CG2 ILE B 290 42.586 41.438 47.480 1.00 67.55 C -ATOM 6415 CD1 ILE B 290 42.690 41.176 44.437 1.00 72.21 C -ATOM 0 H ILE B 290 46.107 40.467 45.965 1.00 65.66 H new -ATOM 0 HA ILE B 290 45.154 42.533 47.547 1.00 66.39 H new -ATOM 0 HB ILE B 290 43.822 39.897 46.656 1.00 67.37 H new -ATOM 0 HG12 ILE B 290 43.836 42.700 45.416 1.00 70.10 H new -ATOM 0 HG13 ILE B 290 44.791 41.331 44.832 1.00 70.10 H new -ATOM 0 HG21 ILE B 290 41.692 41.118 46.925 1.00 67.55 H new -ATOM 0 HG22 ILE B 290 42.577 40.984 48.482 1.00 67.55 H new -ATOM 0 HG23 ILE B 290 42.585 42.534 47.575 1.00 67.55 H new -ATOM 0 HD11 ILE B 290 42.783 41.661 43.454 1.00 72.21 H new -ATOM 0 HD12 ILE B 290 42.709 40.084 44.310 1.00 72.21 H new -ATOM 0 HD13 ILE B 290 41.739 41.474 44.903 1.00 72.21 H new -ATOM 6416 N ALA B 291 45.307 39.614 49.089 1.00 63.87 N -ATOM 6417 CA ALA B 291 45.275 38.971 50.394 1.00 63.32 C -ATOM 6418 C ALA B 291 46.324 39.485 51.371 1.00 63.45 C -ATOM 6419 O ALA B 291 46.249 39.200 52.559 1.00 64.98 O -ATOM 6420 CB ALA B 291 45.424 37.469 50.226 1.00 63.66 C -ATOM 0 H ALA B 291 45.541 38.999 48.336 1.00 63.87 H new -ATOM 0 HA ALA B 291 44.300 39.224 50.835 1.00 63.32 H new -ATOM 0 HB1 ALA B 291 45.400 36.985 51.213 1.00 63.66 H new -ATOM 0 HB2 ALA B 291 44.598 37.085 49.609 1.00 63.66 H new -ATOM 0 HB3 ALA B 291 46.382 37.248 49.733 1.00 63.66 H new -ATOM 6421 N GLU B 292 47.294 40.252 50.893 1.00 64.02 N -ATOM 6422 CA GLU B 292 48.338 40.750 51.780 1.00 64.62 C -ATOM 6423 C GLU B 292 48.385 42.267 51.842 1.00 64.81 C -ATOM 6424 O GLU B 292 49.266 42.841 52.482 1.00 64.54 O -ATOM 6425 CB GLU B 292 49.700 40.223 51.325 1.00 65.32 C -ATOM 6426 CG GLU B 292 49.783 38.709 51.199 1.00 69.20 C -ATOM 6427 CD GLU B 292 50.748 38.085 52.201 1.00 71.99 C -ATOM 6428 OE1 GLU B 292 50.473 38.143 53.426 1.00 71.68 O -ATOM 6429 OE2 GLU B 292 51.789 37.542 51.761 1.00 72.68 O -ATOM 0 H GLU B 292 47.379 40.533 49.937 1.00 64.02 H new -ATOM 0 HA GLU B 292 48.099 40.385 52.790 1.00 64.62 H new -ATOM 0 HB2 GLU B 292 49.946 40.673 50.352 1.00 65.32 H new -ATOM 0 HB3 GLU B 292 50.466 40.561 52.038 1.00 65.32 H new -ATOM 0 HG2 GLU B 292 48.781 38.278 51.344 1.00 69.20 H new -ATOM 0 HG3 GLU B 292 50.101 38.447 50.179 1.00 69.20 H new -ATOM 6430 N VAL B 293 47.429 42.916 51.190 1.00 65.48 N -ATOM 6431 CA VAL B 293 47.388 44.375 51.148 1.00 66.82 C -ATOM 6432 C VAL B 293 47.319 45.041 52.510 1.00 66.91 C -ATOM 6433 O VAL B 293 46.655 44.548 53.418 1.00 66.41 O -ATOM 6434 CB VAL B 293 46.187 44.868 50.314 1.00 67.93 C -ATOM 6435 CG1 VAL B 293 44.885 44.414 50.962 1.00 66.80 C -ATOM 6436 CG2 VAL B 293 46.232 46.392 50.180 1.00 68.72 C -ATOM 0 H VAL B 293 46.687 42.466 50.693 1.00 65.48 H new -ATOM 0 HA VAL B 293 48.343 44.664 50.685 1.00 66.82 H new -ATOM 0 HB VAL B 293 46.241 44.433 49.305 1.00 67.93 H new -ATOM 0 HG11 VAL B 293 44.033 44.769 50.363 1.00 66.80 H new -ATOM 0 HG12 VAL B 293 44.864 43.315 51.014 1.00 66.80 H new -ATOM 0 HG13 VAL B 293 44.816 44.830 51.978 1.00 66.80 H new -ATOM 0 HG21 VAL B 293 45.373 46.734 49.584 1.00 68.72 H new -ATOM 0 HG22 VAL B 293 46.190 46.850 51.179 1.00 68.72 H new -ATOM 0 HG23 VAL B 293 47.166 46.689 49.680 1.00 68.72 H new -ATOM 6437 N GLU B 294 48.010 46.173 52.631 1.00 68.55 N -ATOM 6438 CA GLU B 294 48.044 46.962 53.863 1.00 70.33 C -ATOM 6439 C GLU B 294 46.652 47.480 54.198 1.00 69.61 C -ATOM 6440 O GLU B 294 45.762 47.469 53.349 1.00 70.26 O -ATOM 6441 CB GLU B 294 48.990 48.160 53.702 1.00 73.50 C -ATOM 6442 CG GLU B 294 50.447 47.901 54.087 1.00 78.63 C -ATOM 6443 CD GLU B 294 51.370 49.069 53.729 1.00 82.25 C -ATOM 6444 OE1 GLU B 294 50.992 50.238 53.983 1.00 84.70 O -ATOM 6445 OE2 GLU B 294 52.480 48.816 53.198 1.00 82.95 O -ATOM 0 H GLU B 294 48.554 46.564 51.889 1.00 68.55 H new -ATOM 0 HA GLU B 294 48.403 46.312 54.675 1.00 70.33 H new -ATOM 0 HB2 GLU B 294 48.959 48.492 52.654 1.00 73.50 H new -ATOM 0 HB3 GLU B 294 48.609 48.991 54.314 1.00 73.50 H new -ATOM 0 HG2 GLU B 294 50.508 47.710 55.169 1.00 78.63 H new -ATOM 0 HG3 GLU B 294 50.800 46.991 53.579 1.00 78.63 H new -ATOM 6446 N ASN B 295 46.470 47.941 55.433 1.00 69.83 N -ATOM 6447 CA ASN B 295 45.176 48.469 55.861 1.00 70.24 C -ATOM 6448 C ASN B 295 44.956 49.865 55.302 1.00 70.82 C -ATOM 6449 O ASN B 295 45.898 50.650 55.185 1.00 69.72 O -ATOM 6450 CB ASN B 295 45.083 48.530 57.388 1.00 69.14 C -ATOM 6451 CG ASN B 295 45.131 47.165 58.029 1.00 69.19 C -ATOM 6452 OD1 ASN B 295 44.537 46.209 57.528 1.00 69.55 O -ATOM 6453 ND2 ASN B 295 45.826 47.065 59.152 1.00 68.81 N -ATOM 0 H ASN B 295 47.181 47.960 56.136 1.00 69.83 H new -ATOM 0 HA ASN B 295 44.401 47.789 55.477 1.00 70.24 H new -ATOM 0 HB2 ASN B 295 45.909 49.143 57.777 1.00 69.14 H new -ATOM 0 HB3 ASN B 295 44.147 49.032 57.675 1.00 69.14 H new -ATOM 0 HD21 ASN B 295 45.884 46.187 59.628 1.00 68.81 H new -ATOM 0 HD22 ASN B 295 46.293 47.867 59.524 1.00 68.81 H new -ATOM 6454 N ASP B 296 43.709 50.175 54.962 1.00 71.47 N -ATOM 6455 CA ASP B 296 43.395 51.493 54.433 1.00 71.99 C -ATOM 6456 C ASP B 296 43.417 52.502 55.585 1.00 72.42 C -ATOM 6457 O ASP B 296 43.315 52.121 56.754 1.00 71.70 O -ATOM 6458 CB ASP B 296 42.015 51.488 53.771 1.00 71.59 C -ATOM 6459 CG ASP B 296 41.866 52.590 52.742 1.00 69.87 C -ATOM 6460 OD1 ASP B 296 42.711 53.504 52.742 1.00 68.93 O -ATOM 6461 OD2 ASP B 296 40.912 52.542 51.943 1.00 69.09 O -ATOM 0 H ASP B 296 42.929 49.555 55.040 1.00 71.47 H new -ATOM 0 HA ASP B 296 44.141 51.771 53.674 1.00 71.99 H new -ATOM 0 HB2 ASP B 296 41.846 50.514 53.289 1.00 71.59 H new -ATOM 0 HB3 ASP B 296 41.240 51.603 54.543 1.00 71.59 H new -ATOM 6462 N GLU B 297 43.566 53.783 55.257 1.00 73.35 N -ATOM 6463 CA GLU B 297 43.583 54.818 56.281 1.00 73.88 C -ATOM 6464 C GLU B 297 42.227 54.790 56.970 1.00 74.79 C -ATOM 6465 O GLU B 297 41.227 54.371 56.389 1.00 75.04 O -ATOM 6466 CB GLU B 297 43.831 56.194 55.660 1.00 74.02 C -ATOM 0 H GLU B 297 43.673 54.117 54.321 1.00 73.35 H new -ATOM 0 HA GLU B 297 44.395 54.632 57.000 1.00 73.88 H new -ATOM 6467 N MET B 298 42.190 55.233 58.213 1.00 75.81 N -ATOM 6468 CA MET B 298 40.951 55.220 58.966 1.00 77.10 C -ATOM 6469 C MET B 298 40.083 56.442 58.681 1.00 77.86 C -ATOM 6470 O MET B 298 40.565 57.575 58.719 1.00 76.76 O -ATOM 6471 CB MET B 298 41.278 55.161 60.450 1.00 77.51 C -ATOM 6472 CG MET B 298 40.149 54.711 61.331 1.00 78.22 C -ATOM 6473 SD MET B 298 40.715 54.757 63.025 1.00 80.90 S -ATOM 6474 CE MET B 298 42.236 53.798 62.906 1.00 78.89 C -ATOM 0 H MET B 298 42.980 55.596 58.708 1.00 75.81 H new -ATOM 0 HA MET B 298 40.376 54.335 58.656 1.00 77.10 H new -ATOM 0 HB2 MET B 298 42.130 54.481 60.595 1.00 77.51 H new -ATOM 0 HB3 MET B 298 41.604 56.159 60.778 1.00 77.51 H new -ATOM 0 HG2 MET B 298 39.275 55.366 61.200 1.00 78.22 H new -ATOM 0 HG3 MET B 298 39.832 53.693 61.059 1.00 78.22 H new -ATOM 0 HE1 MET B 298 42.710 53.737 63.897 1.00 78.89 H new -ATOM 0 HE2 MET B 298 42.004 52.784 62.548 1.00 78.89 H new -ATOM 0 HE3 MET B 298 42.924 54.287 62.200 1.00 78.89 H new -ATOM 6475 N PRO B 299 38.789 56.225 58.384 1.00 79.06 N -ATOM 6476 CA PRO B 299 37.882 57.339 58.105 1.00 79.75 C -ATOM 6477 C PRO B 299 38.034 58.452 59.138 1.00 80.93 C -ATOM 6478 O PRO B 299 38.223 58.195 60.328 1.00 80.55 O -ATOM 6479 CB PRO B 299 36.517 56.672 58.137 1.00 79.47 C -ATOM 6480 CG PRO B 299 36.814 55.353 57.490 1.00 78.80 C -ATOM 6481 CD PRO B 299 38.105 54.934 58.177 1.00 79.29 C -ATOM 0 HA PRO B 299 38.075 57.846 57.148 1.00 79.75 H new -ATOM 0 HB2 PRO B 299 36.138 56.554 59.163 1.00 79.47 H new -ATOM 0 HB3 PRO B 299 35.762 57.246 57.579 1.00 79.47 H new -ATOM 0 HG2 PRO B 299 36.007 54.624 57.656 1.00 78.80 H new -ATOM 0 HG3 PRO B 299 36.942 55.450 56.402 1.00 78.80 H new -ATOM 0 HD2 PRO B 299 37.913 54.415 59.128 1.00 79.29 H new -ATOM 0 HD3 PRO B 299 38.699 54.251 57.552 1.00 79.29 H new -ATOM 6482 N ALA B 300 37.953 59.687 58.652 1.00 82.92 N -ATOM 6483 CA ALA B 300 38.111 60.896 59.458 1.00 84.08 C -ATOM 6484 C ALA B 300 37.323 60.996 60.762 1.00 84.88 C -ATOM 6485 O ALA B 300 37.836 60.657 61.830 1.00 86.69 O -ATOM 6486 CB ALA B 300 37.819 62.123 58.587 1.00 84.01 C -ATOM 0 H ALA B 300 37.776 59.877 57.686 1.00 82.92 H new -ATOM 0 HA ALA B 300 39.156 60.846 59.799 1.00 84.08 H new -ATOM 0 HB1 ALA B 300 37.936 63.037 59.188 1.00 84.01 H new -ATOM 0 HB2 ALA B 300 38.522 62.149 57.741 1.00 84.01 H new -ATOM 0 HB3 ALA B 300 36.789 62.066 58.205 1.00 84.01 H new -ATOM 6487 N ASP B 301 36.083 61.474 60.675 1.00 84.70 N -ATOM 6488 CA ASP B 301 35.249 61.659 61.860 1.00 84.11 C -ATOM 6489 C ASP B 301 34.292 60.508 62.153 1.00 83.57 C -ATOM 6490 O ASP B 301 33.144 60.509 61.697 1.00 83.66 O -ATOM 6491 CB ASP B 301 34.455 62.963 61.731 1.00 84.20 C -ATOM 0 H ASP B 301 35.644 61.734 59.815 1.00 84.70 H new -ATOM 0 HA ASP B 301 35.945 61.696 62.711 1.00 84.11 H new -ATOM 6492 N LEU B 302 34.764 59.529 62.919 1.00 82.03 N -ATOM 6493 CA LEU B 302 33.932 58.387 63.281 1.00 80.31 C -ATOM 6494 C LEU B 302 33.329 58.611 64.655 1.00 79.65 C -ATOM 6495 O LEU B 302 34.036 58.954 65.605 1.00 80.08 O -ATOM 6496 CB LEU B 302 34.751 57.093 63.279 1.00 79.63 C -ATOM 6497 CG LEU B 302 35.034 56.465 61.910 1.00 79.23 C -ATOM 6498 CD1 LEU B 302 35.986 55.290 62.064 1.00 78.96 C -ATOM 6499 CD2 LEU B 302 33.726 56.014 61.273 1.00 78.81 C -ATOM 0 H LEU B 302 35.692 59.504 63.291 1.00 82.03 H new -ATOM 0 HA LEU B 302 33.128 58.290 62.536 1.00 80.31 H new -ATOM 0 HB2 LEU B 302 35.714 57.294 63.771 1.00 79.63 H new -ATOM 0 HB3 LEU B 302 34.223 56.351 63.896 1.00 79.63 H new -ATOM 0 HG LEU B 302 35.507 57.213 61.256 1.00 79.23 H new -ATOM 0 HD11 LEU B 302 36.183 54.846 61.077 1.00 78.96 H new -ATOM 0 HD12 LEU B 302 36.932 55.639 62.504 1.00 78.96 H new -ATOM 0 HD13 LEU B 302 35.533 54.534 62.722 1.00 78.96 H new -ATOM 0 HD21 LEU B 302 33.932 55.564 60.291 1.00 78.81 H new -ATOM 0 HD22 LEU B 302 33.239 55.271 61.921 1.00 78.81 H new -ATOM 0 HD23 LEU B 302 33.061 56.881 61.146 1.00 78.81 H new -ATOM 6500 N PRO B 303 32.006 58.428 64.778 1.00 78.76 N -ATOM 6501 CA PRO B 303 31.323 58.619 66.058 1.00 78.64 C -ATOM 6502 C PRO B 303 31.801 57.612 67.098 1.00 79.12 C -ATOM 6503 O PRO B 303 32.314 56.547 66.751 1.00 79.17 O -ATOM 6504 CB PRO B 303 29.858 58.418 65.690 1.00 78.09 C -ATOM 6505 CG PRO B 303 29.930 57.397 64.609 1.00 77.75 C -ATOM 6506 CD PRO B 303 31.071 57.913 63.762 1.00 78.39 C -ATOM 0 HA PRO B 303 31.515 59.599 66.519 1.00 78.64 H new -ATOM 0 HB2 PRO B 303 29.266 58.065 66.547 1.00 78.09 H new -ATOM 0 HB3 PRO B 303 29.393 59.351 65.340 1.00 78.09 H new -ATOM 0 HG2 PRO B 303 30.134 56.392 65.006 1.00 77.75 H new -ATOM 0 HG3 PRO B 303 28.991 57.334 64.040 1.00 77.75 H new -ATOM 0 HD2 PRO B 303 31.524 57.116 63.153 1.00 78.39 H new -ATOM 0 HD3 PRO B 303 30.744 58.701 63.068 1.00 78.39 H new -ATOM 6507 N SER B 304 31.639 57.948 68.373 1.00 78.44 N -ATOM 6508 CA SER B 304 32.049 57.043 69.430 1.00 77.95 C -ATOM 6509 C SER B 304 31.168 55.798 69.337 1.00 77.12 C -ATOM 6510 O SER B 304 30.103 55.830 68.720 1.00 76.73 O -ATOM 6511 CB SER B 304 31.887 57.710 70.791 1.00 78.09 C -ATOM 6512 OG SER B 304 32.874 57.238 71.691 1.00 79.52 O -ATOM 0 H SER B 304 31.241 58.810 68.686 1.00 78.44 H new -ATOM 0 HA SER B 304 33.109 56.772 69.316 1.00 77.95 H new -ATOM 0 HB2 SER B 304 31.970 58.802 70.684 1.00 78.09 H new -ATOM 0 HB3 SER B 304 30.884 57.501 71.193 1.00 78.09 H new -ATOM 0 HG SER B 304 32.758 57.684 72.578 1.00 79.52 H new -ATOM 6513 N LEU B 305 31.616 54.704 69.941 1.00 76.35 N -ATOM 6514 CA LEU B 305 30.872 53.450 69.902 1.00 76.29 C -ATOM 6515 C LEU B 305 29.797 53.344 70.982 1.00 75.60 C -ATOM 6516 O LEU B 305 28.738 52.746 70.768 1.00 73.77 O -ATOM 6517 CB LEU B 305 31.845 52.276 70.031 1.00 77.65 C -ATOM 6518 CG LEU B 305 32.792 52.084 68.848 1.00 78.52 C -ATOM 6519 CD1 LEU B 305 33.882 51.086 69.200 1.00 78.93 C -ATOM 6520 CD2 LEU B 305 31.987 51.614 67.647 1.00 79.77 C -ATOM 0 H LEU B 305 32.474 54.660 70.453 1.00 76.35 H new -ATOM 0 HA LEU B 305 30.349 53.423 68.935 1.00 76.29 H new -ATOM 0 HB2 LEU B 305 32.446 52.417 70.942 1.00 77.65 H new -ATOM 0 HB3 LEU B 305 31.264 51.352 70.168 1.00 77.65 H new -ATOM 0 HG LEU B 305 33.282 53.038 68.603 1.00 78.52 H new -ATOM 0 HD11 LEU B 305 34.555 50.959 68.339 1.00 78.93 H new -ATOM 0 HD12 LEU B 305 34.456 51.458 70.062 1.00 78.93 H new -ATOM 0 HD13 LEU B 305 33.425 50.118 69.454 1.00 78.93 H new -ATOM 0 HD21 LEU B 305 32.659 51.472 66.788 1.00 79.77 H new -ATOM 0 HD22 LEU B 305 31.492 50.661 67.887 1.00 79.77 H new -ATOM 0 HD23 LEU B 305 31.227 52.368 67.397 1.00 79.77 H new -ATOM 6521 N ALA B 306 30.080 53.923 72.143 1.00 75.68 N -ATOM 6522 CA ALA B 306 29.149 53.896 73.264 1.00 75.17 C -ATOM 6523 C ALA B 306 27.782 54.452 72.876 1.00 74.98 C -ATOM 6524 O ALA B 306 26.758 54.052 73.430 1.00 75.31 O -ATOM 6525 CB ALA B 306 29.722 54.685 74.429 1.00 74.48 C -ATOM 0 H ALA B 306 30.934 54.409 72.329 1.00 75.68 H new -ATOM 0 HA ALA B 306 29.009 52.847 73.562 1.00 75.17 H new -ATOM 0 HB1 ALA B 306 29.015 54.661 75.272 1.00 74.48 H new -ATOM 0 HB2 ALA B 306 30.678 54.238 74.740 1.00 74.48 H new -ATOM 0 HB3 ALA B 306 29.888 55.728 74.120 1.00 74.48 H new -ATOM 6526 N ALA B 307 27.766 55.369 71.917 1.00 73.97 N -ATOM 6527 CA ALA B 307 26.517 55.972 71.472 1.00 73.15 C -ATOM 6528 C ALA B 307 25.471 54.947 71.037 1.00 72.04 C -ATOM 6529 O ALA B 307 24.353 54.940 71.549 1.00 71.80 O -ATOM 6530 CB ALA B 307 26.792 56.953 70.332 1.00 73.40 C -ATOM 0 H ALA B 307 28.582 55.703 71.445 1.00 73.97 H new -ATOM 0 HA ALA B 307 26.095 56.502 72.339 1.00 73.15 H new -ATOM 0 HB1 ALA B 307 25.846 57.405 70.000 1.00 73.40 H new -ATOM 0 HB2 ALA B 307 27.472 57.743 70.683 1.00 73.40 H new -ATOM 0 HB3 ALA B 307 27.257 56.418 69.491 1.00 73.40 H new -ATOM 6531 N ASP B 308 25.832 54.079 70.097 1.00 71.51 N -ATOM 6532 CA ASP B 308 24.897 53.075 69.597 1.00 70.87 C -ATOM 6533 C ASP B 308 24.977 51.706 70.262 1.00 69.59 C -ATOM 6534 O ASP B 308 24.100 50.867 70.048 1.00 69.91 O -ATOM 6535 CB ASP B 308 25.086 52.868 68.092 1.00 73.31 C -ATOM 6536 CG ASP B 308 24.847 54.123 67.294 1.00 75.42 C -ATOM 6537 OD1 ASP B 308 25.619 55.092 67.464 1.00 77.79 O -ATOM 6538 OD2 ASP B 308 23.887 54.139 66.496 1.00 76.67 O -ATOM 0 H ASP B 308 26.739 54.050 69.677 1.00 71.51 H new -ATOM 0 HA ASP B 308 23.910 53.493 69.844 1.00 70.87 H new -ATOM 0 HB2 ASP B 308 26.108 52.508 67.902 1.00 73.31 H new -ATOM 0 HB3 ASP B 308 24.398 52.083 67.746 1.00 73.31 H new -ATOM 6539 N PHE B 309 26.009 51.468 71.066 1.00 67.46 N -ATOM 6540 CA PHE B 309 26.156 50.153 71.687 1.00 65.35 C -ATOM 6541 C PHE B 309 26.093 50.108 73.207 1.00 66.06 C -ATOM 6542 O PHE B 309 25.900 49.037 73.787 1.00 65.43 O -ATOM 6543 CB PHE B 309 27.455 49.498 71.199 1.00 61.23 C -ATOM 6544 CG PHE B 309 27.422 49.113 69.749 1.00 57.04 C -ATOM 6545 CD1 PHE B 309 26.683 48.011 69.327 1.00 55.35 C -ATOM 6546 CD2 PHE B 309 28.094 49.873 68.799 1.00 55.09 C -ATOM 6547 CE1 PHE B 309 26.608 47.671 67.978 1.00 52.65 C -ATOM 6548 CE2 PHE B 309 28.025 49.544 67.449 1.00 54.80 C -ATOM 6549 CZ PHE B 309 27.278 48.436 67.037 1.00 54.21 C -ATOM 0 H PHE B 309 26.722 52.131 71.294 1.00 67.46 H new -ATOM 0 HA PHE B 309 25.266 49.593 71.364 1.00 65.35 H new -ATOM 0 HB2 PHE B 309 28.292 50.192 71.367 1.00 61.23 H new -ATOM 0 HB3 PHE B 309 27.654 48.601 71.804 1.00 61.23 H new -ATOM 0 HD1 PHE B 309 26.150 47.399 70.070 1.00 55.35 H new -ATOM 0 HD2 PHE B 309 28.686 50.743 69.118 1.00 55.09 H new -ATOM 0 HE1 PHE B 309 26.019 46.798 67.661 1.00 52.65 H new -ATOM 0 HE2 PHE B 309 28.558 50.155 66.706 1.00 54.80 H new -ATOM 0 HZ PHE B 309 27.223 48.173 65.970 1.00 54.21 H new -ATOM 6550 N VAL B 310 26.249 51.259 73.853 1.00 66.61 N -ATOM 6551 CA VAL B 310 26.202 51.309 75.309 1.00 67.35 C -ATOM 6552 C VAL B 310 25.125 52.245 75.836 1.00 68.84 C -ATOM 6553 O VAL B 310 24.359 51.881 76.725 1.00 69.36 O -ATOM 6554 CB VAL B 310 27.552 51.755 75.895 1.00 66.96 C -ATOM 6555 CG1 VAL B 310 27.398 52.072 77.370 1.00 67.42 C -ATOM 6556 CG2 VAL B 310 28.585 50.656 75.702 1.00 66.79 C -ATOM 0 H VAL B 310 26.404 52.141 73.407 1.00 66.61 H new -ATOM 0 HA VAL B 310 25.964 50.284 75.628 1.00 67.35 H new -ATOM 0 HB VAL B 310 27.890 52.661 75.371 1.00 66.96 H new -ATOM 0 HG11 VAL B 310 28.368 52.390 77.780 1.00 67.42 H new -ATOM 0 HG12 VAL B 310 26.664 52.881 77.497 1.00 67.42 H new -ATOM 0 HG13 VAL B 310 27.051 51.175 77.904 1.00 67.42 H new -ATOM 0 HG21 VAL B 310 29.548 50.980 76.123 1.00 66.79 H new -ATOM 0 HG22 VAL B 310 28.250 49.743 76.215 1.00 66.79 H new -ATOM 0 HG23 VAL B 310 28.705 50.449 74.628 1.00 66.79 H new -ATOM 6557 N GLU B 311 25.070 53.449 75.282 1.00 70.66 N -ATOM 6558 CA GLU B 311 24.103 54.447 75.715 1.00 71.71 C -ATOM 6559 C GLU B 311 22.692 54.230 75.200 1.00 72.14 C -ATOM 6560 O GLU B 311 21.730 54.378 75.955 1.00 73.91 O -ATOM 6561 CB GLU B 311 24.598 55.838 75.333 1.00 72.31 C -ATOM 6562 CG GLU B 311 25.645 56.375 76.290 1.00 72.73 C -ATOM 6563 CD GLU B 311 26.700 57.204 75.594 1.00 73.67 C -ATOM 6564 OE1 GLU B 311 26.385 57.809 74.542 1.00 72.85 O -ATOM 6565 OE2 GLU B 311 27.841 57.256 76.114 1.00 73.99 O -ATOM 0 H GLU B 311 25.674 53.752 74.545 1.00 70.66 H new -ATOM 0 HA GLU B 311 24.030 54.344 76.808 1.00 71.71 H new -ATOM 0 HB2 GLU B 311 25.019 55.806 74.317 1.00 72.31 H new -ATOM 0 HB3 GLU B 311 23.744 56.531 75.305 1.00 72.31 H new -ATOM 0 HG2 GLU B 311 25.153 56.987 77.060 1.00 72.73 H new -ATOM 0 HG3 GLU B 311 26.128 55.534 76.808 1.00 72.73 H new -ATOM 6566 N SER B 312 22.555 53.887 73.925 1.00 72.11 N -ATOM 6567 CA SER B 312 21.233 53.645 73.362 1.00 70.52 C -ATOM 6568 C SER B 312 20.383 52.810 74.316 1.00 70.46 C -ATOM 6569 O SER B 312 20.899 52.045 75.134 1.00 69.58 O -ATOM 6570 CB SER B 312 21.345 52.921 72.024 1.00 69.64 C -ATOM 6571 OG SER B 312 20.070 52.465 71.614 1.00 70.75 O -ATOM 0 H SER B 312 23.314 53.774 73.284 1.00 72.11 H new -ATOM 0 HA SER B 312 20.749 54.621 73.209 1.00 70.52 H new -ATOM 0 HB2 SER B 312 21.764 53.598 71.265 1.00 69.64 H new -ATOM 0 HB3 SER B 312 22.037 52.071 72.114 1.00 69.64 H new -ATOM 0 HG SER B 312 20.091 51.472 71.502 1.00 70.75 H new -ATOM 6572 N LYS B 313 19.073 52.970 74.215 1.00 71.55 N -ATOM 6573 CA LYS B 313 18.158 52.221 75.065 1.00 71.51 C -ATOM 6574 C LYS B 313 17.579 51.090 74.228 1.00 71.01 C -ATOM 6575 O LYS B 313 16.851 50.239 74.736 1.00 69.92 O -ATOM 6576 CB LYS B 313 17.031 53.130 75.578 1.00 72.94 C -ATOM 0 H LYS B 313 18.630 53.594 73.571 1.00 71.55 H new -ATOM 0 HA LYS B 313 18.691 51.823 75.942 1.00 71.51 H new -ATOM 6577 N ASP B 314 17.911 51.092 72.939 1.00 70.65 N -ATOM 6578 CA ASP B 314 17.431 50.059 72.031 1.00 70.28 C -ATOM 6579 C ASP B 314 18.396 48.887 71.946 1.00 68.38 C -ATOM 6580 O ASP B 314 18.185 47.965 71.154 1.00 68.73 O -ATOM 6581 CB ASP B 314 17.218 50.624 70.623 1.00 72.58 C -ATOM 6582 CG ASP B 314 16.040 51.576 70.546 1.00 74.95 C -ATOM 6583 OD1 ASP B 314 15.143 51.491 71.417 1.00 76.47 O -ATOM 6584 OD2 ASP B 314 16.004 52.397 69.606 1.00 75.45 O -ATOM 0 H ASP B 314 18.496 51.781 72.512 1.00 70.65 H new -ATOM 0 HA ASP B 314 16.474 49.703 72.439 1.00 70.28 H new -ATOM 0 HB2 ASP B 314 18.130 51.149 70.301 1.00 72.58 H new -ATOM 0 HB3 ASP B 314 17.059 49.794 69.919 1.00 72.58 H new -ATOM 6585 N VAL B 315 19.447 48.914 72.762 1.00 65.85 N -ATOM 6586 CA VAL B 315 20.436 47.842 72.737 1.00 63.41 C -ATOM 6587 C VAL B 315 19.811 46.455 72.820 1.00 61.73 C -ATOM 6588 O VAL B 315 19.913 45.676 71.872 1.00 61.45 O -ATOM 6589 CB VAL B 315 21.487 48.003 73.868 1.00 63.36 C -ATOM 6590 CG1 VAL B 315 22.401 46.784 73.913 1.00 61.56 C -ATOM 6591 CG2 VAL B 315 22.325 49.258 73.628 1.00 61.24 C -ATOM 0 H VAL B 315 19.630 49.640 73.425 1.00 65.85 H new -ATOM 0 HA VAL B 315 20.937 47.929 71.762 1.00 63.41 H new -ATOM 0 HB VAL B 315 20.959 48.095 74.828 1.00 63.36 H new -ATOM 0 HG11 VAL B 315 23.141 46.909 74.717 1.00 61.56 H new -ATOM 0 HG12 VAL B 315 21.801 45.882 74.104 1.00 61.56 H new -ATOM 0 HG13 VAL B 315 22.922 46.680 72.950 1.00 61.56 H new -ATOM 0 HG21 VAL B 315 23.066 49.364 74.434 1.00 61.24 H new -ATOM 0 HG22 VAL B 315 22.844 49.174 72.662 1.00 61.24 H new -ATOM 0 HG23 VAL B 315 21.669 50.141 73.616 1.00 61.24 H new -ATOM 6592 N CYS B 316 19.146 46.151 73.930 1.00 60.43 N -ATOM 6593 CA CYS B 316 18.542 44.834 74.102 1.00 61.11 C -ATOM 6594 C CYS B 316 17.510 44.437 73.048 1.00 62.55 C -ATOM 6595 O CYS B 316 17.371 43.253 72.725 1.00 62.30 O -ATOM 6596 CB CYS B 316 17.945 44.706 75.502 1.00 60.81 C -ATOM 6597 SG CYS B 316 19.210 44.587 76.811 1.00 61.44 S -ATOM 0 H CYS B 316 19.015 46.776 74.699 1.00 60.43 H new -ATOM 0 HA CYS B 316 19.371 44.124 73.964 1.00 61.11 H new -ATOM 0 HB2 CYS B 316 17.301 45.576 75.700 1.00 60.81 H new -ATOM 0 HB3 CYS B 316 17.302 43.814 75.540 1.00 60.81 H new -ATOM 6598 N LYS B 317 16.795 45.413 72.498 1.00 63.64 N -ATOM 6599 CA LYS B 317 15.797 45.117 71.470 1.00 64.41 C -ATOM 6600 C LYS B 317 16.481 44.732 70.159 1.00 64.38 C -ATOM 6601 O LYS B 317 16.136 43.729 69.528 1.00 64.50 O -ATOM 6602 CB LYS B 317 14.882 46.328 71.236 1.00 64.31 C -ATOM 0 H LYS B 317 16.881 46.381 72.735 1.00 63.64 H new -ATOM 0 HA LYS B 317 15.187 44.272 71.822 1.00 64.41 H new -ATOM 6603 N ASN B 318 17.455 45.533 69.749 1.00 64.92 N -ATOM 6604 CA ASN B 318 18.170 45.260 68.511 1.00 65.95 C -ATOM 6605 C ASN B 318 18.902 43.928 68.598 1.00 65.97 C -ATOM 6606 O ASN B 318 19.054 43.223 67.600 1.00 65.13 O -ATOM 6607 CB ASN B 318 19.154 46.390 68.220 1.00 67.25 C -ATOM 6608 CG ASN B 318 18.464 47.737 68.104 1.00 67.87 C -ATOM 6609 OD1 ASN B 318 17.410 47.849 67.472 1.00 67.94 O -ATOM 6610 ND2 ASN B 318 19.058 48.770 68.704 1.00 67.22 N -ATOM 0 H ASN B 318 17.759 46.350 70.239 1.00 64.92 H new -ATOM 0 HA ASN B 318 17.442 45.199 67.688 1.00 65.95 H new -ATOM 0 HB2 ASN B 318 19.907 46.434 69.021 1.00 67.25 H new -ATOM 0 HB3 ASN B 318 19.692 46.174 67.285 1.00 67.25 H new -ATOM 0 HD21 ASN B 318 18.649 49.681 68.652 1.00 67.22 H new -ATOM 0 HD22 ASN B 318 19.912 48.633 69.206 1.00 67.22 H new -ATOM 6611 N TYR B 319 19.346 43.590 69.804 1.00 66.47 N -ATOM 6612 CA TYR B 319 20.055 42.343 70.042 1.00 67.15 C -ATOM 6613 C TYR B 319 19.104 41.154 69.912 1.00 67.50 C -ATOM 6614 O TYR B 319 19.442 40.154 69.281 1.00 68.82 O -ATOM 6615 CB TYR B 319 20.688 42.363 71.437 1.00 68.31 C -ATOM 6616 CG TYR B 319 21.350 41.062 71.838 1.00 68.77 C -ATOM 6617 CD1 TYR B 319 22.388 40.522 71.077 1.00 68.46 C -ATOM 6618 CD2 TYR B 319 20.951 40.381 72.988 1.00 68.43 C -ATOM 6619 CE1 TYR B 319 23.010 39.342 71.449 1.00 67.73 C -ATOM 6620 CE2 TYR B 319 21.567 39.200 73.370 1.00 68.89 C -ATOM 6621 CZ TYR B 319 22.598 38.686 72.595 1.00 69.07 C -ATOM 6622 OH TYR B 319 23.219 37.518 72.972 1.00 70.23 O -ATOM 0 H TYR B 319 19.227 44.157 70.619 1.00 66.47 H new -ATOM 0 HA TYR B 319 20.849 42.238 69.288 1.00 67.15 H new -ATOM 0 HB2 TYR B 319 21.436 43.169 71.476 1.00 68.31 H new -ATOM 0 HB3 TYR B 319 19.911 42.609 72.176 1.00 68.31 H new -ATOM 0 HD1 TYR B 319 22.718 41.043 70.166 1.00 68.46 H new -ATOM 0 HD2 TYR B 319 20.134 40.788 73.602 1.00 68.43 H new -ATOM 0 HE1 TYR B 319 23.826 38.929 70.838 1.00 67.73 H new -ATOM 0 HE2 TYR B 319 21.242 38.674 74.280 1.00 68.89 H new -ATOM 0 HH TYR B 319 22.752 37.134 73.769 1.00 70.23 H new -ATOM 6623 N ALA B 320 17.915 41.270 70.498 1.00 66.70 N -ATOM 6624 CA ALA B 320 16.928 40.198 70.442 1.00 66.77 C -ATOM 6625 C ALA B 320 16.415 39.957 69.028 1.00 67.04 C -ATOM 6626 O ALA B 320 16.280 38.811 68.600 1.00 67.01 O -ATOM 6627 CB ALA B 320 15.758 40.517 71.366 1.00 66.95 C -ATOM 0 H ALA B 320 17.619 42.079 71.006 1.00 66.70 H new -ATOM 0 HA ALA B 320 17.429 39.277 70.775 1.00 66.77 H new -ATOM 0 HB1 ALA B 320 15.019 39.704 71.317 1.00 66.95 H new -ATOM 0 HB2 ALA B 320 16.123 40.619 72.399 1.00 66.95 H new -ATOM 0 HB3 ALA B 320 15.287 41.459 71.050 1.00 66.95 H new -ATOM 6628 N GLU B 321 16.126 41.042 68.313 1.00 67.87 N -ATOM 6629 CA GLU B 321 15.612 40.966 66.944 1.00 68.72 C -ATOM 6630 C GLU B 321 16.574 40.295 65.971 1.00 69.09 C -ATOM 6631 O GLU B 321 16.157 39.501 65.125 1.00 69.06 O -ATOM 6632 CB GLU B 321 15.271 42.367 66.428 1.00 68.84 C -ATOM 0 H GLU B 321 16.238 41.975 68.655 1.00 67.87 H new -ATOM 0 HA GLU B 321 14.709 40.340 66.992 1.00 68.72 H new -ATOM 6633 N ALA B 322 17.858 40.619 66.088 1.00 70.22 N -ATOM 6634 CA ALA B 322 18.870 40.037 65.211 1.00 71.43 C -ATOM 6635 C ALA B 322 20.244 40.007 65.885 1.00 71.69 C -ATOM 6636 O ALA B 322 21.105 40.840 65.596 1.00 71.94 O -ATOM 6637 CB ALA B 322 18.940 40.826 63.912 1.00 71.71 C -ATOM 0 H ALA B 322 18.214 41.264 66.763 1.00 70.22 H new -ATOM 0 HA ALA B 322 18.580 38.998 64.994 1.00 71.43 H new -ATOM 0 HB1 ALA B 322 19.703 40.384 63.255 1.00 71.71 H new -ATOM 0 HB2 ALA B 322 17.962 40.794 63.410 1.00 71.71 H new -ATOM 0 HB3 ALA B 322 19.206 41.871 64.131 1.00 71.71 H new -ATOM 6638 N LYS B 323 20.441 39.039 66.777 1.00 71.06 N -ATOM 6639 CA LYS B 323 21.700 38.890 67.504 1.00 70.53 C -ATOM 6640 C LYS B 323 22.907 38.844 66.566 1.00 68.82 C -ATOM 6641 O LYS B 323 23.925 39.489 66.818 1.00 67.17 O -ATOM 6642 CB LYS B 323 21.678 37.606 68.334 1.00 72.19 C -ATOM 6643 CG LYS B 323 20.314 37.258 68.927 1.00 75.33 C -ATOM 6644 CD LYS B 323 20.168 37.678 70.387 1.00 74.79 C -ATOM 6645 CE LYS B 323 18.857 37.158 70.949 1.00 75.14 C -ATOM 6646 NZ LYS B 323 18.788 37.297 72.427 1.00 77.46 N -ATOM 0 H LYS B 323 19.751 38.354 67.011 1.00 71.06 H new -ATOM 0 HA LYS B 323 21.799 39.771 68.155 1.00 70.53 H new -ATOM 0 HB2 LYS B 323 22.013 36.770 67.702 1.00 72.19 H new -ATOM 0 HB3 LYS B 323 22.406 37.702 69.153 1.00 72.19 H new -ATOM 0 HG2 LYS B 323 19.528 37.745 68.332 1.00 75.33 H new -ATOM 0 HG3 LYS B 323 20.153 36.173 68.847 1.00 75.33 H new -ATOM 0 HD2 LYS B 323 21.010 37.286 70.976 1.00 74.79 H new -ATOM 0 HD3 LYS B 323 20.202 38.775 70.467 1.00 74.79 H new -ATOM 0 HE2 LYS B 323 18.020 37.706 70.491 1.00 75.14 H new -ATOM 0 HE3 LYS B 323 18.736 36.099 70.676 1.00 75.14 H new -ATOM 0 HZ1 LYS B 323 18.804 36.390 72.849 1.00 77.46 H new -ATOM 0 HZ2 LYS B 323 19.572 37.828 72.749 1.00 77.46 H new -ATOM 0 HZ3 LYS B 323 17.942 37.766 72.679 1.00 77.46 H new -ATOM 6647 N ASP B 324 22.786 38.076 65.486 1.00 67.37 N -ATOM 6648 CA ASP B 324 23.875 37.925 64.527 1.00 65.58 C -ATOM 6649 C ASP B 324 24.276 39.212 63.842 1.00 63.32 C -ATOM 6650 O ASP B 324 25.437 39.623 63.889 1.00 63.67 O -ATOM 6651 CB ASP B 324 23.517 36.869 63.483 1.00 67.38 C -ATOM 6652 CG ASP B 324 23.618 35.462 64.033 1.00 70.78 C -ATOM 6653 OD1 ASP B 324 24.643 35.155 64.685 1.00 72.89 O -ATOM 6654 OD2 ASP B 324 22.687 34.660 63.816 1.00 71.69 O -ATOM 0 H ASP B 324 21.961 37.559 65.258 1.00 67.37 H new -ATOM 0 HA ASP B 324 24.749 37.603 65.112 1.00 65.58 H new -ATOM 0 HB2 ASP B 324 22.494 37.046 63.121 1.00 67.38 H new -ATOM 0 HB3 ASP B 324 24.187 36.971 62.617 1.00 67.38 H new -ATOM 6655 N VAL B 325 23.317 39.848 63.191 1.00 61.19 N -ATOM 6656 CA VAL B 325 23.584 41.102 62.512 1.00 58.19 C -ATOM 6657 C VAL B 325 24.071 42.152 63.513 1.00 55.57 C -ATOM 6658 O VAL B 325 24.966 42.942 63.221 1.00 55.72 O -ATOM 6659 CB VAL B 325 22.312 41.614 61.820 1.00 59.02 C -ATOM 6660 CG1 VAL B 325 22.537 43.007 61.275 1.00 60.66 C -ATOM 6661 CG2 VAL B 325 21.927 40.673 60.705 1.00 58.57 C -ATOM 0 H VAL B 325 22.373 39.526 63.120 1.00 61.19 H new -ATOM 0 HA VAL B 325 24.364 40.927 61.757 1.00 58.19 H new -ATOM 0 HB VAL B 325 21.494 41.655 62.555 1.00 59.02 H new -ATOM 0 HG11 VAL B 325 21.619 43.361 60.783 1.00 60.66 H new -ATOM 0 HG12 VAL B 325 22.796 43.687 62.100 1.00 60.66 H new -ATOM 0 HG13 VAL B 325 23.360 42.987 60.545 1.00 60.66 H new -ATOM 0 HG21 VAL B 325 21.016 41.042 60.211 1.00 58.57 H new -ATOM 0 HG22 VAL B 325 22.745 40.619 59.971 1.00 58.57 H new -ATOM 0 HG23 VAL B 325 21.739 39.671 61.118 1.00 58.57 H new -ATOM 6662 N PHE B 326 23.502 42.140 64.708 1.00 53.13 N -ATOM 6663 CA PHE B 326 23.882 43.123 65.710 1.00 51.84 C -ATOM 6664 C PHE B 326 25.326 42.965 66.173 1.00 52.03 C -ATOM 6665 O PHE B 326 26.106 43.926 66.140 1.00 51.89 O -ATOM 6666 CB PHE B 326 22.928 43.048 66.906 1.00 49.59 C -ATOM 6667 CG PHE B 326 23.060 44.203 67.849 1.00 48.74 C -ATOM 6668 CD1 PHE B 326 23.435 44.002 69.166 1.00 46.88 C -ATOM 6669 CD2 PHE B 326 22.827 45.500 67.408 1.00 49.43 C -ATOM 6670 CE1 PHE B 326 23.580 45.073 70.033 1.00 48.61 C -ATOM 6671 CE2 PHE B 326 22.970 46.574 68.265 1.00 47.97 C -ATOM 6672 CZ PHE B 326 23.348 46.363 69.579 1.00 49.02 C -ATOM 0 H PHE B 326 22.803 41.487 64.999 1.00 53.13 H new -ATOM 0 HA PHE B 326 23.807 44.113 65.237 1.00 51.84 H new -ATOM 0 HB2 PHE B 326 21.893 43.003 66.537 1.00 49.59 H new -ATOM 0 HB3 PHE B 326 23.114 42.113 67.455 1.00 49.59 H new -ATOM 0 HD1 PHE B 326 23.620 42.980 69.529 1.00 46.88 H new -ATOM 0 HD2 PHE B 326 22.525 45.673 66.365 1.00 49.43 H new -ATOM 0 HE1 PHE B 326 23.878 44.901 71.078 1.00 48.61 H new -ATOM 0 HE2 PHE B 326 22.784 47.596 67.903 1.00 47.97 H new -ATOM 0 HZ PHE B 326 23.464 47.217 70.263 1.00 49.02 H new -ATOM 6673 N LEU B 327 25.679 41.763 66.623 1.00 52.13 N -ATOM 6674 CA LEU B 327 27.042 41.491 67.077 1.00 50.60 C -ATOM 6675 C LEU B 327 27.968 41.611 65.880 1.00 49.31 C -ATOM 6676 O LEU B 327 29.106 42.040 66.007 1.00 48.13 O -ATOM 6677 CB LEU B 327 27.150 40.082 67.673 1.00 50.17 C -ATOM 6678 CG LEU B 327 26.555 39.902 69.071 1.00 50.33 C -ATOM 6679 CD1 LEU B 327 26.467 38.415 69.410 1.00 50.07 C -ATOM 6680 CD2 LEU B 327 27.400 40.658 70.083 1.00 47.77 C -ATOM 0 H LEU B 327 25.058 40.982 66.682 1.00 52.13 H new -ATOM 0 HA LEU B 327 27.320 42.212 67.860 1.00 50.60 H new -ATOM 0 HB2 LEU B 327 26.653 39.377 66.990 1.00 50.17 H new -ATOM 0 HB3 LEU B 327 28.213 39.800 67.709 1.00 50.17 H new -ATOM 0 HG LEU B 327 25.535 40.314 69.101 1.00 50.33 H new -ATOM 0 HD11 LEU B 327 26.039 38.292 70.416 1.00 50.07 H new -ATOM 0 HD12 LEU B 327 25.825 37.908 68.674 1.00 50.07 H new -ATOM 0 HD13 LEU B 327 27.474 37.972 69.384 1.00 50.07 H new -ATOM 0 HD21 LEU B 327 26.972 40.529 71.088 1.00 47.77 H new -ATOM 0 HD22 LEU B 327 28.428 40.266 70.069 1.00 47.77 H new -ATOM 0 HD23 LEU B 327 27.412 41.727 69.825 1.00 47.77 H new -ATOM 6681 N GLY B 328 27.473 41.237 64.708 1.00 50.16 N -ATOM 6682 CA GLY B 328 28.298 41.345 63.519 1.00 51.69 C -ATOM 6683 C GLY B 328 28.627 42.798 63.217 1.00 52.81 C -ATOM 6684 O GLY B 328 29.701 43.120 62.701 1.00 53.06 O -ATOM 0 H GLY B 328 26.552 40.875 64.562 1.00 50.16 H new -ATOM 0 HA2 GLY B 328 29.228 40.776 63.660 1.00 51.69 H new -ATOM 0 HA3 GLY B 328 27.774 40.897 62.662 1.00 51.69 H new -ATOM 6685 N MET B 329 27.699 43.683 63.561 1.00 53.20 N -ATOM 6686 CA MET B 329 27.857 45.112 63.315 1.00 54.53 C -ATOM 6687 C MET B 329 28.756 45.777 64.348 1.00 52.90 C -ATOM 6688 O MET B 329 29.387 46.800 64.088 1.00 53.84 O -ATOM 6689 CB MET B 329 26.486 45.767 63.329 1.00 58.15 C -ATOM 6690 CG MET B 329 26.176 46.612 62.119 1.00 63.85 C -ATOM 6691 SD MET B 329 24.468 47.158 62.224 1.00 71.13 S -ATOM 6692 CE MET B 329 23.672 45.978 61.097 1.00 67.05 C -ATOM 0 H MET B 329 26.838 43.438 64.007 1.00 53.20 H new -ATOM 0 HA MET B 329 28.338 45.240 62.334 1.00 54.53 H new -ATOM 0 HB2 MET B 329 25.721 44.981 63.416 1.00 58.15 H new -ATOM 0 HB3 MET B 329 26.405 46.396 64.228 1.00 58.15 H new -ATOM 0 HG2 MET B 329 26.852 47.479 62.075 1.00 63.85 H new -ATOM 0 HG3 MET B 329 26.336 46.033 61.198 1.00 63.85 H new -ATOM 0 HE1 MET B 329 22.593 46.185 61.051 1.00 67.05 H new -ATOM 0 HE2 MET B 329 24.108 46.079 60.092 1.00 67.05 H new -ATOM 0 HE3 MET B 329 23.832 44.954 61.465 1.00 67.05 H new -ATOM 6693 N PHE B 330 28.792 45.190 65.534 1.00 50.46 N -ATOM 6694 CA PHE B 330 29.611 45.692 66.619 1.00 47.17 C -ATOM 6695 C PHE B 330 31.062 45.338 66.323 1.00 46.80 C -ATOM 6696 O PHE B 330 31.963 46.164 66.449 1.00 47.92 O -ATOM 6697 CB PHE B 330 29.184 45.027 67.929 1.00 48.14 C -ATOM 6698 CG PHE B 330 30.127 45.272 69.067 1.00 48.96 C -ATOM 6699 CD1 PHE B 330 30.138 46.492 69.731 1.00 45.98 C -ATOM 6700 CD2 PHE B 330 31.044 44.294 69.446 1.00 48.25 C -ATOM 6701 CE1 PHE B 330 31.046 46.730 70.749 1.00 49.03 C -ATOM 6702 CE2 PHE B 330 31.961 44.531 70.466 1.00 47.82 C -ATOM 6703 CZ PHE B 330 31.962 45.748 71.116 1.00 48.45 C -ATOM 0 H PHE B 330 28.266 44.371 65.764 1.00 50.46 H new -ATOM 0 HA PHE B 330 29.494 46.782 66.712 1.00 47.17 H new -ATOM 0 HB2 PHE B 330 28.185 45.394 68.207 1.00 48.14 H new -ATOM 0 HB3 PHE B 330 29.094 43.943 67.767 1.00 48.14 H new -ATOM 0 HD1 PHE B 330 29.420 47.275 69.446 1.00 45.98 H new -ATOM 0 HD2 PHE B 330 31.043 43.321 68.932 1.00 48.25 H new -ATOM 0 HE1 PHE B 330 31.044 47.699 71.270 1.00 49.03 H new -ATOM 0 HE2 PHE B 330 32.682 43.751 70.753 1.00 47.82 H new -ATOM 0 HZ PHE B 330 32.685 45.942 71.922 1.00 48.45 H new -ATOM 6704 N LEU B 331 31.287 44.089 65.942 1.00 44.78 N -ATOM 6705 CA LEU B 331 32.629 43.633 65.643 1.00 43.81 C -ATOM 6706 C LEU B 331 33.231 44.557 64.596 1.00 42.60 C -ATOM 6707 O LEU B 331 34.320 45.108 64.785 1.00 40.68 O -ATOM 6708 CB LEU B 331 32.573 42.188 65.140 1.00 43.59 C -ATOM 6709 CG LEU B 331 33.908 41.483 64.900 1.00 44.01 C -ATOM 6710 CD1 LEU B 331 34.946 41.886 65.963 1.00 39.08 C -ATOM 6711 CD2 LEU B 331 33.644 39.989 64.875 1.00 41.21 C -ATOM 0 H LEU B 331 30.575 43.395 65.836 1.00 44.78 H new -ATOM 0 HA LEU B 331 33.259 43.657 66.544 1.00 43.81 H new -ATOM 0 HB2 LEU B 331 32.000 41.595 65.868 1.00 43.59 H new -ATOM 0 HB3 LEU B 331 32.006 42.176 64.197 1.00 43.59 H new -ATOM 0 HG LEU B 331 34.341 41.787 63.935 1.00 44.01 H new -ATOM 0 HD11 LEU B 331 35.895 41.365 65.766 1.00 39.08 H new -ATOM 0 HD12 LEU B 331 35.110 42.973 65.923 1.00 39.08 H new -ATOM 0 HD13 LEU B 331 34.576 41.608 66.961 1.00 39.08 H new -ATOM 0 HD21 LEU B 331 34.589 39.452 64.703 1.00 41.21 H new -ATOM 0 HD22 LEU B 331 33.214 39.676 65.838 1.00 41.21 H new -ATOM 0 HD23 LEU B 331 32.937 39.755 64.065 1.00 41.21 H new -ATOM 6712 N TYR B 332 32.494 44.728 63.502 1.00 44.17 N -ATOM 6713 CA TYR B 332 32.875 45.601 62.393 1.00 45.02 C -ATOM 6714 C TYR B 332 33.243 47.024 62.835 1.00 44.55 C -ATOM 6715 O TYR B 332 34.295 47.553 62.439 1.00 43.93 O -ATOM 6716 CB TYR B 332 31.726 45.642 61.391 1.00 48.72 C -ATOM 6717 CG TYR B 332 31.735 46.828 60.458 1.00 53.23 C -ATOM 6718 CD1 TYR B 332 32.619 46.898 59.387 1.00 53.63 C -ATOM 6719 CD2 TYR B 332 30.837 47.880 60.644 1.00 55.55 C -ATOM 6720 CE1 TYR B 332 32.603 47.988 58.517 1.00 58.10 C -ATOM 6721 CE2 TYR B 332 30.812 48.973 59.788 1.00 56.42 C -ATOM 6722 CZ TYR B 332 31.688 49.023 58.728 1.00 58.12 C -ATOM 6723 OH TYR B 332 31.623 50.090 57.867 1.00 59.18 O -ATOM 0 H TYR B 332 31.618 44.266 63.361 1.00 44.17 H new -ATOM 0 HA TYR B 332 33.784 45.182 61.936 1.00 45.02 H new -ATOM 0 HB2 TYR B 332 31.751 44.721 60.789 1.00 48.72 H new -ATOM 0 HB3 TYR B 332 30.776 45.638 61.945 1.00 48.72 H new -ATOM 0 HD1 TYR B 332 33.340 46.083 59.224 1.00 53.63 H new -ATOM 0 HD2 TYR B 332 30.133 47.842 61.488 1.00 55.55 H new -ATOM 0 HE1 TYR B 332 33.305 48.033 57.671 1.00 58.10 H new -ATOM 0 HE2 TYR B 332 30.098 49.792 59.956 1.00 56.42 H new -ATOM 0 HH TYR B 332 31.749 49.770 56.928 1.00 59.18 H new -ATOM 6724 N GLU B 333 32.388 47.636 63.657 1.00 43.45 N -ATOM 6725 CA GLU B 333 32.624 48.996 64.152 1.00 44.61 C -ATOM 6726 C GLU B 333 33.814 49.094 65.092 1.00 45.99 C -ATOM 6727 O GLU B 333 34.519 50.111 65.127 1.00 46.26 O -ATOM 6728 CB GLU B 333 31.385 49.534 64.885 1.00 44.47 C -ATOM 6729 CG GLU B 333 30.171 49.798 63.989 1.00 46.59 C -ATOM 6730 CD GLU B 333 30.334 51.005 63.054 1.00 47.37 C -ATOM 6731 OE1 GLU B 333 31.433 51.617 62.993 1.00 47.38 O -ATOM 6732 OE2 GLU B 333 29.345 51.337 62.369 1.00 47.94 O -ATOM 0 H GLU B 333 31.541 47.220 63.988 1.00 43.45 H new -ATOM 0 HA GLU B 333 32.841 49.600 63.259 1.00 44.61 H new -ATOM 0 HB2 GLU B 333 31.097 48.814 65.665 1.00 44.47 H new -ATOM 0 HB3 GLU B 333 31.656 50.470 65.395 1.00 44.47 H new -ATOM 0 HG2 GLU B 333 29.974 48.902 63.382 1.00 46.59 H new -ATOM 0 HG3 GLU B 333 29.287 49.957 64.624 1.00 46.59 H new -ATOM 6733 N TYR B 334 34.040 48.051 65.880 1.00 47.35 N -ATOM 6734 CA TYR B 334 35.161 48.087 66.813 1.00 47.89 C -ATOM 6735 C TYR B 334 36.456 47.777 66.063 1.00 47.21 C -ATOM 6736 O TYR B 334 37.504 48.388 66.312 1.00 46.80 O -ATOM 6737 CB TYR B 334 34.939 47.085 67.950 1.00 47.99 C -ATOM 6738 CG TYR B 334 35.528 47.542 69.255 1.00 47.84 C -ATOM 6739 CD1 TYR B 334 36.903 47.647 69.421 1.00 48.39 C -ATOM 6740 CD2 TYR B 334 34.710 47.916 70.313 1.00 48.64 C -ATOM 6741 CE1 TYR B 334 37.452 48.119 70.616 1.00 46.96 C -ATOM 6742 CE2 TYR B 334 35.251 48.393 71.505 1.00 50.56 C -ATOM 6743 CZ TYR B 334 36.623 48.493 71.648 1.00 48.75 C -ATOM 6744 OH TYR B 334 37.160 48.995 72.818 1.00 50.58 O -ATOM 0 H TYR B 334 33.495 47.213 65.895 1.00 47.35 H new -ATOM 0 HA TYR B 334 35.236 49.091 67.255 1.00 47.89 H new -ATOM 0 HB2 TYR B 334 33.859 46.918 68.079 1.00 47.99 H new -ATOM 0 HB3 TYR B 334 35.383 46.118 67.672 1.00 47.99 H new -ATOM 0 HD1 TYR B 334 37.571 47.354 68.598 1.00 48.39 H new -ATOM 0 HD2 TYR B 334 33.618 47.834 70.208 1.00 48.64 H new -ATOM 0 HE1 TYR B 334 38.544 48.191 70.731 1.00 46.96 H new -ATOM 0 HE2 TYR B 334 34.588 48.690 72.331 1.00 50.56 H new -ATOM 0 HH TYR B 334 36.422 49.215 73.456 1.00 50.58 H new -ATOM 6745 N ALA B 335 36.365 46.833 65.135 1.00 46.69 N -ATOM 6746 CA ALA B 335 37.518 46.434 64.334 1.00 47.70 C -ATOM 6747 C ALA B 335 38.026 47.576 63.476 1.00 48.87 C -ATOM 6748 O ALA B 335 39.191 47.951 63.564 1.00 50.29 O -ATOM 6749 CB ALA B 335 37.153 45.242 63.436 1.00 43.90 C -ATOM 0 H ALA B 335 35.522 46.339 64.922 1.00 46.69 H new -ATOM 0 HA ALA B 335 38.319 46.144 65.030 1.00 47.70 H new -ATOM 0 HB1 ALA B 335 38.029 44.951 62.838 1.00 43.90 H new -ATOM 0 HB2 ALA B 335 36.839 44.394 64.062 1.00 43.90 H new -ATOM 0 HB3 ALA B 335 36.330 45.527 62.765 1.00 43.90 H new -ATOM 6750 N ARG B 336 37.145 48.130 62.647 1.00 52.05 N -ATOM 6751 CA ARG B 336 37.533 49.207 61.739 1.00 53.97 C -ATOM 6752 C ARG B 336 38.278 50.337 62.438 1.00 53.39 C -ATOM 6753 O ARG B 336 39.151 50.963 61.841 1.00 54.26 O -ATOM 6754 CB ARG B 336 36.298 49.754 61.009 1.00 57.01 C -ATOM 6755 CG ARG B 336 35.304 50.490 61.899 1.00 60.38 C -ATOM 6756 CD ARG B 336 33.927 50.664 61.223 1.00 62.59 C -ATOM 6757 NE ARG B 336 33.971 51.429 59.973 1.00 64.28 N -ATOM 6758 CZ ARG B 336 33.034 52.301 59.594 1.00 64.00 C -ATOM 6759 NH1 ARG B 336 31.974 52.532 60.364 1.00 63.04 N -ATOM 6760 NH2 ARG B 336 33.151 52.942 58.440 1.00 63.13 N -ATOM 0 H ARG B 336 36.184 47.860 62.586 1.00 52.05 H new -ATOM 0 HA ARG B 336 38.233 48.772 61.010 1.00 53.97 H new -ATOM 0 HB2 ARG B 336 36.632 50.437 60.214 1.00 57.01 H new -ATOM 0 HB3 ARG B 336 35.779 48.917 60.518 1.00 57.01 H new -ATOM 0 HG2 ARG B 336 35.180 49.936 62.841 1.00 60.38 H new -ATOM 0 HG3 ARG B 336 35.710 51.479 62.158 1.00 60.38 H new -ATOM 0 HD2 ARG B 336 33.502 49.670 61.018 1.00 62.59 H new -ATOM 0 HD3 ARG B 336 33.246 51.167 61.925 1.00 62.59 H new -ATOM 0 HE ARG B 336 34.753 51.289 59.366 1.00 64.28 H new -ATOM 0 HH11 ARG B 336 31.874 52.051 61.235 1.00 63.04 H new -ATOM 0 HH12 ARG B 336 31.277 53.187 60.072 1.00 63.04 H new -ATOM 0 HH21 ARG B 336 33.942 52.773 57.852 1.00 63.13 H new -ATOM 0 HH22 ARG B 336 32.448 53.595 58.157 1.00 63.13 H new -ATOM 6761 N ARG B 337 37.955 50.566 63.708 1.00 52.73 N -ATOM 6762 CA ARG B 337 38.572 51.629 64.503 1.00 52.13 C -ATOM 6763 C ARG B 337 39.832 51.209 65.256 1.00 54.16 C -ATOM 6764 O ARG B 337 40.466 52.049 65.916 1.00 54.18 O -ATOM 6765 CB ARG B 337 37.584 52.143 65.557 1.00 52.51 C -ATOM 6766 CG ARG B 337 36.329 52.852 65.063 1.00 53.84 C -ATOM 6767 CD ARG B 337 35.327 52.941 66.222 1.00 55.17 C -ATOM 6768 NE ARG B 337 34.226 53.878 66.015 1.00 51.27 N -ATOM 6769 CZ ARG B 337 33.294 53.775 65.072 1.00 51.31 C -ATOM 6770 NH1 ARG B 337 33.305 52.763 64.212 1.00 48.32 N -ATOM 6771 NH2 ARG B 337 32.339 54.701 64.995 1.00 53.54 N -ATOM 0 H ARG B 337 37.272 50.032 64.207 1.00 52.73 H new -ATOM 0 HA ARG B 337 38.850 52.398 63.767 1.00 52.13 H new -ATOM 0 HB2 ARG B 337 37.270 51.287 66.172 1.00 52.51 H new -ATOM 0 HB3 ARG B 337 38.125 52.834 66.220 1.00 52.51 H new -ATOM 0 HG2 ARG B 337 36.579 53.859 64.696 1.00 53.84 H new -ATOM 0 HG3 ARG B 337 35.888 52.302 64.218 1.00 53.84 H new -ATOM 0 HD2 ARG B 337 34.908 51.940 66.402 1.00 55.17 H new -ATOM 0 HD3 ARG B 337 35.869 53.231 67.134 1.00 55.17 H new -ATOM 0 HE ARG B 337 34.168 54.662 66.633 1.00 51.27 H new -ATOM 0 HH11 ARG B 337 34.020 52.066 64.269 1.00 48.32 H new -ATOM 0 HH12 ARG B 337 32.598 52.698 63.508 1.00 48.32 H new -ATOM 0 HH21 ARG B 337 32.328 55.463 65.642 1.00 53.54 H new -ATOM 0 HH22 ARG B 337 31.633 54.634 64.290 1.00 53.54 H new -ATOM 6772 N HIS B 338 40.200 49.930 65.193 1.00 54.30 N -ATOM 6773 CA HIS B 338 41.370 49.479 65.950 1.00 55.00 C -ATOM 6774 C HIS B 338 42.350 48.579 65.214 1.00 56.08 C -ATOM 6775 O HIS B 338 42.467 47.389 65.523 1.00 56.89 O -ATOM 6776 CB HIS B 338 40.920 48.757 67.224 1.00 53.64 C -ATOM 6777 CG HIS B 338 40.454 49.672 68.310 1.00 52.73 C -ATOM 6778 ND1 HIS B 338 41.323 50.394 69.098 1.00 52.37 N -ATOM 6779 CD2 HIS B 338 39.209 49.978 68.743 1.00 52.72 C -ATOM 6780 CE1 HIS B 338 40.635 51.104 69.974 1.00 50.76 C -ATOM 6781 NE2 HIS B 338 39.349 50.870 69.781 1.00 51.48 N -ATOM 0 H HIS B 338 39.736 49.224 64.658 1.00 54.30 H new -ATOM 0 HA HIS B 338 41.921 50.408 66.158 1.00 55.00 H new -ATOM 0 HB2 HIS B 338 40.106 48.061 66.971 1.00 53.64 H new -ATOM 0 HB3 HIS B 338 41.755 48.150 67.603 1.00 53.64 H new -ATOM 0 HD1 HIS B 338 42.320 50.382 69.019 1.00 52.37 H new -ATOM 0 HD2 HIS B 338 38.263 49.587 68.341 1.00 52.72 H new -ATOM 0 HE1 HIS B 338 41.060 51.776 70.734 1.00 50.76 H new -ATOM 6782 N PRO B 339 43.078 49.128 64.233 1.00 55.36 N -ATOM 6783 CA PRO B 339 44.027 48.271 63.522 1.00 53.69 C -ATOM 6784 C PRO B 339 45.231 47.981 64.427 1.00 51.97 C -ATOM 6785 O PRO B 339 46.167 47.284 64.033 1.00 51.09 O -ATOM 6786 CB PRO B 339 44.387 49.116 62.304 1.00 53.09 C -ATOM 6787 CG PRO B 339 44.370 50.495 62.871 1.00 53.65 C -ATOM 6788 CD PRO B 339 43.095 50.498 63.691 1.00 55.03 C -ATOM 0 HA PRO B 339 43.640 47.283 63.233 1.00 53.69 H new -ATOM 0 HB2 PRO B 339 45.373 48.851 61.895 1.00 53.09 H new -ATOM 0 HB3 PRO B 339 43.658 48.996 61.489 1.00 53.09 H new -ATOM 0 HG2 PRO B 339 45.256 50.693 63.492 1.00 53.65 H new -ATOM 0 HG3 PRO B 339 44.351 51.262 62.082 1.00 53.65 H new -ATOM 0 HD2 PRO B 339 43.119 51.256 64.488 1.00 55.03 H new -ATOM 0 HD3 PRO B 339 42.209 50.708 63.074 1.00 55.03 H new -ATOM 6789 N ASP B 340 45.186 48.518 65.643 1.00 49.53 N -ATOM 6790 CA ASP B 340 46.263 48.344 66.614 1.00 48.73 C -ATOM 6791 C ASP B 340 45.989 47.158 67.535 1.00 46.83 C -ATOM 6792 O ASP B 340 46.803 46.807 68.394 1.00 47.57 O -ATOM 6793 CB ASP B 340 46.436 49.634 67.428 1.00 50.17 C -ATOM 6794 CG ASP B 340 45.171 50.024 68.203 1.00 53.74 C -ATOM 6795 OD1 ASP B 340 44.048 49.803 67.691 1.00 54.31 O -ATOM 6796 OD2 ASP B 340 45.304 50.568 69.327 1.00 54.45 O -ATOM 0 H ASP B 340 44.422 49.072 65.975 1.00 49.53 H new -ATOM 0 HA ASP B 340 47.196 48.132 66.070 1.00 48.73 H new -ATOM 0 HB2 ASP B 340 47.269 49.506 68.135 1.00 50.17 H new -ATOM 0 HB3 ASP B 340 46.713 50.455 66.750 1.00 50.17 H new -ATOM 6797 N TYR B 341 44.827 46.551 67.337 1.00 45.90 N -ATOM 6798 CA TYR B 341 44.398 45.393 68.102 1.00 44.85 C -ATOM 6799 C TYR B 341 44.541 44.143 67.238 1.00 44.47 C -ATOM 6800 O TYR B 341 44.386 44.197 66.007 1.00 42.49 O -ATOM 6801 CB TYR B 341 42.921 45.510 68.505 1.00 43.22 C -ATOM 6802 CG TYR B 341 42.629 46.411 69.674 1.00 43.47 C -ATOM 6803 CD1 TYR B 341 43.607 47.253 70.203 1.00 43.82 C -ATOM 6804 CD2 TYR B 341 41.352 46.459 70.224 1.00 44.45 C -ATOM 6805 CE1 TYR B 341 43.317 48.126 71.246 1.00 42.51 C -ATOM 6806 CE2 TYR B 341 41.047 47.332 71.274 1.00 43.00 C -ATOM 6807 CZ TYR B 341 42.029 48.165 71.778 1.00 44.85 C -ATOM 6808 OH TYR B 341 41.720 49.056 72.799 1.00 46.25 O -ATOM 0 H TYR B 341 44.165 46.847 66.648 1.00 45.90 H new -ATOM 0 HA TYR B 341 45.022 45.334 69.006 1.00 44.85 H new -ATOM 0 HB2 TYR B 341 42.352 45.872 67.636 1.00 43.22 H new -ATOM 0 HB3 TYR B 341 42.544 44.504 68.740 1.00 43.22 H new -ATOM 0 HD1 TYR B 341 44.625 47.226 69.788 1.00 43.82 H new -ATOM 0 HD2 TYR B 341 40.568 45.798 69.826 1.00 44.45 H new -ATOM 0 HE1 TYR B 341 44.101 48.783 71.650 1.00 42.51 H new -ATOM 0 HE2 TYR B 341 40.032 47.356 71.696 1.00 43.00 H new -ATOM 0 HH TYR B 341 40.760 48.949 73.056 1.00 46.25 H new -ATOM 6809 N SER B 342 44.810 43.019 67.898 1.00 41.10 N -ATOM 6810 CA SER B 342 44.936 41.747 67.218 1.00 38.80 C -ATOM 6811 C SER B 342 43.523 41.260 66.912 1.00 38.14 C -ATOM 6812 O SER B 342 42.567 41.646 67.589 1.00 40.11 O -ATOM 6813 CB SER B 342 45.653 40.745 68.132 1.00 36.25 C -ATOM 6814 OG SER B 342 44.820 40.319 69.197 1.00 37.58 O -ATOM 0 H SER B 342 44.942 42.972 68.888 1.00 41.10 H new -ATOM 0 HA SER B 342 45.521 41.847 66.292 1.00 38.80 H new -ATOM 0 HB2 SER B 342 45.971 39.872 67.543 1.00 36.25 H new -ATOM 0 HB3 SER B 342 46.564 41.207 68.540 1.00 36.25 H new -ATOM 0 HG SER B 342 45.386 40.036 69.971 1.00 37.58 H new -ATOM 6815 N VAL B 343 43.385 40.425 65.892 1.00 37.10 N -ATOM 6816 CA VAL B 343 42.089 39.873 65.540 1.00 34.94 C -ATOM 6817 C VAL B 343 41.508 39.047 66.694 1.00 36.08 C -ATOM 6818 O VAL B 343 40.300 39.134 66.985 1.00 37.49 O -ATOM 6819 CB VAL B 343 42.205 38.991 64.292 1.00 34.01 C -ATOM 6820 CG1 VAL B 343 40.838 38.510 63.838 1.00 33.67 C -ATOM 6821 CG2 VAL B 343 42.864 39.772 63.209 1.00 35.76 C -ATOM 0 H VAL B 343 44.138 40.123 65.308 1.00 37.10 H new -ATOM 0 HA VAL B 343 41.413 40.715 65.333 1.00 34.94 H new -ATOM 0 HB VAL B 343 42.809 38.104 64.532 1.00 34.01 H new -ATOM 0 HG11 VAL B 343 40.949 37.880 62.943 1.00 33.67 H new -ATOM 0 HG12 VAL B 343 40.369 37.924 64.642 1.00 33.67 H new -ATOM 0 HG13 VAL B 343 40.204 39.377 63.600 1.00 33.67 H new -ATOM 0 HG21 VAL B 343 42.952 39.148 62.308 1.00 35.76 H new -ATOM 0 HG22 VAL B 343 42.261 40.663 62.980 1.00 35.76 H new -ATOM 0 HG23 VAL B 343 43.866 40.083 63.538 1.00 35.76 H new -ATOM 6822 N VAL B 344 42.337 38.244 67.363 1.00 33.56 N -ATOM 6823 CA VAL B 344 41.800 37.461 68.476 1.00 34.12 C -ATOM 6824 C VAL B 344 41.345 38.349 69.643 1.00 33.97 C -ATOM 6825 O VAL B 344 40.373 38.016 70.309 1.00 34.00 O -ATOM 6826 CB VAL B 344 42.771 36.339 69.004 1.00 32.12 C -ATOM 6827 CG1 VAL B 344 42.563 35.074 68.181 1.00 29.84 C -ATOM 6828 CG2 VAL B 344 44.219 36.779 68.948 1.00 29.17 C -ATOM 0 H VAL B 344 43.311 38.123 67.173 1.00 33.56 H new -ATOM 0 HA VAL B 344 40.924 36.950 68.050 1.00 34.12 H new -ATOM 0 HB VAL B 344 42.536 36.139 70.060 1.00 32.12 H new -ATOM 0 HG11 VAL B 344 43.238 34.285 68.544 1.00 29.84 H new -ATOM 0 HG12 VAL B 344 41.520 34.738 68.281 1.00 29.84 H new -ATOM 0 HG13 VAL B 344 42.780 35.284 67.123 1.00 29.84 H new -ATOM 0 HG21 VAL B 344 44.863 35.971 69.324 1.00 29.17 H new -ATOM 0 HG22 VAL B 344 44.492 37.011 67.908 1.00 29.17 H new -ATOM 0 HG23 VAL B 344 44.355 37.675 69.571 1.00 29.17 H new -ATOM 6829 N LEU B 345 42.018 39.470 69.887 1.00 33.41 N -ATOM 6830 CA LEU B 345 41.568 40.362 70.952 1.00 35.87 C -ATOM 6831 C LEU B 345 40.187 40.955 70.591 1.00 38.01 C -ATOM 6832 O LEU B 345 39.314 41.061 71.445 1.00 39.09 O -ATOM 6833 CB LEU B 345 42.574 41.495 71.197 1.00 34.63 C -ATOM 6834 CG LEU B 345 42.026 42.589 72.144 1.00 36.84 C -ATOM 6835 CD1 LEU B 345 41.617 41.965 73.466 1.00 33.92 C -ATOM 6836 CD2 LEU B 345 43.060 43.707 72.340 1.00 32.01 C -ATOM 0 H LEU B 345 42.833 39.770 69.391 1.00 33.41 H new -ATOM 0 HA LEU B 345 41.487 39.773 71.878 1.00 35.87 H new -ATOM 0 HB2 LEU B 345 43.496 41.074 71.625 1.00 34.63 H new -ATOM 0 HB3 LEU B 345 42.846 41.952 70.234 1.00 34.63 H new -ATOM 0 HG LEU B 345 41.135 43.047 71.690 1.00 36.84 H new -ATOM 0 HD11 LEU B 345 41.228 42.746 74.136 1.00 33.92 H new -ATOM 0 HD12 LEU B 345 40.836 41.211 73.290 1.00 33.92 H new -ATOM 0 HD13 LEU B 345 42.491 41.485 73.931 1.00 33.92 H new -ATOM 0 HD21 LEU B 345 42.650 44.472 73.015 1.00 32.01 H new -ATOM 0 HD22 LEU B 345 43.977 43.286 72.778 1.00 32.01 H new -ATOM 0 HD23 LEU B 345 43.295 44.165 71.368 1.00 32.01 H new -ATOM 6837 N LEU B 346 39.981 41.316 69.326 1.00 38.79 N -ATOM 6838 CA LEU B 346 38.691 41.871 68.903 1.00 37.74 C -ATOM 6839 C LEU B 346 37.566 40.871 69.094 1.00 37.10 C -ATOM 6840 O LEU B 346 36.478 41.239 69.527 1.00 38.06 O -ATOM 6841 CB LEU B 346 38.739 42.301 67.432 1.00 37.45 C -ATOM 6842 CG LEU B 346 39.590 43.535 67.123 1.00 37.61 C -ATOM 6843 CD1 LEU B 346 39.699 43.716 65.630 1.00 41.29 C -ATOM 6844 CD2 LEU B 346 38.964 44.758 67.769 1.00 41.17 C -ATOM 0 H LEU B 346 40.663 41.239 68.599 1.00 38.79 H new -ATOM 0 HA LEU B 346 38.494 42.749 69.535 1.00 37.74 H new -ATOM 0 HB2 LEU B 346 39.120 41.458 66.836 1.00 37.45 H new -ATOM 0 HB3 LEU B 346 37.711 42.495 67.093 1.00 37.45 H new -ATOM 0 HG LEU B 346 40.602 43.400 67.533 1.00 37.61 H new -ATOM 0 HD11 LEU B 346 40.311 44.603 65.411 1.00 41.29 H new -ATOM 0 HD12 LEU B 346 40.171 42.827 65.186 1.00 41.29 H new -ATOM 0 HD13 LEU B 346 38.695 43.850 65.202 1.00 41.29 H new -ATOM 0 HD21 LEU B 346 39.576 45.645 67.547 1.00 41.17 H new -ATOM 0 HD22 LEU B 346 37.949 44.904 67.371 1.00 41.17 H new -ATOM 0 HD23 LEU B 346 38.913 44.612 68.858 1.00 41.17 H new -ATOM 6845 N LEU B 347 37.820 39.606 68.759 1.00 36.30 N -ATOM 6846 CA LEU B 347 36.814 38.567 68.914 1.00 33.93 C -ATOM 6847 C LEU B 347 36.620 38.288 70.381 1.00 33.92 C -ATOM 6848 O LEU B 347 35.559 37.851 70.802 1.00 34.00 O -ATOM 6849 CB LEU B 347 37.254 37.283 68.228 1.00 37.54 C -ATOM 6850 CG LEU B 347 37.420 37.410 66.717 1.00 39.22 C -ATOM 6851 CD1 LEU B 347 38.051 36.134 66.177 1.00 36.08 C -ATOM 6852 CD2 LEU B 347 36.068 37.691 66.078 1.00 35.83 C -ATOM 0 H LEU B 347 38.693 39.288 68.388 1.00 36.30 H new -ATOM 0 HA LEU B 347 35.876 38.914 68.456 1.00 33.93 H new -ATOM 0 HB2 LEU B 347 38.209 36.955 68.665 1.00 37.54 H new -ATOM 0 HB3 LEU B 347 36.516 36.495 68.440 1.00 37.54 H new -ATOM 0 HG LEU B 347 38.085 38.251 66.471 1.00 39.22 H new -ATOM 0 HD11 LEU B 347 38.174 36.218 65.087 1.00 36.08 H new -ATOM 0 HD12 LEU B 347 39.035 35.984 66.646 1.00 36.08 H new -ATOM 0 HD13 LEU B 347 37.401 35.277 66.407 1.00 36.08 H new -ATOM 0 HD21 LEU B 347 36.189 37.782 64.988 1.00 35.83 H new -ATOM 0 HD22 LEU B 347 35.377 36.865 66.302 1.00 35.83 H new -ATOM 0 HD23 LEU B 347 35.659 38.629 66.481 1.00 35.83 H new -ATOM 6853 N ARG B 348 37.657 38.520 71.167 1.00 33.72 N -ATOM 6854 CA ARG B 348 37.538 38.296 72.594 1.00 37.59 C -ATOM 6855 C ARG B 348 36.591 39.373 73.123 1.00 37.54 C -ATOM 6856 O ARG B 348 35.639 39.073 73.849 1.00 36.94 O -ATOM 6857 CB ARG B 348 38.909 38.417 73.269 1.00 37.55 C -ATOM 6858 CG ARG B 348 39.336 37.180 74.038 1.00 37.22 C -ATOM 6859 CD ARG B 348 40.775 37.327 74.550 1.00 37.77 C -ATOM 6860 NE ARG B 348 41.685 36.581 73.694 1.00 38.47 N -ATOM 6861 CZ ARG B 348 42.875 37.012 73.292 1.00 37.45 C -ATOM 6862 NH1 ARG B 348 43.328 38.203 73.674 1.00 34.28 N -ATOM 6863 NH2 ARG B 348 43.593 36.254 72.466 1.00 37.32 N -ATOM 0 H ARG B 348 38.550 38.848 70.857 1.00 33.72 H new -ATOM 0 HA ARG B 348 37.154 37.287 72.807 1.00 37.59 H new -ATOM 0 HB2 ARG B 348 39.665 38.636 72.501 1.00 37.55 H new -ATOM 0 HB3 ARG B 348 38.892 39.275 73.957 1.00 37.55 H new -ATOM 0 HG2 ARG B 348 38.655 37.016 74.886 1.00 37.22 H new -ATOM 0 HG3 ARG B 348 39.261 36.295 73.389 1.00 37.22 H new -ATOM 0 HD2 ARG B 348 41.061 38.389 74.567 1.00 37.77 H new -ATOM 0 HD3 ARG B 348 40.845 36.959 75.584 1.00 37.77 H new -ATOM 0 HE ARG B 348 41.392 35.676 73.385 1.00 38.47 H new -ATOM 0 HH11 ARG B 348 42.771 38.782 74.269 1.00 34.28 H new -ATOM 0 HH12 ARG B 348 44.225 38.519 73.366 1.00 34.28 H new -ATOM 0 HH21 ARG B 348 43.234 35.373 72.157 1.00 37.32 H new -ATOM 0 HH22 ARG B 348 44.491 36.565 72.155 1.00 37.32 H new -ATOM 6864 N LEU B 349 36.852 40.623 72.739 1.00 36.97 N -ATOM 6865 CA LEU B 349 36.030 41.746 73.171 1.00 37.89 C -ATOM 6866 C LEU B 349 34.567 41.505 72.802 1.00 38.20 C -ATOM 6867 O LEU B 349 33.666 41.653 73.646 1.00 37.00 O -ATOM 6868 CB LEU B 349 36.520 43.040 72.523 1.00 36.21 C -ATOM 6869 CG LEU B 349 37.945 43.459 72.896 1.00 36.98 C -ATOM 6870 CD1 LEU B 349 38.355 44.685 72.083 1.00 38.76 C -ATOM 6871 CD2 LEU B 349 38.031 43.753 74.390 1.00 35.68 C -ATOM 0 H LEU B 349 37.613 40.875 72.141 1.00 36.97 H new -ATOM 0 HA LEU B 349 36.113 41.839 74.264 1.00 37.89 H new -ATOM 0 HB2 LEU B 349 36.463 42.928 71.430 1.00 36.21 H new -ATOM 0 HB3 LEU B 349 35.832 43.853 72.800 1.00 36.21 H new -ATOM 0 HG LEU B 349 38.636 42.635 72.664 1.00 36.98 H new -ATOM 0 HD11 LEU B 349 39.379 44.981 72.356 1.00 38.76 H new -ATOM 0 HD12 LEU B 349 38.317 44.444 71.010 1.00 38.76 H new -ATOM 0 HD13 LEU B 349 37.665 45.515 72.297 1.00 38.76 H new -ATOM 0 HD21 LEU B 349 39.058 44.053 74.647 1.00 35.68 H new -ATOM 0 HD22 LEU B 349 37.337 44.568 74.644 1.00 35.68 H new -ATOM 0 HD23 LEU B 349 37.760 42.851 74.958 1.00 35.68 H new -ATOM 6872 N ALA B 350 34.350 41.087 71.556 1.00 35.89 N -ATOM 6873 CA ALA B 350 33.014 40.838 71.040 1.00 37.07 C -ATOM 6874 C ALA B 350 32.319 39.745 71.793 1.00 38.52 C -ATOM 6875 O ALA B 350 31.092 39.731 71.896 1.00 40.82 O -ATOM 6876 CB ALA B 350 33.081 40.473 69.554 1.00 36.87 C -ATOM 0 H ALA B 350 35.081 40.917 70.895 1.00 35.89 H new -ATOM 0 HA ALA B 350 32.434 41.764 71.171 1.00 37.07 H new -ATOM 0 HB1 ALA B 350 32.065 40.287 69.175 1.00 36.87 H new -ATOM 0 HB2 ALA B 350 33.535 41.303 68.992 1.00 36.87 H new -ATOM 0 HB3 ALA B 350 33.691 39.567 69.426 1.00 36.87 H new -ATOM 6877 N LYS B 351 33.097 38.804 72.307 1.00 39.76 N -ATOM 6878 CA LYS B 351 32.525 37.691 73.052 1.00 41.49 C -ATOM 6879 C LYS B 351 32.106 38.201 74.441 1.00 40.96 C -ATOM 6880 O LYS B 351 31.070 37.812 74.975 1.00 39.18 O -ATOM 6881 CB LYS B 351 33.560 36.557 73.157 1.00 43.37 C -ATOM 6882 CG LYS B 351 33.016 35.248 73.698 1.00 46.02 C -ATOM 6883 CD LYS B 351 32.012 34.623 72.739 1.00 49.69 C -ATOM 0 H LYS B 351 34.094 38.788 72.226 1.00 39.76 H new -ATOM 0 HA LYS B 351 31.639 37.290 72.538 1.00 41.49 H new -ATOM 0 HB2 LYS B 351 33.987 36.376 72.160 1.00 43.37 H new -ATOM 0 HB3 LYS B 351 34.384 36.891 73.804 1.00 43.37 H new -ATOM 0 HG2 LYS B 351 33.846 34.547 73.870 1.00 46.02 H new -ATOM 0 HG3 LYS B 351 32.535 35.423 74.672 1.00 46.02 H new -ATOM 6884 N THR B 352 32.911 39.089 75.010 1.00 41.90 N -ATOM 6885 CA THR B 352 32.603 39.664 76.319 1.00 44.90 C -ATOM 6886 C THR B 352 31.328 40.520 76.233 1.00 47.23 C -ATOM 6887 O THR B 352 30.482 40.496 77.137 1.00 46.46 O -ATOM 6888 CB THR B 352 33.737 40.565 76.807 1.00 44.04 C -ATOM 6889 OG1 THR B 352 34.951 39.811 76.864 1.00 45.41 O -ATOM 6890 CG2 THR B 352 33.416 41.114 78.179 1.00 44.16 C -ATOM 0 H THR B 352 33.761 39.420 74.600 1.00 41.90 H new -ATOM 0 HA THR B 352 32.466 38.828 77.020 1.00 44.90 H new -ATOM 0 HB THR B 352 33.855 41.405 76.107 1.00 44.04 H new -ATOM 0 HG1 THR B 352 35.231 39.559 75.938 1.00 45.41 H new -ATOM 0 HG21 THR B 352 34.239 41.760 78.518 1.00 44.16 H new -ATOM 0 HG22 THR B 352 32.486 41.700 78.132 1.00 44.16 H new -ATOM 0 HG23 THR B 352 33.288 40.282 78.887 1.00 44.16 H new -ATOM 6891 N TYR B 353 31.203 41.270 75.138 1.00 48.08 N -ATOM 6892 CA TYR B 353 30.054 42.135 74.925 1.00 48.73 C -ATOM 6893 C TYR B 353 28.797 41.273 74.844 1.00 49.91 C -ATOM 6894 O TYR B 353 27.806 41.524 75.535 1.00 51.77 O -ATOM 6895 CB TYR B 353 30.247 42.940 73.635 1.00 49.17 C -ATOM 6896 CG TYR B 353 29.144 43.932 73.367 1.00 47.72 C -ATOM 6897 CD1 TYR B 353 28.892 44.974 74.254 1.00 49.05 C -ATOM 6898 CD2 TYR B 353 28.331 43.811 72.242 1.00 47.91 C -ATOM 6899 CE1 TYR B 353 27.855 45.871 74.036 1.00 50.73 C -ATOM 6900 CE2 TYR B 353 27.289 44.704 72.011 1.00 50.35 C -ATOM 6901 CZ TYR B 353 27.055 45.728 72.913 1.00 50.22 C -ATOM 6902 OH TYR B 353 26.005 46.585 72.710 1.00 50.92 O -ATOM 0 H TYR B 353 31.876 41.292 74.399 1.00 48.08 H new -ATOM 0 HA TYR B 353 29.951 42.843 75.760 1.00 48.73 H new -ATOM 0 HB2 TYR B 353 31.205 43.477 73.689 1.00 49.17 H new -ATOM 0 HB3 TYR B 353 30.316 42.244 72.786 1.00 49.17 H new -ATOM 0 HD1 TYR B 353 29.527 45.089 75.145 1.00 49.05 H new -ATOM 0 HD2 TYR B 353 28.516 42.997 71.525 1.00 47.91 H new -ATOM 0 HE1 TYR B 353 27.670 46.688 74.748 1.00 50.73 H new -ATOM 0 HE2 TYR B 353 26.656 44.597 71.118 1.00 50.35 H new -ATOM 0 HH TYR B 353 26.143 47.415 73.250 1.00 50.92 H new -ATOM 6903 N GLU B 354 28.840 40.246 74.010 1.00 48.85 N -ATOM 6904 CA GLU B 354 27.704 39.351 73.870 1.00 50.00 C -ATOM 6905 C GLU B 354 27.297 38.705 75.209 1.00 50.97 C -ATOM 6906 O GLU B 354 26.115 38.599 75.534 1.00 50.83 O -ATOM 6907 CB GLU B 354 28.039 38.269 72.844 1.00 49.01 C -ATOM 6908 CG GLU B 354 27.076 37.093 72.800 1.00 48.43 C -ATOM 6909 CD GLU B 354 27.590 35.987 71.896 1.00 47.83 C -ATOM 6910 OE1 GLU B 354 28.787 36.009 71.557 1.00 45.11 O -ATOM 6911 OE2 GLU B 354 26.810 35.088 71.526 1.00 51.68 O -ATOM 0 H GLU B 354 29.627 40.018 73.436 1.00 48.85 H new -ATOM 0 HA GLU B 354 26.845 39.947 73.528 1.00 50.00 H new -ATOM 0 HB2 GLU B 354 28.073 38.731 71.846 1.00 49.01 H new -ATOM 0 HB3 GLU B 354 29.049 37.887 73.056 1.00 49.01 H new -ATOM 0 HG2 GLU B 354 26.929 36.699 73.817 1.00 48.43 H new -ATOM 0 HG3 GLU B 354 26.094 37.435 72.442 1.00 48.43 H new -ATOM 6912 N THR B 355 28.281 38.274 75.988 1.00 52.15 N -ATOM 6913 CA THR B 355 27.999 37.637 77.270 1.00 50.42 C -ATOM 6914 C THR B 355 27.289 38.618 78.185 1.00 50.90 C -ATOM 6915 O THR B 355 26.315 38.273 78.850 1.00 50.70 O -ATOM 6916 CB THR B 355 29.297 37.153 77.956 1.00 49.24 C -ATOM 6917 OG1 THR B 355 29.971 36.230 77.094 1.00 46.47 O -ATOM 6918 CG2 THR B 355 28.977 36.444 79.274 1.00 47.59 C -ATOM 0 H THR B 355 29.252 38.351 75.763 1.00 52.15 H new -ATOM 0 HA THR B 355 27.358 36.764 77.079 1.00 50.42 H new -ATOM 0 HB THR B 355 29.933 38.027 78.159 1.00 49.24 H new -ATOM 0 HG1 THR B 355 30.392 36.728 76.336 1.00 46.47 H new -ATOM 0 HG21 THR B 355 29.912 36.108 79.746 1.00 47.59 H new -ATOM 0 HG22 THR B 355 28.456 37.140 79.948 1.00 47.59 H new -ATOM 0 HG23 THR B 355 28.333 35.574 79.076 1.00 47.59 H new -ATOM 6919 N THR B 356 27.781 39.848 78.219 1.00 50.89 N -ATOM 6920 CA THR B 356 27.165 40.848 79.058 1.00 50.58 C -ATOM 6921 C THR B 356 25.721 41.123 78.633 1.00 52.10 C -ATOM 6922 O THR B 356 24.853 41.278 79.478 1.00 52.29 O -ATOM 6923 CB THR B 356 27.953 42.143 79.024 1.00 50.74 C -ATOM 6924 OG1 THR B 356 29.285 41.895 79.481 1.00 49.44 O -ATOM 6925 CG2 THR B 356 27.303 43.182 79.943 1.00 51.18 C -ATOM 0 H THR B 356 28.573 40.161 77.695 1.00 50.89 H new -ATOM 0 HA THR B 356 27.162 40.451 80.084 1.00 50.58 H new -ATOM 0 HB THR B 356 27.967 42.525 77.993 1.00 50.74 H new -ATOM 0 HG1 THR B 356 29.804 41.432 78.762 1.00 49.44 H new -ATOM 0 HG21 THR B 356 27.883 44.116 79.910 1.00 51.18 H new -ATOM 0 HG22 THR B 356 26.274 43.378 79.606 1.00 51.18 H new -ATOM 0 HG23 THR B 356 27.284 42.799 80.974 1.00 51.18 H new -ATOM 6926 N LEU B 357 25.458 41.173 77.332 1.00 53.36 N -ATOM 6927 CA LEU B 357 24.103 41.436 76.863 1.00 55.26 C -ATOM 6928 C LEU B 357 23.169 40.312 77.254 1.00 57.05 C -ATOM 6929 O LEU B 357 22.024 40.546 77.624 1.00 57.76 O -ATOM 6930 CB LEU B 357 24.062 41.602 75.341 1.00 53.93 C -ATOM 6931 CG LEU B 357 24.776 42.814 74.747 1.00 53.65 C -ATOM 6932 CD1 LEU B 357 24.459 42.924 73.267 1.00 52.23 C -ATOM 6933 CD2 LEU B 357 24.328 44.057 75.477 1.00 54.11 C -ATOM 0 H LEU B 357 26.137 41.040 76.610 1.00 53.36 H new -ATOM 0 HA LEU B 357 23.775 42.372 77.338 1.00 55.26 H new -ATOM 0 HB2 LEU B 357 24.494 40.697 74.889 1.00 53.93 H new -ATOM 0 HB3 LEU B 357 23.007 41.644 75.032 1.00 53.93 H new -ATOM 0 HG LEU B 357 25.864 42.700 74.862 1.00 53.65 H new -ATOM 0 HD11 LEU B 357 24.976 43.798 72.845 1.00 52.23 H new -ATOM 0 HD12 LEU B 357 24.798 42.014 72.750 1.00 52.23 H new -ATOM 0 HD13 LEU B 357 23.374 43.040 73.132 1.00 52.23 H new -ATOM 0 HD21 LEU B 357 24.838 44.935 75.054 1.00 54.11 H new -ATOM 0 HD22 LEU B 357 23.240 44.177 75.365 1.00 54.11 H new -ATOM 0 HD23 LEU B 357 24.578 43.966 76.544 1.00 54.11 H new -ATOM 6934 N GLU B 358 23.673 39.089 77.169 1.00 59.32 N -ATOM 6935 CA GLU B 358 22.896 37.904 77.491 1.00 60.28 C -ATOM 6936 C GLU B 358 22.353 37.949 78.920 1.00 60.69 C -ATOM 6937 O GLU B 358 21.176 37.681 79.158 1.00 61.45 O -ATOM 6938 CB GLU B 358 23.770 36.667 77.304 1.00 61.14 C -ATOM 6939 CG GLU B 358 23.012 35.354 77.246 1.00 63.71 C -ATOM 6940 CD GLU B 358 22.190 35.209 75.979 1.00 64.35 C -ATOM 6941 OE1 GLU B 358 22.492 35.913 74.991 1.00 65.02 O -ATOM 6942 OE2 GLU B 358 21.254 34.378 75.968 1.00 64.27 O -ATOM 0 H GLU B 358 24.611 38.896 76.881 1.00 59.32 H new -ATOM 0 HA GLU B 358 22.031 37.865 76.812 1.00 60.28 H new -ATOM 0 HB2 GLU B 358 24.348 36.781 76.375 1.00 61.14 H new -ATOM 0 HB3 GLU B 358 24.495 36.619 78.130 1.00 61.14 H new -ATOM 0 HG2 GLU B 358 23.726 34.520 77.313 1.00 63.71 H new -ATOM 0 HG3 GLU B 358 22.348 35.280 78.120 1.00 63.71 H new -ATOM 6943 N LYS B 359 23.203 38.296 79.874 1.00 60.42 N -ATOM 6944 CA LYS B 359 22.763 38.346 81.255 1.00 61.64 C -ATOM 6945 C LYS B 359 22.116 39.676 81.611 1.00 62.89 C -ATOM 6946 O LYS B 359 21.230 39.732 82.459 1.00 64.21 O -ATOM 6947 CB LYS B 359 23.936 38.088 82.196 1.00 60.44 C -ATOM 6948 CG LYS B 359 24.960 39.193 82.232 1.00 59.30 C -ATOM 6949 CD LYS B 359 26.043 38.892 83.255 1.00 60.61 C -ATOM 0 H LYS B 359 24.162 38.537 79.724 1.00 60.42 H new -ATOM 0 HA LYS B 359 22.004 37.559 81.374 1.00 61.64 H new -ATOM 0 HB2 LYS B 359 23.547 37.932 83.213 1.00 60.44 H new -ATOM 0 HB3 LYS B 359 24.433 37.154 81.895 1.00 60.44 H new -ATOM 0 HG2 LYS B 359 25.412 39.313 81.236 1.00 59.30 H new -ATOM 0 HG3 LYS B 359 24.470 40.146 82.480 1.00 59.30 H new -ATOM 6950 N CYS B 360 22.558 40.749 80.969 1.00 63.81 N -ATOM 6951 CA CYS B 360 22.009 42.068 81.249 1.00 64.46 C -ATOM 6952 C CYS B 360 20.610 42.308 80.714 1.00 65.35 C -ATOM 6953 O CYS B 360 19.809 42.976 81.363 1.00 65.65 O -ATOM 6954 CB CYS B 360 22.918 43.148 80.698 1.00 64.27 C -ATOM 6955 SG CYS B 360 24.288 43.607 81.785 1.00 64.38 S -ATOM 0 H CYS B 360 23.274 40.733 80.271 1.00 63.81 H new -ATOM 0 HA CYS B 360 21.943 42.110 82.346 1.00 64.46 H new -ATOM 0 HB2 CYS B 360 23.329 42.807 79.736 1.00 64.27 H new -ATOM 0 HB3 CYS B 360 22.316 44.045 80.491 1.00 64.27 H new -ATOM 6956 N CYS B 361 20.312 41.778 79.532 1.00 66.31 N -ATOM 6957 CA CYS B 361 18.999 41.984 78.942 1.00 68.15 C -ATOM 6958 C CYS B 361 17.907 41.207 79.649 1.00 70.82 C -ATOM 6959 O CYS B 361 16.733 41.564 79.570 1.00 71.70 O -ATOM 6960 CB CYS B 361 19.017 41.626 77.456 1.00 65.97 C -ATOM 6961 SG CYS B 361 20.034 42.763 76.464 1.00 63.03 S -ATOM 0 H CYS B 361 20.939 41.223 78.985 1.00 66.31 H new -ATOM 0 HA CYS B 361 18.766 43.052 79.062 1.00 68.15 H new -ATOM 0 HB2 CYS B 361 19.399 40.601 77.336 1.00 65.97 H new -ATOM 0 HB3 CYS B 361 17.987 41.633 77.070 1.00 65.97 H new -ATOM 6962 N ALA B 362 18.294 40.147 80.347 1.00 73.76 N -ATOM 6963 CA ALA B 362 17.331 39.329 81.073 1.00 76.86 C -ATOM 6964 C ALA B 362 17.038 39.968 82.428 1.00 78.86 C -ATOM 6965 O ALA B 362 16.050 39.640 83.094 1.00 79.60 O -ATOM 6966 CB ALA B 362 17.889 37.926 81.263 1.00 77.26 C -ATOM 0 H ALA B 362 19.243 39.841 80.424 1.00 73.76 H new -ATOM 0 HA ALA B 362 16.396 39.264 80.497 1.00 76.86 H new -ATOM 0 HB1 ALA B 362 17.159 37.312 81.811 1.00 77.26 H new -ATOM 0 HB2 ALA B 362 18.084 37.472 80.280 1.00 77.26 H new -ATOM 0 HB3 ALA B 362 18.827 37.978 81.835 1.00 77.26 H new -ATOM 6967 N ALA B 363 17.912 40.889 82.821 1.00 80.74 N -ATOM 6968 CA ALA B 363 17.796 41.584 84.094 1.00 82.34 C -ATOM 6969 C ALA B 363 16.655 42.582 84.100 1.00 83.34 C -ATOM 6970 O ALA B 363 15.926 42.729 83.116 1.00 83.29 O -ATOM 6971 CB ALA B 363 19.107 42.295 84.420 1.00 82.77 C -ATOM 0 H ALA B 363 18.703 41.167 82.276 1.00 80.74 H new -ATOM 0 HA ALA B 363 17.579 40.828 84.863 1.00 82.34 H new -ATOM 0 HB1 ALA B 363 19.012 42.818 85.383 1.00 82.77 H new -ATOM 0 HB2 ALA B 363 19.920 41.556 84.483 1.00 82.77 H new -ATOM 0 HB3 ALA B 363 19.336 43.024 83.629 1.00 82.77 H new -ATOM 6972 N ALA B 364 16.511 43.269 85.227 1.00 84.33 N -ATOM 6973 CA ALA B 364 15.462 44.261 85.396 1.00 85.49 C -ATOM 6974 C ALA B 364 15.782 45.480 84.542 1.00 86.04 C -ATOM 6975 O ALA B 364 15.199 45.672 83.476 1.00 86.03 O -ATOM 6976 CB ALA B 364 15.357 44.659 86.869 1.00 85.79 C -ATOM 0 H ALA B 364 17.102 43.156 86.026 1.00 84.33 H new -ATOM 0 HA ALA B 364 14.498 43.838 85.077 1.00 85.49 H new -ATOM 0 HB1 ALA B 364 14.562 45.409 86.991 1.00 85.79 H new -ATOM 0 HB2 ALA B 364 15.118 43.771 87.473 1.00 85.79 H new -ATOM 0 HB3 ALA B 364 16.315 45.083 87.204 1.00 85.79 H new -ATOM 6977 N ASP B 365 16.710 46.301 85.024 1.00 86.08 N -ATOM 6978 CA ASP B 365 17.125 47.496 84.308 1.00 85.74 C -ATOM 6979 C ASP B 365 18.382 47.190 83.500 1.00 85.38 C -ATOM 6980 O ASP B 365 19.494 47.187 84.040 1.00 85.24 O -ATOM 6981 CB ASP B 365 17.412 48.634 85.293 1.00 85.41 C -ATOM 0 H ASP B 365 17.180 46.159 85.895 1.00 86.08 H new -ATOM 0 HA ASP B 365 16.315 47.808 83.632 1.00 85.74 H new -ATOM 6982 N PRO B 366 18.218 46.909 82.196 1.00 84.43 N -ATOM 6983 CA PRO B 366 19.350 46.604 81.320 1.00 83.95 C -ATOM 6984 C PRO B 366 20.373 47.738 81.229 1.00 83.78 C -ATOM 6985 O PRO B 366 21.559 47.530 81.499 1.00 84.20 O -ATOM 6986 CB PRO B 366 18.675 46.321 79.979 1.00 83.82 C -ATOM 6987 CG PRO B 366 17.387 45.699 80.391 1.00 83.29 C -ATOM 6988 CD PRO B 366 16.948 46.619 81.508 1.00 83.82 C -ATOM 0 HA PRO B 366 19.952 45.762 81.693 1.00 83.95 H new -ATOM 0 HB2 PRO B 366 18.518 47.241 79.398 1.00 83.82 H new -ATOM 0 HB3 PRO B 366 19.275 45.644 79.353 1.00 83.82 H new -ATOM 0 HG2 PRO B 366 16.659 45.672 79.567 1.00 83.29 H new -ATOM 0 HG3 PRO B 366 17.520 44.663 80.737 1.00 83.29 H new -ATOM 0 HD2 PRO B 366 16.472 47.533 81.123 1.00 83.82 H new -ATOM 0 HD3 PRO B 366 16.221 46.135 82.176 1.00 83.82 H new -ATOM 6989 N HIS B 367 19.913 48.933 80.857 1.00 82.54 N -ATOM 6990 CA HIS B 367 20.797 50.090 80.718 1.00 82.08 C -ATOM 6991 C HIS B 367 21.767 50.252 81.882 1.00 81.33 C -ATOM 6992 O HIS B 367 22.905 50.659 81.683 1.00 81.59 O -ATOM 6993 CB HIS B 367 19.983 51.376 80.556 1.00 81.77 C -ATOM 0 H HIS B 367 18.953 49.121 80.651 1.00 82.54 H new -ATOM 0 HA HIS B 367 21.396 49.903 79.815 1.00 82.08 H new -ATOM 6994 N GLU B 368 21.317 49.942 83.094 1.00 81.01 N -ATOM 6995 CA GLU B 368 22.180 50.052 84.270 1.00 80.63 C -ATOM 6996 C GLU B 368 23.191 48.909 84.283 1.00 78.53 C -ATOM 6997 O GLU B 368 24.379 49.128 84.507 1.00 79.29 O -ATOM 6998 CB GLU B 368 21.358 50.008 85.569 1.00 82.72 C -ATOM 6999 CG GLU B 368 20.798 51.352 86.056 1.00 86.28 C -ATOM 7000 CD GLU B 368 19.714 51.923 85.149 1.00 88.59 C -ATOM 7001 OE1 GLU B 368 20.040 52.750 84.266 1.00 88.96 O -ATOM 7002 OE2 GLU B 368 18.534 51.535 85.319 1.00 89.23 O -ATOM 0 H GLU B 368 20.389 49.622 83.285 1.00 81.01 H new -ATOM 0 HA GLU B 368 22.703 51.018 84.214 1.00 80.63 H new -ATOM 0 HB2 GLU B 368 20.517 49.314 85.424 1.00 82.72 H new -ATOM 0 HB3 GLU B 368 21.989 49.586 86.365 1.00 82.72 H new -ATOM 0 HG2 GLU B 368 20.388 51.224 87.069 1.00 86.28 H new -ATOM 0 HG3 GLU B 368 21.621 52.077 86.132 1.00 86.28 H new -ATOM 7003 N CYS B 369 22.705 47.695 84.038 1.00 75.49 N -ATOM 7004 CA CYS B 369 23.533 46.490 84.019 1.00 72.42 C -ATOM 7005 C CYS B 369 24.685 46.557 83.018 1.00 71.56 C -ATOM 7006 O CYS B 369 25.846 46.487 83.411 1.00 71.51 O -ATOM 7007 CB CYS B 369 22.652 45.281 83.712 1.00 71.04 C -ATOM 7008 SG CYS B 369 23.449 43.639 83.633 1.00 71.00 S -ATOM 0 H CYS B 369 21.738 47.521 83.849 1.00 75.49 H new -ATOM 0 HA CYS B 369 23.992 46.400 85.014 1.00 72.42 H new -ATOM 0 HB2 CYS B 369 21.862 45.236 84.477 1.00 71.04 H new -ATOM 0 HB3 CYS B 369 22.156 45.462 82.747 1.00 71.04 H new -ATOM 7009 N TYR B 370 24.372 46.694 81.731 1.00 69.96 N -ATOM 7010 CA TYR B 370 25.411 46.751 80.708 1.00 68.78 C -ATOM 7011 C TYR B 370 26.009 48.140 80.531 1.00 68.87 C -ATOM 7012 O TYR B 370 26.728 48.399 79.568 1.00 69.23 O -ATOM 7013 CB TYR B 370 24.866 46.245 79.365 1.00 67.73 C -ATOM 7014 CG TYR B 370 23.834 47.131 78.699 1.00 66.77 C -ATOM 7015 CD1 TYR B 370 24.150 48.429 78.299 1.00 66.30 C -ATOM 7016 CD2 TYR B 370 22.547 46.663 78.447 1.00 66.55 C -ATOM 7017 CE1 TYR B 370 23.215 49.237 77.668 1.00 66.06 C -ATOM 7018 CE2 TYR B 370 21.599 47.463 77.813 1.00 65.95 C -ATOM 7019 CZ TYR B 370 21.940 48.750 77.426 1.00 66.67 C -ATOM 7020 OH TYR B 370 21.010 49.550 76.787 1.00 66.61 O -ATOM 0 H TYR B 370 23.437 46.765 81.383 1.00 69.96 H new -ATOM 0 HA TYR B 370 26.223 46.096 81.057 1.00 68.78 H new -ATOM 0 HB2 TYR B 370 25.711 46.115 78.673 1.00 67.73 H new -ATOM 0 HB3 TYR B 370 24.422 45.251 79.522 1.00 67.73 H new -ATOM 0 HD1 TYR B 370 25.161 48.820 78.487 1.00 66.30 H new -ATOM 0 HD2 TYR B 370 22.274 45.643 78.754 1.00 66.55 H new -ATOM 0 HE1 TYR B 370 23.484 50.259 77.361 1.00 66.06 H new -ATOM 0 HE2 TYR B 370 20.587 47.076 77.621 1.00 65.95 H new -ATOM 0 HH TYR B 370 21.477 50.315 76.343 1.00 66.61 H new -ATOM 7021 N ALA B 371 25.719 49.031 81.471 1.00 68.94 N -ATOM 7022 CA ALA B 371 26.208 50.406 81.408 1.00 68.50 C -ATOM 7023 C ALA B 371 27.721 50.541 81.300 1.00 68.37 C -ATOM 7024 O ALA B 371 28.211 51.340 80.502 1.00 69.45 O -ATOM 7025 CB ALA B 371 25.704 51.198 82.624 1.00 67.66 C -ATOM 0 H ALA B 371 25.157 48.831 82.273 1.00 68.94 H new -ATOM 0 HA ALA B 371 25.803 50.819 80.472 1.00 68.50 H new -ATOM 0 HB1 ALA B 371 26.076 52.232 82.569 1.00 67.66 H new -ATOM 0 HB2 ALA B 371 24.604 51.205 82.628 1.00 67.66 H new -ATOM 0 HB3 ALA B 371 26.070 50.726 83.547 1.00 67.66 H new -ATOM 7026 N LYS B 372 28.461 49.768 82.091 1.00 67.75 N -ATOM 7027 CA LYS B 372 29.921 49.853 82.075 1.00 67.93 C -ATOM 7028 C LYS B 372 30.657 48.683 81.402 1.00 67.08 C -ATOM 7029 O LYS B 372 31.762 48.314 81.818 1.00 65.89 O -ATOM 7030 CB LYS B 372 30.436 50.020 83.508 1.00 69.31 C -ATOM 7031 CG LYS B 372 29.911 51.248 84.226 1.00 69.16 C -ATOM 7032 CD LYS B 372 30.525 51.372 85.614 1.00 70.45 C -ATOM 0 H LYS B 372 28.088 49.097 82.731 1.00 67.75 H new -ATOM 0 HA LYS B 372 30.147 50.728 81.448 1.00 67.93 H new -ATOM 0 HB2 LYS B 372 30.163 49.127 84.089 1.00 69.31 H new -ATOM 0 HB3 LYS B 372 31.535 50.066 83.486 1.00 69.31 H new -ATOM 0 HG2 LYS B 372 30.141 52.148 83.637 1.00 69.16 H new -ATOM 0 HG3 LYS B 372 28.816 51.189 84.309 1.00 69.16 H new -ATOM 7033 N VAL B 373 30.058 48.120 80.355 1.00 65.77 N -ATOM 7034 CA VAL B 373 30.652 46.992 79.644 1.00 64.94 C -ATOM 7035 C VAL B 373 32.050 47.304 79.095 1.00 65.71 C -ATOM 7036 O VAL B 373 32.862 46.402 78.884 1.00 65.57 O -ATOM 7037 CB VAL B 373 29.735 46.536 78.488 1.00 63.96 C -ATOM 7038 CG1 VAL B 373 29.751 47.556 77.371 1.00 62.69 C -ATOM 7039 CG2 VAL B 373 30.169 45.177 77.988 1.00 64.75 C -ATOM 0 H VAL B 373 29.178 48.422 79.988 1.00 65.77 H new -ATOM 0 HA VAL B 373 30.758 46.182 80.381 1.00 64.94 H new -ATOM 0 HB VAL B 373 28.703 46.454 78.859 1.00 63.96 H new -ATOM 0 HG11 VAL B 373 29.094 47.218 76.556 1.00 62.69 H new -ATOM 0 HG12 VAL B 373 29.393 48.524 77.752 1.00 62.69 H new -ATOM 0 HG13 VAL B 373 30.777 47.669 76.992 1.00 62.69 H new -ATOM 0 HG21 VAL B 373 29.511 44.861 77.165 1.00 64.75 H new -ATOM 0 HG22 VAL B 373 31.206 45.233 77.626 1.00 64.75 H new -ATOM 0 HG23 VAL B 373 30.107 44.447 78.808 1.00 64.75 H new -ATOM 7040 N PHE B 374 32.336 48.582 78.873 1.00 65.69 N -ATOM 7041 CA PHE B 374 33.636 48.981 78.355 1.00 65.76 C -ATOM 7042 C PHE B 374 34.721 48.913 79.415 1.00 66.18 C -ATOM 7043 O PHE B 374 35.900 48.781 79.096 1.00 67.36 O -ATOM 7044 CB PHE B 374 33.564 50.391 77.763 1.00 64.38 C -ATOM 7045 CG PHE B 374 33.050 50.426 76.349 1.00 63.79 C -ATOM 7046 CD1 PHE B 374 32.094 49.514 75.920 1.00 63.41 C -ATOM 7047 CD2 PHE B 374 33.502 51.386 75.456 1.00 63.86 C -ATOM 7048 CE1 PHE B 374 31.593 49.557 74.623 1.00 64.14 C -ATOM 7049 CE2 PHE B 374 33.008 51.437 74.157 1.00 64.42 C -ATOM 7050 CZ PHE B 374 32.050 50.519 73.740 1.00 64.07 C -ATOM 0 H PHE B 374 31.703 49.338 79.039 1.00 65.69 H new -ATOM 0 HA PHE B 374 33.904 48.266 77.563 1.00 65.76 H new -ATOM 0 HB2 PHE B 374 32.913 51.012 78.396 1.00 64.38 H new -ATOM 0 HB3 PHE B 374 34.567 50.843 77.791 1.00 64.38 H new -ATOM 0 HD1 PHE B 374 31.727 48.746 76.617 1.00 63.41 H new -ATOM 0 HD2 PHE B 374 34.260 52.115 75.779 1.00 63.86 H new -ATOM 0 HE1 PHE B 374 30.835 48.828 74.300 1.00 64.14 H new -ATOM 0 HE2 PHE B 374 33.375 52.204 73.459 1.00 64.42 H new -ATOM 0 HZ PHE B 374 31.658 50.558 72.713 1.00 64.07 H new -ATOM 7051 N ASP B 375 34.330 49.004 80.678 1.00 67.08 N -ATOM 7052 CA ASP B 375 35.304 48.928 81.759 1.00 68.43 C -ATOM 7053 C ASP B 375 35.860 47.506 81.814 1.00 68.35 C -ATOM 7054 O ASP B 375 36.972 47.277 82.296 1.00 69.05 O -ATOM 7055 CB ASP B 375 34.653 49.297 83.099 1.00 69.99 C -ATOM 7056 CG ASP B 375 34.467 50.800 83.267 1.00 72.32 C -ATOM 7057 OD1 ASP B 375 33.766 51.425 82.434 1.00 72.30 O -ATOM 7058 OD2 ASP B 375 35.027 51.358 84.237 1.00 72.72 O -ATOM 0 H ASP B 375 33.382 49.126 80.971 1.00 67.08 H new -ATOM 0 HA ASP B 375 36.119 49.642 81.572 1.00 68.43 H new -ATOM 0 HB2 ASP B 375 33.675 48.800 83.176 1.00 69.99 H new -ATOM 0 HB3 ASP B 375 35.275 48.914 83.922 1.00 69.99 H new -ATOM 7059 N GLU B 376 35.077 46.556 81.312 1.00 66.75 N -ATOM 7060 CA GLU B 376 35.486 45.163 81.290 1.00 65.96 C -ATOM 7061 C GLU B 376 36.460 44.910 80.142 1.00 63.98 C -ATOM 7062 O GLU B 376 37.170 43.905 80.127 1.00 62.87 O -ATOM 7063 CB GLU B 376 34.264 44.257 81.143 1.00 68.62 C -ATOM 7064 CG GLU B 376 33.789 43.641 82.451 1.00 71.63 C -ATOM 7065 CD GLU B 376 32.375 43.108 82.353 1.00 73.91 C -ATOM 7066 OE1 GLU B 376 32.109 42.258 81.479 1.00 74.85 O -ATOM 7067 OE2 GLU B 376 31.523 43.545 83.152 1.00 76.98 O -ATOM 0 H GLU B 376 34.172 46.727 80.923 1.00 66.75 H new -ATOM 0 HA GLU B 376 35.991 44.934 82.240 1.00 65.96 H new -ATOM 0 HB2 GLU B 376 33.440 44.838 80.703 1.00 68.62 H new -ATOM 0 HB3 GLU B 376 34.502 43.450 80.435 1.00 68.62 H new -ATOM 0 HG2 GLU B 376 34.468 42.824 82.737 1.00 71.63 H new -ATOM 0 HG3 GLU B 376 33.840 44.396 83.249 1.00 71.63 H new -ATOM 7068 N PHE B 377 36.495 45.830 79.183 1.00 60.97 N -ATOM 7069 CA PHE B 377 37.392 45.685 78.050 1.00 58.30 C -ATOM 7070 C PHE B 377 38.811 46.034 78.461 1.00 57.46 C -ATOM 7071 O PHE B 377 39.766 45.492 77.916 1.00 57.59 O -ATOM 7072 CB PHE B 377 36.944 46.586 76.895 1.00 55.75 C -ATOM 7073 CG PHE B 377 35.756 46.061 76.136 1.00 55.48 C -ATOM 7074 CD1 PHE B 377 35.035 44.964 76.602 1.00 53.78 C -ATOM 7075 CD2 PHE B 377 35.350 46.668 74.955 1.00 56.11 C -ATOM 7076 CE1 PHE B 377 33.934 44.481 75.912 1.00 52.44 C -ATOM 7077 CE2 PHE B 377 34.242 46.186 74.250 1.00 56.47 C -ATOM 7078 CZ PHE B 377 33.534 45.089 74.735 1.00 54.79 C -ATOM 0 H PHE B 377 35.931 46.656 79.170 1.00 60.97 H new -ATOM 0 HA PHE B 377 37.364 44.639 77.712 1.00 58.30 H new -ATOM 0 HB2 PHE B 377 36.701 47.582 77.293 1.00 55.75 H new -ATOM 0 HB3 PHE B 377 37.784 46.715 76.197 1.00 55.75 H new -ATOM 0 HD1 PHE B 377 35.345 44.472 77.535 1.00 53.78 H new -ATOM 0 HD2 PHE B 377 35.905 47.536 74.570 1.00 56.11 H new -ATOM 0 HE1 PHE B 377 33.378 43.615 76.300 1.00 52.44 H new -ATOM 0 HE2 PHE B 377 33.930 46.673 73.314 1.00 56.47 H new -ATOM 0 HZ PHE B 377 32.661 44.708 74.185 1.00 54.79 H new -ATOM 7079 N LYS B 378 38.942 46.925 79.439 1.00 55.76 N -ATOM 7080 CA LYS B 378 40.253 47.370 79.918 1.00 54.36 C -ATOM 7081 C LYS B 378 41.242 46.247 80.263 1.00 51.98 C -ATOM 7082 O LYS B 378 42.411 46.305 79.887 1.00 50.90 O -ATOM 7083 CB LYS B 378 40.081 48.294 81.136 1.00 55.92 C -ATOM 0 H LYS B 378 38.169 47.349 79.910 1.00 55.76 H new -ATOM 0 HA LYS B 378 40.700 47.906 79.068 1.00 54.36 H new -ATOM 7084 N PRO B 379 40.789 45.219 80.989 1.00 50.67 N -ATOM 7085 CA PRO B 379 41.714 44.134 81.337 1.00 50.35 C -ATOM 7086 C PRO B 379 42.105 43.260 80.146 1.00 49.59 C -ATOM 7087 O PRO B 379 43.263 42.877 80.008 1.00 49.37 O -ATOM 7088 CB PRO B 379 40.947 43.341 82.402 1.00 49.81 C -ATOM 7089 CG PRO B 379 39.990 44.347 82.975 1.00 50.26 C -ATOM 7090 CD PRO B 379 39.531 45.094 81.746 1.00 50.74 C -ATOM 0 HA PRO B 379 42.680 44.521 81.693 1.00 50.35 H new -ATOM 0 HB2 PRO B 379 40.417 42.483 81.963 1.00 49.81 H new -ATOM 0 HB3 PRO B 379 41.623 42.941 83.173 1.00 49.81 H new -ATOM 0 HG2 PRO B 379 39.152 43.864 83.498 1.00 50.26 H new -ATOM 0 HG3 PRO B 379 40.481 45.013 83.700 1.00 50.26 H new -ATOM 0 HD2 PRO B 379 38.765 44.538 81.186 1.00 50.74 H new -ATOM 0 HD3 PRO B 379 39.099 46.074 81.995 1.00 50.74 H new -ATOM 7091 N LEU B 380 41.138 42.944 79.291 1.00 48.48 N -ATOM 7092 CA LEU B 380 41.405 42.106 78.126 1.00 46.63 C -ATOM 7093 C LEU B 380 42.441 42.731 77.200 1.00 46.09 C -ATOM 7094 O LEU B 380 43.245 42.025 76.600 1.00 45.94 O -ATOM 7095 CB LEU B 380 40.107 41.849 77.364 1.00 44.94 C -ATOM 7096 CG LEU B 380 39.054 41.140 78.212 1.00 46.26 C -ATOM 7097 CD1 LEU B 380 37.719 41.017 77.478 1.00 43.99 C -ATOM 7098 CD2 LEU B 380 39.597 39.775 78.568 1.00 48.59 C -ATOM 0 H LEU B 380 40.189 43.246 79.379 1.00 48.48 H new -ATOM 0 HA LEU B 380 41.818 41.152 78.487 1.00 46.63 H new -ATOM 0 HB2 LEU B 380 39.700 42.807 77.008 1.00 44.94 H new -ATOM 0 HB3 LEU B 380 40.324 41.241 76.473 1.00 44.94 H new -ATOM 0 HG LEU B 380 38.855 41.729 79.120 1.00 46.26 H new -ATOM 0 HD11 LEU B 380 36.992 40.502 78.123 1.00 43.99 H new -ATOM 0 HD12 LEU B 380 37.343 42.020 77.230 1.00 43.99 H new -ATOM 0 HD13 LEU B 380 37.861 40.440 76.552 1.00 43.99 H new -ATOM 0 HD21 LEU B 380 38.860 39.235 79.181 1.00 48.59 H new -ATOM 0 HD22 LEU B 380 39.794 39.206 77.647 1.00 48.59 H new -ATOM 0 HD23 LEU B 380 40.533 39.889 79.135 1.00 48.59 H new -ATOM 7099 N VAL B 381 42.416 44.055 77.097 1.00 45.32 N -ATOM 7100 CA VAL B 381 43.339 44.798 76.243 1.00 45.30 C -ATOM 7101 C VAL B 381 44.749 44.920 76.829 1.00 46.87 C -ATOM 7102 O VAL B 381 45.740 44.837 76.107 1.00 45.90 O -ATOM 7103 CB VAL B 381 42.802 46.235 75.963 1.00 43.12 C -ATOM 7104 CG1 VAL B 381 43.832 47.045 75.193 1.00 42.25 C -ATOM 7105 CG2 VAL B 381 41.519 46.164 75.167 1.00 40.61 C -ATOM 0 H VAL B 381 41.768 44.633 77.593 1.00 45.32 H new -ATOM 0 HA VAL B 381 43.405 44.216 75.312 1.00 45.30 H new -ATOM 0 HB VAL B 381 42.606 46.727 76.927 1.00 43.12 H new -ATOM 0 HG11 VAL B 381 43.438 48.055 75.004 1.00 42.25 H new -ATOM 0 HG12 VAL B 381 44.758 47.117 75.783 1.00 42.25 H new -ATOM 0 HG13 VAL B 381 44.046 46.550 74.234 1.00 42.25 H new -ATOM 0 HG21 VAL B 381 41.149 47.182 74.975 1.00 40.61 H new -ATOM 0 HG22 VAL B 381 41.709 45.657 74.210 1.00 40.61 H new -ATOM 0 HG23 VAL B 381 40.764 45.601 75.736 1.00 40.61 H new -ATOM 7106 N GLU B 382 44.840 45.122 78.136 1.00 48.42 N -ATOM 7107 CA GLU B 382 46.141 45.278 78.754 1.00 50.46 C -ATOM 7108 C GLU B 382 46.981 44.015 78.893 1.00 50.43 C -ATOM 7109 O GLU B 382 48.211 44.081 78.852 1.00 50.28 O -ATOM 7110 CB GLU B 382 45.999 45.976 80.109 1.00 51.73 C -ATOM 7111 CG GLU B 382 45.842 47.487 79.964 1.00 58.47 C -ATOM 7112 CD GLU B 382 45.875 48.217 81.292 1.00 61.01 C -ATOM 7113 OE1 GLU B 382 46.809 47.975 82.090 1.00 62.53 O -ATOM 7114 OE2 GLU B 382 44.970 49.045 81.533 1.00 64.89 O -ATOM 0 H GLU B 382 44.061 45.179 78.761 1.00 48.42 H new -ATOM 0 HA GLU B 382 46.708 45.899 78.044 1.00 50.46 H new -ATOM 0 HB2 GLU B 382 45.127 45.568 80.641 1.00 51.73 H new -ATOM 0 HB3 GLU B 382 46.883 45.758 80.726 1.00 51.73 H new -ATOM 0 HG2 GLU B 382 46.646 47.873 79.320 1.00 58.47 H new -ATOM 0 HG3 GLU B 382 44.891 47.704 79.456 1.00 58.47 H new -ATOM 7115 N GLU B 383 46.328 42.870 79.055 1.00 49.43 N -ATOM 7116 CA GLU B 383 47.049 41.608 79.194 1.00 50.31 C -ATOM 7117 C GLU B 383 47.956 41.330 77.974 1.00 50.15 C -ATOM 7118 O GLU B 383 49.143 41.058 78.127 1.00 47.84 O -ATOM 7119 CB GLU B 383 46.055 40.473 79.445 1.00 50.45 C -ATOM 7120 CG GLU B 383 46.676 39.133 79.815 1.00 51.25 C -ATOM 7121 CD GLU B 383 47.048 38.315 78.590 1.00 51.86 C -ATOM 7122 OE1 GLU B 383 46.184 38.191 77.697 1.00 48.60 O -ATOM 7123 OE2 GLU B 383 48.187 37.792 78.528 1.00 53.07 O -ATOM 0 H GLU B 383 45.332 42.789 79.092 1.00 49.43 H new -ATOM 0 HA GLU B 383 47.720 41.677 80.063 1.00 50.31 H new -ATOM 0 HB2 GLU B 383 45.373 40.777 80.252 1.00 50.45 H new -ATOM 0 HB3 GLU B 383 45.443 40.337 78.541 1.00 50.45 H new -ATOM 0 HG2 GLU B 383 47.574 39.304 80.427 1.00 51.25 H new -ATOM 0 HG3 GLU B 383 45.969 38.562 80.434 1.00 51.25 H new -ATOM 7124 N PRO B 384 47.418 41.419 76.753 1.00 50.96 N -ATOM 7125 CA PRO B 384 48.209 41.181 75.540 1.00 52.12 C -ATOM 7126 C PRO B 384 49.302 42.226 75.460 1.00 53.07 C -ATOM 7127 O PRO B 384 50.424 41.951 75.034 1.00 51.95 O -ATOM 7128 CB PRO B 384 47.201 41.367 74.402 1.00 52.96 C -ATOM 7129 CG PRO B 384 45.885 41.134 75.050 1.00 55.73 C -ATOM 7130 CD PRO B 384 46.030 41.739 76.418 1.00 53.68 C -ATOM 0 HA PRO B 384 48.691 40.193 75.509 1.00 52.12 H new -ATOM 0 HB2 PRO B 384 47.264 42.376 73.968 1.00 52.96 H new -ATOM 0 HB3 PRO B 384 47.380 40.653 73.584 1.00 52.96 H new -ATOM 0 HG2 PRO B 384 45.070 41.610 74.485 1.00 55.73 H new -ATOM 0 HG3 PRO B 384 45.651 40.061 75.109 1.00 55.73 H new -ATOM 0 HD2 PRO B 384 45.849 42.824 76.408 1.00 53.68 H new -ATOM 0 HD3 PRO B 384 45.322 41.302 77.138 1.00 53.68 H new -ATOM 7131 N GLN B 385 48.973 43.436 75.890 1.00 53.10 N -ATOM 7132 CA GLN B 385 49.924 44.532 75.843 1.00 54.11 C -ATOM 7133 C GLN B 385 51.156 44.393 76.718 1.00 54.61 C -ATOM 7134 O GLN B 385 52.259 44.615 76.246 1.00 54.87 O -ATOM 7135 CB GLN B 385 49.222 45.849 76.155 1.00 56.58 C -ATOM 7136 CG GLN B 385 48.595 46.493 74.931 1.00 62.81 C -ATOM 7137 CD GLN B 385 47.821 47.755 75.262 1.00 65.60 C -ATOM 7138 OE1 GLN B 385 47.814 48.212 76.408 1.00 66.94 O -ATOM 7139 NE2 GLN B 385 47.165 48.326 74.257 1.00 67.90 N -ATOM 0 H GLN B 385 48.078 43.676 76.265 1.00 53.10 H new -ATOM 0 HA GLN B 385 50.308 44.510 74.813 1.00 54.11 H new -ATOM 0 HB2 GLN B 385 48.441 45.672 76.909 1.00 56.58 H new -ATOM 0 HB3 GLN B 385 49.946 46.548 76.599 1.00 56.58 H new -ATOM 0 HG2 GLN B 385 49.385 46.733 74.204 1.00 62.81 H new -ATOM 0 HG3 GLN B 385 47.921 45.771 74.447 1.00 62.81 H new -ATOM 0 HE21 GLN B 385 46.638 49.161 74.414 1.00 67.90 H new -ATOM 0 HE22 GLN B 385 47.199 47.921 73.343 1.00 67.90 H new -ATOM 7140 N ASN B 386 51.013 44.038 77.989 1.00 56.05 N -ATOM 7141 CA ASN B 386 52.230 43.927 78.774 1.00 57.32 C -ATOM 7142 C ASN B 386 52.937 42.606 78.493 1.00 56.83 C -ATOM 7143 O ASN B 386 54.104 42.442 78.818 1.00 57.18 O -ATOM 7144 CB ASN B 386 51.953 44.108 80.264 1.00 59.85 C -ATOM 7145 CG ASN B 386 50.899 43.179 80.771 1.00 64.95 C -ATOM 7146 OD1 ASN B 386 50.832 42.021 80.360 1.00 69.23 O -ATOM 7147 ND2 ASN B 386 50.065 43.669 81.689 1.00 66.29 N -ATOM 0 H ASN B 386 50.153 43.840 78.459 1.00 56.05 H new -ATOM 0 HA ASN B 386 52.904 44.741 78.469 1.00 57.32 H new -ATOM 0 HB2 ASN B 386 52.883 43.944 80.828 1.00 59.85 H new -ATOM 0 HB3 ASN B 386 51.642 45.146 80.451 1.00 59.85 H new -ATOM 0 HD21 ASN B 386 49.347 43.088 82.073 1.00 66.29 H new -ATOM 0 HD22 ASN B 386 50.157 44.617 81.993 1.00 66.29 H new -ATOM 7148 N LEU B 387 52.232 41.667 77.874 1.00 56.82 N -ATOM 7149 CA LEU B 387 52.837 40.387 77.529 1.00 56.34 C -ATOM 7150 C LEU B 387 53.816 40.676 76.397 1.00 56.62 C -ATOM 7151 O LEU B 387 54.999 40.325 76.474 1.00 54.51 O -ATOM 7152 CB LEU B 387 51.772 39.408 77.051 1.00 57.46 C -ATOM 7153 CG LEU B 387 52.275 38.114 76.410 1.00 59.72 C -ATOM 7154 CD1 LEU B 387 52.000 36.942 77.333 1.00 59.48 C -ATOM 7155 CD2 LEU B 387 51.576 37.906 75.058 1.00 60.40 C -ATOM 0 H LEU B 387 51.273 41.763 77.609 1.00 56.82 H new -ATOM 0 HA LEU B 387 53.338 39.936 78.398 1.00 56.34 H new -ATOM 0 HB2 LEU B 387 51.137 39.143 77.909 1.00 57.46 H new -ATOM 0 HB3 LEU B 387 51.130 39.926 76.324 1.00 57.46 H new -ATOM 0 HG LEU B 387 53.360 38.183 76.244 1.00 59.72 H new -ATOM 0 HD11 LEU B 387 52.364 36.014 76.867 1.00 59.48 H new -ATOM 0 HD12 LEU B 387 52.519 37.099 78.290 1.00 59.48 H new -ATOM 0 HD13 LEU B 387 50.918 36.862 77.512 1.00 59.48 H new -ATOM 0 HD21 LEU B 387 51.938 36.975 74.597 1.00 60.40 H new -ATOM 0 HD22 LEU B 387 50.489 37.839 75.213 1.00 60.40 H new -ATOM 0 HD23 LEU B 387 51.800 38.754 74.395 1.00 60.40 H new -ATOM 7156 N ILE B 388 53.307 41.330 75.353 1.00 56.29 N -ATOM 7157 CA ILE B 388 54.116 41.698 74.199 1.00 56.66 C -ATOM 7158 C ILE B 388 55.280 42.588 74.626 1.00 56.86 C -ATOM 7159 O ILE B 388 56.421 42.340 74.262 1.00 57.11 O -ATOM 7160 CB ILE B 388 53.287 42.467 73.139 1.00 57.01 C -ATOM 7161 CG1 ILE B 388 52.124 41.602 72.644 1.00 56.57 C -ATOM 7162 CG2 ILE B 388 54.176 42.873 71.968 1.00 55.62 C -ATOM 7163 CD1 ILE B 388 52.531 40.321 72.002 1.00 56.83 C -ATOM 0 H ILE B 388 52.349 41.610 75.288 1.00 56.29 H new -ATOM 0 HA ILE B 388 54.487 40.761 73.759 1.00 56.66 H new -ATOM 0 HB ILE B 388 52.877 43.376 73.604 1.00 57.01 H new -ATOM 0 HG12 ILE B 388 51.465 41.377 73.495 1.00 56.57 H new -ATOM 0 HG13 ILE B 388 51.532 42.185 71.924 1.00 56.57 H new -ATOM 0 HG21 ILE B 388 53.577 43.417 71.223 1.00 55.62 H new -ATOM 0 HG22 ILE B 388 54.987 43.522 72.330 1.00 55.62 H new -ATOM 0 HG23 ILE B 388 54.606 41.973 71.504 1.00 55.62 H new -ATOM 0 HD11 ILE B 388 51.635 39.770 71.680 1.00 56.83 H new -ATOM 0 HD12 ILE B 388 53.164 40.533 71.128 1.00 56.83 H new -ATOM 0 HD13 ILE B 388 53.096 39.712 72.723 1.00 56.83 H new -ATOM 7164 N LYS B 389 54.993 43.622 75.406 1.00 57.11 N -ATOM 7165 CA LYS B 389 56.036 44.536 75.851 1.00 58.19 C -ATOM 7166 C LYS B 389 57.125 43.852 76.672 1.00 59.09 C -ATOM 7167 O LYS B 389 58.307 44.162 76.532 1.00 58.90 O -ATOM 7168 CB LYS B 389 55.426 45.678 76.659 1.00 58.48 C -ATOM 7169 CG LYS B 389 56.399 46.802 76.959 1.00 59.30 C -ATOM 7170 CD LYS B 389 55.676 48.021 77.499 1.00 61.45 C -ATOM 0 H LYS B 389 54.075 43.843 75.734 1.00 57.11 H new -ATOM 0 HA LYS B 389 56.516 44.927 74.942 1.00 58.19 H new -ATOM 0 HB2 LYS B 389 54.567 46.087 76.108 1.00 58.48 H new -ATOM 0 HB3 LYS B 389 55.039 45.278 77.608 1.00 58.48 H new -ATOM 0 HG2 LYS B 389 57.145 46.460 77.691 1.00 59.30 H new -ATOM 0 HG3 LYS B 389 56.946 47.072 76.044 1.00 59.30 H new -ATOM 7171 N GLN B 390 56.730 42.922 77.530 1.00 60.15 N -ATOM 7172 CA GLN B 390 57.696 42.215 78.356 1.00 61.07 C -ATOM 7173 C GLN B 390 58.575 41.289 77.524 1.00 61.38 C -ATOM 7174 O GLN B 390 59.801 41.380 77.571 1.00 61.44 O -ATOM 7175 CB GLN B 390 56.985 41.402 79.443 1.00 61.08 C -ATOM 7176 CG GLN B 390 57.113 41.986 80.842 1.00 63.56 C -ATOM 0 H GLN B 390 55.778 42.648 77.668 1.00 60.15 H new -ATOM 0 HA GLN B 390 58.338 42.974 78.827 1.00 61.07 H new -ATOM 0 HB2 GLN B 390 55.918 41.323 79.187 1.00 61.08 H new -ATOM 0 HB3 GLN B 390 57.392 40.380 79.446 1.00 61.08 H new -ATOM 7177 N ASN B 391 57.948 40.414 76.747 1.00 60.98 N -ATOM 7178 CA ASN B 391 58.690 39.463 75.938 1.00 61.54 C -ATOM 7179 C ASN B 391 59.583 40.041 74.855 1.00 61.51 C -ATOM 7180 O ASN B 391 60.621 39.459 74.553 1.00 62.13 O -ATOM 7181 CB ASN B 391 57.732 38.432 75.357 1.00 63.01 C -ATOM 7182 CG ASN B 391 57.270 37.438 76.404 1.00 66.02 C -ATOM 7183 OD1 ASN B 391 58.028 36.556 76.815 1.00 67.00 O -ATOM 7184 ND2 ASN B 391 56.032 37.592 76.865 1.00 67.29 N -ATOM 0 H ASN B 391 56.954 40.347 76.664 1.00 60.98 H new -ATOM 0 HA ASN B 391 59.404 38.999 76.634 1.00 61.54 H new -ATOM 0 HB2 ASN B 391 56.859 38.944 74.927 1.00 63.01 H new -ATOM 0 HB3 ASN B 391 58.227 37.895 74.534 1.00 63.01 H new -ATOM 0 HD21 ASN B 391 55.682 36.979 77.573 1.00 67.29 H new -ATOM 0 HD22 ASN B 391 55.451 38.321 76.503 1.00 67.29 H new -ATOM 7185 N CYS B 392 59.199 41.174 74.271 1.00 60.95 N -ATOM 7186 CA CYS B 392 60.031 41.805 73.241 1.00 61.12 C -ATOM 7187 C CYS B 392 61.281 42.399 73.875 1.00 62.35 C -ATOM 7188 O CYS B 392 62.363 42.404 73.283 1.00 61.49 O -ATOM 7189 CB CYS B 392 59.282 42.927 72.531 1.00 58.01 C -ATOM 7190 SG CYS B 392 58.226 42.382 71.167 1.00 56.77 S -ATOM 0 H CYS B 392 58.350 41.659 74.482 1.00 60.95 H new -ATOM 0 HA CYS B 392 60.297 41.027 72.511 1.00 61.12 H new -ATOM 0 HB2 CYS B 392 58.662 43.459 73.267 1.00 58.01 H new -ATOM 0 HB3 CYS B 392 60.014 43.651 72.144 1.00 58.01 H new -ATOM 7191 N GLU B 393 61.106 42.927 75.078 1.00 63.73 N -ATOM 7192 CA GLU B 393 62.200 43.519 75.821 1.00 66.00 C -ATOM 7193 C GLU B 393 63.173 42.372 76.074 1.00 65.92 C -ATOM 7194 O GLU B 393 64.372 42.477 75.812 1.00 66.44 O -ATOM 7195 CB GLU B 393 61.663 44.072 77.135 1.00 68.88 C -ATOM 7196 CG GLU B 393 62.458 45.208 77.733 1.00 73.58 C -ATOM 7197 CD GLU B 393 61.774 45.775 78.970 1.00 77.39 C -ATOM 7198 OE1 GLU B 393 61.450 44.977 79.880 1.00 77.26 O -ATOM 7199 OE2 GLU B 393 61.561 47.012 79.031 1.00 79.45 O -ATOM 0 H GLU B 393 60.225 42.955 75.551 1.00 63.73 H new -ATOM 0 HA GLU B 393 62.688 44.347 75.286 1.00 66.00 H new -ATOM 0 HB2 GLU B 393 60.630 44.415 76.974 1.00 68.88 H new -ATOM 0 HB3 GLU B 393 61.619 43.252 77.867 1.00 68.88 H new -ATOM 0 HG2 GLU B 393 63.465 44.854 77.998 1.00 73.58 H new -ATOM 0 HG3 GLU B 393 62.584 46.004 76.984 1.00 73.58 H new -ATOM 7200 N LEU B 394 62.632 41.262 76.558 1.00 64.78 N -ATOM 7201 CA LEU B 394 63.432 40.081 76.838 1.00 65.24 C -ATOM 7202 C LEU B 394 64.144 39.593 75.572 1.00 65.72 C -ATOM 7203 O LEU B 394 65.294 39.160 75.625 1.00 66.34 O -ATOM 7204 CB LEU B 394 62.537 38.973 77.394 1.00 64.51 C -ATOM 7205 CG LEU B 394 63.258 37.710 77.853 1.00 64.62 C -ATOM 7206 CD1 LEU B 394 64.202 38.060 78.987 1.00 64.35 C -ATOM 7207 CD2 LEU B 394 62.244 36.675 78.292 1.00 63.22 C -ATOM 0 H LEU B 394 61.658 41.158 76.761 1.00 64.78 H new -ATOM 0 HA LEU B 394 64.196 40.344 77.584 1.00 65.24 H new -ATOM 0 HB2 LEU B 394 61.968 39.378 78.244 1.00 64.51 H new -ATOM 0 HB3 LEU B 394 61.805 38.695 76.621 1.00 64.51 H new -ATOM 0 HG LEU B 394 63.844 37.287 77.023 1.00 64.62 H new -ATOM 0 HD11 LEU B 394 64.725 37.152 79.323 1.00 64.35 H new -ATOM 0 HD12 LEU B 394 64.938 38.799 78.637 1.00 64.35 H new -ATOM 0 HD13 LEU B 394 63.628 38.483 79.825 1.00 64.35 H new -ATOM 0 HD21 LEU B 394 62.767 35.765 78.622 1.00 63.22 H new -ATOM 0 HD22 LEU B 394 61.646 37.076 79.124 1.00 63.22 H new -ATOM 0 HD23 LEU B 394 61.581 36.430 77.449 1.00 63.22 H new -ATOM 7208 N PHE B 395 63.452 39.661 74.438 1.00 64.68 N -ATOM 7209 CA PHE B 395 64.018 39.235 73.163 1.00 65.06 C -ATOM 7210 C PHE B 395 65.194 40.123 72.781 1.00 66.48 C -ATOM 7211 O PHE B 395 66.287 39.637 72.483 1.00 66.44 O -ATOM 7212 CB PHE B 395 62.958 39.319 72.071 1.00 62.94 C -ATOM 7213 CG PHE B 395 63.491 39.110 70.690 1.00 61.37 C -ATOM 7214 CD1 PHE B 395 63.856 37.845 70.255 1.00 60.39 C -ATOM 7215 CD2 PHE B 395 63.619 40.185 69.813 1.00 62.24 C -ATOM 7216 CE1 PHE B 395 64.339 37.651 68.962 1.00 60.63 C -ATOM 7217 CE2 PHE B 395 64.104 40.000 68.515 1.00 60.71 C -ATOM 7218 CZ PHE B 395 64.462 38.731 68.091 1.00 60.64 C -ATOM 0 H PHE B 395 62.514 40.002 74.378 1.00 64.68 H new -ATOM 0 HA PHE B 395 64.365 38.196 73.267 1.00 65.06 H new -ATOM 0 HB2 PHE B 395 62.180 38.567 72.271 1.00 62.94 H new -ATOM 0 HB3 PHE B 395 62.473 40.305 72.120 1.00 62.94 H new -ATOM 0 HD1 PHE B 395 63.764 36.987 70.937 1.00 60.39 H new -ATOM 0 HD2 PHE B 395 63.334 41.194 70.147 1.00 62.24 H new -ATOM 0 HE1 PHE B 395 64.624 36.642 68.629 1.00 60.63 H new -ATOM 0 HE2 PHE B 395 64.201 40.858 67.834 1.00 60.71 H new -ATOM 0 HZ PHE B 395 64.842 38.577 67.070 1.00 60.64 H new -ATOM 7219 N GLU B 396 64.953 41.430 72.792 1.00 67.60 N -ATOM 7220 CA GLU B 396 65.966 42.412 72.450 1.00 68.71 C -ATOM 7221 C GLU B 396 67.236 42.259 73.279 1.00 69.50 C -ATOM 7222 O GLU B 396 68.288 42.785 72.916 1.00 70.20 O -ATOM 7223 CB GLU B 396 65.412 43.820 72.646 1.00 70.31 C -ATOM 7224 CG GLU B 396 64.317 44.213 71.678 1.00 73.63 C -ATOM 7225 CD GLU B 396 63.821 45.631 71.919 1.00 76.17 C -ATOM 7226 OE1 GLU B 396 64.664 46.560 71.946 1.00 76.38 O -ATOM 7227 OE2 GLU B 396 62.590 45.818 72.082 1.00 77.30 O -ATOM 0 H GLU B 396 64.067 41.826 73.034 1.00 67.60 H new -ATOM 0 HA GLU B 396 66.230 42.242 71.396 1.00 68.71 H new -ATOM 0 HB2 GLU B 396 65.023 43.906 73.671 1.00 70.31 H new -ATOM 0 HB3 GLU B 396 66.239 44.540 72.554 1.00 70.31 H new -ATOM 0 HG2 GLU B 396 64.692 44.128 70.648 1.00 73.63 H new -ATOM 0 HG3 GLU B 396 63.476 43.511 71.773 1.00 73.63 H new -ATOM 7228 N GLN B 397 67.145 41.533 74.387 1.00 69.52 N -ATOM 7229 CA GLN B 397 68.299 41.346 75.256 1.00 69.44 C -ATOM 7230 C GLN B 397 69.050 40.040 74.992 1.00 67.60 C -ATOM 7231 O GLN B 397 70.276 40.025 74.969 1.00 69.02 O -ATOM 7232 CB GLN B 397 67.847 41.391 76.720 1.00 72.41 C -ATOM 7233 CG GLN B 397 68.979 41.464 77.737 1.00 76.63 C -ATOM 7234 CD GLN B 397 69.247 42.881 78.213 1.00 78.73 C -ATOM 7235 OE1 GLN B 397 68.393 43.500 78.849 1.00 79.99 O -ATOM 7236 NE2 GLN B 397 70.436 43.401 77.908 1.00 79.63 N -ATOM 0 H GLN B 397 66.310 41.078 74.696 1.00 69.52 H new -ATOM 0 HA GLN B 397 69.000 42.165 75.037 1.00 69.44 H new -ATOM 0 HB2 GLN B 397 67.191 42.263 76.860 1.00 72.41 H new -ATOM 0 HB3 GLN B 397 67.242 40.497 76.930 1.00 72.41 H new -ATOM 0 HG2 GLN B 397 68.731 40.832 78.602 1.00 76.63 H new -ATOM 0 HG3 GLN B 397 69.896 41.052 77.290 1.00 76.63 H new -ATOM 0 HE21 GLN B 397 70.664 44.330 78.198 1.00 79.63 H new -ATOM 0 HE22 GLN B 397 71.099 42.862 77.389 1.00 79.63 H new -ATOM 7237 N LEU B 398 68.310 38.956 74.777 1.00 64.94 N -ATOM 7238 CA LEU B 398 68.899 37.636 74.559 1.00 62.55 C -ATOM 7239 C LEU B 398 69.187 37.238 73.111 1.00 61.12 C -ATOM 7240 O LEU B 398 70.084 36.434 72.863 1.00 61.94 O -ATOM 7241 CB LEU B 398 67.994 36.554 75.163 1.00 61.74 C -ATOM 7242 CG LEU B 398 67.459 36.629 76.598 1.00 61.02 C -ATOM 7243 CD1 LEU B 398 66.407 35.543 76.753 1.00 59.55 C -ATOM 7244 CD2 LEU B 398 68.570 36.466 77.631 1.00 59.05 C -ATOM 0 H LEU B 398 67.310 38.966 74.749 1.00 64.94 H new -ATOM 0 HA LEU B 398 69.880 37.712 75.052 1.00 62.55 H new -ATOM 0 HB2 LEU B 398 67.116 36.475 74.505 1.00 61.74 H new -ATOM 0 HB3 LEU B 398 68.543 35.604 75.082 1.00 61.74 H new -ATOM 0 HG LEU B 398 67.020 37.622 76.777 1.00 61.02 H new -ATOM 0 HD11 LEU B 398 66.001 35.569 77.775 1.00 59.55 H new -ATOM 0 HD12 LEU B 398 65.594 35.713 76.031 1.00 59.55 H new -ATOM 0 HD13 LEU B 398 66.864 34.560 76.565 1.00 59.55 H new -ATOM 0 HD21 LEU B 398 68.142 36.526 78.643 1.00 59.05 H new -ATOM 0 HD22 LEU B 398 69.056 35.488 77.496 1.00 59.05 H new -ATOM 0 HD23 LEU B 398 69.314 37.266 77.500 1.00 59.05 H new -ATOM 7245 N GLY B 399 68.422 37.769 72.160 1.00 58.57 N -ATOM 7246 CA GLY B 399 68.625 37.399 70.767 1.00 56.14 C -ATOM 7247 C GLY B 399 67.719 36.226 70.440 1.00 53.92 C -ATOM 7248 O GLY B 399 67.240 35.559 71.348 1.00 54.69 O -ATOM 0 H GLY B 399 67.688 38.428 72.322 1.00 58.57 H new -ATOM 0 HA2 GLY B 399 68.399 38.251 70.109 1.00 56.14 H new -ATOM 0 HA3 GLY B 399 69.677 37.129 70.593 1.00 56.14 H new -ATOM 7249 N GLU B 400 67.497 35.938 69.165 1.00 51.72 N -ATOM 7250 CA GLU B 400 66.585 34.857 68.822 1.00 52.15 C -ATOM 7251 C GLU B 400 66.863 33.490 69.465 1.00 52.49 C -ATOM 7252 O GLU B 400 65.940 32.828 69.946 1.00 51.78 O -ATOM 7253 CB GLU B 400 66.487 34.701 67.299 1.00 51.11 C -ATOM 7254 CG GLU B 400 65.531 33.593 66.887 1.00 52.42 C -ATOM 7255 CD GLU B 400 65.250 33.566 65.399 1.00 54.12 C -ATOM 7256 OE1 GLU B 400 64.480 34.426 64.925 1.00 52.31 O -ATOM 7257 OE2 GLU B 400 65.804 32.681 64.703 1.00 54.98 O -ATOM 0 H GLU B 400 67.913 36.411 68.389 1.00 51.72 H new -ATOM 0 HA GLU B 400 65.627 35.177 69.258 1.00 52.15 H new -ATOM 0 HB2 GLU B 400 66.153 35.652 66.857 1.00 51.11 H new -ATOM 0 HB3 GLU B 400 67.486 34.489 66.890 1.00 51.11 H new -ATOM 0 HG2 GLU B 400 65.952 32.623 67.191 1.00 52.42 H new -ATOM 0 HG3 GLU B 400 64.582 33.716 67.430 1.00 52.42 H new -ATOM 7258 N TYR B 401 68.127 33.078 69.477 1.00 52.77 N -ATOM 7259 CA TYR B 401 68.521 31.780 70.035 1.00 52.91 C -ATOM 7260 C TYR B 401 68.245 31.601 71.526 1.00 50.76 C -ATOM 7261 O TYR B 401 67.556 30.668 71.926 1.00 48.75 O -ATOM 7262 CB TYR B 401 70.009 31.521 69.766 1.00 54.44 C -ATOM 7263 CG TYR B 401 70.518 30.219 70.338 1.00 55.51 C -ATOM 7264 CD1 TYR B 401 70.056 28.991 69.862 1.00 56.47 C -ATOM 7265 CD2 TYR B 401 71.446 30.216 71.376 1.00 57.16 C -ATOM 7266 CE1 TYR B 401 70.504 27.791 70.411 1.00 57.21 C -ATOM 7267 CE2 TYR B 401 71.903 29.023 71.931 1.00 58.55 C -ATOM 7268 CZ TYR B 401 71.428 27.818 71.447 1.00 58.24 C -ATOM 7269 OH TYR B 401 71.871 26.653 72.019 1.00 58.17 O -ATOM 0 H TYR B 401 68.888 33.614 69.112 1.00 52.77 H new -ATOM 0 HA TYR B 401 67.883 31.047 69.520 1.00 52.91 H new -ATOM 0 HB2 TYR B 401 70.181 31.524 68.680 1.00 54.44 H new -ATOM 0 HB3 TYR B 401 70.597 32.350 70.187 1.00 54.44 H new -ATOM 0 HD1 TYR B 401 69.326 28.970 69.040 1.00 56.47 H new -ATOM 0 HD2 TYR B 401 71.825 31.173 71.765 1.00 57.16 H new -ATOM 0 HE1 TYR B 401 70.129 26.831 70.027 1.00 57.21 H new -ATOM 0 HE2 TYR B 401 72.638 29.039 72.750 1.00 58.55 H new -ATOM 0 HH TYR B 401 72.528 26.865 72.742 1.00 58.17 H new -ATOM 7270 N LYS B 402 68.800 32.481 72.348 1.00 51.26 N -ATOM 7271 CA LYS B 402 68.594 32.378 73.786 1.00 52.28 C -ATOM 7272 C LYS B 402 67.122 32.562 74.152 1.00 51.85 C -ATOM 7273 O LYS B 402 66.659 32.074 75.192 1.00 51.09 O -ATOM 7274 CB LYS B 402 69.455 33.407 74.531 1.00 54.37 C -ATOM 7275 CG LYS B 402 70.945 33.080 74.541 1.00 55.82 C -ATOM 7276 CD LYS B 402 71.639 33.635 75.801 1.00 59.56 C -ATOM 7277 CE LYS B 402 71.808 35.159 75.786 1.00 60.48 C -ATOM 7278 NZ LYS B 402 72.907 35.627 74.876 1.00 59.53 N -ATOM 0 H LYS B 402 69.375 33.246 72.057 1.00 51.26 H new -ATOM 0 HA LYS B 402 68.900 31.367 74.094 1.00 52.28 H new -ATOM 0 HB2 LYS B 402 69.310 34.394 74.068 1.00 54.37 H new -ATOM 0 HB3 LYS B 402 69.100 33.483 75.569 1.00 54.37 H new -ATOM 0 HG2 LYS B 402 71.083 31.990 74.495 1.00 55.82 H new -ATOM 0 HG3 LYS B 402 71.420 33.502 73.643 1.00 55.82 H new -ATOM 0 HD2 LYS B 402 71.055 33.348 76.688 1.00 59.56 H new -ATOM 0 HD3 LYS B 402 72.629 33.165 75.901 1.00 59.56 H new -ATOM 0 HE2 LYS B 402 70.861 35.623 75.474 1.00 60.48 H new -ATOM 0 HE3 LYS B 402 72.015 35.508 76.809 1.00 60.48 H new -ATOM 0 HZ1 LYS B 402 72.967 36.625 74.910 1.00 59.53 H new -ATOM 0 HZ2 LYS B 402 73.776 35.231 75.172 1.00 59.53 H new -ATOM 0 HZ3 LYS B 402 72.711 35.337 73.939 1.00 59.53 H new -ATOM 7279 N PHE B 403 66.389 33.256 73.285 1.00 50.60 N -ATOM 7280 CA PHE B 403 64.973 33.501 73.513 1.00 48.24 C -ATOM 7281 C PHE B 403 64.202 32.217 73.246 1.00 46.37 C -ATOM 7282 O PHE B 403 63.316 31.854 74.018 1.00 46.36 O -ATOM 7283 CB PHE B 403 64.483 34.636 72.610 1.00 48.30 C -ATOM 7284 CG PHE B 403 63.072 35.054 72.879 1.00 49.35 C -ATOM 7285 CD1 PHE B 403 62.690 35.475 74.150 1.00 50.10 C -ATOM 7286 CD2 PHE B 403 62.121 35.028 71.862 1.00 50.01 C -ATOM 7287 CE1 PHE B 403 61.385 35.864 74.407 1.00 49.71 C -ATOM 7288 CE2 PHE B 403 60.808 35.418 72.104 1.00 51.24 C -ATOM 7289 CZ PHE B 403 60.438 35.838 73.382 1.00 51.22 C -ATOM 0 H PHE B 403 66.747 33.649 72.438 1.00 50.60 H new -ATOM 0 HA PHE B 403 64.807 33.808 74.556 1.00 48.24 H new -ATOM 0 HB2 PHE B 403 65.144 35.506 72.738 1.00 48.30 H new -ATOM 0 HB3 PHE B 403 64.568 34.320 71.560 1.00 48.30 H new -ATOM 0 HD1 PHE B 403 63.433 35.499 74.960 1.00 50.10 H new -ATOM 0 HD2 PHE B 403 62.412 34.695 70.855 1.00 50.01 H new -ATOM 0 HE1 PHE B 403 61.096 36.192 75.416 1.00 49.71 H new -ATOM 0 HE2 PHE B 403 60.066 35.395 71.293 1.00 51.24 H new -ATOM 0 HZ PHE B 403 59.402 36.148 73.581 1.00 51.22 H new -ATOM 7290 N GLN B 404 64.537 31.525 72.158 1.00 44.91 N -ATOM 7291 CA GLN B 404 63.874 30.255 71.845 1.00 43.89 C -ATOM 7292 C GLN B 404 64.109 29.269 73.003 1.00 42.65 C -ATOM 7293 O GLN B 404 63.201 28.527 73.399 1.00 41.72 O -ATOM 7294 CB GLN B 404 64.413 29.649 70.538 1.00 42.30 C -ATOM 7295 CG GLN B 404 64.166 30.481 69.297 1.00 42.33 C -ATOM 7296 CD GLN B 404 64.744 29.845 68.040 1.00 44.65 C -ATOM 7297 OE1 GLN B 404 65.842 29.306 68.059 1.00 47.26 O -ATOM 7298 NE2 GLN B 404 64.008 29.919 66.938 1.00 45.64 N -ATOM 0 H GLN B 404 65.236 31.808 71.501 1.00 44.91 H new -ATOM 0 HA GLN B 404 62.798 30.445 71.714 1.00 43.89 H new -ATOM 0 HB2 GLN B 404 65.496 29.490 70.645 1.00 42.30 H new -ATOM 0 HB3 GLN B 404 63.955 28.659 70.394 1.00 42.30 H new -ATOM 0 HG2 GLN B 404 63.083 30.624 69.166 1.00 42.33 H new -ATOM 0 HG3 GLN B 404 64.608 31.479 69.435 1.00 42.33 H new -ATOM 0 HE21 GLN B 404 64.347 29.526 66.083 1.00 45.64 H new -ATOM 0 HE22 GLN B 404 63.115 30.368 66.963 1.00 45.64 H new -ATOM 7299 N ASN B 405 65.321 29.270 73.553 1.00 41.29 N -ATOM 7300 CA ASN B 405 65.616 28.369 74.667 1.00 42.88 C -ATOM 7301 C ASN B 405 64.769 28.715 75.893 1.00 42.42 C -ATOM 7302 O ASN B 405 64.215 27.825 76.538 1.00 42.09 O -ATOM 7303 CB ASN B 405 67.117 28.389 75.015 1.00 41.01 C -ATOM 7304 CG ASN B 405 67.978 27.781 73.908 1.00 41.93 C -ATOM 7305 OD1 ASN B 405 67.492 26.970 73.112 1.00 42.19 O -ATOM 7306 ND2 ASN B 405 69.260 28.163 73.856 1.00 39.93 N -ATOM 0 H ASN B 405 66.080 29.853 73.263 1.00 41.29 H new -ATOM 0 HA ASN B 405 65.355 27.349 74.350 1.00 42.88 H new -ATOM 0 HB2 ASN B 405 67.435 29.426 75.196 1.00 41.01 H new -ATOM 0 HB3 ASN B 405 67.281 27.834 75.951 1.00 41.01 H new -ATOM 0 HD21 ASN B 405 69.865 27.789 73.153 1.00 39.93 H new -ATOM 0 HD22 ASN B 405 69.613 28.822 74.520 1.00 39.93 H new -ATOM 7307 N ALA B 406 64.656 30.001 76.215 1.00 42.70 N -ATOM 7308 CA ALA B 406 63.836 30.408 77.354 1.00 42.91 C -ATOM 7309 C ALA B 406 62.399 29.912 77.161 1.00 43.10 C -ATOM 7310 O ALA B 406 61.769 29.431 78.097 1.00 44.97 O -ATOM 7311 CB ALA B 406 63.852 31.928 77.503 1.00 42.45 C -ATOM 0 H ALA B 406 65.102 30.750 75.726 1.00 42.70 H new -ATOM 0 HA ALA B 406 64.251 29.962 78.270 1.00 42.91 H new -ATOM 0 HB1 ALA B 406 63.231 32.219 78.363 1.00 42.45 H new -ATOM 0 HB2 ALA B 406 64.885 32.270 77.664 1.00 42.45 H new -ATOM 0 HB3 ALA B 406 63.451 32.391 76.589 1.00 42.45 H new -ATOM 7312 N LEU B 407 61.881 30.013 75.942 1.00 43.86 N -ATOM 7313 CA LEU B 407 60.525 29.561 75.671 1.00 43.85 C -ATOM 7314 C LEU B 407 60.458 28.041 75.671 1.00 43.79 C -ATOM 7315 O LEU B 407 59.403 27.459 75.933 1.00 43.00 O -ATOM 7316 CB LEU B 407 60.038 30.105 74.320 1.00 45.79 C -ATOM 7317 CG LEU B 407 59.875 31.628 74.184 1.00 46.05 C -ATOM 7318 CD1 LEU B 407 59.326 31.961 72.817 1.00 47.28 C -ATOM 7319 CD2 LEU B 407 58.935 32.145 75.237 1.00 47.51 C -ATOM 0 H LEU B 407 62.364 30.391 75.152 1.00 43.86 H new -ATOM 0 HA LEU B 407 59.870 29.944 76.467 1.00 43.85 H new -ATOM 0 HB2 LEU B 407 60.742 29.769 73.545 1.00 45.79 H new -ATOM 0 HB3 LEU B 407 59.067 29.639 74.097 1.00 45.79 H new -ATOM 0 HG LEU B 407 60.859 32.103 74.313 1.00 46.05 H new -ATOM 0 HD11 LEU B 407 59.211 33.051 72.723 1.00 47.28 H new -ATOM 0 HD12 LEU B 407 60.020 31.598 72.044 1.00 47.28 H new -ATOM 0 HD13 LEU B 407 58.347 31.477 72.687 1.00 47.28 H new -ATOM 0 HD21 LEU B 407 58.827 33.234 75.130 1.00 47.51 H new -ATOM 0 HD22 LEU B 407 57.952 31.666 75.119 1.00 47.51 H new -ATOM 0 HD23 LEU B 407 59.338 31.914 76.234 1.00 47.51 H new -ATOM 7320 N LEU B 408 61.583 27.396 75.367 1.00 44.45 N -ATOM 7321 CA LEU B 408 61.644 25.934 75.349 1.00 43.49 C -ATOM 7322 C LEU B 408 61.411 25.403 76.753 1.00 42.46 C -ATOM 7323 O LEU B 408 60.596 24.504 76.967 1.00 40.14 O -ATOM 7324 CB LEU B 408 63.012 25.456 74.865 1.00 45.20 C -ATOM 7325 CG LEU B 408 63.126 24.928 73.437 1.00 48.98 C -ATOM 7326 CD1 LEU B 408 64.602 24.676 73.147 1.00 52.23 C -ATOM 7327 CD2 LEU B 408 62.301 23.643 73.250 1.00 47.64 C -ATOM 0 H LEU B 408 62.443 27.850 75.135 1.00 44.45 H new -ATOM 0 HA LEU B 408 60.869 25.561 74.663 1.00 43.49 H new -ATOM 0 HB2 LEU B 408 63.718 26.293 74.971 1.00 45.20 H new -ATOM 0 HB3 LEU B 408 63.351 24.661 75.546 1.00 45.20 H new -ATOM 0 HG LEU B 408 62.722 25.669 72.731 1.00 48.98 H new -ATOM 0 HD11 LEU B 408 64.715 24.294 72.122 1.00 52.23 H new -ATOM 0 HD12 LEU B 408 65.162 25.617 73.251 1.00 52.23 H new -ATOM 0 HD13 LEU B 408 64.995 23.935 73.859 1.00 52.23 H new -ATOM 0 HD21 LEU B 408 62.403 23.288 72.214 1.00 47.64 H new -ATOM 0 HD22 LEU B 408 62.667 22.868 73.940 1.00 47.64 H new -ATOM 0 HD23 LEU B 408 61.242 23.852 73.462 1.00 47.64 H new -ATOM 7328 N VAL B 409 62.147 25.975 77.700 1.00 42.29 N -ATOM 7329 CA VAL B 409 62.051 25.596 79.097 1.00 43.87 C -ATOM 7330 C VAL B 409 60.638 25.877 79.605 1.00 45.24 C -ATOM 7331 O VAL B 409 60.034 25.045 80.296 1.00 46.94 O -ATOM 7332 CB VAL B 409 63.059 26.401 79.960 1.00 44.01 C -ATOM 7333 CG1 VAL B 409 62.993 25.944 81.398 1.00 40.57 C -ATOM 7334 CG2 VAL B 409 64.480 26.235 79.413 1.00 44.52 C -ATOM 0 H VAL B 409 62.812 26.700 77.520 1.00 42.29 H new -ATOM 0 HA VAL B 409 62.284 24.524 79.180 1.00 43.87 H new -ATOM 0 HB VAL B 409 62.790 27.467 79.915 1.00 44.01 H new -ATOM 0 HG11 VAL B 409 63.711 26.521 82.000 1.00 40.57 H new -ATOM 0 HG12 VAL B 409 61.977 26.104 81.788 1.00 40.57 H new -ATOM 0 HG13 VAL B 409 63.243 24.874 81.455 1.00 40.57 H new -ATOM 0 HG21 VAL B 409 65.182 26.811 80.034 1.00 44.52 H new -ATOM 0 HG22 VAL B 409 64.760 25.171 79.434 1.00 44.52 H new -ATOM 0 HG23 VAL B 409 64.520 26.604 78.377 1.00 44.52 H new -ATOM 7335 N ARG B 410 60.116 27.050 79.246 1.00 44.41 N -ATOM 7336 CA ARG B 410 58.786 27.466 79.673 1.00 44.10 C -ATOM 7337 C ARG B 410 57.682 26.519 79.236 1.00 41.36 C -ATOM 7338 O ARG B 410 56.848 26.123 80.042 1.00 41.44 O -ATOM 7339 CB ARG B 410 58.479 28.876 79.165 1.00 48.66 C -ATOM 7340 CG ARG B 410 58.101 29.860 80.270 1.00 57.74 C -ATOM 7341 CD ARG B 410 57.616 31.194 79.693 1.00 65.61 C -ATOM 7342 NE ARG B 410 58.456 32.313 80.116 1.00 70.56 N -ATOM 7343 CZ ARG B 410 58.853 33.292 79.308 1.00 73.81 C -ATOM 7344 NH1 ARG B 410 58.491 33.292 78.029 1.00 74.29 N -ATOM 7345 NH2 ARG B 410 59.611 34.275 79.778 1.00 76.19 N -ATOM 0 H ARG B 410 60.589 27.716 78.669 1.00 44.41 H new -ATOM 0 HA ARG B 410 58.804 27.451 80.773 1.00 44.10 H new -ATOM 0 HB2 ARG B 410 59.358 29.262 78.628 1.00 48.66 H new -ATOM 0 HB3 ARG B 410 57.656 28.822 78.437 1.00 48.66 H new -ATOM 0 HG2 ARG B 410 57.312 29.422 80.899 1.00 57.74 H new -ATOM 0 HG3 ARG B 410 58.971 30.035 80.921 1.00 57.74 H new -ATOM 0 HD2 ARG B 410 57.610 31.136 78.595 1.00 65.61 H new -ATOM 0 HD3 ARG B 410 56.579 31.375 80.012 1.00 65.61 H new -ATOM 0 HE ARG B 410 58.750 32.344 81.071 1.00 70.56 H new -ATOM 0 HH11 ARG B 410 57.918 32.554 77.671 1.00 74.29 H new -ATOM 0 HH12 ARG B 410 58.791 34.030 77.424 1.00 74.29 H new -ATOM 0 HH21 ARG B 410 59.884 34.280 80.740 1.00 76.19 H new -ATOM 0 HH22 ARG B 410 59.909 35.011 79.170 1.00 76.19 H new -ATOM 7346 N TYR B 411 57.679 26.145 77.961 1.00 39.87 N -ATOM 7347 CA TYR B 411 56.657 25.254 77.448 1.00 38.56 C -ATOM 7348 C TYR B 411 56.765 23.781 77.850 1.00 38.92 C -ATOM 7349 O TYR B 411 55.736 23.111 78.067 1.00 39.45 O -ATOM 7350 CB TYR B 411 56.566 25.411 75.926 1.00 39.88 C -ATOM 7351 CG TYR B 411 55.561 26.483 75.566 1.00 40.44 C -ATOM 7352 CD1 TYR B 411 55.835 27.843 75.790 1.00 38.00 C -ATOM 7353 CD2 TYR B 411 54.281 26.129 75.154 1.00 37.36 C -ATOM 7354 CE1 TYR B 411 54.848 28.801 75.625 1.00 38.10 C -ATOM 7355 CE2 TYR B 411 53.301 27.070 74.991 1.00 37.61 C -ATOM 7356 CZ TYR B 411 53.580 28.398 75.234 1.00 37.29 C -ATOM 7357 OH TYR B 411 52.553 29.296 75.164 1.00 38.55 O -ATOM 0 H TYR B 411 58.356 26.439 77.286 1.00 39.87 H new -ATOM 0 HA TYR B 411 55.725 25.573 77.938 1.00 38.56 H new -ATOM 0 HB2 TYR B 411 57.553 25.673 75.518 1.00 39.88 H new -ATOM 0 HB3 TYR B 411 56.272 24.455 75.469 1.00 39.88 H new -ATOM 0 HD1 TYR B 411 56.845 28.150 76.100 1.00 38.00 H new -ATOM 0 HD2 TYR B 411 54.052 25.072 74.955 1.00 37.36 H new -ATOM 0 HE1 TYR B 411 55.067 29.865 75.801 1.00 38.10 H new -ATOM 0 HE2 TYR B 411 52.294 26.768 74.667 1.00 37.61 H new -ATOM 0 HH TYR B 411 52.850 30.173 75.543 1.00 38.55 H new -ATOM 7358 N THR B 412 57.989 23.274 77.967 1.00 37.19 N -ATOM 7359 CA THR B 412 58.178 21.882 78.386 1.00 37.88 C -ATOM 7360 C THR B 412 57.638 21.734 79.816 1.00 37.39 C -ATOM 7361 O THR B 412 56.978 20.741 80.142 1.00 37.55 O -ATOM 7362 CB THR B 412 59.674 21.475 78.337 1.00 39.77 C -ATOM 7363 OG1 THR B 412 60.200 21.744 77.023 1.00 37.51 O -ATOM 7364 CG2 THR B 412 59.823 19.975 78.655 1.00 38.49 C -ATOM 0 H THR B 412 58.833 23.780 77.787 1.00 37.19 H new -ATOM 0 HA THR B 412 57.635 21.219 77.697 1.00 37.88 H new -ATOM 0 HB THR B 412 60.232 22.057 79.085 1.00 39.77 H new -ATOM 0 HG1 THR B 412 60.368 22.725 76.925 1.00 37.51 H new -ATOM 0 HG21 THR B 412 60.886 19.696 78.618 1.00 38.49 H new -ATOM 0 HG22 THR B 412 59.426 19.772 79.660 1.00 38.49 H new -ATOM 0 HG23 THR B 412 59.263 19.385 77.914 1.00 38.49 H new -ATOM 7365 N LYS B 413 57.893 22.732 80.664 1.00 37.63 N -ATOM 7366 CA LYS B 413 57.374 22.692 82.037 1.00 37.45 C -ATOM 7367 C LYS B 413 55.843 22.715 82.055 1.00 37.39 C -ATOM 7368 O LYS B 413 55.219 21.955 82.801 1.00 37.77 O -ATOM 7369 CB LYS B 413 57.902 23.865 82.862 1.00 37.75 C -ATOM 7370 CG LYS B 413 59.393 23.807 83.155 1.00 41.83 C -ATOM 7371 CD LYS B 413 59.799 24.948 84.070 1.00 44.86 C -ATOM 7372 CE LYS B 413 61.213 24.764 84.585 1.00 48.93 C -ATOM 7373 NZ LYS B 413 61.503 25.701 85.711 1.00 52.19 N -ATOM 0 H LYS B 413 58.431 23.544 80.439 1.00 37.63 H new -ATOM 0 HA LYS B 413 57.724 21.750 82.483 1.00 37.45 H new -ATOM 0 HB2 LYS B 413 57.682 24.801 82.328 1.00 37.75 H new -ATOM 0 HB3 LYS B 413 57.355 23.902 83.815 1.00 37.75 H new -ATOM 0 HG2 LYS B 413 59.644 22.845 83.625 1.00 41.83 H new -ATOM 0 HG3 LYS B 413 59.961 23.863 82.214 1.00 41.83 H new -ATOM 0 HD2 LYS B 413 59.725 25.901 83.526 1.00 44.86 H new -ATOM 0 HD3 LYS B 413 59.102 25.007 84.919 1.00 44.86 H new -ATOM 0 HE2 LYS B 413 61.352 23.726 84.922 1.00 48.93 H new -ATOM 0 HE3 LYS B 413 61.929 24.935 83.768 1.00 48.93 H new -ATOM 0 HZ1 LYS B 413 62.205 25.305 86.303 1.00 52.19 H new -ATOM 0 HZ2 LYS B 413 61.830 26.572 85.345 1.00 52.19 H new -ATOM 0 HZ3 LYS B 413 60.669 25.855 86.241 1.00 52.19 H new -ATOM 7374 N LYS B 414 55.238 23.568 81.223 1.00 35.79 N -ATOM 7375 CA LYS B 414 53.780 23.664 81.160 1.00 33.66 C -ATOM 7376 C LYS B 414 53.170 22.348 80.743 1.00 33.66 C -ATOM 7377 O LYS B 414 52.190 21.913 81.321 1.00 33.86 O -ATOM 7378 CB LYS B 414 53.305 24.713 80.125 1.00 38.18 C -ATOM 7379 CG LYS B 414 53.573 26.184 80.403 1.00 39.54 C -ATOM 7380 CD LYS B 414 53.830 26.892 79.058 1.00 42.77 C -ATOM 7381 CE LYS B 414 52.887 28.047 78.780 1.00 42.52 C -ATOM 7382 NZ LYS B 414 53.010 29.140 79.782 1.00 42.35 N -ATOM 0 H LYS B 414 55.722 24.184 80.602 1.00 35.79 H new -ATOM 0 HA LYS B 414 53.459 23.956 82.171 1.00 33.66 H new -ATOM 0 HB2 LYS B 414 53.772 24.465 79.160 1.00 38.18 H new -ATOM 0 HB3 LYS B 414 52.219 24.589 79.999 1.00 38.18 H new -ATOM 0 HG2 LYS B 414 52.714 26.639 80.918 1.00 39.54 H new -ATOM 0 HG3 LYS B 414 54.443 26.296 81.067 1.00 39.54 H new -ATOM 0 HD2 LYS B 414 54.865 27.265 79.043 1.00 42.77 H new -ATOM 0 HD3 LYS B 414 53.742 26.156 78.245 1.00 42.77 H new -ATOM 0 HE2 LYS B 414 53.092 28.449 77.777 1.00 42.52 H new -ATOM 0 HE3 LYS B 414 51.851 27.676 78.773 1.00 42.52 H new -ATOM 0 HZ1 LYS B 414 52.536 29.955 79.447 1.00 42.35 H new -ATOM 0 HZ2 LYS B 414 52.600 28.848 80.646 1.00 42.35 H new -ATOM 0 HZ3 LYS B 414 53.976 29.353 79.927 1.00 42.35 H new -ATOM 7383 N VAL B 415 53.730 21.728 79.708 1.00 36.37 N -ATOM 7384 CA VAL B 415 53.166 20.485 79.192 1.00 38.68 C -ATOM 7385 C VAL B 415 54.215 19.412 78.850 1.00 42.01 C -ATOM 7386 O VAL B 415 54.372 19.029 77.685 1.00 41.24 O -ATOM 7387 CB VAL B 415 52.295 20.785 77.936 1.00 38.79 C -ATOM 7388 CG1 VAL B 415 51.016 21.479 78.360 1.00 35.33 C -ATOM 7389 CG2 VAL B 415 53.069 21.677 76.945 1.00 35.48 C -ATOM 0 H VAL B 415 54.544 22.053 79.227 1.00 36.37 H new -ATOM 0 HA VAL B 415 52.553 20.067 80.004 1.00 38.68 H new -ATOM 0 HB VAL B 415 52.050 19.836 77.437 1.00 38.79 H new -ATOM 0 HG11 VAL B 415 50.401 21.691 77.473 1.00 35.33 H new -ATOM 0 HG12 VAL B 415 50.455 20.828 79.047 1.00 35.33 H new -ATOM 0 HG13 VAL B 415 51.262 22.423 78.869 1.00 35.33 H new -ATOM 0 HG21 VAL B 415 52.441 21.879 76.065 1.00 35.48 H new -ATOM 0 HG22 VAL B 415 53.331 22.627 77.434 1.00 35.48 H new -ATOM 0 HG23 VAL B 415 53.988 21.162 76.628 1.00 35.48 H new -ATOM 7390 N PRO B 416 54.901 18.876 79.883 1.00 44.33 N -ATOM 7391 CA PRO B 416 55.957 17.853 79.853 1.00 44.81 C -ATOM 7392 C PRO B 416 55.666 16.602 79.034 1.00 44.57 C -ATOM 7393 O PRO B 416 56.585 15.946 78.591 1.00 45.09 O -ATOM 7394 CB PRO B 416 56.144 17.497 81.328 1.00 45.60 C -ATOM 7395 CG PRO B 416 55.633 18.695 82.053 1.00 46.87 C -ATOM 7396 CD PRO B 416 54.415 19.046 81.266 1.00 45.42 C -ATOM 0 HA PRO B 416 56.846 18.258 79.347 1.00 44.81 H new -ATOM 0 HB2 PRO B 416 55.581 16.591 81.599 1.00 45.60 H new -ATOM 0 HB3 PRO B 416 57.200 17.302 81.565 1.00 45.60 H new -ATOM 0 HG2 PRO B 416 55.393 18.468 83.102 1.00 46.87 H new -ATOM 0 HG3 PRO B 416 56.367 19.514 82.061 1.00 46.87 H new -ATOM 0 HD2 PRO B 416 53.569 18.380 81.493 1.00 45.42 H new -ATOM 0 HD3 PRO B 416 54.077 20.074 81.463 1.00 45.42 H new -ATOM 7397 N GLN B 417 54.395 16.263 78.851 1.00 45.14 N -ATOM 7398 CA GLN B 417 54.031 15.073 78.095 1.00 44.53 C -ATOM 7399 C GLN B 417 54.228 15.164 76.582 1.00 45.91 C -ATOM 7400 O GLN B 417 54.471 14.157 75.926 1.00 47.81 O -ATOM 7401 CB GLN B 417 52.569 14.716 78.346 1.00 46.03 C -ATOM 7402 CG GLN B 417 52.198 14.410 79.782 1.00 45.64 C -ATOM 7403 CD GLN B 417 51.885 15.654 80.604 1.00 46.36 C -ATOM 7404 OE1 GLN B 417 51.762 16.768 80.068 1.00 44.02 O -ATOM 7405 NE2 GLN B 417 51.745 15.466 81.919 1.00 43.47 N -ATOM 0 H GLN B 417 53.619 16.783 79.207 1.00 45.14 H new -ATOM 0 HA GLN B 417 54.725 14.303 78.462 1.00 44.53 H new -ATOM 0 HB2 GLN B 417 51.943 15.550 77.996 1.00 46.03 H new -ATOM 0 HB3 GLN B 417 52.314 13.842 77.728 1.00 46.03 H new -ATOM 0 HG2 GLN B 417 51.323 13.743 79.793 1.00 45.64 H new -ATOM 0 HG3 GLN B 417 53.025 13.863 80.258 1.00 45.64 H new -ATOM 0 HE21 GLN B 417 51.532 16.240 82.515 1.00 43.47 H new -ATOM 0 HE22 GLN B 417 51.853 14.551 82.308 1.00 43.47 H new -ATOM 7406 N VAL B 418 54.094 16.358 76.020 1.00 45.59 N -ATOM 7407 CA VAL B 418 54.222 16.537 74.579 1.00 44.58 C -ATOM 7408 C VAL B 418 55.562 15.989 74.086 1.00 45.45 C -ATOM 7409 O VAL B 418 56.571 16.118 74.770 1.00 46.42 O -ATOM 7410 CB VAL B 418 54.041 18.048 74.217 1.00 43.31 C -ATOM 7411 CG1 VAL B 418 54.211 18.278 72.720 1.00 39.22 C -ATOM 7412 CG2 VAL B 418 52.634 18.507 74.664 1.00 42.36 C -ATOM 0 H VAL B 418 53.901 17.198 76.527 1.00 45.59 H new -ATOM 0 HA VAL B 418 53.432 15.967 74.068 1.00 44.58 H new -ATOM 0 HB VAL B 418 54.812 18.633 74.739 1.00 43.31 H new -ATOM 0 HG11 VAL B 418 54.079 19.347 72.495 1.00 39.22 H new -ATOM 0 HG12 VAL B 418 55.218 17.961 72.412 1.00 39.22 H new -ATOM 0 HG13 VAL B 418 53.459 17.693 72.171 1.00 39.22 H new -ATOM 0 HG21 VAL B 418 52.497 19.569 74.413 1.00 42.36 H new -ATOM 0 HG22 VAL B 418 51.871 17.908 74.146 1.00 42.36 H new -ATOM 0 HG23 VAL B 418 52.531 18.371 75.751 1.00 42.36 H new -ATOM 7413 N SER B 419 55.573 15.369 72.906 1.00 47.04 N -ATOM 7414 CA SER B 419 56.813 14.795 72.374 1.00 47.52 C -ATOM 7415 C SER B 419 57.881 15.848 72.106 1.00 47.25 C -ATOM 7416 O SER B 419 57.588 16.933 71.595 1.00 49.24 O -ATOM 7417 CB SER B 419 56.537 13.983 71.099 1.00 48.92 C -ATOM 7418 OG SER B 419 56.399 14.801 69.948 1.00 53.09 O -ATOM 0 H SER B 419 54.771 15.254 72.320 1.00 47.04 H new -ATOM 0 HA SER B 419 57.206 14.124 73.152 1.00 47.52 H new -ATOM 0 HB2 SER B 419 57.358 13.268 70.940 1.00 48.92 H new -ATOM 0 HB3 SER B 419 55.619 13.393 71.237 1.00 48.92 H new -ATOM 0 HG SER B 419 56.223 14.226 69.149 1.00 53.09 H new -ATOM 7419 N THR B 420 59.122 15.513 72.467 1.00 46.35 N -ATOM 7420 CA THR B 420 60.284 16.390 72.315 1.00 45.40 C -ATOM 7421 C THR B 420 60.393 17.067 70.954 1.00 45.91 C -ATOM 7422 O THR B 420 60.743 18.247 70.868 1.00 45.81 O -ATOM 7423 CB THR B 420 61.586 15.611 72.597 1.00 45.55 C -ATOM 7424 OG1 THR B 420 61.571 15.157 73.954 1.00 47.85 O -ATOM 7425 CG2 THR B 420 62.810 16.485 72.394 1.00 45.35 C -ATOM 0 H THR B 420 59.346 14.627 72.872 1.00 46.35 H new -ATOM 0 HA THR B 420 60.136 17.192 73.053 1.00 45.40 H new -ATOM 0 HB THR B 420 61.639 14.765 71.896 1.00 45.55 H new -ATOM 0 HG1 THR B 420 62.199 14.385 74.055 1.00 47.85 H new -ATOM 0 HG21 THR B 420 63.718 15.900 72.603 1.00 45.35 H new -ATOM 0 HG22 THR B 420 62.837 16.844 71.354 1.00 45.35 H new -ATOM 0 HG23 THR B 420 62.764 17.346 73.077 1.00 45.35 H new -ATOM 7426 N PRO B 421 60.124 16.322 69.872 1.00 45.08 N -ATOM 7427 CA PRO B 421 60.202 16.906 68.535 1.00 45.10 C -ATOM 7428 C PRO B 421 59.184 18.038 68.384 1.00 43.62 C -ATOM 7429 O PRO B 421 59.530 19.120 67.931 1.00 42.47 O -ATOM 7430 CB PRO B 421 59.878 15.723 67.619 1.00 44.86 C -ATOM 7431 CG PRO B 421 60.340 14.549 68.418 1.00 45.77 C -ATOM 7432 CD PRO B 421 59.844 14.877 69.791 1.00 44.12 C -ATOM 0 HA PRO B 421 61.178 17.360 68.306 1.00 45.10 H new -ATOM 0 HB2 PRO B 421 58.803 15.665 67.392 1.00 44.86 H new -ATOM 0 HB3 PRO B 421 60.406 15.795 66.657 1.00 44.86 H new -ATOM 0 HG2 PRO B 421 59.915 13.606 68.043 1.00 45.77 H new -ATOM 0 HG3 PRO B 421 61.434 14.441 68.393 1.00 45.77 H new -ATOM 0 HD2 PRO B 421 58.773 14.657 69.907 1.00 44.12 H new -ATOM 0 HD3 PRO B 421 60.375 14.309 70.569 1.00 44.12 H new -ATOM 7433 N THR B 422 57.932 17.773 68.767 1.00 43.06 N -ATOM 7434 CA THR B 422 56.868 18.773 68.674 1.00 43.66 C -ATOM 7435 C THR B 422 57.173 19.997 69.547 1.00 44.12 C -ATOM 7436 O THR B 422 56.903 21.135 69.155 1.00 44.48 O -ATOM 7437 CB THR B 422 55.491 18.186 69.095 1.00 44.88 C -ATOM 7438 OG1 THR B 422 55.095 17.150 68.180 1.00 44.61 O -ATOM 7439 CG2 THR B 422 54.418 19.279 69.098 1.00 44.14 C -ATOM 0 H THR B 422 57.638 16.892 69.137 1.00 43.06 H new -ATOM 0 HA THR B 422 56.821 19.080 67.619 1.00 43.66 H new -ATOM 0 HB THR B 422 55.592 17.771 70.109 1.00 44.88 H new -ATOM 0 HG1 THR B 422 55.419 16.266 68.517 1.00 44.61 H new -ATOM 0 HG21 THR B 422 53.453 18.845 69.398 1.00 44.14 H new -ATOM 0 HG22 THR B 422 54.701 20.069 69.809 1.00 44.14 H new -ATOM 0 HG23 THR B 422 54.329 19.709 68.089 1.00 44.14 H new -ATOM 7440 N LEU B 423 57.751 19.772 70.723 1.00 42.49 N -ATOM 7441 CA LEU B 423 58.067 20.890 71.599 1.00 42.20 C -ATOM 7442 C LEU B 423 59.151 21.741 70.982 1.00 43.93 C -ATOM 7443 O LEU B 423 59.054 22.974 70.980 1.00 44.74 O -ATOM 7444 CB LEU B 423 58.539 20.407 72.983 1.00 41.89 C -ATOM 7445 CG LEU B 423 57.500 20.023 74.037 1.00 39.78 C -ATOM 7446 CD1 LEU B 423 58.178 19.257 75.148 1.00 42.38 C -ATOM 7447 CD2 LEU B 423 56.826 21.275 74.582 1.00 38.99 C -ATOM 0 H LEU B 423 57.999 18.870 71.076 1.00 42.49 H new -ATOM 0 HA LEU B 423 57.148 21.480 71.726 1.00 42.20 H new -ATOM 0 HB2 LEU B 423 59.187 19.533 72.824 1.00 41.89 H new -ATOM 0 HB3 LEU B 423 59.168 21.200 73.413 1.00 41.89 H new -ATOM 0 HG LEU B 423 56.728 19.386 73.582 1.00 39.78 H new -ATOM 0 HD11 LEU B 423 57.434 18.978 75.909 1.00 42.38 H new -ATOM 0 HD12 LEU B 423 58.640 18.347 74.738 1.00 42.38 H new -ATOM 0 HD13 LEU B 423 58.954 19.887 75.608 1.00 42.38 H new -ATOM 0 HD21 LEU B 423 56.080 20.991 75.339 1.00 38.99 H new -ATOM 0 HD22 LEU B 423 57.582 21.929 75.040 1.00 38.99 H new -ATOM 0 HD23 LEU B 423 56.328 21.811 73.761 1.00 38.99 H new -ATOM 7448 N VAL B 424 60.192 21.087 70.467 1.00 43.20 N -ATOM 7449 CA VAL B 424 61.299 21.813 69.871 1.00 42.83 C -ATOM 7450 C VAL B 424 60.829 22.667 68.704 1.00 42.88 C -ATOM 7451 O VAL B 424 61.200 23.835 68.609 1.00 41.19 O -ATOM 7452 CB VAL B 424 62.420 20.868 69.386 1.00 44.35 C -ATOM 7453 CG1 VAL B 424 63.492 21.678 68.650 1.00 44.44 C -ATOM 7454 CG2 VAL B 424 63.060 20.152 70.581 1.00 44.99 C -ATOM 0 H VAL B 424 60.285 20.091 70.453 1.00 43.20 H new -ATOM 0 HA VAL B 424 61.706 22.461 70.661 1.00 42.83 H new -ATOM 0 HB VAL B 424 61.986 20.121 68.706 1.00 44.35 H new -ATOM 0 HG11 VAL B 424 64.290 21.004 68.305 1.00 44.44 H new -ATOM 0 HG12 VAL B 424 63.040 22.184 67.784 1.00 44.44 H new -ATOM 0 HG13 VAL B 424 63.917 22.429 69.332 1.00 44.44 H new -ATOM 0 HG21 VAL B 424 63.856 19.482 70.224 1.00 44.99 H new -ATOM 0 HG22 VAL B 424 63.488 20.896 71.269 1.00 44.99 H new -ATOM 0 HG23 VAL B 424 62.295 19.563 71.109 1.00 44.99 H new -ATOM 7455 N GLU B 425 60.009 22.099 67.823 1.00 41.66 N -ATOM 7456 CA GLU B 425 59.520 22.869 66.686 1.00 45.04 C -ATOM 7457 C GLU B 425 58.597 24.055 67.064 1.00 43.53 C -ATOM 7458 O GLU B 425 58.779 25.185 66.582 1.00 40.57 O -ATOM 7459 CB GLU B 425 58.787 21.966 65.701 1.00 48.06 C -ATOM 7460 CG GLU B 425 58.110 22.774 64.609 1.00 56.05 C -ATOM 7461 CD GLU B 425 57.390 21.927 63.600 1.00 60.93 C -ATOM 7462 OE1 GLU B 425 56.743 20.934 64.005 1.00 63.61 O -ATOM 7463 OE2 GLU B 425 57.460 22.267 62.397 1.00 65.82 O -ATOM 0 H GLU B 425 59.684 21.155 67.871 1.00 41.66 H new -ATOM 0 HA GLU B 425 60.421 23.301 66.227 1.00 45.04 H new -ATOM 0 HB2 GLU B 425 59.498 21.259 65.249 1.00 48.06 H new -ATOM 0 HB3 GLU B 425 58.035 21.368 66.237 1.00 48.06 H new -ATOM 0 HG2 GLU B 425 57.394 23.471 65.069 1.00 56.05 H new -ATOM 0 HG3 GLU B 425 58.866 23.384 64.092 1.00 56.05 H new -ATOM 7464 N VAL B 426 57.605 23.786 67.910 1.00 42.48 N -ATOM 7465 CA VAL B 426 56.667 24.813 68.341 1.00 39.49 C -ATOM 7466 C VAL B 426 57.423 25.919 69.061 1.00 40.64 C -ATOM 7467 O VAL B 426 57.189 27.106 68.822 1.00 41.58 O -ATOM 7468 CB VAL B 426 55.576 24.196 69.240 1.00 38.73 C -ATOM 7469 CG1 VAL B 426 54.837 25.268 70.029 1.00 38.73 C -ATOM 7470 CG2 VAL B 426 54.604 23.410 68.368 1.00 34.12 C -ATOM 0 H VAL B 426 57.436 22.882 68.302 1.00 42.48 H new -ATOM 0 HA VAL B 426 56.166 25.249 67.464 1.00 39.49 H new -ATOM 0 HB VAL B 426 56.052 23.523 69.968 1.00 38.73 H new -ATOM 0 HG11 VAL B 426 54.068 24.796 70.658 1.00 38.73 H new -ATOM 0 HG12 VAL B 426 55.550 25.811 70.667 1.00 38.73 H new -ATOM 0 HG13 VAL B 426 54.359 25.972 69.333 1.00 38.73 H new -ATOM 0 HG21 VAL B 426 53.821 22.965 69.000 1.00 34.12 H new -ATOM 0 HG22 VAL B 426 54.142 24.085 67.633 1.00 34.12 H new -ATOM 0 HG23 VAL B 426 55.147 22.611 67.841 1.00 34.12 H new -ATOM 7471 N SER B 427 58.380 25.545 69.895 1.00 39.76 N -ATOM 7472 CA SER B 427 59.128 26.553 70.626 1.00 40.43 C -ATOM 7473 C SER B 427 59.956 27.459 69.748 1.00 41.45 C -ATOM 7474 O SER B 427 59.937 28.668 69.934 1.00 41.31 O -ATOM 7475 CB SER B 427 60.023 25.897 71.671 1.00 39.46 C -ATOM 7476 OG SER B 427 59.227 25.295 72.668 1.00 39.46 O -ATOM 0 H SER B 427 58.646 24.598 70.076 1.00 39.76 H new -ATOM 0 HA SER B 427 58.374 27.190 71.111 1.00 40.43 H new -ATOM 0 HB2 SER B 427 60.666 25.142 71.196 1.00 39.46 H new -ATOM 0 HB3 SER B 427 60.688 26.648 72.122 1.00 39.46 H new -ATOM 0 HG SER B 427 58.974 24.371 72.381 1.00 39.46 H new -ATOM 7477 N ARG B 428 60.705 26.881 68.809 1.00 42.99 N -ATOM 7478 CA ARG B 428 61.526 27.687 67.914 1.00 43.35 C -ATOM 7479 C ARG B 428 60.606 28.619 67.147 1.00 42.33 C -ATOM 7480 O ARG B 428 60.931 29.779 66.945 1.00 43.44 O -ATOM 7481 CB ARG B 428 62.280 26.835 66.886 1.00 46.39 C -ATOM 7482 CG ARG B 428 62.944 25.578 67.392 1.00 48.45 C -ATOM 7483 CD ARG B 428 63.927 25.078 66.349 1.00 49.02 C -ATOM 7484 NE ARG B 428 65.135 25.883 66.423 1.00 52.17 N -ATOM 7485 CZ ARG B 428 65.803 26.339 65.380 1.00 51.58 C -ATOM 7486 NH1 ARG B 428 65.384 26.063 64.154 1.00 53.72 N -ATOM 7487 NH2 ARG B 428 66.875 27.091 65.576 1.00 54.30 N -ATOM 0 H ARG B 428 60.758 25.894 68.655 1.00 42.99 H new -ATOM 0 HA ARG B 428 62.264 28.226 68.526 1.00 43.35 H new -ATOM 0 HB2 ARG B 428 61.573 26.552 66.092 1.00 46.39 H new -ATOM 0 HB3 ARG B 428 63.052 27.465 66.420 1.00 46.39 H new -ATOM 0 HG2 ARG B 428 63.466 25.780 68.339 1.00 48.45 H new -ATOM 0 HG3 ARG B 428 62.187 24.807 67.600 1.00 48.45 H new -ATOM 0 HD2 ARG B 428 64.164 24.018 66.525 1.00 49.02 H new -ATOM 0 HD3 ARG B 428 63.484 25.146 65.344 1.00 49.02 H new -ATOM 0 HE ARG B 428 65.486 26.108 67.332 1.00 52.17 H new -ATOM 0 HH11 ARG B 428 64.562 25.510 64.019 1.00 53.72 H new -ATOM 0 HH12 ARG B 428 65.890 26.408 63.363 1.00 53.72 H new -ATOM 0 HH21 ARG B 428 67.170 27.308 66.506 1.00 54.30 H new -ATOM 0 HH22 ARG B 428 67.389 27.442 64.794 1.00 54.30 H new -ATOM 7488 N ASN B 429 59.470 28.100 66.693 1.00 41.87 N -ATOM 7489 CA ASN B 429 58.517 28.926 65.955 1.00 43.41 C -ATOM 7490 C ASN B 429 57.970 30.066 66.821 1.00 43.15 C -ATOM 7491 O ASN B 429 57.862 31.199 66.355 1.00 43.92 O -ATOM 7492 CB ASN B 429 57.362 28.077 65.422 1.00 44.47 C -ATOM 7493 CG ASN B 429 57.780 27.208 64.260 1.00 44.52 C -ATOM 7494 OD1 ASN B 429 58.774 27.489 63.608 1.00 46.37 O -ATOM 7495 ND2 ASN B 429 57.018 26.158 63.987 1.00 44.69 N -ATOM 0 H ASN B 429 59.194 27.147 66.817 1.00 41.87 H new -ATOM 0 HA ASN B 429 59.058 29.369 65.106 1.00 43.41 H new -ATOM 0 HB2 ASN B 429 56.973 27.442 66.231 1.00 44.47 H new -ATOM 0 HB3 ASN B 429 56.540 28.736 65.107 1.00 44.47 H new -ATOM 0 HD21 ASN B 429 57.249 25.559 63.220 1.00 44.69 H new -ATOM 0 HD22 ASN B 429 56.213 25.965 64.548 1.00 44.69 H new -ATOM 7496 N LEU B 430 57.639 29.766 68.076 1.00 41.73 N -ATOM 7497 CA LEU B 430 57.134 30.781 68.988 1.00 40.99 C -ATOM 7498 C LEU B 430 58.220 31.821 69.165 1.00 42.92 C -ATOM 7499 O LEU B 430 57.940 33.015 69.227 1.00 41.04 O -ATOM 7500 CB LEU B 430 56.802 30.183 70.359 1.00 40.81 C -ATOM 7501 CG LEU B 430 55.538 29.349 70.579 1.00 40.39 C -ATOM 7502 CD1 LEU B 430 55.567 28.806 72.000 1.00 39.51 C -ATOM 7503 CD2 LEU B 430 54.294 30.186 70.358 1.00 37.75 C -ATOM 0 H LEU B 430 57.711 28.850 68.471 1.00 41.73 H new -ATOM 0 HA LEU B 430 56.214 31.216 68.570 1.00 40.99 H new -ATOM 0 HB2 LEU B 430 57.656 29.553 70.649 1.00 40.81 H new -ATOM 0 HB3 LEU B 430 56.762 31.019 71.072 1.00 40.81 H new -ATOM 0 HG LEU B 430 55.511 28.519 69.857 1.00 40.39 H new -ATOM 0 HD11 LEU B 430 54.666 28.202 72.181 1.00 39.51 H new -ATOM 0 HD12 LEU B 430 56.461 28.180 72.136 1.00 39.51 H new -ATOM 0 HD13 LEU B 430 55.595 29.643 72.713 1.00 39.51 H new -ATOM 0 HD21 LEU B 430 53.400 29.566 70.522 1.00 37.75 H new -ATOM 0 HD22 LEU B 430 54.289 31.029 71.064 1.00 37.75 H new -ATOM 0 HD23 LEU B 430 54.289 30.571 69.328 1.00 37.75 H new -ATOM 7504 N GLY B 431 59.470 31.363 69.236 1.00 43.37 N -ATOM 7505 CA GLY B 431 60.581 32.282 69.414 1.00 44.18 C -ATOM 7506 C GLY B 431 60.776 33.260 68.266 1.00 45.73 C -ATOM 7507 O GLY B 431 61.329 34.346 68.453 1.00 45.61 O -ATOM 0 H GLY B 431 59.725 30.398 69.175 1.00 43.37 H new -ATOM 0 HA2 GLY B 431 60.425 32.851 70.342 1.00 44.18 H new -ATOM 0 HA3 GLY B 431 61.505 31.700 69.545 1.00 44.18 H new -ATOM 7508 N LYS B 432 60.315 32.891 67.075 1.00 45.72 N -ATOM 7509 CA LYS B 432 60.479 33.757 65.922 1.00 48.06 C -ATOM 7510 C LYS B 432 59.574 34.988 65.909 1.00 49.07 C -ATOM 7511 O LYS B 432 59.734 35.855 65.059 1.00 47.91 O -ATOM 7512 CB LYS B 432 60.276 32.953 64.641 1.00 49.69 C -ATOM 7513 CG LYS B 432 61.378 31.948 64.385 1.00 52.34 C -ATOM 7514 CD LYS B 432 61.167 31.226 63.074 1.00 57.01 C -ATOM 7515 CE LYS B 432 62.366 30.357 62.727 1.00 60.09 C -ATOM 7516 NZ LYS B 432 62.219 29.760 61.363 1.00 62.29 N -ATOM 0 H LYS B 432 59.842 32.029 66.892 1.00 45.72 H new -ATOM 0 HA LYS B 432 61.506 34.146 65.988 1.00 48.06 H new -ATOM 0 HB2 LYS B 432 59.313 32.425 64.697 1.00 49.69 H new -ATOM 0 HB3 LYS B 432 60.215 33.645 63.788 1.00 49.69 H new -ATOM 0 HG2 LYS B 432 62.351 32.462 64.371 1.00 52.34 H new -ATOM 0 HG3 LYS B 432 61.411 31.218 65.207 1.00 52.34 H new -ATOM 0 HD2 LYS B 432 60.264 30.602 63.137 1.00 57.01 H new -ATOM 0 HD3 LYS B 432 60.997 31.959 62.271 1.00 57.01 H new -ATOM 0 HE2 LYS B 432 63.285 30.959 62.771 1.00 60.09 H new -ATOM 0 HE3 LYS B 432 62.471 29.555 63.473 1.00 60.09 H new -ATOM 0 HZ1 LYS B 432 63.018 29.194 61.158 1.00 62.29 H new -ATOM 0 HZ2 LYS B 432 61.394 29.195 61.333 1.00 62.29 H new -ATOM 0 HZ3 LYS B 432 62.146 30.491 60.685 1.00 62.29 H new -ATOM 7517 N VAL B 433 58.620 35.067 66.836 1.00 49.89 N -ATOM 7518 CA VAL B 433 57.736 36.221 66.885 1.00 49.85 C -ATOM 7519 C VAL B 433 58.641 37.374 67.233 1.00 48.80 C -ATOM 7520 O VAL B 433 58.463 38.477 66.745 1.00 48.95 O -ATOM 7521 CB VAL B 433 56.649 36.109 67.991 1.00 52.43 C -ATOM 7522 CG1 VAL B 433 55.589 37.209 67.808 1.00 50.13 C -ATOM 7523 CG2 VAL B 433 55.989 34.758 67.939 1.00 54.05 C -ATOM 0 H VAL B 433 58.448 34.372 67.535 1.00 49.89 H new -ATOM 0 HA VAL B 433 57.201 36.326 65.930 1.00 49.85 H new -ATOM 0 HB VAL B 433 57.134 36.235 68.970 1.00 52.43 H new -ATOM 0 HG11 VAL B 433 54.827 37.119 68.596 1.00 50.13 H new -ATOM 0 HG12 VAL B 433 56.069 38.196 67.874 1.00 50.13 H new -ATOM 0 HG13 VAL B 433 55.112 37.099 66.823 1.00 50.13 H new -ATOM 0 HG21 VAL B 433 55.223 34.693 68.726 1.00 54.05 H new -ATOM 0 HG22 VAL B 433 55.516 34.618 66.956 1.00 54.05 H new -ATOM 0 HG23 VAL B 433 56.744 33.974 68.097 1.00 54.05 H new -ATOM 7524 N GLY B 434 59.632 37.100 68.073 1.00 48.85 N -ATOM 7525 CA GLY B 434 60.562 38.136 68.482 1.00 48.51 C -ATOM 7526 C GLY B 434 61.131 38.897 67.297 1.00 49.03 C -ATOM 7527 O GLY B 434 60.989 40.116 67.190 1.00 48.55 O -ATOM 0 H GLY B 434 59.805 36.199 68.470 1.00 48.85 H new -ATOM 0 HA2 GLY B 434 60.051 38.839 69.156 1.00 48.51 H new -ATOM 0 HA3 GLY B 434 61.385 37.683 69.054 1.00 48.51 H new -ATOM 7528 N SER B 435 61.770 38.177 66.389 1.00 48.58 N -ATOM 7529 CA SER B 435 62.362 38.822 65.232 1.00 50.27 C -ATOM 7530 C SER B 435 61.350 39.368 64.221 1.00 49.21 C -ATOM 7531 O SER B 435 61.574 40.413 63.628 1.00 48.01 O -ATOM 7532 CB SER B 435 63.344 37.861 64.548 1.00 50.02 C -ATOM 7533 OG SER B 435 62.810 36.547 64.501 1.00 52.80 O -ATOM 0 H SER B 435 61.888 37.185 66.429 1.00 48.58 H new -ATOM 0 HA SER B 435 62.893 39.706 65.614 1.00 50.27 H new -ATOM 0 HB2 SER B 435 63.558 38.212 63.528 1.00 50.02 H new -ATOM 0 HB3 SER B 435 64.299 37.855 65.093 1.00 50.02 H new -ATOM 0 HG SER B 435 63.547 35.883 64.624 1.00 52.80 H new -ATOM 7534 N LYS B 436 60.230 38.688 64.040 1.00 50.12 N -ATOM 7535 CA LYS B 436 59.237 39.148 63.075 1.00 52.54 C -ATOM 7536 C LYS B 436 58.313 40.286 63.547 1.00 52.08 C -ATOM 7537 O LYS B 436 57.751 41.017 62.724 1.00 52.06 O -ATOM 7538 CB LYS B 436 58.389 37.955 62.615 1.00 54.04 C -ATOM 7539 CG LYS B 436 57.246 38.303 61.675 1.00 58.58 C -ATOM 7540 CD LYS B 436 56.639 37.040 61.062 1.00 62.05 C -ATOM 7541 CE LYS B 436 55.454 37.357 60.134 1.00 63.90 C -ATOM 7542 NZ LYS B 436 54.224 37.771 60.879 1.00 64.71 N -ATOM 0 H LYS B 436 59.990 37.848 64.527 1.00 50.12 H new -ATOM 0 HA LYS B 436 59.820 39.585 62.251 1.00 52.54 H new -ATOM 0 HB2 LYS B 436 59.046 37.229 62.115 1.00 54.04 H new -ATOM 0 HB3 LYS B 436 57.974 37.456 63.503 1.00 54.04 H new -ATOM 0 HG2 LYS B 436 56.471 38.859 62.223 1.00 58.58 H new -ATOM 0 HG3 LYS B 436 57.611 38.965 60.876 1.00 58.58 H new -ATOM 0 HD2 LYS B 436 57.413 36.501 60.495 1.00 62.05 H new -ATOM 0 HD3 LYS B 436 56.303 36.369 61.866 1.00 62.05 H new -ATOM 0 HE2 LYS B 436 55.743 38.160 59.440 1.00 63.90 H new -ATOM 0 HE3 LYS B 436 55.226 36.471 59.524 1.00 63.90 H new -ATOM 0 HZ1 LYS B 436 53.489 37.964 60.229 1.00 64.71 H new -ATOM 0 HZ2 LYS B 436 53.941 37.033 61.492 1.00 64.71 H new -ATOM 0 HZ3 LYS B 436 54.419 38.593 61.415 1.00 64.71 H new -ATOM 7543 N CYS B 437 58.171 40.470 64.853 1.00 51.26 N -ATOM 7544 CA CYS B 437 57.256 41.496 65.337 1.00 51.00 C -ATOM 7545 C CYS B 437 57.817 42.600 66.192 1.00 52.98 C -ATOM 7546 O CYS B 437 57.438 43.758 66.049 1.00 54.11 O -ATOM 7547 CB CYS B 437 56.124 40.851 66.119 1.00 46.24 C -ATOM 7548 SG CYS B 437 55.046 39.776 65.152 1.00 47.03 S -ATOM 0 H CYS B 437 58.650 39.952 65.562 1.00 51.26 H new -ATOM 0 HA CYS B 437 56.939 41.986 64.405 1.00 51.00 H new -ATOM 0 HB2 CYS B 437 56.556 40.266 66.944 1.00 46.24 H new -ATOM 0 HB3 CYS B 437 55.513 41.645 66.573 1.00 46.24 H new -ATOM 7549 N CYS B 438 58.702 42.247 67.105 1.00 55.19 N -ATOM 7550 CA CYS B 438 59.244 43.241 68.003 1.00 56.28 C -ATOM 7551 C CYS B 438 59.856 44.468 67.362 1.00 58.66 C -ATOM 7552 O CYS B 438 59.928 45.522 67.993 1.00 60.87 O -ATOM 7553 CB CYS B 438 60.248 42.586 68.935 1.00 54.83 C -ATOM 7554 SG CYS B 438 59.476 41.311 69.975 1.00 53.29 S -ATOM 0 H CYS B 438 59.046 41.318 67.239 1.00 55.19 H new -ATOM 0 HA CYS B 438 58.372 43.631 68.548 1.00 56.28 H new -ATOM 0 HB2 CYS B 438 61.058 42.135 68.343 1.00 54.83 H new -ATOM 0 HB3 CYS B 438 60.707 43.353 69.576 1.00 54.83 H new -ATOM 7555 N LYS B 439 60.298 44.353 66.118 1.00 60.33 N -ATOM 7556 CA LYS B 439 60.908 45.502 65.460 1.00 62.69 C -ATOM 7557 C LYS B 439 59.854 46.606 65.365 1.00 64.32 C -ATOM 7558 O LYS B 439 60.133 47.768 65.665 1.00 65.65 O -ATOM 7559 CB LYS B 439 61.380 45.125 64.061 1.00 61.99 C -ATOM 0 H LYS B 439 60.250 43.520 65.567 1.00 60.33 H new -ATOM 0 HA LYS B 439 61.779 45.845 66.037 1.00 62.69 H new -ATOM 7560 N HIS B 440 58.642 46.226 64.968 1.00 65.25 N -ATOM 7561 CA HIS B 440 57.547 47.161 64.823 1.00 67.39 C -ATOM 7562 C HIS B 440 57.402 48.103 66.021 1.00 69.12 C -ATOM 7563 O HIS B 440 57.937 47.849 67.090 1.00 68.98 O -ATOM 7564 CB HIS B 440 56.229 46.393 64.595 1.00 67.33 C -ATOM 7565 CG HIS B 440 56.189 45.646 63.303 1.00 66.96 C -ATOM 7566 ND1 HIS B 440 56.440 46.250 62.091 1.00 67.80 N -ATOM 7567 CD2 HIS B 440 55.983 44.336 63.038 1.00 68.12 C -ATOM 7568 CE1 HIS B 440 56.398 45.341 61.134 1.00 68.35 C -ATOM 7569 NE2 HIS B 440 56.123 44.171 61.682 1.00 68.33 N -ATOM 0 H HIS B 440 58.404 45.281 64.745 1.00 65.25 H new -ATOM 0 HA HIS B 440 57.776 47.789 63.950 1.00 67.39 H new -ATOM 0 HB2 HIS B 440 56.079 45.685 65.423 1.00 67.33 H new -ATOM 0 HB3 HIS B 440 55.390 47.104 64.624 1.00 67.33 H new -ATOM 0 HD2 HIS B 440 55.748 43.550 63.771 1.00 68.12 H new -ATOM 0 HE1 HIS B 440 56.564 45.527 60.063 1.00 68.35 H new -ATOM 0 HE2 HIS B 440 56.032 43.306 61.189 1.00 68.33 H new -ATOM 7570 N PRO B 441 56.694 49.237 65.841 1.00 70.40 N -ATOM 7571 CA PRO B 441 56.475 50.209 66.921 1.00 70.44 C -ATOM 7572 C PRO B 441 55.209 49.814 67.668 1.00 70.44 C -ATOM 7573 O PRO B 441 54.275 49.288 67.059 1.00 70.23 O -ATOM 7574 CB PRO B 441 56.257 51.548 66.194 1.00 71.11 C -ATOM 7575 CG PRO B 441 56.593 51.255 64.751 1.00 73.55 C -ATOM 7576 CD PRO B 441 56.249 49.819 64.572 1.00 72.27 C -ATOM 0 HA PRO B 441 57.304 50.260 67.642 1.00 70.44 H new -ATOM 0 HB2 PRO B 441 55.219 51.897 66.301 1.00 71.11 H new -ATOM 0 HB3 PRO B 441 56.905 52.336 66.604 1.00 71.11 H new -ATOM 0 HG2 PRO B 441 56.014 51.894 64.067 1.00 73.55 H new -ATOM 0 HG3 PRO B 441 57.657 51.441 64.542 1.00 73.55 H new -ATOM 0 HD2 PRO B 441 55.171 49.671 64.407 1.00 72.27 H new -ATOM 0 HD3 PRO B 441 56.770 49.375 63.711 1.00 72.27 H new -ATOM 7577 N GLU B 442 55.175 50.077 68.969 1.00 69.39 N -ATOM 7578 CA GLU B 442 54.027 49.737 69.807 1.00 70.15 C -ATOM 7579 C GLU B 442 52.683 49.589 69.081 1.00 69.50 C -ATOM 7580 O GLU B 442 51.907 48.679 69.377 1.00 69.64 O -ATOM 7581 CB GLU B 442 53.887 50.779 70.913 1.00 70.70 C -ATOM 0 H GLU B 442 55.923 50.521 69.463 1.00 69.39 H new -ATOM 0 HA GLU B 442 54.250 48.734 70.201 1.00 70.15 H new -ATOM 7582 N ALA B 443 52.412 50.479 68.132 1.00 68.37 N -ATOM 7583 CA ALA B 443 51.151 50.464 67.392 1.00 66.98 C -ATOM 7584 C ALA B 443 50.876 49.242 66.519 1.00 65.53 C -ATOM 7585 O ALA B 443 49.714 48.896 66.287 1.00 64.56 O -ATOM 7586 CB ALA B 443 51.047 51.726 66.537 1.00 67.52 C -ATOM 0 H ALA B 443 53.039 51.209 67.860 1.00 68.37 H new -ATOM 0 HA ALA B 443 50.381 50.419 68.176 1.00 66.98 H new -ATOM 0 HB1 ALA B 443 50.098 51.715 65.980 1.00 67.52 H new -ATOM 0 HB2 ALA B 443 51.080 52.613 67.186 1.00 67.52 H new -ATOM 0 HB3 ALA B 443 51.887 51.760 65.828 1.00 67.52 H new -ATOM 7587 N LYS B 444 51.927 48.601 66.015 1.00 63.72 N -ATOM 7588 CA LYS B 444 51.737 47.441 65.153 1.00 61.18 C -ATOM 7589 C LYS B 444 52.129 46.115 65.781 1.00 57.66 C -ATOM 7590 O LYS B 444 51.897 45.057 65.201 1.00 56.42 O -ATOM 7591 CB LYS B 444 52.512 47.623 63.853 1.00 63.05 C -ATOM 7592 CG LYS B 444 51.786 48.446 62.810 1.00 65.28 C -ATOM 7593 CD LYS B 444 52.446 48.268 61.451 1.00 68.24 C -ATOM 7594 CE LYS B 444 51.429 48.331 60.318 1.00 68.99 C -ATOM 7595 NZ LYS B 444 52.063 48.055 58.990 1.00 70.37 N -ATOM 0 H LYS B 444 52.880 48.854 66.181 1.00 63.72 H new -ATOM 0 HA LYS B 444 50.654 47.390 64.969 1.00 61.18 H new -ATOM 0 HB2 LYS B 444 53.476 48.103 64.078 1.00 63.05 H new -ATOM 0 HB3 LYS B 444 52.737 46.632 63.431 1.00 63.05 H new -ATOM 0 HG2 LYS B 444 50.731 48.138 62.758 1.00 65.28 H new -ATOM 0 HG3 LYS B 444 51.798 49.508 63.096 1.00 65.28 H new -ATOM 0 HD2 LYS B 444 53.206 49.050 61.306 1.00 68.24 H new -ATOM 0 HD3 LYS B 444 52.970 47.301 61.421 1.00 68.24 H new -ATOM 0 HE2 LYS B 444 50.628 47.600 60.502 1.00 68.99 H new -ATOM 0 HE3 LYS B 444 50.959 49.325 60.301 1.00 68.99 H new -ATOM 0 HZ1 LYS B 444 51.369 48.104 58.272 1.00 70.37 H new -ATOM 0 HZ2 LYS B 444 52.775 48.735 58.812 1.00 70.37 H new -ATOM 0 HZ3 LYS B 444 52.469 47.141 58.998 1.00 70.37 H new -ATOM 7596 N ARG B 445 52.708 46.166 66.969 1.00 55.71 N -ATOM 7597 CA ARG B 445 53.145 44.948 67.640 1.00 54.45 C -ATOM 7598 C ARG B 445 52.103 43.890 67.939 1.00 53.63 C -ATOM 7599 O ARG B 445 52.324 42.708 67.677 1.00 54.38 O -ATOM 7600 CB ARG B 445 53.847 45.287 68.943 1.00 52.65 C -ATOM 7601 CG ARG B 445 55.223 45.798 68.762 1.00 52.52 C -ATOM 7602 CD ARG B 445 55.929 45.838 70.076 1.00 55.50 C -ATOM 7603 NE ARG B 445 57.231 46.460 69.920 1.00 59.00 N -ATOM 7604 CZ ARG B 445 58.120 46.590 70.894 1.00 61.39 C -ATOM 7605 NH1 ARG B 445 57.852 46.139 72.118 1.00 60.35 N -ATOM 7606 NH2 ARG B 445 59.284 47.170 70.634 1.00 63.84 N -ATOM 0 H ARG B 445 52.883 47.010 67.476 1.00 55.71 H new -ATOM 0 HA ARG B 445 53.808 44.493 66.889 1.00 54.45 H new -ATOM 0 HB2 ARG B 445 53.254 46.040 69.483 1.00 52.65 H new -ATOM 0 HB3 ARG B 445 53.880 44.388 69.576 1.00 52.65 H new -ATOM 0 HG2 ARG B 445 55.773 45.154 68.060 1.00 52.52 H new -ATOM 0 HG3 ARG B 445 55.194 46.805 68.320 1.00 52.52 H new -ATOM 0 HD2 ARG B 445 55.330 46.400 70.807 1.00 55.50 H new -ATOM 0 HD3 ARG B 445 56.045 44.818 70.471 1.00 55.50 H new -ATOM 0 HE ARG B 445 57.473 46.814 69.017 1.00 59.00 H new -ATOM 0 HH11 ARG B 445 56.975 45.698 72.308 1.00 60.35 H new -ATOM 0 HH12 ARG B 445 58.528 46.241 72.848 1.00 60.35 H new -ATOM 0 HH21 ARG B 445 59.482 47.503 69.712 1.00 63.84 H new -ATOM 0 HH22 ARG B 445 59.964 47.274 71.360 1.00 63.84 H new -ATOM 7607 N MET B 446 50.975 44.323 68.492 1.00 52.26 N -ATOM 7608 CA MET B 446 49.897 43.421 68.883 1.00 51.41 C -ATOM 7609 C MET B 446 49.268 42.553 67.790 1.00 49.72 C -ATOM 7610 O MET B 446 49.072 41.359 67.988 1.00 47.56 O -ATOM 7611 CB MET B 446 48.825 44.199 69.652 1.00 53.93 C -ATOM 7612 CG MET B 446 47.606 43.378 69.957 1.00 57.06 C -ATOM 7613 SD MET B 446 46.710 43.856 71.404 1.00 60.29 S -ATOM 7614 CE MET B 446 45.741 42.361 71.559 1.00 62.79 C -ATOM 0 H MET B 446 50.786 45.287 68.678 1.00 52.26 H new -ATOM 0 HA MET B 446 50.393 42.676 69.522 1.00 51.41 H new -ATOM 0 HB2 MET B 446 49.255 44.570 70.594 1.00 53.93 H new -ATOM 0 HB3 MET B 446 48.528 45.081 69.065 1.00 53.93 H new -ATOM 0 HG2 MET B 446 46.927 43.427 69.093 1.00 57.06 H new -ATOM 0 HG3 MET B 446 47.911 42.327 70.067 1.00 57.06 H new -ATOM 0 HE1 MET B 446 45.080 42.441 72.435 1.00 62.79 H new -ATOM 0 HE2 MET B 446 45.133 42.222 70.653 1.00 62.79 H new -ATOM 0 HE3 MET B 446 46.413 41.499 71.685 1.00 62.79 H new -ATOM 7615 N PRO B 447 48.925 43.131 66.633 1.00 50.27 N -ATOM 7616 CA PRO B 447 48.330 42.315 65.571 1.00 48.95 C -ATOM 7617 C PRO B 447 49.383 41.333 65.101 1.00 46.66 C -ATOM 7618 O PRO B 447 49.106 40.155 64.900 1.00 47.83 O -ATOM 7619 CB PRO B 447 48.004 43.316 64.465 1.00 49.78 C -ATOM 7620 CG PRO B 447 48.033 44.623 65.142 1.00 53.08 C -ATOM 7621 CD PRO B 447 49.048 44.531 66.222 1.00 53.75 C -ATOM 0 HA PRO B 447 47.439 41.749 65.882 1.00 48.95 H new -ATOM 0 HB2 PRO B 447 48.741 43.269 63.650 1.00 49.78 H new -ATOM 0 HB3 PRO B 447 47.018 43.116 64.019 1.00 49.78 H new -ATOM 0 HG2 PRO B 447 48.291 45.423 64.433 1.00 53.08 H new -ATOM 0 HG3 PRO B 447 47.044 44.868 65.557 1.00 53.08 H new -ATOM 0 HD2 PRO B 447 50.059 44.767 65.859 1.00 53.75 H new -ATOM 0 HD3 PRO B 447 48.834 45.224 67.049 1.00 53.75 H new -ATOM 7622 N CYS B 448 50.603 41.832 64.929 1.00 43.95 N -ATOM 7623 CA CYS B 448 51.711 40.997 64.469 1.00 42.67 C -ATOM 7624 C CYS B 448 51.953 39.807 65.395 1.00 40.75 C -ATOM 7625 O CYS B 448 51.849 38.660 64.971 1.00 40.43 O -ATOM 7626 CB CYS B 448 52.991 41.834 64.359 1.00 43.44 C -ATOM 7627 SG CYS B 448 54.428 40.978 63.627 1.00 47.08 S -ATOM 0 H CYS B 448 50.846 42.787 65.097 1.00 43.95 H new -ATOM 0 HA CYS B 448 51.437 40.603 63.479 1.00 42.67 H new -ATOM 0 HB2 CYS B 448 52.773 42.728 63.757 1.00 43.44 H new -ATOM 0 HB3 CYS B 448 53.268 42.183 65.365 1.00 43.44 H new -ATOM 7628 N ALA B 449 52.231 40.091 66.666 1.00 38.81 N -ATOM 7629 CA ALA B 449 52.525 39.063 67.649 1.00 37.45 C -ATOM 7630 C ALA B 449 51.418 38.079 68.022 1.00 37.67 C -ATOM 7631 O ALA B 449 51.554 36.870 67.806 1.00 35.84 O -ATOM 7632 CB ALA B 449 53.078 39.715 68.900 1.00 35.10 C -ATOM 0 H ALA B 449 52.257 41.022 67.031 1.00 38.81 H new -ATOM 0 HA ALA B 449 53.257 38.420 67.138 1.00 37.45 H new -ATOM 0 HB1 ALA B 449 53.303 38.941 69.649 1.00 35.10 H new -ATOM 0 HB2 ALA B 449 53.999 40.263 68.652 1.00 35.10 H new -ATOM 0 HB3 ALA B 449 52.334 40.415 69.309 1.00 35.10 H new -ATOM 7633 N GLU B 450 50.315 38.580 68.563 1.00 38.96 N -ATOM 7634 CA GLU B 450 49.250 37.686 68.988 1.00 39.14 C -ATOM 7635 C GLU B 450 48.579 36.856 67.911 1.00 38.19 C -ATOM 7636 O GLU B 450 48.181 35.714 68.152 1.00 38.20 O -ATOM 7637 CB GLU B 450 48.185 38.441 69.777 1.00 39.73 C -ATOM 7638 CG GLU B 450 47.708 37.643 70.983 1.00 43.40 C -ATOM 7639 CD GLU B 450 46.500 38.246 71.656 1.00 45.29 C -ATOM 7640 OE1 GLU B 450 46.306 39.467 71.527 1.00 44.02 O -ATOM 7641 OE2 GLU B 450 45.760 37.490 72.324 1.00 46.23 O -ATOM 0 H GLU B 450 50.141 39.554 68.712 1.00 38.96 H new -ATOM 0 HA GLU B 450 49.780 36.956 69.618 1.00 39.14 H new -ATOM 0 HB2 GLU B 450 48.592 39.406 70.113 1.00 39.73 H new -ATOM 0 HB3 GLU B 450 47.330 38.663 69.121 1.00 39.73 H new -ATOM 0 HG2 GLU B 450 47.468 36.618 70.664 1.00 43.40 H new -ATOM 0 HG3 GLU B 450 48.528 37.570 71.713 1.00 43.40 H new -ATOM 7642 N ASP B 451 48.440 37.392 66.714 1.00 37.98 N -ATOM 7643 CA ASP B 451 47.796 36.588 65.694 1.00 36.81 C -ATOM 7644 C ASP B 451 48.761 35.541 65.158 1.00 35.30 C -ATOM 7645 O ASP B 451 48.354 34.452 64.781 1.00 35.33 O -ATOM 7646 CB ASP B 451 47.231 37.487 64.597 1.00 38.17 C -ATOM 7647 CG ASP B 451 45.996 38.265 65.079 1.00 42.17 C -ATOM 7648 OD1 ASP B 451 45.145 37.633 65.753 1.00 37.79 O -ATOM 7649 OD2 ASP B 451 45.876 39.486 64.789 1.00 41.19 O -ATOM 0 H ASP B 451 48.738 38.306 66.439 1.00 37.98 H new -ATOM 0 HA ASP B 451 46.948 36.043 66.134 1.00 36.81 H new -ATOM 0 HB2 ASP B 451 48.006 38.195 64.267 1.00 38.17 H new -ATOM 0 HB3 ASP B 451 46.962 36.875 63.723 1.00 38.17 H new -ATOM 7650 N TYR B 452 50.042 35.871 65.141 1.00 35.88 N -ATOM 7651 CA TYR B 452 51.061 34.930 64.700 1.00 37.38 C -ATOM 7652 C TYR B 452 51.102 33.791 65.749 1.00 38.01 C -ATOM 7653 O TYR B 452 51.197 32.621 65.381 1.00 37.27 O -ATOM 7654 CB TYR B 452 52.425 35.634 64.595 1.00 38.35 C -ATOM 7655 CG TYR B 452 53.561 34.678 64.346 1.00 45.51 C -ATOM 7656 CD1 TYR B 452 53.673 33.979 63.137 1.00 47.49 C -ATOM 7657 CD2 TYR B 452 54.499 34.420 65.343 1.00 47.62 C -ATOM 7658 CE1 TYR B 452 54.691 33.047 62.937 1.00 47.12 C -ATOM 7659 CE2 TYR B 452 55.516 33.493 65.156 1.00 49.41 C -ATOM 7660 CZ TYR B 452 55.609 32.811 63.956 1.00 49.99 C -ATOM 7661 OH TYR B 452 56.625 31.896 63.799 1.00 51.77 O -ATOM 0 H TYR B 452 50.395 36.764 65.421 1.00 35.88 H new -ATOM 0 HA TYR B 452 50.828 34.527 63.703 1.00 37.38 H new -ATOM 0 HB2 TYR B 452 52.389 36.372 63.780 1.00 38.35 H new -ATOM 0 HB3 TYR B 452 52.617 36.190 65.525 1.00 38.35 H new -ATOM 0 HD1 TYR B 452 52.947 34.168 62.333 1.00 47.49 H new -ATOM 0 HD2 TYR B 452 54.433 34.962 66.298 1.00 47.62 H new -ATOM 0 HE1 TYR B 452 54.768 32.504 61.983 1.00 47.12 H new -ATOM 0 HE2 TYR B 452 56.244 33.302 65.958 1.00 49.41 H new -ATOM 0 HH TYR B 452 57.022 31.682 64.691 1.00 51.77 H new -ATOM 7662 N LEU B 453 51.017 34.138 67.042 1.00 35.06 N -ATOM 7663 CA LEU B 453 51.001 33.129 68.118 1.00 36.85 C -ATOM 7664 C LEU B 453 49.780 32.218 67.964 1.00 36.29 C -ATOM 7665 O LEU B 453 49.812 31.033 68.343 1.00 35.27 O -ATOM 7666 CB LEU B 453 50.978 33.787 69.515 1.00 34.97 C -ATOM 7667 CG LEU B 453 52.202 34.648 69.863 1.00 37.09 C -ATOM 7668 CD1 LEU B 453 51.967 35.462 71.131 1.00 39.25 C -ATOM 7669 CD2 LEU B 453 53.410 33.749 70.012 1.00 38.75 C -ATOM 0 H LEU B 453 50.960 35.083 67.363 1.00 35.06 H new -ATOM 0 HA LEU B 453 51.924 32.536 68.032 1.00 36.85 H new -ATOM 0 HB2 LEU B 453 50.078 34.414 69.590 1.00 34.97 H new -ATOM 0 HB3 LEU B 453 50.882 32.995 70.272 1.00 34.97 H new -ATOM 0 HG LEU B 453 52.378 35.366 69.049 1.00 37.09 H new -ATOM 0 HD11 LEU B 453 52.860 36.065 71.351 1.00 39.25 H new -ATOM 0 HD12 LEU B 453 51.103 36.127 70.986 1.00 39.25 H new -ATOM 0 HD13 LEU B 453 51.768 34.782 71.972 1.00 39.25 H new -ATOM 0 HD21 LEU B 453 54.292 34.357 70.261 1.00 38.75 H new -ATOM 0 HD22 LEU B 453 53.229 33.020 70.816 1.00 38.75 H new -ATOM 0 HD23 LEU B 453 53.589 33.215 69.067 1.00 38.75 H new -ATOM 7670 N SER B 454 48.698 32.754 67.410 1.00 33.74 N -ATOM 7671 CA SER B 454 47.526 31.919 67.198 1.00 36.50 C -ATOM 7672 C SER B 454 47.850 30.834 66.180 1.00 35.87 C -ATOM 7673 O SER B 454 47.384 29.699 66.287 1.00 36.72 O -ATOM 7674 CB SER B 454 46.348 32.748 66.681 1.00 36.64 C -ATOM 7675 OG SER B 454 45.900 33.628 67.694 1.00 44.27 O -ATOM 0 H SER B 454 48.610 33.706 67.116 1.00 33.74 H new -ATOM 0 HA SER B 454 47.247 31.468 68.162 1.00 36.50 H new -ATOM 0 HB2 SER B 454 46.652 33.321 65.793 1.00 36.64 H new -ATOM 0 HB3 SER B 454 45.528 32.084 66.370 1.00 36.64 H new -ATOM 0 HG SER B 454 46.597 34.325 67.863 1.00 44.27 H new -ATOM 7676 N VAL B 455 48.643 31.198 65.178 1.00 36.49 N -ATOM 7677 CA VAL B 455 49.022 30.254 64.128 1.00 36.76 C -ATOM 7678 C VAL B 455 49.910 29.131 64.668 1.00 33.61 C -ATOM 7679 O VAL B 455 49.624 27.958 64.476 1.00 31.91 O -ATOM 7680 CB VAL B 455 49.717 31.006 62.951 1.00 37.78 C -ATOM 7681 CG1 VAL B 455 50.215 30.019 61.890 1.00 37.51 C -ATOM 7682 CG2 VAL B 455 48.714 31.973 62.314 1.00 35.87 C -ATOM 0 H VAL B 455 49.027 32.115 65.071 1.00 36.49 H new -ATOM 0 HA VAL B 455 48.104 29.782 63.749 1.00 36.76 H new -ATOM 0 HB VAL B 455 50.582 31.558 63.346 1.00 37.78 H new -ATOM 0 HG11 VAL B 455 50.700 30.573 61.073 1.00 37.51 H new -ATOM 0 HG12 VAL B 455 50.939 29.327 62.344 1.00 37.51 H new -ATOM 0 HG13 VAL B 455 49.363 29.448 61.491 1.00 37.51 H new -ATOM 0 HG21 VAL B 455 49.197 32.508 61.483 1.00 35.87 H new -ATOM 0 HG22 VAL B 455 47.850 31.408 61.934 1.00 35.87 H new -ATOM 0 HG23 VAL B 455 48.374 32.699 63.068 1.00 35.87 H new -ATOM 7683 N VAL B 456 50.972 29.496 65.366 1.00 33.37 N -ATOM 7684 CA VAL B 456 51.874 28.503 65.934 1.00 35.17 C -ATOM 7685 C VAL B 456 51.174 27.578 66.925 1.00 35.48 C -ATOM 7686 O VAL B 456 51.329 26.356 66.841 1.00 37.63 O -ATOM 7687 CB VAL B 456 53.049 29.171 66.637 1.00 35.95 C -ATOM 7688 CG1 VAL B 456 53.935 28.119 67.278 1.00 37.81 C -ATOM 7689 CG2 VAL B 456 53.816 30.007 65.644 1.00 31.50 C -ATOM 0 H VAL B 456 51.226 30.446 65.550 1.00 33.37 H new -ATOM 0 HA VAL B 456 52.234 27.900 65.088 1.00 35.17 H new -ATOM 0 HB VAL B 456 52.681 29.832 67.436 1.00 35.95 H new -ATOM 0 HG11 VAL B 456 54.780 28.609 67.783 1.00 37.81 H new -ATOM 0 HG12 VAL B 456 53.351 27.546 68.013 1.00 37.81 H new -ATOM 0 HG13 VAL B 456 54.316 27.438 66.503 1.00 37.81 H new -ATOM 0 HG21 VAL B 456 54.665 30.490 66.149 1.00 31.50 H new -ATOM 0 HG22 VAL B 456 54.190 29.364 64.834 1.00 31.50 H new -ATOM 0 HG23 VAL B 456 53.153 30.778 65.223 1.00 31.50 H new -ATOM 7690 N LEU B 457 50.406 28.139 67.859 1.00 34.95 N -ATOM 7691 CA LEU B 457 49.709 27.303 68.828 1.00 33.64 C -ATOM 7692 C LEU B 457 48.739 26.385 68.101 1.00 34.66 C -ATOM 7693 O LEU B 457 48.474 25.270 68.559 1.00 36.34 O -ATOM 7694 CB LEU B 457 48.977 28.143 69.889 1.00 34.72 C -ATOM 7695 CG LEU B 457 49.859 28.944 70.864 1.00 35.86 C -ATOM 7696 CD1 LEU B 457 48.984 29.794 71.788 1.00 34.64 C -ATOM 7697 CD2 LEU B 457 50.729 27.988 71.686 1.00 36.71 C -ATOM 0 H LEU B 457 50.258 29.123 67.961 1.00 34.95 H new -ATOM 0 HA LEU B 457 50.456 26.696 69.361 1.00 33.64 H new -ATOM 0 HB2 LEU B 457 48.311 28.848 69.370 1.00 34.72 H new -ATOM 0 HB3 LEU B 457 48.337 27.470 70.478 1.00 34.72 H new -ATOM 0 HG LEU B 457 50.515 29.613 70.288 1.00 35.86 H new -ATOM 0 HD11 LEU B 457 49.624 30.362 72.480 1.00 34.64 H new -ATOM 0 HD12 LEU B 457 48.385 30.493 71.186 1.00 34.64 H new -ATOM 0 HD13 LEU B 457 48.313 29.139 72.363 1.00 34.64 H new -ATOM 0 HD21 LEU B 457 51.356 28.567 72.380 1.00 36.71 H new -ATOM 0 HD22 LEU B 457 50.084 27.305 72.258 1.00 36.71 H new -ATOM 0 HD23 LEU B 457 51.372 27.405 71.011 1.00 36.71 H new -ATOM 7698 N ASN B 458 48.209 26.818 66.963 1.00 34.75 N -ATOM 7699 CA ASN B 458 47.301 25.927 66.235 1.00 36.88 C -ATOM 7700 C ASN B 458 48.112 24.723 65.746 1.00 36.39 C -ATOM 7701 O ASN B 458 47.600 23.606 65.675 1.00 37.69 O -ATOM 7702 CB ASN B 458 46.674 26.608 65.018 1.00 35.07 C -ATOM 7703 CG ASN B 458 45.748 25.663 64.239 1.00 37.56 C -ATOM 7704 OD1 ASN B 458 44.712 25.240 64.750 1.00 37.49 O -ATOM 7705 ND2 ASN B 458 46.131 25.321 63.001 1.00 34.92 N -ATOM 0 H ASN B 458 48.373 27.712 66.546 1.00 34.75 H new -ATOM 0 HA ASN B 458 46.488 25.633 66.915 1.00 36.88 H new -ATOM 0 HB2 ASN B 458 46.104 27.489 65.346 1.00 35.07 H new -ATOM 0 HB3 ASN B 458 47.471 26.970 64.351 1.00 35.07 H new -ATOM 0 HD21 ASN B 458 45.567 24.700 62.457 1.00 34.92 H new -ATOM 0 HD22 ASN B 458 46.981 25.687 62.622 1.00 34.92 H new -ATOM 7706 N GLN B 459 49.374 24.969 65.410 1.00 35.97 N -ATOM 7707 CA GLN B 459 50.268 23.919 64.925 1.00 39.43 C -ATOM 7708 C GLN B 459 50.432 22.863 66.040 1.00 39.06 C -ATOM 7709 O GLN B 459 50.261 21.659 65.800 1.00 37.30 O -ATOM 7710 CB GLN B 459 51.614 24.538 64.534 1.00 41.14 C -ATOM 7711 CG GLN B 459 52.456 23.653 63.649 1.00 49.61 C -ATOM 7712 CD GLN B 459 53.929 24.063 63.613 1.00 54.01 C -ATOM 7713 OE1 GLN B 459 54.414 24.807 64.481 1.00 55.33 O -ATOM 7714 NE2 GLN B 459 54.653 23.555 62.617 1.00 55.58 N -ATOM 0 H GLN B 459 49.796 25.874 65.464 1.00 35.97 H new -ATOM 0 HA GLN B 459 49.851 23.429 64.033 1.00 39.43 H new -ATOM 0 HB2 GLN B 459 51.432 25.492 64.017 1.00 41.14 H new -ATOM 0 HB3 GLN B 459 52.179 24.771 65.448 1.00 41.14 H new -ATOM 0 HG2 GLN B 459 52.380 22.614 64.002 1.00 49.61 H new -ATOM 0 HG3 GLN B 459 52.051 23.676 62.627 1.00 49.61 H new -ATOM 0 HE21 GLN B 459 55.627 23.769 62.547 1.00 55.58 H new -ATOM 0 HE22 GLN B 459 54.222 22.960 61.939 1.00 55.58 H new -ATOM 7715 N LEU B 460 50.731 23.325 67.258 1.00 38.80 N -ATOM 7716 CA LEU B 460 50.855 22.442 68.412 1.00 36.80 C -ATOM 7717 C LEU B 460 49.539 21.690 68.576 1.00 37.07 C -ATOM 7718 O LEU B 460 49.530 20.483 68.797 1.00 38.51 O -ATOM 7719 CB LEU B 460 51.153 23.250 69.679 1.00 38.41 C -ATOM 7720 CG LEU B 460 50.965 22.565 71.043 1.00 40.00 C -ATOM 7721 CD1 LEU B 460 51.539 21.158 71.020 1.00 39.33 C -ATOM 7722 CD2 LEU B 460 51.638 23.396 72.118 1.00 38.87 C -ATOM 0 H LEU B 460 50.888 24.291 67.462 1.00 38.80 H new -ATOM 0 HA LEU B 460 51.685 21.738 68.254 1.00 36.80 H new -ATOM 0 HB2 LEU B 460 52.195 23.596 69.618 1.00 38.41 H new -ATOM 0 HB3 LEU B 460 50.515 24.146 69.663 1.00 38.41 H new -ATOM 0 HG LEU B 460 49.890 22.488 71.263 1.00 40.00 H new -ATOM 0 HD11 LEU B 460 51.395 20.686 72.003 1.00 39.33 H new -ATOM 0 HD12 LEU B 460 51.025 20.564 70.250 1.00 39.33 H new -ATOM 0 HD13 LEU B 460 52.614 21.204 70.790 1.00 39.33 H new -ATOM 0 HD21 LEU B 460 51.506 22.909 73.095 1.00 38.87 H new -ATOM 0 HD22 LEU B 460 52.712 23.484 71.895 1.00 38.87 H new -ATOM 0 HD23 LEU B 460 51.186 24.398 72.144 1.00 38.87 H new -ATOM 7723 N CYS B 461 48.416 22.382 68.446 1.00 35.07 N -ATOM 7724 CA CYS B 461 47.153 21.698 68.592 1.00 35.56 C -ATOM 7725 C CYS B 461 46.932 20.594 67.569 1.00 37.56 C -ATOM 7726 O CYS B 461 46.531 19.503 67.951 1.00 38.78 O -ATOM 7727 CB CYS B 461 45.972 22.680 68.542 1.00 36.67 C -ATOM 7728 SG CYS B 461 45.862 23.798 69.978 1.00 36.19 S -ATOM 0 H CYS B 461 48.359 23.361 68.251 1.00 35.07 H new -ATOM 0 HA CYS B 461 47.201 21.222 69.583 1.00 35.56 H new -ATOM 0 HB2 CYS B 461 46.052 23.285 67.627 1.00 36.67 H new -ATOM 0 HB3 CYS B 461 45.037 22.106 68.467 1.00 36.67 H new -ATOM 7729 N VAL B 462 47.165 20.850 66.278 1.00 37.38 N -ATOM 7730 CA VAL B 462 46.928 19.791 65.298 1.00 37.92 C -ATOM 7731 C VAL B 462 47.969 18.673 65.461 1.00 36.72 C -ATOM 7732 O VAL B 462 47.614 17.511 65.449 1.00 34.97 O -ATOM 7733 CB VAL B 462 46.878 20.311 63.774 1.00 39.01 C -ATOM 7734 CG1 VAL B 462 46.076 21.599 63.676 1.00 36.99 C -ATOM 7735 CG2 VAL B 462 48.266 20.481 63.181 1.00 37.09 C -ATOM 0 H VAL B 462 47.494 21.719 65.909 1.00 37.38 H new -ATOM 0 HA VAL B 462 45.924 19.395 65.509 1.00 37.92 H new -ATOM 0 HB VAL B 462 46.371 19.538 63.178 1.00 39.01 H new -ATOM 0 HG11 VAL B 462 46.053 21.938 62.630 1.00 36.99 H new -ATOM 0 HG12 VAL B 462 45.049 21.419 64.026 1.00 36.99 H new -ATOM 0 HG13 VAL B 462 46.546 22.372 64.302 1.00 36.99 H new -ATOM 0 HG21 VAL B 462 48.181 20.836 62.143 1.00 37.09 H new -ATOM 0 HG22 VAL B 462 48.831 21.215 63.774 1.00 37.09 H new -ATOM 0 HG23 VAL B 462 48.792 19.515 63.195 1.00 37.09 H new -ATOM 7736 N LEU B 463 49.243 18.997 65.631 1.00 38.91 N -ATOM 7737 CA LEU B 463 50.208 17.920 65.820 1.00 44.01 C -ATOM 7738 C LEU B 463 49.821 17.083 67.048 1.00 46.73 C -ATOM 7739 O LEU B 463 50.040 15.873 67.071 1.00 48.11 O -ATOM 7740 CB LEU B 463 51.623 18.473 66.015 1.00 45.39 C -ATOM 7741 CG LEU B 463 52.253 19.227 64.842 1.00 47.49 C -ATOM 7742 CD1 LEU B 463 53.637 19.691 65.238 1.00 46.27 C -ATOM 7743 CD2 LEU B 463 52.314 18.343 63.612 1.00 49.31 C -ATOM 0 H LEU B 463 49.613 19.926 65.642 1.00 38.91 H new -ATOM 0 HA LEU B 463 50.197 17.292 64.917 1.00 44.01 H new -ATOM 0 HB2 LEU B 463 51.607 19.148 66.884 1.00 45.39 H new -ATOM 0 HB3 LEU B 463 52.284 17.632 66.273 1.00 45.39 H new -ATOM 0 HG LEU B 463 51.634 20.102 64.595 1.00 47.49 H new -ATOM 0 HD11 LEU B 463 54.096 20.234 64.399 1.00 46.27 H new -ATOM 0 HD12 LEU B 463 53.565 20.357 66.110 1.00 46.27 H new -ATOM 0 HD13 LEU B 463 54.257 18.819 65.493 1.00 46.27 H new -ATOM 0 HD21 LEU B 463 52.769 18.901 62.781 1.00 49.31 H new -ATOM 0 HD22 LEU B 463 52.921 17.452 63.830 1.00 49.31 H new -ATOM 0 HD23 LEU B 463 51.296 18.033 63.331 1.00 49.31 H new -ATOM 7744 N HIS B 464 49.230 17.724 68.057 1.00 49.15 N -ATOM 7745 CA HIS B 464 48.835 17.029 69.281 1.00 51.59 C -ATOM 7746 C HIS B 464 47.584 16.173 69.140 1.00 54.92 C -ATOM 7747 O HIS B 464 47.480 15.109 69.769 1.00 54.88 O -ATOM 7748 CB HIS B 464 48.608 18.024 70.422 1.00 49.62 C -ATOM 7749 CG HIS B 464 48.199 17.378 71.712 1.00 47.66 C -ATOM 7750 ND1 HIS B 464 49.109 16.885 72.623 1.00 46.37 N -ATOM 7751 CD2 HIS B 464 46.974 17.128 72.233 1.00 46.68 C -ATOM 7752 CE1 HIS B 464 48.465 16.362 73.650 1.00 44.32 C -ATOM 7753 NE2 HIS B 464 47.169 16.496 73.439 1.00 45.59 N -ATOM 0 H HIS B 464 49.019 18.702 68.050 1.00 49.15 H new -ATOM 0 HA HIS B 464 49.674 16.354 69.502 1.00 51.59 H new -ATOM 0 HB2 HIS B 464 49.532 18.597 70.586 1.00 49.62 H new -ATOM 0 HB3 HIS B 464 47.833 18.744 70.120 1.00 49.62 H new -ATOM 0 HD1 HIS B 464 50.103 16.918 72.521 1.00 46.37 H new -ATOM 0 HD2 HIS B 464 46.006 17.382 71.777 1.00 46.68 H new -ATOM 0 HE1 HIS B 464 48.929 15.895 74.531 1.00 44.32 H new -ATOM 7754 N GLU B 465 46.638 16.641 68.332 1.00 57.42 N -ATOM 7755 CA GLU B 465 45.376 15.934 68.113 1.00 61.62 C -ATOM 7756 C GLU B 465 45.624 14.530 67.533 1.00 63.81 C -ATOM 7757 O GLU B 465 44.795 13.623 67.683 1.00 64.42 O -ATOM 7758 CB GLU B 465 44.502 16.747 67.155 1.00 64.19 C -ATOM 7759 CG GLU B 465 43.005 16.577 67.329 1.00 67.87 C -ATOM 7760 CD GLU B 465 42.216 17.389 66.312 1.00 70.48 C -ATOM 7761 OE1 GLU B 465 42.683 18.495 65.947 1.00 71.15 O -ATOM 7762 OE2 GLU B 465 41.128 16.932 65.887 1.00 71.30 O -ATOM 0 H GLU B 465 46.719 17.498 67.823 1.00 57.42 H new -ATOM 0 HA GLU B 465 44.863 15.818 69.079 1.00 61.62 H new -ATOM 0 HB2 GLU B 465 44.748 17.812 67.277 1.00 64.19 H new -ATOM 0 HB3 GLU B 465 44.766 16.472 66.123 1.00 64.19 H new -ATOM 0 HG2 GLU B 465 42.744 15.513 67.229 1.00 67.87 H new -ATOM 0 HG3 GLU B 465 42.718 16.885 68.345 1.00 67.87 H new -ATOM 7763 N LYS B 466 46.765 14.357 66.871 1.00 64.52 N -ATOM 7764 CA LYS B 466 47.113 13.069 66.279 1.00 66.47 C -ATOM 7765 C LYS B 466 47.221 12.001 67.371 1.00 66.73 C -ATOM 7766 O LYS B 466 46.551 10.966 67.324 1.00 68.46 O -ATOM 7767 CB LYS B 466 48.443 13.179 65.520 1.00 66.39 C -ATOM 0 H LYS B 466 47.448 15.075 66.734 1.00 64.52 H new -ATOM 0 HA LYS B 466 46.322 12.778 65.572 1.00 66.47 H new -ATOM 7768 N THR B 467 48.065 12.265 68.359 1.00 66.24 N -ATOM 7769 CA THR B 467 48.265 11.339 69.467 1.00 64.58 C -ATOM 7770 C THR B 467 48.182 12.119 70.768 1.00 60.98 C -ATOM 7771 O THR B 467 49.195 12.577 71.296 1.00 60.22 O -ATOM 7772 CB THR B 467 49.641 10.674 69.377 1.00 66.87 C -ATOM 7773 OG1 THR B 467 50.643 11.686 69.207 1.00 68.21 O -ATOM 7774 CG2 THR B 467 49.688 9.705 68.201 1.00 69.27 C -ATOM 0 H THR B 467 48.613 13.099 68.415 1.00 66.24 H new -ATOM 0 HA THR B 467 47.492 10.558 69.426 1.00 64.58 H new -ATOM 0 HB THR B 467 49.830 10.112 70.303 1.00 66.87 H new -ATOM 0 HG1 THR B 467 50.503 12.411 69.881 1.00 68.21 H new -ATOM 0 HG21 THR B 467 50.682 9.237 68.151 1.00 69.27 H new -ATOM 0 HG22 THR B 467 48.923 8.926 68.336 1.00 69.27 H new -ATOM 0 HG23 THR B 467 49.493 10.252 67.267 1.00 69.27 H new -ATOM 7775 N PRO B 468 46.968 12.280 71.300 1.00 58.03 N -ATOM 7776 CA PRO B 468 46.730 13.013 72.545 1.00 57.00 C -ATOM 7777 C PRO B 468 47.555 12.432 73.694 1.00 57.29 C -ATOM 7778 O PRO B 468 47.592 11.214 73.893 1.00 58.34 O -ATOM 7779 CB PRO B 468 45.228 12.828 72.782 1.00 56.52 C -ATOM 7780 CG PRO B 468 44.676 12.480 71.430 1.00 58.00 C -ATOM 7781 CD PRO B 468 45.744 11.606 70.843 1.00 57.92 C -ATOM 0 HA PRO B 468 47.024 14.071 72.486 1.00 57.00 H new -ATOM 0 HB2 PRO B 468 45.033 12.029 73.512 1.00 56.52 H new -ATOM 0 HB3 PRO B 468 44.769 13.746 73.178 1.00 56.52 H new -ATOM 0 HG2 PRO B 468 43.714 11.952 71.507 1.00 58.00 H new -ATOM 0 HG3 PRO B 468 44.502 13.377 70.818 1.00 58.00 H new -ATOM 0 HD2 PRO B 468 45.680 10.572 71.212 1.00 57.92 H new -ATOM 0 HD3 PRO B 468 45.683 11.560 69.746 1.00 57.92 H new -ATOM 7782 N VAL B 469 48.211 13.284 74.465 1.00 54.65 N -ATOM 7783 CA VAL B 469 48.994 12.766 75.566 1.00 53.51 C -ATOM 7784 C VAL B 469 48.916 13.701 76.769 1.00 52.21 C -ATOM 7785 O VAL B 469 49.283 13.336 77.884 1.00 53.26 O -ATOM 7786 CB VAL B 469 50.459 12.542 75.111 1.00 54.99 C -ATOM 7787 CG1 VAL B 469 51.228 13.860 75.091 1.00 54.13 C -ATOM 7788 CG2 VAL B 469 51.120 11.509 75.994 1.00 57.34 C -ATOM 0 H VAL B 469 48.217 14.278 74.356 1.00 54.65 H new -ATOM 0 HA VAL B 469 48.580 11.796 75.878 1.00 53.51 H new -ATOM 0 HB VAL B 469 50.463 12.155 74.081 1.00 54.99 H new -ATOM 0 HG11 VAL B 469 52.263 13.677 74.766 1.00 54.13 H new -ATOM 0 HG12 VAL B 469 50.743 14.558 74.392 1.00 54.13 H new -ATOM 0 HG13 VAL B 469 51.234 14.297 76.100 1.00 54.13 H new -ATOM 0 HG21 VAL B 469 52.158 11.355 75.665 1.00 57.34 H new -ATOM 0 HG22 VAL B 469 51.114 11.859 77.037 1.00 57.34 H new -ATOM 0 HG23 VAL B 469 50.569 10.559 75.924 1.00 57.34 H new -ATOM 7789 N SER B 470 48.414 14.909 76.536 1.00 49.19 N -ATOM 7790 CA SER B 470 48.274 15.904 77.588 1.00 46.42 C -ATOM 7791 C SER B 470 46.862 16.475 77.656 1.00 46.03 C -ATOM 7792 O SER B 470 46.392 17.138 76.725 1.00 43.88 O -ATOM 7793 CB SER B 470 49.261 17.052 77.386 1.00 45.64 C -ATOM 7794 OG SER B 470 49.039 18.062 78.362 1.00 46.20 O -ATOM 0 H SER B 470 48.102 15.216 75.637 1.00 49.19 H new -ATOM 0 HA SER B 470 48.489 15.387 78.535 1.00 46.42 H new -ATOM 0 HB2 SER B 470 50.293 16.678 77.461 1.00 45.64 H new -ATOM 0 HB3 SER B 470 49.145 17.474 76.377 1.00 45.64 H new -ATOM 0 HG SER B 470 49.690 18.809 78.224 1.00 46.20 H new -ATOM 7795 N ASP B 471 46.185 16.201 78.763 1.00 45.20 N -ATOM 7796 CA ASP B 471 44.844 16.700 78.969 1.00 45.25 C -ATOM 7797 C ASP B 471 44.871 18.226 78.937 1.00 42.03 C -ATOM 7798 O ASP B 471 43.915 18.847 78.488 1.00 40.46 O -ATOM 7799 CB ASP B 471 44.318 16.214 80.317 1.00 51.20 C -ATOM 7800 CG ASP B 471 44.226 14.709 80.385 1.00 58.27 C -ATOM 7801 OD1 ASP B 471 43.346 14.151 79.692 1.00 63.44 O -ATOM 7802 OD2 ASP B 471 45.036 14.083 81.110 1.00 60.45 O -ATOM 0 H ASP B 471 46.541 15.646 79.515 1.00 45.20 H new -ATOM 0 HA ASP B 471 44.180 16.329 78.174 1.00 45.25 H new -ATOM 0 HB2 ASP B 471 44.979 16.576 81.118 1.00 51.20 H new -ATOM 0 HB3 ASP B 471 43.324 16.649 80.499 1.00 51.20 H new -ATOM 7803 N ARG B 472 45.967 18.818 79.410 1.00 38.47 N -ATOM 7804 CA ARG B 472 46.103 20.270 79.441 1.00 37.90 C -ATOM 7805 C ARG B 472 46.202 20.852 78.023 1.00 37.90 C -ATOM 7806 O ARG B 472 45.657 21.931 77.753 1.00 37.44 O -ATOM 7807 CB ARG B 472 47.328 20.681 80.277 1.00 35.14 C -ATOM 7808 CG ARG B 472 47.164 20.454 81.792 1.00 35.70 C -ATOM 7809 CD ARG B 472 48.495 20.084 82.489 1.00 28.86 C -ATOM 7810 NE ARG B 472 49.465 21.177 82.578 1.00 28.37 N -ATOM 7811 CZ ARG B 472 49.420 22.137 83.499 1.00 29.27 C -ATOM 7812 NH1 ARG B 472 48.450 22.133 84.400 1.00 24.41 N -ATOM 7813 NH2 ARG B 472 50.348 23.094 83.535 1.00 25.20 N -ATOM 0 H ARG B 472 46.757 18.322 79.770 1.00 38.47 H new -ATOM 0 HA ARG B 472 45.199 20.682 79.914 1.00 37.90 H new -ATOM 0 HB2 ARG B 472 48.204 20.116 79.926 1.00 35.14 H new -ATOM 0 HB3 ARG B 472 47.539 21.746 80.098 1.00 35.14 H new -ATOM 0 HG2 ARG B 472 46.755 21.365 82.253 1.00 35.70 H new -ATOM 0 HG3 ARG B 472 46.431 19.651 81.961 1.00 35.70 H new -ATOM 0 HD2 ARG B 472 48.273 19.726 83.505 1.00 28.86 H new -ATOM 0 HD3 ARG B 472 48.957 19.246 81.946 1.00 28.86 H new -ATOM 0 HE ARG B 472 50.206 21.204 81.907 1.00 28.37 H new -ATOM 0 HH11 ARG B 472 47.757 21.412 84.386 1.00 24.41 H new -ATOM 0 HH12 ARG B 472 48.410 22.851 85.095 1.00 24.41 H new -ATOM 0 HH21 ARG B 472 51.090 23.096 82.865 1.00 25.20 H new -ATOM 0 HH22 ARG B 472 50.302 23.809 84.232 1.00 25.20 H new -ATOM 7814 N VAL B 473 46.906 20.162 77.126 1.00 34.62 N -ATOM 7815 CA VAL B 473 46.996 20.654 75.765 1.00 35.61 C -ATOM 7816 C VAL B 473 45.589 20.601 75.161 1.00 37.13 C -ATOM 7817 O VAL B 473 45.106 21.591 74.614 1.00 36.66 O -ATOM 7818 CB VAL B 473 47.973 19.822 74.881 1.00 34.47 C -ATOM 7819 CG1 VAL B 473 47.696 20.094 73.400 1.00 28.79 C -ATOM 7820 CG2 VAL B 473 49.397 20.229 75.175 1.00 28.91 C -ATOM 0 H VAL B 473 47.394 19.309 77.309 1.00 34.62 H new -ATOM 0 HA VAL B 473 47.395 21.679 75.791 1.00 35.61 H new -ATOM 0 HB VAL B 473 47.826 18.755 75.104 1.00 34.47 H new -ATOM 0 HG11 VAL B 473 48.389 19.504 72.782 1.00 28.79 H new -ATOM 0 HG12 VAL B 473 46.660 19.810 73.162 1.00 28.79 H new -ATOM 0 HG13 VAL B 473 47.839 21.164 73.190 1.00 28.79 H new -ATOM 0 HG21 VAL B 473 50.084 19.640 74.550 1.00 28.91 H new -ATOM 0 HG22 VAL B 473 49.526 21.299 74.954 1.00 28.91 H new -ATOM 0 HG23 VAL B 473 49.620 20.045 76.236 1.00 28.91 H new -ATOM 7821 N THR B 474 44.931 19.454 75.312 1.00 37.11 N -ATOM 7822 CA THR B 474 43.593 19.234 74.793 1.00 36.72 C -ATOM 7823 C THR B 474 42.562 20.266 75.250 1.00 37.72 C -ATOM 7824 O THR B 474 41.841 20.840 74.434 1.00 38.78 O -ATOM 7825 CB THR B 474 43.114 17.817 75.160 1.00 36.93 C -ATOM 7826 OG1 THR B 474 43.947 16.857 74.486 1.00 39.84 O -ATOM 7827 CG2 THR B 474 41.647 17.610 74.761 1.00 32.76 C -ATOM 0 H THR B 474 45.311 18.664 75.793 1.00 37.11 H new -ATOM 0 HA THR B 474 43.671 19.348 73.702 1.00 36.72 H new -ATOM 0 HB THR B 474 43.188 17.684 76.249 1.00 36.93 H new -ATOM 0 HG1 THR B 474 44.798 16.737 74.997 1.00 39.84 H new -ATOM 0 HG21 THR B 474 41.332 16.592 75.034 1.00 32.76 H new -ATOM 0 HG22 THR B 474 41.017 18.342 75.287 1.00 32.76 H new -ATOM 0 HG23 THR B 474 41.539 17.748 73.675 1.00 32.76 H new -ATOM 7828 N LYS B 475 42.483 20.499 76.552 1.00 36.61 N -ATOM 7829 CA LYS B 475 41.542 21.464 77.079 1.00 36.23 C -ATOM 7830 C LYS B 475 41.769 22.858 76.455 1.00 35.84 C -ATOM 7831 O LYS B 475 40.840 23.472 75.940 1.00 36.03 O -ATOM 7832 CB LYS B 475 41.671 21.533 78.603 1.00 37.58 C -ATOM 7833 CG LYS B 475 40.873 22.658 79.246 1.00 43.65 C -ATOM 7834 CD LYS B 475 41.608 23.205 80.455 1.00 46.34 C -ATOM 7835 CE LYS B 475 41.592 24.740 80.488 1.00 50.35 C -ATOM 7836 NZ LYS B 475 42.717 25.280 81.347 1.00 48.65 N -ATOM 0 H LYS B 475 43.046 20.043 77.242 1.00 36.61 H new -ATOM 0 HA LYS B 475 40.524 21.139 76.817 1.00 36.23 H new -ATOM 0 HB2 LYS B 475 41.343 20.574 79.031 1.00 37.58 H new -ATOM 0 HB3 LYS B 475 42.732 21.655 78.865 1.00 37.58 H new -ATOM 0 HG2 LYS B 475 40.707 23.463 78.515 1.00 43.65 H new -ATOM 0 HG3 LYS B 475 39.882 22.288 79.548 1.00 43.65 H new -ATOM 0 HD2 LYS B 475 41.145 22.814 81.373 1.00 46.34 H new -ATOM 0 HD3 LYS B 475 42.649 22.850 80.443 1.00 46.34 H new -ATOM 0 HE2 LYS B 475 41.686 25.133 79.465 1.00 50.35 H new -ATOM 0 HE3 LYS B 475 40.626 25.092 80.880 1.00 50.35 H new -ATOM 0 HZ1 LYS B 475 42.684 26.279 81.351 1.00 48.65 H new -ATOM 0 HZ2 LYS B 475 42.616 24.940 82.282 1.00 48.65 H new -ATOM 0 HZ3 LYS B 475 43.595 24.978 80.976 1.00 48.65 H new -ATOM 7837 N CYS B 476 42.997 23.355 76.485 1.00 33.02 N -ATOM 7838 CA CYS B 476 43.257 24.658 75.913 1.00 34.56 C -ATOM 7839 C CYS B 476 43.003 24.745 74.386 1.00 36.17 C -ATOM 7840 O CYS B 476 42.684 25.816 73.876 1.00 35.92 O -ATOM 7841 CB CYS B 476 44.690 25.094 76.224 1.00 33.15 C -ATOM 7842 SG CYS B 476 44.972 25.817 77.882 1.00 30.58 S -ATOM 0 H CYS B 476 43.792 22.895 76.882 1.00 33.02 H new -ATOM 0 HA CYS B 476 42.534 25.340 76.384 1.00 34.56 H new -ATOM 0 HB2 CYS B 476 45.349 24.221 76.111 1.00 33.15 H new -ATOM 0 HB3 CYS B 476 44.999 25.831 75.468 1.00 33.15 H new -ATOM 7843 N CYS B 477 43.126 23.631 73.666 1.00 36.45 N -ATOM 7844 CA CYS B 477 42.923 23.620 72.214 1.00 35.72 C -ATOM 7845 C CYS B 477 41.476 23.532 71.783 1.00 37.97 C -ATOM 7846 O CYS B 477 41.109 24.090 70.756 1.00 38.98 O -ATOM 7847 CB CYS B 477 43.654 22.445 71.557 1.00 33.40 C -ATOM 7848 SG CYS B 477 45.462 22.550 71.536 1.00 33.49 S -ATOM 0 H CYS B 477 43.361 22.740 74.055 1.00 36.45 H new -ATOM 0 HA CYS B 477 43.327 24.589 71.886 1.00 35.72 H new -ATOM 0 HB2 CYS B 477 43.366 21.521 72.080 1.00 33.40 H new -ATOM 0 HB3 CYS B 477 43.300 22.352 70.520 1.00 33.40 H new -ATOM 7849 N THR B 478 40.649 22.831 72.549 1.00 40.31 N -ATOM 7850 CA THR B 478 39.255 22.656 72.153 1.00 42.46 C -ATOM 7851 C THR B 478 38.225 23.514 72.869 1.00 43.43 C -ATOM 7852 O THR B 478 37.106 23.656 72.392 1.00 43.78 O -ATOM 7853 CB THR B 478 38.826 21.193 72.323 1.00 41.31 C -ATOM 7854 OG1 THR B 478 38.864 20.849 73.711 1.00 44.94 O -ATOM 7855 CG2 THR B 478 39.765 20.278 71.572 1.00 40.55 C -ATOM 0 H THR B 478 40.904 22.392 73.411 1.00 40.31 H new -ATOM 0 HA THR B 478 39.258 22.987 71.104 1.00 42.46 H new -ATOM 0 HB THR B 478 37.807 21.075 71.925 1.00 41.31 H new -ATOM 0 HG1 THR B 478 39.814 20.824 74.023 1.00 44.94 H new -ATOM 0 HG21 THR B 478 39.444 19.234 71.704 1.00 40.55 H new -ATOM 0 HG22 THR B 478 39.749 20.534 70.502 1.00 40.55 H new -ATOM 0 HG23 THR B 478 40.786 20.399 71.962 1.00 40.55 H new -ATOM 7856 N GLU B 479 38.595 24.094 74.002 1.00 44.57 N -ATOM 7857 CA GLU B 479 37.655 24.895 74.767 1.00 46.28 C -ATOM 7858 C GLU B 479 37.232 26.198 74.098 1.00 45.43 C -ATOM 7859 O GLU B 479 36.085 26.621 74.198 1.00 46.60 O -ATOM 7860 CB GLU B 479 38.243 25.200 76.138 1.00 48.43 C -ATOM 7861 CG GLU B 479 37.329 26.009 77.027 1.00 54.88 C -ATOM 7862 CD GLU B 479 37.894 26.192 78.430 1.00 58.70 C -ATOM 7863 OE1 GLU B 479 39.048 26.671 78.556 1.00 59.09 O -ATOM 7864 OE2 GLU B 479 37.175 25.861 79.402 1.00 62.61 O -ATOM 0 H GLU B 479 39.510 24.027 74.399 1.00 44.57 H new -ATOM 0 HA GLU B 479 36.742 24.287 74.846 1.00 46.28 H new -ATOM 0 HB2 GLU B 479 38.485 24.253 76.642 1.00 48.43 H new -ATOM 0 HB3 GLU B 479 39.189 25.746 76.008 1.00 48.43 H new -ATOM 0 HG2 GLU B 479 37.159 26.996 76.572 1.00 54.88 H new -ATOM 0 HG3 GLU B 479 36.350 25.511 77.091 1.00 54.88 H new -ATOM 7865 N SER B 480 38.158 26.840 73.414 1.00 44.73 N -ATOM 7866 CA SER B 480 37.851 28.097 72.770 1.00 42.94 C -ATOM 7867 C SER B 480 38.923 28.467 71.782 1.00 40.84 C -ATOM 7868 O SER B 480 40.089 28.557 72.130 1.00 43.07 O -ATOM 7869 CB SER B 480 37.742 29.199 73.807 1.00 43.00 C -ATOM 7870 OG SER B 480 38.107 30.437 73.224 1.00 46.19 O -ATOM 0 H SER B 480 39.098 26.522 73.294 1.00 44.73 H new -ATOM 0 HA SER B 480 36.894 27.982 72.240 1.00 42.94 H new -ATOM 0 HB2 SER B 480 36.714 29.253 74.194 1.00 43.00 H new -ATOM 0 HB3 SER B 480 38.396 28.978 74.663 1.00 43.00 H new -ATOM 0 HG SER B 480 37.736 31.186 73.772 1.00 46.19 H new -ATOM 7871 N LEU B 481 38.526 28.707 70.546 1.00 39.02 N -ATOM 7872 CA LEU B 481 39.489 29.068 69.532 1.00 37.09 C -ATOM 7873 C LEU B 481 40.193 30.374 69.877 1.00 36.80 C -ATOM 7874 O LEU B 481 41.427 30.472 69.852 1.00 37.63 O -ATOM 7875 CB LEU B 481 38.781 29.164 68.178 1.00 38.98 C -ATOM 7876 CG LEU B 481 39.661 29.470 66.963 1.00 38.26 C -ATOM 7877 CD1 LEU B 481 40.975 28.679 67.049 1.00 38.58 C -ATOM 7878 CD2 LEU B 481 38.880 29.115 65.698 1.00 38.42 C -ATOM 0 H LEU B 481 37.577 28.660 70.233 1.00 39.02 H new -ATOM 0 HA LEU B 481 40.264 28.289 69.481 1.00 37.09 H new -ATOM 0 HB2 LEU B 481 38.260 28.213 67.994 1.00 38.98 H new -ATOM 0 HB3 LEU B 481 38.009 29.945 68.248 1.00 38.98 H new -ATOM 0 HG LEU B 481 39.921 30.539 66.938 1.00 38.26 H new -ATOM 0 HD11 LEU B 481 41.599 28.906 66.172 1.00 38.58 H new -ATOM 0 HD12 LEU B 481 41.514 28.962 67.965 1.00 38.58 H new -ATOM 0 HD13 LEU B 481 40.754 27.602 67.072 1.00 38.58 H new -ATOM 0 HD21 LEU B 481 39.498 29.329 64.813 1.00 38.42 H new -ATOM 0 HD22 LEU B 481 38.621 28.046 65.714 1.00 38.42 H new -ATOM 0 HD23 LEU B 481 37.959 29.714 65.655 1.00 38.42 H new -ATOM 7879 N VAL B 482 39.406 31.368 70.244 1.00 34.19 N -ATOM 7880 CA VAL B 482 39.933 32.690 70.569 1.00 35.10 C -ATOM 7881 C VAL B 482 40.762 32.847 71.853 1.00 33.16 C -ATOM 7882 O VAL B 482 41.582 33.770 71.977 1.00 31.00 O -ATOM 7883 CB VAL B 482 38.756 33.685 70.597 1.00 37.47 C -ATOM 7884 CG1 VAL B 482 39.214 35.035 71.080 1.00 40.85 C -ATOM 7885 CG2 VAL B 482 38.156 33.781 69.183 1.00 39.67 C -ATOM 0 H VAL B 482 38.412 31.290 70.325 1.00 34.19 H new -ATOM 0 HA VAL B 482 40.668 32.889 69.775 1.00 35.10 H new -ATOM 0 HB VAL B 482 37.986 33.329 71.297 1.00 37.47 H new -ATOM 0 HG11 VAL B 482 38.361 35.729 71.093 1.00 40.85 H new -ATOM 0 HG12 VAL B 482 39.625 34.941 72.096 1.00 40.85 H new -ATOM 0 HG13 VAL B 482 39.991 35.422 70.405 1.00 40.85 H new -ATOM 0 HG21 VAL B 482 37.314 34.489 69.189 1.00 39.67 H new -ATOM 0 HG22 VAL B 482 38.926 34.133 68.481 1.00 39.67 H new -ATOM 0 HG23 VAL B 482 37.799 32.790 68.868 1.00 39.67 H new -ATOM 7886 N ASN B 483 40.550 31.957 72.815 1.00 34.47 N -ATOM 7887 CA ASN B 483 41.268 32.046 74.085 1.00 35.57 C -ATOM 7888 C ASN B 483 42.460 31.103 74.229 1.00 34.61 C -ATOM 7889 O ASN B 483 43.014 30.967 75.321 1.00 36.59 O -ATOM 7890 CB ASN B 483 40.280 31.828 75.239 1.00 36.87 C -ATOM 7891 CG ASN B 483 39.516 33.095 75.593 1.00 39.90 C -ATOM 7892 OD1 ASN B 483 38.379 33.039 76.055 1.00 42.31 O -ATOM 7893 ND2 ASN B 483 40.149 34.250 75.383 1.00 41.76 N -ATOM 0 H ASN B 483 39.910 31.191 72.746 1.00 34.47 H new -ATOM 0 HA ASN B 483 41.704 33.056 74.113 1.00 35.57 H new -ATOM 0 HB2 ASN B 483 39.567 31.037 74.963 1.00 36.87 H new -ATOM 0 HB3 ASN B 483 40.827 31.473 76.125 1.00 36.87 H new -ATOM 0 HD21 ASN B 483 39.698 35.115 75.604 1.00 41.76 H new -ATOM 0 HD22 ASN B 483 41.075 34.251 75.005 1.00 41.76 H new -ATOM 7894 N ARG B 484 42.851 30.468 73.130 1.00 31.42 N -ATOM 7895 CA ARG B 484 43.960 29.533 73.136 1.00 30.96 C -ATOM 7896 C ARG B 484 45.226 30.107 73.717 1.00 31.88 C -ATOM 7897 O ARG B 484 45.796 29.559 74.674 1.00 32.29 O -ATOM 7898 CB ARG B 484 44.237 29.025 71.728 1.00 25.45 C -ATOM 7899 CG ARG B 484 43.233 27.974 71.290 1.00 23.35 C -ATOM 7900 CD ARG B 484 43.688 27.351 69.967 1.00 21.32 C -ATOM 7901 NE ARG B 484 42.876 26.196 69.611 1.00 21.29 N -ATOM 7902 CZ ARG B 484 43.015 25.534 68.468 1.00 22.05 C -ATOM 7903 NH1 ARG B 484 43.942 25.934 67.599 1.00 20.43 N -ATOM 7904 NH2 ARG B 484 42.225 24.499 68.189 1.00 16.46 N -ATOM 0 H ARG B 484 42.418 30.586 72.236 1.00 31.42 H new -ATOM 0 HA ARG B 484 43.651 28.703 73.788 1.00 30.96 H new -ATOM 0 HB2 ARG B 484 44.212 29.870 71.024 1.00 25.45 H new -ATOM 0 HB3 ARG B 484 45.251 28.601 71.686 1.00 25.45 H new -ATOM 0 HG2 ARG B 484 43.141 27.196 72.062 1.00 23.35 H new -ATOM 0 HG3 ARG B 484 42.238 28.429 71.171 1.00 23.35 H new -ATOM 0 HD2 ARG B 484 43.628 28.103 69.167 1.00 21.32 H new -ATOM 0 HD3 ARG B 484 44.743 27.049 70.046 1.00 21.32 H new -ATOM 0 HE ARG B 484 42.180 25.886 70.259 1.00 21.29 H new -ATOM 0 HH11 ARG B 484 44.520 26.722 67.812 1.00 20.43 H new -ATOM 0 HH12 ARG B 484 44.060 25.447 66.734 1.00 20.43 H new -ATOM 0 HH21 ARG B 484 41.522 24.216 68.842 1.00 16.46 H new -ATOM 0 HH22 ARG B 484 42.335 24.005 67.327 1.00 16.46 H new -ATOM 7905 N ARG B 485 45.656 31.219 73.145 1.00 31.23 N -ATOM 7906 CA ARG B 485 46.862 31.880 73.585 1.00 31.52 C -ATOM 7907 C ARG B 485 46.797 32.191 75.085 1.00 33.38 C -ATOM 7908 O ARG B 485 47.688 31.820 75.842 1.00 34.77 O -ATOM 7909 CB ARG B 485 47.066 33.144 72.748 1.00 30.00 C -ATOM 7910 CG ARG B 485 48.477 33.699 72.751 1.00 30.09 C -ATOM 7911 CD ARG B 485 48.766 34.409 74.056 1.00 32.23 C -ATOM 7912 NE ARG B 485 47.884 35.552 74.227 1.00 37.07 N -ATOM 7913 CZ ARG B 485 47.722 36.227 75.360 1.00 37.45 C -ATOM 7914 NH1 ARG B 485 48.391 35.870 76.455 1.00 36.51 N -ATOM 7915 NH2 ARG B 485 46.885 37.262 75.390 1.00 34.73 N -ATOM 0 H ARG B 485 45.190 31.672 72.385 1.00 31.23 H new -ATOM 0 HA ARG B 485 47.727 31.216 73.438 1.00 31.52 H new -ATOM 0 HB2 ARG B 485 46.777 32.927 71.709 1.00 30.00 H new -ATOM 0 HB3 ARG B 485 46.382 33.923 73.116 1.00 30.00 H new -ATOM 0 HG2 ARG B 485 49.199 32.882 72.603 1.00 30.09 H new -ATOM 0 HG3 ARG B 485 48.605 34.397 71.911 1.00 30.09 H new -ATOM 0 HD2 ARG B 485 48.636 33.711 74.896 1.00 32.23 H new -ATOM 0 HD3 ARG B 485 49.814 34.742 74.074 1.00 32.23 H new -ATOM 0 HE ARG B 485 47.359 35.853 73.431 1.00 37.07 H new -ATOM 0 HH11 ARG B 485 49.018 35.091 76.426 1.00 36.51 H new -ATOM 0 HH12 ARG B 485 48.266 36.381 77.306 1.00 36.51 H new -ATOM 0 HH21 ARG B 485 46.385 37.525 74.565 1.00 34.73 H new -ATOM 0 HH22 ARG B 485 46.756 37.776 76.238 1.00 34.73 H new -ATOM 7916 N PRO B 486 45.725 32.849 75.544 1.00 34.34 N -ATOM 7917 CA PRO B 486 45.637 33.165 76.977 1.00 34.16 C -ATOM 7918 C PRO B 486 45.582 31.901 77.845 1.00 33.07 C -ATOM 7919 O PRO B 486 46.034 31.893 78.982 1.00 35.13 O -ATOM 7920 CB PRO B 486 44.332 33.982 77.085 1.00 32.84 C -ATOM 7921 CG PRO B 486 44.115 34.487 75.689 1.00 37.29 C -ATOM 7922 CD PRO B 486 44.536 33.325 74.825 1.00 32.02 C -ATOM 0 HA PRO B 486 46.519 33.712 77.341 1.00 34.16 H new -ATOM 0 HB2 PRO B 486 43.492 33.359 77.425 1.00 32.84 H new -ATOM 0 HB3 PRO B 486 44.431 34.809 77.804 1.00 32.84 H new -ATOM 0 HG2 PRO B 486 43.064 34.760 75.516 1.00 37.29 H new -ATOM 0 HG3 PRO B 486 44.718 35.384 75.484 1.00 37.29 H new -ATOM 0 HD2 PRO B 486 43.755 32.553 74.758 1.00 32.02 H new -ATOM 0 HD3 PRO B 486 44.770 33.636 73.796 1.00 32.02 H new -ATOM 7923 N CYS B 487 44.990 30.847 77.316 1.00 31.56 N -ATOM 7924 CA CYS B 487 44.890 29.597 78.051 1.00 32.82 C -ATOM 7925 C CYS B 487 46.315 29.026 78.282 1.00 34.98 C -ATOM 7926 O CYS B 487 46.689 28.711 79.423 1.00 34.46 O -ATOM 7927 CB CYS B 487 44.020 28.636 77.254 1.00 30.07 C -ATOM 7928 SG CYS B 487 43.434 27.143 78.092 1.00 36.22 S -ATOM 0 H CYS B 487 44.581 30.830 76.404 1.00 31.56 H new -ATOM 0 HA CYS B 487 44.426 29.753 79.036 1.00 32.82 H new -ATOM 0 HB2 CYS B 487 43.140 29.192 76.897 1.00 30.07 H new -ATOM 0 HB3 CYS B 487 44.587 28.325 76.364 1.00 30.07 H new -ATOM 7929 N PHE B 488 47.110 28.925 77.213 1.00 32.35 N -ATOM 7930 CA PHE B 488 48.475 28.415 77.320 1.00 31.79 C -ATOM 7931 C PHE B 488 49.358 29.327 78.185 1.00 33.74 C -ATOM 7932 O PHE B 488 50.169 28.847 78.998 1.00 32.94 O -ATOM 7933 CB PHE B 488 49.078 28.226 75.918 1.00 33.05 C -ATOM 7934 CG PHE B 488 48.685 26.929 75.257 1.00 32.18 C -ATOM 7935 CD1 PHE B 488 49.267 25.720 75.657 1.00 34.69 C -ATOM 7936 CD2 PHE B 488 47.684 26.899 74.288 1.00 32.38 C -ATOM 7937 CE1 PHE B 488 48.842 24.492 75.100 1.00 32.04 C -ATOM 7938 CE2 PHE B 488 47.253 25.694 73.729 1.00 27.91 C -ATOM 7939 CZ PHE B 488 47.834 24.484 74.140 1.00 33.67 C -ATOM 0 H PHE B 488 46.837 29.184 76.287 1.00 32.35 H new -ATOM 0 HA PHE B 488 48.436 27.437 77.823 1.00 31.79 H new -ATOM 0 HB2 PHE B 488 48.763 29.063 75.278 1.00 33.05 H new -ATOM 0 HB3 PHE B 488 50.175 28.272 75.991 1.00 33.05 H new -ATOM 0 HD1 PHE B 488 50.065 25.726 76.414 1.00 34.69 H new -ATOM 0 HD2 PHE B 488 47.225 27.842 73.957 1.00 32.38 H new -ATOM 0 HE1 PHE B 488 49.305 23.548 75.423 1.00 32.04 H new -ATOM 0 HE2 PHE B 488 46.459 25.693 72.968 1.00 27.91 H new -ATOM 0 HZ PHE B 488 47.494 23.533 73.705 1.00 33.67 H new -ATOM 7940 N SER B 489 49.187 30.643 78.052 1.00 34.71 N -ATOM 7941 CA SER B 489 49.977 31.575 78.852 1.00 35.58 C -ATOM 7942 C SER B 489 49.752 31.401 80.352 1.00 35.41 C -ATOM 7943 O SER B 489 50.667 31.631 81.148 1.00 36.06 O -ATOM 7944 CB SER B 489 49.654 33.031 78.484 1.00 38.86 C -ATOM 7945 OG SER B 489 50.438 33.473 77.383 1.00 44.94 O -ATOM 0 H SER B 489 48.536 31.071 77.425 1.00 34.71 H new -ATOM 0 HA SER B 489 51.028 31.346 78.624 1.00 35.58 H new -ATOM 0 HB2 SER B 489 48.586 33.121 78.236 1.00 38.86 H new -ATOM 0 HB3 SER B 489 49.838 33.681 79.352 1.00 38.86 H new -ATOM 0 HG SER B 489 50.731 34.416 77.539 1.00 44.94 H new -ATOM 7946 N ALA B 490 48.544 31.006 80.741 1.00 34.23 N -ATOM 7947 CA ALA B 490 48.228 30.850 82.159 1.00 36.84 C -ATOM 7948 C ALA B 490 48.827 29.589 82.795 1.00 37.79 C -ATOM 7949 O ALA B 490 48.999 29.530 84.008 1.00 39.09 O -ATOM 7950 CB ALA B 490 46.718 30.860 82.360 1.00 32.27 C -ATOM 0 H ALA B 490 47.791 30.794 80.118 1.00 34.23 H new -ATOM 0 HA ALA B 490 48.692 31.706 82.671 1.00 36.84 H new -ATOM 0 HB1 ALA B 490 46.489 30.742 83.429 1.00 32.27 H new -ATOM 0 HB2 ALA B 490 46.306 31.814 82.000 1.00 32.27 H new -ATOM 0 HB3 ALA B 490 46.267 30.031 81.795 1.00 32.27 H new -ATOM 7951 N LEU B 491 49.122 28.576 81.996 1.00 38.67 N -ATOM 7952 CA LEU B 491 49.705 27.365 82.557 1.00 40.30 C -ATOM 7953 C LEU B 491 51.111 27.677 83.065 1.00 42.55 C -ATOM 7954 O LEU B 491 51.858 28.455 82.458 1.00 42.90 O -ATOM 7955 CB LEU B 491 49.763 26.260 81.503 1.00 37.93 C -ATOM 7956 CG LEU B 491 48.388 25.942 80.915 1.00 37.42 C -ATOM 7957 CD1 LEU B 491 48.493 24.922 79.795 1.00 37.30 C -ATOM 7958 CD2 LEU B 491 47.497 25.438 82.023 1.00 34.09 C -ATOM 0 H LEU B 491 48.977 28.564 81.007 1.00 38.67 H new -ATOM 0 HA LEU B 491 49.078 27.014 83.390 1.00 40.30 H new -ATOM 0 HB2 LEU B 491 50.443 26.564 80.694 1.00 37.93 H new -ATOM 0 HB3 LEU B 491 50.186 25.350 81.953 1.00 37.93 H new -ATOM 0 HG LEU B 491 47.956 26.855 80.479 1.00 37.42 H new -ATOM 0 HD11 LEU B 491 47.491 24.714 79.393 1.00 37.30 H new -ATOM 0 HD12 LEU B 491 49.133 25.320 78.994 1.00 37.30 H new -ATOM 0 HD13 LEU B 491 48.931 23.992 80.185 1.00 37.30 H new -ATOM 0 HD21 LEU B 491 46.502 25.204 81.616 1.00 34.09 H new -ATOM 0 HD22 LEU B 491 47.936 24.530 82.463 1.00 34.09 H new -ATOM 0 HD23 LEU B 491 47.403 26.212 82.799 1.00 34.09 H new -ATOM 7959 N GLU B 492 51.464 27.079 84.196 1.00 44.11 N -ATOM 7960 CA GLU B 492 52.776 27.280 84.769 1.00 44.52 C -ATOM 7961 C GLU B 492 53.559 25.977 84.779 1.00 43.69 C -ATOM 7962 O GLU B 492 54.378 25.753 83.896 1.00 45.51 O -ATOM 7963 CB GLU B 492 52.631 27.855 86.166 1.00 48.06 C -ATOM 7964 CG GLU B 492 52.368 29.339 86.128 1.00 53.15 C -ATOM 7965 CD GLU B 492 53.604 30.120 85.743 1.00 55.96 C -ATOM 7966 OE1 GLU B 492 54.586 29.507 85.272 1.00 59.72 O -ATOM 7967 OE2 GLU B 492 53.598 31.351 85.911 1.00 60.08 O -ATOM 0 H GLU B 492 50.870 26.467 84.718 1.00 44.11 H new -ATOM 0 HA GLU B 492 53.342 27.995 84.154 1.00 44.52 H new -ATOM 0 HB2 GLU B 492 51.807 27.348 86.689 1.00 48.06 H new -ATOM 0 HB3 GLU B 492 53.547 27.658 86.742 1.00 48.06 H new -ATOM 0 HG2 GLU B 492 51.562 29.550 85.409 1.00 53.15 H new -ATOM 0 HG3 GLU B 492 52.015 29.674 87.115 1.00 53.15 H new -ATOM 7968 N VAL B 493 53.309 25.109 85.755 1.00 41.01 N -ATOM 7969 CA VAL B 493 54.023 23.839 85.813 1.00 37.30 C -ATOM 7970 C VAL B 493 53.054 22.699 86.054 1.00 36.55 C -ATOM 7971 O VAL B 493 52.215 22.764 86.950 1.00 33.69 O -ATOM 7972 CB VAL B 493 55.084 23.819 86.946 1.00 38.48 C -ATOM 7973 CG1 VAL B 493 55.716 22.434 87.033 1.00 39.47 C -ATOM 7974 CG2 VAL B 493 56.150 24.859 86.694 1.00 33.91 C -ATOM 0 H VAL B 493 52.644 25.254 86.488 1.00 41.01 H new -ATOM 0 HA VAL B 493 54.531 23.718 84.845 1.00 37.30 H new -ATOM 0 HB VAL B 493 54.588 24.054 87.899 1.00 38.48 H new -ATOM 0 HG11 VAL B 493 56.467 22.423 87.836 1.00 39.47 H new -ATOM 0 HG12 VAL B 493 54.937 21.688 87.250 1.00 39.47 H new -ATOM 0 HG13 VAL B 493 56.200 22.191 86.076 1.00 39.47 H new -ATOM 0 HG21 VAL B 493 56.891 24.829 87.506 1.00 33.91 H new -ATOM 0 HG22 VAL B 493 56.648 24.650 85.736 1.00 33.91 H new -ATOM 0 HG23 VAL B 493 55.688 25.857 86.656 1.00 33.91 H new -ATOM 7975 N ASP B 494 53.153 21.654 85.241 1.00 36.44 N -ATOM 7976 CA ASP B 494 52.274 20.518 85.444 1.00 37.45 C -ATOM 7977 C ASP B 494 52.777 19.850 86.724 1.00 36.89 C -ATOM 7978 O ASP B 494 53.863 19.278 86.752 1.00 37.34 O -ATOM 7979 CB ASP B 494 52.354 19.531 84.293 1.00 36.02 C -ATOM 7980 CG ASP B 494 51.325 18.441 84.418 1.00 37.53 C -ATOM 7981 OD1 ASP B 494 50.929 18.131 85.570 1.00 41.13 O -ATOM 7982 OD2 ASP B 494 50.911 17.896 83.377 1.00 36.61 O -ATOM 0 H ASP B 494 53.796 21.574 84.479 1.00 36.44 H new -ATOM 0 HA ASP B 494 51.224 20.841 85.509 1.00 37.45 H new -ATOM 0 HB2 ASP B 494 52.209 20.064 83.342 1.00 36.02 H new -ATOM 0 HB3 ASP B 494 53.359 19.085 84.262 1.00 36.02 H new -ATOM 7983 N GLU B 495 51.974 19.943 87.771 1.00 37.30 N -ATOM 7984 CA GLU B 495 52.314 19.414 89.091 1.00 39.05 C -ATOM 7985 C GLU B 495 52.079 17.933 89.293 1.00 41.80 C -ATOM 7986 O GLU B 495 52.542 17.386 90.270 1.00 42.81 O -ATOM 7987 CB GLU B 495 51.542 20.187 90.160 1.00 32.05 C -ATOM 7988 CG GLU B 495 51.967 21.632 90.248 1.00 29.29 C -ATOM 7989 CD GLU B 495 50.966 22.490 91.008 1.00 27.90 C -ATOM 7990 OE1 GLU B 495 49.747 22.254 90.881 1.00 27.88 O -ATOM 7991 OE2 GLU B 495 51.400 23.411 91.720 1.00 29.82 O -ATOM 0 H GLU B 495 51.076 20.382 87.734 1.00 37.30 H new -ATOM 0 HA GLU B 495 53.402 19.550 89.176 1.00 39.05 H new -ATOM 0 HB2 GLU B 495 50.466 20.138 89.938 1.00 32.05 H new -ATOM 0 HB3 GLU B 495 51.692 19.704 91.137 1.00 32.05 H new -ATOM 0 HG2 GLU B 495 52.947 21.693 90.743 1.00 29.29 H new -ATOM 0 HG3 GLU B 495 52.094 22.036 89.233 1.00 29.29 H new -ATOM 7992 N THR B 496 51.367 17.293 88.371 1.00 45.79 N -ATOM 7993 CA THR B 496 51.063 15.876 88.484 1.00 47.95 C -ATOM 7994 C THR B 496 52.003 15.017 87.634 1.00 50.51 C -ATOM 7995 O THR B 496 51.917 13.778 87.624 1.00 50.43 O -ATOM 7996 CB THR B 496 49.619 15.617 88.048 1.00 47.38 C -ATOM 7997 OG1 THR B 496 49.463 16.004 86.679 1.00 47.09 O -ATOM 7998 CG2 THR B 496 48.658 16.420 88.909 1.00 46.14 C -ATOM 0 H THR B 496 50.997 17.729 87.551 1.00 45.79 H new -ATOM 0 HA THR B 496 51.201 15.595 89.538 1.00 47.95 H new -ATOM 0 HB THR B 496 49.395 14.546 88.164 1.00 47.38 H new -ATOM 0 HG1 THR B 496 50.176 16.662 86.435 1.00 47.09 H new -ATOM 0 HG21 THR B 496 47.625 16.225 88.586 1.00 46.14 H new -ATOM 0 HG22 THR B 496 48.774 16.125 89.962 1.00 46.14 H new -ATOM 0 HG23 THR B 496 48.879 17.492 88.803 1.00 46.14 H new -ATOM 7999 N TYR B 497 52.897 15.693 86.921 1.00 51.54 N -ATOM 8000 CA TYR B 497 53.863 15.044 86.044 1.00 51.80 C -ATOM 8001 C TYR B 497 55.006 14.377 86.795 1.00 53.92 C -ATOM 8002 O TYR B 497 55.742 15.048 87.524 1.00 54.03 O -ATOM 8003 CB TYR B 497 54.466 16.074 85.101 1.00 47.93 C -ATOM 8004 CG TYR B 497 55.633 15.551 84.291 1.00 44.82 C -ATOM 8005 CD1 TYR B 497 55.452 14.544 83.344 1.00 42.26 C -ATOM 8006 CD2 TYR B 497 56.911 16.089 84.448 1.00 42.29 C -ATOM 8007 CE1 TYR B 497 56.501 14.091 82.570 1.00 41.29 C -ATOM 8008 CE2 TYR B 497 57.975 15.637 83.677 1.00 43.18 C -ATOM 8009 CZ TYR B 497 57.761 14.639 82.737 1.00 42.01 C -ATOM 8010 OH TYR B 497 58.807 14.191 81.951 1.00 45.13 O -ATOM 0 H TYR B 497 52.970 16.690 86.935 1.00 51.54 H new -ATOM 0 HA TYR B 497 53.310 14.263 85.501 1.00 51.80 H new -ATOM 0 HB2 TYR B 497 53.685 16.430 84.413 1.00 47.93 H new -ATOM 0 HB3 TYR B 497 54.799 16.943 85.687 1.00 47.93 H new -ATOM 0 HD1 TYR B 497 54.454 14.102 83.211 1.00 42.26 H new -ATOM 0 HD2 TYR B 497 57.078 16.882 85.192 1.00 42.29 H new -ATOM 0 HE1 TYR B 497 56.337 13.299 81.825 1.00 41.29 H new -ATOM 0 HE2 TYR B 497 58.979 16.067 83.811 1.00 43.18 H new -ATOM 0 HH TYR B 497 59.661 14.244 82.469 1.00 45.13 H new -ATOM 8011 N VAL B 498 55.176 13.071 86.596 1.00 56.06 N -ATOM 8012 CA VAL B 498 56.265 12.348 87.254 1.00 58.64 C -ATOM 8013 C VAL B 498 57.477 12.325 86.315 1.00 59.92 C -ATOM 8014 O VAL B 498 57.380 11.864 85.175 1.00 59.50 O -ATOM 8015 CB VAL B 498 55.835 10.890 87.609 1.00 59.91 C -ATOM 8016 CG1 VAL B 498 54.635 10.915 88.548 1.00 56.81 C -ATOM 8017 CG2 VAL B 498 55.479 10.119 86.344 1.00 60.42 C -ATOM 0 H VAL B 498 54.596 12.509 86.006 1.00 56.06 H new -ATOM 0 HA VAL B 498 56.523 12.860 88.193 1.00 58.64 H new -ATOM 0 HB VAL B 498 56.677 10.388 88.108 1.00 59.91 H new -ATOM 0 HG11 VAL B 498 54.339 9.884 88.793 1.00 56.81 H new -ATOM 0 HG12 VAL B 498 54.903 11.448 89.472 1.00 56.81 H new -ATOM 0 HG13 VAL B 498 53.796 11.430 88.058 1.00 56.81 H new -ATOM 0 HG21 VAL B 498 55.179 9.095 86.610 1.00 60.42 H new -ATOM 0 HG22 VAL B 498 54.647 10.622 85.829 1.00 60.42 H new -ATOM 0 HG23 VAL B 498 56.354 10.082 85.678 1.00 60.42 H new -ATOM 8018 N PRO B 499 58.627 12.851 86.770 1.00 62.18 N -ATOM 8019 CA PRO B 499 59.850 12.883 85.959 1.00 65.39 C -ATOM 8020 C PRO B 499 60.242 11.491 85.500 1.00 69.66 C -ATOM 8021 O PRO B 499 60.028 10.521 86.214 1.00 69.90 O -ATOM 8022 CB PRO B 499 60.887 13.467 86.912 1.00 64.42 C -ATOM 8023 CG PRO B 499 60.081 14.359 87.781 1.00 63.39 C -ATOM 8024 CD PRO B 499 58.849 13.515 88.063 1.00 62.95 C -ATOM 0 HA PRO B 499 59.739 13.470 85.035 1.00 65.39 H new -ATOM 0 HB2 PRO B 499 61.393 12.682 87.493 1.00 64.42 H new -ATOM 0 HB3 PRO B 499 61.668 14.022 86.372 1.00 64.42 H new -ATOM 0 HG2 PRO B 499 60.616 14.624 88.705 1.00 63.39 H new -ATOM 0 HG3 PRO B 499 59.825 15.302 87.275 1.00 63.39 H new -ATOM 0 HD2 PRO B 499 59.023 12.791 88.873 1.00 62.95 H new -ATOM 0 HD3 PRO B 499 57.988 14.131 88.362 1.00 62.95 H new -ATOM 8025 N LYS B 500 60.818 11.381 84.311 1.00 75.28 N -ATOM 8026 CA LYS B 500 61.220 10.068 83.836 1.00 81.31 C -ATOM 8027 C LYS B 500 62.687 9.789 84.102 1.00 85.28 C -ATOM 8028 O LYS B 500 63.498 10.710 84.188 1.00 85.35 O -ATOM 8029 CB LYS B 500 60.897 9.900 82.339 1.00 81.84 C -ATOM 8030 CG LYS B 500 61.437 10.957 81.382 1.00 80.90 C -ATOM 8031 CD LYS B 500 60.978 10.619 79.951 1.00 81.25 C -ATOM 8032 CE LYS B 500 61.613 11.531 78.907 1.00 81.16 C -ATOM 8033 NZ LYS B 500 61.251 11.150 77.513 1.00 79.20 N -ATOM 0 H LYS B 500 61.008 12.141 83.690 1.00 75.28 H new -ATOM 0 HA LYS B 500 60.637 9.328 84.405 1.00 81.31 H new -ATOM 0 HB2 LYS B 500 61.281 8.921 82.016 1.00 81.84 H new -ATOM 0 HB3 LYS B 500 59.803 9.869 82.229 1.00 81.84 H new -ATOM 0 HG2 LYS B 500 61.073 11.954 81.672 1.00 80.90 H new -ATOM 0 HG3 LYS B 500 62.535 10.989 81.431 1.00 80.90 H new -ATOM 0 HD2 LYS B 500 61.233 9.573 79.724 1.00 81.25 H new -ATOM 0 HD3 LYS B 500 59.883 10.703 79.890 1.00 81.25 H new -ATOM 0 HE2 LYS B 500 61.298 12.568 79.092 1.00 81.16 H new -ATOM 0 HE3 LYS B 500 62.707 11.502 79.018 1.00 81.16 H new -ATOM 0 HZ1 LYS B 500 61.692 11.777 76.870 1.00 79.20 H new -ATOM 0 HZ2 LYS B 500 61.559 10.216 77.331 1.00 79.20 H new -ATOM 0 HZ3 LYS B 500 60.259 11.201 77.400 1.00 79.20 H new -ATOM 8034 N GLU B 501 63.011 8.508 84.253 1.00 90.78 N -ATOM 8035 CA GLU B 501 64.384 8.078 84.505 1.00 96.34 C -ATOM 8036 C GLU B 501 65.211 8.238 83.221 1.00 99.67 C -ATOM 8037 O GLU B 501 64.691 8.088 82.113 1.00 99.57 O -ATOM 8038 CB GLU B 501 64.389 6.614 84.964 1.00 96.97 C -ATOM 8039 CG GLU B 501 63.318 6.286 86.004 1.00 98.64 C -ATOM 8040 CD GLU B 501 63.837 6.303 87.425 1.00 99.77 C -ATOM 8041 OE1 GLU B 501 63.010 6.426 88.352 1.00100.64 O -ATOM 8042 OE2 GLU B 501 65.064 6.173 87.625 1.00100.66 O -ATOM 0 H GLU B 501 62.350 7.759 84.206 1.00 90.78 H new -ATOM 0 HA GLU B 501 64.829 8.698 85.297 1.00 96.34 H new -ATOM 0 HB2 GLU B 501 64.245 5.965 84.087 1.00 96.97 H new -ATOM 0 HB3 GLU B 501 65.378 6.375 85.383 1.00 96.97 H new -ATOM 0 HG2 GLU B 501 62.495 7.010 85.913 1.00 98.64 H new -ATOM 0 HG3 GLU B 501 62.898 5.293 85.787 1.00 98.64 H new -ATOM 8043 N PHE B 502 66.497 8.542 83.386 1.00104.32 N -ATOM 8044 CA PHE B 502 67.437 8.744 82.274 1.00109.44 C -ATOM 8045 C PHE B 502 67.631 7.562 81.304 1.00112.55 C -ATOM 8046 O PHE B 502 67.492 6.396 81.681 1.00113.16 O -ATOM 8047 CB PHE B 502 68.789 9.155 82.864 1.00109.94 C -ATOM 8048 CG PHE B 502 69.925 9.165 81.878 1.00111.58 C -ATOM 8049 CD1 PHE B 502 70.941 8.213 81.964 1.00112.25 C -ATOM 8050 CD2 PHE B 502 70.015 10.155 80.905 1.00112.27 C -ATOM 8051 CE1 PHE B 502 72.032 8.251 81.103 1.00112.62 C -ATOM 8052 CE2 PHE B 502 71.105 10.197 80.039 1.00112.93 C -ATOM 8053 CZ PHE B 502 72.119 9.245 80.136 1.00112.57 C -ATOM 0 H PHE B 502 66.917 8.655 84.287 1.00104.32 H new -ATOM 0 HA PHE B 502 66.984 9.524 81.645 1.00109.44 H new -ATOM 0 HB2 PHE B 502 68.693 10.159 83.303 1.00109.94 H new -ATOM 0 HB3 PHE B 502 69.040 8.468 83.685 1.00109.94 H new -ATOM 0 HD1 PHE B 502 70.878 7.421 82.724 1.00112.25 H new -ATOM 0 HD2 PHE B 502 69.220 10.910 80.819 1.00112.27 H new -ATOM 0 HE1 PHE B 502 72.826 7.494 81.187 1.00112.62 H new -ATOM 0 HE2 PHE B 502 71.166 10.985 79.274 1.00112.93 H new -ATOM 0 HZ PHE B 502 72.980 9.281 79.453 1.00112.57 H new -ATOM 8054 N ASN B 503 67.947 7.886 80.049 1.00115.96 N -ATOM 8055 CA ASN B 503 68.202 6.888 79.011 1.00119.48 C -ATOM 8056 C ASN B 503 69.537 7.186 78.362 1.00121.49 C -ATOM 8057 O ASN B 503 69.681 8.193 77.674 1.00121.86 O -ATOM 8058 CB ASN B 503 67.123 6.916 77.933 1.00120.58 C -ATOM 8059 CG ASN B 503 65.826 6.330 78.407 1.00121.82 C -ATOM 8060 OD1 ASN B 503 65.791 5.206 78.920 1.00121.94 O -ATOM 8061 ND2 ASN B 503 64.743 7.079 78.241 1.00122.39 N -ATOM 0 H ASN B 503 68.032 8.830 79.731 1.00115.96 H new -ATOM 0 HA ASN B 503 68.202 5.894 79.482 1.00119.48 H new -ATOM 0 HB2 ASN B 503 66.957 7.955 77.611 1.00120.58 H new -ATOM 0 HB3 ASN B 503 67.474 6.358 77.052 1.00120.58 H new -ATOM 0 HD21 ASN B 503 63.850 6.739 78.536 1.00122.39 H new -ATOM 0 HD22 ASN B 503 64.820 7.983 77.821 1.00122.39 H new -ATOM 8062 N ALA B 504 70.509 6.309 78.581 1.00124.20 N -ATOM 8063 CA ALA B 504 71.847 6.480 78.020 1.00126.27 C -ATOM 8064 C ALA B 504 71.823 7.036 76.597 1.00127.63 C -ATOM 8065 O ALA B 504 72.444 8.061 76.306 1.00127.52 O -ATOM 8066 CB ALA B 504 72.589 5.147 78.046 1.00125.91 C -ATOM 0 H ALA B 504 70.399 5.484 79.135 1.00124.20 H new -ATOM 0 HA ALA B 504 72.371 7.218 78.645 1.00126.27 H new -ATOM 0 HB1 ALA B 504 73.596 5.279 77.623 1.00125.91 H new -ATOM 0 HB2 ALA B 504 72.671 4.793 79.084 1.00125.91 H new -ATOM 0 HB3 ALA B 504 72.035 4.407 77.450 1.00125.91 H new -ATOM 8067 N GLU B 505 71.096 6.351 75.720 1.00129.35 N -ATOM 8068 CA GLU B 505 70.984 6.744 74.321 1.00131.38 C -ATOM 8069 C GLU B 505 70.623 8.218 74.128 1.00132.77 C -ATOM 8070 O GLU B 505 71.120 8.869 73.206 1.00133.19 O -ATOM 8071 CB GLU B 505 69.941 5.866 73.618 1.00131.26 C -ATOM 0 H GLU B 505 70.580 5.527 75.954 1.00129.35 H new -ATOM 0 HA GLU B 505 71.979 6.600 73.876 1.00131.38 H new -ATOM 8072 N THR B 506 69.769 8.739 75.006 1.00134.01 N -ATOM 8073 CA THR B 506 69.305 10.121 74.920 1.00135.13 C -ATOM 8074 C THR B 506 70.328 11.208 75.231 1.00135.81 C -ATOM 8075 O THR B 506 70.169 12.353 74.798 1.00135.42 O -ATOM 8076 CB THR B 506 68.054 10.333 75.811 1.00135.26 C -ATOM 8077 OG1 THR B 506 67.056 9.368 75.453 1.00135.62 O -ATOM 8078 CG2 THR B 506 67.475 11.734 75.619 1.00135.21 C -ATOM 0 H THR B 506 69.389 8.229 75.777 1.00134.01 H new -ATOM 0 HA THR B 506 69.073 10.244 73.852 1.00135.13 H new -ATOM 0 HB THR B 506 68.351 10.214 76.863 1.00135.26 H new -ATOM 0 HG1 THR B 506 66.246 9.497 76.025 1.00135.62 H new -ATOM 0 HG21 THR B 506 66.591 11.857 76.261 1.00135.21 H new -ATOM 0 HG22 THR B 506 68.232 12.485 75.890 1.00135.21 H new -ATOM 0 HG23 THR B 506 67.185 11.870 74.567 1.00135.21 H new -ATOM 8079 N PHE B 507 71.383 10.878 75.964 1.00137.06 N -ATOM 8080 CA PHE B 507 72.383 11.904 76.258 1.00138.28 C -ATOM 8081 C PHE B 507 73.728 11.697 75.559 1.00138.55 C -ATOM 8082 O PHE B 507 74.651 12.470 75.762 1.00138.31 O -ATOM 8083 CB PHE B 507 72.611 12.009 77.764 1.00139.45 C -ATOM 8084 CG PHE B 507 71.894 13.163 78.407 1.00140.72 C -ATOM 8085 CD1 PHE B 507 70.501 13.213 78.444 1.00141.11 C -ATOM 8086 CD2 PHE B 507 72.617 14.211 78.967 1.00141.19 C -ATOM 8087 CE1 PHE B 507 69.841 14.295 79.029 1.00141.19 C -ATOM 8088 CE2 PHE B 507 71.969 15.295 79.552 1.00141.53 C -ATOM 8089 CZ PHE B 507 70.579 15.337 79.584 1.00141.41 C -ATOM 0 H PHE B 507 71.565 9.971 76.345 1.00137.06 H new -ATOM 0 HA PHE B 507 71.963 12.839 75.858 1.00138.28 H new -ATOM 0 HB2 PHE B 507 72.283 11.074 78.241 1.00139.45 H new -ATOM 0 HB3 PHE B 507 73.690 12.107 77.956 1.00139.45 H new -ATOM 0 HD1 PHE B 507 69.916 12.390 78.007 1.00141.11 H new -ATOM 0 HD2 PHE B 507 73.716 14.183 78.947 1.00141.19 H new -ATOM 0 HE1 PHE B 507 68.742 14.324 79.051 1.00141.19 H new -ATOM 0 HE2 PHE B 507 72.555 16.117 79.988 1.00141.53 H new -ATOM 0 HZ PHE B 507 70.064 16.192 80.047 1.00141.41 H new -ATOM 8090 N THR B 508 73.830 10.660 74.731 1.00138.91 N -ATOM 8091 CA THR B 508 75.073 10.358 74.011 1.00138.93 C -ATOM 8092 C THR B 508 75.254 11.199 72.754 1.00138.32 C -ATOM 8093 O THR B 508 74.506 11.039 71.791 1.00138.13 O -ATOM 8094 CB THR B 508 75.141 8.870 73.563 1.00139.39 C -ATOM 8095 OG1 THR B 508 74.887 8.023 74.688 1.00139.98 O -ATOM 8096 CG2 THR B 508 76.524 8.547 72.997 1.00139.61 C -ATOM 0 H THR B 508 73.082 10.024 74.543 1.00138.91 H new -ATOM 0 HA THR B 508 75.868 10.589 74.735 1.00138.93 H new -ATOM 0 HB THR B 508 74.384 8.700 72.783 1.00139.39 H new -ATOM 0 HG1 THR B 508 73.950 8.164 75.007 1.00139.98 H new -ATOM 0 HG21 THR B 508 76.556 7.493 72.685 1.00139.61 H new -ATOM 0 HG22 THR B 508 76.725 9.192 72.129 1.00139.61 H new -ATOM 0 HG23 THR B 508 77.287 8.724 73.769 1.00139.61 H new -ATOM 8097 N PHE B 509 76.254 12.075 72.749 1.00137.64 N -ATOM 8098 CA PHE B 509 76.522 12.896 71.574 1.00136.86 C -ATOM 8099 C PHE B 509 77.661 12.257 70.797 1.00136.46 C -ATOM 8100 O PHE B 509 78.615 11.757 71.390 1.00136.94 O -ATOM 8101 CB PHE B 509 76.895 14.322 71.993 1.00136.68 C -ATOM 0 H PHE B 509 76.872 12.230 73.519 1.00137.64 H new -ATOM 0 HA PHE B 509 75.623 12.955 70.943 1.00136.86 H new -ATOM 8102 N HIS B 510 77.566 12.283 69.474 1.00135.47 N -ATOM 8103 CA HIS B 510 78.596 11.681 68.647 1.00134.20 C -ATOM 8104 C HIS B 510 79.282 12.691 67.758 1.00133.14 C -ATOM 8105 O HIS B 510 78.984 13.886 67.796 1.00133.38 O -ATOM 8106 CB HIS B 510 78.000 10.570 67.778 1.00134.28 C -ATOM 0 H HIS B 510 76.811 12.701 68.969 1.00135.47 H new -ATOM 0 HA HIS B 510 79.349 11.263 69.332 1.00134.20 H new -ATOM 8107 N ALA B 511 80.213 12.189 66.958 1.00131.81 N -ATOM 8108 CA ALA B 511 80.948 13.018 66.030 1.00130.60 C -ATOM 8109 C ALA B 511 79.996 13.486 64.936 1.00129.75 C -ATOM 8110 O ALA B 511 80.308 14.408 64.183 1.00129.45 O -ATOM 8111 CB ALA B 511 82.097 12.217 65.441 1.00130.90 C -ATOM 0 H ALA B 511 80.469 11.222 66.939 1.00131.81 H new -ATOM 0 HA ALA B 511 81.366 13.897 66.543 1.00130.60 H new -ATOM 0 HB1 ALA B 511 82.658 12.846 64.734 1.00130.90 H new -ATOM 0 HB2 ALA B 511 82.767 11.887 66.249 1.00130.90 H new -ATOM 0 HB3 ALA B 511 81.699 11.338 64.913 1.00130.90 H new -ATOM 8112 N ASP B 512 78.838 12.831 64.858 1.00128.82 N -ATOM 8113 CA ASP B 512 77.813 13.164 63.874 1.00127.50 C -ATOM 8114 C ASP B 512 77.467 14.637 63.967 1.00126.83 C -ATOM 8115 O ASP B 512 77.098 15.264 62.981 1.00126.69 O -ATOM 0 H ASP B 512 78.591 12.073 65.461 1.00128.82 H new -ATOM 8116 N ILE B 513 77.625 15.187 65.167 1.00125.91 N -ATOM 8117 CA ILE B 513 77.321 16.593 65.442 1.00124.76 C -ATOM 8118 C ILE B 513 78.383 17.567 64.918 1.00123.59 C -ATOM 8119 O ILE B 513 78.354 18.743 65.277 1.00123.63 O -ATOM 8120 CB ILE B 513 77.147 16.848 66.976 1.00125.01 C -ATOM 8121 CG1 ILE B 513 78.470 17.314 67.571 1.00124.94 C -ATOM 8122 CG2 ILE B 513 76.647 15.563 67.670 1.00125.58 C -ATOM 8123 CD1 ILE B 513 78.606 17.024 69.034 1.00124.59 C -ATOM 0 H ILE B 513 77.961 14.683 65.963 1.00125.91 H new -ATOM 0 HA ILE B 513 76.381 16.786 64.905 1.00124.76 H new -ATOM 0 HB ILE B 513 76.397 17.637 67.136 1.00125.01 H new -ATOM 0 HG12 ILE B 513 79.296 16.828 67.031 1.00124.94 H new -ATOM 0 HG13 ILE B 513 78.573 18.397 67.410 1.00124.94 H new -ATOM 0 HG21 ILE B 513 76.527 15.750 68.747 1.00125.58 H new -ATOM 0 HG22 ILE B 513 75.679 15.266 67.240 1.00125.58 H new -ATOM 0 HG23 ILE B 513 77.378 14.755 67.518 1.00125.58 H new -ATOM 0 HD11 ILE B 513 79.581 17.387 69.391 1.00124.59 H new -ATOM 0 HD12 ILE B 513 77.801 17.533 69.585 1.00124.59 H new -ATOM 0 HD13 ILE B 513 78.536 15.939 69.201 1.00124.59 H new -ATOM 8124 N CYS B 514 79.301 17.101 64.071 1.00122.40 N -ATOM 8125 CA CYS B 514 80.343 17.987 63.554 1.00120.69 C -ATOM 8126 C CYS B 514 80.199 18.218 62.046 1.00119.12 C -ATOM 8127 O CYS B 514 80.855 19.086 61.467 1.00118.76 O -ATOM 8128 CB CYS B 514 81.743 17.426 63.866 1.00121.31 C -ATOM 8129 SG CYS B 514 81.997 16.783 65.551 1.00121.63 S -ATOM 0 H CYS B 514 79.345 16.158 63.742 1.00122.40 H new -ATOM 0 HA CYS B 514 80.222 18.956 64.060 1.00120.69 H new -ATOM 0 HB2 CYS B 514 81.958 16.618 63.152 1.00121.31 H new -ATOM 0 HB3 CYS B 514 82.482 18.221 63.685 1.00121.31 H new -ATOM 8130 N THR B 515 79.326 17.442 61.416 1.00117.13 N -ATOM 8131 CA THR B 515 79.094 17.544 59.981 1.00115.13 C -ATOM 8132 C THR B 515 77.810 18.288 59.616 1.00113.47 C -ATOM 8133 O THR B 515 77.556 18.544 58.437 1.00113.17 O -ATOM 8134 CB THR B 515 79.011 16.158 59.339 1.00115.61 C -ATOM 8135 OG1 THR B 515 78.880 16.309 57.924 1.00116.30 O -ATOM 8136 CG2 THR B 515 77.793 15.403 59.853 1.00115.41 C -ATOM 0 H THR B 515 78.774 16.744 61.872 1.00117.13 H new -ATOM 0 HA THR B 515 79.953 18.116 59.600 1.00115.13 H new -ATOM 0 HB THR B 515 79.922 15.597 59.592 1.00115.61 H new -ATOM 0 HG1 THR B 515 78.488 17.206 57.719 1.00116.30 H new -ATOM 0 HG21 THR B 515 77.750 14.410 59.381 1.00115.41 H new -ATOM 0 HG22 THR B 515 77.867 15.287 60.944 1.00115.41 H new -ATOM 0 HG23 THR B 515 76.881 15.966 59.606 1.00115.41 H new -ATOM 8137 N LEU B 516 77.000 18.613 60.622 1.00111.43 N -ATOM 8138 CA LEU B 516 75.740 19.330 60.410 1.00108.61 C -ATOM 8139 C LEU B 516 75.865 20.836 60.626 1.00107.06 C -ATOM 8140 O LEU B 516 76.673 21.305 61.437 1.00106.34 O -ATOM 8141 CB LEU B 516 74.623 18.761 61.306 1.00108.46 C -ATOM 8142 CG LEU B 516 74.981 18.079 62.635 1.00108.16 C -ATOM 8143 CD1 LEU B 516 76.252 18.656 63.183 1.00108.29 C -ATOM 8144 CD2 LEU B 516 73.830 18.229 63.637 1.00108.07 C -ATOM 0 H LEU B 516 77.190 18.395 61.579 1.00111.43 H new -ATOM 0 HA LEU B 516 75.476 19.174 59.354 1.00108.61 H new -ATOM 0 HB2 LEU B 516 73.935 19.588 61.537 1.00108.46 H new -ATOM 0 HB3 LEU B 516 74.060 18.032 60.705 1.00108.46 H new -ATOM 0 HG LEU B 516 75.139 17.005 62.457 1.00108.16 H new -ATOM 0 HD11 LEU B 516 76.500 18.162 64.134 1.00108.29 H new -ATOM 0 HD12 LEU B 516 77.068 18.496 62.463 1.00108.29 H new -ATOM 0 HD13 LEU B 516 76.122 19.735 63.354 1.00108.29 H new -ATOM 0 HD21 LEU B 516 74.100 17.736 64.583 1.00108.07 H new -ATOM 0 HD22 LEU B 516 73.640 19.297 63.821 1.00108.07 H new -ATOM 0 HD23 LEU B 516 72.923 17.761 63.227 1.00108.07 H new -ATOM 8145 N SER B 517 75.058 21.573 59.865 1.00105.36 N -ATOM 8146 CA SER B 517 75.021 23.027 59.888 1.00103.37 C -ATOM 8147 C SER B 517 74.924 23.611 61.299 1.00101.74 C -ATOM 8148 O SER B 517 74.471 22.949 62.235 1.00101.88 O -ATOM 8149 CB SER B 517 73.856 23.509 59.012 1.00103.93 C -ATOM 8150 OG SER B 517 72.677 22.761 59.267 1.00104.12 O -ATOM 0 H SER B 517 74.412 21.172 59.216 1.00105.36 H new -ATOM 0 HA SER B 517 75.977 23.392 59.485 1.00103.37 H new -ATOM 0 HB2 SER B 517 73.666 24.575 59.204 1.00103.93 H new -ATOM 0 HB3 SER B 517 74.129 23.417 57.950 1.00103.93 H new -ATOM 0 HG SER B 517 71.936 23.097 58.685 1.00104.12 H new -ATOM 8151 N GLU B 518 75.382 24.848 61.448 1.00 99.55 N -ATOM 8152 CA GLU B 518 75.349 25.529 62.731 1.00 97.21 C -ATOM 8153 C GLU B 518 73.922 25.536 63.264 1.00 95.74 C -ATOM 8154 O GLU B 518 73.709 25.528 64.472 1.00 95.01 O -ATOM 8155 CB GLU B 518 75.849 26.965 62.573 1.00 97.21 C -ATOM 0 H GLU B 518 75.775 25.390 60.705 1.00 99.55 H new -ATOM 0 HA GLU B 518 76.003 25.000 63.440 1.00 97.21 H new -ATOM 8156 N LYS B 519 72.946 25.548 62.360 1.00 94.19 N -ATOM 8157 CA LYS B 519 71.539 25.556 62.753 1.00 92.12 C -ATOM 8158 C LYS B 519 71.102 24.184 63.250 1.00 91.05 C -ATOM 8159 O LYS B 519 70.581 24.054 64.361 1.00 91.41 O -ATOM 8160 CB LYS B 519 70.652 25.976 61.575 1.00 91.75 C -ATOM 0 H LYS B 519 73.100 25.552 61.372 1.00 94.19 H new -ATOM 0 HA LYS B 519 71.427 26.283 63.571 1.00 92.12 H new -ATOM 8161 N GLU B 520 71.316 23.163 62.424 1.00 89.23 N -ATOM 8162 CA GLU B 520 70.940 21.797 62.773 1.00 87.05 C -ATOM 8163 C GLU B 520 71.589 21.378 64.088 1.00 85.12 C -ATOM 8164 O GLU B 520 71.098 20.492 64.786 1.00 84.52 O -ATOM 8165 CB GLU B 520 71.358 20.836 61.657 1.00 87.21 C -ATOM 0 H GLU B 520 71.741 23.255 61.523 1.00 89.23 H new -ATOM 0 HA GLU B 520 69.847 21.758 62.894 1.00 87.05 H new -ATOM 8166 N ARG B 521 72.692 22.036 64.419 1.00 83.21 N -ATOM 8167 CA ARG B 521 73.429 21.751 65.638 1.00 81.83 C -ATOM 8168 C ARG B 521 72.721 22.319 66.875 1.00 80.38 C -ATOM 8169 O ARG B 521 72.666 21.673 67.927 1.00 80.47 O -ATOM 8170 CB ARG B 521 74.836 22.333 65.515 1.00 83.82 C -ATOM 8171 CG ARG B 521 75.776 21.971 66.648 1.00 86.30 C -ATOM 8172 CD ARG B 521 77.134 22.593 66.416 1.00 88.43 C -ATOM 8173 NE ARG B 521 77.058 24.051 66.425 1.00 90.20 N -ATOM 8174 CZ ARG B 521 78.079 24.849 66.139 1.00 90.99 C -ATOM 8175 NH1 ARG B 521 79.255 24.323 65.819 1.00 91.45 N -ATOM 8176 NH2 ARG B 521 77.927 26.169 66.181 1.00 90.78 N -ATOM 0 H ARG B 521 73.090 22.765 63.862 1.00 83.21 H new -ATOM 0 HA ARG B 521 73.484 20.660 65.769 1.00 81.83 H new -ATOM 0 HB2 ARG B 521 75.278 21.990 64.568 1.00 83.82 H new -ATOM 0 HB3 ARG B 521 74.760 23.429 65.457 1.00 83.82 H new -ATOM 0 HG2 ARG B 521 75.362 22.322 67.605 1.00 86.30 H new -ATOM 0 HG3 ARG B 521 75.872 20.878 66.720 1.00 86.30 H new -ATOM 0 HD2 ARG B 521 77.833 22.255 67.195 1.00 88.43 H new -ATOM 0 HD3 ARG B 521 77.537 22.250 65.452 1.00 88.43 H new -ATOM 0 HE ARG B 521 76.183 24.474 66.661 1.00 90.20 H new -ATOM 0 HH11 ARG B 521 79.368 23.330 65.794 1.00 91.45 H new -ATOM 0 HH12 ARG B 521 80.028 24.920 65.603 1.00 91.45 H new -ATOM 0 HH21 ARG B 521 77.042 26.563 66.429 1.00 90.78 H new -ATOM 0 HH22 ARG B 521 78.698 26.768 65.965 1.00 90.78 H new -ATOM 8177 N GLN B 522 72.186 23.532 66.749 1.00 77.52 N -ATOM 8178 CA GLN B 522 71.476 24.165 67.853 1.00 73.82 C -ATOM 8179 C GLN B 522 70.183 23.402 68.099 1.00 72.14 C -ATOM 8180 O GLN B 522 69.656 23.392 69.209 1.00 71.80 O -ATOM 8181 CB GLN B 522 71.155 25.619 67.523 1.00 72.56 C -ATOM 8182 CG GLN B 522 72.370 26.510 67.379 1.00 71.30 C -ATOM 8183 CD GLN B 522 71.991 27.931 66.998 1.00 71.25 C -ATOM 8184 OE1 GLN B 522 71.128 28.140 66.140 1.00 71.37 O -ATOM 8185 NE2 GLN B 522 72.638 28.914 67.623 1.00 68.94 N -ATOM 0 H GLN B 522 72.230 24.081 65.914 1.00 77.52 H new -ATOM 0 HA GLN B 522 72.110 24.146 68.752 1.00 73.82 H new -ATOM 0 HB2 GLN B 522 70.579 25.651 66.586 1.00 72.56 H new -ATOM 0 HB3 GLN B 522 70.508 26.027 68.313 1.00 72.56 H new -ATOM 0 HG2 GLN B 522 72.929 26.522 68.326 1.00 71.30 H new -ATOM 0 HG3 GLN B 522 73.041 26.093 66.614 1.00 71.30 H new -ATOM 0 HE21 GLN B 522 72.431 29.867 67.403 1.00 68.94 H new -ATOM 0 HE22 GLN B 522 73.330 28.698 68.312 1.00 68.94 H new -ATOM 8186 N ILE B 523 69.677 22.761 67.053 1.00 69.59 N -ATOM 8187 CA ILE B 523 68.458 21.977 67.163 1.00 68.21 C -ATOM 8188 C ILE B 523 68.757 20.693 67.945 1.00 68.65 C -ATOM 8189 O ILE B 523 67.850 20.034 68.458 1.00 70.42 O -ATOM 8190 CB ILE B 523 67.904 21.631 65.766 1.00 66.58 C -ATOM 8191 CG1 ILE B 523 67.611 22.918 65.001 1.00 65.72 C -ATOM 8192 CG2 ILE B 523 66.627 20.815 65.885 1.00 67.68 C -ATOM 8193 CD1 ILE B 523 67.016 22.688 63.631 1.00 65.48 C -ATOM 0 H ILE B 523 70.084 22.770 66.140 1.00 69.59 H new -ATOM 0 HA ILE B 523 67.697 22.567 67.695 1.00 68.21 H new -ATOM 0 HB ILE B 523 68.656 21.037 65.226 1.00 66.58 H new -ATOM 0 HG12 ILE B 523 66.919 23.536 65.592 1.00 65.72 H new -ATOM 0 HG13 ILE B 523 68.544 23.491 64.894 1.00 65.72 H new -ATOM 0 HG21 ILE B 523 66.248 20.578 64.880 1.00 67.68 H new -ATOM 0 HG22 ILE B 523 66.837 19.881 66.426 1.00 67.68 H new -ATOM 0 HG23 ILE B 523 65.871 21.395 66.435 1.00 67.68 H new -ATOM 0 HD11 ILE B 523 66.833 23.657 63.143 1.00 65.48 H new -ATOM 0 HD12 ILE B 523 67.715 22.097 63.021 1.00 65.48 H new -ATOM 0 HD13 ILE B 523 66.066 22.143 63.730 1.00 65.48 H new -ATOM 8194 N LYS B 524 70.039 20.347 68.040 1.00 67.80 N -ATOM 8195 CA LYS B 524 70.469 19.154 68.768 1.00 65.68 C -ATOM 8196 C LYS B 524 70.541 19.521 70.240 1.00 64.08 C -ATOM 8197 O LYS B 524 70.055 18.800 71.110 1.00 63.81 O -ATOM 8198 CB LYS B 524 71.858 18.707 68.286 1.00 66.72 C -ATOM 8199 CG LYS B 524 71.892 18.062 66.905 1.00 65.79 C -ATOM 8200 CD LYS B 524 71.271 16.677 66.929 1.00 66.30 C -ATOM 0 H LYS B 524 70.787 20.868 67.628 1.00 67.80 H new -ATOM 0 HA LYS B 524 69.762 18.329 68.598 1.00 65.68 H new -ATOM 0 HB2 LYS B 524 72.525 19.582 68.280 1.00 66.72 H new -ATOM 0 HB3 LYS B 524 72.269 17.994 69.016 1.00 66.72 H new -ATOM 0 HG2 LYS B 524 71.351 18.697 66.187 1.00 65.79 H new -ATOM 0 HG3 LYS B 524 72.932 17.994 66.554 1.00 65.79 H new -ATOM 8201 N LYS B 525 71.161 20.658 70.505 1.00 61.71 N -ATOM 8202 CA LYS B 525 71.297 21.147 71.855 1.00 61.57 C -ATOM 8203 C LYS B 525 69.918 21.479 72.433 1.00 61.43 C -ATOM 8204 O LYS B 525 69.670 21.270 73.631 1.00 61.51 O -ATOM 8205 CB LYS B 525 72.198 22.377 71.841 1.00 62.67 C -ATOM 8206 CG LYS B 525 73.490 22.114 71.094 1.00 64.92 C -ATOM 8207 CD LYS B 525 74.097 23.375 70.512 1.00 67.07 C -ATOM 8208 CE LYS B 525 74.704 24.263 71.577 1.00 67.75 C -ATOM 8209 NZ LYS B 525 75.250 25.511 70.965 1.00 69.49 N -ATOM 0 H LYS B 525 71.570 21.247 69.808 1.00 61.71 H new -ATOM 0 HA LYS B 525 71.752 20.376 72.495 1.00 61.57 H new -ATOM 0 HB2 LYS B 525 71.666 23.217 71.371 1.00 62.67 H new -ATOM 0 HB3 LYS B 525 72.425 22.678 72.874 1.00 62.67 H new -ATOM 0 HG2 LYS B 525 74.214 21.645 71.776 1.00 64.92 H new -ATOM 0 HG3 LYS B 525 73.300 21.396 70.283 1.00 64.92 H new -ATOM 0 HD2 LYS B 525 74.871 23.103 69.780 1.00 67.07 H new -ATOM 0 HD3 LYS B 525 73.322 23.935 69.968 1.00 67.07 H new -ATOM 0 HE2 LYS B 525 73.943 24.518 72.329 1.00 67.75 H new -ATOM 0 HE3 LYS B 525 75.506 23.723 72.101 1.00 67.75 H new -ATOM 0 HZ1 LYS B 525 75.647 26.087 71.679 1.00 69.49 H new -ATOM 0 HZ2 LYS B 525 75.956 25.274 70.297 1.00 69.49 H new -ATOM 0 HZ3 LYS B 525 74.513 26.009 70.508 1.00 69.49 H new -ATOM 8210 N GLN B 526 69.018 21.986 71.587 1.00 59.13 N -ATOM 8211 CA GLN B 526 67.671 22.330 72.041 1.00 56.95 C -ATOM 8212 C GLN B 526 66.881 21.073 72.348 1.00 56.40 C -ATOM 8213 O GLN B 526 66.071 21.056 73.271 1.00 56.34 O -ATOM 8214 CB GLN B 526 66.935 23.185 70.997 1.00 54.90 C -ATOM 8215 CG GLN B 526 67.446 24.612 70.964 1.00 52.70 C -ATOM 8216 CD GLN B 526 66.803 25.456 69.887 1.00 51.34 C -ATOM 8217 OE1 GLN B 526 66.509 24.974 68.794 1.00 50.73 O -ATOM 8218 NE2 GLN B 526 66.606 26.733 70.182 1.00 50.09 N -ATOM 0 H GLN B 526 69.191 22.161 70.618 1.00 59.13 H new -ATOM 0 HA GLN B 526 67.763 22.924 72.962 1.00 56.95 H new -ATOM 0 HB2 GLN B 526 67.056 22.731 70.002 1.00 54.90 H new -ATOM 0 HB3 GLN B 526 65.858 23.188 71.221 1.00 54.90 H new -ATOM 0 HG2 GLN B 526 67.266 25.081 71.943 1.00 52.70 H new -ATOM 0 HG3 GLN B 526 68.535 24.600 70.809 1.00 52.70 H new -ATOM 0 HE21 GLN B 526 66.203 27.347 69.503 1.00 50.09 H new -ATOM 0 HE22 GLN B 526 66.860 27.083 71.084 1.00 50.09 H new -ATOM 8219 N THR B 527 67.126 20.019 71.576 1.00 55.37 N -ATOM 8220 CA THR B 527 66.448 18.750 71.789 1.00 54.31 C -ATOM 8221 C THR B 527 66.915 18.164 73.117 1.00 55.08 C -ATOM 8222 O THR B 527 66.168 17.473 73.810 1.00 56.74 O -ATOM 8223 CB THR B 527 66.778 17.758 70.670 1.00 52.99 C -ATOM 8224 OG1 THR B 527 66.249 18.242 69.431 1.00 52.07 O -ATOM 8225 CG2 THR B 527 66.182 16.402 70.972 1.00 51.44 C -ATOM 0 H THR B 527 67.775 20.021 70.815 1.00 55.37 H new -ATOM 0 HA THR B 527 65.362 18.925 71.796 1.00 54.31 H new -ATOM 0 HB THR B 527 67.871 17.659 70.597 1.00 52.99 H new -ATOM 0 HG1 THR B 527 66.620 19.151 69.242 1.00 52.07 H new -ATOM 0 HG21 THR B 527 66.429 15.703 70.159 1.00 51.44 H new -ATOM 0 HG22 THR B 527 66.594 16.022 71.919 1.00 51.44 H new -ATOM 0 HG23 THR B 527 65.089 16.492 71.058 1.00 51.44 H new -ATOM 8226 N ALA B 528 68.161 18.457 73.468 1.00 54.88 N -ATOM 8227 CA ALA B 528 68.746 17.955 74.703 1.00 54.41 C -ATOM 8228 C ALA B 528 68.176 18.707 75.884 1.00 54.15 C -ATOM 8229 O ALA B 528 67.872 18.106 76.917 1.00 54.44 O -ATOM 8230 CB ALA B 528 70.267 18.113 74.669 1.00 54.40 C -ATOM 0 H ALA B 528 68.774 19.030 72.924 1.00 54.88 H new -ATOM 0 HA ALA B 528 68.503 16.887 74.804 1.00 54.41 H new -ATOM 0 HB1 ALA B 528 70.697 17.731 75.607 1.00 54.40 H new -ATOM 0 HB2 ALA B 528 70.676 17.545 73.820 1.00 54.40 H new -ATOM 0 HB3 ALA B 528 70.523 19.177 74.556 1.00 54.40 H new -ATOM 8231 N LEU B 529 68.043 20.025 75.729 1.00 53.20 N -ATOM 8232 CA LEU B 529 67.508 20.877 76.785 1.00 51.94 C -ATOM 8233 C LEU B 529 66.106 20.431 77.185 1.00 51.33 C -ATOM 8234 O LEU B 529 65.770 20.432 78.368 1.00 51.49 O -ATOM 8235 CB LEU B 529 67.481 22.334 76.333 1.00 51.87 C -ATOM 8236 CG LEU B 529 67.028 23.278 77.433 1.00 50.91 C -ATOM 8237 CD1 LEU B 529 67.957 23.126 78.602 1.00 51.82 C -ATOM 8238 CD2 LEU B 529 67.030 24.706 76.941 1.00 52.74 C -ATOM 0 H LEU B 529 68.295 20.515 74.894 1.00 53.20 H new -ATOM 0 HA LEU B 529 68.167 20.787 77.661 1.00 51.94 H new -ATOM 0 HB2 LEU B 529 68.485 22.627 75.994 1.00 51.87 H new -ATOM 0 HB3 LEU B 529 66.808 22.434 75.469 1.00 51.87 H new -ATOM 0 HG LEU B 529 66.000 23.029 77.736 1.00 50.91 H new -ATOM 0 HD11 LEU B 529 67.644 23.803 79.410 1.00 51.82 H new -ATOM 0 HD12 LEU B 529 67.927 22.087 78.962 1.00 51.82 H new -ATOM 0 HD13 LEU B 529 68.982 23.376 78.291 1.00 51.82 H new -ATOM 0 HD21 LEU B 529 66.700 25.374 77.750 1.00 52.74 H new -ATOM 0 HD22 LEU B 529 68.047 24.985 76.628 1.00 52.74 H new -ATOM 0 HD23 LEU B 529 66.345 24.801 76.086 1.00 52.74 H new -ATOM 8239 N VAL B 530 65.291 20.049 76.204 1.00 49.86 N -ATOM 8240 CA VAL B 530 63.933 19.570 76.473 1.00 51.08 C -ATOM 8241 C VAL B 530 64.009 18.288 77.329 1.00 52.76 C -ATOM 8242 O VAL B 530 63.347 18.183 78.366 1.00 52.09 O -ATOM 8243 CB VAL B 530 63.168 19.286 75.133 1.00 49.61 C -ATOM 8244 CG1 VAL B 530 61.767 18.735 75.399 1.00 46.37 C -ATOM 8245 CG2 VAL B 530 63.075 20.570 74.323 1.00 49.93 C -ATOM 0 H VAL B 530 65.540 20.061 75.236 1.00 49.86 H new -ATOM 0 HA VAL B 530 63.379 20.346 77.021 1.00 51.08 H new -ATOM 0 HB VAL B 530 63.728 18.527 74.567 1.00 49.61 H new -ATOM 0 HG11 VAL B 530 61.259 18.547 74.442 1.00 46.37 H new -ATOM 0 HG12 VAL B 530 61.844 17.794 75.964 1.00 46.37 H new -ATOM 0 HG13 VAL B 530 61.189 19.467 75.983 1.00 46.37 H new -ATOM 0 HG21 VAL B 530 62.539 20.373 73.383 1.00 49.93 H new -ATOM 0 HG22 VAL B 530 62.531 21.331 74.902 1.00 49.93 H new -ATOM 0 HG23 VAL B 530 64.088 20.936 74.097 1.00 49.93 H new -ATOM 8246 N GLU B 531 64.829 17.329 76.893 1.00 54.61 N -ATOM 8247 CA GLU B 531 65.015 16.059 77.607 1.00 55.77 C -ATOM 8248 C GLU B 531 65.486 16.309 79.037 1.00 56.98 C -ATOM 8249 O GLU B 531 65.123 15.577 79.962 1.00 57.58 O -ATOM 8250 CB GLU B 531 66.050 15.185 76.890 1.00 54.60 C -ATOM 8251 CG GLU B 531 65.583 14.623 75.559 1.00 51.81 C -ATOM 8252 CD GLU B 531 64.309 13.817 75.693 1.00 50.97 C -ATOM 8253 OE1 GLU B 531 64.042 13.301 76.801 1.00 48.71 O -ATOM 8254 OE2 GLU B 531 63.584 13.687 74.685 1.00 50.74 O -ATOM 0 H GLU B 531 65.371 17.406 76.056 1.00 54.61 H new -ATOM 0 HA GLU B 531 64.045 15.541 77.626 1.00 55.77 H new -ATOM 0 HB2 GLU B 531 66.961 15.779 76.724 1.00 54.60 H new -ATOM 0 HB3 GLU B 531 66.326 14.350 77.550 1.00 54.60 H new -ATOM 0 HG2 GLU B 531 65.419 15.449 74.852 1.00 51.81 H new -ATOM 0 HG3 GLU B 531 66.374 13.987 75.134 1.00 51.81 H new -ATOM 8255 N LEU B 532 66.299 17.346 79.207 1.00 57.96 N -ATOM 8256 CA LEU B 532 66.809 17.701 80.521 1.00 59.45 C -ATOM 8257 C LEU B 532 65.687 18.245 81.412 1.00 59.54 C -ATOM 8258 O LEU B 532 65.702 18.064 82.627 1.00 60.44 O -ATOM 8259 CB LEU B 532 67.910 18.756 80.404 1.00 60.71 C -ATOM 8260 CG LEU B 532 68.649 19.005 81.727 1.00 64.30 C -ATOM 8261 CD1 LEU B 532 69.549 17.794 82.026 1.00 63.12 C -ATOM 8262 CD2 LEU B 532 69.477 20.287 81.646 1.00 64.39 C -ATOM 0 H LEU B 532 66.611 17.941 78.466 1.00 57.96 H new -ATOM 0 HA LEU B 532 67.223 16.789 80.976 1.00 59.45 H new -ATOM 0 HB2 LEU B 532 68.635 18.438 79.640 1.00 60.71 H new -ATOM 0 HB3 LEU B 532 67.468 19.701 80.054 1.00 60.71 H new -ATOM 0 HG LEU B 532 67.919 19.130 82.541 1.00 64.30 H new -ATOM 0 HD11 LEU B 532 70.085 17.960 82.972 1.00 63.12 H new -ATOM 0 HD12 LEU B 532 68.930 16.888 82.109 1.00 63.12 H new -ATOM 0 HD13 LEU B 532 70.276 17.667 81.211 1.00 63.12 H new -ATOM 0 HD21 LEU B 532 69.998 20.448 82.601 1.00 64.39 H new -ATOM 0 HD22 LEU B 532 70.216 20.196 80.836 1.00 64.39 H new -ATOM 0 HD23 LEU B 532 68.814 21.140 81.442 1.00 64.39 H new -ATOM 8263 N VAL B 533 64.712 18.915 80.814 1.00 58.40 N -ATOM 8264 CA VAL B 533 63.622 19.470 81.602 1.00 56.28 C -ATOM 8265 C VAL B 533 62.619 18.372 81.899 1.00 55.08 C -ATOM 8266 O VAL B 533 62.007 18.350 82.961 1.00 55.05 O -ATOM 8267 CB VAL B 533 62.928 20.637 80.856 1.00 55.44 C -ATOM 8268 CG1 VAL B 533 61.776 21.178 81.682 1.00 55.80 C -ATOM 8269 CG2 VAL B 533 63.934 21.737 80.572 1.00 52.99 C -ATOM 0 H VAL B 533 64.654 19.081 79.830 1.00 58.40 H new -ATOM 0 HA VAL B 533 64.031 19.870 82.542 1.00 56.28 H new -ATOM 0 HB VAL B 533 62.528 20.264 79.902 1.00 55.44 H new -ATOM 0 HG11 VAL B 533 61.293 22.005 81.141 1.00 55.80 H new -ATOM 0 HG12 VAL B 533 61.042 20.377 81.858 1.00 55.80 H new -ATOM 0 HG13 VAL B 533 62.156 21.544 82.647 1.00 55.80 H new -ATOM 0 HG21 VAL B 533 63.436 22.562 80.042 1.00 52.99 H new -ATOM 0 HG22 VAL B 533 64.350 22.108 81.520 1.00 52.99 H new -ATOM 0 HG23 VAL B 533 64.747 21.339 79.947 1.00 52.99 H new -ATOM 8270 N LYS B 534 62.457 17.449 80.966 1.00 54.07 N -ATOM 8271 CA LYS B 534 61.527 16.360 81.186 1.00 54.86 C -ATOM 8272 C LYS B 534 62.019 15.470 82.340 1.00 57.95 C -ATOM 8273 O LYS B 534 61.234 14.775 82.983 1.00 56.86 O -ATOM 8274 CB LYS B 534 61.368 15.540 79.898 1.00 51.04 C -ATOM 8275 CG LYS B 534 60.668 16.297 78.776 1.00 47.76 C -ATOM 8276 CD LYS B 534 60.306 15.361 77.642 1.00 45.64 C -ATOM 8277 CE LYS B 534 59.282 15.964 76.704 1.00 42.87 C -ATOM 8278 NZ LYS B 534 58.827 14.972 75.691 1.00 41.54 N -ATOM 0 H LYS B 534 62.936 17.432 80.088 1.00 54.07 H new -ATOM 0 HA LYS B 534 60.545 16.773 81.461 1.00 54.86 H new -ATOM 0 HB2 LYS B 534 62.362 15.223 79.550 1.00 51.04 H new -ATOM 0 HB3 LYS B 534 60.799 14.626 80.123 1.00 51.04 H new -ATOM 0 HG2 LYS B 534 59.759 16.780 79.164 1.00 47.76 H new -ATOM 0 HG3 LYS B 534 61.323 17.098 78.402 1.00 47.76 H new -ATOM 0 HD2 LYS B 534 61.214 15.107 77.075 1.00 45.64 H new -ATOM 0 HD3 LYS B 534 59.912 14.421 78.057 1.00 45.64 H new -ATOM 0 HE2 LYS B 534 58.418 16.324 77.282 1.00 42.87 H new -ATOM 0 HE3 LYS B 534 59.716 16.838 76.196 1.00 42.87 H new -ATOM 0 HZ1 LYS B 534 58.062 15.353 75.171 1.00 41.54 H new -ATOM 0 HZ2 LYS B 534 59.581 14.761 75.068 1.00 41.54 H new -ATOM 0 HZ3 LYS B 534 58.532 14.135 76.152 1.00 41.54 H new -ATOM 8279 N HIS B 535 63.318 15.524 82.606 1.00 61.78 N -ATOM 8280 CA HIS B 535 63.938 14.714 83.643 1.00 66.42 C -ATOM 8281 C HIS B 535 63.963 15.419 85.001 1.00 68.44 C -ATOM 8282 O HIS B 535 63.587 14.839 86.020 1.00 69.10 O -ATOM 8283 CB HIS B 535 65.359 14.355 83.202 1.00 69.97 C -ATOM 8284 CG HIS B 535 66.133 13.565 84.215 1.00 73.63 C -ATOM 8285 ND1 HIS B 535 65.781 12.287 84.596 1.00 75.71 N -ATOM 8286 CD2 HIS B 535 67.247 13.874 84.923 1.00 74.49 C -ATOM 8287 CE1 HIS B 535 66.645 11.842 85.494 1.00 76.32 C -ATOM 8288 NE2 HIS B 535 67.544 12.786 85.710 1.00 76.22 N -ATOM 0 H HIS B 535 63.957 16.119 82.118 1.00 61.78 H new -ATOM 0 HA HIS B 535 63.335 13.804 83.775 1.00 66.42 H new -ATOM 0 HB2 HIS B 535 65.306 13.779 82.266 1.00 69.97 H new -ATOM 0 HB3 HIS B 535 65.907 15.282 82.979 1.00 69.97 H new -ATOM 0 HD1 HIS B 535 64.995 11.776 84.248 1.00 75.71 H new -ATOM 0 HD2 HIS B 535 67.809 14.819 84.877 1.00 74.49 H new -ATOM 0 HE1 HIS B 535 66.619 10.855 85.978 1.00 76.32 H new -ATOM 8289 N LYS B 536 64.404 16.670 85.012 1.00 70.16 N -ATOM 8290 CA LYS B 536 64.452 17.438 86.238 1.00 72.35 C -ATOM 8291 C LYS B 536 63.608 18.717 86.110 1.00 73.75 C -ATOM 8292 O LYS B 536 64.138 19.826 86.089 1.00 73.37 O -ATOM 8293 CB LYS B 536 65.906 17.775 86.591 1.00 72.80 C -ATOM 0 H LYS B 536 64.725 17.159 84.201 1.00 70.16 H new -ATOM 0 HA LYS B 536 64.027 16.832 87.052 1.00 72.35 H new -ATOM 8294 N PRO B 537 62.269 18.577 86.025 1.00 75.64 N -ATOM 8295 CA PRO B 537 61.377 19.741 85.906 1.00 78.17 C -ATOM 8296 C PRO B 537 61.619 20.787 86.985 1.00 81.40 C -ATOM 8297 O PRO B 537 62.098 21.884 86.703 1.00 82.06 O -ATOM 8298 CB PRO B 537 59.982 19.142 86.053 1.00 76.87 C -ATOM 8299 CG PRO B 537 60.130 17.790 85.534 1.00 76.03 C -ATOM 8300 CD PRO B 537 61.497 17.325 85.978 1.00 75.31 C -ATOM 0 HA PRO B 537 61.537 20.273 84.957 1.00 78.17 H new -ATOM 0 HB2 PRO B 537 59.653 19.138 87.103 1.00 76.87 H new -ATOM 0 HB3 PRO B 537 59.235 19.714 85.483 1.00 76.87 H new -ATOM 0 HG2 PRO B 537 59.342 17.129 85.925 1.00 76.03 H new -ATOM 0 HG3 PRO B 537 60.046 17.777 84.437 1.00 76.03 H new -ATOM 0 HD2 PRO B 537 61.461 16.831 86.960 1.00 75.31 H new -ATOM 0 HD3 PRO B 537 61.932 16.604 85.271 1.00 75.31 H new -ATOM 8301 N LYS B 538 61.291 20.425 88.226 1.00 85.16 N -ATOM 8302 CA LYS B 538 61.435 21.318 89.372 1.00 87.97 C -ATOM 8303 C LYS B 538 62.748 22.102 89.386 1.00 89.46 C -ATOM 8304 O LYS B 538 62.884 23.072 90.132 1.00 90.21 O -ATOM 8305 CB LYS B 538 61.287 20.523 90.676 1.00 89.63 C -ATOM 8306 CG LYS B 538 61.382 21.365 91.956 1.00 92.41 C -ATOM 8307 CD LYS B 538 60.201 22.319 92.113 1.00 94.65 C -ATOM 8308 CE LYS B 538 60.419 23.257 93.289 1.00 96.22 C -ATOM 8309 NZ LYS B 538 59.275 24.185 93.489 1.00 97.29 N -ATOM 0 H LYS B 538 60.926 19.523 88.458 1.00 85.16 H new -ATOM 0 HA LYS B 538 60.632 22.065 89.282 1.00 87.97 H new -ATOM 0 HB2 LYS B 538 60.316 20.005 90.665 1.00 89.63 H new -ATOM 0 HB3 LYS B 538 62.065 19.746 90.706 1.00 89.63 H new -ATOM 0 HG2 LYS B 538 61.429 20.697 92.829 1.00 92.41 H new -ATOM 0 HG3 LYS B 538 62.318 21.943 91.943 1.00 92.41 H new -ATOM 0 HD2 LYS B 538 60.070 22.904 91.190 1.00 94.65 H new -ATOM 0 HD3 LYS B 538 59.276 21.744 92.263 1.00 94.65 H new -ATOM 0 HE2 LYS B 538 60.573 22.665 94.204 1.00 96.22 H new -ATOM 0 HE3 LYS B 538 61.337 23.840 93.125 1.00 96.22 H new -ATOM 0 HZ1 LYS B 538 59.461 24.781 94.270 1.00 97.29 H new -ATOM 0 HZ2 LYS B 538 59.149 24.742 92.668 1.00 97.29 H new -ATOM 0 HZ3 LYS B 538 58.444 23.657 93.664 1.00 97.29 H new -ATOM 8310 N ALA B 539 63.705 21.695 88.556 1.00 90.57 N -ATOM 8311 CA ALA B 539 64.986 22.384 88.497 1.00 92.05 C -ATOM 8312 C ALA B 539 64.782 23.850 88.150 1.00 92.96 C -ATOM 8313 O ALA B 539 63.816 24.203 87.482 1.00 92.89 O -ATOM 8314 CB ALA B 539 65.888 21.727 87.478 1.00 91.35 C -ATOM 0 H ALA B 539 63.619 20.916 87.935 1.00 90.57 H new -ATOM 0 HA ALA B 539 65.464 22.320 89.485 1.00 92.05 H new -ATOM 0 HB1 ALA B 539 66.851 22.257 87.444 1.00 91.35 H new -ATOM 0 HB2 ALA B 539 66.058 20.677 87.760 1.00 91.35 H new -ATOM 0 HB3 ALA B 539 65.413 21.767 86.487 1.00 91.35 H new -ATOM 8315 N THR B 540 65.696 24.703 88.600 1.00 95.18 N -ATOM 8316 CA THR B 540 65.586 26.133 88.332 1.00 97.29 C -ATOM 8317 C THR B 540 66.130 26.539 86.970 1.00 98.68 C -ATOM 8318 O THR B 540 66.980 25.857 86.396 1.00 98.92 O -ATOM 8319 CB THR B 540 66.311 26.980 89.409 1.00 97.45 C -ATOM 8320 OG1 THR B 540 66.131 28.372 89.119 1.00 98.13 O -ATOM 8321 CG2 THR B 540 67.800 26.671 89.429 1.00 97.30 C -ATOM 0 H THR B 540 66.498 24.439 89.136 1.00 95.18 H new -ATOM 0 HA THR B 540 64.505 26.333 88.352 1.00 97.29 H new -ATOM 0 HB THR B 540 65.882 26.734 90.392 1.00 97.45 H new -ATOM 0 HG1 THR B 540 66.596 28.921 89.814 1.00 98.13 H new -ATOM 0 HG21 THR B 540 68.292 27.283 90.200 1.00 97.30 H new -ATOM 0 HG22 THR B 540 67.951 25.605 89.656 1.00 97.30 H new -ATOM 0 HG23 THR B 540 68.236 26.901 88.446 1.00 97.30 H new -ATOM 8322 N LYS B 541 65.631 27.665 86.470 1.00 99.92 N -ATOM 8323 CA LYS B 541 66.046 28.205 85.181 1.00101.25 C -ATOM 8324 C LYS B 541 67.547 28.517 85.170 1.00101.88 C -ATOM 8325 O LYS B 541 68.250 28.217 84.203 1.00102.02 O -ATOM 8326 CB LYS B 541 65.242 29.472 84.872 1.00101.36 C -ATOM 0 H LYS B 541 64.941 28.217 86.938 1.00 99.92 H new -ATOM 0 HA LYS B 541 65.852 27.448 84.407 1.00101.25 H new -ATOM 8327 N GLU B 542 68.029 29.128 86.248 1.00102.26 N -ATOM 8328 CA GLU B 542 69.444 29.462 86.368 1.00102.54 C -ATOM 8329 C GLU B 542 70.292 28.201 86.260 1.00102.74 C -ATOM 8330 O GLU B 542 71.143 28.081 85.376 1.00102.37 O -ATOM 8331 CB GLU B 542 69.712 30.152 87.710 1.00102.88 C -ATOM 8332 CG GLU B 542 69.456 31.649 87.702 1.00103.66 C -ATOM 8333 CD GLU B 542 70.393 32.380 86.758 1.00104.60 C -ATOM 8334 OE1 GLU B 542 71.622 32.230 86.918 1.00105.13 O -ATOM 8335 OE2 GLU B 542 69.906 33.100 85.860 1.00104.81 O -ATOM 0 H GLU B 542 67.472 29.396 87.034 1.00102.26 H new -ATOM 0 HA GLU B 542 69.714 30.148 85.551 1.00102.54 H new -ATOM 0 HB2 GLU B 542 69.080 29.687 88.481 1.00102.88 H new -ATOM 0 HB3 GLU B 542 70.758 29.972 88.000 1.00102.88 H new -ATOM 0 HG2 GLU B 542 68.414 31.841 87.405 1.00103.66 H new -ATOM 0 HG3 GLU B 542 69.579 32.047 88.720 1.00103.66 H new -ATOM 8336 N GLN B 543 70.045 27.260 87.164 1.00103.06 N -ATOM 8337 CA GLN B 543 70.781 26.007 87.185 1.00103.91 C -ATOM 8338 C GLN B 543 70.698 25.317 85.830 1.00103.49 C -ATOM 8339 O GLN B 543 71.613 24.604 85.434 1.00102.22 O -ATOM 8340 CB GLN B 543 70.214 25.102 88.286 1.00104.58 C -ATOM 8341 CG GLN B 543 70.799 23.709 88.379 1.00105.70 C -ATOM 8342 CD GLN B 543 70.248 22.947 89.571 1.00106.48 C -ATOM 8343 OE1 GLN B 543 69.151 23.242 90.056 1.00106.19 O -ATOM 8344 NE2 GLN B 543 70.999 21.953 90.040 1.00107.12 N -ATOM 0 H GLN B 543 69.351 27.343 87.879 1.00103.06 H new -ATOM 0 HA GLN B 543 71.840 26.213 87.397 1.00103.91 H new -ATOM 0 HB2 GLN B 543 70.361 25.603 89.254 1.00104.58 H new -ATOM 0 HB3 GLN B 543 69.129 25.011 88.133 1.00104.58 H new -ATOM 0 HG2 GLN B 543 70.577 23.155 87.455 1.00105.70 H new -ATOM 0 HG3 GLN B 543 71.894 23.775 88.460 1.00105.70 H new -ATOM 0 HE21 GLN B 543 70.681 21.410 90.817 1.00107.12 H new -ATOM 0 HE22 GLN B 543 71.881 21.750 89.615 1.00107.12 H new -ATOM 8345 N LEU B 544 69.599 25.543 85.119 1.00104.23 N -ATOM 8346 CA LEU B 544 69.400 24.935 83.813 1.00105.39 C -ATOM 8347 C LEU B 544 70.480 25.433 82.861 1.00106.97 C -ATOM 8348 O LEU B 544 71.076 24.646 82.124 1.00106.99 O -ATOM 8349 CB LEU B 544 68.009 25.279 83.279 1.00104.38 C -ATOM 8350 CG LEU B 544 67.389 24.218 82.367 1.00103.99 C -ATOM 8351 CD1 LEU B 544 67.403 22.864 83.063 1.00103.25 C -ATOM 8352 CD2 LEU B 544 65.975 24.622 82.023 1.00104.65 C -ATOM 0 H LEU B 544 68.849 26.131 85.421 1.00104.23 H new -ATOM 0 HA LEU B 544 69.472 23.841 83.899 1.00105.39 H new -ATOM 0 HB2 LEU B 544 67.336 25.447 84.133 1.00104.38 H new -ATOM 0 HB3 LEU B 544 68.069 26.228 82.725 1.00104.38 H new -ATOM 0 HG LEU B 544 67.975 24.138 81.440 1.00103.99 H new -ATOM 0 HD11 LEU B 544 66.956 22.107 82.402 1.00103.25 H new -ATOM 0 HD12 LEU B 544 68.440 22.581 83.295 1.00103.25 H new -ATOM 0 HD13 LEU B 544 66.823 22.924 83.995 1.00103.25 H new -ATOM 0 HD21 LEU B 544 65.525 23.862 81.367 1.00104.65 H new -ATOM 0 HD22 LEU B 544 65.382 24.706 82.946 1.00104.65 H new -ATOM 0 HD23 LEU B 544 65.986 25.592 81.505 1.00104.65 H new -ATOM 8353 N LYS B 545 70.740 26.739 82.886 1.00109.11 N -ATOM 8354 CA LYS B 545 71.775 27.324 82.038 1.00111.16 C -ATOM 8355 C LYS B 545 73.154 26.924 82.552 1.00112.65 C -ATOM 8356 O LYS B 545 74.126 26.901 81.799 1.00112.53 O -ATOM 8357 CB LYS B 545 71.660 28.853 82.014 1.00111.39 C -ATOM 8358 CG LYS B 545 70.414 29.376 81.320 1.00111.91 C -ATOM 8359 CD LYS B 545 70.505 30.876 81.042 1.00112.22 C -ATOM 8360 CE LYS B 545 70.535 31.699 82.321 1.00112.50 C -ATOM 8361 NZ LYS B 545 70.598 33.164 82.038 1.00113.02 N -ATOM 0 H LYS B 545 70.261 27.395 83.469 1.00109.11 H new -ATOM 0 HA LYS B 545 71.638 26.945 81.015 1.00111.16 H new -ATOM 0 HB2 LYS B 545 71.673 29.226 83.049 1.00111.39 H new -ATOM 0 HB3 LYS B 545 72.546 29.268 81.512 1.00111.39 H new -ATOM 0 HG2 LYS B 545 70.268 28.836 80.373 1.00111.91 H new -ATOM 0 HG3 LYS B 545 69.533 29.172 81.946 1.00111.91 H new -ATOM 0 HD2 LYS B 545 71.411 31.083 80.454 1.00112.22 H new -ATOM 0 HD3 LYS B 545 69.646 31.186 80.429 1.00112.22 H new -ATOM 0 HE2 LYS B 545 69.638 31.479 82.919 1.00112.50 H new -ATOM 0 HE3 LYS B 545 71.405 31.405 82.926 1.00112.50 H new -ATOM 0 HZ1 LYS B 545 70.616 33.670 82.900 1.00113.02 H new -ATOM 0 HZ2 LYS B 545 71.426 33.368 81.515 1.00113.02 H new -ATOM 0 HZ3 LYS B 545 69.794 33.437 81.509 1.00113.02 H new -ATOM 8362 N ALA B 546 73.228 26.608 83.841 1.00114.49 N -ATOM 8363 CA ALA B 546 74.483 26.200 84.459 1.00116.03 C -ATOM 8364 C ALA B 546 75.046 24.975 83.746 1.00117.01 C -ATOM 8365 O ALA B 546 76.260 24.838 83.604 1.00117.92 O -ATOM 8366 CB ALA B 546 74.267 25.891 85.938 1.00116.43 C -ATOM 0 H ALA B 546 72.447 26.627 84.466 1.00114.49 H new -ATOM 0 HA ALA B 546 75.204 27.026 84.371 1.00116.03 H new -ATOM 0 HB1 ALA B 546 75.221 25.585 86.392 1.00116.43 H new -ATOM 0 HB2 ALA B 546 73.890 26.789 86.449 1.00116.43 H new -ATOM 0 HB3 ALA B 546 73.535 25.077 86.040 1.00116.43 H new -ATOM 8367 N VAL B 547 74.164 24.086 83.298 1.00117.39 N -ATOM 8368 CA VAL B 547 74.597 22.880 82.600 1.00117.59 C -ATOM 8369 C VAL B 547 74.521 23.097 81.096 1.00117.46 C -ATOM 8370 O VAL B 547 75.264 22.483 80.333 1.00117.40 O -ATOM 8371 CB VAL B 547 73.723 21.665 82.968 1.00117.78 C -ATOM 8372 CG1 VAL B 547 72.321 21.842 82.408 1.00117.61 C -ATOM 8373 CG2 VAL B 547 74.361 20.390 82.441 1.00117.78 C -ATOM 0 H VAL B 547 73.173 24.175 83.402 1.00117.39 H new -ATOM 0 HA VAL B 547 75.633 22.675 82.908 1.00117.59 H new -ATOM 0 HB VAL B 547 73.649 21.589 84.063 1.00117.78 H new -ATOM 0 HG11 VAL B 547 71.706 20.970 82.676 1.00117.61 H new -ATOM 0 HG12 VAL B 547 71.870 22.752 82.829 1.00117.61 H new -ATOM 0 HG13 VAL B 547 72.372 21.932 81.313 1.00117.61 H new -ATOM 0 HG21 VAL B 547 73.732 19.528 82.707 1.00117.78 H new -ATOM 0 HG22 VAL B 547 74.454 20.451 81.347 1.00117.78 H new -ATOM 0 HG23 VAL B 547 75.359 20.267 82.887 1.00117.78 H new -ATOM 8374 N MET B 548 73.613 23.971 80.676 1.00117.40 N -ATOM 8375 CA MET B 548 73.448 24.275 79.263 1.00118.07 C -ATOM 8376 C MET B 548 74.723 24.924 78.739 1.00118.22 C -ATOM 8377 O MET B 548 75.273 24.503 77.720 1.00118.14 O -ATOM 8378 CB MET B 548 72.267 25.222 79.059 1.00118.67 C -ATOM 8379 CG MET B 548 71.137 24.642 78.224 1.00119.47 C -ATOM 8380 SD MET B 548 71.646 24.148 76.561 1.00119.83 S -ATOM 8381 CE MET B 548 71.626 22.354 76.713 1.00120.05 C -ATOM 0 H MET B 548 72.994 24.470 81.282 1.00117.40 H new -ATOM 0 HA MET B 548 73.251 23.343 78.713 1.00118.07 H new -ATOM 0 HB2 MET B 548 71.869 25.510 80.043 1.00118.67 H new -ATOM 0 HB3 MET B 548 72.629 26.142 78.576 1.00118.67 H new -ATOM 0 HG2 MET B 548 70.719 23.768 78.745 1.00119.47 H new -ATOM 0 HG3 MET B 548 70.331 25.386 78.146 1.00119.47 H new -ATOM 0 HE1 MET B 548 71.922 21.901 75.755 1.00120.05 H new -ATOM 0 HE2 MET B 548 72.332 22.044 77.498 1.00120.05 H new -ATOM 0 HE3 MET B 548 70.612 22.019 76.979 1.00120.05 H new -ATOM 8382 N ASP B 549 75.187 25.955 79.438 1.00118.40 N -ATOM 8383 CA ASP B 549 76.407 26.646 79.043 1.00118.06 C -ATOM 8384 C ASP B 549 77.542 25.638 79.047 1.00117.55 C -ATOM 8385 O ASP B 549 78.482 25.743 78.261 1.00117.80 O -ATOM 8386 CB ASP B 549 76.713 27.794 80.013 1.00118.52 C -ATOM 8387 CG ASP B 549 75.842 29.016 79.765 1.00118.68 C -ATOM 8388 OD1 ASP B 549 75.961 29.619 78.677 1.00118.11 O -ATOM 8389 OD2 ASP B 549 75.042 29.374 80.655 1.00118.64 O -ATOM 0 H ASP B 549 74.748 26.320 80.259 1.00118.40 H new -ATOM 0 HA ASP B 549 76.285 27.078 78.039 1.00118.06 H new -ATOM 0 HB2 ASP B 549 76.565 27.446 81.046 1.00118.52 H new -ATOM 0 HB3 ASP B 549 77.772 28.077 79.918 1.00118.52 H new -ATOM 8390 N ASP B 550 77.439 24.655 79.937 1.00116.97 N -ATOM 8391 CA ASP B 550 78.442 23.601 80.049 1.00116.43 C -ATOM 8392 C ASP B 550 78.269 22.611 78.899 1.00116.05 C -ATOM 8393 O ASP B 550 79.164 21.814 78.609 1.00115.42 O -ATOM 8394 CB ASP B 550 78.301 22.871 81.390 1.00116.43 C -ATOM 8395 CG ASP B 550 78.816 23.693 82.565 1.00116.36 C -ATOM 8396 OD1 ASP B 550 78.478 24.892 82.653 1.00116.44 O -ATOM 8397 OD2 ASP B 550 79.558 23.141 83.404 1.00115.80 O -ATOM 0 H ASP B 550 76.680 24.568 80.583 1.00116.97 H new -ATOM 0 HA ASP B 550 79.444 24.052 79.999 1.00116.43 H new -ATOM 0 HB2 ASP B 550 77.243 22.623 81.558 1.00116.43 H new -ATOM 0 HB3 ASP B 550 78.851 21.920 81.344 1.00116.43 H new -ATOM 8398 N PHE B 551 77.110 22.668 78.250 1.00116.00 N -ATOM 8399 CA PHE B 551 76.830 21.788 77.129 1.00116.11 C -ATOM 8400 C PHE B 551 77.540 22.343 75.905 1.00115.56 C -ATOM 8401 O PHE B 551 77.839 21.610 74.965 1.00115.40 O -ATOM 8402 CB PHE B 551 75.325 21.709 76.861 1.00116.36 C -ATOM 8403 CG PHE B 551 74.947 20.630 75.888 1.00117.46 C -ATOM 8404 CD1 PHE B 551 74.880 19.300 76.293 1.00117.67 C -ATOM 8405 CD2 PHE B 551 74.709 20.933 74.551 1.00117.75 C -ATOM 8406 CE1 PHE B 551 74.586 18.280 75.377 1.00118.75 C -ATOM 8407 CE2 PHE B 551 74.414 19.923 73.626 1.00118.46 C -ATOM 8408 CZ PHE B 551 74.353 18.594 74.041 1.00118.60 C -ATOM 0 H PHE B 551 76.369 23.300 78.478 1.00116.00 H new -ATOM 0 HA PHE B 551 77.187 20.773 77.359 1.00116.11 H new -ATOM 0 HB2 PHE B 551 74.800 21.535 77.812 1.00116.36 H new -ATOM 0 HB3 PHE B 551 74.978 22.679 76.474 1.00116.36 H new -ATOM 0 HD1 PHE B 551 75.060 19.045 77.348 1.00117.67 H new -ATOM 0 HD2 PHE B 551 74.753 21.980 74.216 1.00117.75 H new -ATOM 0 HE1 PHE B 551 74.540 17.234 75.713 1.00118.75 H new -ATOM 0 HE2 PHE B 551 74.231 20.179 72.572 1.00118.46 H new -ATOM 0 HZ PHE B 551 74.122 17.798 73.317 1.00118.60 H new -ATOM 8409 N ALA B 552 77.798 23.648 75.923 1.00115.44 N -ATOM 8410 CA ALA B 552 78.488 24.309 74.823 1.00115.40 C -ATOM 8411 C ALA B 552 79.935 23.840 74.803 1.00115.60 C -ATOM 8412 O ALA B 552 80.459 23.461 73.761 1.00115.30 O -ATOM 8413 CB ALA B 552 78.433 25.815 74.995 1.00115.62 C -ATOM 0 H ALA B 552 77.543 24.256 76.675 1.00115.44 H new -ATOM 0 HA ALA B 552 77.997 24.052 73.872 1.00115.40 H new -ATOM 0 HB1 ALA B 552 78.957 26.300 74.158 1.00115.62 H new -ATOM 0 HB2 ALA B 552 77.384 26.145 75.010 1.00115.62 H new -ATOM 0 HB3 ALA B 552 78.918 26.094 75.942 1.00115.62 H new -ATOM 8414 N ALA B 553 80.583 23.865 75.960 1.00116.29 N -ATOM 8415 CA ALA B 553 81.965 23.419 76.052 1.00117.36 C -ATOM 8416 C ALA B 553 82.032 21.934 75.715 1.00118.02 C -ATOM 8417 O ALA B 553 83.020 21.458 75.166 1.00118.14 O -ATOM 8418 CB ALA B 553 82.502 23.664 77.455 1.00117.02 C -ATOM 0 H ALA B 553 80.186 24.180 76.822 1.00116.29 H new -ATOM 0 HA ALA B 553 82.583 23.985 75.340 1.00117.36 H new -ATOM 0 HB1 ALA B 553 83.546 23.323 77.513 1.00117.02 H new -ATOM 0 HB2 ALA B 553 82.454 24.739 77.684 1.00117.02 H new -ATOM 0 HB3 ALA B 553 81.894 23.107 78.183 1.00117.02 H new -ATOM 8419 N PHE B 554 80.969 21.207 76.042 1.00119.34 N -ATOM 8420 CA PHE B 554 80.913 19.773 75.782 1.00120.28 C -ATOM 8421 C PHE B 554 80.957 19.442 74.295 1.00120.67 C -ATOM 8422 O PHE B 554 81.365 18.348 73.912 1.00121.13 O -ATOM 8423 CB PHE B 554 79.647 19.171 76.401 1.00120.16 C -ATOM 0 H PHE B 554 80.151 21.580 76.479 1.00119.34 H new -ATOM 0 HA PHE B 554 81.808 19.333 76.246 1.00120.28 H new -ATOM 8424 N VAL B 555 80.530 20.380 73.456 1.00121.16 N -ATOM 8425 CA VAL B 555 80.534 20.152 72.014 1.00121.94 C -ATOM 8426 C VAL B 555 81.820 20.683 71.388 1.00122.50 C -ATOM 8427 O VAL B 555 82.231 20.243 70.312 1.00122.60 O -ATOM 8428 CB VAL B 555 79.323 20.833 71.329 1.00121.85 C -ATOM 8429 CG1 VAL B 555 79.386 22.344 71.525 1.00121.66 C -ATOM 8430 CG2 VAL B 555 79.289 20.466 69.846 1.00121.71 C -ATOM 0 H VAL B 555 80.188 21.276 73.738 1.00121.16 H new -ATOM 0 HA VAL B 555 80.467 19.065 71.858 1.00121.94 H new -ATOM 0 HB VAL B 555 78.393 20.472 71.793 1.00121.85 H new -ATOM 0 HG11 VAL B 555 78.521 22.814 71.034 1.00121.66 H new -ATOM 0 HG12 VAL B 555 79.368 22.576 72.600 1.00121.66 H new -ATOM 0 HG13 VAL B 555 80.315 22.733 71.082 1.00121.66 H new -ATOM 0 HG21 VAL B 555 78.427 20.953 69.367 1.00121.71 H new -ATOM 0 HG22 VAL B 555 80.217 20.805 69.362 1.00121.71 H new -ATOM 0 HG23 VAL B 555 79.199 19.375 69.740 1.00121.71 H new -ATOM 8431 N GLU B 556 82.454 21.623 72.082 1.00123.36 N -ATOM 8432 CA GLU B 556 83.693 22.244 71.621 1.00124.40 C -ATOM 8433 C GLU B 556 84.911 21.435 72.071 1.00125.74 C -ATOM 8434 O GLU B 556 85.874 21.992 72.597 1.00125.85 O -ATOM 8435 CB GLU B 556 83.778 23.667 72.180 1.00123.54 C -ATOM 8436 CG GLU B 556 84.741 24.595 71.466 1.00122.97 C -ATOM 8437 CD GLU B 556 84.807 25.956 72.129 1.00122.60 C -ATOM 8438 OE1 GLU B 556 83.751 26.446 72.582 1.00122.36 O -ATOM 8439 OE2 GLU B 556 85.908 26.539 72.192 1.00122.62 O -ATOM 0 H GLU B 556 82.130 21.969 72.963 1.00123.36 H new -ATOM 0 HA GLU B 556 83.689 22.272 70.521 1.00124.40 H new -ATOM 0 HB2 GLU B 556 82.774 24.115 72.148 1.00123.54 H new -ATOM 0 HB3 GLU B 556 84.070 23.609 73.239 1.00123.54 H new -ATOM 0 HG2 GLU B 556 85.744 24.144 71.454 1.00122.97 H new -ATOM 0 HG3 GLU B 556 84.428 24.712 70.418 1.00122.97 H new -ATOM 8440 N LYS B 557 84.867 20.122 71.864 1.00127.33 N -ATOM 8441 CA LYS B 557 85.968 19.255 72.272 1.00128.82 C -ATOM 8442 C LYS B 557 86.226 18.141 71.271 1.00130.52 C -ATOM 8443 O LYS B 557 87.238 18.146 70.566 1.00131.04 O -ATOM 8444 CB LYS B 557 85.666 18.635 73.633 1.00128.28 C -ATOM 8445 CG LYS B 557 85.497 19.648 74.750 1.00128.41 C -ATOM 8446 CD LYS B 557 86.771 20.443 74.997 1.00128.46 C -ATOM 8447 CE LYS B 557 86.558 21.527 76.051 1.00128.97 C -ATOM 8448 NZ LYS B 557 87.812 22.289 76.330 1.00129.84 N -ATOM 0 H LYS B 557 84.102 19.647 71.428 1.00127.33 H new -ATOM 0 HA LYS B 557 86.869 19.883 72.325 1.00128.82 H new -ATOM 0 HB2 LYS B 557 84.748 18.034 73.555 1.00128.28 H new -ATOM 0 HB3 LYS B 557 86.480 17.945 73.898 1.00128.28 H new -ATOM 0 HG2 LYS B 557 84.679 20.338 74.497 1.00128.41 H new -ATOM 0 HG3 LYS B 557 85.205 19.128 75.674 1.00128.41 H new -ATOM 0 HD2 LYS B 557 87.572 19.763 75.324 1.00128.46 H new -ATOM 0 HD3 LYS B 557 87.105 20.905 74.056 1.00128.46 H new -ATOM 0 HE2 LYS B 557 85.776 22.221 75.709 1.00128.97 H new -ATOM 0 HE3 LYS B 557 86.195 21.066 76.982 1.00128.97 H new -ATOM 0 HZ1 LYS B 557 87.631 22.987 77.023 1.00129.84 H new -ATOM 0 HZ2 LYS B 557 88.516 21.662 76.664 1.00129.84 H new -ATOM 0 HZ3 LYS B 557 88.129 22.729 75.490 1.00129.84 H new -ATOM 8449 N CYS B 558 85.310 17.178 71.222 1.00132.34 N -ATOM 8450 CA CYS B 558 85.441 16.047 70.307 1.00134.36 C -ATOM 8451 C CYS B 558 85.555 16.378 68.825 1.00133.91 C -ATOM 8452 O CYS B 558 86.351 15.756 68.115 1.00133.93 O -ATOM 8453 CB CYS B 558 84.286 15.067 70.491 1.00136.86 C -ATOM 8454 SG CYS B 558 84.433 14.048 71.985 1.00140.87 S -ATOM 0 H CYS B 558 84.488 17.158 71.791 1.00132.34 H new -ATOM 0 HA CYS B 558 86.409 15.609 70.591 1.00134.36 H new -ATOM 0 HB2 CYS B 558 83.341 15.629 70.532 1.00136.86 H new -ATOM 0 HB3 CYS B 558 84.231 14.409 69.612 1.00136.86 H new -ATOM 8455 N CYS B 559 84.745 17.322 68.348 1.00132.99 N -ATOM 8456 CA CYS B 559 84.779 17.711 66.938 1.00131.92 C -ATOM 8457 C CYS B 559 86.197 18.057 66.468 1.00133.08 C -ATOM 8458 O CYS B 559 86.460 18.212 65.272 1.00133.22 O -ATOM 8459 CB CYS B 559 83.845 18.897 66.700 1.00128.70 C -ATOM 8460 SG CYS B 559 82.090 18.435 66.723 1.00123.55 S -ATOM 0 H CYS B 559 84.075 17.819 68.900 1.00132.99 H new -ATOM 0 HA CYS B 559 84.438 16.847 66.349 1.00131.92 H new -ATOM 0 HB2 CYS B 559 84.027 19.660 67.471 1.00128.70 H new -ATOM 0 HB3 CYS B 559 84.085 19.356 65.730 1.00128.70 H new -ATOM 8461 N LYS B 560 87.110 18.165 67.427 1.00134.13 N -ATOM 8462 CA LYS B 560 88.502 18.493 67.152 1.00134.89 C -ATOM 8463 C LYS B 560 89.404 17.682 68.091 1.00135.96 C -ATOM 8464 O LYS B 560 89.993 18.230 69.024 1.00135.80 O -ATOM 8465 CB LYS B 560 88.732 19.995 67.368 1.00133.82 C -ATOM 8466 CG LYS B 560 88.287 20.500 68.735 1.00132.15 C -ATOM 8467 CD LYS B 560 88.776 21.914 68.967 1.00131.09 C -ATOM 8468 CE LYS B 560 88.441 22.388 70.362 1.00130.17 C -ATOM 8469 NZ LYS B 560 88.984 23.742 70.630 1.00129.29 N -ATOM 0 H LYS B 560 86.909 18.030 68.397 1.00134.13 H new -ATOM 0 HA LYS B 560 88.744 18.244 66.108 1.00134.89 H new -ATOM 0 HB2 LYS B 560 89.802 20.214 67.238 1.00133.82 H new -ATOM 0 HB3 LYS B 560 88.193 20.554 66.589 1.00133.82 H new -ATOM 0 HG2 LYS B 560 87.190 20.470 68.804 1.00132.15 H new -ATOM 0 HG3 LYS B 560 88.677 19.837 69.522 1.00132.15 H new -ATOM 0 HD2 LYS B 560 89.864 21.958 68.813 1.00131.09 H new -ATOM 0 HD3 LYS B 560 88.319 22.589 68.228 1.00131.09 H new -ATOM 0 HE2 LYS B 560 87.349 22.398 70.493 1.00130.17 H new -ATOM 0 HE3 LYS B 560 88.847 21.678 71.098 1.00130.17 H new -ATOM 0 HZ1 LYS B 560 88.743 24.020 71.560 1.00129.29 H new -ATOM 0 HZ2 LYS B 560 89.979 23.727 70.535 1.00129.29 H new -ATOM 0 HZ3 LYS B 560 88.597 24.392 69.977 1.00129.29 H new -ATOM 8470 N ALA B 561 89.486 16.374 67.861 1.00137.08 N -ATOM 8471 CA ALA B 561 90.324 15.513 68.691 1.00138.35 C -ATOM 8472 C ALA B 561 91.228 14.615 67.848 1.00139.47 C -ATOM 8473 O ALA B 561 92.132 13.969 68.381 1.00139.60 O -ATOM 8474 CB ALA B 561 89.460 14.661 69.624 1.00137.78 C -ATOM 0 H ALA B 561 88.997 15.900 67.129 1.00137.08 H new -ATOM 0 HA ALA B 561 90.970 16.168 69.294 1.00138.35 H new -ATOM 0 HB1 ALA B 561 90.107 14.020 70.240 1.00137.78 H new -ATOM 0 HB2 ALA B 561 88.867 15.318 70.277 1.00137.78 H new -ATOM 0 HB3 ALA B 561 88.784 14.032 69.026 1.00137.78 H new -ATOM 8475 N ASP B 562 90.989 14.585 66.537 1.00140.64 N -ATOM 8476 CA ASP B 562 91.780 13.767 65.615 1.00141.65 C -ATOM 8477 C ASP B 562 91.802 12.314 66.076 1.00142.49 C -ATOM 8478 O ASP B 562 92.801 11.613 65.906 1.00142.88 O -ATOM 8479 CB ASP B 562 93.214 14.300 65.521 1.00141.31 C -ATOM 0 H ASP B 562 90.263 15.111 66.095 1.00140.64 H new -ATOM 0 HA ASP B 562 91.312 13.820 64.621 1.00141.65 H new -ATOM 8480 N ASP B 563 90.690 11.873 66.661 1.00143.29 N -ATOM 8481 CA ASP B 563 90.552 10.508 67.166 1.00144.01 C -ATOM 8482 C ASP B 563 89.729 9.637 66.217 1.00144.36 C -ATOM 8483 O ASP B 563 88.821 10.129 65.544 1.00144.37 O -ATOM 8484 CB ASP B 563 89.883 10.531 68.546 1.00144.03 C -ATOM 8485 CG ASP B 563 88.508 11.183 68.517 1.00144.11 C -ATOM 8486 OD1 ASP B 563 88.420 12.374 68.154 1.00144.21 O -ATOM 8487 OD2 ASP B 563 87.512 10.508 68.854 1.00144.04 O -ATOM 0 H ASP B 563 89.877 12.439 66.796 1.00143.29 H new -ATOM 0 HA ASP B 563 91.560 10.074 67.242 1.00144.01 H new -ATOM 0 HB2 ASP B 563 89.789 9.501 68.921 1.00144.03 H new -ATOM 0 HB3 ASP B 563 90.528 11.074 69.253 1.00144.03 H new -ATOM 8488 N LYS B 564 90.049 8.346 66.166 1.00144.70 N -ATOM 8489 CA LYS B 564 89.323 7.416 65.305 1.00145.08 C -ATOM 8490 C LYS B 564 87.822 7.590 65.533 1.00145.44 C -ATOM 8491 O LYS B 564 87.045 7.694 64.583 1.00145.37 O -ATOM 8492 CB LYS B 564 89.731 5.973 65.618 1.00145.01 C -ATOM 0 H LYS B 564 90.787 7.930 66.697 1.00144.70 H new -ATOM 0 HA LYS B 564 89.567 7.629 64.254 1.00145.08 H new -ATOM 8493 N GLU B 565 87.437 7.630 66.806 1.00145.86 N -ATOM 8494 CA GLU B 565 86.047 7.797 67.227 1.00145.84 C -ATOM 8495 C GLU B 565 86.019 7.897 68.752 1.00145.93 C -ATOM 8496 O GLU B 565 85.069 8.417 69.339 1.00145.43 O -ATOM 8497 CB GLU B 565 85.203 6.602 66.771 1.00145.66 C -ATOM 0 H GLU B 565 88.077 7.548 67.570 1.00145.86 H new -ATOM 0 HA GLU B 565 85.628 8.707 66.774 1.00145.84 H new -ATOM 8498 N THR B 566 87.087 7.395 69.368 1.00146.29 N -ATOM 8499 CA THR B 566 87.272 7.373 70.818 1.00146.60 C -ATOM 8500 C THR B 566 86.604 8.517 71.582 1.00146.75 C -ATOM 8501 O THR B 566 85.692 8.275 72.371 1.00146.61 O -ATOM 8502 CB THR B 566 88.781 7.362 71.180 1.00146.96 C -ATOM 8503 OG1 THR B 566 89.475 6.440 70.328 1.00147.45 O -ATOM 8504 CG2 THR B 566 88.978 6.938 72.630 1.00146.99 C -ATOM 0 H THR B 566 87.853 6.989 68.869 1.00146.29 H new -ATOM 0 HA THR B 566 86.771 6.447 71.135 1.00146.60 H new -ATOM 0 HB THR B 566 89.180 8.378 71.042 1.00146.96 H new -ATOM 0 HG1 THR B 566 90.447 6.436 70.562 1.00147.45 H new -ATOM 0 HG21 THR B 566 90.052 6.936 72.869 1.00146.99 H new -ATOM 0 HG22 THR B 566 88.457 7.644 73.293 1.00146.99 H new -ATOM 0 HG23 THR B 566 88.568 5.928 72.776 1.00146.99 H new -ATOM 8505 N CYS B 567 87.060 9.751 71.352 1.00146.70 N -ATOM 8506 CA CYS B 567 86.512 10.934 72.034 1.00147.14 C -ATOM 8507 C CYS B 567 85.014 10.823 72.251 1.00147.95 C -ATOM 8508 O CYS B 567 84.522 10.999 73.368 1.00148.23 O -ATOM 8509 CB CYS B 567 86.785 12.218 71.237 1.00145.62 C -ATOM 8510 SG CYS B 567 86.434 13.746 72.168 1.00143.74 S -ATOM 0 H CYS B 567 87.797 9.957 70.708 1.00146.70 H new -ATOM 0 HA CYS B 567 87.019 10.982 73.009 1.00147.14 H new -ATOM 0 HB2 CYS B 567 87.838 12.226 70.921 1.00145.62 H new -ATOM 0 HB3 CYS B 567 86.174 12.208 70.322 1.00145.62 H new -ATOM 8511 N PHE B 568 84.295 10.557 71.165 1.00148.79 N -ATOM 8512 CA PHE B 568 82.845 10.411 71.203 1.00149.14 C -ATOM 8513 C PHE B 568 82.370 9.731 72.491 1.00148.86 C -ATOM 8514 O PHE B 568 81.470 10.225 73.171 1.00148.45 O -ATOM 8515 CB PHE B 568 82.387 9.625 69.960 1.00149.84 C -ATOM 8516 CG PHE B 568 81.181 8.753 70.184 1.00150.82 C -ATOM 8517 CD1 PHE B 568 81.290 7.369 70.104 1.00151.25 C -ATOM 8518 CD2 PHE B 568 79.936 9.309 70.459 1.00151.12 C -ATOM 8519 CE1 PHE B 568 80.175 6.550 70.294 1.00151.51 C -ATOM 8520 CE2 PHE B 568 78.815 8.500 70.652 1.00151.17 C -ATOM 8521 CZ PHE B 568 78.936 7.119 70.569 1.00151.37 C -ATOM 0 H PHE B 568 84.692 10.439 70.255 1.00148.79 H new -ATOM 0 HA PHE B 568 82.391 11.413 71.194 1.00149.14 H new -ATOM 0 HB2 PHE B 568 82.164 10.338 69.153 1.00149.84 H new -ATOM 0 HB3 PHE B 568 83.219 8.996 69.612 1.00149.84 H new -ATOM 0 HD1 PHE B 568 82.268 6.913 69.888 1.00151.25 H new -ATOM 0 HD2 PHE B 568 79.833 10.402 70.525 1.00151.12 H new -ATOM 0 HE1 PHE B 568 80.276 5.457 70.226 1.00151.51 H new -ATOM 0 HE2 PHE B 568 77.838 8.955 70.869 1.00151.17 H new -ATOM 0 HZ PHE B 568 78.055 6.478 70.720 1.00151.37 H new -ATOM 8522 N ALA B 569 82.992 8.606 72.827 1.00148.50 N -ATOM 8523 CA ALA B 569 82.619 7.871 74.024 1.00147.97 C -ATOM 8524 C ALA B 569 83.359 8.369 75.267 1.00148.15 C -ATOM 8525 O ALA B 569 82.841 8.286 76.378 1.00147.01 O -ATOM 8526 CB ALA B 569 82.875 6.386 73.823 1.00147.98 C -ATOM 0 H ALA B 569 83.736 8.196 72.300 1.00148.50 H new -ATOM 0 HA ALA B 569 81.546 8.043 74.193 1.00147.97 H new -ATOM 0 HB1 ALA B 569 82.590 5.838 74.733 1.00147.98 H new -ATOM 0 HB2 ALA B 569 82.278 6.022 72.974 1.00147.98 H new -ATOM 0 HB3 ALA B 569 83.943 6.222 73.616 1.00147.98 H new -ATOM 8527 N GLU B 570 84.568 8.888 75.075 1.00147.78 N -ATOM 8528 CA GLU B 570 85.383 9.380 76.181 1.00147.99 C -ATOM 8529 C GLU B 570 84.927 10.732 76.715 1.00147.48 C -ATOM 8530 O GLU B 570 84.586 10.863 77.893 1.00147.17 O -ATOM 8531 CB GLU B 570 86.848 9.485 75.749 1.00147.85 C -ATOM 0 H GLU B 570 84.998 8.977 74.177 1.00147.78 H new -ATOM 0 HA GLU B 570 85.266 8.649 76.995 1.00147.99 H new -ATOM 8532 N GLU B 571 84.939 11.739 75.846 1.00146.86 N -ATOM 8533 CA GLU B 571 84.534 13.096 76.209 1.00145.92 C -ATOM 8534 C GLU B 571 83.118 13.064 76.784 1.00146.24 C -ATOM 8535 O GLU B 571 82.747 13.914 77.598 1.00146.00 O -ATOM 8536 CB GLU B 571 84.571 13.994 74.971 1.00145.40 C -ATOM 8537 CG GLU B 571 84.634 15.494 75.240 1.00144.50 C -ATOM 8538 CD GLU B 571 86.025 15.973 75.625 1.00143.75 C -ATOM 8539 OE1 GLU B 571 86.996 15.215 75.425 1.00143.40 O -ATOM 8540 OE2 GLU B 571 86.152 17.114 76.116 1.00143.15 O -ATOM 0 H GLU B 571 85.223 11.641 74.892 1.00146.86 H new -ATOM 0 HA GLU B 571 85.226 13.497 76.964 1.00145.92 H new -ATOM 0 HB2 GLU B 571 85.444 13.713 74.364 1.00145.40 H new -ATOM 0 HB3 GLU B 571 83.677 13.787 74.365 1.00145.40 H new -ATOM 0 HG2 GLU B 571 84.302 16.036 74.342 1.00144.50 H new -ATOM 0 HG3 GLU B 571 83.930 15.746 76.047 1.00144.50 H new -ATOM 8541 N GLY B 572 82.338 12.075 76.351 1.00146.47 N -ATOM 8542 CA GLY B 572 80.976 11.931 76.831 1.00146.58 C -ATOM 8543 C GLY B 572 80.913 11.466 78.274 1.00147.01 C -ATOM 8544 O GLY B 572 79.879 11.589 78.933 1.00146.87 O -ATOM 0 H GLY B 572 82.622 11.383 75.687 1.00146.47 H new -ATOM 0 HA2 GLY B 572 80.454 12.895 76.737 1.00146.58 H new -ATOM 0 HA3 GLY B 572 80.441 11.212 76.194 1.00146.58 H new -ATOM 8545 N LYS B 573 82.026 10.928 78.763 1.00147.41 N -ATOM 8546 CA LYS B 573 82.122 10.440 80.139 1.00148.04 C -ATOM 8547 C LYS B 573 82.138 11.613 81.120 1.00148.51 C -ATOM 8548 O LYS B 573 81.550 11.545 82.203 1.00148.53 O -ATOM 8549 CB LYS B 573 83.398 9.608 80.308 1.00147.88 C -ATOM 0 H LYS B 573 82.867 10.819 78.233 1.00147.41 H new -ATOM 0 HA LYS B 573 81.245 9.811 80.352 1.00148.04 H new -ATOM 8550 N LYS B 574 82.821 12.686 80.729 1.00148.84 N -ATOM 8551 CA LYS B 574 82.911 13.885 81.553 1.00149.10 C -ATOM 8552 C LYS B 574 81.553 14.589 81.548 1.00149.22 C -ATOM 8553 O LYS B 574 81.141 15.177 82.551 1.00149.14 O -ATOM 8554 CB LYS B 574 83.996 14.820 81.005 1.00148.80 C -ATOM 0 H LYS B 574 83.312 12.747 79.860 1.00148.84 H new -ATOM 0 HA LYS B 574 83.180 13.610 82.583 1.00149.10 H new -ATOM 8555 N LEU B 575 80.861 14.515 80.412 1.00149.27 N -ATOM 8556 CA LEU B 575 79.546 15.133 80.264 1.00149.06 C -ATOM 8557 C LEU B 575 78.522 14.465 81.184 1.00148.72 C -ATOM 8558 O LEU B 575 77.942 15.118 82.053 1.00148.97 O -ATOM 8559 CB LEU B 575 79.073 15.032 78.812 1.00149.12 C -ATOM 0 H LEU B 575 81.185 14.040 79.594 1.00149.27 H new -ATOM 0 HA LEU B 575 79.635 16.193 80.546 1.00149.06 H new -ATOM 8560 N VAL B 576 78.305 13.166 80.991 1.00147.92 N -ATOM 8561 CA VAL B 576 77.352 12.418 81.806 1.00146.88 C -ATOM 8562 C VAL B 576 77.636 12.557 83.304 1.00146.60 C -ATOM 8563 O VAL B 576 76.718 12.761 84.101 1.00146.59 O -ATOM 8564 CB VAL B 576 77.352 10.916 81.420 1.00146.39 C -ATOM 8565 CG1 VAL B 576 76.459 10.127 82.369 1.00145.80 C -ATOM 8566 CG2 VAL B 576 76.863 10.748 79.989 1.00145.79 C -ATOM 0 H VAL B 576 78.767 12.621 80.291 1.00147.92 H new -ATOM 0 HA VAL B 576 76.361 12.850 81.603 1.00146.88 H new -ATOM 0 HB VAL B 576 78.379 10.531 81.498 1.00146.39 H new -ATOM 0 HG11 VAL B 576 76.468 9.065 82.084 1.00145.80 H new -ATOM 0 HG12 VAL B 576 76.832 10.233 83.398 1.00145.80 H new -ATOM 0 HG13 VAL B 576 75.430 10.513 82.311 1.00145.80 H new -ATOM 0 HG21 VAL B 576 76.866 9.681 79.723 1.00145.79 H new -ATOM 0 HG22 VAL B 576 75.841 11.144 79.901 1.00145.79 H new -ATOM 0 HG23 VAL B 576 77.528 11.297 79.307 1.00145.79 H new -ATOM 8567 N ALA B 577 78.907 12.448 83.679 1.00146.01 N -ATOM 8568 CA ALA B 577 79.314 12.572 85.076 1.00145.42 C -ATOM 8569 C ALA B 577 78.818 13.898 85.650 1.00144.97 C -ATOM 8570 O ALA B 577 78.244 13.944 86.741 1.00144.86 O -ATOM 8571 CB ALA B 577 80.835 12.480 85.183 1.00145.27 C -ATOM 0 H ALA B 577 79.661 12.277 83.045 1.00146.01 H new -ATOM 0 HA ALA B 577 78.868 11.751 85.656 1.00145.42 H new -ATOM 0 HB1 ALA B 577 81.135 12.574 86.237 1.00145.27 H new -ATOM 0 HB2 ALA B 577 81.173 11.509 84.791 1.00145.27 H new -ATOM 0 HB3 ALA B 577 81.294 13.291 84.598 1.00145.27 H new -ATOM 8572 N ALA B 578 79.042 14.976 84.903 1.00144.30 N -ATOM 8573 CA ALA B 578 78.600 16.302 85.320 1.00143.55 C -ATOM 8574 C ALA B 578 77.080 16.377 85.162 1.00143.02 C -ATOM 8575 O ALA B 578 76.402 17.088 85.906 1.00143.11 O -ATOM 8576 CB ALA B 578 79.278 17.374 84.462 1.00143.43 C -ATOM 0 H ALA B 578 79.518 14.957 84.024 1.00144.30 H new -ATOM 0 HA ALA B 578 78.874 16.479 86.371 1.00143.55 H new -ATOM 0 HB1 ALA B 578 78.939 18.370 84.783 1.00143.43 H new -ATOM 0 HB2 ALA B 578 80.369 17.303 84.580 1.00143.43 H new -ATOM 0 HB3 ALA B 578 79.013 17.220 83.405 1.00143.43 H new -ATOM 8577 N SER B 579 76.555 15.628 84.193 1.00142.02 N -ATOM 8578 CA SER B 579 75.120 15.599 83.920 1.00140.93 C -ATOM 8579 C SER B 579 74.318 14.933 85.037 1.00140.10 C -ATOM 8580 O SER B 579 73.214 15.368 85.371 1.00140.02 O -ATOM 8581 CB SER B 579 74.853 14.878 82.596 1.00140.88 C -ATOM 8582 OG SER B 579 75.441 15.571 81.506 1.00141.05 O -ATOM 0 H SER B 579 77.097 15.041 83.592 1.00142.02 H new -ATOM 0 HA SER B 579 74.786 16.645 83.857 1.00140.93 H new -ATOM 0 HB2 SER B 579 75.256 13.856 82.644 1.00140.88 H new -ATOM 0 HB3 SER B 579 73.768 14.789 82.436 1.00140.88 H new -ATOM 0 HG SER B 579 76.418 15.696 81.678 1.00141.05 H new -ATOM 8583 N GLN B 580 74.877 13.871 85.605 1.00139.26 N -ATOM 8584 CA GLN B 580 74.231 13.141 86.691 1.00138.45 C -ATOM 8585 C GLN B 580 74.328 13.927 87.995 1.00137.94 C -ATOM 8586 O GLN B 580 73.572 13.691 88.937 1.00137.70 O -ATOM 8587 CB GLN B 580 74.896 11.775 86.870 1.00138.26 C -ATOM 0 H GLN B 580 75.766 13.501 85.335 1.00139.26 H new -ATOM 0 HA GLN B 580 73.170 13.003 86.434 1.00138.45 H new -ATOM 8588 N ALA B 581 75.280 14.853 88.043 1.00137.07 N -ATOM 8589 CA ALA B 581 75.484 15.681 89.223 1.00136.14 C -ATOM 8590 C ALA B 581 74.365 16.714 89.357 1.00135.66 C -ATOM 8591 O ALA B 581 73.603 16.686 90.326 1.00135.66 O -ATOM 8592 CB ALA B 581 76.829 16.377 89.145 1.00135.93 C -ATOM 0 H ALA B 581 75.910 15.044 87.291 1.00137.07 H new -ATOM 0 HA ALA B 581 75.467 15.032 90.111 1.00136.14 H new -ATOM 0 HB1 ALA B 581 76.973 16.999 90.041 1.00135.93 H new -ATOM 0 HB2 ALA B 581 77.629 15.624 89.090 1.00135.93 H new -ATOM 0 HB3 ALA B 581 76.862 17.013 88.248 1.00135.93 H new -ATOM 8593 N ALA B 582 74.259 17.615 88.382 1.00135.00 N -ATOM 8594 CA ALA B 582 73.232 18.656 88.406 1.00134.52 C -ATOM 8595 C ALA B 582 71.834 18.101 88.660 1.00134.18 C -ATOM 8596 O ALA B 582 71.043 18.814 89.309 1.00133.68 O -ATOM 8597 CB ALA B 582 73.255 19.440 87.090 1.00134.50 C -ATOM 0 H ALA B 582 74.859 17.645 87.582 1.00135.00 H new -ATOM 0 HA ALA B 582 73.468 19.325 89.247 1.00134.52 H new -ATOM 0 HB1 ALA B 582 72.481 20.221 87.114 1.00134.50 H new -ATOM 0 HB2 ALA B 582 74.242 19.907 86.958 1.00134.50 H new -ATOM 0 HB3 ALA B 582 73.059 18.756 86.251 1.00134.50 H new -TER 8598 ALA B 582 -HETATM 8599 C1 C1F A2001 4.715 -11.644 9.054 1.00 66.61 C -HETATM 8600 C2 C1F A2001 4.044 -10.802 8.166 1.00 67.06 C -HETATM 8601 C3 C1F A2001 4.736 -10.978 6.962 1.00 66.78 C -HETATM 8602 C4 C1F A2001 4.501 -10.345 5.593 1.00 67.23 C -HETATM 8603 C6 C1F A2001 4.438 -11.908 10.547 1.00 65.99 C -HETATM 8604 O C1F A2001 5.655 -11.784 7.129 1.00 65.97 O -HETATM 8605 C7 C1F A2001 5.261 -15.268 8.717 1.00 58.25 C -HETATM 8606 C9 C1F A2001 5.582 -9.325 5.240 1.00 69.56 C -HETATM 8607 C11 C1F A2001 6.790 -13.244 8.720 1.00 64.41 C -HETATM 8608 C40 C1F A2001 5.723 -12.219 8.292 1.00 65.88 C -HETATM 8609 C12 C1F A2001 6.517 -14.627 8.125 1.00 61.95 C -HETATM 8610 C70 C1F A2001 5.589 -9.049 3.735 1.00 71.72 C -HETATM 8611 O1 C1F A2001 2.143 -9.452 7.502 1.00 68.21 O -HETATM 8612 C13 C1F A2001 2.809 -9.884 8.431 1.00 67.64 C -HETATM 8613 O2 C1F A2001 2.468 -9.568 9.569 1.00 68.72 O -HETATM 8614 O3 C1F A2001 6.622 -9.143 3.078 1.00 74.40 O -HETATM 8615 O4 C1F A2001 4.552 -8.723 3.158 1.00 72.11 O -HETATM 0 H9C2 C1F A2001 5.405 -8.389 5.790 1.00 69.56 H new -HETATM 0 H9C1 C1F A2001 6.567 -9.701 5.554 1.00 69.56 H new -HETATM 0 H7C3 C1F A2001 5.384 -15.380 9.804 1.00 58.25 H new -HETATM 0 H7C2 C1F A2001 4.390 -14.628 8.511 1.00 58.25 H new -HETATM 0 H7C1 C1F A2001 5.104 -16.257 8.262 1.00 58.25 H new -HETATM 0 H6C3 C1F A2001 4.525 -10.966 11.109 1.00 65.99 H new -HETATM 0 H6C2 C1F A2001 3.422 -12.312 10.666 1.00 65.99 H new -HETATM 0 H6C1 C1F A2001 5.169 -12.634 10.933 1.00 65.99 H new -HETATM 0 H4C2 C1F A2001 4.477 -11.132 4.825 1.00 67.23 H new -HETATM 0 H4C1 C1F A2001 3.517 -9.854 5.581 1.00 67.23 H new -HETATM 0 H122 C1F A2001 7.382 -15.281 8.308 1.00 61.95 H new -HETATM 0 H121 C1F A2001 6.404 -14.540 7.034 1.00 61.95 H new -HETATM 0 H112 C1F A2001 7.783 -12.896 8.400 1.00 64.41 H new -HETATM 0 H111 C1F A2001 6.812 -13.314 9.818 1.00 64.41 H new -HETATM 8616 C1 C1F A2002 7.003 1.882 -15.557 1.00 86.13 C -HETATM 8617 C2 C1F A2002 6.899 2.090 -16.929 1.00 86.02 C -HETATM 8618 C3 C1F A2002 8.189 2.458 -17.297 1.00 87.85 C -HETATM 8619 C4 C1F A2002 8.746 2.811 -18.677 1.00 90.69 C -HETATM 8620 C6 C1F A2002 5.918 1.454 -14.571 1.00 86.90 C -HETATM 8621 O C1F A2002 8.931 2.440 -16.294 1.00 87.40 O -HETATM 8622 C7 C1F A2002 11.448 1.697 -13.175 1.00 81.45 C -HETATM 8623 C9 C1F A2002 8.861 1.561 -19.556 1.00 93.28 C -HETATM 8624 C11 C1F A2002 9.064 2.044 -13.883 1.00 84.48 C -HETATM 8625 C40 C1F A2002 8.342 2.124 -15.251 1.00 85.99 C -HETATM 8626 C12 C1F A2002 10.248 1.085 -13.890 1.00 83.15 C -HETATM 8627 C70 C1F A2002 9.213 1.867 -21.018 1.00 95.24 C -HETATM 8628 O1 C1F A2002 5.714 2.108 -19.066 1.00 84.87 O -HETATM 8629 C13 C1F A2002 5.631 1.977 -17.848 1.00 85.46 C -HETATM 8630 O2 C1F A2002 4.527 1.742 -17.393 1.00 85.21 O -HETATM 8631 O3 C1F A2002 8.466 1.521 -21.920 1.00 96.78 O -HETATM 8632 O4 C1F A2002 10.288 2.437 -21.310 1.00 96.09 O -HETATM 0 H9C2 C1F A2002 9.629 0.896 -19.134 1.00 93.28 H new -HETATM 0 H9C1 C1F A2002 7.908 1.012 -19.524 1.00 93.28 H new -HETATM 0 H7C3 C1F A2002 11.743 2.627 -13.683 1.00 81.45 H new -HETATM 0 H7C2 C1F A2002 11.180 1.919 -12.132 1.00 81.45 H new -HETATM 0 H7C1 C1F A2002 12.288 0.987 -13.194 1.00 81.45 H new -HETATM 0 H6C3 C1F A2002 5.105 2.195 -14.575 1.00 86.90 H new -HETATM 0 H6C2 C1F A2002 5.519 0.472 -14.867 1.00 86.90 H new -HETATM 0 H6C1 C1F A2002 6.347 1.385 -13.560 1.00 86.90 H new -HETATM 0 H4C2 C1F A2002 8.091 3.548 -19.164 1.00 90.69 H new -HETATM 0 H4C1 C1F A2002 9.735 3.281 -18.569 1.00 90.69 H new -HETATM 0 H122 C1F A2002 10.520 0.839 -14.927 1.00 83.15 H new -HETATM 0 H121 C1F A2002 9.965 0.142 -13.399 1.00 83.15 H new -HETATM 0 H112 C1F A2002 9.414 3.048 -13.600 1.00 84.48 H new -HETATM 0 H111 C1F A2002 8.346 1.725 -13.114 1.00 84.48 H new -HETATM 8633 C1 C1F B2001 41.487 37.249 49.945 1.00 64.85 C -HETATM 8634 C2 C1F B2001 41.973 36.334 50.880 1.00 64.64 C -HETATM 8635 C3 C1F B2001 41.960 37.056 52.081 1.00 64.35 C -HETATM 8636 C4 C1F B2001 42.365 36.638 53.492 1.00 65.49 C -HETATM 8637 C6 C1F B2001 41.263 37.065 48.434 1.00 63.21 C -HETATM 8638 O C1F B2001 41.557 38.201 51.865 1.00 63.96 O -HETATM 8639 C7 C1F B2001 38.241 39.191 50.455 1.00 63.50 C -HETATM 8640 C9 C1F B2001 43.873 36.714 53.712 1.00 65.97 C -HETATM 8641 C11 C1F B2001 40.719 39.767 50.175 1.00 65.19 C -HETATM 8642 C40 C1F B2001 41.264 38.408 50.671 1.00 64.97 C -HETATM 8643 C12 C1F B2001 39.386 40.142 50.843 1.00 65.04 C -HETATM 8644 C70 C1F B2001 44.192 36.663 55.204 1.00 67.49 C -HETATM 8645 O1 C1F B2001 42.398 34.060 51.578 1.00 65.60 O -HETATM 8646 C13 C1F B2001 42.387 34.848 50.657 1.00 64.26 C -HETATM 8647 O2 C1F B2001 42.713 34.430 49.553 1.00 67.74 O -HETATM 8648 O3 C1F B2001 44.264 37.691 55.863 1.00 67.83 O -HETATM 8649 O4 C1F B2001 44.387 35.579 55.764 1.00 67.44 O -HETATM 0 H9C2 C1F B2001 44.369 35.880 53.195 1.00 65.97 H new -HETATM 0 H9C1 C1F B2001 44.268 37.643 53.276 1.00 65.97 H new -HETATM 0 H7C3 C1F B2001 38.092 39.221 49.366 1.00 63.50 H new -HETATM 0 H7C2 C1F B2001 38.495 38.166 50.762 1.00 63.50 H new -HETATM 0 H7C1 C1F B2001 37.316 39.505 50.960 1.00 63.50 H new -HETATM 0 H6C3 C1F B2001 42.218 36.816 47.949 1.00 63.21 H new -HETATM 0 H6C2 C1F B2001 40.543 36.250 48.266 1.00 63.21 H new -HETATM 0 H6C1 C1F B2001 40.867 37.997 48.005 1.00 63.21 H new -HETATM 0 H4C2 C1F B2001 41.858 37.285 54.223 1.00 65.49 H new -HETATM 0 H4C1 C1F B2001 42.021 35.610 53.680 1.00 65.49 H new -HETATM 0 H122 C1F B2001 39.115 41.170 50.561 1.00 65.04 H new -HETATM 0 H121 C1F B2001 39.512 40.131 51.936 1.00 65.04 H new -HETATM 0 H112 C1F B2001 41.462 40.553 50.378 1.00 65.19 H new -HETATM 0 H111 C1F B2001 40.581 39.728 49.084 1.00 65.19 H new -HETATM 8650 C1 C1F B2002 54.136 33.250 74.878 1.00 84.91 C -HETATM 8651 C2 C1F B2002 54.245 33.017 76.247 1.00 85.66 C -HETATM 8652 C3 C1F B2002 55.196 33.949 76.666 1.00 88.04 C -HETATM 8653 C4 C1F B2002 55.766 34.217 78.072 1.00 90.68 C -HETATM 8654 C6 C1F B2002 53.249 32.544 73.846 1.00 85.89 C -HETATM 8655 O C1F B2002 55.579 34.611 75.681 1.00 86.98 O -HETATM 8656 C7 C1F B2002 55.809 37.306 72.476 1.00 82.39 C -HETATM 8657 C9 C1F B2002 54.759 34.963 78.964 1.00 93.54 C -HETATM 8658 C11 C1F B2002 55.358 34.970 73.282 1.00 83.62 C -HETATM 8659 C40 C1F B2002 55.032 34.280 74.619 1.00 85.02 C -HETATM 8660 C12 C1F B2002 54.830 36.398 73.213 1.00 82.69 C -HETATM 8661 C70 C1F B2002 55.210 35.022 80.431 1.00 95.14 C -HETATM 8662 O1 C1F B2002 53.654 31.926 78.339 1.00 84.49 O -HETATM 8663 C13 C1F B2002 53.484 31.975 77.125 1.00 85.04 C -HETATM 8664 O2 C1F B2002 52.702 31.178 76.637 1.00 85.02 O -HETATM 8665 O3 C1F B2002 54.563 34.465 81.313 1.00 95.57 O -HETATM 8666 O4 C1F B2002 56.231 35.657 80.748 1.00 95.73 O -HETATM 0 H9C2 C1F B2002 54.623 35.986 78.583 1.00 93.54 H new -HETATM 0 H9C1 C1F B2002 53.780 34.465 78.904 1.00 93.54 H new -HETATM 0 H7C3 C1F B2002 56.774 37.311 73.004 1.00 82.39 H new -HETATM 0 H7C2 C1F B2002 55.955 36.934 71.451 1.00 82.39 H new -HETATM 0 H7C1 C1F B2002 55.405 38.329 72.440 1.00 82.39 H new -HETATM 0 H6C3 C1F B2002 53.499 31.473 73.818 1.00 85.89 H new -HETATM 0 H6C2 C1F B2002 52.192 32.666 74.125 1.00 85.89 H new -HETATM 0 H6C1 C1F B2002 53.419 32.985 72.853 1.00 85.89 H new -HETATM 0 H4C2 C1F B2002 56.038 33.262 78.545 1.00 90.68 H new -HETATM 0 H4C1 C1F B2002 56.689 34.809 77.987 1.00 90.68 H new -HETATM 0 H122 C1F B2002 54.663 36.781 74.230 1.00 82.69 H new -HETATM 0 H121 C1F B2002 53.856 36.409 72.701 1.00 82.69 H new -HETATM 0 H112 C1F B2002 56.448 34.979 73.135 1.00 83.62 H new -HETATM 0 H111 C1F B2002 54.927 34.384 72.457 1.00 83.62 H new -CONECT 394 450 -CONECT 450 394 -CONECT 549 593 -CONECT 587 658 -CONECT 593 549 -CONECT 658 587 -CONECT 830 1218 -CONECT 1212 1270 -CONECT 1218 830 -CONECT 1270 1212 -CONECT 1446 1803 -CONECT 1797 1856 -CONECT 1803 1446 -CONECT 1856 1797 -CONECT 1947 2054 -CONECT 2048 2135 -CONECT 2054 1947 -CONECT 2135 2048 -CONECT 2332 2699 -CONECT 2693 2754 -CONECT 2699 2332 -CONECT 2754 2693 -CONECT 2944 3298 -CONECT 3292 3373 -CONECT 3298 2944 -CONECT 3373 3292 -CONECT 3474 3598 -CONECT 3592 3678 -CONECT 3598 3474 -CONECT 3678 3592 -CONECT 3883 4213 -CONECT 4207 4260 -CONECT 4213 3883 -CONECT 4260 4207 -CONECT 4720 4779 -CONECT 4779 4720 -CONECT 4879 4906 -CONECT 4900 4970 -CONECT 4906 4879 -CONECT 4970 4900 -CONECT 5146 5525 -CONECT 5519 5569 -CONECT 5525 5146 -CONECT 5569 5519 -CONECT 5736 6089 -CONECT 6083 6137 -CONECT 6089 5736 -CONECT 6137 6083 -CONECT 6230 6330 -CONECT 6324 6407 -CONECT 6330 6230 -CONECT 6407 6324 -CONECT 6597 6961 -CONECT 6955 7008 -CONECT 6961 6597 -CONECT 7008 6955 -CONECT 7190 7554 -CONECT 7548 7627 -CONECT 7554 7190 -CONECT 7627 7548 -CONECT 7728 7848 -CONECT 7842 7928 -CONECT 7848 7728 -CONECT 7928 7842 -CONECT 8129 8460 -CONECT 8454 8510 -CONECT 8460 8129 -CONECT 8510 8454 -CONECT 8599 8600 8603 8608 -CONECT 8600 8599 8601 8612 -CONECT 8601 8600 8602 8604 -CONECT 8602 8601 8606 -CONECT 8603 8599 -CONECT 8604 8601 8608 -CONECT 8605 8609 -CONECT 8606 8602 8610 -CONECT 8607 8608 8609 -CONECT 8608 8599 8604 8607 -CONECT 8609 8605 8607 -CONECT 8610 8606 8614 8615 -CONECT 8611 8612 -CONECT 8612 8600 8611 8613 -CONECT 8613 8612 -CONECT 8614 8610 -CONECT 8615 8610 -CONECT 8616 8617 8620 8625 -CONECT 8617 8616 8618 8629 -CONECT 8618 8617 8619 8621 -CONECT 8619 8618 8623 -CONECT 8620 8616 -CONECT 8621 8618 8625 -CONECT 8622 8626 -CONECT 8623 8619 8627 -CONECT 8624 8625 8626 -CONECT 8625 8616 8621 8624 -CONECT 8626 8622 8624 -CONECT 8627 8623 8631 8632 -CONECT 8628 8629 -CONECT 8629 8617 8628 8630 -CONECT 8630 8629 -CONECT 8631 8627 -CONECT 8632 8627 -CONECT 8633 8634 8637 8642 -CONECT 8634 8633 8635 8646 -CONECT 8635 8634 8636 8638 -CONECT 8636 8635 8640 -CONECT 8637 8633 -CONECT 8638 8635 8642 -CONECT 8639 8643 -CONECT 8640 8636 8644 -CONECT 8641 8642 8643 -CONECT 8642 8633 8638 8641 -CONECT 8643 8639 8641 -CONECT 8644 8640 8648 8649 -CONECT 8645 8646 -CONECT 8646 8634 8645 8647 -CONECT 8647 8646 -CONECT 8648 8644 -CONECT 8649 8644 -CONECT 8650 8651 8654 8659 -CONECT 8651 8650 8652 8663 -CONECT 8652 8651 8653 8655 -CONECT 8653 8652 8657 -CONECT 8654 8650 -CONECT 8655 8652 8659 -CONECT 8656 8660 -CONECT 8657 8653 8661 -CONECT 8658 8659 8660 -CONECT 8659 8650 8655 8658 -CONECT 8660 8656 8658 -CONECT 8661 8657 8665 8666 -CONECT 8662 8663 -CONECT 8663 8651 8662 8664 -CONECT 8664 8663 -CONECT 8665 8661 -CONECT 8666 8661 -END diff --git a/jsmol/data/3hz7.pdb.gz b/jsmol/data/3hz7.pdb.gz deleted file mode 100644 index 8dcc686..0000000 Binary files a/jsmol/data/3hz7.pdb.gz and /dev/null differ diff --git a/jsmol/data/AgFUPMOS.cif b/jsmol/data/AgFUPMOS.cif deleted file mode 100644 index e912a8e..0000000 --- a/jsmol/data/AgFUPMOS.cif +++ /dev/null @@ -1,149 +0,0 @@ - -########################################################################### -# -# Cambridge Crystallographic Data Centre -# CCDC -# -########################################################################### -# -# This CIF contains data generated directly from an entry in the Cambridge -# Structural Database and will include bibliographic, chemical, crystal, -# experimental, refinement, and atomic coordinate data, as available. -# -# Copyright 2004 The Cambridge Crystallographic Data Centre -# -# This CIF is provided on the understanding that it is used for bona fide -# research purposes only. It may contain copyright material of the CCDC -# or of third parties, and may not be copied or further disseminated in -# any form, whether machine-readable or not, except for the purpose of -# generating routine backup copies on your local computer system. -# -# For further information about the CCDC, data deposition and data -# retrieval see . Bona fide researchers may freely -# download Mercury and enCIFer from this site to visualise CIF-encoded -# structures and to carry out CIF format checking respectively. -# -########################################################################### - -data_CSD_CIF_FUPMOS -_audit_creation_date 1988-08-15 -_audit_creation_method CSD-ConQuest-V1 -_database_code_CSD FUPMOS -_chemical_formula_sum 'C25 H17 Ag1 F5 P1' -_chemical_formula_moiety -; -C25 H17 Ag1 F5 P1 -; -_journal_coden_Cambridge 186 -_journal_year 1988 -_journal_page_first 341 -_journal_name_full 'J.Chem.Soc.,Dalton Trans. ' -loop_ -_publ_author_name -"R.Uson" -"A.Laguna" -"A.Uson" -"P.G.Jones" -"K.Meyer-Base" -_chemical_name_systematic -; -Pentafluorophenyl-triphenylphosphinomethylide-silver(i) -; -_cell_volume 2218.280 -_exptl_crystal_colour 'white' -_exptl_crystal_density_diffrn 1.65 -_exptl_special_details -; -monoclinic polymorph - -; -_diffrn_ambient_temperature ? -_diffrn_special_details -; -The study was carried out at room temperature,in the range 283-303K - -; -#These two values have been output from a single CSD field. -_refine_ls_R_factor_gt 0.04 -_refine_ls_wR_factor_gt 0.04 -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/n' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 1/2-x,1/2+y,1/2-z -3 -x,-y,-z -4 -1/2+x,-1/2-y,-1/2+z -_cell_length_a 12.139(2) -_cell_length_b 12.487(2) -_cell_length_c 15.023(3) -_cell_angle_alpha 90 -_cell_angle_beta 103.06(2) -_cell_angle_gamma 90 -_cell_formula_units_Z 4 -loop_ -_atom_type_symbol -_atom_type_radius_bond -C 0.68 -H 0.23 -Ag 1.59 -F 0.64 -P 1.05 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ag1 Ag 0.90205(3) 0.39542(3) 0.72185(2) -P1 P 0.8015(1) 0.5462(1) 0.8630(1) -C1 C 0.8482(4) 0.4177(3) 0.8461(3) -C2 C 0.9413(4) 0.3713(3) 0.5941(3) -C3 C 0.8673(4) 0.3962(4) 0.5136(3) -C4 C 0.8895(4) 0.3871(4) 0.4288(3) -C5 C 0.9915(4) 0.3472(4) 0.4210(3) -C6 C 1.0696(4) 0.3201(4) 0.4982(3) -C7 C 1.0434(4) 0.3329(4) 0.5809(3) -F1 F 0.7631(2) 0.4364(3) 0.5167(2) -F2 F 0.8106(3) 0.4132(3) 0.3526(2) -F3 F 1.0158(3) 0.3358(3) 0.3389(2) -F4 F 1.1717(3) 0.2838(3) 0.4899(2) -F5 F 1.1266(2) 0.3048(3) 0.6558(2) -C8 C 0.9091(3) 0.6459(3) 0.8632(2) -C9 C 1.0212(3) 0.6185(4) 0.8735(3) -C10 C 1.1005(4) 0.6967(5) 0.8728(3) -C11 C 1.0701(4) 0.8017(5) 0.8620(3) -C12 C 0.9583(4) 0.8297(4) 0.8520(3) -C13 C 0.8785(4) 0.7523(3) 0.8529(3) -C14 C 0.7561(3) 0.5598(3) 0.9691(3) -C15 C 0.7977(5) 0.6381(4) 1.0339(3) -C16 C 0.7653(6) 0.6390(4) 1.1153(3) -C17 C 0.6909(5) 0.5642(5) 1.1338(4) -C18 C 0.6494(5) 0.4868(5) 1.0725(3) -C19 C 0.6831(4) 0.4827(4) 0.9905(3) -C20 C 0.6834(3) 0.5830(3) 0.7709(3) -C21 C 0.5756(4) 0.5966(4) 0.7851(3) -C22 C 0.4869(4) 0.6192(4) 0.7108(3) -C23 C 0.5054(4) 0.6281(4) 0.6265(3) -C24 C 0.6126(4) 0.6181(4) 0.6114(3) -C25 C 0.7017(4) 0.5949(3) 0.6845(3) -H1 H 0.91120 0.40210 0.89580 -H2 H 0.78790 0.36840 0.84720 -H3 H 1.04280 0.54460 0.88110 -H4 H 1.17800 0.67540 0.87930 -H5 H 1.12720 0.85480 0.86210 -H6 H 0.93710 0.90390 0.84500 -H7 H 0.80060 0.77210 0.84600 -H8 H 0.84900 0.69160 1.02140 -H9 H 0.79270 0.69320 1.16010 -H10 H 0.66800 0.56500 1.19090 -H11 H 0.59800 0.43340 1.08500 -H12 H 0.65610 0.42680 0.94720 -H13 H 0.56230 0.59120 0.84550 -H14 H 0.41180 0.62810 0.72020 -H15 H 0.44280 0.64130 0.57580 -H16 H 0.62530 0.62710 0.55110 -H17 H 0.77680 0.58760 0.67460 -#END diff --git a/jsmol/data/Al2O3.png b/jsmol/data/Al2O3.png deleted file mode 100644 index 4404713..0000000 Binary files a/jsmol/data/Al2O3.png and /dev/null differ diff --git a/jsmol/data/Crspectra.jdx b/jsmol/data/Crspectra.jdx deleted file mode 100644 index 8458ab4..0000000 --- a/jsmol/data/Crspectra.jdx +++ /dev/null @@ -1,1110 +0,0 @@ -##TITLE= Chromium(III) spectra -##JCAMP-DX= 4.24 -##DATA TYPE= LINK -##BLOCKS= 11 -##TITLE= Potassium Chrome Alum -##JCAMP-DX= 5.01 -##DATA TYPE= UV/VIS SPECTRUM -##DATA CLASS= XYDATA -##ORIGIN= Chemistry Department, UWI, JAMAICA -##OWNER= Prof Robert J. 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-1.8248914425829471E+20 -isc_fc Cu 1 C 115 -9.8836190134022456E+22 4.2036125513361062E+22 7.1600799237923769E+22 4.2036125513361784E+22 -1.1091995555381566E+23 -1.4730043553165660E+23 7.1600799237923576E+22 -1.4730043553165482E+23 1.6948683691561694E+23 -isc_fc Cu 1 C 116 -4.5321205510382072E+23 1.9276065502001349E+23 3.2833163732872644E+23 1.9276065502001678E+23 -5.0862729181571950E+23 -6.7546099538649473E+23 3.2833163732872577E+23 -6.7546099538648627E+23 7.7720733689561084E+23 -isc_fc Cu 1 C 117 -3.6642648998978644E+20 1.5582597570050792E+20 2.6542357850878611E+20 1.5582597570051103E+20 -4.1120360546153116E+20 -5.4603241292628571E+20 2.6542357850878925E+20 -5.4603241292628256E+20 6.2824046320597139E+20 -isc_fc Cu 1 C 118 -2.1976200209770660E+19 9.3798521088876339E+18 1.5972168435305757E+19 9.3798521088874230E+18 -2.4701513619660304E+19 -3.2874323002188861E+19 1.5972168435305871E+19 -3.2874323002187878E+19 3.7886711534496309E+19 -isc_fc Cu 1 C 119 -4.1922062661261348E+20 1.7827820914137802E+20 3.0366706365836152E+20 1.7827820914138179E+20 -4.7045040969147561E+20 -6.2470785627029032E+20 3.0366706365836296E+20 -6.2470785627027603E+20 7.1876288967517929E+20 -isc_fc Cu 1 C 120 7.6941059608833423E+18 -3.3108821757052580E+18 -5.6340377703015424E+18 -3.3108821757054505E+18 8.6795133984543703E+18 1.1608781219357471E+19 -5.6340377703017257E+18 1.1608781219357643E+19 -1.3428003000592286E+19 -isc_fc Cu 1 C 121 -7.9896275988989614E+18 3.3863765090268851E+18 5.7697224559437220E+18 3.3863765090268411E+18 -8.9528500952938496E+18 -1.1864210271007441E+19 5.7697224559439145E+18 -1.1864210271006822E+19 1.3629706553419794E+19 -isc_fc Cu 1 C 122 -4.3302003325897097E+19 1.8032861668643572E+19 3.0769924511548735E+19 1.8032861668643193E+19 -4.8150046308020609E+19 -6.3119943393393140E+19 3.0769924511548797E+19 -6.3119943393393451E+19 7.1921806037156127E+19 -isc_fc Cu 1 C 123 -1.2179412932162362E+20 5.1748842368049381E+19 8.8151909309625057E+19 5.1748842368050258E+19 -1.3662485545574061E+20 -1.8132578794215096E+20 8.8151909309625647E+19 -1.8132578794214965E+20 2.0854240399167455E+20 -isc_fc Cu 1 C 124 -8.6920641882184499E+19 3.7005297612792799E+19 6.3026482945437409E+19 3.7005297612793430E+19 -9.7590576976689381E+19 -1.2967842977597248E+20 6.3026482945438736E+19 -1.2967842977597338E+20 1.4927854155776367E+20 -isc_fc Cu 1 C 125 6.1282567614262036E+18 -2.6486051747685939E+18 -4.5054484945051356E+18 -2.6486051747684905E+18 6.9265166330163374E+18 9.2887414829038080E+18 -4.5054484945049974E+18 9.2887414829037117E+18 -1.0765307626151780E+19 -isc_fc Cu 1 C 126 -3.7680144899894707E+18 1.5926319758056876E+18 2.7141610171291284E+18 1.5926319758055304E+18 -4.2171383870307077E+18 -5.5789982363003464E+18 2.7141610171287532E+18 -5.5789982363006454E+18 6.4010377074452398E+18 -isc_fc Cu 1 C 127 2.1413484753247850E+17 -8.2333222362427328E+16 -1.4147481172085269E+17 -8.2333222362464944E+16 2.3016017164727040E+17 2.8692005454000269E+17 -1.4147481172093781E+17 2.8692005453982989E+17 -3.1408081960467366E+17 -isc_fc Cu 1 C 128 6.9972245968164669E+18 -2.9717440653063654E+18 -5.0624198739311483E+18 -2.9717440653064822E+18 7.8477678970507469E+18 1.0412632691488369E+19 -5.0624198739312230E+18 1.0412632691488293E+19 -1.1973172100039979E+19 -isc_fc Cu 1 C 129 1.9583609609879785E+19 -8.3341283535365847E+18 -1.4194945996311091E+19 -8.3341283535367956E+18 2.1983724015440151E+19 2.9204854198905803E+19 -1.4194945996311071E+19 2.9204854198904738E+19 -3.3612879912593605E+19 -isc_fc Cu 1 C 130 -4.3226572169005720E+19 1.8358458139066759E+19 3.1273967262625960E+19 1.8358458139067451E+19 -4.8480942323112264E+19 -6.4325821126596485E+19 3.1273967262625350E+19 -6.4325821126597255E+19 7.3966306175321555E+19 -isc_fc Cu 1 C 131 -5.3489423085705552E+19 2.2749759971717014E+19 3.8750010504493064E+19 2.2749759971717743E+19 -6.0029203709906158E+19 -7.9718346997379154E+19 3.8750010504492941E+19 -7.9718346997377925E+19 9.1725743432309162E+19 -isc_fc Cu 1 C 132 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6.6202016255575196E+20 -1.7474611324890571E+21 -2.3197369658671673E+21 1.1276869199586823E+21 -2.3197369658671324E+21 2.6683888779828029E+21 -isc_fc Cu 1 C 137 -5.5709580824564285E+18 4.4133095122102211E+18 7.2283916763430554E+18 4.4133095122098181E+18 -8.6266857655878113E+18 -1.5835958189213755E+19 7.2283916763382938E+18 -1.5835958189214466E+19 2.1975498084202709E+19 -isc_fc Cu 1 C 138 -1.2020944711793345E+20 5.0787380879734112E+19 8.6554866240578798E+19 5.0787380879734874E+19 -1.3451243737892925E+20 -1.7790449655915558E+20 8.6554866240579650E+19 -1.7790449655915472E+20 2.0407774893079911E+20 -isc_fc Cu 1 C 139 -3.2300991728576155E+20 1.3591903297174956E+20 2.3171948035058614E+20 1.3591903297175121E+20 -3.6080429235033172E+20 -4.7601400557364386E+20 2.3171948035058981E+20 -4.7601400557364163E+20 5.4502828717946962E+20 -isc_fc Cu 1 C 140 -1.0511486441409552E+21 4.3446593316635142E+20 7.4181336960725274E+20 4.3446593316636092E+20 -1.1650249049724200E+21 -1.5201415145695622E+21 7.4181336960727423E+20 -1.5201415145695556E+21 1.7259627424949700E+21 -isc_fc Cu 1 C 141 -4.8308072543348990E+19 2.0172852843499164E+19 3.4413471339856982E+19 2.0172852843499729E+19 -5.3780770986738835E+19 -7.0620741191941923E+19 3.4413471339857871E+19 -7.0620741191942447E+19 8.0572312400392569E+19 -isc_fc Cu 1 C 142 -5.1848192089468207E+19 2.1646435258622202E+19 3.6927980054776537E+19 2.1646435258622521E+19 -5.7716449067195498E+19 -7.5778556341417624E+19 3.6927980054777373E+19 -7.5778556341417427E+19 8.6448091681543766E+19 -isc_fc Cu 1 C 143 -1.9986761805800984E+20 8.5437851120821518E+19 1.4546660025761215E+20 8.5437851120823828E+19 -2.2480536778647218E+20 -2.9946454994132985E+20 1.4546660025761083E+20 -2.9946454994132566E+20 3.4536332165001380E+20 -isc_fc Cu 1 C 144 -3.9652685105487223E+20 1.6866712104365625E+20 2.8729057494256003E+20 1.6866712104366011E+20 -4.4502951230526659E+20 -5.9103667824161758E+20 2.8729057494256058E+20 -5.9103667824161076E+20 6.8009514652768797E+20 -isc_fc Cu 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-1.0604369483584735E-04 -isc_orbital_p Cu 1 H 36 1.6545946809401278E-02 -1.1768760785695303E-03 9.8245871586843947E-03 -6.9285811499881092E-03 5.9607974059367484E-02 6.6691557568354376E-03 2.4172482658185494E-02 -5.1934134401648911E-04 2.5666722071544325E-02 -isc_orbital_d Cu 1 H 36 -1.3030896706197812E-02 -1.0745716599737563E-05 -7.6511965041587042E-03 7.4267183312327015E-03 -4.1782958270316181E-02 -4.3657527901111593E-03 -1.4822293425003104E-02 1.1154242907326951E-03 -1.2383057537372096E-02 -isc_orbital_p Cu 1 H 37 -2.0430013665073719E-02 -4.9213585789067800E-03 3.1448472056079908E-03 -7.6938153171916919E-03 5.3128220213300076E-02 6.5260478085868391E-03 -9.2464890504809320E-03 -3.4209893809360745E-03 6.1333235421928152E-02 -isc_orbital_d Cu 1 H 37 1.5505972240008882E-02 1.0158816253178426E-03 -2.0859939892934630E-04 8.0094340247082608E-03 -4.2489669819738153E-02 -1.4904611462709563E-03 1.2785784382209248E-02 1.0399833649446767E-03 -4.1960542000752228E-02 -isc_orbital_p Cu 1 H 38 -8.0869150072983790E-03 -1.3328408703403878E-02 2.6634422466568232E-03 -3.7324693981660422E-03 3.9840143023208860E-02 6.8429413320873055E-03 -2.7043838907730742E-02 -2.5043076966168960E-03 7.9327295798124572E-02 -isc_orbital_d Cu 1 H 38 4.4547551188834052E-03 5.5401110088378657E-03 5.3486329615002083E-03 2.4879626241187183E-03 -4.6425681050630670E-02 1.1202017042668501E-03 3.0099660723760628E-02 1.5157843726591876E-03 -7.0563028954890666E-02 -isc_orbital_p Cu 1 H 39 1.8611561544231669E-02 -5.4151900055561496E-03 -2.5861658406775160E-03 4.9247186734049583E-03 4.6065851961631980E-02 4.7432273549845045E-03 -1.8733714110407956E-02 1.5981746280051871E-03 6.3838183257991982E-02 -isc_orbital_d Cu 1 H 39 -1.8712188405765443E-02 -4.7278037808400807E-04 7.3922796982912667E-03 -7.8029389815287798E-03 -4.4164823170980354E-02 7.4337390271624418E-04 1.8672395138324874E-02 -1.2046346225515446E-03 -5.4453211357706185E-02 -isc_orbital_p Cu 1 H 40 5.6592008650830056E-02 -3.4007111993117427E-03 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-3.7287363894315168E-02 4.3795211809653850E-03 3.5215892257861446E-02 -isc_orbital_d Cu 1 H 65 -5.2895665469391444E-02 -1.4581172070209617E-03 2.3459904706960338E-02 -1.8311358797534975E-03 -5.4798138984756647E-02 2.0571473072691130E-03 2.4411424705163901E-02 -3.5184761353232382E-04 -2.4504997164588701E-02 -isc_orbital_p Cu 1 H 66 7.3477742218169592E-02 -1.1541537876137143E-02 -2.2711296829338690E-02 -8.1913101931986466E-03 -2.6821684891571593E-02 -1.7726034152645564E-02 2.3588616711322952E-02 -2.2790142457027263E-02 1.9146081398690212E-02 -isc_orbital_d Cu 1 H 66 -7.6799855111861562E-02 9.2968667620693026E-03 2.0585194466065392E-02 2.5103131075214333E-03 6.2628271471085453E-03 1.9459155208782566E-02 3.2741322162506289E-03 7.9814706200511450E-03 -2.2223331046035986E-02 -isc_orbital_p Cu 1 H 67 6.6231587132319400E-02 3.8416495598105445E-04 2.7688703120779500E-04 5.1299372149533357E-03 -1.6355502448870343E-01 -1.2521888188905442E-02 4.9407510903937350E-02 -1.7244508064430519E-02 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2.1491537008141635E-02 7.7598141668534107E-03 -2.8224723180066771E-02 1.4527783767947248E-02 2.0336312959106522E-02 2.0691871986173276E-03 -2.1652020097027519E-02 -isc_orbital_p Cu 1 H 72 4.7868533915038564E-02 -1.2667972018273879E-02 -2.7035511503203512E-02 -1.1373008326830542E-02 3.9188927081642226E-02 -5.5024934959749605E-03 -2.5299611780480180E-02 -1.5162985196509813E-04 3.3792145682245305E-02 -isc_orbital_d Cu 1 H 72 -4.4864305805257396E-02 8.5689742430812271E-03 3.0160174795329193E-02 5.9241883627059039E-03 -4.6099946510472771E-02 8.6650044723462927E-03 2.5297198249194477E-02 1.1377085943410782E-03 -4.0190046451981501E-02 -isc_orbital_p Cu 1 H 73 2.8724555120313987E-02 -1.4888053348661010E-02 -2.2481768133265842E-02 -7.7017901681963310E-03 5.0982600554505750E-02 3.5280028541346798E-03 -2.5531529165374395E-02 -1.0361171436039092E-03 2.0385829096601027E-02 -isc_orbital_d Cu 1 H 73 -2.3666897850990944E-02 7.0799735296542717E-03 2.3559122062111758E-02 3.6505543374847310E-03 -4.6648520017724765E-02 9.8179204773889725E-04 2.0168896028844939E-02 2.0074186040949238E-03 -2.1503481131306339E-02 -isc_orbital_p Cu 1 H 74 2.7513903370564016E-02 -1.1145233101215230E-02 -3.7420135901847909E-02 -2.2272038492730378E-03 5.9913909637856672E-02 1.1829421354697079E-02 -3.6609018974463156E-02 1.1571188259604133E-03 -1.1462404122325008E-02 -isc_orbital_d Cu 1 H 74 -2.6139509844309711E-02 3.8711029550164925E-03 3.8084985930269620E-02 -2.2090434363033328E-03 -5.9099921762112199E-02 -7.6218406990994966E-03 3.1697967395907634E-02 1.1678634756929198E-03 -3.9071858437034488E-03 -isc_orbital_p Cu 1 H 75 4.4488238061328900E-02 -4.0278404169979878E-03 -2.9751346677544407E-02 1.0067104206617705E-03 6.3532912197071773E-02 1.3420458724793621E-02 -2.7651932383195740E-02 -5.5608166597208141E-03 -3.5315612173204072E-02 -isc_orbital_d Cu 1 H 75 -4.1978161860298263E-02 -6.4224361753968207E-04 2.4188165592379022E-02 -5.8539701978536050E-03 -5.5569909468228949E-02 -1.2443802434335250E-02 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-1.9438168534534615E-03 -isc_orbital_p Cu 1 H 78 1.2491462942452732E-02 -7.2158254510620665E-03 4.2891617515638053E-02 -1.9843718748466715E-02 5.2722616561163123E-02 1.5332732344854959E-02 7.9122001786671795E-02 6.5771539493337840E-03 2.6116085037326559E-02 -isc_orbital_d Cu 1 H 78 -1.6436894549440587E-02 9.1215413103619553E-03 -4.2000682836555829E-02 1.1501146925264634E-02 -3.0002681120541198E-02 -1.5148713241789798E-02 -3.9947536918825459E-02 -6.9048813631822194E-03 -5.8806293660672573E-03 -isc_orbital_p Cu 1 H 79 1.8299372587556834E-02 -4.6782272047959129E-03 1.4914710196806690E-02 -2.7285249179092360E-02 1.2426726668985595E-02 2.7571884842097376E-02 8.8422086739634143E-02 2.1241319439540170E-02 -3.4791021618517312E-02 -isc_orbital_d Cu 1 H 79 -2.7742643541406032E-02 5.9500850579046211E-03 -1.9572871152768290E-02 1.1010787986523480E-02 -1.3943814448527975E-03 -2.7914496641079780E-02 -3.2462019934087011E-02 -1.8419456215963727E-02 3.4584402766625291E-02 -isc_orbital_p Cu 1 H 80 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5.6209406543361318E-02 -3.0906639880028575E-03 6.5152714009678531E-03 1.8662853684981433E-02 2.3002578540752140E-02 2.5681262783650311E-02 2.6384293296564019E-03 -isc_orbital_d Cu 1 H 82 1.5097634128710246E-02 1.3261357744590623E-02 -2.8837421989735580E-02 1.1155310616633300E-02 -3.3517017991441141E-03 -7.1003366423942208E-03 -2.3932672130848487E-02 -7.1104248918020295E-03 -6.4082404643325064E-03 -isc_orbital_p Cu 1 H 83 5.3021808794953579E-02 -8.4719797130461474E-03 3.9033518829274569E-02 -8.9814803167131557E-03 1.5808263250886204E-02 1.6744155461377294E-02 2.9225759233295810E-02 2.1475277729407605E-02 1.9131914824669114E-02 -isc_orbital_d Cu 1 H 83 -3.2910649648267669E-02 1.5383141221538476E-05 -2.2157603211207841E-02 1.2024996040473915E-02 -9.3344694200513736E-03 -1.0337699750324994E-02 -2.6711159706036561E-02 -7.0378638532433008E-03 -1.9376606324145937E-02 -isc_orbital_p Cu 1 H 84 6.6705977255366936E-02 -2.2025579876155119E-03 2.8702932336961400E-02 -5.4689431566181546E-03 5.7635464596987547E-02 6.8036055429606113E-03 4.5827869403413005E-02 7.1720435439443630E-03 2.8296843480163751E-02 -isc_orbital_d Cu 1 H 84 -5.4129881712775482E-02 -7.5826174655436443E-04 -2.1346933680682162E-02 6.1572249713158387E-03 -4.3739265091306122E-02 -4.9348488448586105E-03 -3.3845423025075157E-02 -3.5002570432588623E-03 -2.0444427709534727E-02 -isc_orbital_p Cu 1 H 85 5.8450517757854023E-02 -2.6283851001320589E-03 2.1185032442443994E-02 -1.8073289378842475E-03 6.8229909923046561E-02 3.9038187303980656E-05 4.7163017581882086E-02 -1.7273623429641908E-03 1.5821397097057148E-02 -isc_orbital_d Cu 1 H 85 -5.1225905500909059E-02 1.0559475835022517E-03 -1.8524106608912749E-02 2.9312060228622668E-03 -5.5178994763778619E-02 6.9223143019284984E-05 -3.0072969344001135E-02 1.2614977726126933E-03 -7.9022989890999325E-03 -isc_orbital_p Cu 1 H 86 3.7648926365772703E-02 -2.7347248250935126E-03 2.3080937150269820E-02 5.4242437542407797E-03 6.0508389897568536E-02 -1.3321812952974781E-03 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-1.8857018645241680E-03 -2.4907332138673953E-03 7.5357870088328107E-03 6.5011398958847531E-03 -5.8136649258580697E-02 -3.6404314795022053E-03 1.6833426051175507E-02 -1.8013125221690376E-03 -3.5049489460192290E-02 -isc_orbital_p Cu 1 H 91 -5.2358325986494925E-02 4.8380910678748092E-03 4.6248809769936552E-04 -1.8845696947704955E-03 6.6587248273060520E-02 -1.0353915352289684E-03 2.5980552868125246E-02 -6.6922810095764625E-03 8.5102111995312299E-02 -isc_orbital_d Cu 1 H 91 3.8536932704627241E-02 8.3762048397001645E-05 -7.4783625145724659E-03 3.0354793773095679E-03 -3.4381190885407267E-02 1.7045535413585367E-03 -1.2419240377035809E-02 2.0970638664807931E-03 -3.8823130928395427E-02 -isc_orbital_p Cu 1 H 92 -4.7799228287657571E-02 2.1092804973774644E-02 -1.3199583036096993E-02 2.7487388573174940E-02 6.3312225666845745E-02 3.9721936228579099E-03 -1.7148366895592453E-04 -1.1113811403692374E-02 1.0560304007217014E-01 -isc_orbital_d Cu 1 H 92 3.7349763590601000E-02 -9.9442011165550466E-03 5.9597125488147675E-04 -1.5436058356488470E-02 -3.0632964727064012E-02 1.2240340394939152E-03 2.9944644072358931E-03 3.6212089172479966E-03 -4.9355511159194350E-02 -isc_orbital_p Cu 1 H 93 -1.8921282955029688E-02 -9.6705882768647624E-04 1.1677945969638824E-03 -3.4655940041826115E-03 7.0700603085789807E-02 9.1691669515414752E-03 -1.2310945678881038E-02 2.4778903935998948E-03 1.0314190181422488E-01 -isc_orbital_d Cu 1 H 93 1.7923766244475843E-02 -1.7323563152951587E-04 -1.3046098620964151E-03 8.2249107884848072E-03 -5.3739562792074924E-02 -1.8664114592956095E-03 8.0065488480343377E-03 -1.9139638305938466E-03 -7.1424761429337666E-02 -isc_orbital_p Cu 1 H 94 -3.6301727386465477E-02 -2.1937368062668779E-02 3.1232010142120487E-02 -5.4869873052103514E-03 3.2232796400492453E-02 1.1865497528363104E-02 1.6580797822959289E-02 1.0113172626533357E-02 4.6447004791207572E-02 -isc_orbital_d Cu 1 H 94 3.5405353950533160E-02 7.0332882727375898E-03 -1.3026987095993934E-02 1.0931143088499866E-02 -2.9755032852155239E-02 -2.6042978443308255E-03 -1.7742232061969187E-02 -3.7252864009333165E-03 -3.5824033717750420E-02 -isc_orbital_p Cu 1 H 95 -6.4426811646035934E-02 -1.3170262822287082E-02 3.0380280618701936E-02 2.2719467704887891E-02 1.4293045422001655E-02 5.9700731625359884E-03 -3.4331450991385965E-03 3.2505662329274142E-03 4.2338025198834318E-02 -isc_orbital_d Cu 1 H 95 5.3382931569204345E-02 -2.6436940657688472E-03 -8.8011764397002805E-03 -1.5919334947235780E-02 -2.2601602629009163E-02 2.0794587301471443E-03 1.0383643232180415E-03 1.8884858412396973E-03 -3.7080773402496311E-02 -isc_orbital_p Cu 1 H 96 -1.5688742263315174E-02 -5.0855140848632130E-03 5.4711883752411204E-03 8.6079216568489964E-03 6.9975350410899320E-02 -2.2650147243056303E-03 -4.5907618119758759E-03 1.0423039576063753E-04 5.8481358331362060E-02 -isc_orbital_d Cu 1 H 96 1.0653659862109539E-02 7.7284108869079052E-04 -1.9097407655778054E-03 -9.1376314063776592E-03 -5.7096973739132161E-02 5.0862001494045841E-03 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-5.3259567258863438E-03 -isc_orbital_p Cu 1 H 99 3.5002822913892818E-02 1.9875440097765185E-03 1.4797503781977124E-02 -1.6257407877852324E-02 5.1522139274347685E-02 9.3338253354497205E-03 4.1873978441364840E-02 2.5256997546418691E-03 5.2264789483295479E-02 -isc_orbital_d Cu 1 H 99 -3.1953137307031990E-02 -6.0182471487086871E-04 -1.4182101346217663E-02 1.1456604139968017E-02 -3.3090643935335534E-02 -7.6604022755988026E-03 -2.5581717792544915E-02 -2.8697840386533490E-03 -3.0325284641041617E-02 -isc_orbital_p Cu 1 H 100 -3.7697314813970185E-04 -6.4702316171307776E-04 6.6253375521668680E-03 -1.7182860227290479E-02 5.1307775252356934E-02 9.4375902699614690E-03 6.6576781663384311E-03 -3.2551357719454461E-03 9.1620944384548361E-02 -isc_orbital_d Cu 1 H 100 -3.2310411097995688E-03 1.2489514348738020E-03 -7.7945779792549267E-03 1.2045724648068761E-02 -3.3284339480721951E-02 -5.9003231047673292E-03 1.6313857845739975E-03 1.3281130118572909E-03 -5.9734790765996908E-02 -isc_orbital_p Cu 1 H 101 -6.1346499697168461E-02 -1.5849231001346966E-02 -7.3134009117558829E-03 -2.3860927763345457E-02 3.9152078739209242E-02 -6.1565020487034321E-05 -3.5794661093455485E-02 -7.7022787915117814E-04 4.3134643790762872E-02 -isc_orbital_d Cu 1 H 101 4.5043213479943472E-02 -8.3690167467495905E-04 2.1511606771121981E-02 1.9339343010695662E-02 -5.1201446420489183E-02 9.1954544912529468E-03 3.0802975974669772E-02 1.9396449858522021E-03 -4.5757386918939449E-02 -isc_orbital_p Cu 1 H 102 -9.7493821194290564E-02 -2.3410557435219564E-02 -3.0488344921017749E-02 -3.7027897705687797E-02 -4.9691375020319402E-02 -1.5061863168049634E-03 -8.0920084568648673E-02 1.9911317528325014E-03 -9.0752875384437923E-02 -isc_orbital_d Cu 1 H 102 5.6233357620401471E-02 -4.2414295400325583E-03 4.6452400904700417E-02 1.7259827985054356E-02 1.7225888836290457E-03 1.6537133140002158E-02 6.9883526116976263E-02 -1.2258181972303686E-03 3.9956679054065004E-02 -isc_orbital_p Cu 1 H 103 -4.6121041985190285E-02 7.0585322755783346E-03 -3.2892456141818537E-02 4.7760664849657505E-03 -1.0049995587963746E-01 5.1543955797140148E-02 -4.2494456890015922E-02 5.1075815486896617E-02 -8.1346340599435574E-02 -isc_orbital_d Cu 1 H 103 3.9962683372643465E-03 -1.7410651702821182E-02 3.7157382406501988E-02 -2.9835537255410726E-02 4.7057376529509386E-02 -3.3361444015898682E-02 5.2600721614826533E-02 -3.2048585809308160E-02 3.9344435441000920E-02 -isc_orbital_p Cu 1 H 104 1.4170457183750816E-02 -6.2745369787147376E-03 -4.1987039782902186E-03 2.0365094917845664E-02 -6.9027082742726689E-02 2.9525226339810005E-02 -2.3975402608667613E-02 6.2730293364379923E-03 3.7910880902919768E-02 -isc_orbital_d Cu 1 H 104 -2.4574976563148221E-02 -5.1558402935243620E-03 1.7791013669838665E-02 -2.7494566174441619E-02 2.8948334389324610E-02 -1.7262571780831470E-02 2.8635319885606216E-02 -6.1097464460447065E-03 -4.2858578893519732E-02 -isc_orbital_p Cu 1 H 105 -3.4525751127271733E-03 8.6453051828919668E-04 1.0690331304076270E-03 1.8221051774703664E-02 1.6323214748865500E-02 1.6053868102297822E-02 -1.7010728977785772E-02 -1.8370788557832323E-03 8.7133827921931209E-02 -isc_orbital_d Cu 1 H 105 -2.1633882262702148E-03 -1.0358819957010112E-02 1.0290602548407456E-02 -2.0241350719921863E-02 -2.7861068245767815E-02 -7.0020352248411216E-03 1.7155768343575118E-02 2.3624282856507389E-03 -7.6846293711243616E-02 -isc_orbital_p Cu 1 H 106 4.3563550875048915E-03 7.0855522564679911E-03 -2.5386025882113999E-02 -2.2159341407257054E-02 -3.0697951129831081E-02 7.0098943413253526E-03 -2.6194850902367475E-02 -1.6339175168234216E-02 1.3100219670647348E-01 -isc_orbital_d Cu 1 H 106 -3.2668493848261263E-03 6.7108581559268462E-03 2.4475334054344924E-03 -3.1697259271863356E-04 4.8777661593903399E-02 -3.3091366642739881E-03 1.3714116739370428E-02 6.7584585722627807E-03 -5.4938630780185641E-02 -isc_orbital_p Cu 1 H 107 3.1907978574718672E-02 1.4516086606320044E-02 -7.6000304824515230E-03 3.4633555061351975E-02 -1.0896439361397216E-01 1.2447947357745332E-02 4.9023581387683153E-02 -3.5697260896260526E-02 1.2330819394349193E-01 -isc_orbital_d Cu 1 H 107 -2.5928800490256719E-02 8.7962222418806069E-03 -6.7850723761321103E-03 -2.2841349901103068E-02 9.1876268927768123E-02 5.2599689083421335E-05 -2.4210384690666387E-02 8.4326910559990344E-03 -4.2199282780987973E-02 -isc_orbital_p Cu 1 H 108 -1.2352752616545113E-02 3.1367536059310253E-02 1.7166615614606806E-02 3.1722268582743955E-02 -1.4072144127189291E-03 -6.1189617814800959E-03 1.0149586528912499E-01 -5.5735244903267089E-02 5.4626391668076063E-02 -isc_orbital_d Cu 1 H 108 4.7963517393100228E-03 -1.2957655371042796E-02 -2.3670853035875621E-02 -9.0428357174184952E-03 1.2873852842393032E-02 5.1806826194997491E-03 -5.2010423600080506E-02 2.8411746417731837E-02 -3.5907287826774863E-03 -isc_orbital_p Cu 1 H 109 -9.9338478732700457E-03 2.3036562102672100E-02 1.5931846254945398E-02 3.8754427763886311E-03 5.9557879362489789E-02 3.7469539359441450E-03 5.1367643542748601E-02 -2.1720126983738937E-02 8.0874116782388636E-02 -isc_orbital_d Cu 1 H 109 5.3392794773105831E-03 -1.4571615432059868E-02 -1.9256524512568565E-02 2.3422771863728853E-03 -3.7909312717915547E-02 -1.1215211522610407E-03 -2.9557330923473277E-02 1.2262772723384248E-02 -4.0973369635195218E-02 -isc_orbital_p Cu 1 H 110 -7.7015169925316197E-03 1.5554323353940736E-02 4.4987467162969867E-03 2.1520379383533623E-03 6.6704981262482602E-02 5.8504743882422400E-03 3.6252868454744688E-03 -5.0191874501349775E-03 1.2170383328906544E-01 -isc_orbital_d Cu 1 H 110 4.7775069072797513E-03 -1.2067336446045098E-02 -7.0436691225190121E-03 -9.1072789426181733E-04 -4.7837270587174782E-02 -3.5062610172900173E-04 1.7446905207139135E-03 6.1557419798816994E-04 -8.0669036383710535E-02 -isc_orbital_p Cu 1 H 111 4.2411902379458404E-02 1.9941873587517077E-03 -4.4812314244387759E-02 -3.3284421479432350E-02 6.0870563824056513E-02 -1.0292607241095483E-02 -7.1287772878732683E-02 -1.1893918251906997E-02 1.0904254550147106E-01 -isc_orbital_d Cu 1 H 111 -2.9060941677763154E-02 6.5712755274808738E-03 2.3025999833242067E-02 1.9712841364370664E-02 -2.3437617061010704E-02 1.0710530205071104E-02 4.1713266544897439E-02 1.1977179926447290E-02 -6.2539092620149020E-02 -isc_orbital_p Cu 1 H 112 4.0958526154494933E-02 1.1467188662039273E-03 -6.3855295854069974E-02 -5.5207514788132905E-02 5.9065499423983522E-02 -4.2689247212634354E-02 -1.2385283037145391E-01 -3.1362259499005618E-02 2.2662956578294466E-02 -isc_orbital_d Cu 1 H 112 -1.9057589625066113E-02 6.9279275654772080E-03 3.0279520099115179E-02 2.3389588898214374E-02 -2.2485569806838805E-03 2.2470943840091559E-02 6.2945884786327774E-02 2.8295331890871488E-02 5.9771450004249462E-03 -isc_orbital_p Cu 1 H 113 -8.0359592530158896E-02 2.3106810582023130E-02 -1.7390279198362760E-01 -5.2306252031081371E-02 1.7807775462276432E-01 -5.0555263444079901E-02 -2.3963672295778879E-01 -5.9896708096127222E-03 2.2863774057478067E-02 -isc_orbital_d Cu 1 H 113 8.3273282095720519E-02 2.6466185777490568E-03 6.6722591327829844E-02 1.6787350572360245E-02 -1.6600679779646881E-03 1.2904421938699057E-02 1.0703389157063245E-01 1.3206444970260274E-02 6.1702794629307160E-02 -isc_orbital_p Cu 1 H 114 -1.8489936212647068E-01 2.1959836623071011E-02 -8.0666910860257721E-02 7.6488502254313667E-03 1.3615376640214796E-01 -1.5015793378698452E-02 -3.5112339088674465E-03 -1.0293494697738863E-02 1.5649136073001690E-01 -isc_orbital_d Cu 1 H 114 1.3650038214992219E-01 8.9035887806387438E-04 2.0324658334575838E-02 -1.1984578021542265E-02 -1.6745886094854230E-02 2.8577741913709763E-03 -1.6740502633589029E-03 1.6779968528330663E-03 -2.6676609988621272E-02 -isc_orbital_p Cu 1 H 115 -6.6000219809140795E-02 -1.3170004759543968E-02 -1.7471296341033664E-02 -2.2779805731493543E-02 9.0964612200700512E-02 -1.8182156687904509E-03 2.1060409791041523E-02 5.8647228678736984E-03 1.3522466718983339E-01 -isc_orbital_d Cu 1 H 115 4.9352600833753278E-02 1.8320170311190258E-02 -1.4009125172866805E-03 9.7584014687435473E-03 -4.1186030191431237E-02 -1.1094334287213158E-04 -1.5131114047239822E-02 -6.8963235173911119E-03 -6.8890385453304573E-02 -isc_orbital_p Cu 1 H 116 -6.5631424592691150E-03 3.9242158992077079E-02 -3.7109040425889604E-02 2.5656766397453446E-02 4.2075737925068767E-02 2.1319453293448584E-02 -3.6431269433846711E-02 -9.8166477618034324E-03 1.3530895033131071E-01 -isc_orbital_d Cu 1 H 116 1.2111921685150131E-02 -1.9466691476039008E-02 1.4567230690810170E-02 -1.4692070989555335E-02 -1.4571472566123818E-02 -5.5688187147307005E-03 1.4927076464774581E-02 1.0109607109605929E-03 -6.3064866244051263E-02 -isc_orbital_p Cu 1 H 117 4.2971213283797232E-05 2.8425763663399144E-02 -4.7956246661855204E-02 6.5677585720731856E-03 8.6783691920620146E-02 5.8434584306124564E-03 -7.2957708831452708E-02 1.5672777546465046E-02 7.6913106688325045E-02 -isc_orbital_d Cu 1 H 117 1.0529196978850349E-02 -1.2472517221636300E-02 2.1738617119222859E-02 4.1707376323753126E-03 -4.1438825899586335E-02 1.7017855489849026E-03 4.1599197728409518E-02 -1.1340258788784984E-02 -3.0650834579065464E-02 -isc_orbital_p Cu 1 H 118 3.0298780438943081E-02 6.5818434045812352E-03 -1.6117196091383460E-02 4.0492629277035629E-03 8.0132512237063594E-02 4.3416302803378380E-03 -1.9310629291742817E-02 6.8458824905402735E-03 5.0954572236148056E-02 -isc_orbital_d Cu 1 H 118 -2.0735151707554342E-02 -3.4249325078309135E-03 7.7275392611012095E-03 -2.0567922978108905E-03 -5.3573847769363622E-02 -6.9930291833760047E-04 9.5257718380348730E-03 -4.5134277492816103E-03 -2.9260223262650015E-02 -isc_orbital_p Cu 1 H 119 3.5411096405354205E-02 5.1476748806196168E-04 2.6757897965343736E-03 -2.9756034826631463E-03 5.8959875500934601E-02 5.9351806288785612E-03 4.6673457136733156E-03 5.1161596757834356E-03 5.1926004922581259E-02 -isc_orbital_d Cu 1 H 119 -2.6500628215520284E-02 -1.6477816650513493E-03 -2.6514401845709242E-03 3.4731916080221461E-03 -4.1342401450613589E-02 -2.3625850159711037E-03 -6.2509224751099574E-03 -3.0902107805159786E-03 -3.4176084311484667E-02 -isc_orbital_p Cu 1 H 120 1.1274344089429910E-02 -2.6607965318993544E-03 -1.3869464663118982E-03 -4.2265142119950767E-03 6.0426733150754648E-02 4.9397261343142387E-03 -1.2864965415815055E-02 -1.9255787179054862E-03 8.4335298918326237E-02 -isc_orbital_d Cu 1 H 120 -6.4779137820159677E-03 1.0689937251797631E-03 3.0926984157595528E-04 3.3544067521413452E-03 -4.1770076626243526E-02 -1.0772659098213016E-03 6.7697194393820598E-03 3.0813678814792921E-03 -5.8028894607788178E-02 -isc_orbital_p Cu 1 C 1 -1.2795136668427110E+00 -6.2511935169877175E-01 -1.9262151393757034E+00 7.0357280379451326E-01 -6.5827018022272843E-01 1.2560629009871318E+00 -5.8611699980777521E-01 -1.1935701569779917E+00 -1.7309298131448707E+00 -isc_orbital_d Cu 1 C 1 2.5471867826029132E-01 -2.8174494562321700E-01 1.4911924404388349E-01 -3.0546881755512090E-01 1.2769944988643378E-01 -1.7865019904066029E-01 1.3755765744663942E-01 -1.5680501803577884E-01 -6.5853600595709980E-02 -isc_orbital_p Cu 1 C 2 -8.6305319524107671E-01 9.7817896115994396E-01 5.9344589733079836E-02 -2.1493709024270480E+00 -3.3054543818240156E+00 1.3441531460829981E+00 -2.8337540115986175E+00 -1.5411852054808337E+00 1.2747574693482842E+00 -isc_orbital_d Cu 1 C 2 5.4115013207896988E-02 -1.0289095188062516E-01 7.7630149222149572E-02 -8.8723561270059315E-02 5.6642903027148586E-05 -4.8036938834073589E-02 1.1123397928496090E-01 -7.7562113609743896E-02 -4.1984736977139142E-02 -isc_orbital_p Cu 1 C 3 -2.8622398025705786E-01 -1.2572766883728523E-01 8.6270694545102111E-02 -2.2136716806865439E-01 -2.6027888458576121E-02 -3.9486869242190276E-02 2.4081881058975774E-01 5.3025843389197713E-01 -3.4037715496619536E-01 -isc_orbital_d Cu 1 C 3 1.1607934381433983E-01 1.0172624582688222E-01 -1.0729027076063591E-01 1.0472507888585295E-01 7.7791999837262413E-02 -6.7277405557311862E-02 -1.0720708534812164E-01 -6.1211117121396881E-02 8.3600221707140987E-02 -isc_orbital_p Cu 1 C 4 -2.1636895538171216E-01 -1.7486748564517432E-01 -6.7373447434030703E-02 -2.7352313408433315E-01 -6.5511399754771760E-01 1.4184217247249470E-01 2.5506883749036935E-01 2.8539250562884877E-01 -4.4416770589701848E-01 -isc_orbital_d Cu 1 C 4 -1.4815563980272653E-02 -2.5587312897714737E-02 1.8431374089099853E-02 -1.6947035534485514E-02 8.9063122923240062E-02 -1.1905934921200212E-01 3.1739434870340521E-04 -1.1929341001751483E-01 1.9029781149687100E-01 -isc_orbital_p Cu 1 C 5 1.2463605675376024E-01 -6.0697199464515683E-02 2.2852762592707979E-01 -3.2171327177023429E-01 -6.3537729617602179E-01 2.6683674850349148E-01 2.5594958280360436E-01 -1.0802409960797213E-02 -2.8009174268460026E-02 -isc_orbital_d Cu 1 C 5 -4.7348937859115125E-03 2.2339142823999531E-02 -5.8561628597403829E-03 4.0632535623725929E-02 3.1080659180613340E-01 -6.4098087671046064E-02 -7.2743386269675230E-03 -3.6410672253170850E-02 1.7177982742947679E-03 -isc_orbital_p Cu 1 C 6 2.6716147889658060E-01 -3.1573897541454887E-01 -8.9689218205210641E-02 5.3662700624277665E-02 -4.1009503579777545E-01 3.0226516469647784E-02 6.6254277489355640E-02 -1.9556728159817599E-01 1.3451435428951047E-01 -isc_orbital_d Cu 1 C 6 8.3246354100692341E-03 8.2304966797524165E-02 4.1391603674250093E-04 5.8815521007987918E-02 2.0825463779144587E-01 -9.1211147099809551E-04 1.3576149938297080E-02 4.3567350360381008E-02 -2.5182224665742624E-02 -isc_orbital_p Cu 1 C 7 2.0279808886225920E-01 2.6302848460513434E-01 2.4916407042571403E-01 -1.9014943147349581E-01 -5.0281496855403307E-01 -1.3544528868962910E-01 7.9969275958806055E-02 8.4043099646118946E-02 1.3338425617529420E-01 -isc_orbital_d Cu 1 C 7 -3.3242556221026835E-02 -6.5049988475915199E-02 1.6722738526891948E-02 -1.6189734684596380E-02 2.0617981103446825E-01 -4.0958431451198041E-02 6.2998041130743875E-03 -3.1386821476950266E-02 -2.7108652265138585E-02 -isc_orbital_p Cu 1 C 8 1.3915955889844028E-01 4.7069497647683894E-03 3.4309168646338102E-02 6.7427536109762251E-02 -3.0308192967256048E-01 7.7358822531577581E-02 -5.2687425267139903E-02 8.7266476263950996E-03 8.8147724491780183E-02 -isc_orbital_d Cu 1 C 8 -7.3454294292520095E-02 -3.1231549263496344E-02 1.7127786720541628E-03 -5.8012661508039416E-03 1.6967168674820182E-01 -1.3239044640624073E-02 9.6071021452883798E-04 1.0626139554764174E-02 -7.4321073432335349E-02 -isc_orbital_p Cu 1 C 9 3.3622271870690990E-01 7.9464281756056170E-04 2.7106054568370626E-02 -3.3197588337850144E-02 -2.8429806011998093E-01 1.9914939691679463E-02 -5.0519517469044435E-03 -6.2386099218296083E-03 3.1219648040608217E-01 -isc_orbital_d Cu 1 C 9 -1.3236651537419783E-01 -8.4402086873961776E-03 -8.2768163352706981E-04 -1.0660962046618559E-03 1.7279707979305450E-01 -9.9580631366064445E-03 2.9183557108634485E-03 2.3769970710829959E-02 -1.1878746667424767E-01 -isc_orbital_p Cu 1 C 10 -5.4091410584203997E-04 1.8241870792383855E-03 -6.3826436230962513E-02 -1.5656184840643972E-01 -2.0678241531939481E-01 -5.1181033763630972E-02 8.0390525019244218E-03 -3.7868717421104391E-02 1.6376823619192454E-01 -isc_orbital_d Cu 1 C 10 -5.9984331361236737E-02 2.6720683040792125E-02 7.7154047494064903E-03 1.6802992575675683E-02 1.5179498992577475E-01 3.3075344348065219E-03 1.5452790477468231E-02 3.8604189641413385E-02 -6.0393531952139416E-02 -isc_orbital_p Cu 1 C 11 1.3231098568397798E-01 -7.2318973492466687E-02 -2.7707872005111528E-01 -5.4831700850591203E-01 -2.6583784866567423E-01 -2.8658312612410236E-01 -2.2058158853016261E-04 4.3227855587699060E-01 -3.2450717084807723E-01 -isc_orbital_d Cu 1 C 11 2.1052117083240833E-02 -2.9766328543364463E-02 8.2838393394362400E-02 -1.2197551153497440E-02 1.3595462755645224E-02 4.2062574544115546E-04 5.4252771031429996E-02 -4.2135945582141295E-02 2.2282405756047124E-01 -isc_orbital_p Cu 1 C 12 4.1819693078509454E-02 1.8551202422490320E-02 -5.5128404392046138E-02 9.2855187535291379E-03 5.7880220380449460E-02 1.7565119464635787E-01 -1.3150771564462244E-01 -9.6987835273535272E-02 -3.0576122774626041E-01 -isc_orbital_d Cu 1 C 12 -6.5773906931644865E-02 -3.6361465935276652E-03 -2.1358832515973093E-03 -4.9386558248953926E-03 3.6805645023305772E-02 -8.6392817930312893E-02 -6.3933213668069229E-03 -7.2667853343179933E-02 5.2281459245724221E-02 -isc_orbital_p Cu 1 C 13 7.3720740778196001E-02 8.3648367021539188E-02 -3.7328048046322955E-02 1.6332652739413561E-02 8.2425250743254200E-02 6.2487634724327092E-02 -3.9583515579687478E-02 -9.2135979423518338E-02 -6.4041256590991372E-02 -isc_orbital_d Cu 1 C 13 -7.1588201239750571E-02 -9.4233531248140035E-03 1.6358721793863877E-02 -8.8673580770641299E-03 -2.1030917491126989E-02 -4.8002006192525350E-02 8.5171255334411944E-03 -4.5334549155712028E-02 3.6542716904140314E-02 -isc_orbital_p Cu 1 C 14 4.2230880516082057E-02 8.5556334441514309E-03 -3.5979114478123818E-02 6.5989135243312069E-02 1.1974686083680930E-01 9.8337069294971782E-02 -5.8314996762109383E-02 -2.5572453327146083E-02 -1.6942465591772518E-01 -isc_orbital_d Cu 1 C 14 -5.9524951063057843E-02 -1.2128233457157255E-02 3.7729723592557433E-02 -8.2655975011998919E-03 -5.0263953050246751E-02 -2.0004604047395010E-02 2.6399721080625726E-02 -2.9767246464861525E-02 5.4739418033140516E-02 -isc_orbital_p Cu 1 C 15 2.8935978835571967E-02 4.3832749612232935E-02 -7.4283036453097098E-02 -5.7632140245135553E-03 4.8594138384523693E-02 2.7953029307957556E-02 -1.0588023202469157E-01 -1.5681300912582458E-01 -1.7812871025651222E-01 -isc_orbital_d Cu 1 C 15 -2.6846511184884389E-02 -1.3152260657130961E-02 6.2736619012259090E-02 -1.1842281419182812E-03 -3.7184847424662056E-02 1.1510687664055221E-02 4.2062984070928580E-02 -1.8306245200532239E-02 9.8558267319962645E-02 -isc_orbital_p Cu 1 C 16 -2.5182849042592870E-01 -1.5955190028551233E-01 2.7610836182753501E-01 2.8769964157342975E-01 1.2260857647997363E-01 1.7131865380823459E-02 4.7979863844394938E-01 2.8050694560164663E-01 2.3389069717650190E-01 -isc_orbital_d Cu 1 C 16 1.8167914784875600E-01 3.1801534587638298E-02 -1.1353615172302174E-01 5.5774721687235820E-03 -1.1043407146385984E-03 1.7910714809303164E-02 -1.2385355803908520E-01 2.4224508413303998E-04 7.2786542661413087E-02 -isc_orbital_p Cu 1 C 17 -2.4689213501470209E-01 7.2315662704764402E-02 1.1715417309414231E-01 -2.6313805170096005E-01 1.7771894150370099E-01 1.3010503426767991E-01 2.5423273672222663E-01 -1.9154511005282121E-02 4.8270430169632686E-02 -isc_orbital_d Cu 1 C 17 1.0921425079984929E-02 6.1221577402061030E-02 -5.5919737431363851E-02 7.6274527986851665E-02 3.9724419201512935E-02 -5.5287135060701119E-02 -5.7557032307255979E-02 -3.9184788141518094E-02 -1.4379229451518568E-02 -isc_orbital_p Cu 1 C 18 -4.9481856272072515E-02 -2.0765228353620369E-02 4.8316430563603026E-02 -8.7581892488539925E-02 5.2019357380664037E-02 4.5176263600552005E-02 1.2097964001321455E-01 -7.7039891326891208E-02 1.0227119058078463E-01 -isc_orbital_d Cu 1 C 18 1.2221218790401450E-02 3.9707370633519971E-02 -4.9335564931128881E-02 4.4606579224110328E-02 -1.7315843131665933E-02 -2.6619391929242966E-02 -5.0297845424480556E-02 -1.9952944294660303E-02 -3.5778635849632139E-02 -isc_orbital_p Cu 1 C 19 -1.0221330289239106E-01 1.4869830479975959E-02 4.7718537166373802E-02 -8.2675829330346451E-02 1.3957613616130132E-01 2.1450610761861347E-02 1.6568292415433622E-01 -3.9223107223855143E-02 8.4168115670389676E-02 -isc_orbital_d Cu 1 C 19 4.0625351335547559E-02 2.4845509799810043E-02 -5.4495663002169008E-02 1.7617031110224342E-02 -4.7729485634955750E-02 -6.2860580235082264E-03 -5.4092396836178336E-02 -8.7824422110482445E-03 -3.2319215597964010E-02 -isc_orbital_p Cu 1 C 20 -1.4903393885064625E-01 -8.1621271913407158E-03 6.9865021767178750E-02 -8.7571357357386255E-03 1.1276569180400610E-01 -1.7220851517733091E-03 1.9620349000201487E-01 -1.1394540322000657E-01 1.0541868190232066E-01 -isc_orbital_d Cu 1 C 20 8.5796090681014223E-02 1.0776191953298929E-02 -7.0500249187733455E-02 -1.1339193729822906E-02 -4.5115805240292066E-02 1.4848979610718457E-02 -7.3110399272720700E-02 2.8008209771703953E-03 -1.2841413837143136E-02 -isc_orbital_p Cu 1 C 21 -2.0699112950720272E-01 -2.3441300081483896E-01 1.4824431999198023E-01 4.4616974165912482E-01 -3.1212115851196480E-02 3.2082922643036488E-01 6.2685845414470065E-01 4.8013135288041192E-01 -6.1169652701287394E-02 -isc_orbital_d Cu 1 C 21 4.8044372585791702E-02 8.3570409352156580E-02 -9.9701443647754545E-02 8.7733532999426531E-02 1.3918395565767835E-01 -9.8174160360873342E-02 -9.3235539867449466E-02 -8.7742235858873585E-02 9.6475693926555639E-02 -isc_orbital_p Cu 1 C 22 -3.6978210952194612E-01 -1.7919380898607959E-01 3.3785450003734885E-01 9.6214794715263563E-02 -2.8176169904298687E-01 1.3082208508752435E-01 1.1163445458128197E-01 6.4958522153557338E-02 -2.1092282573426546E-01 -isc_orbital_d Cu 1 C 22 2.2127056259573274E-01 -5.9824440787176140E-03 -9.8568354799378491E-02 -2.7766109351583561E-02 1.4155452642834309E-02 2.0911686928748806E-02 -1.0787234965399556E-01 1.2974883708424471E-02 5.6572435789878618E-02 -isc_orbital_p Cu 1 C 23 -3.9777722501023394E-01 -2.0651802078693510E-01 2.0019704643795921E-01 -1.9809691321168879E-01 -4.2604420800022386E-01 1.3785122703108937E-01 -1.2308873086434648E-01 -4.8696830030926508E-02 -1.3495369847899907E-01 -isc_orbital_d Cu 1 C 23 1.9527299086032462E-01 1.1847131819656526E-01 2.2490844014122144E-02 1.0718670749506960E-01 9.9708219947299337E-02 2.2671496944462813E-03 4.5861565285294642E-02 1.7446402468090295E-02 -7.3447027276988749E-03 -isc_orbital_p Cu 1 C 24 -1.2663686070327884E-01 -6.5781110486827971E-02 2.3344693416660270E-01 -4.6288714274142406E-01 1.2939878471110997E-01 1.7267589886084511E-01 -2.2457896101875313E-01 -3.5512717610937128E-01 -1.2224133025129250E-01 -isc_orbital_d Cu 1 C 24 5.7880097180753091E-02 7.5122439349801839E-02 4.4226557443164831E-02 1.0446907704112698E-01 1.5683162906328346E-01 4.8352990961634257E-02 8.3772158617282905E-02 7.3126327897075599E-02 3.2666624982591340E-02 -isc_orbital_p Cu 1 C 25 -1.2356342778781873E-01 -3.3034547407809545E-01 -1.4761309366565681E-01 -9.6015849629804778E-02 -6.8341694818309942E-02 2.0951491375800022E-03 -7.0563255443134243E-02 -3.9967577359164341E-02 -5.1904447088055958E-02 -isc_orbital_d Cu 1 C 25 1.2052513387634688E-01 6.6095148069344620E-02 1.2283741860748064E-02 3.6009196136869766E-02 -8.2454975956056994E-03 -2.8922607853265974E-03 2.2398772914484288E-02 3.7283740819030776E-03 -5.2947796662112245E-02 -isc_orbital_p Cu 1 C 26 -6.2237903718687655E-02 -1.1044695561547468E-01 -2.0462359067132240E-02 -1.1816313340726889E-01 5.8071152072767390E-03 4.8042684765773891E-02 -2.1166365668035297E-02 -2.5602924076786954E-02 2.8802394491122624E-02 -isc_orbital_d Cu 1 C 26 5.2932876990976568E-02 4.5723402797464778E-02 2.6718095692922769E-02 3.1580844670696918E-02 -2.4886068487802771E-02 4.0858779578875565E-03 4.2664755406097356E-02 1.3489031634827370E-02 -6.0388886547170055E-02 -isc_orbital_p Cu 1 C 27 -1.1806754566247614E-02 -1.2099189153738513E-01 -8.1465976863494757E-02 -2.9915149275487510E-02 -1.2230422885178026E-01 -1.1063967232223448E-01 -6.2549577911780396E-02 -2.3423576005851349E-02 5.4192301665363256E-02 -isc_orbital_d Cu 1 C 27 9.2725615445737215E-03 3.9901101967242433E-02 3.7139434098801390E-02 3.8621609366183224E-02 -4.5551302762513344E-03 1.4924516862028470E-02 5.7093530147147277E-02 2.7214106998567883E-02 -4.3099273527795870E-02 -isc_orbital_p Cu 1 C 28 -2.3849773680709964E-03 -1.0903934665882846E-01 -4.4738211568880970E-02 7.9723963003088608E-02 -1.9143589105268996E-01 -1.1342467259303468E-01 -1.1406841224397979E-01 -8.2393232810203720E-02 1.5886711742865815E-02 -isc_orbital_d Cu 1 C 28 -5.8121432125213725E-03 3.8426817829359999E-02 3.6620066475944235E-02 5.4921594876123483E-02 5.3453086886390111E-02 3.2802520024815207E-02 6.6296428455067710E-02 5.0458060735649304E-02 -9.4370557463979900E-03 -isc_orbital_p Cu 1 C 29 -4.8272254878635484E-02 -3.0005798154730406E-01 4.6100996247262682E-01 2.5692345590197624E-01 6.0502059233987160E-02 -1.2269456048330642E-01 8.8790927460796795E-02 3.5894602004283149E-01 9.6907507715568081E-02 -isc_orbital_d Cu 1 C 29 1.7757098912372479E-01 -6.7071911005114990E-02 -3.4704080682435440E-02 -1.1192525179467770E-01 6.8532478876741160E-02 3.6109419584664730E-02 -9.7374114198744352E-03 1.7085038778233263E-02 5.9782671551884114E-03 -isc_orbital_p Cu 1 C 30 -1.5066128259294861E-01 3.5950327905670834E-02 1.5090415232273155E-01 5.0019765709491008E-02 -2.4384413736904141E-03 -4.3126173410821853E-02 2.6124409454990999E-01 -1.9054212152712757E-01 2.3167780749148631E-02 -isc_orbital_d Cu 1 C 30 7.6537566330032877E-02 6.4147701005976753E-03 -7.5489511631140663E-02 5.7430876989693035E-03 -3.2647810773782523E-02 1.5611722458667100E-03 -1.0042992210909421E-01 2.5489713274439614E-03 2.2056517911273894E-02 -isc_orbital_p Cu 1 C 31 -6.9331056345687425E-02 -1.7103150011005288E-02 1.3060626889535468E-01 4.0725184877043005E-02 5.8314474654729991E-02 -5.9011697617181641E-02 7.2094319780399360E-02 -5.6279740024362521E-02 5.7096289970697656E-02 -isc_orbital_d Cu 1 C 31 3.8352253183631918E-02 -1.0106583853397489E-02 -5.3820167588332364E-02 -1.7323129752671383E-02 -4.0968679011305437E-02 1.2979147933789938E-02 -6.5564423280711881E-02 1.1849941922840746E-02 -1.4796326591148989E-02 -isc_orbital_p Cu 1 C 32 -9.7695650361305231E-02 1.2953608259499838E-01 4.9837621751257770E-02 6.6828779843113875E-02 -4.4372241454484831E-02 -1.7293570952704951E-02 5.2435049410890625E-02 -4.1452717497969395E-02 3.1387658582562275E-02 -isc_orbital_d Cu 1 C 32 3.7361796393763427E-02 -2.5887512180333118E-02 -3.8558348054807408E-02 -4.1182900952362045E-02 -2.0159508493133221E-02 2.0976200145199055E-02 -3.9973585520943176E-02 1.6775901416562055E-02 -4.0620065512944406E-02 -isc_orbital_p Cu 1 C 33 -6.2487058916942714E-02 1.4923839607229253E-01 -1.1868574201128444E-02 1.0067597011914889E-01 -5.3222773655613093E-02 -3.4647000220109907E-02 7.0635134418626594E-02 3.0871684270013151E-02 -2.6380984842737008E-02 -isc_orbital_d Cu 1 C 33 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-6.1710035200425957E-02 6.6666949694929076E-02 7.8411596738385173E-02 -5.9680564961085369E-02 -4.4031014564158956E-02 -3.4926466379661639E-02 -1.8258382967050277E-02 -isc_orbital_p Cu 1 C 36 1.0404499641964167E-01 -3.6153563544284228E-02 1.0088123515776701E-01 -6.5863553418470305E-02 -8.6161003930727786E-02 7.1423705496037812E-02 -2.2262423686899922E-02 6.1315848093899089E-02 -6.7103298434351404E-03 -isc_orbital_d Cu 1 C 36 -4.6016965701599528E-02 2.6019456315487303E-02 -4.1029564842936822E-02 3.2324537737905341E-02 4.4122043535654604E-02 -4.4283454932760292E-02 -3.6199823680310078E-02 -3.3781494405135871E-02 -1.7947373575080590E-02 -isc_orbital_p Cu 1 C 37 1.5429764725206208E-01 -1.8752414286326843E-02 7.2868064130256399E-02 2.8095621539437884E-02 -1.2589763512115132E-02 1.3585327321324273E-01 -1.6518815398298484E-02 1.1055454634420504E-01 -4.3852169268746924E-02 -isc_orbital_d Cu 1 C 37 -6.8613730049433164E-02 8.3166227369451725E-03 -2.2409374887030258E-02 1.4957861977790326E-02 2.0275735421579951E-02 -4.4428558745838745E-02 -2.8996816496087107E-02 -4.7202960768058952E-02 1.2731663195974519E-02 -isc_orbital_p Cu 1 C 38 1.8569235895057729E-01 -6.2778442486906907E-03 4.2478614265006098E-02 -1.1064787864563431E-02 2.2515635538936304E-02 9.9579367485166409E-02 -6.1757966083228227E-02 1.7017394187715917E-01 -1.0979496227703592E-01 -isc_orbital_d Cu 1 C 38 -6.5851771980136947E-02 -3.3260609340453546E-03 -3.7097637353169892E-04 6.3935236222252218E-03 1.7687082091355728E-02 -5.0631544264305529E-02 -1.9529049891708141E-02 -6.8229526169230975E-02 7.3217310295147442E-02 -isc_orbital_p Cu 1 C 39 6.4361459232824533E-02 6.6161192342749338E-03 4.5969010974773600E-02 5.3918188161077383E-03 4.4149088727750987E-02 -1.2573966395357955E-02 3.4270087571086356E-02 7.8602999410983566E-03 -8.1518143294879927E-03 -isc_orbital_d Cu 1 C 39 -3.9361613474908616E-02 -6.1707168603746861E-03 -2.8302664989003867E-02 -3.7113394367967864E-03 -2.5411156419096425E-02 4.4322628956500335E-03 -3.0564216623158860E-02 3.6643008718105141E-03 1.4147558430710016E-03 -isc_orbital_p Cu 1 C 40 3.5738230483591350E-02 1.0806664402821605E-02 5.6451446263787557E-02 7.8767743177738311E-03 4.0404526425789934E-02 -9.6309165673766402E-03 4.6797071796410510E-02 2.1460554366736226E-03 -9.4440247644855813E-03 -isc_orbital_d Cu 1 C 40 -2.3973678711169871E-02 -6.7792304469772588E-03 -3.1266969211590397E-02 -1.2128744178206693E-02 -1.9298700379883706E-02 1.2929703707869649E-02 -2.8626365473224759E-02 -5.0817308821751739E-04 -4.1857993705462825E-03 -isc_orbital_p Cu 1 C 41 5.7608844282262622E-02 1.3211261561113436E-03 3.0487560990289417E-02 5.9249583480635512E-03 6.1805891941431414E-02 -2.6760728633631061E-03 4.8136661021876137E-02 -9.0699630279643341E-04 2.6155927069581211E-02 -isc_orbital_d Cu 1 C 41 -4.4059846646812541E-02 -4.5795781456131474E-03 -2.7040713871936881E-02 -2.0817427427729379E-03 -4.6661367987075486E-02 2.2537633060433614E-03 -3.3119379815547086E-02 2.4084495436815377E-03 -1.5592055877654798E-02 -isc_orbital_p Cu 1 C 42 4.0796208423264528E-02 2.5912825970661544E-04 1.0739901740114974E-02 6.2421433599156107E-04 6.2897982407899233E-02 1.1339879337824020E-03 1.5156824701289829E-02 2.9102873821297654E-03 3.6407616070778179E-02 -isc_orbital_d Cu 1 C 42 -3.3248221260786935E-02 -4.2296929301853872E-04 -5.2391807792371205E-03 -8.0956363297606752E-04 -4.7173360975995247E-02 9.6410248820226843E-04 -1.1522466566660360E-02 1.4307282412148051E-03 -2.3344652969033118E-02 -isc_orbital_p Cu 1 C 43 1.3968266245070887E-01 -7.2581641371348661E-03 2.8685250628327091E-02 1.2686047018430065E-03 1.4609065238864047E-01 2.1181189336652354E-03 5.5208835787877185E-02 3.1375471996142129E-02 -9.6060016907024478E-03 -isc_orbital_d Cu 1 C 43 -6.9943104771212725E-02 2.8683410932831525E-04 -1.0840572792347541E-02 3.6840640352906726E-03 -6.7679519152155046E-02 -1.0816704195885284E-02 -3.3719395820985459E-02 -9.7225579149465557E-03 8.2710663881031873E-03 -isc_orbital_p Cu 1 C 44 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1.0306052592789156E-02 5.7080829162271807E-03 8.5982431893013495E-02 5.7591967747565287E-04 1.1728361043194030E-03 2.4419297076797037E-02 -4.6534854037801242E-02 -isc_orbital_d Cu 1 C 46 -4.9913881605068287E-02 -5.0609556776811011E-04 6.0028193842096766E-03 7.5064941945668091E-04 -5.2137559220850831E-02 -2.6804937860603088E-03 -1.1891134393542861E-02 -4.4610751269303977E-03 3.0776183681751942E-02 -isc_orbital_p Cu 1 C 47 7.6279593023508813E-02 -3.7083221296341480E-03 3.2684434079900786E-02 1.0195619681260915E-02 6.9123387699673661E-02 -1.2917667316917970E-02 1.1441157331089653E-02 2.8570228440893561E-02 -7.4584446636559776E-02 -isc_orbital_d Cu 1 C 47 -3.1679947712237359E-02 -2.8341953448821143E-04 -1.4761806668305871E-02 -2.3948203992930979E-03 -3.0960329637804655E-02 6.6286588362956360E-03 -2.2951287701284091E-02 -3.1467669748069249E-03 4.4991670560464027E-02 -isc_orbital_p Cu 1 C 48 6.2865889946948056E-02 -9.5046699471488423E-03 5.6460135044580223E-02 4.8455613369328514E-03 6.3028547002359867E-02 1.8236360456501703E-04 3.2279844165747966E-02 3.4363058069101178E-02 -5.6434167564359421E-02 -isc_orbital_d Cu 1 C 48 -2.5402342510038072E-02 3.2540601192230781E-03 -3.5067031321864665E-02 1.0726845455503182E-03 -3.1863863174150867E-02 -2.6126307874834794E-03 -3.4102508602204609E-02 -7.4111718959794315E-03 3.2423332604349570E-02 -isc_orbital_p Cu 1 C 49 4.2054117331558373E-02 -2.7251095331135068E-03 3.7053702480299255E-03 1.9692587172492407E-03 6.0351509530460028E-02 5.1962533538420425E-04 4.0938374428906099E-03 2.4429328788922204E-03 4.5605410349580329E-02 -isc_orbital_d Cu 1 C 49 -3.5690248970301930E-02 -2.2069301347256995E-04 -1.1169594524695193E-04 -3.5153636958861426E-03 -4.7404238106950096E-02 2.5885976224734194E-03 -2.4404346103114854E-03 1.6720447385748579E-03 -3.6060535864662693E-02 -isc_orbital_p Cu 1 C 50 1.6301857000188793E-02 1.3478672364361959E-03 1.0503768202429535E-02 -2.2971026591369773E-03 5.9519680412260960E-02 3.7903702593415564E-03 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-5.6547617811790990E-02 -3.4851304089265184E-03 -2.5960032238216323E-02 -5.0522632716279063E-03 -4.1385010169286265E-02 6.5474655988060505E-03 -3.4234662616319245E-02 3.0199001051480190E-03 -2.6521960682005127E-02 -isc_orbital_p Cu 1 C 55 3.6371501835833209E-02 7.2592862239195168E-03 3.4576042083057278E-02 7.8350029300531532E-03 6.0828247704287235E-02 -1.4127316947480885E-03 6.1355536620256008E-02 -7.3654253726846497E-03 1.6836699142102955E-02 -isc_orbital_d Cu 1 C 55 -2.9435960748129670E-02 -5.5354900501650203E-03 -3.0032105131299246E-02 1.1051897203986009E-03 -4.2405697871595198E-02 -1.4581177151541485E-03 -3.5877701710925379E-02 3.4984769667899644E-03 -4.5729002811521089E-03 -isc_orbital_p Cu 1 C 56 2.6601687527061914E-02 1.5297325568492910E-02 3.1221725850026749E-02 1.4413493350522649E-02 4.6135850489208853E-02 -7.3826296193878127E-03 7.7334561102889929E-02 -2.1767941852261233E-02 6.9821538282716263E-03 -isc_orbital_d Cu 1 C 56 -2.3791388601023887E-02 -6.4591494241191833E-03 -2.7941250538657536E-02 -1.6081761743125310E-03 -2.6751525505301264E-02 1.9929779443016195E-03 -3.8055250166705128E-02 7.8908414264360661E-03 6.9692585972275503E-03 -isc_orbital_p Cu 1 C 57 4.7808020186364583E-02 1.8129138747366144E-02 2.2124404989932820E-02 1.2286192815748829E-02 3.1417416325170179E-02 -1.2600472720346027E-02 7.1341170986102542E-02 -2.3554239188734980E-02 1.7803359170700681E-02 -isc_orbital_d Cu 1 C 57 -3.9136690619847897E-02 -4.2072091295584828E-03 -2.1688471141259009E-02 -6.0481016882341998E-03 -1.6864584957635750E-02 9.7090165975449449E-03 -3.4589612577784645E-02 8.2200281342378039E-03 -3.1058709150869708E-03 -isc_orbital_p Cu 1 C 58 8.9211902022229284E-02 6.3924068656050406E-03 2.3464233966330357E-02 4.0564374463574844E-03 4.2551883360759789E-02 -8.6564635426089123E-03 5.9192726025819327E-02 -5.6813744659374617E-03 6.2771561160128622E-02 -isc_orbital_d Cu 1 C 58 -5.9607112483760966E-02 -2.0500962686070675E-03 -2.3046913513775712E-02 -5.2884418970859989E-03 -2.7572959432671545E-02 7.9473671023611945E-03 -3.4425540321664665E-02 3.1151277707776584E-03 -2.7419201104042487E-02 -isc_orbital_p Cu 1 C 59 9.7536220845723887E-02 -1.7471674495376614E-03 -5.2685114819859590E-03 -1.4019369462264236E-02 2.3107763033888729E-02 -5.4921497418454375E-02 -4.2464806840214885E-02 -3.2786536807249571E-02 -5.5031959791490878E-02 -isc_orbital_d Cu 1 C 59 -6.2769139745460667E-02 4.3258646043743184E-03 5.3998776571132605E-03 3.0148782356569149E-03 -6.7222629263959032E-03 3.0074249769944033E-02 3.2505903751215109E-03 2.7827098156104093E-02 2.4883100072507582E-02 -isc_orbital_p Cu 1 C 60 1.4061529650697555E-01 1.0085649775042650E-02 -3.0514967407110568E-02 1.6381005997825303E-03 4.4553552904303156E-02 1.4312987795772149E-02 -5.1136835852202071E-02 3.5709296896521942E-02 5.4478246478345677E-02 -isc_orbital_d Cu 1 C 60 -7.7913972447362659E-02 5.6247412785866806E-03 1.5774312157082582E-02 -2.4473469912091555E-03 -1.3118273087693094E-02 -5.1936053811897850E-03 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3.2590481547983212E-02 -7.0125866688226079E-03 -7.0903045758923422E-02 -4.6355334799541613E-03 3.0859164849965724E-02 -1.7344135465793215E-03 -1.1513913729038042E-02 -isc_orbital_p Cu 1 C 78 3.3251700995896256E-02 1.4507169728557071E-02 -6.7229281071422398E-02 -6.9943587162402286E-03 1.3135168017019686E-01 -1.0508738837908444E-02 -4.6037864565676517E-02 7.0902470822556088E-02 -2.1788509253915005E-02 -isc_orbital_d Cu 1 C 78 -1.0406288665997201E-02 1.5164473302257306E-03 4.0881070000394565E-02 -8.5275141004205399E-03 -4.6011328122303387E-02 -8.9228181416366112E-03 3.4865459244012700E-02 -9.0681389738764631E-04 3.5407966891978617E-03 -isc_orbital_p Cu 1 C 79 5.4799115294311238E-02 -1.3059046481943594E-02 -3.1707056885860022E-02 -8.9373868910625834E-03 4.3903758661282814E-02 -1.0490445566246443E-02 -2.2851210078701039E-02 -1.9919981502664091E-02 -1.5712420241141983E-02 -isc_orbital_d Cu 1 C 79 -4.6024698914813943E-02 2.2399100065251211E-03 2.4023469789915767E-02 4.0975919018501642E-03 -3.7661367412744062E-02 8.7213025337127287E-03 2.3300817120686684E-02 9.2371233014619508E-03 8.3732608996453291E-03 -isc_orbital_p Cu 1 C 80 5.5047277293692846E-02 -4.1078449414935214E-03 -4.9941286502139508E-03 -1.9595685038103485E-03 -2.0197925021830376E-03 -3.6731166057677581E-02 3.7301056296102718E-02 -5.3936523058570551E-02 -4.6289358886357872E-02 -isc_orbital_d Cu 1 C 80 -5.4167722152727721E-02 3.5923636632028432E-03 9.4449051585338215E-03 -8.4082295459770066E-04 -1.7150467931094471E-02 2.2617178474744187E-02 -6.9024711303399917E-03 2.8930684172496626E-02 2.9068573316174802E-02 -isc_orbital_p Cu 1 C 81 1.1721484020726031E-01 2.1480087289185222E-03 -6.4416838085005002E-03 -3.3257240862087085E-03 1.0467890938171498E-01 2.9044937766457583E-03 1.9501853891688205E-02 -1.7682277208435782E-02 2.4396180815222237E-02 -isc_orbital_d Cu 1 C 81 -7.4655018327766817E-02 -6.6375544053832102E-04 1.1644562036260839E-02 3.9135332756378859E-04 -5.8352103636112769E-02 6.2182718007987893E-03 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-1.9185662860267086E-02 -isc_orbital_p Cu 1 C 84 7.5724019401099671E-02 -2.8790989776578350E-03 7.9496467399581498E-03 -6.5509028746553724E-03 6.1843801598113993E-02 1.2049522792930327E-03 2.5046691154339034E-02 2.3162103017612262E-03 2.2826960699380318E-02 -isc_orbital_d Cu 1 C 84 -5.4292596245495331E-02 2.2234796451003777E-04 -1.5113724668167896E-04 2.0231824865003711E-04 -4.7631431198499274E-02 5.7936527064684498E-04 -8.7064473742709658E-03 -3.3691942359177986E-03 -1.0902929089761841E-02 -isc_orbital_p Cu 1 C 85 5.1173573411631028E-02 -7.5150168730792489E-04 -1.4141506926457858E-02 -7.5133338452340413E-03 7.0819198177711304E-02 1.4012222200548853E-03 -5.3136585940640538E-03 3.8311545293608531E-03 3.0672776934100913E-02 -isc_orbital_d Cu 1 C 85 -4.1422162827729397E-02 2.4453058634568786E-05 8.8368833675627426E-03 2.0924465659013032E-03 -4.9126894474627501E-02 -1.5573580655016275E-05 6.7760428239366701E-03 -1.9123706764060005E-03 -1.8987936852351655E-02 -isc_orbital_p Cu 1 C 86 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-9.4824350421272366E-03 -2.5999387800022941E-03 -5.3406610247517618E-02 -3.4060800084869981E-02 3.2120430884136811E-02 -6.0395039112633248E-02 -1.5450283020708694E-02 -isc_orbital_d Cu 1 C 88 -5.8954621058524205E-02 7.5503948135221023E-03 1.2037505874729995E-02 -1.6626048369006144E-04 1.9142852235010697E-02 2.8825327399296653E-02 -4.1225839258774866E-03 2.4210364516294970E-02 3.7333133198535458E-03 -isc_orbital_p Cu 1 C 89 5.2872002648255319E-02 5.5929463505830172E-03 3.4374201986991915E-04 2.0719093080795326E-02 -1.2301523260534231E-01 -5.5538071288345640E-02 5.2578791496332752E-02 -9.2582254251426077E-02 1.1052013256257364E-02 -isc_orbital_d Cu 1 C 89 -4.8819251665641605E-02 2.3072597788662296E-03 1.9015301879379167E-04 -7.9360829958461353E-03 7.5795698860022576E-02 3.9886562758953296E-02 -1.3040294491243916E-02 2.3850038712424096E-02 -2.1634659444453729E-03 -isc_orbital_p Cu 1 C 90 1.4808063154497064E-02 4.3175631896195700E-02 5.0277915256466056E-02 7.1570027367864178E-02 -1.3615593591088454E-01 -1.0209914721266641E-01 1.1123646061593138E-01 -1.6473217478693730E-01 -3.4017808242204690E-02 -isc_orbital_d Cu 1 C 90 -2.2205736583221021E-03 -1.8496176741835322E-02 -2.4632719377779076E-02 -2.4034551936071097E-02 9.6227102650108573E-02 5.4277285028044985E-02 -3.4452764941637397E-02 5.1161779487600818E-02 4.4824840526152758E-02 -isc_orbital_p Cu 1 C 91 8.0755401029797193E-04 3.4478929627482648E-02 4.6188132330429642E-02 3.8576312576400304E-02 -3.7305273644468194E-02 -9.3575205587456106E-02 1.3636955413993448E-01 -1.2744351849756166E-01 -1.3090349466881734E-01 -isc_orbital_d Cu 1 C 91 4.3127579689620360E-03 -1.5390272136639868E-02 -3.4313623724073969E-02 -1.1321416256218348E-02 3.0297528155588536E-02 2.9542005760523210E-02 -4.3786603844868217E-02 4.9613109024660935E-02 9.4809222074083557E-02 -isc_orbital_p Cu 1 C 92 4.3132313167025496E-02 -1.0142892234315441E-02 -3.7904864495980205E-02 -2.7248202390321775E-03 6.4168141575378715E-02 -1.9045467235932561E-03 -3.3834664344386291E-02 -1.5128130464963916E-02 -2.7547918496054220E-02 -isc_orbital_d Cu 1 C 92 -3.5627386534437255E-02 3.0748053525120611E-03 3.1680947427331130E-02 -3.5847688842238469E-04 -4.6542051438503582E-02 -1.5174456023339061E-03 2.9473917612388718E-02 5.9059018608009824E-03 1.5206569542918654E-02 -isc_orbital_p Cu 1 C 93 5.2667360621035948E-02 -1.4156366761472670E-02 -3.0217780029498192E-02 -1.2512522380896687E-02 3.7897800776940813E-02 -1.2786950424503857E-02 -2.4590291921607922E-02 -1.5709154434235595E-02 4.6019724904923665E-03 -isc_orbital_d Cu 1 C 93 -4.9456058063600948E-02 3.6313487752884285E-03 2.7710970009872441E-02 7.1148915354733288E-03 -3.1709523383282069E-02 1.2879379322119727E-02 2.4191710710357459E-02 5.5418462077418988E-03 -1.1224330589859813E-02 -isc_orbital_p Cu 1 C 94 5.2360479833132523E-02 -1.6569816627849388E-02 -3.8232741017053720E-02 -8.8080371677100918E-03 5.4494811359104091E-02 -8.2941354146610653E-03 -4.6710709331067989E-02 -1.6290435795282027E-02 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-2.8392987814898064E-02 7.3078982900874369E-03 4.2246893018227705E-02 -4.1222341425027220E-05 -5.8262309947893220E-02 -2.0261612961500848E-03 3.2995415011639335E-02 4.1463606092428185E-03 -6.5186265273360572E-03 -isc_orbital_p Cu 1 C 97 1.9576167666035347E-02 -2.8188098502292102E-03 8.4412694585281767E-03 1.4488540802446515E-03 7.4965148230052236E-02 4.5057899197543271E-04 1.1082886721538565E-02 9.3985907024758805E-04 2.9272316654752068E-02 -isc_orbital_d Cu 1 C 97 -1.4485684082202948E-02 -6.4588906984725414E-04 -7.0821253644968059E-03 8.5346054023812030E-04 -5.2473591527829544E-02 -3.8138809419180033E-04 -1.0474575807862723E-02 -1.8735242254543631E-04 -1.7859846163485908E-02 -isc_orbital_p Cu 1 C 98 3.2555022117166640E-02 -7.0930044720360803E-03 2.6914967305913275E-02 -2.5423734666185777E-03 6.2766218720100520E-02 7.2579771352549814E-03 2.8526540913928377E-02 -1.9203113982168608E-02 4.3178165424023543E-02 -isc_orbital_d Cu 1 C 98 -2.4250170821536063E-02 3.3712414312774492E-03 -1.9981262171783958E-02 1.0321742062668613E-03 -5.0271028499748148E-02 9.3447907645291236E-04 -2.4654532665686589E-02 -2.3730590395904688E-03 -1.1673539742479849E-02 -isc_orbital_p Cu 1 C 99 1.1227254604229803E-01 -1.0870841194488010E-03 2.2353036372504811E-02 -1.9471893168929210E-04 1.3075153097880732E-01 7.2399283602282826E-03 9.2804577627169538E-02 -2.7008033007183355E-03 -9.6269436487721495E-03 -isc_orbital_d Cu 1 C 99 -6.1837037074470982E-02 -1.0706106774841762E-04 -2.0257111803421147E-02 -3.9914165728141019E-03 -7.4989081415387154E-02 7.6353874644928084E-03 -4.3170418985906220E-02 -2.7976513849605001E-03 1.2536792929886523E-02 -isc_orbital_p Cu 1 C 100 6.0127057803185294E-02 7.2906031830103184E-03 2.3759660737299491E-02 -1.7914277009487855E-03 6.4126447559543012E-02 3.2528477505637844E-03 7.3513904185753043E-02 4.0545597305744864E-03 -3.2766560212830788E-02 -isc_orbital_d Cu 1 C 100 -4.6820886435507900E-02 1.7247906303935619E-05 -1.1300301333360857E-02 -1.7826385773775742E-03 -4.8146141809446798E-02 -7.6253049407490776E-08 -3.1700532679633450E-02 -7.7394222847683271E-03 2.8800756330147479E-02 -isc_orbital_p Cu 1 C 101 1.1306022651821426E-01 -8.5796939341802405E-04 3.7610182894833276E-02 -3.8357026141940141E-03 1.3613002565037499E-01 6.4785536760365425E-03 1.0806163959350215E-01 8.6138089064735396E-04 -1.4506736869230397E-02 -isc_orbital_d Cu 1 C 101 -5.9291612833816905E-02 2.3979034813219292E-04 -2.6726483343925269E-02 -3.8596816052245938E-03 -7.2191655500162460E-02 6.4682754911891596E-03 -5.3794032520259820E-02 -2.3552322521412272E-03 1.2354901778715430E-02 -isc_orbital_p Cu 1 C 102 5.2133473544636010E-02 -7.4194288114564988E-03 3.7846100266913041E-02 -8.5437639160840465E-03 7.6366151776594712E-02 1.9534983609592613E-03 8.2881904305747545E-02 1.1549502566810144E-03 -6.8926626467442006E-03 -isc_orbital_d Cu 1 C 102 -3.7522323814302372E-02 2.1609072725088116E-03 -3.7173972214188895E-02 -1.3223480158822811E-03 -5.5170955989226660E-02 1.2326625257174882E-03 -4.5993807878820965E-02 -3.5661592089008772E-03 7.2512120638593752E-03 -isc_orbital_p Cu 1 C 103 3.1177115358612617E-02 -6.8350702034067493E-03 4.1158324808055174E-02 -8.2247556004000338E-03 6.0960314042230956E-02 9.2322189868345676E-03 8.9414566931475828E-02 6.2360432079245709E-03 -3.8128343910300332E-03 -isc_orbital_d Cu 1 C 103 -2.6615822948031175E-02 5.6218042309096987E-03 -3.9210496106550731E-02 4.4777876545485382E-03 -3.7293117358351939E-02 -8.1708279781429471E-03 -4.3521379137855337E-02 -7.5635274540891704E-03 1.0167676733661337E-02 -isc_orbital_p Cu 1 C 104 3.6874165484848904E-02 -8.1801480848352052E-04 3.0936271449062518E-02 -1.3298073339290707E-02 4.6752810216607439E-02 1.5558622761630380E-02 9.1070308027429311E-02 9.8105304279090654E-03 -3.1164695839557825E-02 -isc_orbital_d Cu 1 C 104 -3.2408862410152645E-02 3.7348906539858453E-03 -2.5098459245644737E-02 4.2705041286663662E-03 -2.6795850986541234E-02 -1.1802484855601545E-02 -3.8424023701791599E-02 -1.2162354973906562E-02 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3.5363591537142747E-02 -3.3719459650360982E-03 5.5362790017527246E-02 5.9808389279220981E-03 4.3345132709733204E-02 8.7880887002433558E-03 2.1289471609145742E-02 -isc_orbital_d Cu 1 C 109 -4.1498415854529562E-02 2.5658369698428113E-03 -2.2134400985904364E-02 6.8934991265186124E-03 -4.2018419122645083E-02 -4.8609814256471316E-03 -3.1723648708281878E-02 -4.6526156569693163E-03 -1.6956274126559506E-02 -isc_orbital_p Cu 1 C 110 2.8134953176275446E-03 1.0439225879077779E-03 -8.1250300804798278E-03 1.4608417005014785E-03 8.5517439918391794E-02 2.7118643876043670E-03 -1.8177540079556610E-02 1.7165511228795494E-03 5.2671763126758607E-02 -isc_orbital_d Cu 1 C 110 4.1428952706599662E-04 -1.0442447882498820E-03 1.2945634903020482E-03 3.0578188513100185E-03 -5.4706934001233956E-02 -1.3290848889854301E-03 8.6748972673205277E-03 -1.9380499447941391E-04 -3.3253312655294423E-02 -isc_orbital_p Cu 1 C 111 2.1125921519383199E-02 -3.1942556517081584E-03 1.9793082835210942E-02 6.7216833186427216E-03 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-1.1628056258312463E-02 -2.1289230579489993E-04 7.5124637217976437E-02 -isc_orbital_d Cu 1 C 113 1.0972326562546958E-02 -6.8886220234736840E-04 -3.1624295454982993E-03 -5.1694236997999266E-03 -4.7320246022804685E-02 2.9657046946080898E-03 1.0026838680636243E-02 1.7758008458247224E-03 -4.7423377320645367E-02 -isc_orbital_p Cu 1 C 114 -1.4382518458192415E-02 1.6891314785732517E-03 -1.1190715494241534E-02 5.2185553330799433E-04 8.2756802179196357E-02 1.6303272337725989E-03 -2.3456884737350896E-02 2.2756846318674000E-03 7.3914249388419229E-02 -isc_orbital_d Cu 1 C 114 1.4516518356232553E-02 -2.1694665393945188E-04 3.3739723560200180E-03 9.3075677446882612E-04 -5.6161174839639970E-02 4.2874539779907451E-04 1.8589243038160098E-02 1.2652748148154834E-03 -4.8057940254608411E-02 -isc_orbital_p Cu 1 C 115 3.5613658038559058E-02 -1.2513644742434110E-02 1.9469114249128634E-02 2.0489996895342397E-03 1.7978482399851784E-02 9.1167035117172730E-03 -3.6171319282516535E-03 -3.2680586339954580E-03 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-1.2292853811495025E-03 -4.2244851433660073E-04 -8.0243325930551210E-02 1.2735783953859170E-03 3.0196246208567649E-02 1.5472688355497412E-03 -8.9328216697153920E-02 -isc_orbital_p Cu 1 C 120 -6.4421276148832571E-02 -1.2165066696358289E-02 1.4770033406735052E-02 1.6251785433623947E-02 6.6458634143870890E-02 -9.8207178302865770E-04 -1.3539710479416831E-02 -6.7101246450088185E-03 7.6323026097542560E-02 -isc_orbital_d Cu 1 C 120 4.7401528277140142E-02 3.1566546678926275E-04 -5.0690263204756477E-03 -4.7612335446079552E-03 -4.6589525482144858E-02 1.5918153664198516E-03 1.1505785188263869E-02 1.9187771853946276E-03 -5.6506619677362119E-02 -isc_orbital_p Cu 1 C 121 -5.8253261863214570E-02 2.0168351828987728E-03 -3.0630844398086185E-03 1.9689161145405440E-03 8.9277969707221849E-02 -7.8342887973837372E-03 1.8845693751648788E-03 -1.2925419644538801E-02 1.0323837924708144E-01 -isc_orbital_d Cu 1 C 121 4.0474051661340472E-02 -1.2139430165783159E-03 -3.1829185964967759E-03 1.2012634112467629E-03 -5.1082826861458951E-02 1.8142138010767131E-03 6.7913756954257167E-03 2.4935578043062440E-03 -5.8155708804718820E-02 -isc_orbital_p Cu 1 C 122 -5.4291280586784264E-02 7.8015061577943069E-03 -7.8889401098054500E-03 1.6472378128531799E-02 8.5111796892861108E-02 -1.8276267298877025E-03 -1.0696521881271757E-02 -1.1059212411167517E-02 1.0806236762245962E-01 -isc_orbital_d Cu 1 C 122 3.8335443381004294E-02 -4.6106037562290616E-03 -7.9686125789748597E-04 -6.3956993795442913E-03 -5.1441579141868990E-02 1.4125034813764347E-03 1.3992442091289413E-02 2.3920396584202986E-03 -6.3377335036949839E-02 -isc_orbital_p Cu 1 C 123 -3.9883995362215346E-02 -4.7525453560953420E-03 2.1434043128400276E-03 3.8708378445044870E-03 9.8101168518602039E-02 7.0667670936698035E-03 -2.8738904740036261E-02 -3.7319265831797584E-03 1.1943543258259626E-01 -isc_orbital_d Cu 1 C 123 3.0536232182043148E-02 2.3462872939594440E-04 -2.3501467326259061E-03 2.3765751917701004E-03 -6.8416861556058930E-02 -4.0218543181934336E-04 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-4.7306139804944899E-02 -isc_orbital_p Cu 1 C 126 -1.0392866088958622E-02 -3.7757366833273418E-03 9.2775032115377364E-03 3.8391850550702016E-04 7.2615095652603601E-02 -1.2545783720255543E-04 1.0832937613995551E-02 7.4438098481508419E-04 5.6373650601653384E-02 -isc_orbital_d Cu 1 C 126 5.7068087222849236E-03 1.5575490224590330E-03 -6.5385521577181237E-03 -4.7850419124921368E-03 -5.2254344023886415E-02 2.3412297340984771E-03 -1.1810936184361862E-03 -1.3295468323755231E-03 -3.7826611686547051E-02 -isc_orbital_p Cu 1 C 127 1.4563978849049754E-02 -2.0612320066637560E-03 1.6372328207326578E-02 1.7457040307378715E-03 7.4054811848767263E-02 -4.1997416137772665E-04 2.8435678910994897E-02 4.7947892403508103E-03 3.3910113627238572E-02 -isc_orbital_d Cu 1 C 127 -1.3274809873312551E-02 1.9722931288704585E-03 -1.1687632480376964E-02 -4.4054553963041648E-03 -5.1267222085842647E-02 2.8381543323915239E-03 -1.7913501492760761E-02 -2.1001987061012952E-03 -1.9669920628258095E-02 -isc_orbital_p Cu 1 C 128 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-1.4682358833047449E-03 1.7573076314679682E-02 2.6337811682424573E-03 1.8590225595212638E-02 -2.7896575705316812E-02 1.1382319092459164E-02 6.2801021064615159E-02 -isc_orbital_d Cu 1 C 130 1.2367637643516775E-02 -1.6535460568104121E-02 1.7180246968117770E-02 -2.2983290002442452E-02 -2.1655860534624580E-02 -8.1318621378351028E-03 2.2383255346774190E-02 -1.5131446857026933E-03 -5.8589923997100085E-02 -isc_orbital_p Cu 1 C 131 -7.6033148676773479E-02 -2.2991246317037271E-03 -1.1830638557988113E-02 8.7778231706462460E-03 2.5620335287387701E-02 6.1099000376446631E-03 -4.4909971571402141E-02 5.6845893105994805E-03 3.0405907042905831E-02 -isc_orbital_d Cu 1 C 131 4.7951269065874824E-02 -1.0613347284593110E-02 2.7432807218802788E-02 -7.3972869596052385E-04 -3.8566214647505141E-02 1.8999660900225394E-03 3.3757782337983856E-02 -1.5582318164489872E-03 -3.7275941641161922E-02 -isc_orbital_p Cu 1 C 132 -9.4449055455586337E-02 2.8218218937983664E-03 -2.9934169981344579E-02 8.1185368277040815E-03 -1.6564755901781428E-02 1.4987115771455735E-02 -7.7042668690537039E-02 2.2912760657405690E-02 -3.1820095099792021E-02 -isc_orbital_d Cu 1 C 132 5.4623666575501349E-02 -1.5918695234440526E-02 4.2876977417006842E-02 -6.6486618874576518E-03 -6.8444099459122444E-03 -4.0994115771617821E-04 5.4055893476536512E-02 -7.3666873848179833E-03 6.8437926735389759E-03 -isc_orbital_p Cu 1 C 133 -6.3814423094216810E-02 2.3856526029912183E-02 -2.8647147577165317E-02 2.4825326186330543E-02 -5.4271337465778821E-02 3.7762988557704789E-02 -6.4825336237598299E-02 3.4831221029563895E-02 -3.0341371804086071E-02 -isc_orbital_d Cu 1 C 133 2.6086068613954756E-02 -2.2777006515600134E-02 3.8667492248850709E-02 -3.0921907718015458E-02 2.1886173990794677E-02 -2.0283196631397455E-02 4.8837121317327141E-02 -1.7668099700564238E-02 7.5991109574886310E-03 -isc_orbital_p Cu 1 C 134 -2.6491797177461592E-02 1.9191225653160580E-02 -9.9209422055285771E-03 2.6452355558335340E-02 -4.0825307007353241E-02 3.0912003536207346E-02 -3.5771776365370322E-02 1.5989326166961894E-02 2.8456828183630992E-02 -isc_orbital_d Cu 1 C 134 2.9850576421418572E-03 -1.7952039172782295E-02 2.5039430310367598E-02 -3.1960265590154385E-02 1.1483609252271905E-02 -1.7163338578595665E-02 3.2020918741280706E-02 -8.3290000533718135E-03 -3.5380366581301392E-02 -isc_orbital_p Cu 1 C 135 2.7069162397720746E-02 9.4516855189595676E-03 -2.1472528768337627E-02 4.4647846501023186E-03 7.5162810637789387E-02 9.5686208974158533E-03 -3.8041973157149633E-02 5.7283881373510369E-03 1.4727679852792361E-01 -isc_orbital_d Cu 1 C 135 -1.3505233043188366E-02 -6.2860534560914699E-03 9.1266357304155745E-03 -4.4883745068174941E-03 -4.7425048076424010E-02 -2.6149980006955125E-03 2.3982506889674411E-02 2.0406724924864469E-03 -9.1716106145500645E-02 -isc_orbital_p Cu 1 C 136 -2.8586367441436288E-02 -1.9560703540470414E-02 -3.6966314995277444E-02 -4.3505275173747845E-02 6.3007954994401899E-02 -9.5468633784129460E-03 -3.9686866620968569E-02 -1.5335850529791389E-02 1.2211574557152099E-01 -isc_orbital_d Cu 1 C 136 1.8938899999392699E-02 1.8056752431033749E-02 1.5474835228328035E-02 2.3497032512723295E-02 -2.3656160561349334E-02 5.6794169622578130E-03 2.0627958676011037E-02 3.1790165369811199E-03 -6.9782684523247734E-02 -isc_orbital_p Cu 1 C 137 7.1186510458839392E-02 1.5215247670867127E-02 -9.3750706015617788E-03 2.0368450346524105E-03 3.2993012218608522E-02 8.7721752288742860E-03 4.6215946144804090E-03 -2.3609110952374314E-02 2.2646067991667923E-01 -isc_orbital_d Cu 1 C 137 -2.0115820965131311E-02 -3.1916861023279035E-03 -3.4217878120718520E-03 -4.4071531732458296E-03 -1.3274916242187983E-02 -8.8747447766650094E-04 2.0964675531260986E-03 -5.6654791802161287E-03 -9.9965673203142966E-02 -isc_orbital_p Cu 1 C 138 2.2190197125879752E-03 1.7690236996595551E-02 9.1606535105653968E-03 1.2215621368978654E-02 4.9150533709296264E-02 5.6486246583885109E-03 2.3745755384758725E-02 -8.9272766824601037E-03 1.2307637196347287E-01 -isc_orbital_d Cu 1 C 138 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-1.0713991317030422E-02 -1.9561886045289020E-02 4.7372689133265145E-02 5.8104528851826904E-04 -2.2146408378699918E-02 5.3720573740812334E-03 -5.7489039839353523E-02 -isc_orbital_p Cu 1 C 141 -7.6046839551778857E-03 3.9815796605178810E-02 1.1414963988293999E-02 4.4356363392559606E-02 4.1111103260292403E-03 -3.2458169253980844E-03 7.3498732595019170E-02 -4.6696191931702900E-02 1.0506272764844414E-01 -isc_orbital_d Cu 1 C 141 5.8350395183030257E-03 -1.8129577442402234E-02 -1.9469796148158486E-02 -1.3341017305166961E-02 1.1474663798510854E-02 3.9821156297833804E-03 -3.6468866280064946E-02 1.7695443105301918E-02 -3.4838835973705053E-02 -isc_orbital_p Cu 1 C 142 -1.4443716099216068E-02 3.1720766026861143E-02 1.2469223759972217E-02 2.3716511961812077E-02 4.3814172253020610E-02 1.1634882515904289E-03 4.5824503612186193E-02 -2.3235979083865980E-02 1.0301005105433260E-01 -isc_orbital_d Cu 1 C 142 7.7863424359556873E-03 -1.8415555018528838E-02 -1.7898962306392364E-02 -5.4785616197491858E-03 -2.2563729020996463E-02 1.2638677793158117E-03 -2.4470997500172821E-02 9.8087191702338622E-03 -5.1808500748021111E-02 -isc_orbital_p Cu 1 C 143 -7.9143526601260047E-02 -2.4352006643364843E-02 -3.8952449355914610E-02 -5.2748753329178853E-02 8.4579396370013743E-02 -4.3581023772763508E-03 -2.5859783814907146E-02 -6.1395874229262029E-03 1.4737125386398245E-01 -isc_orbital_d Cu 1 C 143 5.5482513234417427E-02 2.1640903352815936E-02 1.1687052886763399E-02 2.3012000994897308E-02 -2.6587976894226602E-02 3.6810124108852104E-03 6.3156078104665758E-03 -9.8226433219581019E-04 -6.1669972292270829E-02 -isc_orbital_p Cu 1 C 144 5.0498818606412726E-04 -1.8571090490142342E-02 -5.4783858453877295E-02 -4.9864274348940564E-02 5.6107389064304215E-02 -2.3195128347813957E-02 -7.2160800326569491E-02 -2.0509561636796750E-02 9.9574448367638541E-02 -isc_orbital_d Cu 1 C 144 -9.6325240664637982E-04 1.5224658048629521E-02 2.6015957378848747E-02 2.6369707842555361E-02 -1.4003816152422932E-02 1.3090681961907434E-02 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1.0092877445795915E-03 3.1131457408550070E-02 -3.2484843224810198E-02 1.3779764367791868E-02 6.9740815914241888E-02 1.6433644049187273E-02 -4.2702715003925439E-02 1.0908354712485090E-02 1.2603538488806620E-01 -isc_orbital_d Cu 1 C 149 2.1660777636240401E-03 -1.3466193998451458E-02 1.4333429358024971E-02 -8.1340868389828905E-03 -3.4714337428088528E-02 -4.3534044312563518E-03 2.5271322198646268E-02 -3.2507352244247451E-03 -6.7226542289977417E-02 -isc_orbital_p Cu 1 C 150 3.9278853196137564E-03 2.9635336820696263E-02 -4.1602018939309496E-02 1.3192786691238060E-02 1.0013637850111685E-01 1.7532106798086686E-02 -6.2019553458345388E-02 1.8893718621777703E-02 1.0958224301917195E-01 -isc_orbital_d Cu 1 C 150 -9.0195274747537459E-04 -1.3143884930682376E-02 1.8985214314517156E-02 -4.0523721202083167E-03 -5.6358429881551951E-02 -2.7080075276786570E-03 3.9462248593722903E-02 -9.5752017161283582E-03 -5.8107826757931261E-02 -isc_orbital_p Cu 1 C 151 2.1813335633655156E-02 9.4434717899298890E-03 -1.7545353477666552E-02 3.5794690312709234E-03 8.4724234015606095E-02 9.8570157244035391E-03 -2.9626973638602595E-02 1.2794966897111799E-02 7.4305051703517810E-02 -isc_orbital_d Cu 1 C 151 -1.4143705540338430E-02 -5.1438342739392635E-03 9.3562138412563011E-03 -2.2560528030611910E-03 -5.4281817913256619E-02 -1.6151578458722287E-03 1.9031494397444410E-02 -5.5649540258774317E-03 -4.5707546272393068E-02 -isc_orbital_p Cu 1 C 152 2.8162840983735990E-02 -4.1077049194710575E-04 -3.3000429205494158E-03 -2.8441911385414364E-03 6.9240897713868668E-02 6.9425246339474321E-03 -1.0760637549501384E-02 4.7571846298105121E-03 7.4140060738621699E-02 -isc_orbital_d Cu 1 C 152 -1.7942934807432559E-02 -2.1420328362744463E-03 2.7837716572771025E-03 1.4193257649383248E-03 -4.5862803509511205E-02 -2.0989959036515418E-03 7.7673905846478621E-03 -2.2602193641011511E-03 -4.7436418929847853E-02 -isc_orbital_p Cu 1 O 1 6.0445095363399282E-01 -1.6414056531532992E+00 -1.5885245182452941E+00 4.7835014797165734E+00 1.8700288946280008E+01 4.9266022171042056E+00 -5.7918219466679055E-01 1.2180863213200720E+01 2.8544979772211629E+00 -isc_orbital_d Cu 1 O 1 4.5128470603006482E-01 -1.5746066430104486E-01 4.7721862158854972E-01 -9.0559729218820828E-02 -1.2131410694408264E-01 -9.4820456480558285E-02 5.2144203868990402E-01 -1.5914068459423364E-01 2.6212874397245239E-01 -isc_orbital_p Cu 1 O 2 9.3097979560714683E-01 2.4678379669940704E+00 3.6214401844916395E+00 3.7136044899097289E+00 3.4811822802647039E+00 -7.3898755737097801E+00 2.1005139445670107E+00 5.6010753023931432E+00 4.8083922147785509E+00 -isc_orbital_d Cu 1 O 2 8.2270211157075709E-02 -2.7466739796581285E-01 -2.6221093838771498E-02 -3.6116313469334455E-01 4.7786800087608289E-01 -1.1415082493682798E-03 -8.8104689764467295E-02 8.7628948566802964E-02 -1.0756287817698520E-01 -isc_orbital_p Cu 1 O 3 7.6438533828355235E-02 -1.0322789060738391E-02 5.2792084238066771E-02 1.4070537412327878E-02 2.7264021122505991E-02 -7.6467309193428493E-03 4.0167553557532376E-02 -9.7875218480624228E-03 -1.0189714140142633E-02 -isc_orbital_d Cu 1 O 3 -5.0622061556342003E-02 -3.2216500351095259E-03 -2.6221899925755222E-02 -5.5649372033893989E-03 -1.4147792852590747E-02 1.0484623481318990E-02 -2.6817443673758264E-02 -1.0959385892075108E-03 -1.2664980374221100E-02 -isc_orbital_p Cu 1 O 4 7.4178573709454604E-02 -4.8773165861076421E-03 3.0426099315454175E-02 1.9198136047408011E-03 5.0923367759373832E-02 -3.8971144603332522E-02 4.4545704435322339E-02 -1.9169047434328612E-03 -3.8416171608241755E-02 -isc_orbital_d Cu 1 O 4 -5.4883994339865613E-02 -9.2556076252880721E-04 -1.8353285622883783E-02 -6.6739228367390408E-04 -4.6748774328193916E-02 1.2237825844600798E-04 -3.4917751320070557E-02 9.4926720149490842E-03 7.7419480104291526E-03 -isc_orbital_p Cu 1 O 5 3.3085437137048403E-02 2.5798929709289851E-02 -4.6054414497202947E-02 1.2650804120329283E-02 1.4220047555276971E-01 1.0954811100733732E-02 -3.8614654000991101E-02 -4.8087033940797969E-02 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4.4486690976306878E-02 -5.4154978225171534E-02 -3.6333342801206460E-02 -9.4441882928370923E-03 1.9578948422253394E-02 -1.3009454725404889E-03 -8.5002432951853765E-02 -isc_orbital_p Cu 1 F 2 2.8894289192243500E-01 1.9066925856879455E+00 -1.8527327489845494E-01 -5.4255537375214571E+00 -5.4760287701472663E+00 2.2529433117849536E+00 -1.9791743543761875E+00 -2.3434424538294962E-01 7.0137067468741909E-01 -isc_orbital_d Cu 1 F 2 -2.5941364722392026E-02 -6.7038875875993512E-02 3.7221092173906033E-02 -1.0733897138068194E-01 6.3069577879434610E-02 -4.8286724649831143E-02 5.0446574016222635E-02 -3.8951465382218060E-02 -8.6185981585650176E-02 -isc_orbital_p Cu 1 F 3 6.0652527999751522E-02 2.6530091324033167E-02 5.7786823683441513E-02 -2.5453980169032053E-03 9.4586565910775425E-02 -9.1573866798197821E-03 7.1746390460597817E-02 5.0427597182837154E-03 2.6607168160415615E-02 -isc_orbital_d Cu 1 F 3 -4.1859688720948432E-02 -6.4915444578774470E-03 -3.2457811689863968E-02 -5.4252672953076057E-03 -4.5812381830759530E-02 4.7745336109048997E-03 -3.5314530887256876E-02 2.2186501623716612E-03 -1.4472164987553519E-02 -isc_orbital_p Cu 1 F 4 1.8007166776705084E-02 1.8846977734651309E-02 5.5378930406375565E-02 -2.0017936288977199E-03 6.9313150157789397E-02 8.6938459360342657E-04 5.3077892851108206E-02 2.1245525193079366E-02 -2.5951803154232449E-02 -isc_orbital_d Cu 1 F 4 -2.0397633842546725E-02 -4.6822893148065889E-03 -3.4185963899028761E-02 -1.1000926768785998E-03 -3.2870353251568327E-02 -9.8049892319761905E-04 -4.0156468925307581E-02 3.5180111064791182E-03 1.2424090065054632E-02 -isc_orbital_p Cu 1 F 5 1.5236919240931643E-01 6.0967891684223785E-02 -4.7815631121294465E-02 2.3235113793120064E-02 9.5789554610193284E-02 1.1109093032192039E-02 -7.8045137399988945E-02 4.8995564212049564E-02 -5.2100970305065587E-02 -isc_orbital_d Cu 1 F 5 -3.7436625145351898E-02 -1.1668749804158053E-04 3.0524995004537113E-02 -3.2766077585529535E-03 -5.2541999945316512E-02 -4.6060807840367845E-03 3.7969482379840075E-02 -4.4693447463794788E-04 2.4864008161922309E-02 -isc_orbital_p Cu 1 F 6 3.9631114412343578E-02 7.2918723878455272E-02 -7.7796269516111322E-02 -4.2379591139517364E-03 1.1993652162051686E-01 -2.7714540522579077E-02 -1.1518969676793611E-02 9.9809588387995335E-02 -2.8547623771373862E-02 -isc_orbital_d Cu 1 F 6 -2.9366294604666072E-02 5.2465561943532291E-03 3.9541388426066214E-02 7.9612167477064646E-03 -5.0698144047228944E-02 1.3724576697176966E-02 3.7902637573679988E-02 4.6246808285529736E-03 -2.4803164699483344E-03 -isc_orbital_p Cu 1 F 7 1.4857188918538902E-01 -2.0180534120570106E-02 7.7800451366858120E-02 -5.0433818247063472E-02 -9.3656910874736460E-02 1.5134074902922592E-02 -2.2224679217850332E-02 6.8129000300837291E-03 2.1952558588533727E-01 -isc_orbital_d Cu 1 F 7 -4.3787165663281162E-02 8.8348068969837500E-03 -7.8096404556980657E-03 1.8134298486491132E-02 3.7143447487260985E-02 -4.2482057437201936E-03 -3.6677921859363838E-04 2.3836837265583510E-03 -9.5483580010716135E-02 -isc_orbital_p Cu 1 F 8 -2.8759102604678729E-02 -2.2812602892231922E-02 4.4334075802948340E-02 -2.9199817750814788E-02 1.0797660698772731E-02 2.8383902483368317E-02 -2.8015488511032801E-02 1.0878947089825963E-02 8.3379531552002159E-02 -isc_orbital_d Cu 1 F 8 2.4896574529697256E-02 2.4302761008630356E-02 -1.6501507278012764E-02 1.2710458324405776E-02 -1.3680741835418531E-02 -4.0534684376939906E-03 -1.2661284511642286E-02 -5.8365701674504052E-03 -5.2340271441984366E-02 -isc_orbital_p Cu 1 P 1 1.3716730411080764E+00 4.7585902443295014E-01 1.3575232225087092E-01 -3.4311085502362482E-01 5.0581829984866529E+00 3.0736874724630439E+00 7.1646695288706458E-02 1.7121079256405793E+00 5.0018152992034253E+00 -isc_orbital_d Cu 1 P 1 4.3876137069581744E-01 2.2679268769562963E-01 -2.0264642718571302E-01 2.1771400032056737E-01 9.6521218682779353E-02 -8.1286831327230219E-02 -1.9250159987557652E-01 -8.0517581507270272E-02 4.6635436740381050E-02 -isc_orbital_p Cu 1 P 2 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1.9733048279696679E-02 6.1541080013074890E-03 8.4294111187167051E-02 5.3391667213869166E-03 3.5124948056061867E-02 1.2273562656404826E-02 7.8004730023968315E-03 -isc_orbital_d Cu 1 P 4 -5.4378009045149917E-02 -8.6244853105523259E-04 -1.5405087306707326E-02 -1.0562570397853153E-03 -5.2036498682553584E-02 1.1006655683345791E-03 -2.4610125514220812E-02 -1.5471044080474583E-03 -1.2765647463021555E-02 -isc_orbital_p Cu 1 P 5 3.9202541512969293E-02 -6.4377871756757356E-03 7.6370788297964801E-03 5.9748426545127645E-03 6.6633138154424995E-02 6.2656087996533797E-05 2.6876757226428849E-02 1.5368101845249829E-02 8.1356585804483964E-04 -isc_orbital_d Cu 1 P 5 -3.2043724040378176E-02 -1.3726037339819540E-05 -9.2046498467323289E-03 -5.2127083580032099E-04 -5.4918064408271128E-02 1.8460829631124678E-03 -1.7331048500234907E-02 -5.7777392367144734E-04 -2.9855333679007232E-03 -isc_orbital_p Cu 1 P 6 7.7550555824301343E-02 -5.9672000543739452E-03 -3.1945814404087086E-02 -1.4542117770685170E-02 6.0945521698919175E-02 -3.6676979581091576E-02 5.5722002292772138E-03 -3.2551137191264748E-02 -2.1365943107191053E-02 -isc_orbital_d Cu 1 P 6 -5.7477924329298657E-02 6.7631021701334215E-04 1.1737299831864693E-02 2.1409902633783878E-03 -4.6868407012526918E-02 5.5263715438178184E-03 5.0297575023478432E-03 1.2826771693542178E-02 9.6256432790529992E-03 -isc_orbital_p Cu 1 P 7 -5.6890424215542013E-04 -1.7776808436385527E-03 -1.3245095424277993E-02 -2.9037355911116600E-02 5.0161701351708450E-02 9.2589984808204295E-06 -2.6779915117902099E-02 -2.8844334616082677E-04 1.2132859777134153E-01 -isc_orbital_d Cu 1 P 7 3.4073295486166974E-03 4.0102034320430007E-03 4.0201135323818379E-03 5.3171125115829797E-03 -3.4885621980991884E-02 2.3755291072194291E-04 1.2424630252839183E-02 9.2392405292554265E-04 -8.2838029055095200E-02 -isc_orbital_p Cu 1 P 8 -4.4987427890473511E-02 -1.6572034547949440E-03 4.6293039407315686E-03 6.3208167163396802E-03 1.3765964024129285E-01 6.6119019186911291E-03 -6.9828614287453489E-02 -3.5089325918006138E-04 1.8436432724117902E-01 -isc_orbital_d Cu 1 P 8 2.5961850897187673E-02 -3.1036909587802090E-03 1.5227883287832725E-03 -1.9136258115077288E-03 -6.0003291433154402E-02 -8.6101445880461844E-04 1.7308163280421354E-02 -4.5682012038889344E-04 -7.4776709690634213E-02 -isc_orbital_p Cu 1 Cu 1 -2.7010061600835625E+03 6.7078914388264295E+01 -6.2773753988641218E+01 6.8855933191752214E+01 -2.8039935473511737E+03 -1.0439391416717635E+02 -6.2797355409159373E+01 -1.0233700639274520E+02 -2.9147875827636849E+03 -isc_orbital_d Cu 1 Cu 1 8.0276350685040256E+01 2.7974017266919604E-01 -1.5183812287351942E-01 2.7548266593480658E-01 7.9981821218692659E+01 -2.3952002695850114E-01 -5.2078616865565308E-02 -2.2494851790361325E-01 7.9868420350142060E+01 -isc_orbital_p Cu 1 Cu 2 7.3760849869629408E-01 3.0615417829130697E-02 -3.9524817495606651E-03 2.1859950206228343E-02 -4.1940666118197051E-02 -7.0199977224320934E-02 7.6936197354323860E-02 -8.8204851791020292E-02 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-4.1956057978164760E+20 -isc_spin Cu 1 C 129 -4.5300304657638441E+19 3.3932778887966110E+19 -5.1623570196275880E+19 3.6338849969651286E+19 -1.1596244052928625E+20 1.4376032030021439E+20 -2.9124974535865528E+19 -7.8731264258621407E+19 -2.4558260144690020E+20 -isc_spin Cu 1 C 130 3.4306414910880428E+19 2.6061322026475828E+20 1.1946789999753016E+20 6.2699894248744059E+19 -5.0016963043190492E+20 -2.4664326277311706E+20 -6.3728879766696313E+19 2.3012383891805467E+20 -4.4047455031191942E+20 -isc_spin Cu 1 C 131 6.4440863468330926E+18 9.2902301710521729E+19 -9.7069067965159473E+19 -4.2609070953033636E+18 -2.0509033902882410E+20 1.9176994390741831E+20 3.2702731250353955E+19 -1.9016273773921839E+20 -2.6531012527470461E+20 -isc_spin Cu 1 C 132 -2.8876099838840439E+19 7.6632061559082779E+19 -1.1054753591336418E+20 1.8984497298600161E+19 -1.4854239534935219E+20 2.0039757567624502E+20 5.7046446513434845E+19 -1.7296039085983456E+20 -2.4160835917209453E+20 -isc_spin Cu 1 C 133 -5.5019170264802968E+19 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-2.6979243339679157E+20 2.5986272361522368E+20 3.6522750682202263E+20 3.4324936416639169E+19 -6.9191638093358472E+20 -isc_spin Cu 1 C 138 -2.5152949855028655E+20 1.3550676475186980E+20 -8.7087090579995034E+19 2.5308730042156879E+20 -2.4760637460287822E+20 1.8920687378160570E+20 2.9735495089455124E+20 1.4537427250631216E+20 -5.6260857956397312E+20 -isc_spin Cu 1 C 139 -1.0228513164531786E+20 5.2675738027574185E+20 8.0610303489173144E+19 4.6892817750033760E+20 -1.0246522481440689E+21 -2.0503003227856208E+19 1.4519655682447081E+20 -1.7183887877571297E+19 -1.0697070171197701E+21 -isc_spin Cu 1 C 140 -1.5659683608371947E+20 6.2018099055549874E+20 3.8384707859017643E+20 5.4302659449451486E+20 -8.3590858805972500E+20 -5.2874358247688942E+20 -5.4893654406596985E+19 3.3314131274115292E+20 -7.6757073912859433E+20 -isc_spin Cu 1 C 141 -4.2151182509453410E+19 2.3193293587278332E+20 2.8837420498559078E+20 3.5874010099764639E+20 -4.7425760403281012E+20 -4.2385950755977953E+20 -1.5515705794111816E+20 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-4.7447491233761788E+20 4.3501040343804150E+18 5.8430494713765036E+20 5.6433799343763122E+20 1.1176612631283187E+21 1.5945691735710636E+20 1.3105752413512483E+20 -isc_spin Cu 1 C 151 -1.7458929085801991E+20 -1.9211092429835705E+20 -7.9562408486594478E+19 -3.6430961736570352E+19 5.0384413841538738E+20 6.8066476539788083E+18 2.8741405717205988E+20 3.0060770901006732E+20 3.4070393527112558E+20 -isc_spin Cu 1 C 152 -3.1713511962475685E+20 -9.9188597031246184E+19 2.0294152368721379E+20 3.0916932577794261E+20 3.1505274296613765E+20 -1.8349231981151981E+20 -7.6151498950298681E+19 4.2419078059433178E+20 3.2963904067996680E+19 -isc_spin Cu 1 O 1 8.7657515784218844E+20 5.4763853840636308E+21 2.9006959287659921E+19 4.3698197521858078E+21 -6.4802249891158478E+20 -1.2930213694704766E+21 5.1433238210630889E+21 -7.8068581699389730E+21 7.7972957200865800E+21 -isc_spin Cu 1 O 2 -3.9401816937753928E+22 3.4757314986904490E+22 5.0541412125174347E+22 3.3439790207696739E+22 1.3949299056000201E+22 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2.0654949295773343E+21 -isc_spin Cu 1 O 7 2.2282511706231116E+21 -1.2229882592161447E+21 -2.0990873260668391E+21 -2.6419353968023836E+21 8.0463515103062917E+21 -2.2637550398425515E+21 -1.6769388879681505E+21 -4.8192286580811812E+21 1.3353387153903168E+22 -isc_spin Cu 1 O 8 4.6117865835015795E+21 -5.0846331638003939E+22 -1.7518609962988992E+22 -5.0155165757963267E+22 1.9892742463566140E+21 4.7059620276414546E+22 -1.6591528861756396E+22 4.5608902235966249E+22 -4.6175428903951273E+22 -isc_spin Cu 1 F 1 7.4190763252786875E+22 -5.6311267688168022E+22 3.3331947815313085E+22 -4.0512840770990228E+22 6.5397146429543732E+22 -6.0792462448458371E+21 3.0133578246298366E+22 -4.9384532269534873E+22 2.0256733298231287E+23 -isc_spin Cu 1 F 2 1.1954331538019225E+23 -8.6116693406964502E+22 4.6851100345557152E+22 -6.5052504470025220E+22 2.6006366580648144E+22 2.7659179832010963E+22 4.7421985368909277E+22 -6.6735985836664904E+22 2.1749240228336648E+23 -isc_spin Cu 1 F 3 -5.6342791610824672E+22 4.2454318351779763E+22 -2.7371129084311134E+22 3.1085665253491265E+22 -5.3447088058344195E+22 8.1442656512931487E+21 -2.6081825394976243E+22 3.8509928211362401E+22 -1.6523644065816732E+23 -isc_spin Cu 1 F 4 -8.4911650877294527E+22 6.6978065692699646E+22 -4.3840431357268144E+22 5.8974546280052687E+22 -1.0453253532822835E+23 1.9877792075404127E+22 -3.3205472243427729E+22 5.9393606197632462E+22 -2.6640488582139857E+23 -isc_spin Cu 1 F 5 -7.4166427511601133E+22 5.6289230322161290E+22 -3.3317596921113961E+22 4.0498664910881607E+22 -6.5393969836305387E+22 6.0889465592283451E+21 -3.0123260559827162E+22 4.9376357331796679E+22 -2.0252652686051855E+23 -isc_spin Cu 1 F 6 -1.1951976129738118E+23 8.6102058122637161E+22 -4.6847330870375240E+22 6.5043801959388211E+22 -2.6013651378785005E+22 -2.7644870778038727E+22 -4.7410966608769209E+22 6.6715017972250057E+22 -2.1746363876034141E+23 -isc_spin Cu 1 F 7 5.6323308358373850E+22 -4.2440368940953918E+22 2.7362999568393969E+22 -3.1075867618034516E+22 5.3425178356562881E+22 -8.1409948307928478E+21 2.6073852485091115E+22 -3.8492065912602816E+22 1.6517504308099272E+23 -isc_spin Cu 1 F 8 8.4893136367921431E+22 -6.6962608074018787E+22 4.3828746231562965E+22 -5.8962697942438542E+22 1.0451290504281313E+23 -1.9875305156157601E+22 3.3200240481284836E+22 -5.9382346993044575E+22 2.6635142967998927E+23 -isc_spin Cu 1 P 1 -3.5736360894364411E+21 3.3393734224389564E+20 -4.7441830361450928E+21 -3.6205314809600829E+21 3.8317983004138720E+21 2.9182925261582264E+21 -1.0005514694249752E+20 3.0744579378777125E+21 -3.8055107666111349E+21 -isc_spin Cu 1 P 2 -3.0509729436363293E+19 1.1966875472500752E+20 -2.8942563729881589E+20 2.0510972897013621E+19 2.8475769364352143E+19 5.5331305858371407E+20 9.0065746488347279E+19 -7.8067324145280221E+20 -5.5648585516339823E+19 -isc_spin Cu 1 P 3 4.6548892228167491E+21 -5.4416537210861136E+21 -2.5134415487410598E+21 -2.6688550931119724E+21 1.1083011551649624E+21 -1.2598788079007013E+21 -8.8223036304560855E+20 -1.0599987202883931E+21 5.2759491059770867E+21 -isc_spin Cu 1 P 4 -7.3587917846301901E+17 -2.2589350720454722E+20 1.1246589533027202E+20 9.5186850682903675E+19 4.1880372077345466E+20 -1.3203727097406959E+20 5.8255771798772253E+19 2.4438841791980249E+19 5.6408558456402569E+20 -isc_spin Cu 1 P 5 3.5779390904107705E+21 -3.3554634237191723E+20 4.7508126692050479E+21 3.6252584370437462E+21 -3.8370496441119004E+21 -2.9206545513937958E+21 9.9834600351361335E+19 -3.0778120866899401E+21 3.8089696011323279E+21 -isc_spin Cu 1 P 6 3.0568599262184702E+19 -1.1951272266007046E+20 2.8925156235849027E+20 -2.0550949354310816E+19 -2.8601566002402759E+19 -5.5324289922892608E+20 -8.9743863897000133E+19 7.8051833946358402E+20 5.5684361387768947E+19 -isc_spin Cu 1 P 7 -4.6686357085793886E+21 5.4599375308427991E+21 2.5167958200679043E+21 2.6763174211705131E+21 -1.1118079852101771E+21 1.2651833949378941E+21 8.8708233721209867E+20 1.0594645227688910E+21 -5.2909742119032162E+21 -isc_spin Cu 1 P 8 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-8.3637034169079316E+21 1.1280055314928957E+22 -2.8110460379688646E+22 -9.4530300220382726E+21 2.6734690773827932E+22 -1.1667633592234282E+22 -units isc 10^19.T^2.J^-1 -isc Cu 1 H 1 -1.3192363474680028E+20 1.2200796169622861E+20 -1.0044794199229925E+20 1.3212650338533851E+20 -1.9337280693111213E+20 2.3330871674860641E+20 1.0673555888867882E+20 -1.4124469897048447E+20 -3.8448521635157803E+20 -isc Cu 1 H 2 -4.3616238336370796E+20 -3.6782392588114600E+19 -8.4992886116115857E+19 2.5037787424783896E+20 6.8120565728414628E+18 3.1296828842081609E+20 3.6955251291489731E+19 2.7085088111748740E+20 -6.6611299477113419E+20 -isc Cu 1 H 3 -2.5389965050745202E+20 -3.9623714050926995E+20 -3.2035769214301097E+20 -3.0486413988464420E+20 1.1207515750216766E+20 6.3276552538205821E+20 -2.6501929818671586E+20 2.2694544880981534E+20 -7.0813112483085943E+20 -isc Cu 1 H 4 2.7773312236426268E+20 -4.2243193604077601E+19 -2.8736983966695247E+20 -3.7787141630326696E+20 -6.0452515089198245E+20 6.3816777807505169E+20 -6.1701237854275371E+20 -7.4926050964880359E+20 -7.4828330598023273E+20 -isc Cu 1 H 5 7.2941209173750628E+19 1.8883023762935103E+20 -2.0991168301836268E+20 -2.9123502294631477E+19 -5.6912178223777867E+20 4.7003934641809922E+20 -1.6080450633359249E+20 -5.4983743593821281E+20 -7.1519431319909892E+20 -isc Cu 1 H 6 1.1032963308907692E+19 3.3536925513115734E+19 -5.0970478462891696E+19 2.8226264300524918E+18 -7.0752105446709051E+19 1.0439304750105076E+20 1.0901786614720948E+19 -1.3560543007220803E+20 -8.4430825711515943E+19 -isc Cu 1 H 7 -5.2310749235507839E+19 -1.8548531382375268E+19 2.2113658061554844E+19 1.3550339033593260E+20 1.2976755098432181E+20 7.0654843181360882E+19 -1.5848910289290228E+19 -2.0122140572432551E+20 1.3332142905895831E+20 -isc Cu 1 H 8 -3.4607311273847554E+20 -9.1882324423430095E+19 -2.4632276861832803E+20 3.6847561023933003E+20 1.5988502286466839E+20 8.7504614868762440E+20 -1.2182790160465263E+20 -8.1403029542986147E+20 -4.2362611294990552E+20 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-7.0929957597672662E+23 3.7047839236788690E+23 -7.0071202384965175E+23 1.0161392870390110E+24 -isc Cu 1 C 117 -3.9273353043619027E+20 3.3490317028669234E+20 2.2451045619926912E+20 1.5691043633589450E+20 -7.6463607713896674E+20 -4.4498637042868132E+20 2.4564634430227775E+20 -5.5411203300045567E+20 1.5477012947345605E+20 -isc Cu 1 C 118 1.0034855650718335E+19 4.6502468723284099E+19 -3.7060335473195737E+19 -6.2103733928115970E+19 -1.9267168725846842E+20 3.3464793832944013E+19 -1.5905220380642454E+19 -3.0712870546067468E+19 -1.7892118955379451E+20 -isc Cu 1 C 119 -3.9900772366135447E+20 2.6248652969444586E+20 8.5585239769218941E+19 1.5693441661902910E+20 -7.5008956478146059E+20 -2.6773748658189992E+20 3.0486526809944693E+20 -9.9858953857046073E+20 2.9943277849716235E+20 -isc Cu 1 C 120 5.9303094964031324E+18 1.4760684768117716E+20 -2.3986025987088046E+20 3.9595930114252055E+19 -2.7403274417672651E+20 4.8537612972273612E+20 8.0231776224245481E+19 -5.5677487946828520E+20 -3.9767864665639492E+20 -isc Cu 1 C 121 -1.4804590846225433E+20 2.0838010925267681E+19 -1.6500197931338744E+20 6.7310036185617302E+19 -7.1742703577159508E+19 3.8043488034055638E+20 2.4905359636600963E+19 -2.4722540948814273E+20 -3.4568725466592425E+20 -isc Cu 1 C 122 -3.3300344084718518E+20 1.9045933967862231E+18 -2.0354876262559328E+20 1.7777756177456739E+20 1.9617871404599640E+19 4.5573777065754388E+20 2.4296961399388370E+20 -2.6052724929021716E+20 -3.2120372649039397E+20 -isc Cu 1 C 123 -4.1417061722501926E+20 2.9973876957273771E+20 -2.2472629414793386E+20 3.3545630756767813E+20 -3.1379095039809841E+20 4.1074004107218728E+20 6.3406751482238586E+20 -6.1553476012757169E+20 -2.9802165310574821E+20 -isc Cu 1 C 124 -1.5667652080388171E+20 2.9728868544342072E+20 -2.4080568218008479E+20 1.8909088630123941E+20 -4.2564729686758562E+20 4.5528160641577471E+20 3.8125504452626147E+20 -8.4472893374296438E+20 -2.9549284946250655E+20 -isc Cu 1 C 125 1.5757682117666128E+19 2.1608389575362347E+19 -6.2812890258634719E+19 -6.3922207493693063E+19 -1.1360695118083780E+20 7.6526533795949674E+19 3.9400913428819814E+17 3.5128876555693212E+19 -1.9634188657539334E+20 -isc Cu 1 C 126 7.2382611303899607E+18 2.2472752702239171E+19 -2.6873435202687205E+19 -2.5759606001733628E+19 -1.1401062708802637E+20 5.3352265092920951E+19 -4.8881504380875661E+19 -2.7571749684010664E+19 -1.5442057368647900E+20 -isc Cu 1 C 127 -3.2465101339925110E+18 3.1330431022014743E+19 3.8892935756369388E+19 1.3318036822647173E+19 -1.3596370294738126E+20 -2.7148788009051185E+19 -1.2197131369480148E+20 6.6578226445444571E+19 -1.9279245641720578E+20 -isc Cu 1 C 128 -7.5356425877576974E+19 7.8255643757032129E+19 1.9774460819136614E+17 9.5934448875264475E+19 -2.1763617944280125E+20 9.0473389212611002E+19 -1.4527067648213706E+20 2.0461794535512326E+19 -4.3153375188168756E+20 -isc Cu 1 C 129 -2.5716695047758655E+19 2.5598650534429524E+19 -6.5818516192586973E+19 2.8004721616114491E+19 -9.3978716513846100E+19 1.7296517449912019E+20 -4.3319920532176601E+19 -4.9526410059716674E+19 -2.7919548135949382E+20 -isc Cu 1 C 130 -8.9201572581252915E+18 2.7897167840382504E+20 1.5074186726015612E+20 8.1058352387811508E+19 -5.4865057275501720E+20 -3.1096908389971355E+20 -3.2454912504070963E+19 1.6579801779145743E+20 -3.6650824413659785E+20 -isc Cu 1 C 131 -4.7045336738872459E+19 1.1565206168223875E+20 -5.8319057460666409E+19 1.8488852876414378E+19 -2.6511954273873025E+20 1.1205159691003915E+20 7.1452741754846896E+19 -2.6988108473659631E+20 -1.7358438184239543E+20 -isc Cu 1 C 132 -5.3281263786766361E+19 8.7007563761281581E+19 -9.2874172989311959E+19 2.9359999500799173E+19 -1.7592637040031118E+20 1.6404114946817045E+20 7.4719809437486825E+19 -2.0931681706790765E+20 -1.9978379482939641E+20 -isc Cu 1 C 133 -1.2014657587803783E+20 1.3493351852399334E+20 -6.6411380801364787E+17 1.0970262017355815E+20 -2.4491202053059733E+20 2.1704997670039634E+19 9.9235050506098393E+19 -1.9671272340324155E+20 -1.4412770458503468E+20 -isc Cu 1 C 134 -2.0653457403819819E+20 2.4329995421754409E+20 2.1749347535097712E+20 2.1541978529364407E+20 -4.9179805928820756E+20 -3.8307952116937137E+20 6.3883952917405688E+19 -1.1206081859965608E+20 -4.5084786887495418E+19 -isc Cu 1 C 135 -6.3921332486260379E+20 2.0732418137464380E+20 -6.3171095096584045E+19 4.8963834283586991E+20 -1.2228641641818936E+20 1.7508642822062667E+20 5.8397279712289155E+20 -3.1834089116462334E+19 -3.5828716586486320E+20 -isc Cu 1 C 136 -1.8525179265621827E+21 7.4516475191185533E+20 6.8942859778728578E+20 6.2585263381899785E+20 -2.0591511771905492E+21 -1.7610387561419846E+21 1.0198474244727240E+21 -2.3038106837190592E+21 1.5671165920915379E+21 -isc Cu 1 C 137 -4.0657641222247770E+20 3.0549144235505018E+20 -5.3305678253609927E+19 4.2782714476508257E+20 -2.7841911916237937E+20 2.4402676542600993E+20 3.7245589849836093E+20 1.8488978227424702E+19 -6.6994088284938201E+20 -isc Cu 1 C 138 -3.7173894566821999E+20 1.8629414563160392E+20 -5.3222433941623603E+17 3.0387468130130369E+20 -3.8211881198180748E+20 1.1302377222450119E+19 3.8390981713513087E+20 -3.2530224052842562E+19 -3.5853083063317404E+20 -isc Cu 1 C 139 -4.2529504893107942E+20 6.6267641324749141E+20 3.1232978383975927E+20 6.0484721047208880E+20 -1.3854565404944006E+21 -4.9651700880150010E+20 3.7691603717506059E+20 -4.9319789345121291E+20 -5.2467872994030046E+20 -isc Cu 1 C 140 -1.2077454802246747E+21 1.0546469237218502E+21 1.1256604481974292E+21 9.7749252766087578E+20 -2.0009334930321451E+21 -2.0488850970464517E+21 6.8691971520067718E+20 -1.1870002018284027E+21 9.5839200336637565E+20 -isc Cu 1 C 141 -9.0459255052802392E+19 2.5210578871628248E+20 3.2278767632544773E+20 3.7891295384114613E+20 -5.2803837501954897E+20 -4.9448024875172148E+20 -1.2074358660126029E+20 2.1854080775495064E+20 -3.0583428349153778E+20 -isc Cu 1 C 142 -2.7354364667506242E+20 1.1687237279077481E+20 1.5158035434743202E+20 3.1255807003587340E+20 -8.3278752140833276E+19 -1.4172879655134282E+20 8.8123776469828338E+19 8.8355805838659568E+19 -1.1522696114237782E+20 -isc Cu 1 C 143 -2.9143812833202563E+20 1.9835442550855362E+20 -1.2423376178422887E+20 1.5616160248255529E+19 -6.1113091441525536E+20 2.7372010548594816E+20 1.6816154356384019E+20 -5.7776062251849679E+20 -4.4701737412004204E+20 -isc Cu 1 C 144 -4.4277374217536399E+20 4.2432235403896311E+20 9.6154494398024581E+19 1.7155020001990984E+20 -8.5094504472872891E+20 -4.5874391255264500E+20 6.0831212783764478E+20 -5.8133302449780693E+20 1.8729715089050239E+20 -isc Cu 1 C 145 -3.3618687153751143E+20 4.4157555004609154E+20 -1.4693448764877151E+20 5.9528003439818899E+19 -1.2540149706648427E+21 -2.8701883289246204E+19 5.4524215911949107E+18 4.9768366778566600E+20 -1.6625638350343858E+21 -isc Cu 1 C 146 1.1234507717384574E+21 -1.1570543791344563E+20 -1.3623238874430382E+21 -6.1772912029659903E+20 -2.0905894677099839E+19 3.0008817111362652E+21 -1.0968345774969369E+21 1.6249084728967312E+21 -4.6010877233954596E+21 -isc Cu 1 C 147 1.6581339295519864E+20 -6.2762410354090074E+19 -5.7306827031868899E+20 -3.2919238134781464E+20 -6.0209688869732221E+20 9.5882513456506195E+20 -4.3775542783012196E+20 -6.7282270818150606E+20 -1.1620539780011085E+21 -isc Cu 1 C 148 -5.7783539405959745E+20 -7.4033643934249779E+19 1.2756451833187492E+20 4.1927609992796085E+20 1.9383639413462886E+20 -6.0974469820676489E+19 4.9627190363998618E+17 2.2651164564651049E+20 -1.3839793439668335E+20 -isc Cu 1 C 149 -8.2250979740219408E+20 2.9880865207913035E+20 -3.3633167589673415E+20 5.9598265728594215E+20 4.1125929313360691E+19 5.1923783169425080E+20 1.2568749052534912E+21 -2.9731526887754505E+20 -2.5782995148977147E+20 -isc Cu 1 C 150 -9.7800158567038085E+20 1.3804156850477254E+20 -8.9924427229091463E+19 2.2960261785524788E+20 -1.9201113640683307E+19 -2.2385495670034452E+20 1.5022117482368574E+21 -6.2873603278086524E+20 1.0266050833415562E+21 -isc Cu 1 C 151 -1.6511774962020182E+20 -1.9602948976928372E+20 -8.6252479299542761E+19 -4.0349527207497245E+19 5.1434612648645388E+20 2.0517913125452472E+19 2.8072398635911142E+20 3.1431897448154058E+20 3.2512913570952924E+20 -isc Cu 1 C 152 -3.9695662647275074E+20 -6.5617971492019880E+19 2.6017637426262734E+20 3.4273995131716954E+20 2.2591177580453842E+20 -3.0105977024536196E+20 -1.8916648374884688E+19 3.0662333016048992E+20 1.6754441778298946E+20 -isc Cu 1 O 1 1.0357170945702248E+21 5.4107028041729950E+21 -8.3154199532565823E+19 4.3041371722951714E+21 -4.7174998856318386E+20 -1.0632240070408798E+21 5.0311626622428596E+21 -7.5770608075093773E+21 7.5365640456434279E+21 -isc Cu 1 O 2 -4.9069997013945203E+22 3.8753568123459794E+22 5.7364649782823312E+22 3.7436043344252097E+22 3.2335378701423278E+21 -7.5304509063310082E+21 5.0713904467462928E+22 2.2736235706803710E+20 1.3798291065679102E+22 -isc Cu 1 O 3 -2.3426930794832394E+21 1.2717275026768852E+21 2.1850677986294101E+21 2.6913069097834497E+21 -8.1768696143642226E+21 2.0889176088475924E+21 1.7625742929715866E+21 4.6441740681455201E+21 -1.3148636520330637E+22 -isc Cu 1 O 4 2.7606208148848341E+21 4.7704175484843774E+22 1.2165544419101860E+22 4.7011178477587131E+22 6.2895462453167291E+21 -3.6059817377537691E+22 1.1238013148036747E+22 -3.4607794404656102E+22 3.3508116396683070E+22 -isc Cu 1 O 5 -1.0328382164921641E+21 -5.4130804866551686E+21 8.2625313155147317E+19 -4.3065145762599870E+21 4.7413605855781061E+20 1.0638059152544469E+21 -5.0306718223642101E+21 7.5759120152212852E+21 -7.5317429238130467E+21 -isc Cu 1 O 6 4.9045001647827039E+22 -3.8753677437642918E+22 -5.7357042835789535E+22 -3.7437028917754911E+22 -3.2414727665855685E+21 7.5263915110575626E+21 -5.0704608843208864E+22 -2.3565537303524803E+20 -1.3786542420248643E+22 -isc Cu 1 O 7 2.3446462280078354E+21 -1.2726611759491472E+21 -2.1836721347863731E+21 -2.6916083135353874E+21 8.1771732133057659E+21 -2.0896635744216136E+21 -1.7615236966876845E+21 -4.6451371926602457E+21 1.3152763944397206E+22 -isc Cu 1 O 8 -2.7548002287319463E+21 -4.7712258024515052E+22 -1.2180431561444427E+22 -4.7021092144474321E+22 -6.2790971201594568E+21 3.6077211621071763E+22 -1.1253350460211847E+22 3.4626493580623626E+22 -3.3537044051507479E+22 -isc Cu 1 F 1 3.8989324433138504E+22 -4.1760831688567129E+22 5.8175454141596555E+22 -2.5962404771389143E+22 2.6381223241910233E+22 -5.6989537226565922E+22 5.4977084572582516E+22 -1.0029482325125481E+23 2.6037220055171357E+23 -isc Cu 1 F 2 5.1671237097771562E+22 -5.8060512973175539E+22 9.4754195168129339E+22 -3.6996324036235854E+22 -4.9222075569910577E+22 -7.0506410466699932E+22 9.5325080191482806E+22 -1.6490157613537539E+23 3.2895483129493245E+23 -isc Cu 1 F 3 -2.9466828686626189E+22 3.1021888751801660E+22 -4.6843915436178012E+22 1.9653235653512951E+22 -2.3283181593850141E+22 4.8205414565276297E+22 -4.5554611746843075E+22 7.8571077125345122E+22 -2.1133488144712681E+23 -isc Cu 1 F 4 -3.2784061823602458E+22 4.4805837123011891E+22 -8.1606487205521081E+22 3.6802317710364546E+22 -4.6029722049829935E+22 9.7572692165267378E+22 -7.0971528091680616E+22 1.3708850628749492E+23 -3.5580548123257278E+23 -isc Cu 1 F 5 -3.8962153313578512E+22 4.1737636507914928E+22 -5.8163082169894117E+22 2.5947071096635051E+22 -2.6374920501525140E+22 5.7003285950720366E+22 -5.4968745808608031E+22 1.0029069672328844E+23 -2.6033596425425015E+23 -isc Cu 1 F 6 -5.1660469502259501E+22 5.8051180114447293E+22 -9.4741374793367715E+22 3.6992923951197973E+22 4.9200598784145862E+22 7.0502163741594752E+22 -9.5305010531763101E+22 1.6486205249188305E+23 -3.2890496657775304E+23 -isc Cu 1 F 7 2.9465920687166630E+22 -3.1015787586234322E+22 4.6822410528275311E+22 -1.9651286263314724E+22 2.3282057734062764E+22 -4.8174651845114923E+22 4.5533263444972415E+22 -7.8525722926924379E+22 2.1124194668187235E+23 -isc Cu 1 F 8 3.2769079129955306E+22 -4.4791814858133700E+22 8.1592347782767454E+22 -3.6791904726553081E+22 4.6013977812685015E+22 -9.7565187689046983E+22 7.0963842032489233E+22 -1.3707222952593305E+23 3.5574637442797572E+23 -isc Cu 1 P 1 -2.4872977186335823E+22 9.1374093721336566E+21 1.0287002578336210E+22 5.1829405489297831E+21 -1.9774919500009904E+22 -2.7883931706783624E+22 1.4931130467539237E+22 -2.7727766295064089E+22 3.1167069587489843E+22 -isc Cu 1 P 2 2.0462880214993633E+19 9.8767994652693889E+19 -3.2513625291952639E+20 -3.8978717530008781E+17 8.4775910908260090E+19 6.2641089007315439E+20 5.4355130867634831E+19 -7.0757540996335744E+20 -1.3832652999140286E+20 -isc Cu 1 P 3 2.0668969559349009E+22 -1.2256704863584335E+22 -1.4121048827347681E+22 -9.4839062356103161E+21 1.9085018082208643E+22 2.2621750897562511E+22 -1.2489837641652154E+22 2.2821630985174541E+22 -2.2210237688373664E+22 -isc Cu 1 P 4 -4.9797694314392470E+19 -2.0497182045252878E+20 1.4809434125195218E+20 1.1610853743492301E+20 3.6367950439206735E+20 -2.0535978788463025E+20 9.3884217720454382E+19 -4.8883675118580646E+19 6.4855325183202846E+20 -isc Cu 1 P 5 2.4897597732505451E+22 -9.1474754456904836E+21 -1.0294804046150594E+22 -5.1866706662749582E+21 1.9792255728481903E+22 2.7911170998960982E+22 -1.4945782115004750E+22 2.7754013463664600E+22 -3.1197332272946233E+22 -isc Cu 1 P 6 -2.0319245190539960E+19 -9.8648268819295912E+19 3.2490037298971057E+20 3.1350448646365184E+17 -8.4806283052439142E+19 -6.2621346239224729E+20 -5.4095053265780621E+19 7.0754777630026485E+20 1.3821540061676516E+20 -isc Cu 1 P 7 -2.0685228282030724E+22 1.2276091162435565E+22 1.4126276179613041E+22 9.4924710527634212E+21 -1.9091383805748848E+22 -2.2620315760306369E+22 1.2496562696757210E+22 -2.2826034632475051E+22 2.2199727313865578E+22 -isc Cu 1 P 8 4.9978232522102014E+19 2.0475582407096317E+20 -1.4782637048529171E+20 -1.1601199133015056E+20 -3.6394294503283032E+20 2.0497833257077388E+20 -9.4255823291328659E+19 4.9192479193439609E+19 -6.4869631568591362E+20 -isc Cu 1 Cu 1 -2.3634342288523295E+22 2.7482208327294192E+22 4.3358423732825568E+20 2.5054463168846745E+22 -4.7729685997263862E+22 7.8567262327127409E+21 4.3498336350463098E+21 3.1369598076117477E+21 -7.0550654320579334E+22 -isc Cu 1 Cu 2 1.4412862800184381E+22 -8.9465806701648706E+21 1.3166469467954869E+22 8.3554784569496594E+21 -1.1245784871796283E+22 2.8063133207951806E+22 9.4317644063468463E+21 -2.6686664819691814E+22 1.1662008185215936E+22 -isc Cu 1 Cu 3 2.3691000418110640E+22 -2.7522128038680680E+22 -4.2568631122958418E+20 -2.5071479779827703E+22 4.7777690748976431E+22 -7.8433314861750398E+21 -4.3791020312278367E+21 -3.0978454562601267E+21 7.0567192684603776E+22 -isc Cu 1 Cu 4 -1.4454772773662728E+22 8.9683109945866338E+21 -1.3154576512204241E+22 -8.3637034169079316E+21 1.1280055314928957E+22 -2.8110460379688646E+22 -9.4530300220382726E+21 2.6734690773827932E+22 -1.1667633592234282E+22 - - -============ -Atom: H 1 -============ -H 1 Coordinates -0.376 -4.581 2.250 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 1 Eigenvalue sigma_xx ************ -H 1 Eigenvector sigma_xx 0.8409 0.5354 0.0783 -H 1 Eigenvalue sigma_yy ************ -H 1 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 1 Eigenvalue sigma_zz ************ -H 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 1 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 1 Eigenvalue sigma_xx ************ -H 1 Eigenvector sigma_xx 0.7744 0.6264 0.0897 -H 1 Eigenvalue sigma_yy ************ -H 1 Eigenvector sigma_yy -0.6184 0.7192 0.3168 -H 1 Eigenvalue sigma_zz ************ -H 1 Eigenvector sigma_zz 0.1339 -0.3008 0.9442 - -H 1 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0454 0.1327 -0.0308 - -0.0154 -0.2571 0.0535 - 0.0124 0.0898 -0.0035 - -H 1 Isotropic: -0.1020 10^19kg m^-2 s^-2 A^-2 - -H 1 Eigenvalue sigma_xx 0.0161 -H 1 Eigenvector sigma_xx 0.1212 0.2762 0.9534 -H 1 Eigenvalue sigma_yy -0.0319 -H 1 Eigenvector sigma_yy 0.9645 0.1943 -0.1790 -H 1 Eigenvalue sigma_zz -0.2902 -H 1 Eigenvector sigma_zz -0.2347 0.9412 -0.2429 - -H 1 Anisotropy: -0.2823 - - J-coupling Diamagnetic - - -0.0021 -0.0967 0.0435 - -0.0303 0.1330 -0.0432 - 0.0290 -0.0682 -0.0007 - -H 1 Isotropic: 0.0434 10^19kg m^-2 s^-2 A^-2 - -H 1 Eigenvalue sigma_xx -0.0131 -H 1 Eigenvector sigma_xx 0.5136 0.4913 0.7034 -H 1 Eigenvalue sigma_yy -0.0382 -H 1 Eigenvector sigma_yy 0.7758 0.0842 -0.6253 -H 1 Eigenvalue sigma_zz 0.1815 -H 1 Eigenvector sigma_zz 0.3664 -0.8669 0.3379 - -H 1 Anisotropy: 0.2072 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 1 Eigenvalue sigma_xx ************ -H 1 Eigenvector sigma_xx 0.7757 0.6250 0.0878 -H 1 Eigenvalue sigma_yy ************ -H 1 Eigenvector sigma_yy -0.6179 0.7238 0.3071 -H 1 Eigenvalue sigma_zz ************ -H 1 Eigenvector sigma_zz 0.1284 -0.2925 0.9476 - -H 1 Anisotropy: ************ - -============ -Atom: H 2 -============ -H 2 Coordinates -0.079 -6.706 1.033 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 2 Eigenvalue sigma_xx ************ -H 2 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -H 2 Eigenvalue sigma_yy ************ -H 2 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -H 2 Eigenvalue sigma_zz ************ -H 2 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 2 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 2 Eigenvalue sigma_xx ************ -H 2 Eigenvector sigma_xx -0.1540 -0.9289 -0.3368 -H 2 Eigenvalue sigma_yy ************ -H 2 Eigenvector sigma_yy 0.9730 -0.0832 -0.2155 -H 2 Eigenvalue sigma_zz ************ -H 2 Eigenvector sigma_zz -0.1721 0.3609 -0.9166 - -H 2 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0703 0.0101 0.0191 - -0.0068 -0.2133 0.0298 - -0.0039 -0.0151 0.0909 - -H 2 Isotropic: -0.0174 10^19kg m^-2 s^-2 A^-2 - -H 2 Eigenvalue sigma_xx 0.0678 -H 2 Eigenvector sigma_xx 0.9500 -0.0026 -0.3122 -H 2 Eigenvalue sigma_yy 0.0936 -H 2 Eigenvector sigma_yy 0.3122 0.0245 0.9497 -H 2 Eigenvalue sigma_zz -0.2135 -H 2 Eigenvector sigma_zz 0.0052 -0.9997 0.0241 - -H 2 Anisotropy: -0.2942 - - J-coupling Diamagnetic - - -0.0726 -0.0165 0.0037 - 0.0068 0.1305 -0.0071 - 0.0059 0.0049 -0.0880 - -H 2 Isotropic: -0.0100 10^19kg m^-2 s^-2 A^-2 - -H 2 Eigenvalue sigma_xx -0.0714 -H 2 Eigenvector sigma_xx -0.9608 -0.0248 -0.2761 -H 2 Eigenvalue sigma_yy -0.0894 -H 2 Eigenvector sigma_yy -0.2761 -0.0012 0.9611 -H 2 Eigenvalue sigma_zz 0.1307 -H 2 Eigenvector sigma_zz 0.0241 -0.9997 0.0056 - -H 2 Anisotropy: 0.2110 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 2 Eigenvalue sigma_xx ************ -H 2 Eigenvector sigma_xx -0.1607 -0.9283 -0.3352 -H 2 Eigenvalue sigma_yy ************ -H 2 Eigenvector sigma_yy 0.9717 -0.0892 -0.2189 -H 2 Eigenvalue sigma_zz ************ -H 2 Eigenvector sigma_zz -0.1733 0.3609 -0.9164 - -H 2 Anisotropy: ************ - -============ -Atom: H 3 -============ -H 3 Coordinates -1.826 -7.488 -0.507 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 3 Eigenvalue sigma_xx ************ -H 3 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 3 Eigenvalue sigma_yy ************ -H 3 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 3 Eigenvalue sigma_zz ************ -H 3 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 3 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 3 Eigenvalue sigma_xx ************ -H 3 Eigenvector sigma_xx 0.8405 0.5407 -0.0341 -H 3 Eigenvalue sigma_yy ************ -H 3 Eigenvector sigma_yy 0.4884 -0.7833 -0.3846 -H 3 Eigenvalue sigma_zz ************ -H 3 Eigenvector sigma_zz -0.2346 0.3066 -0.9225 - -H 3 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1282 0.0013 0.0074 - 0.0346 -0.2219 0.0840 - -0.0342 0.0473 0.0938 - -H 3 Isotropic: 0.0001 10^19kg m^-2 s^-2 A^-2 - -H 3 Eigenvalue sigma_xx 0.1034 -H 3 Eigenvector sigma_xx 0.3464 0.2039 0.9157 -H 3 Eigenvalue sigma_yy 0.1329 -H 3 Eigenvector sigma_yy 0.9365 -0.0175 -0.3503 -H 3 Eigenvalue sigma_zz -0.2361 -H 3 Eigenvector sigma_zz -0.0554 0.9788 -0.1971 - -H 3 Anisotropy: -0.3542 - - J-coupling Diamagnetic - - -0.0494 0.0039 0.0006 - -0.0049 0.1696 -0.0250 - 0.0072 -0.0212 -0.0183 - -H 3 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 - -H 3 Eigenvalue sigma_xx -0.0206 -H 3 Eigenvector sigma_xx 0.1327 0.1199 0.9839 -H 3 Eigenvalue sigma_yy -0.0499 -H 3 Eigenvector sigma_yy -0.9911 0.0116 0.1323 -H 3 Eigenvalue sigma_zz 0.1724 -H 3 Eigenvector sigma_zz 0.0044 -0.9927 0.1204 - -H 3 Anisotropy: 0.2077 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 3 Eigenvalue sigma_xx ************ -H 3 Eigenvector sigma_xx 0.8378 0.5439 -0.0470 -H 3 Eigenvalue sigma_yy ************ -H 3 Eigenvector sigma_yy 0.4875 -0.7841 -0.3842 -H 3 Eigenvalue sigma_zz ************ -H 3 Eigenvector sigma_zz -0.2458 0.2990 -0.9221 - -H 3 Anisotropy: ************ - -============ -Atom: H 4 -============ -H 4 Coordinates -3.821 -6.126 -0.917 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 4 Eigenvalue sigma_xx ************ -H 4 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -H 4 Eigenvalue sigma_yy ************ -H 4 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 4 Eigenvalue sigma_zz ************ -H 4 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 4 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 4 Eigenvalue sigma_xx ************ -H 4 Eigenvector sigma_xx 0.9266 -0.1767 -0.3320 -H 4 Eigenvalue sigma_yy ************ -H 4 Eigenvector sigma_yy -0.0688 -0.9475 0.3124 -H 4 Eigenvalue sigma_zz ************ -H 4 Eigenvector sigma_zz 0.3698 0.2666 0.8901 - -H 4 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0894 -0.0219 -0.0434 - -0.0398 -0.0930 0.0029 - -0.0694 -0.0427 0.1288 - -H 4 Isotropic: 0.0417 10^19kg m^-2 s^-2 A^-2 - -H 4 Eigenvalue sigma_xx 0.0582 -H 4 Eigenvector sigma_xx 0.7905 -0.2356 0.5653 -H 4 Eigenvalue sigma_yy -0.1019 -H 4 Eigenvector sigma_yy -0.1955 -0.9718 -0.1317 -H 4 Eigenvalue sigma_zz 0.1689 -H 4 Eigenvector sigma_zz -0.5804 0.0064 0.8143 - -H 4 Anisotropy: 0.1907 - - J-coupling Diamagnetic - - -0.0583 0.0359 0.0194 - 0.0040 0.0921 0.0024 - 0.0284 0.0354 -0.0620 - -H 4 Isotropic: -0.0094 10^19kg m^-2 s^-2 A^-2 - -H 4 Eigenvalue sigma_xx -0.0418 -H 4 Eigenvector sigma_xx -0.7198 0.2012 -0.6644 -H 4 Eigenvalue sigma_yy -0.0841 -H 4 Eigenvector sigma_yy -0.6786 -0.0019 0.7345 -H 4 Eigenvalue sigma_zz 0.0978 -H 4 Eigenvector sigma_zz 0.1465 0.9796 0.1378 - -H 4 Anisotropy: 0.1607 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 4 Eigenvalue sigma_xx ************ -H 4 Eigenvector sigma_xx 0.9281 -0.1629 -0.3349 -H 4 Eigenvalue sigma_yy ************ -H 4 Eigenvector sigma_yy -0.0236 -0.9232 0.3837 -H 4 Eigenvalue sigma_zz ************ -H 4 Eigenvector sigma_zz 0.3717 0.3482 0.8606 - -H 4 Anisotropy: ************ - -============ -Atom: H 5 -============ -H 5 Coordinates -4.121 -3.988 0.247 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 5 Eigenvalue sigma_xx ************ -H 5 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 5 Eigenvalue sigma_yy ************ -H 5 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 5 Eigenvalue sigma_zz ************ -H 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 5 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 5 Eigenvalue sigma_xx ************ -H 5 Eigenvector sigma_xx 0.9681 0.1218 -0.2191 -H 5 Eigenvalue sigma_yy ************ -H 5 Eigenvector sigma_yy 0.1402 -0.9876 0.0707 -H 5 Eigenvalue sigma_zz ************ -H 5 Eigenvector sigma_zz 0.2078 0.0992 0.9731 - -H 5 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0990 -0.1654 -0.0688 - -0.2600 -0.1319 -0.0812 - -0.0898 -0.0962 0.1174 - -H 5 Isotropic: -0.0378 10^19kg m^-2 s^-2 A^-2 - -H 5 Eigenvalue sigma_xx 0.0978 -H 5 Eigenvector sigma_xx 0.7406 -0.6708 -0.0388 -H 5 Eigenvalue sigma_yy 0.1472 -H 5 Eigenvector sigma_yy -0.1350 -0.2051 0.9694 -H 5 Eigenvalue sigma_zz -0.3585 -H 5 Eigenvector sigma_zz -0.6582 -0.7127 -0.2425 - -H 5 Anisotropy: -0.4809 - - J-coupling Diamagnetic - - 0.0902 0.1347 0.0138 - 0.0705 0.1288 0.0116 - 0.0300 0.0495 -0.0056 - -H 5 Isotropic: 0.0711 10^19kg m^-2 s^-2 A^-2 - -H 5 Eigenvalue sigma_xx 0.0055 -H 5 Eigenvector sigma_xx -0.7781 0.6109 0.1463 -H 5 Eigenvalue sigma_yy -0.0122 -H 5 Eigenvector sigma_yy 0.0111 -0.2195 0.9755 -H 5 Eigenvalue sigma_zz 0.2201 -H 5 Eigenvector sigma_zz -0.6281 -0.7607 -0.1641 - -H 5 Anisotropy: 0.2234 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 5 Eigenvalue sigma_xx ************ -H 5 Eigenvector sigma_xx 0.9677 0.1239 -0.2193 -H 5 Eigenvalue sigma_yy ************ -H 5 Eigenvector sigma_yy 0.1462 -0.9853 0.0886 -H 5 Eigenvalue sigma_zz ************ -H 5 Eigenvector sigma_zz 0.2051 0.1178 0.9716 - -H 5 Anisotropy: ************ - -============ -Atom: H 6 -============ -H 6 Coordinates -2.300 -4.527 4.316 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 6 Eigenvalue sigma_xx ************ -H 6 Eigenvector sigma_xx 0.8401 0.5366 0.0788 -H 6 Eigenvalue sigma_yy ************ -H 6 Eigenvector sigma_yy -0.5216 0.7595 0.3887 -H 6 Eigenvalue sigma_zz ************ -H 6 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 - -H 6 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 6 Eigenvalue sigma_xx ************ -H 6 Eigenvector sigma_xx 0.9491 0.2285 -0.2166 -H 6 Eigenvalue sigma_yy ************ -H 6 Eigenvector sigma_yy 0.3058 -0.8329 0.4612 -H 6 Eigenvalue sigma_zz ************ -H 6 Eigenvector sigma_zz 0.0750 0.5040 0.8605 - -H 6 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0597 -0.0140 0.0139 - -0.0526 -0.0894 0.1127 - 0.0757 0.0688 0.0085 - -H 6 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 - -H 6 Eigenvalue sigma_xx 0.0461 -H 6 Eigenvector sigma_xx 0.6040 -0.5407 -0.5856 -H 6 Eigenvalue sigma_yy 0.0888 -H 6 Eigenvector sigma_yy -0.7617 -0.1753 -0.6238 -H 6 Eigenvalue sigma_zz -0.1560 -H 6 Eigenvector sigma_zz -0.2346 -0.8228 0.5177 - -H 6 Anisotropy: -0.2234 - - J-coupling Diamagnetic - - -0.0745 0.0188 -0.0247 - 0.0084 0.0647 -0.0833 - -0.0169 -0.0508 -0.0076 - -H 6 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 - -H 6 Eigenvalue sigma_xx -0.0441 -H 6 Eigenvector sigma_xx -0.3072 0.5267 0.7926 -H 6 Eigenvalue sigma_yy -0.0808 -H 6 Eigenvector sigma_yy 0.9438 0.0617 0.3248 -H 6 Eigenvalue sigma_zz 0.1075 -H 6 Eigenvector sigma_zz 0.1222 0.8478 -0.5160 - -H 6 Anisotropy: 0.1699 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 6 Eigenvalue sigma_xx ************ -H 6 Eigenvector sigma_xx 0.9495 0.2275 -0.2162 -H 6 Eigenvalue sigma_yy ************ -H 6 Eigenvector sigma_yy 0.3039 -0.8388 0.4518 -H 6 Eigenvalue sigma_zz ************ -H 6 Eigenvector sigma_zz 0.0786 0.4947 0.8655 - -H 6 Anisotropy: ************ - -============ -Atom: H 7 -============ -H 7 Coordinates -1.254 -4.396 6.547 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 7 Eigenvalue sigma_xx ************ -H 7 Eigenvector sigma_xx 0.8348 0.5444 0.0822 -H 7 Eigenvalue sigma_yy ************ -H 7 Eigenvector sigma_yy -0.5298 0.7538 0.3886 -H 7 Eigenvalue sigma_zz ************ -H 7 Eigenvector sigma_zz 0.1495 -0.3680 0.9177 - -H 7 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 7 Eigenvalue sigma_xx ************ -H 7 Eigenvector sigma_xx 0.9438 -0.3104 -0.1132 -H 7 Eigenvalue sigma_yy ************ -H 7 Eigenvector sigma_yy 0.2904 0.6160 0.7323 -H 7 Eigenvalue sigma_zz ************ -H 7 Eigenvector sigma_zz -0.1575 -0.7240 0.6715 - -H 7 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0863 0.0065 -0.0153 - -0.0071 0.0339 0.0442 - 0.0202 0.0223 -0.0085 - -H 7 Isotropic: 0.0372 10^19kg m^-2 s^-2 A^-2 - -H 7 Eigenvalue sigma_xx -0.0267 -H 7 Eigenvector sigma_xx -0.0202 -0.4808 0.8766 -H 7 Eigenvalue sigma_yy 0.0521 -H 7 Eigenvector sigma_yy -0.0265 0.8767 0.4802 -H 7 Eigenvalue sigma_zz 0.0863 -H 7 Eigenvector sigma_zz -0.9994 -0.0135 -0.0305 - -H 7 Anisotropy: 0.0737 - - J-coupling Diamagnetic - - -0.0876 -0.0021 0.0084 - -0.0050 -0.0337 -0.0408 - 0.0049 -0.0319 0.0015 - -H 7 Isotropic: -0.0399 10^19kg m^-2 s^-2 A^-2 - -H 7 Eigenvalue sigma_xx 0.0248 -H 7 Eigenvector sigma_xx 0.0667 -0.5297 0.8455 -H 7 Eigenvalue sigma_yy -0.0564 -H 7 Eigenvector sigma_yy 0.0163 0.8479 0.5299 -H 7 Eigenvalue sigma_zz -0.0881 -H 7 Eigenvector sigma_zz -0.9976 -0.0216 0.0652 - -H 7 Anisotropy: -0.0723 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 7 Eigenvalue sigma_xx ************ -H 7 Eigenvector sigma_xx 0.9439 -0.3103 -0.1131 -H 7 Eigenvalue sigma_yy ************ -H 7 Eigenvector sigma_yy 0.2902 0.6158 0.7325 -H 7 Eigenvalue sigma_zz ************ -H 7 Eigenvector sigma_zz -0.1576 -0.7242 0.6713 - -H 7 Anisotropy: ************ - -============ -Atom: H 8 -============ -H 8 Coordinates -0.038 -2.369 7.227 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 8 Eigenvalue sigma_xx ************ -H 8 Eigenvector sigma_xx 0.8383 0.5394 0.0800 -H 8 Eigenvalue sigma_yy ************ -H 8 Eigenvector sigma_yy -0.5245 0.7575 0.3887 -H 8 Eigenvalue sigma_zz ************ -H 8 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 - -H 8 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 8 Eigenvalue sigma_xx ************ -H 8 Eigenvector sigma_xx 0.2564 0.9661 -0.0288 -H 8 Eigenvalue sigma_yy ************ -H 8 Eigenvector sigma_yy -0.7164 0.2100 0.6653 -H 8 Eigenvalue sigma_zz ************ -H 8 Eigenvector sigma_zz 0.6488 -0.1500 0.7460 - -H 8 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0697 0.0050 -0.0453 - -0.0041 0.0826 0.0124 - -0.0167 0.0164 -0.0523 - -H 8 Isotropic: 0.0333 10^19kg m^-2 s^-2 A^-2 - -H 8 Eigenvalue sigma_xx -0.0611 -H 8 Eigenvector sigma_xx 0.2298 -0.0978 0.9683 -H 8 Eigenvalue sigma_yy 0.0760 -H 8 Eigenvector sigma_yy -0.9213 -0.3425 0.1840 -H 8 Eigenvalue sigma_zz 0.0851 -H 8 Eigenvector sigma_zz 0.3136 -0.9344 -0.1688 - -H 8 Anisotropy: 0.0776 - - J-coupling Diamagnetic - - -0.0724 -0.0075 0.0389 - -0.0037 -0.0748 -0.0069 - 0.0275 -0.0198 0.0254 - -H 8 Isotropic: -0.0406 10^19kg m^-2 s^-2 A^-2 - -H 8 Eigenvalue sigma_xx 0.0374 -H 8 Eigenvector sigma_xx 0.2930 -0.1273 0.9476 -H 8 Eigenvalue sigma_yy -0.0763 -H 8 Eigenvector sigma_yy 0.1678 -0.9689 -0.1820 -H 8 Eigenvalue sigma_zz -0.0830 -H 8 Eigenvector sigma_zz 0.9413 0.2123 -0.2625 - -H 8 Anisotropy: -0.0635 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 8 Eigenvalue sigma_xx ************ -H 8 Eigenvector sigma_xx 0.2564 0.9662 -0.0286 -H 8 Eigenvalue sigma_yy ************ -H 8 Eigenvector sigma_yy -0.7166 0.2098 0.6652 -H 8 Eigenvalue sigma_zz ************ -H 8 Eigenvector sigma_zz 0.6487 -0.1500 0.7461 - -H 8 Anisotropy: ************ - -============ -Atom: H 9 -============ -H 9 Coordinates 0.209 -0.493 5.652 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 9 Eigenvalue sigma_xx ************ -H 9 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -H 9 Eigenvalue sigma_yy ************ -H 9 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -H 9 Eigenvalue sigma_zz ************ -H 9 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 9 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 9 Eigenvalue sigma_xx ************ -H 9 Eigenvector sigma_xx 0.8569 0.5116 0.0625 -H 9 Eigenvalue sigma_yy ************ -H 9 Eigenvector sigma_yy -0.4965 0.7868 0.3667 -H 9 Eigenvalue sigma_zz ************ -H 9 Eigenvector sigma_zz 0.1384 -0.3453 0.9282 - -H 9 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0065 -0.0137 -0.0755 - -0.0365 0.0067 -0.0603 - -0.0196 -0.0223 -0.1167 - -H 9 Isotropic: -0.0388 10^19kg m^-2 s^-2 A^-2 - -H 9 Eigenvalue sigma_xx 0.0061 -H 9 Eigenvector sigma_xx 0.7549 0.4753 -0.4520 -H 9 Eigenvalue sigma_yy 0.0262 -H 9 Eigenvector sigma_yy 0.5554 -0.8298 0.0551 -H 9 Eigenvalue sigma_zz -0.1489 -H 9 Eigenvector sigma_zz 0.3488 0.2926 0.8903 - -H 9 Anisotropy: -0.1650 - - J-coupling Diamagnetic - - -0.0209 -0.0021 0.0681 - 0.0141 -0.0398 0.0442 - 0.0432 0.0027 0.0633 - -H 9 Isotropic: 0.0009 10^19kg m^-2 s^-2 A^-2 - -H 9 Eigenvalue sigma_xx -0.0407 -H 9 Eigenvector sigma_xx 0.5491 -0.8289 -0.1067 -H 9 Eigenvalue sigma_yy -0.0518 -H 9 Eigenvector sigma_yy 0.7148 0.5320 -0.4540 -H 9 Eigenvalue sigma_zz 0.0952 -H 9 Eigenvector sigma_zz 0.4331 0.1730 0.8846 - -H 9 Anisotropy: 0.1415 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 9 Eigenvalue sigma_xx ************ -H 9 Eigenvector sigma_xx 0.8581 0.5097 0.0617 -H 9 Eigenvalue sigma_yy ************ -H 9 Eigenvector sigma_yy -0.4942 0.7873 0.3686 -H 9 Eigenvalue sigma_zz ************ -H 9 Eigenvector sigma_zz 0.1393 -0.3468 0.9275 - -H 9 Anisotropy: ************ - -============ -Atom: H 10 -============ -H 10 Coordinates -0.805 -0.628 3.412 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 10 Eigenvalue sigma_xx ************ -H 10 Eigenvector sigma_xx 0.8414 0.5347 0.0779 -H 10 Eigenvalue sigma_yy ************ -H 10 Eigenvector sigma_yy -0.5195 0.7609 0.3888 -H 10 Eigenvalue sigma_zz ************ -H 10 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 10 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 10 Eigenvalue sigma_xx ************ -H 10 Eigenvector sigma_xx 0.8319 0.3256 -0.4495 -H 10 Eigenvalue sigma_yy ************ -H 10 Eigenvector sigma_yy -0.4727 0.8399 -0.2665 -H 10 Eigenvalue sigma_zz ************ -H 10 Eigenvector sigma_zz 0.2908 0.4342 0.8526 - -H 10 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2702 -0.0846 -0.1857 - -0.1080 -0.2435 -0.1737 - -0.0404 -0.0324 -0.6331 - -H 10 Isotropic: -0.3823 10^19kg m^-2 s^-2 A^-2 - -H 10 Eigenvalue sigma_xx -0.1596 -H 10 Eigenvector sigma_xx 0.6508 -0.7592 0.0099 -H 10 Eigenvalue sigma_yy -0.2866 -H 10 Eigenvector sigma_yy 0.6972 0.5924 -0.4036 -H 10 Eigenvalue sigma_zz -0.7006 -H 10 Eigenvector sigma_zz 0.3006 0.2696 0.9149 - -H 10 Anisotropy: -0.4775 - - J-coupling Diamagnetic - - 0.1108 -0.0044 0.1367 - 0.0282 0.0748 0.1172 - 0.0972 0.0321 0.2914 - -H 10 Isotropic: 0.1590 10^19kg m^-2 s^-2 A^-2 - -H 10 Eigenvalue sigma_xx 0.0334 -H 10 Eigenvector sigma_xx 0.5943 0.6595 -0.4603 -H 10 Eigenvalue sigma_yy 0.0768 -H 10 Eigenvector sigma_yy 0.6904 -0.7119 -0.1285 -H 10 Eigenvalue sigma_zz 0.3668 -H 10 Eigenvector sigma_zz 0.4124 0.2414 0.8784 - -H 10 Anisotropy: 0.3117 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 10 Eigenvalue sigma_xx ************ -H 10 Eigenvector sigma_xx 0.8402 0.3158 -0.4408 -H 10 Eigenvalue sigma_yy ************ -H 10 Eigenvector sigma_yy -0.4177 0.8953 -0.1548 -H 10 Eigenvalue sigma_zz ************ -H 10 Eigenvector sigma_zz 0.3458 0.3142 0.8842 - -H 10 Anisotropy: ************ - -============ -Atom: H 11 -============ -H 11 Coordinates -4.469 -4.598 2.994 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 11 Eigenvalue sigma_xx ************ -H 11 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 11 Eigenvalue sigma_yy ************ -H 11 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 11 Eigenvalue sigma_zz ************ -H 11 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 11 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 11 Eigenvalue sigma_xx ************ -H 11 Eigenvector sigma_xx 0.9779 0.1040 -0.1814 -H 11 Eigenvalue sigma_yy ************ -H 11 Eigenvector sigma_yy 0.1510 -0.9513 0.2687 -H 11 Eigenvalue sigma_zz ************ -H 11 Eigenvector sigma_zz 0.1447 0.2902 0.9460 - -H 11 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0215 -0.0270 0.0189 - -0.1528 -0.0660 0.0822 - 0.0918 0.0397 0.1150 - -H 11 Isotropic: 0.0235 10^19kg m^-2 s^-2 A^-2 - -H 11 Eigenvalue sigma_xx 0.0748 -H 11 Eigenvector sigma_xx 0.7863 -0.5863 -0.1948 -H 11 Eigenvalue sigma_yy 0.1430 -H 11 Eigenvector sigma_yy 0.3292 0.1309 0.9351 -H 11 Eigenvalue sigma_zz -0.1473 -H 11 Eigenvector sigma_zz -0.5228 -0.7994 0.2960 - -H 11 Anisotropy: -0.2562 - - J-coupling Diamagnetic - - -0.0425 0.0352 -0.0267 - 0.0674 0.0784 -0.0602 - -0.0365 -0.0346 -0.0404 - -H 11 Isotropic: -0.0015 10^19kg m^-2 s^-2 A^-2 - -H 11 Eigenvalue sigma_xx -0.0481 -H 11 Eigenvector sigma_xx 0.5538 -0.4795 -0.6807 -H 11 Eigenvalue sigma_yy -0.0733 -H 11 Eigenvector sigma_yy 0.7563 -0.0522 0.6521 -H 11 Eigenvalue sigma_zz 0.1168 -H 11 Eigenvector sigma_zz 0.3482 0.8760 -0.3338 - -H 11 Anisotropy: 0.1775 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 11 Eigenvalue sigma_xx ************ -H 11 Eigenvector sigma_xx 0.9754 0.1255 -0.1813 -H 11 Eigenvalue sigma_yy ************ -H 11 Eigenvector sigma_yy 0.2146 -0.7294 0.6496 -H 11 Eigenvalue sigma_zz ************ -H 11 Eigenvector sigma_zz 0.0507 0.6725 0.7384 - -H 11 Anisotropy: ************ - -============ -Atom: H 12 -============ -H 12 Coordinates -6.773 -4.412 3.798 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 12 Eigenvalue sigma_xx ************ -H 12 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -H 12 Eigenvalue sigma_yy ************ -H 12 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -H 12 Eigenvalue sigma_zz ************ -H 12 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 12 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 12 Eigenvalue sigma_xx ************ -H 12 Eigenvector sigma_xx -0.9737 -0.1745 0.1463 -H 12 Eigenvalue sigma_yy ************ -H 12 Eigenvector sigma_yy -0.1359 0.9608 0.2416 -H 12 Eigenvalue sigma_zz ************ -H 12 Eigenvector sigma_zz 0.1827 -0.2154 0.9593 - -H 12 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0096 -0.0208 0.0316 - -0.0607 0.0541 0.0266 - 0.0767 0.0050 0.1115 - -H 12 Isotropic: 0.0584 10^19kg m^-2 s^-2 A^-2 - -H 12 Eigenvalue sigma_xx -0.0351 -H 12 Eigenvector sigma_xx -0.8261 -0.4397 0.3524 -H 12 Eigenvalue sigma_yy 0.0754 -H 12 Eigenvector sigma_yy 0.3937 -0.8978 -0.1973 -H 12 Eigenvalue sigma_zz 0.1349 -H 12 Eigenvector sigma_zz -0.4031 0.0242 -0.9148 - -H 12 Anisotropy: 0.1147 - - J-coupling Diamagnetic - - -0.0193 0.0263 -0.0364 - 0.0381 -0.0232 -0.0250 - -0.0401 -0.0144 -0.0581 - -H 12 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 - -H 12 Eigenvalue sigma_xx 0.0307 -H 12 Eigenvector sigma_xx 0.6981 0.5740 -0.4280 -H 12 Eigenvalue sigma_yy -0.0497 -H 12 Eigenvector sigma_yy 0.4883 -0.8189 -0.3018 -H 12 Eigenvalue sigma_zz -0.0816 -H 12 Eigenvector sigma_zz 0.5237 -0.0017 0.8519 - -H 12 Anisotropy: -0.0721 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 12 Eigenvalue sigma_xx ************ -H 12 Eigenvector sigma_xx 0.9732 0.1778 -0.1458 -H 12 Eigenvalue sigma_yy ************ -H 12 Eigenvector sigma_yy -0.1401 0.9613 0.2370 -H 12 Eigenvalue sigma_zz ************ -H 12 Eigenvector sigma_zz -0.1823 0.2103 -0.9605 - -H 12 Anisotropy: ************ - -============ -Atom: H 13 -============ -H 13 Coordinates -7.862 -2.212 3.945 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 13 Eigenvalue sigma_xx ************ -H 13 Eigenvector sigma_xx 0.8414 0.5347 0.0780 -H 13 Eigenvalue sigma_yy ************ -H 13 Eigenvector sigma_yy -0.5196 0.7609 0.3888 -H 13 Eigenvalue sigma_zz ************ -H 13 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 13 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 13 Eigenvalue sigma_xx ************ -H 13 Eigenvector sigma_xx -0.8542 0.3232 0.4072 -H 13 Eigenvalue sigma_yy ************ -H 13 Eigenvector sigma_yy 0.3411 0.9395 -0.0303 -H 13 Eigenvalue sigma_zz ************ -H 13 Eigenvector sigma_zz 0.3924 -0.1131 0.9128 - -H 13 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0359 -0.0079 0.0408 - -0.0137 0.1087 -0.0018 - 0.0821 -0.0002 0.0965 - -H 13 Isotropic: 0.0564 10^19kg m^-2 s^-2 A^-2 - -H 13 Eigenvalue sigma_xx -0.0606 -H 13 Eigenvector sigma_xx 0.9299 0.0571 -0.3635 -H 13 Eigenvalue sigma_yy 0.1074 -H 13 Eigenvector sigma_yy 0.0754 0.9374 0.3400 -H 13 Eigenvalue sigma_zz 0.1224 -H 13 Eigenvector sigma_zz 0.3601 -0.3436 0.8673 - -H 13 Anisotropy: 0.0990 - - J-coupling Diamagnetic - - 0.0192 0.0155 -0.0431 - 0.0041 -0.0631 -0.0005 - -0.0413 -0.0054 -0.0491 - -H 13 Isotropic: -0.0310 10^19kg m^-2 s^-2 A^-2 - -H 13 Eigenvalue sigma_xx 0.0403 -H 13 Eigenvector sigma_xx 0.8989 0.0972 -0.4273 -H 13 Eigenvalue sigma_yy -0.0636 -H 13 Eigenvector sigma_yy 0.0294 0.9595 0.2802 -H 13 Eigenvalue sigma_zz -0.0697 -H 13 Eigenvector sigma_zz 0.4372 -0.2644 0.8596 - -H 13 Anisotropy: -0.0580 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 13 Eigenvalue sigma_xx ************ -H 13 Eigenvector sigma_xx -0.8561 0.3173 0.4079 -H 13 Eigenvalue sigma_yy ************ -H 13 Eigenvector sigma_yy 0.3350 0.9418 -0.0296 -H 13 Eigenvalue sigma_zz ************ -H 13 Eigenvector sigma_zz 0.3935 -0.1113 0.9126 - -H 13 Anisotropy: ************ - -============ -Atom: H 14 -============ -H 14 Coordinates -6.642 -0.172 3.229 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 14 Eigenvalue sigma_xx ************ -H 14 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -H 14 Eigenvalue sigma_yy ************ -H 14 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 14 Eigenvalue sigma_zz ************ -H 14 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 14 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 14 Eigenvalue sigma_xx ************ -H 14 Eigenvector sigma_xx 0.9462 0.1151 0.3026 -H 14 Eigenvalue sigma_yy ************ -H 14 Eigenvector sigma_yy -0.3038 0.6381 0.7074 -H 14 Eigenvalue sigma_zz ************ -H 14 Eigenvector sigma_zz -0.1117 -0.7613 0.6387 - -H 14 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0951 0.0323 0.0424 - 0.0780 0.1016 -0.0416 - 0.1267 -0.0342 0.1128 - -H 14 Isotropic: 0.0397 10^19kg m^-2 s^-2 A^-2 - -H 14 Eigenvalue sigma_xx 0.1102 -H 14 Eigenvector sigma_xx 0.3745 0.8591 0.3489 -H 14 Eigenvalue sigma_yy -0.1424 -H 14 Eigenvector sigma_yy -0.9052 0.2572 0.3383 -H 14 Eigenvalue sigma_zz 0.1514 -H 14 Eigenvector sigma_zz 0.2009 -0.4425 0.8740 - -H 14 Anisotropy: 0.1675 - - J-coupling Diamagnetic - - 0.0644 -0.0111 -0.0521 - -0.0476 -0.0439 0.0306 - -0.0556 0.0122 -0.0323 - -H 14 Isotropic: -0.0039 10^19kg m^-2 s^-2 A^-2 - -H 14 Eigenvalue sigma_xx -0.0470 -H 14 Eigenvector sigma_xx 0.4345 0.7580 0.4864 -H 14 Eigenvalue sigma_yy -0.0622 -H 14 Eigenvector sigma_yy 0.1889 -0.6048 0.7737 -H 14 Eigenvalue sigma_zz 0.0974 -H 14 Eigenvector sigma_zz -0.8806 0.2443 0.4060 - -H 14 Anisotropy: 0.1520 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 14 Eigenvalue sigma_xx ************ -H 14 Eigenvector sigma_xx 0.9798 0.0834 0.1817 -H 14 Eigenvalue sigma_yy ************ -H 14 Eigenvector sigma_yy -0.1746 0.8000 0.5740 -H 14 Eigenvalue sigma_zz ************ -H 14 Eigenvector sigma_zz -0.0975 -0.5942 0.7984 - -H 14 Anisotropy: ************ - -============ -Atom: H 15 -============ -H 15 Coordinates -4.338 -0.366 2.387 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 15 Eigenvalue sigma_xx ************ -H 15 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 15 Eigenvalue sigma_yy ************ -H 15 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 15 Eigenvalue sigma_zz ************ -H 15 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 15 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 15 Eigenvalue sigma_xx ************ -H 15 Eigenvector sigma_xx 0.9083 0.3562 0.2193 -H 15 Eigenvalue sigma_yy ************ -H 15 Eigenvector sigma_yy -0.4183 0.7732 0.4767 -H 15 Eigenvalue sigma_zz ************ -H 15 Eigenvector sigma_zz 0.0003 -0.5247 0.8513 - -H 15 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.4138 0.1300 0.1474 - 0.2463 0.1506 -0.1518 - 0.5811 -0.1146 0.0505 - -H 15 Isotropic: -0.0709 10^19kg m^-2 s^-2 A^-2 - -H 15 Eigenvalue sigma_xx 0.2009 -H 15 Eigenvector sigma_xx -0.4310 -0.8561 -0.2851 -H 15 Eigenvalue sigma_yy 0.2633 -H 15 Eigenvector sigma_yy 0.3264 -0.4424 0.8353 -H 15 Eigenvalue sigma_zz -0.6770 -H 15 Eigenvector sigma_zz 0.8413 -0.2669 -0.4701 - -H 15 Anisotropy: -0.9091 - - J-coupling Diamagnetic - - 0.2567 -0.0428 -0.1162 - -0.1021 0.0657 0.0930 - -0.1597 0.0622 0.1283 - -H 15 Isotropic: 0.1502 10^19kg m^-2 s^-2 A^-2 - -H 15 Eigenvalue sigma_xx 0.0105 -H 15 Eigenvector sigma_xx -0.1587 0.7289 -0.6660 -H 15 Eigenvalue sigma_yy 0.0615 -H 15 Eigenvector sigma_yy 0.5960 0.6085 0.5239 -H 15 Eigenvalue sigma_zz 0.3787 -H 15 Eigenvector sigma_zz -0.7872 0.3138 0.5310 - -H 15 Anisotropy: 0.3426 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 15 Eigenvalue sigma_xx ************ -H 15 Eigenvector sigma_xx 0.9085 0.3562 0.2184 -H 15 Eigenvalue sigma_yy ************ -H 15 Eigenvector sigma_yy -0.4179 0.7739 0.4759 -H 15 Eigenvalue sigma_zz ************ -H 15 Eigenvector sigma_zz 0.0005 -0.5237 0.8519 - -H 15 Anisotropy: ************ - -============ -Atom: H 16 -============ -H 16 Coordinates 2.894 0.226 0.555 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 16 Eigenvalue sigma_xx ************ -H 16 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -H 16 Eigenvalue sigma_yy ************ -H 16 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -H 16 Eigenvalue sigma_zz ************ -H 16 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 16 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 16 Eigenvalue sigma_xx ************ -H 16 Eigenvector sigma_xx -0.2386 -0.9196 0.3120 -H 16 Eigenvalue sigma_yy ************ -H 16 Eigenvector sigma_yy -0.8285 0.3604 0.4286 -H 16 Eigenvalue sigma_zz ************ -H 16 Eigenvector sigma_zz -0.5066 -0.1562 -0.8479 - -H 16 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1387 -0.0979 0.0577 - 0.0195 0.0070 0.0348 - 0.0099 0.0186 0.0503 - -H 16 Isotropic: -0.0271 10^19kg m^-2 s^-2 A^-2 - -H 16 Eigenvalue sigma_xx 0.0106 -H 16 Eigenvector sigma_xx 0.3094 -0.8899 0.3351 -H 16 Eigenvalue sigma_yy 0.0642 -H 16 Eigenvector sigma_yy 0.0812 0.3758 0.9231 -H 16 Eigenvalue sigma_zz -0.1561 -H 16 Eigenvector sigma_zz -0.9474 -0.2585 0.1885 - -H 16 Anisotropy: -0.1935 - - J-coupling Diamagnetic - - 0.1184 0.0412 -0.0131 - -0.0001 -0.0378 -0.0061 - -0.0226 -0.0105 -0.0578 - -H 16 Isotropic: 0.0076 10^19kg m^-2 s^-2 A^-2 - -H 16 Eigenvalue sigma_xx -0.0388 -H 16 Eigenvector sigma_xx 0.1550 -0.9503 0.2699 -H 16 Eigenvalue sigma_yy -0.0614 -H 16 Eigenvector sigma_yy 0.0628 0.2822 0.9573 -H 16 Eigenvalue sigma_zz 0.1230 -H 16 Eigenvector sigma_zz -0.9859 -0.1314 0.1034 - -H 16 Anisotropy: 0.1731 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 16 Eigenvalue sigma_xx ************ -H 16 Eigenvector sigma_xx -0.2325 -0.9203 0.3145 -H 16 Eigenvalue sigma_yy ************ -H 16 Eigenvector sigma_yy -0.8294 0.3565 0.4301 -H 16 Eigenvalue sigma_zz ************ -H 16 Eigenvector sigma_zz -0.5080 -0.1609 -0.8462 - -H 16 Anisotropy: ************ - -============ -Atom: H 17 -============ -H 17 Coordinates 4.163 1.462 2.208 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 17 Eigenvalue sigma_xx ************ -H 17 Eigenvector sigma_xx 0.8423 0.5334 0.0773 -H 17 Eigenvalue sigma_yy ************ -H 17 Eigenvector sigma_yy -0.5181 0.7618 0.3888 -H 17 Eigenvalue sigma_zz ************ -H 17 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 17 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 17 Eigenvalue sigma_xx ************ -H 17 Eigenvector sigma_xx 0.8308 0.4500 0.3274 -H 17 Eigenvalue sigma_yy ************ -H 17 Eigenvector sigma_yy 0.5556 -0.7042 -0.4420 -H 17 Eigenvalue sigma_zz ************ -H 17 Eigenvector sigma_zz -0.0317 -0.5491 0.8351 - -H 17 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0448 -0.0586 -0.0028 - -0.0201 0.0413 0.0134 - -0.0343 -0.0136 0.0834 - -H 17 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 - -H 17 Eigenvalue sigma_xx 0.0552 -H 17 Eigenvector sigma_xx 0.3241 -0.9222 0.2108 -H 17 Eigenvalue sigma_yy -0.0622 -H 17 Eigenvector sigma_yy -0.9280 -0.3532 -0.1186 -H 17 Eigenvalue sigma_zz 0.0869 -H 17 Eigenvector sigma_zz 0.1838 -0.1572 -0.9703 - -H 17 Anisotropy: 0.0904 - - J-coupling Diamagnetic - - 0.0385 0.0333 0.0196 - 0.0148 -0.0561 0.0019 - 0.0286 0.0071 -0.0783 - -H 17 Isotropic: -0.0319 10^19kg m^-2 s^-2 A^-2 - -H 17 Eigenvalue sigma_xx 0.0490 -H 17 Eigenvector sigma_xx -0.9554 -0.2267 -0.1893 -H 17 Eigenvalue sigma_yy -0.0617 -H 17 Eigenvector sigma_yy 0.2202 -0.9739 0.0553 -H 17 Eigenvalue sigma_zz -0.0831 -H 17 Eigenvector sigma_zz 0.1969 -0.0111 -0.9804 - -H 17 Anisotropy: -0.0767 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 17 Eigenvalue sigma_xx ************ -H 17 Eigenvector sigma_xx 0.8152 0.5213 0.2526 -H 17 Eigenvalue sigma_yy ************ -H 17 Eigenvector sigma_yy -0.5787 0.7145 0.3931 -H 17 Eigenvalue sigma_zz ************ -H 17 Eigenvector sigma_zz 0.0245 -0.4666 0.8841 - -H 17 Anisotropy: ************ - -============ -Atom: H 18 -============ -H 18 Coordinates 2.988 2.804 3.931 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 18 Eigenvalue sigma_xx ************ -H 18 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 18 Eigenvalue sigma_yy ************ -H 18 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 18 Eigenvalue sigma_zz ************ -H 18 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 18 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 18 Eigenvalue sigma_xx ************ -H 18 Eigenvector sigma_xx 0.9752 0.2011 0.0928 -H 18 Eigenvalue sigma_yy ************ -H 18 Eigenvector sigma_yy -0.2211 0.8579 0.4638 -H 18 Eigenvalue sigma_zz ************ -H 18 Eigenvector sigma_zz 0.0136 -0.4728 0.8811 - -H 18 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0171 -0.0485 -0.0260 - -0.0345 0.0012 -0.0109 - -0.0563 -0.0366 0.0536 - -H 18 Isotropic: 0.0239 10^19kg m^-2 s^-2 A^-2 - -H 18 Eigenvalue sigma_xx 0.0437 -H 18 Eigenvector sigma_xx 0.5279 -0.7442 0.4092 -H 18 Eigenvalue sigma_yy -0.0523 -H 18 Eigenvector sigma_yy 0.6325 0.6660 0.3954 -H 18 Eigenvalue sigma_zz 0.0805 -H 18 Eigenvector sigma_zz -0.5668 0.0501 0.8223 - -H 18 Anisotropy: 0.0849 - - J-coupling Diamagnetic - - -0.0189 0.0257 0.0326 - 0.0272 -0.0308 0.0138 - 0.0515 0.0230 -0.0544 - -H 18 Isotropic: -0.0347 10^19kg m^-2 s^-2 A^-2 - -H 18 Eigenvalue sigma_xx 0.0270 -H 18 Eigenvector sigma_xx -0.7259 -0.4874 -0.4853 -H 18 Eigenvalue sigma_yy -0.0487 -H 18 Eigenvector sigma_yy 0.4161 -0.8730 0.2543 -H 18 Eigenvalue sigma_zz -0.0823 -H 18 Eigenvector sigma_zz 0.5476 0.0173 -0.8365 - -H 18 Anisotropy: -0.0715 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 18 Eigenvalue sigma_xx ************ -H 18 Eigenvector sigma_xx 0.9782 0.1929 0.0773 -H 18 Eigenvalue sigma_yy ************ -H 18 Eigenvector sigma_yy -0.2069 0.8697 0.4482 -H 18 Eigenvalue sigma_zz ************ -H 18 Eigenvector sigma_zz 0.0192 -0.4544 0.8906 - -H 18 Anisotropy: ************ - -============ -Atom: H 19 -============ -H 19 Coordinates 0.532 2.896 3.907 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 19 Eigenvalue sigma_xx ************ -H 19 Eigenvector sigma_xx 0.8406 0.5359 0.0785 -H 19 Eigenvalue sigma_yy ************ -H 19 Eigenvector sigma_yy -0.5208 0.7600 0.3888 -H 19 Eigenvalue sigma_zz ************ -H 19 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 19 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 19 Eigenvalue sigma_xx ************ -H 19 Eigenvector sigma_xx 0.9733 0.0515 0.2237 -H 19 Eigenvalue sigma_yy ************ -H 19 Eigenvector sigma_yy -0.1789 -0.4406 0.8797 -H 19 Eigenvalue sigma_zz ************ -H 19 Eigenvector sigma_zz -0.1439 0.8962 0.4196 - -H 19 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0465 -0.0273 -0.0026 - -0.0351 -0.1159 -0.0286 - -0.0459 -0.0931 -0.0108 - -H 19 Isotropic: -0.0267 10^19kg m^-2 s^-2 A^-2 - -H 19 Eigenvalue sigma_xx 0.0150 -H 19 Eigenvector sigma_xx 0.2164 -0.4536 0.8645 -H 19 Eigenvalue sigma_yy 0.0560 -H 19 Eigenvector sigma_yy 0.9574 -0.0749 -0.2790 -H 19 Eigenvalue sigma_zz -0.1512 -H 19 Eigenvector sigma_zz 0.1913 0.8881 0.4180 - -H 19 Anisotropy: -0.1868 - - J-coupling Diamagnetic - - -0.0468 0.0088 0.0215 - 0.0375 0.0490 0.0355 - 0.0527 0.0487 -0.0026 - -H 19 Isotropic: -0.0001 10^19kg m^-2 s^-2 A^-2 - -H 19 Eigenvalue sigma_xx -0.0166 -H 19 Eigenvector sigma_xx 0.4053 -0.5904 0.6980 -H 19 Eigenvalue sigma_yy -0.0679 -H 19 Eigenvector sigma_yy -0.8674 -0.0072 0.4975 -H 19 Eigenvalue sigma_zz 0.0842 -H 19 Eigenvector sigma_zz 0.2887 0.8071 0.5150 - -H 19 Anisotropy: 0.1264 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 19 Eigenvalue sigma_xx ************ -H 19 Eigenvector sigma_xx 0.2769 -0.3781 0.8834 -H 19 Eigenvalue sigma_yy ************ -H 19 Eigenvector sigma_yy -0.9527 -0.2276 0.2012 -H 19 Eigenvalue sigma_zz ************ -H 19 Eigenvector sigma_zz 0.1250 -0.8973 -0.4233 - -H 19 Anisotropy: ************ - -============ -Atom: H 20 -============ -H 20 Coordinates -0.755 1.685 2.202 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 20 Eigenvalue sigma_xx ************ -H 20 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -H 20 Eigenvalue sigma_yy ************ -H 20 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 20 Eigenvalue sigma_zz ************ -H 20 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 20 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 20 Eigenvalue sigma_xx ************ -H 20 Eigenvector sigma_xx 0.8333 0.0373 0.5516 -H 20 Eigenvalue sigma_yy ************ -H 20 Eigenvector sigma_yy 0.3236 -0.8419 -0.4319 -H 20 Eigenvalue sigma_zz ************ -H 20 Eigenvector sigma_zz 0.4482 0.5384 -0.7136 - -H 20 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0049 -0.0976 0.0290 - -0.0838 -0.5542 -0.1196 - -0.0581 -0.3225 -0.1046 - -H 20 Isotropic: -0.2179 10^19kg m^-2 s^-2 A^-2 - -H 20 Eigenvalue sigma_xx -0.0244 -H 20 Eigenvector sigma_xx -0.4422 -0.2799 0.8521 -H 20 Eigenvalue sigma_yy 0.0273 -H 20 Eigenvector sigma_yy 0.8868 -0.2785 0.3688 -H 20 Eigenvalue sigma_zz -0.6568 -H 20 Eigenvector sigma_zz -0.1341 -0.9188 -0.3713 - -H 20 Anisotropy: -0.6582 - - J-coupling Diamagnetic - - 0.0118 0.0158 0.0056 - 0.0870 0.2833 0.0908 - 0.0551 0.1131 0.0986 - -H 20 Isotropic: 0.1312 10^19kg m^-2 s^-2 A^-2 - -H 20 Eigenvalue sigma_xx 0.0001 -H 20 Eigenvector sigma_xx 0.9761 -0.1096 -0.1876 -H 20 Eigenvalue sigma_yy 0.0542 -H 20 Eigenvector sigma_yy -0.1243 0.4266 -0.8959 -H 20 Eigenvalue sigma_zz 0.3393 -H 20 Eigenvector sigma_zz 0.1782 0.8978 0.4028 - -H 20 Anisotropy: 0.3121 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 20 Eigenvalue sigma_xx ************ -H 20 Eigenvector sigma_xx 0.7105 -0.1349 0.6906 -H 20 Eigenvalue sigma_yy ************ -H 20 Eigenvector sigma_yy -0.2852 0.8420 0.4579 -H 20 Eigenvalue sigma_zz ************ -H 20 Eigenvector sigma_zz -0.6433 -0.5223 0.5598 - -H 20 Anisotropy: ************ - -============ -Atom: H 21 -============ -H 21 Coordinates 1.805 -0.130 -2.370 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 21 Eigenvalue sigma_xx ************ -H 21 Eigenvector sigma_xx 0.8410 0.5354 0.0782 -H 21 Eigenvalue sigma_yy ************ -H 21 Eigenvector sigma_yy -0.5203 0.7604 0.3888 -H 21 Eigenvalue sigma_zz ************ -H 21 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 21 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 21 Eigenvalue sigma_xx ************ -H 21 Eigenvector sigma_xx 0.5509 0.6030 -0.5769 -H 21 Eigenvalue sigma_yy ************ -H 21 Eigenvector sigma_yy -0.6827 -0.0720 -0.7272 -H 21 Eigenvalue sigma_zz ************ -H 21 Eigenvector sigma_zz 0.4801 -0.7945 -0.3720 - -H 21 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0036 -0.0607 0.1286 - -0.0209 0.0350 0.0368 - 0.1229 0.0512 -0.0757 - -H 21 Isotropic: -0.0123 10^19kg m^-2 s^-2 A^-2 - -H 21 Eigenvalue sigma_xx 0.0503 -H 21 Eigenvector sigma_xx 0.0379 -0.9545 -0.2956 -H 21 Eigenvalue sigma_yy 0.0968 -H 21 Eigenvector sigma_yy 0.8168 -0.1408 0.5595 -H 21 Eigenvalue sigma_zz -0.1841 -H 21 Eigenvector sigma_zz -0.5757 -0.2627 0.7743 - -H 21 Anisotropy: -0.2577 - - J-coupling Diamagnetic - - 0.0286 0.0237 -0.0663 - 0.0431 -0.0308 -0.0273 - -0.0987 -0.0177 0.0323 - -H 21 Isotropic: 0.0100 10^19kg m^-2 s^-2 A^-2 - -H 21 Eigenvalue sigma_xx -0.0369 -H 21 Eigenvector sigma_xx -0.1699 -0.8592 -0.4827 -H 21 Eigenvalue sigma_yy -0.0562 -H 21 Eigenvector sigma_yy 0.7081 -0.4471 0.5465 -H 21 Eigenvalue sigma_zz 0.1231 -H 21 Eigenvector sigma_zz 0.6853 0.2489 -0.6844 - -H 21 Anisotropy: 0.1697 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 21 Eigenvalue sigma_xx ************ -H 21 Eigenvector sigma_xx -0.0522 -0.4360 0.8984 -H 21 Eigenvalue sigma_yy ************ -H 21 Eigenvector sigma_yy -0.8781 -0.4084 -0.2492 -H 21 Eigenvalue sigma_zz ************ -H 21 Eigenvector sigma_zz 0.4756 -0.8019 -0.3615 - -H 21 Anisotropy: ************ - -============ -Atom: H 22 -============ -H 22 Coordinates 3.466 -1.819 -3.070 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 22 Eigenvalue sigma_xx ************ -H 22 Eigenvector sigma_xx 0.8403 0.5363 0.0787 -H 22 Eigenvalue sigma_yy ************ -H 22 Eigenvector sigma_yy -0.5213 0.7597 0.3888 -H 22 Eigenvalue sigma_zz ************ -H 22 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 22 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 22 Eigenvalue sigma_xx ************ -H 22 Eigenvector sigma_xx -0.0637 -0.2212 -0.9731 -H 22 Eigenvalue sigma_yy ************ -H 22 Eigenvector sigma_yy 0.9885 -0.1480 -0.0310 -H 22 Eigenvalue sigma_zz ************ -H 22 Eigenvector sigma_zz 0.1372 0.9639 -0.2281 - -H 22 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0055 -0.0090 0.0788 - 0.0130 0.0639 -0.0073 - 0.0675 0.0006 0.0150 - -H 22 Isotropic: 0.0281 10^19kg m^-2 s^-2 A^-2 - -H 22 Eigenvalue sigma_xx -0.0631 -H 22 Eigenvector sigma_xx 0.7292 -0.0297 -0.6837 -H 22 Eigenvalue sigma_yy 0.0639 -H 22 Eigenvector sigma_yy 0.0591 0.9981 0.0196 -H 22 Eigenvalue sigma_zz 0.0836 -H 22 Eigenvector sigma_zz 0.6818 -0.0547 0.7295 - -H 22 Anisotropy: 0.0832 - - J-coupling Diamagnetic - - 0.0056 -0.0059 -0.0467 - -0.0034 -0.0568 0.0027 - -0.0612 0.0071 -0.0208 - -H 22 Isotropic: -0.0240 10^19kg m^-2 s^-2 A^-2 - -H 22 Eigenvalue sigma_xx 0.0484 -H 22 Eigenvector sigma_xx -0.7848 0.0634 0.6165 -H 22 Eigenvalue sigma_yy -0.0571 -H 22 Eigenvector sigma_yy -0.1498 -0.9847 -0.0894 -H 22 Eigenvalue sigma_zz -0.0633 -H 22 Eigenvector sigma_zz 0.6014 -0.1625 0.7822 - -H 22 Anisotropy: -0.0589 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 22 Eigenvalue sigma_xx ************ -H 22 Eigenvector sigma_xx 0.1001 0.3100 0.9455 -H 22 Eigenvalue sigma_yy ************ -H 22 Eigenvector sigma_yy 0.9860 -0.1580 -0.0525 -H 22 Eigenvalue sigma_zz ************ -H 22 Eigenvector sigma_zz -0.1331 -0.9375 0.3215 - -H 22 Anisotropy: ************ - -============ -Atom: H 23 -============ -H 23 Coordinates 3.756 -3.881 -1.723 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 23 Eigenvalue sigma_xx ************ -H 23 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 23 Eigenvalue sigma_yy ************ -H 23 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 23 Eigenvalue sigma_zz ************ -H 23 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 23 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 23 Eigenvalue sigma_xx ************ -H 23 Eigenvector sigma_xx 0.8538 0.4207 -0.3067 -H 23 Eigenvalue sigma_yy ************ -H 23 Eigenvector sigma_yy 0.4625 -0.8834 0.0759 -H 23 Eigenvalue sigma_zz ************ -H 23 Eigenvector sigma_zz 0.2390 0.2066 0.9488 - -H 23 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0058 0.0152 0.0575 - 0.0429 0.0187 -0.0171 - 0.0318 -0.0121 0.0629 - -H 23 Isotropic: 0.0253 10^19kg m^-2 s^-2 A^-2 - -H 23 Eigenvalue sigma_xx 0.0354 -H 23 Eigenvector sigma_xx 0.4125 0.8892 -0.1980 -H 23 Eigenvalue sigma_yy -0.0446 -H 23 Eigenvector sigma_yy -0.7974 0.4576 0.3934 -H 23 Eigenvalue sigma_zz 0.0849 -H 23 Eigenvector sigma_zz 0.4404 -0.0044 0.8978 - -H 23 Anisotropy: 0.0895 - - J-coupling Diamagnetic - - 0.0060 -0.0200 -0.0311 - -0.0351 -0.0319 0.0167 - -0.0299 0.0114 -0.0597 - -H 23 Isotropic: -0.0285 10^19kg m^-2 s^-2 A^-2 - -H 23 Eigenvalue sigma_xx 0.0326 -H 23 Eigenvector sigma_xx 0.8355 -0.4304 -0.3416 -H 23 Eigenvalue sigma_yy -0.0462 -H 23 Eigenvector sigma_yy 0.4382 0.8970 -0.0584 -H 23 Eigenvalue sigma_zz -0.0719 -H 23 Eigenvector sigma_zz -0.3316 0.1009 -0.9380 - -H 23 Anisotropy: -0.0651 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 23 Eigenvalue sigma_xx ************ -H 23 Eigenvector sigma_xx -0.9124 -0.3181 0.2575 -H 23 Eigenvalue sigma_yy ************ -H 23 Eigenvector sigma_yy -0.2794 0.9439 0.1763 -H 23 Eigenvalue sigma_zz ************ -H 23 Eigenvector sigma_zz 0.2991 -0.0889 0.9501 - -H 23 Anisotropy: ************ - -============ -Atom: H 24 -============ -H 24 Coordinates 2.362 -4.286 0.239 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 24 Eigenvalue sigma_xx ************ -H 24 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 24 Eigenvalue sigma_yy ************ -H 24 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 24 Eigenvalue sigma_zz ************ -H 24 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 24 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 24 Eigenvalue sigma_xx ************ -H 24 Eigenvector sigma_xx 0.8735 0.4857 0.0335 -H 24 Eigenvalue sigma_yy ************ -H 24 Eigenvector sigma_yy -0.2354 0.4815 -0.8442 -H 24 Eigenvalue sigma_zz ************ -H 24 Eigenvector sigma_zz -0.4262 0.7295 0.5349 - -H 24 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0325 0.0207 0.0417 - 0.0733 -0.0964 -0.0144 - -0.0156 0.0176 0.0415 - -H 24 Isotropic: -0.0291 10^19kg m^-2 s^-2 A^-2 - -H 24 Eigenvalue sigma_xx -0.0105 -H 24 Eigenvector sigma_xx 0.8558 0.4640 -0.2287 -H 24 Eigenvalue sigma_yy 0.0445 -H 24 Eigenvector sigma_yy 0.2152 0.0827 0.9731 -H 24 Eigenvalue sigma_zz -0.1214 -H 24 Eigenvector sigma_zz -0.4704 0.8820 0.0290 - -H 24 Anisotropy: -0.1384 - - J-coupling Diamagnetic - - 0.0201 -0.0347 -0.0091 - -0.0691 0.0423 0.0135 - 0.0146 -0.0033 -0.0575 - -H 24 Isotropic: 0.0016 10^19kg m^-2 s^-2 A^-2 - -H 24 Eigenvalue sigma_xx -0.0211 -H 24 Eigenvector sigma_xx 0.7710 0.6200 0.1453 -H 24 Eigenvalue sigma_yy -0.0583 -H 24 Eigenvector sigma_yy -0.1034 -0.1033 0.9893 -H 24 Eigenvalue sigma_zz 0.0843 -H 24 Eigenvector sigma_zz -0.6283 0.7778 0.0155 - -H 24 Anisotropy: 0.1240 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 24 Eigenvalue sigma_xx ************ -H 24 Eigenvector sigma_xx 0.8732 0.4863 0.0334 -H 24 Eigenvalue sigma_yy ************ -H 24 Eigenvector sigma_yy -0.2258 0.4642 -0.8564 -H 24 Eigenvalue sigma_zz ************ -H 24 Eigenvector sigma_zz -0.4320 0.7403 0.5152 - -H 24 Anisotropy: ************ - -============ -Atom: H 25 -============ -H 25 Coordinates 0.709 -2.589 0.943 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 25 Eigenvalue sigma_xx ************ -H 25 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -H 25 Eigenvalue sigma_yy ************ -H 25 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -H 25 Eigenvalue sigma_zz ************ -H 25 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 25 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 25 Eigenvalue sigma_xx ************ -H 25 Eigenvector sigma_xx 0.7656 0.6358 0.0986 -H 25 Eigenvalue sigma_yy ************ -H 25 Eigenvector sigma_yy 0.6430 -0.7611 -0.0847 -H 25 Eigenvalue sigma_zz ************ -H 25 Eigenvector sigma_zz -0.0212 -0.1283 0.9915 - -H 25 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.3384 0.0918 0.0817 - 0.1828 -0.4146 0.0174 - -0.1120 0.0711 -0.1319 - -H 25 Isotropic: -0.2950 10^19kg m^-2 s^-2 A^-2 - -H 25 Eigenvalue sigma_xx -0.1249 -H 25 Eigenvector sigma_xx 0.0387 0.1687 0.9849 -H 25 Eigenvalue sigma_yy -0.2360 -H 25 Eigenvector sigma_yy 0.8015 0.5834 -0.1314 -H 25 Eigenvalue sigma_zz -0.5241 -H 25 Eigenvector sigma_zz -0.5968 0.7944 -0.1127 - -H 25 Anisotropy: -0.3436 - - J-coupling Diamagnetic - - 0.1916 -0.0978 0.0232 - -0.1521 0.1643 0.0065 - 0.0924 -0.0322 0.0417 - -H 25 Isotropic: 0.1325 10^19kg m^-2 s^-2 A^-2 - -H 25 Eigenvalue sigma_xx 0.0117 -H 25 Eigenvector sigma_xx 0.4911 0.3345 -0.8043 -H 25 Eigenvalue sigma_yy 0.0723 -H 25 Eigenvector sigma_yy 0.4516 0.6918 0.5635 -H 25 Eigenvalue sigma_zz 0.3136 -H 25 Eigenvector sigma_zz 0.7449 -0.6399 0.1886 - -H 25 Anisotropy: 0.2715 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 25 Eigenvalue sigma_xx ************ -H 25 Eigenvector sigma_xx 0.7647 0.6367 0.0997 -H 25 Eigenvalue sigma_yy ************ -H 25 Eigenvector sigma_yy 0.6444 -0.7540 -0.1278 -H 25 Eigenvalue sigma_zz ************ -H 25 Eigenvector sigma_zz 0.0062 -0.1620 0.9868 - -H 25 Anisotropy: ************ - -============ -Atom: H 26 -============ -H 26 Coordinates 1.378 2.562 -0.733 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 26 Eigenvalue sigma_xx ************ -H 26 Eigenvector sigma_xx 0.8413 0.5349 0.0780 -H 26 Eigenvalue sigma_yy ************ -H 26 Eigenvector sigma_yy -0.5197 0.7607 0.3888 -H 26 Eigenvalue sigma_zz ************ -H 26 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 26 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 26 Eigenvalue sigma_xx ************ -H 26 Eigenvector sigma_xx 0.8967 0.4331 -0.0913 -H 26 Eigenvalue sigma_yy ************ -H 26 Eigenvector sigma_yy 0.3679 -0.8439 -0.3905 -H 26 Eigenvalue sigma_zz ************ -H 26 Eigenvector sigma_zz -0.2462 0.3166 -0.9161 - -H 26 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0181 -0.1151 0.1085 - -0.0576 -0.1065 0.0967 - 0.0006 0.0191 0.0783 - -H 26 Isotropic: -0.0033 10^19kg m^-2 s^-2 A^-2 - -H 26 Eigenvalue sigma_xx 0.0531 -H 26 Eigenvector sigma_xx 0.7504 -0.5427 -0.3774 -H 26 Eigenvalue sigma_yy 0.1108 -H 26 Eigenvector sigma_yy -0.4749 -0.0455 -0.8789 -H 26 Eigenvalue sigma_zz -0.1740 -H 26 Eigenvector sigma_zz 0.4598 0.8387 -0.2919 - -H 26 Anisotropy: -0.2560 - - J-coupling Diamagnetic - - 0.0228 0.0665 -0.0475 - 0.0650 0.0642 -0.0325 - -0.0126 0.0016 -0.0564 - -H 26 Isotropic: 0.0102 10^19kg m^-2 s^-2 A^-2 - -H 26 Eigenvalue sigma_xx -0.0202 -H 26 Eigenvector sigma_xx 0.7144 -0.6171 -0.3300 -H 26 Eigenvalue sigma_yy -0.0670 -H 26 Eigenvector sigma_yy 0.3649 -0.0739 0.9281 -H 26 Eigenvalue sigma_zz 0.1177 -H 26 Eigenvector sigma_zz -0.5971 -0.7834 0.1724 - -H 26 Anisotropy: 0.1613 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 26 Eigenvalue sigma_xx ************ -H 26 Eigenvector sigma_xx 0.8966 0.4332 -0.0922 -H 26 Eigenvalue sigma_yy ************ -H 26 Eigenvector sigma_yy 0.3676 -0.8440 -0.3905 -H 26 Eigenvalue sigma_zz ************ -H 26 Eigenvector sigma_zz -0.2470 0.3162 -0.9160 - -H 26 Anisotropy: ************ - -============ -Atom: H 27 -============ -H 27 Coordinates 1.142 4.011 -2.697 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 27 Eigenvalue sigma_xx ************ -H 27 Eigenvector sigma_xx 0.8420 0.5338 0.0775 -H 27 Eigenvalue sigma_yy ************ -H 27 Eigenvector sigma_yy -0.5186 0.7615 0.3888 -H 27 Eigenvalue sigma_zz ************ -H 27 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 27 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 27 Eigenvalue sigma_xx ************ -H 27 Eigenvector sigma_xx 0.8172 -0.4380 0.3746 -H 27 Eigenvalue sigma_yy ************ -H 27 Eigenvector sigma_yy -0.1255 -0.7696 -0.6260 -H 27 Eigenvalue sigma_zz ************ -H 27 Eigenvector sigma_zz 0.5625 0.4646 -0.6839 - -H 27 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0898 -0.0353 0.0683 - -0.0233 -0.0362 0.0471 - 0.0170 0.0379 0.0460 - -H 27 Isotropic: 0.0332 10^19kg m^-2 s^-2 A^-2 - -H 27 Eigenvalue sigma_xx 0.0505 -H 27 Eigenvector sigma_xx 0.4290 -0.5105 -0.7452 -H 27 Eigenvalue sigma_yy -0.0668 -H 27 Eigenvector sigma_yy -0.2776 -0.8596 0.4290 -H 27 Eigenvalue sigma_zz 0.1159 -H 27 Eigenvector sigma_zz -0.8596 0.0228 -0.5105 - -H 27 Anisotropy: 0.1241 - - J-coupling Diamagnetic - - -0.0503 0.0210 -0.0385 - 0.0245 0.0270 -0.0286 - -0.0279 -0.0161 -0.0447 - -H 27 Isotropic: -0.0227 10^19kg m^-2 s^-2 A^-2 - -H 27 Eigenvalue sigma_xx -0.0314 -H 27 Eigenvector sigma_xx -0.5827 0.4780 0.6572 -H 27 Eigenvalue sigma_yy 0.0443 -H 27 Eigenvector sigma_yy -0.3319 -0.8782 0.3444 -H 27 Eigenvalue sigma_zz -0.0809 -H 27 Eigenvector sigma_zz 0.7418 -0.0175 0.6704 - -H 27 Anisotropy: -0.0873 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 27 Eigenvalue sigma_xx ************ -H 27 Eigenvector sigma_xx 0.6984 -0.6430 0.3142 -H 27 Eigenvalue sigma_yy ************ -H 27 Eigenvector sigma_yy -0.2683 -0.6423 -0.7179 -H 27 Eigenvalue sigma_zz ************ -H 27 Eigenvector sigma_zz 0.6635 0.4171 -0.6211 - -H 27 Anisotropy: ************ - -============ -Atom: H 28 -============ -H 28 Coordinates -0.508 3.487 -4.446 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 28 Eigenvalue sigma_xx ************ -H 28 Eigenvector sigma_xx 0.8412 0.5350 0.0781 -H 28 Eigenvalue sigma_yy ************ -H 28 Eigenvector sigma_yy -0.5199 0.7606 0.3888 -H 28 Eigenvalue sigma_zz ************ -H 28 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 28 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 28 Eigenvalue sigma_xx ************ -H 28 Eigenvector sigma_xx -0.0284 -0.9305 0.3651 -H 28 Eigenvalue sigma_yy ************ -H 28 Eigenvector sigma_yy -0.8964 0.1853 0.4027 -H 28 Eigenvalue sigma_zz ************ -H 28 Eigenvector sigma_zz -0.4424 -0.3158 -0.8394 - -H 28 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1338 -0.0087 0.0266 - 0.0004 0.0278 0.0458 - 0.0007 0.0693 0.0014 - -H 28 Isotropic: 0.0543 10^19kg m^-2 s^-2 A^-2 - -H 28 Eigenvalue sigma_xx -0.0454 -H 28 Eigenvector sigma_xx -0.0737 -0.6186 0.7822 -H 28 Eigenvalue sigma_yy 0.0732 -H 28 Eigenvector sigma_yy -0.0842 0.7854 0.6132 -H 28 Eigenvalue sigma_zz 0.1352 -H 28 Eigenvector sigma_zz -0.9937 -0.0206 -0.1100 - -H 28 Anisotropy: 0.1213 - - J-coupling Diamagnetic - - -0.0828 0.0024 -0.0123 - 0.0085 -0.0062 -0.0261 - -0.0220 -0.0358 -0.0056 - -H 28 Isotropic: -0.0315 10^19kg m^-2 s^-2 A^-2 - -H 28 Eigenvalue sigma_xx 0.0274 -H 28 Eigenvector sigma_xx -0.1450 -0.6831 0.7158 -H 28 Eigenvalue sigma_yy -0.0356 -H 28 Eigenvector sigma_yy -0.1573 0.7302 0.6649 -H 28 Eigenvalue sigma_zz -0.0864 -H 28 Eigenvector sigma_zz -0.9769 -0.0162 -0.2133 - -H 28 Anisotropy: -0.0823 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 28 Eigenvalue sigma_xx ************ -H 28 Eigenvector sigma_xx -0.0520 -0.9375 0.3440 -H 28 Eigenvalue sigma_yy ************ -H 28 Eigenvector sigma_yy 0.8959 -0.1960 -0.3987 -H 28 Eigenvalue sigma_zz ************ -H 28 Eigenvector sigma_zz 0.4412 0.2875 0.8501 - -H 28 Anisotropy: ************ - -============ -Atom: H 29 -============ -H 29 Coordinates -1.994 1.542 -4.175 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 29 Eigenvalue sigma_xx ************ -H 29 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -H 29 Eigenvalue sigma_yy ************ -H 29 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -H 29 Eigenvalue sigma_zz ************ -H 29 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 29 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 29 Eigenvalue sigma_xx ************ -H 29 Eigenvector sigma_xx 0.3415 0.4563 0.8217 -H 29 Eigenvalue sigma_yy ************ -H 29 Eigenvector sigma_yy 0.9120 -0.3722 -0.1723 -H 29 Eigenvalue sigma_zz ************ -H 29 Eigenvector sigma_zz 0.2272 0.8083 -0.5432 - -H 29 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1439 0.0206 -0.0388 - 0.0216 0.0807 0.0409 - -0.0562 0.1200 -0.0931 - -H 29 Isotropic: 0.0438 10^19kg m^-2 s^-2 A^-2 - -H 29 Eigenvalue sigma_xx 0.1121 -H 29 Eigenvector sigma_xx -0.0532 0.9254 0.3751 -H 29 Eigenvalue sigma_yy -0.1343 -H 29 Eigenvector sigma_yy 0.1835 -0.3602 0.9146 -H 29 Eigenvalue sigma_zz 0.1537 -H 29 Eigenvector sigma_zz -0.9816 -0.1175 0.1507 - -H 29 Anisotropy: 0.1648 - - J-coupling Diamagnetic - - -0.0676 -0.0164 0.0331 - -0.0020 -0.0179 -0.0214 - 0.0036 -0.0547 0.0673 - -H 29 Isotropic: -0.0061 10^19kg m^-2 s^-2 A^-2 - -H 29 Eigenvalue sigma_xx -0.0323 -H 29 Eigenvector sigma_xx -0.0528 0.9297 0.3646 -H 29 Eigenvalue sigma_yy -0.0704 -H 29 Eigenvector sigma_yy 0.9897 0.0975 -0.1052 -H 29 Eigenvalue sigma_zz 0.0845 -H 29 Eigenvector sigma_zz 0.1334 -0.3552 0.9252 - -H 29 Anisotropy: 0.1359 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 29 Eigenvalue sigma_xx ************ -H 29 Eigenvector sigma_xx 0.3957 0.5798 0.7122 -H 29 Eigenvalue sigma_yy ************ -H 29 Eigenvector sigma_yy 0.9036 -0.3843 -0.1892 -H 29 Eigenvalue sigma_zz ************ -H 29 Eigenvector sigma_zz 0.1640 0.7184 -0.6760 - -H 29 Anisotropy: ************ - -============ -Atom: H 30 -============ -H 30 Coordinates -1.778 0.088 -2.213 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 30 Eigenvalue sigma_xx ************ -H 30 Eigenvector sigma_xx 0.8394 0.5377 0.0793 -H 30 Eigenvalue sigma_yy ************ -H 30 Eigenvector sigma_yy -0.5227 0.7587 0.3887 -H 30 Eigenvalue sigma_zz ************ -H 30 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 - -H 30 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 30 Eigenvalue sigma_xx ************ -H 30 Eigenvector sigma_xx -0.5114 -0.8477 -0.1410 -H 30 Eigenvalue sigma_yy ************ -H 30 Eigenvector sigma_yy -0.1157 0.2305 -0.9662 -H 30 Eigenvalue sigma_zz ************ -H 30 Eigenvector sigma_zz 0.8515 -0.4778 -0.2159 - -H 30 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.2518 -0.0133 -0.0036 - 0.1036 0.1463 0.0938 - -0.1442 0.3672 -0.5785 - -H 30 Isotropic: -0.0601 10^19kg m^-2 s^-2 A^-2 - -H 30 Eigenvalue sigma_xx 0.2042 -H 30 Eigenvector sigma_xx -0.3763 0.8785 0.2943 -H 30 Eigenvalue sigma_yy 0.2688 -H 30 Eigenvector sigma_yy 0.9219 0.3866 0.0248 -H 30 Eigenvalue sigma_zz -0.6533 -H 30 Eigenvector sigma_zz 0.0920 -0.2806 0.9554 - -H 30 Anisotropy: -0.8898 - - J-coupling Diamagnetic - - -0.0082 -0.0145 0.0319 - -0.0111 0.0639 -0.0166 - 0.0100 -0.1011 0.3234 - -H 30 Isotropic: 0.1264 10^19kg m^-2 s^-2 A^-2 - -H 30 Eigenvalue sigma_xx -0.0108 -H 30 Eigenvector sigma_xx 0.9894 0.1401 -0.0374 -H 30 Eigenvalue sigma_yy 0.0523 -H 30 Eigenvector sigma_yy -0.1286 0.9670 0.2198 -H 30 Eigenvalue sigma_zz 0.3377 -H 30 Eigenvector sigma_zz 0.0669 -0.2127 0.9748 - -H 30 Anisotropy: 0.3170 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 30 Eigenvalue sigma_xx ************ -H 30 Eigenvector sigma_xx -0.5113 -0.8477 -0.1412 -H 30 Eigenvalue sigma_yy ************ -H 30 Eigenvector sigma_yy -0.1152 0.2305 -0.9662 -H 30 Eigenvalue sigma_zz ************ -H 30 Eigenvector sigma_zz 0.8517 -0.4777 -0.2155 - -H 30 Anisotropy: ************ - -============ -Atom: H 31 -============ -H 31 Coordinates -12.042 1.053 7.996 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 31 Eigenvalue sigma_xx ************ -H 31 Eigenvector sigma_xx 0.8425 0.5331 0.0772 -H 31 Eigenvalue sigma_yy ************ -H 31 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -H 31 Eigenvalue sigma_zz ************ -H 31 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 31 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 31 Eigenvalue sigma_xx ************ -H 31 Eigenvector sigma_xx -0.3818 0.8601 0.3384 -H 31 Eigenvalue sigma_yy ************ -H 31 Eigenvector sigma_yy 0.8414 0.4749 -0.2579 -H 31 Eigenvalue sigma_zz ************ -H 31 Eigenvector sigma_zz 0.3825 -0.1862 0.9050 - -H 31 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0599 -0.0033 -0.0034 - -0.0010 0.0785 0.0062 - -0.0109 0.0147 0.0016 - -H 31 Isotropic: 0.0467 10^19kg m^-2 s^-2 A^-2 - -H 31 Eigenvalue sigma_xx -0.0005 -H 31 Eigenvector sigma_xx 0.1121 -0.1271 0.9855 -H 31 Eigenvalue sigma_yy 0.0602 -H 31 Eigenvector sigma_yy -0.9817 -0.1681 0.0900 -H 31 Eigenvalue sigma_zz 0.0803 -H 31 Eigenvector sigma_zz 0.1542 -0.9775 -0.1436 - -H 31 Anisotropy: 0.0505 - - J-coupling Diamagnetic - - -0.0415 -0.0003 0.0049 - 0.0005 -0.0567 -0.0033 - 0.0016 -0.0047 -0.0042 - -H 31 Isotropic: -0.0342 10^19kg m^-2 s^-2 A^-2 - -H 31 Eigenvalue sigma_xx -0.0037 -H 31 Eigenvector sigma_xx 0.0853 -0.0748 0.9935 -H 31 Eigenvalue sigma_yy -0.0418 -H 31 Eigenvector sigma_yy -0.9961 -0.0273 0.0835 -H 31 Eigenvalue sigma_zz -0.0570 -H 31 Eigenvector sigma_zz 0.0209 -0.9968 -0.0768 - -H 31 Anisotropy: -0.0343 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 31 Eigenvalue sigma_xx ************ -H 31 Eigenvector sigma_xx -0.3747 0.8649 0.3341 -H 31 Eigenvalue sigma_yy ************ -H 31 Eigenvector sigma_yy 0.8403 0.4691 -0.2718 -H 31 Eigenvalue sigma_zz ************ -H 31 Eigenvector sigma_zz 0.3918 -0.1789 0.9025 - -H 31 Anisotropy: ************ - -============ -Atom: H 32 -============ -H 32 Coordinates -12.339 -1.072 9.213 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 32 Eigenvalue sigma_xx ************ -H 32 Eigenvector sigma_xx 0.8422 0.5336 0.0774 -H 32 Eigenvalue sigma_yy ************ -H 32 Eigenvector sigma_yy -0.5183 0.7617 0.3888 -H 32 Eigenvalue sigma_zz ************ -H 32 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 32 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 32 Eigenvalue sigma_xx ************ -H 32 Eigenvector sigma_xx 0.1614 0.9434 0.2897 -H 32 Eigenvalue sigma_yy ************ -H 32 Eigenvector sigma_yy -0.7687 -0.0639 0.6364 -H 32 Eigenvalue sigma_zz ************ -H 32 Eigenvector sigma_zz 0.6189 -0.3254 0.7149 - -H 32 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0730 -0.0022 -0.0224 - -0.0011 0.0824 -0.0100 - -0.0227 0.0156 -0.0392 - -H 32 Isotropic: 0.0387 10^19kg m^-2 s^-2 A^-2 - -H 32 Eigenvalue sigma_xx -0.0436 -H 32 Eigenvector sigma_xx 0.1898 -0.0193 0.9816 -H 32 Eigenvalue sigma_yy 0.0766 -H 32 Eigenvector sigma_yy -0.9221 -0.3470 0.1715 -H 32 Eigenvalue sigma_zz 0.0833 -H 32 Eigenvector sigma_zz 0.3373 -0.9377 -0.0837 - -H 32 Anisotropy: 0.0668 - - J-coupling Diamagnetic - - -0.0476 -0.0003 0.0215 - -0.0008 -0.0526 0.0072 - 0.0022 -0.0011 0.0253 - -H 32 Isotropic: -0.0249 10^19kg m^-2 s^-2 A^-2 - -H 32 Eigenvalue sigma_xx 0.0273 -H 32 Eigenvector sigma_xx 0.1563 0.0366 0.9870 -H 32 Eigenvalue sigma_yy -0.0492 -H 32 Eigenvector sigma_yy 0.9490 -0.2826 -0.1398 -H 32 Eigenvalue sigma_zz -0.0530 -H 32 Eigenvector sigma_zz 0.2738 0.9585 -0.0789 - -H 32 Anisotropy: -0.0420 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 32 Eigenvalue sigma_xx ************ -H 32 Eigenvector sigma_xx 0.1642 0.9434 0.2881 -H 32 Eigenvalue sigma_yy ************ -H 32 Eigenvector sigma_yy -0.7276 -0.0814 0.6811 -H 32 Eigenvalue sigma_zz ************ -H 32 Eigenvector sigma_zz 0.6660 -0.3215 0.6731 - -H 32 Anisotropy: ************ - -============ -Atom: H 33 -============ -H 33 Coordinates -10.592 -1.854 10.753 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 33 Eigenvalue sigma_xx ************ -H 33 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 33 Eigenvalue sigma_yy ************ -H 33 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 33 Eigenvalue sigma_zz ************ -H 33 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 33 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 33 Eigenvalue sigma_xx ************ -H 33 Eigenvector sigma_xx -0.5212 -0.7902 -0.3224 -H 33 Eigenvalue sigma_yy ************ -H 33 Eigenvector sigma_yy -0.4388 0.5721 -0.6929 -H 33 Eigenvalue sigma_zz ************ -H 33 Eigenvector sigma_zz 0.7320 -0.2196 -0.6450 - -H 33 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0578 -0.0041 0.0303 - 0.0078 0.0442 -0.0368 - -0.0005 0.0139 -0.0839 - -H 33 Isotropic: 0.0060 10^19kg m^-2 s^-2 A^-2 - -H 33 Eigenvalue sigma_xx 0.0452 -H 33 Eigenvector sigma_xx -0.0376 0.9950 -0.0928 -H 33 Eigenvalue sigma_yy 0.0594 -H 33 Eigenvector sigma_yy 0.9939 0.0469 0.0997 -H 33 Eigenvalue sigma_zz -0.0865 -H 33 Eigenvector sigma_zz -0.1035 0.0885 0.9907 - -H 33 Anisotropy: -0.1388 - - J-coupling Diamagnetic - - -0.0224 -0.0025 -0.0162 - -0.0071 -0.0154 0.0239 - -0.0185 0.0039 0.0500 - -H 33 Isotropic: 0.0041 10^19kg m^-2 s^-2 A^-2 - -H 33 Eigenvalue sigma_xx -0.0181 -H 33 Eigenvector sigma_xx 0.1357 -0.9634 0.2313 -H 33 Eigenvalue sigma_yy -0.0267 -H 33 Eigenvector sigma_yy -0.9660 -0.1805 -0.1853 -H 33 Eigenvalue sigma_zz 0.0569 -H 33 Eigenvector sigma_zz -0.2203 0.1982 0.9551 - -H 33 Anisotropy: 0.0793 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 33 Eigenvalue sigma_xx ************ -H 33 Eigenvector sigma_xx 0.5300 0.7833 0.3249 -H 33 Eigenvalue sigma_yy ************ -H 33 Eigenvector sigma_yy 0.3600 -0.5548 0.7501 -H 33 Eigenvalue sigma_zz ************ -H 33 Eigenvector sigma_zz 0.7678 -0.2806 -0.5760 - -H 33 Anisotropy: ************ - -============ -Atom: H 34 -============ -H 34 Coordinates -8.597 -0.492 11.163 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 34 Eigenvalue sigma_xx ************ -H 34 Eigenvector sigma_xx 0.8427 0.5329 0.0771 -H 34 Eigenvalue sigma_yy ************ -H 34 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 34 Eigenvalue sigma_zz ************ -H 34 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 34 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 34 Eigenvalue sigma_xx ************ -H 34 Eigenvector sigma_xx 0.9153 0.3926 -0.0897 -H 34 Eigenvalue sigma_yy ************ -H 34 Eigenvector sigma_yy -0.2871 0.4799 -0.8290 -H 34 Eigenvalue sigma_zz ************ -H 34 Eigenvector sigma_zz -0.2824 0.7846 0.5520 - -H 34 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0322 -0.0171 0.0736 - 0.0077 0.0427 -0.0063 - 0.0351 0.0262 -0.0467 - -H 34 Isotropic: 0.0094 10^19kg m^-2 s^-2 A^-2 - -H 34 Eigenvalue sigma_xx 0.0437 -H 34 Eigenvector sigma_xx 0.0621 -0.9954 -0.0724 -H 34 Eigenvalue sigma_yy 0.0599 -H 34 Eigenvector sigma_yy 0.8898 0.0223 0.4557 -H 34 Eigenvalue sigma_zz -0.0754 -H 34 Eigenvector sigma_zz -0.4521 -0.0927 0.8872 - -H 34 Anisotropy: -0.1272 - - J-coupling Diamagnetic - - -0.0052 0.0049 -0.0492 - -0.0011 -0.0230 0.0039 - -0.0365 -0.0055 0.0248 - -H 34 Isotropic: -0.0012 10^19kg m^-2 s^-2 A^-2 - -H 34 Eigenvalue sigma_xx -0.0230 -H 34 Eigenvector sigma_xx -0.0581 -0.9959 -0.0687 -H 34 Eigenvalue sigma_yy -0.0357 -H 34 Eigenvector sigma_yy 0.8135 -0.0871 0.5750 -H 34 Eigenvalue sigma_zz 0.0552 -H 34 Eigenvector sigma_zz -0.5786 -0.0225 0.8153 - -H 34 Anisotropy: 0.0845 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 34 Eigenvalue sigma_xx ************ -H 34 Eigenvector sigma_xx 0.9118 0.3997 -0.0946 -H 34 Eigenvalue sigma_yy ************ -H 34 Eigenvector sigma_yy -0.2849 0.4495 -0.8466 -H 34 Eigenvalue sigma_zz ************ -H 34 Eigenvector sigma_zz -0.2959 0.7989 0.5237 - -H 34 Anisotropy: ************ - -============ -Atom: H 35 -============ -H 35 Coordinates -8.297 1.646 9.999 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 35 Eigenvalue sigma_xx ************ -H 35 Eigenvector sigma_xx 0.8425 0.5331 0.0772 -H 35 Eigenvalue sigma_yy ************ -H 35 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -H 35 Eigenvalue sigma_zz ************ -H 35 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 35 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 35 Eigenvalue sigma_xx ************ -H 35 Eigenvector sigma_xx 0.9475 0.2259 -0.2263 -H 35 Eigenvalue sigma_yy ************ -H 35 Eigenvector sigma_yy 0.2601 -0.9562 0.1345 -H 35 Eigenvalue sigma_zz ************ -H 35 Eigenvector sigma_zz 0.1860 0.1863 0.9647 - -H 35 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0633 -0.0130 0.0528 - -0.0025 0.0621 0.0175 - 0.0399 0.0214 -0.0030 - -H 35 Isotropic: 0.0408 10^19kg m^-2 s^-2 A^-2 - -H 35 Eigenvalue sigma_xx -0.0314 -H 35 Eigenvector sigma_xx -0.4431 -0.2176 0.8697 -H 35 Eigenvalue sigma_yy 0.0665 -H 35 Eigenvector sigma_yy -0.1827 0.9717 0.1500 -H 35 Eigenvalue sigma_zz 0.0874 -H 35 Eigenvector sigma_zz -0.8777 -0.0924 -0.4703 - -H 35 Anisotropy: 0.0698 - - J-coupling Diamagnetic - - -0.0409 0.0066 -0.0386 - 0.0071 -0.0423 -0.0133 - -0.0364 -0.0072 -0.0001 - -H 35 Isotropic: -0.0278 10^19kg m^-2 s^-2 A^-2 - -H 35 Eigenvalue sigma_xx 0.0244 -H 35 Eigenvector sigma_xx -0.5036 -0.1810 0.8448 -H 35 Eigenvalue sigma_yy -0.0445 -H 35 Eigenvector sigma_yy -0.0607 0.9828 0.1744 -H 35 Eigenvalue sigma_zz -0.0632 -H 35 Eigenvector sigma_zz -0.8618 0.0365 -0.5059 - -H 35 Anisotropy: -0.0532 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 35 Eigenvalue sigma_xx ************ -H 35 Eigenvector sigma_xx 0.9469 0.2278 -0.2269 -H 35 Eigenvalue sigma_yy ************ -H 35 Eigenvector sigma_yy 0.2647 -0.9530 0.1478 -H 35 Eigenvalue sigma_zz ************ -H 35 Eigenvector sigma_zz 0.1826 0.2000 0.9626 - -H 35 Anisotropy: ************ - -============ -Atom: H 36 -============ -H 36 Coordinates -10.118 1.107 5.930 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 36 Eigenvalue sigma_xx ************ -H 36 Eigenvector sigma_xx 0.8439 0.5311 0.0763 -H 36 Eigenvalue sigma_yy ************ -H 36 Eigenvector sigma_yy -0.5156 0.7635 0.3889 -H 36 Eigenvalue sigma_zz ************ -H 36 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 - -H 36 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 36 Eigenvalue sigma_xx ************ -H 36 Eigenvector sigma_xx -0.9747 0.0523 0.2175 -H 36 Eigenvalue sigma_yy ************ -H 36 Eigenvector sigma_yy 0.0837 0.9869 0.1379 -H 36 Eigenvalue sigma_zz ************ -H 36 Eigenvector sigma_zz 0.2074 -0.1526 0.9663 - -H 36 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0165 -0.0012 0.0098 - -0.0069 0.0596 0.0067 - 0.0242 -0.0005 0.0257 - -H 36 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 - -H 36 Eigenvalue sigma_xx 0.0030 -H 36 Eigenvector sigma_xx 0.7903 0.0896 -0.6061 -H 36 Eigenvalue sigma_yy 0.0387 -H 36 Eigenvector sigma_yy 0.6085 0.0012 0.7936 -H 36 Eigenvalue sigma_zz 0.0601 -H 36 Eigenvector sigma_zz -0.0718 0.9960 0.0535 - -H 36 Anisotropy: 0.0392 - - J-coupling Diamagnetic - - -0.0130 0.0000 -0.0077 - 0.0074 -0.0418 -0.0044 - -0.0148 0.0011 -0.0124 - -H 36 Isotropic: -0.0224 10^19kg m^-2 s^-2 A^-2 - -H 36 Eigenvalue sigma_xx -0.0011 -H 36 Eigenvector sigma_xx -0.6983 -0.0920 0.7099 -H 36 Eigenvalue sigma_yy -0.0238 -H 36 Eigenvector sigma_yy 0.7052 0.0819 0.7043 -H 36 Eigenvalue sigma_zz -0.0423 -H 36 Eigenvector sigma_zz -0.1229 0.9924 0.0077 - -H 36 Anisotropy: -0.0298 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 36 Eigenvalue sigma_xx ************ -H 36 Eigenvector sigma_xx -0.9746 0.0532 0.2176 -H 36 Eigenvalue sigma_yy ************ -H 36 Eigenvector sigma_yy 0.0851 0.9865 0.1399 -H 36 Eigenvalue sigma_zz ************ -H 36 Eigenvector sigma_zz 0.2073 -0.1548 0.9660 - -H 36 Anisotropy: ************ - -============ -Atom: H 37 -============ -H 37 Coordinates -11.164 1.238 3.699 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 37 Eigenvalue sigma_xx ************ -H 37 Eigenvector sigma_xx 0.8416 0.5344 0.0778 -H 37 Eigenvalue sigma_yy ************ -H 37 Eigenvector sigma_yy -0.5192 0.7611 0.3888 -H 37 Eigenvalue sigma_zz ************ -H 37 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 37 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 37 Eigenvalue sigma_xx ************ -H 37 Eigenvector sigma_xx -0.9741 -0.0176 0.2252 -H 37 Eigenvalue sigma_yy ************ -H 37 Eigenvector sigma_yy 0.1261 0.7847 0.6069 -H 37 Eigenvalue sigma_zz ************ -H 37 Eigenvector sigma_zz 0.1874 -0.6196 0.7622 - -H 37 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0204 -0.0049 0.0031 - -0.0077 0.0531 0.0065 - -0.0092 -0.0034 0.0613 - -H 37 Isotropic: 0.0313 10^19kg m^-2 s^-2 A^-2 - -H 37 Eigenvalue sigma_xx -0.0211 -H 37 Eigenvector sigma_xx -0.9958 -0.0839 -0.0353 -H 37 Eigenvalue sigma_yy 0.0533 -H 37 Eigenvector sigma_yy -0.0744 0.9737 -0.2155 -H 37 Eigenvalue sigma_zz 0.0618 -H 37 Eigenvector sigma_zz -0.0524 0.2120 0.9759 - -H 37 Anisotropy: 0.0457 - - J-coupling Diamagnetic - - 0.0155 0.0010 -0.0002 - 0.0080 -0.0425 -0.0015 - 0.0128 0.0010 -0.0420 - -H 37 Isotropic: -0.0230 10^19kg m^-2 s^-2 A^-2 - -H 37 Eigenvalue sigma_xx 0.0165 -H 37 Eigenvector sigma_xx -0.9915 -0.0754 -0.1063 -H 37 Eigenvalue sigma_yy -0.0420 -H 37 Eigenvector sigma_yy -0.0307 -0.6574 0.7529 -H 37 Eigenvalue sigma_zz -0.0434 -H 37 Eigenvector sigma_zz -0.1267 0.7498 0.6494 - -H 37 Anisotropy: -0.0307 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 37 Eigenvalue sigma_xx ************ -H 37 Eigenvector sigma_xx -0.9741 -0.0168 0.2253 -H 37 Eigenvalue sigma_yy ************ -H 37 Eigenvector sigma_yy -0.1253 -0.7898 -0.6004 -H 37 Eigenvalue sigma_zz ************ -H 37 Eigenvector sigma_zz -0.1880 0.6131 -0.7673 - -H 37 Anisotropy: ************ - -============ -Atom: H 38 -============ -H 38 Coordinates -12.380 3.265 3.019 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 38 Eigenvalue sigma_xx ************ -H 38 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -H 38 Eigenvalue sigma_yy ************ -H 38 Eigenvector sigma_yy -0.5167 0.7628 0.3888 -H 38 Eigenvalue sigma_zz ************ -H 38 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -H 38 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 38 Eigenvalue sigma_xx ************ -H 38 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 -H 38 Eigenvalue sigma_yy ************ -H 38 Eigenvector sigma_yy -0.4443 0.8076 0.3879 -H 38 Eigenvalue sigma_zz ************ -H 38 Eigenvector sigma_zz 0.1913 -0.3375 0.9217 - -H 38 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0081 -0.0133 0.0027 - -0.0037 0.0398 0.0068 - -0.0270 -0.0025 0.0793 - -H 38 Isotropic: 0.0370 10^19kg m^-2 s^-2 A^-2 - -H 38 Eigenvalue sigma_xx -0.0111 -H 38 Eigenvector sigma_xx -0.9790 -0.1586 -0.1282 -H 38 Eigenvalue sigma_yy 0.0409 -H 38 Eigenvector sigma_yy -0.1461 0.9840 -0.1018 -H 38 Eigenvalue sigma_zz 0.0813 -H 38 Eigenvector sigma_zz -0.1423 0.0810 0.9865 - -H 38 Anisotropy: 0.0664 - - J-coupling Diamagnetic - - 0.0045 0.0055 0.0053 - 0.0025 -0.0464 0.0011 - 0.0301 0.0015 -0.0706 - -H 38 Isotropic: -0.0375 10^19kg m^-2 s^-2 A^-2 - -H 38 Eigenvalue sigma_xx 0.0088 -H 38 Eigenvector sigma_xx -0.9728 -0.0760 -0.2187 -H 38 Eigenvalue sigma_yy -0.0467 -H 38 Eigenvector sigma_yy 0.0773 -0.9970 0.0024 -H 38 Eigenvalue sigma_zz -0.0745 -H 38 Eigenvector sigma_zz 0.2182 0.0146 -0.9758 - -H 38 Anisotropy: -0.0556 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 38 Eigenvalue sigma_xx ************ -H 38 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 -H 38 Eigenvalue sigma_yy ************ -H 38 Eigenvector sigma_yy -0.4443 0.8076 0.3879 -H 38 Eigenvalue sigma_zz ************ -H 38 Eigenvector sigma_zz 0.1913 -0.3375 0.9217 - -H 38 Anisotropy: ************ - -============ -Atom: H 39 -============ -H 39 Coordinates -12.627 5.141 4.594 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 39 Eigenvalue sigma_xx ************ -H 39 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -H 39 Eigenvalue sigma_yy ************ -H 39 Eigenvector sigma_yy -0.5172 0.7624 0.3888 -H 39 Eigenvalue sigma_zz ************ -H 39 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 39 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 39 Eigenvalue sigma_xx ************ -H 39 Eigenvector sigma_xx 0.4682 0.8820 0.0538 -H 39 Eigenvalue sigma_yy ************ -H 39 Eigenvector sigma_yy -0.8340 0.4209 0.3567 -H 39 Eigenvalue sigma_zz ************ -H 39 Eigenvector sigma_zz 0.2920 -0.2119 0.9326 - -H 39 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0186 -0.0054 -0.0026 - 0.0049 0.0461 0.0047 - -0.0187 0.0016 0.0638 - -H 39 Isotropic: 0.0428 10^19kg m^-2 s^-2 A^-2 - -H 39 Eigenvalue sigma_xx 0.0162 -H 39 Eigenvector sigma_xx -0.9755 0.0153 -0.2194 -H 39 Eigenvalue sigma_yy 0.0456 -H 39 Eigenvector sigma_yy 0.0478 0.9884 -0.1438 -H 39 Eigenvalue sigma_zz 0.0667 -H 39 Eigenvector sigma_zz -0.2147 0.1508 0.9650 - -H 39 Anisotropy: 0.0358 - - J-coupling Diamagnetic - - -0.0187 -0.0005 0.0074 - -0.0078 -0.0442 0.0007 - 0.0187 -0.0012 -0.0545 - -H 39 Isotropic: -0.0391 10^19kg m^-2 s^-2 A^-2 - -H 39 Eigenvalue sigma_xx -0.0139 -H 39 Eigenvector sigma_xx -0.9435 0.1315 -0.3042 -H 39 Eigenvalue sigma_yy -0.0446 -H 39 Eigenvector sigma_yy 0.1017 0.9885 0.1116 -H 39 Eigenvalue sigma_zz -0.0588 -H 39 Eigenvector sigma_zz -0.3154 -0.0744 0.9460 - -H 39 Anisotropy: -0.0295 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 39 Eigenvalue sigma_xx ************ -H 39 Eigenvector sigma_xx 0.4365 0.8962 0.0793 -H 39 Eigenvalue sigma_yy ************ -H 39 Eigenvector sigma_yy -0.8534 0.3846 0.3518 -H 39 Eigenvalue sigma_zz ************ -H 39 Eigenvector sigma_zz 0.2848 -0.2212 0.9327 - -H 39 Anisotropy: ************ - -============ -Atom: H 40 -============ -H 40 Coordinates -11.613 5.006 6.834 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 40 Eigenvalue sigma_xx ************ -H 40 Eigenvector sigma_xx 0.8425 0.5331 0.0772 -H 40 Eigenvalue sigma_yy ************ -H 40 Eigenvector sigma_yy -0.5178 0.7620 0.3888 -H 40 Eigenvalue sigma_zz ************ -H 40 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 40 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 40 Eigenvalue sigma_xx ************ -H 40 Eigenvector sigma_xx 0.4802 0.6261 0.6143 -H 40 Eigenvalue sigma_yy ************ -H 40 Eigenvector sigma_yy 0.8562 -0.4869 -0.1729 -H 40 Eigenvalue sigma_zz ************ -H 40 Eigenvector sigma_zz -0.1908 -0.6090 0.7699 - -H 40 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0566 -0.0034 0.0013 - 0.0030 0.0661 -0.0012 - 0.0049 0.0022 0.0348 - -H 40 Isotropic: 0.0525 10^19kg m^-2 s^-2 A^-2 - -H 40 Eigenvalue sigma_xx 0.0344 -H 40 Eigenvector sigma_xx -0.1392 -0.0167 0.9901 -H 40 Eigenvalue sigma_yy 0.0570 -H 40 Eigenvector sigma_yy 0.9902 0.0118 0.1394 -H 40 Eigenvalue sigma_zz 0.0661 -H 40 Eigenvector sigma_zz -0.0140 0.9998 0.0149 - -H 40 Anisotropy: 0.0204 - - J-coupling Diamagnetic - - -0.0458 0.0005 0.0010 - -0.0048 -0.0513 0.0032 - -0.0055 0.0010 -0.0289 - -H 40 Isotropic: -0.0420 10^19kg m^-2 s^-2 A^-2 - -H 40 Eigenvalue sigma_xx -0.0284 -H 40 Eigenvector sigma_xx -0.1404 0.1032 0.9847 -H 40 Eigenvalue sigma_yy -0.0455 -H 40 Eigenvector sigma_yy -0.9434 0.2878 -0.1647 -H 40 Eigenvalue sigma_zz -0.0521 -H 40 Eigenvector sigma_zz -0.3004 -0.9521 0.0569 - -H 40 Anisotropy: -0.0151 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 40 Eigenvalue sigma_xx ************ -H 40 Eigenvector sigma_xx 0.8611 -0.4810 -0.1649 -H 40 Eigenvalue sigma_yy ************ -H 40 Eigenvector sigma_yy 0.4690 0.6260 0.6231 -H 40 Eigenvalue sigma_zz ************ -H 40 Eigenvector sigma_zz -0.1965 -0.6138 0.7646 - -H 40 Anisotropy: ************ - -============ -Atom: H 41 -============ -H 41 Coordinates -7.949 1.036 7.252 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 41 Eigenvalue sigma_xx ************ -H 41 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 41 Eigenvalue sigma_yy ************ -H 41 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 41 Eigenvalue sigma_zz ************ -H 41 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 41 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 41 Eigenvalue sigma_xx ************ -H 41 Eigenvector sigma_xx -0.9651 -0.1102 0.2377 -H 41 Eigenvalue sigma_yy ************ -H 41 Eigenvector sigma_yy 0.1474 -0.9784 0.1450 -H 41 Eigenvalue sigma_zz ************ -H 41 Eigenvector sigma_zz -0.2166 -0.1750 -0.9604 - -H 41 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0305 0.0043 0.0359 - -0.0051 0.0692 0.0092 - 0.0547 -0.0005 0.0136 - -H 41 Isotropic: 0.0378 10^19kg m^-2 s^-2 A^-2 - -H 41 Eigenvalue sigma_xx -0.0241 -H 41 Eigenvector sigma_xx -0.6380 -0.0382 0.7691 -H 41 Eigenvalue sigma_yy 0.0662 -H 41 Eigenvector sigma_yy 0.6246 -0.6099 0.4878 -H 41 Eigenvalue sigma_zz 0.0713 -H 41 Eigenvector sigma_zz 0.4504 0.7915 0.4130 - -H 41 Anisotropy: 0.0502 - - J-coupling Diamagnetic - - -0.0246 -0.0037 -0.0308 - 0.0075 -0.0484 -0.0085 - -0.0348 0.0010 -0.0018 - -H 41 Isotropic: -0.0249 10^19kg m^-2 s^-2 A^-2 - -H 41 Eigenvalue sigma_xx 0.0218 -H 41 Eigenvector sigma_xx -0.5785 -0.0589 0.8135 -H 41 Eigenvalue sigma_yy -0.0476 -H 41 Eigenvector sigma_yy 0.7143 -0.5182 0.4704 -H 41 Eigenvalue sigma_zz -0.0490 -H 41 Eigenvector sigma_zz 0.3939 0.8532 0.3418 - -H 41 Anisotropy: -0.0361 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 41 Eigenvalue sigma_xx ************ -H 41 Eigenvector sigma_xx 0.9570 0.1521 -0.2471 -H 41 Eigenvalue sigma_yy ************ -H 41 Eigenvector sigma_yy 0.2422 -0.8877 0.3915 -H 41 Eigenvalue sigma_zz ************ -H 41 Eigenvector sigma_zz 0.1598 0.4345 0.8864 - -H 41 Anisotropy: ************ - -============ -Atom: H 42 -============ -H 42 Coordinates -5.645 1.222 6.448 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 42 Eigenvalue sigma_xx ************ -H 42 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 42 Eigenvalue sigma_yy ************ -H 42 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -H 42 Eigenvalue sigma_zz ************ -H 42 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 42 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 42 Eigenvalue sigma_xx ************ -H 42 Eigenvector sigma_xx 0.9680 0.2262 -0.1084 -H 42 Eigenvalue sigma_yy ************ -H 42 Eigenvector sigma_yy -0.1887 0.9414 0.2796 -H 42 Eigenvalue sigma_zz ************ -H 42 Eigenvector sigma_zz 0.1653 -0.2502 0.9540 - -H 42 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0053 0.0094 0.0272 - 0.0042 0.0329 0.0008 - 0.0852 -0.0207 -0.0112 - -H 42 Isotropic: 0.0090 10^19kg m^-2 s^-2 A^-2 - -H 42 Eigenvalue sigma_xx 0.0344 -H 42 Eigenvector sigma_xx -0.1343 -0.9896 0.0509 -H 42 Eigenvalue sigma_yy 0.0539 -H 42 Eigenvector sigma_yy 0.7504 -0.0680 0.6575 -H 42 Eigenvalue sigma_zz -0.0613 -H 42 Eigenvector sigma_zz -0.6472 0.1265 0.7517 - -H 42 Anisotropy: -0.1054 - - J-coupling Diamagnetic - - -0.0097 -0.0047 -0.0266 - 0.0030 -0.0182 -0.0049 - -0.0399 0.0081 0.0256 - -H 42 Isotropic: -0.0008 10^19kg m^-2 s^-2 A^-2 - -H 42 Eigenvalue sigma_xx -0.0183 -H 42 Eigenvector sigma_xx 0.0233 0.9995 -0.0198 -H 42 Eigenvalue sigma_yy -0.0297 -H 42 Eigenvector sigma_yy -0.8566 0.0097 -0.5159 -H 42 Eigenvalue sigma_zz 0.0456 -H 42 Eigenvector sigma_zz -0.5154 0.0290 0.8564 - -H 42 Anisotropy: 0.0696 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 42 Eigenvalue sigma_xx ************ -H 42 Eigenvector sigma_xx 0.9664 0.2337 -0.1065 -H 42 Eigenvalue sigma_yy ************ -H 42 Eigenvector sigma_yy -0.1968 0.9404 0.2774 -H 42 Eigenvalue sigma_zz ************ -H 42 Eigenvector sigma_zz 0.1650 -0.2471 0.9548 - -H 42 Anisotropy: ************ - -============ -Atom: H 43 -============ -H 43 Coordinates -4.556 3.422 6.301 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 43 Eigenvalue sigma_xx ************ -H 43 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -H 43 Eigenvalue sigma_yy ************ -H 43 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -H 43 Eigenvalue sigma_zz ************ -H 43 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 43 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 43 Eigenvalue sigma_xx ************ -H 43 Eigenvector sigma_xx 0.7540 0.6554 0.0449 -H 43 Eigenvalue sigma_yy ************ -H 43 Eigenvector sigma_yy -0.6360 0.7112 0.2993 -H 43 Eigenvalue sigma_zz ************ -H 43 Eigenvector sigma_zz 0.1642 -0.2542 0.9531 - -H 43 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0405 0.0046 0.0131 - 0.0106 0.0007 -0.0161 - 0.0682 -0.0249 0.0126 - -H 43 Isotropic: 0.0179 10^19kg m^-2 s^-2 A^-2 - -H 43 Eigenvalue sigma_xx 0.0145 -H 43 Eigenvector sigma_xx 0.3959 0.8230 -0.4074 -H 43 Eigenvalue sigma_yy -0.0307 -H 43 Eigenvector sigma_yy -0.4546 0.5611 0.6918 -H 43 Eigenvalue sigma_zz 0.0701 -H 43 Eigenvector sigma_zz -0.7979 0.0887 -0.5962 - -H 43 Anisotropy: 0.0782 - - J-coupling Diamagnetic - - -0.0404 -0.0001 -0.0139 - -0.0063 0.0008 0.0135 - -0.0298 0.0097 0.0041 - -H 43 Isotropic: -0.0119 10^19kg m^-2 s^-2 A^-2 - -H 43 Eigenvalue sigma_xx -0.0065 -H 43 Eigenvector sigma_xx 0.2241 0.8524 -0.4724 -H 43 Eigenvalue sigma_yy 0.0203 -H 43 Eigenvector sigma_yy -0.3128 0.5220 0.7935 -H 43 Eigenvalue sigma_zz -0.0494 -H 43 Eigenvector sigma_zz -0.9230 0.0301 -0.3836 - -H 43 Anisotropy: -0.0563 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 43 Eigenvalue sigma_xx ************ -H 43 Eigenvector sigma_xx 0.7541 0.6553 0.0445 -H 43 Eigenvalue sigma_yy ************ -H 43 Eigenvector sigma_yy -0.6361 0.7118 0.2979 -H 43 Eigenvalue sigma_zz ************ -H 43 Eigenvector sigma_zz 0.1635 -0.2529 0.9536 - -H 43 Anisotropy: ************ - -============ -Atom: H 44 -============ -H 44 Coordinates -5.776 5.462 7.017 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 44 Eigenvalue sigma_xx ************ -H 44 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 44 Eigenvalue sigma_yy ************ -H 44 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 44 Eigenvalue sigma_zz ************ -H 44 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 44 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 44 Eigenvalue sigma_xx ************ -H 44 Eigenvector sigma_xx 0.7640 0.6373 0.1010 -H 44 Eigenvalue sigma_yy ************ -H 44 Eigenvector sigma_yy -0.0707 0.2383 -0.9686 -H 44 Eigenvalue sigma_zz ************ -H 44 Eigenvector sigma_zz -0.6413 0.7329 0.2271 - -H 44 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0487 0.0032 0.0203 - 0.0008 0.0360 -0.0073 - 0.0621 -0.0009 0.0252 - -H 44 Isotropic: 0.0366 10^19kg m^-2 s^-2 A^-2 - -H 44 Eigenvalue sigma_xx -0.0064 -H 44 Eigenvector sigma_xx -0.5984 0.1049 0.7943 -H 44 Eigenvalue sigma_yy 0.0365 -H 44 Eigenvector sigma_yy -0.0798 -0.9943 0.0712 -H 44 Eigenvalue sigma_zz 0.0798 -H 44 Eigenvector sigma_zz 0.7972 -0.0208 0.6034 - -H 44 Anisotropy: 0.0648 - - J-coupling Diamagnetic - - -0.0455 -0.0011 -0.0194 - -0.0041 -0.0237 0.0064 - -0.0341 -0.0020 -0.0089 - -H 44 Isotropic: -0.0260 10^19kg m^-2 s^-2 A^-2 - -H 44 Eigenvalue sigma_xx 0.0055 -H 44 Eigenvector sigma_xx -0.4655 0.1078 0.8784 -H 44 Eigenvalue sigma_yy -0.0240 -H 44 Eigenvector sigma_yy 0.0184 0.9935 -0.1121 -H 44 Eigenvalue sigma_zz -0.0596 -H 44 Eigenvector sigma_zz -0.8848 -0.0360 -0.4645 - -H 44 Anisotropy: -0.0504 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 44 Eigenvalue sigma_xx ************ -H 44 Eigenvector sigma_xx 0.7700 0.6348 0.0642 -H 44 Eigenvalue sigma_yy ************ -H 44 Eigenvector sigma_yy -0.1537 0.2822 -0.9470 -H 44 Eigenvalue sigma_zz ************ -H 44 Eigenvector sigma_zz -0.6192 0.7193 0.3149 - -H 44 Anisotropy: ************ - -============ -Atom: H 45 -============ -H 45 Coordinates -8.080 5.268 7.859 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 45 Eigenvalue sigma_xx ************ -H 45 Eigenvector sigma_xx 0.8427 0.5329 0.0771 -H 45 Eigenvalue sigma_yy ************ -H 45 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 45 Eigenvalue sigma_zz ************ -H 45 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 45 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 45 Eigenvalue sigma_xx ************ -H 45 Eigenvector sigma_xx -0.9609 -0.2098 -0.1806 -H 45 Eigenvalue sigma_yy ************ -H 45 Eigenvector sigma_yy -0.1653 -0.0885 0.9823 -H 45 Eigenvalue sigma_zz ************ -H 45 Eigenvector sigma_zz 0.2221 -0.9737 -0.0503 - -H 45 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0662 0.0000 0.0327 - 0.0056 0.0672 -0.0093 - 0.0486 0.0004 0.0309 - -H 45 Isotropic: 0.0548 10^19kg m^-2 s^-2 A^-2 - -H 45 Eigenvalue sigma_xx 0.0038 -H 45 Eigenvector sigma_xx -0.5466 0.0821 0.8334 -H 45 Eigenvalue sigma_yy 0.0677 -H 45 Eigenvector sigma_yy -0.0484 -0.9966 0.0665 -H 45 Eigenvalue sigma_zz 0.0929 -H 45 Eigenvector sigma_zz 0.8360 -0.0040 0.5487 - -H 45 Anisotropy: 0.0571 - - J-coupling Diamagnetic - - -0.0546 -0.0006 -0.0265 - -0.0062 -0.0493 0.0083 - -0.0350 0.0016 -0.0200 - -H 45 Isotropic: -0.0413 10^19kg m^-2 s^-2 A^-2 - -H 45 Eigenvalue sigma_xx -0.0013 -H 45 Eigenvector sigma_xx -0.5010 0.1234 0.8566 -H 45 Eigenvalue sigma_yy -0.0500 -H 45 Eigenvector sigma_yy -0.0448 -0.9921 0.1168 -H 45 Eigenvalue sigma_zz -0.0726 -H 45 Eigenvector sigma_zz 0.8643 0.0201 0.5026 - -H 45 Anisotropy: -0.0469 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 45 Eigenvalue sigma_xx ************ -H 45 Eigenvector sigma_xx -0.9606 -0.2098 -0.1824 -H 45 Eigenvalue sigma_yy ************ -H 45 Eigenvector sigma_yy -0.1654 -0.0959 0.9815 -H 45 Eigenvalue sigma_zz ************ -H 45 Eigenvector sigma_zz 0.2235 -0.9730 -0.0574 - -H 45 Anisotropy: ************ - -============ -Atom: H 46 -============ -H 46 Coordinates -15.312 5.860 9.691 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 46 Eigenvalue sigma_xx ************ -H 46 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 46 Eigenvalue sigma_yy ************ -H 46 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 46 Eigenvalue sigma_zz ************ -H 46 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 46 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 46 Eigenvalue sigma_xx ************ -H 46 Eigenvector sigma_xx 0.9233 0.3839 -0.0114 -H 46 Eigenvalue sigma_yy ************ -H 46 Eigenvector sigma_yy -0.2066 0.4716 -0.8572 -H 46 Eigenvalue sigma_zz ************ -H 46 Eigenvector sigma_zz -0.3237 0.7939 0.5148 - -H 46 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0754 -0.0047 -0.0435 - -0.0108 0.0684 -0.0083 - -0.0421 0.0084 0.0232 - -H 46 Isotropic: 0.0557 10^19kg m^-2 s^-2 A^-2 - -H 46 Eigenvalue sigma_xx -0.0010 -H 46 Eigenvector sigma_xx 0.4920 0.0538 0.8689 -H 46 Eigenvalue sigma_yy 0.0672 -H 46 Eigenvector sigma_yy -0.1533 -0.9771 0.1473 -H 46 Eigenvalue sigma_zz 0.1009 -H 46 Eigenvector sigma_zz 0.8570 -0.2057 -0.4725 - -H 46 Anisotropy: 0.0678 - - J-coupling Diamagnetic - - -0.0568 0.0057 0.0332 - 0.0043 -0.0435 0.0071 - 0.0223 -0.0011 -0.0185 - -H 46 Isotropic: -0.0396 10^19kg m^-2 s^-2 A^-2 - -H 46 Eigenvalue sigma_xx -0.0033 -H 46 Eigenvector sigma_xx 0.4664 0.1227 0.8760 -H 46 Eigenvalue sigma_yy -0.0438 -H 46 Eigenvector sigma_yy 0.0402 0.9864 -0.1596 -H 46 Eigenvalue sigma_zz -0.0717 -H 46 Eigenvector sigma_zz -0.8837 0.1096 0.4551 - -H 46 Anisotropy: -0.0481 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 46 Eigenvalue sigma_xx ************ -H 46 Eigenvector sigma_xx 0.9231 0.3843 -0.0113 -H 46 Eigenvalue sigma_yy ************ -H 46 Eigenvector sigma_yy -0.2042 0.4653 -0.8613 -H 46 Eigenvalue sigma_zz ************ -H 46 Eigenvector sigma_zz -0.3257 0.7974 0.5080 - -H 46 Anisotropy: ************ - -============ -Atom: H 47 -============ -H 47 Coordinates -16.581 7.096 8.038 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 47 Eigenvalue sigma_xx ************ -H 47 Eigenvector sigma_xx 0.8411 0.5352 0.0782 -H 47 Eigenvalue sigma_yy ************ -H 47 Eigenvector sigma_yy -0.5201 0.7605 0.3888 -H 47 Eigenvalue sigma_zz ************ -H 47 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 47 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 47 Eigenvalue sigma_xx ************ -H 47 Eigenvector sigma_xx -0.9816 -0.1754 -0.0759 -H 47 Eigenvalue sigma_yy ************ -H 47 Eigenvector sigma_yy -0.0448 -0.1752 0.9835 -H 47 Eigenvalue sigma_zz ************ -H 47 Eigenvector sigma_zz -0.1858 0.9688 0.1642 - -H 47 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0615 -0.0051 -0.0263 - -0.0064 0.0589 0.0051 - -0.0287 0.0096 -0.0018 - -H 47 Isotropic: 0.0395 10^19kg m^-2 s^-2 A^-2 - -H 47 Eigenvalue sigma_xx -0.0124 -H 47 Eigenvector sigma_xx 0.3430 -0.0683 0.9368 -H 47 Eigenvalue sigma_yy 0.0554 -H 47 Eigenvector sigma_yy -0.4308 -0.8977 0.0923 -H 47 Eigenvalue sigma_zz 0.0757 -H 47 Eigenvector sigma_zz 0.8347 -0.4353 -0.3374 - -H 47 Anisotropy: 0.0542 - - J-coupling Diamagnetic - - -0.0554 0.0021 0.0212 - -0.0016 -0.0487 -0.0045 - 0.0262 -0.0054 -0.0041 - -H 47 Isotropic: -0.0361 10^19kg m^-2 s^-2 A^-2 - -H 47 Eigenvalue sigma_xx 0.0055 -H 47 Eigenvector sigma_xx 0.3605 -0.0834 0.9290 -H 47 Eigenvalue sigma_yy -0.0488 -H 47 Eigenvector sigma_yy -0.1500 -0.9882 -0.0305 -H 47 Eigenvalue sigma_zz -0.0650 -H 47 Eigenvector sigma_zz 0.9206 -0.1284 -0.3687 - -H 47 Anisotropy: -0.0434 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 47 Eigenvalue sigma_xx ************ -H 47 Eigenvector sigma_xx -0.8943 -0.0874 -0.4389 -H 47 Eigenvalue sigma_yy ************ -H 47 Eigenvector sigma_yy -0.3669 -0.4185 0.8308 -H 47 Eigenvalue sigma_zz ************ -H 47 Eigenvector sigma_zz -0.2563 0.9040 0.3422 - -H 47 Anisotropy: ************ - -============ -Atom: H 48 -============ -H 48 Coordinates -15.406 8.438 6.315 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 48 Eigenvalue sigma_xx ************ -H 48 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -H 48 Eigenvalue sigma_yy ************ -H 48 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -H 48 Eigenvalue sigma_zz ************ -H 48 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 - -H 48 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 48 Eigenvalue sigma_xx ************ -H 48 Eigenvector sigma_xx 0.6808 0.7234 -0.1147 -H 48 Eigenvalue sigma_yy ************ -H 48 Eigenvector sigma_yy -0.3050 0.1376 -0.9423 -H 48 Eigenvalue sigma_zz ************ -H 48 Eigenvector sigma_zz -0.6659 0.6765 0.3144 - -H 48 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0130 -0.0025 -0.0319 - -0.0086 0.0309 0.0030 - -0.0356 0.0096 -0.0181 - -H 48 Isotropic: 0.0086 10^19kg m^-2 s^-2 A^-2 - -H 48 Eigenvalue sigma_xx 0.0245 -H 48 Eigenvector sigma_xx -0.5416 -0.7800 0.3135 -H 48 Eigenvalue sigma_yy -0.0398 -H 48 Eigenvector sigma_yy 0.5359 -0.0331 0.8436 -H 48 Eigenvalue sigma_zz 0.0411 -H 48 Eigenvector sigma_zz 0.6477 -0.6249 -0.4359 - -H 48 Anisotropy: 0.0488 - - J-coupling Diamagnetic - - -0.0190 -0.0051 0.0323 - -0.0021 -0.0357 -0.0003 - 0.0338 -0.0058 0.0018 - -H 48 Isotropic: -0.0176 10^19kg m^-2 s^-2 A^-2 - -H 48 Eigenvalue sigma_xx 0.0264 -H 48 Eigenvector sigma_xx 0.5910 -0.0741 0.8032 -H 48 Eigenvalue sigma_yy -0.0359 -H 48 Eigenvector sigma_yy 0.0706 -0.9872 -0.1430 -H 48 Eigenvalue sigma_zz -0.0434 -H 48 Eigenvector sigma_zz 0.8035 0.1413 -0.5782 - -H 48 Anisotropy: -0.0386 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 48 Eigenvalue sigma_xx ************ -H 48 Eigenvector sigma_xx 0.7041 0.7086 -0.0459 -H 48 Eigenvalue sigma_yy ************ -H 48 Eigenvector sigma_yy -0.2571 0.1942 -0.9467 -H 48 Eigenvalue sigma_zz ************ -H 48 Eigenvector sigma_zz -0.6619 0.6784 0.3189 - -H 48 Anisotropy: ************ - -============ -Atom: H 49 -============ -H 49 Coordinates -12.950 8.530 6.339 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 49 Eigenvalue sigma_xx ************ -H 49 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 49 Eigenvalue sigma_yy ************ -H 49 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -H 49 Eigenvalue sigma_zz ************ -H 49 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 49 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 49 Eigenvalue sigma_xx ************ -H 49 Eigenvector sigma_xx 0.1265 -0.3271 0.9365 -H 49 Eigenvalue sigma_yy ************ -H 49 Eigenvector sigma_yy 0.3716 0.8909 0.2610 -H 49 Eigenvalue sigma_zz ************ -H 49 Eigenvector sigma_zz -0.9197 0.3150 0.2342 - -H 49 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0247 -0.0026 -0.0138 - 0.0005 0.0588 0.0010 - -0.0250 0.0052 0.0141 - -H 49 Isotropic: 0.0325 10^19kg m^-2 s^-2 A^-2 - -H 49 Eigenvalue sigma_xx -0.0008 -H 49 Eigenvector sigma_xx 0.6046 -0.0302 0.7960 -H 49 Eigenvalue sigma_yy 0.0391 -H 49 Eigenvector sigma_yy -0.7915 -0.1354 0.5960 -H 49 Eigenvalue sigma_zz 0.0592 -H 49 Eigenvector sigma_zz 0.0897 -0.9903 -0.1058 - -H 49 Anisotropy: 0.0400 - - J-coupling Diamagnetic - - -0.0212 -0.0023 0.0155 - -0.0050 -0.0493 0.0011 - 0.0206 -0.0013 -0.0164 - -H 49 Isotropic: -0.0289 10^19kg m^-2 s^-2 A^-2 - -H 49 Eigenvalue sigma_xx -0.0004 -H 49 Eigenvector sigma_xx 0.6611 -0.0512 0.7486 -H 49 Eigenvalue sigma_yy -0.0364 -H 49 Eigenvector sigma_yy -0.7269 0.2035 0.6559 -H 49 Eigenvalue sigma_zz -0.0500 -H 49 Eigenvector sigma_zz -0.1859 -0.9777 0.0973 - -H 49 Anisotropy: -0.0316 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 49 Eigenvalue sigma_xx ************ -H 49 Eigenvector sigma_xx 0.1354 -0.3228 0.9367 -H 49 Eigenvalue sigma_yy ************ -H 49 Eigenvector sigma_yy -0.3849 -0.8883 -0.2505 -H 49 Eigenvalue sigma_zz ************ -H 49 Eigenvector sigma_zz -0.9130 0.3266 0.2445 - -H 49 Anisotropy: ************ - -============ -Atom: H 50 -============ -H 50 Coordinates -11.663 7.319 8.044 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 50 Eigenvalue sigma_xx ************ -H 50 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -H 50 Eigenvalue sigma_yy ************ -H 50 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 50 Eigenvalue sigma_zz ************ -H 50 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 50 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 50 Eigenvalue sigma_xx ************ -H 50 Eigenvector sigma_xx -0.6280 0.5565 -0.5440 -H 50 Eigenvalue sigma_yy ************ -H 50 Eigenvector sigma_yy 0.2751 0.8127 0.5137 -H 50 Eigenvalue sigma_zz ************ -H 50 Eigenvector sigma_zz 0.7280 0.1730 -0.6634 - -H 50 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0635 -0.0011 -0.0022 - -0.0035 0.0661 -0.0007 - -0.0012 0.0021 -0.0036 - -H 50 Isotropic: 0.0420 10^19kg m^-2 s^-2 A^-2 - -H 50 Eigenvalue sigma_xx -0.0037 -H 50 Eigenvector sigma_xx 0.0246 -0.0089 0.9997 -H 50 Eigenvalue sigma_yy 0.0622 -H 50 Eigenvector sigma_yy -0.8593 -0.5112 0.0165 -H 50 Eigenvalue sigma_zz 0.0675 -H 50 Eigenvector sigma_zz 0.5109 -0.8594 -0.0202 - -H 50 Anisotropy: 0.0382 - - J-coupling Diamagnetic - - -0.0468 -0.0012 0.0045 - -0.0002 -0.0464 -0.0001 - -0.0051 0.0039 0.0008 - -H 50 Isotropic: -0.0308 10^19kg m^-2 s^-2 A^-2 - -H 50 Eigenvalue sigma_xx 0.0009 -H 50 Eigenvector sigma_xx -0.0072 0.0405 0.9992 -H 50 Eigenvalue sigma_yy -0.0459 -H 50 Eigenvector sigma_yy -0.5960 0.8021 -0.0368 -H 50 Eigenvalue sigma_zz -0.0474 -H 50 Eigenvector sigma_zz -0.8029 -0.5958 0.0184 - -H 50 Anisotropy: -0.0248 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 50 Eigenvalue sigma_xx ************ -H 50 Eigenvector sigma_xx 0.3873 -0.6970 0.6035 -H 50 Eigenvalue sigma_yy ************ -H 50 Eigenvector sigma_yy -0.3603 -0.7170 -0.5968 -H 50 Eigenvalue sigma_zz ************ -H 50 Eigenvector sigma_zz -0.8486 -0.0137 0.5288 - -H 50 Anisotropy: ************ - -============ -Atom: H 51 -============ -H 51 Coordinates -14.223 5.504 12.616 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 51 Eigenvalue sigma_xx ************ -H 51 Eigenvector sigma_xx 0.8424 0.5333 0.0773 -H 51 Eigenvalue sigma_yy ************ -H 51 Eigenvector sigma_yy -0.5180 0.7619 0.3888 -H 51 Eigenvalue sigma_zz ************ -H 51 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 51 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 51 Eigenvalue sigma_xx ************ -H 51 Eigenvector sigma_xx -0.7220 -0.5597 -0.4068 -H 51 Eigenvalue sigma_yy ************ -H 51 Eigenvector sigma_yy -0.2113 0.7382 -0.6407 -H 51 Eigenvalue sigma_zz ************ -H 51 Eigenvector sigma_zz 0.6589 -0.3766 -0.6512 - -H 51 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0654 -0.0025 -0.0417 - -0.0132 -0.0006 -0.0021 - -0.0688 0.0057 0.0243 - -H 51 Isotropic: 0.0297 10^19kg m^-2 s^-2 A^-2 - -H 51 Eigenvalue sigma_xx -0.0005 -H 51 Eigenvector sigma_xx -0.0643 0.9746 -0.2147 -H 51 Eigenvalue sigma_yy -0.0148 -H 51 Eigenvector sigma_yy -0.5688 -0.2125 -0.7946 -H 51 Eigenvalue sigma_zz 0.1043 -H 51 Eigenvector sigma_zz -0.8200 0.0710 0.5680 - -H 51 Anisotropy: 0.1120 - - J-coupling Diamagnetic - - -0.0317 0.0086 0.0259 - -0.0015 0.0304 0.0009 - 0.0237 0.0036 -0.0058 - -H 51 Isotropic: -0.0024 10^19kg m^-2 s^-2 A^-2 - -H 51 Eigenvalue sigma_xx 0.0086 -H 51 Eigenvector sigma_xx 0.5062 -0.1692 0.8457 -H 51 Eigenvalue sigma_yy 0.0311 -H 51 Eigenvector sigma_yy -0.1085 -0.9853 -0.1322 -H 51 Eigenvalue sigma_zz -0.0467 -H 51 Eigenvector sigma_zz 0.8556 -0.0248 -0.5171 - -H 51 Anisotropy: -0.0666 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 51 Eigenvalue sigma_xx ************ -H 51 Eigenvector sigma_xx -0.7306 -0.5053 -0.4591 -H 51 Eigenvalue sigma_yy ************ -H 51 Eigenvector sigma_yy -0.0045 0.6760 -0.7369 -H 51 Eigenvalue sigma_zz ************ -H 51 Eigenvector sigma_zz 0.6827 -0.5364 -0.4962 - -H 51 Anisotropy: ************ - -============ -Atom: H 52 -============ -H 52 Coordinates -15.884 3.815 13.316 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 52 Eigenvalue sigma_xx ************ -H 52 Eigenvector sigma_xx 0.8426 0.5329 0.0772 -H 52 Eigenvalue sigma_yy ************ -H 52 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 52 Eigenvalue sigma_zz ************ -H 52 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 52 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 52 Eigenvalue sigma_xx ************ -H 52 Eigenvector sigma_xx 0.9300 0.3601 0.0735 -H 52 Eigenvalue sigma_yy ************ -H 52 Eigenvector sigma_yy -0.3528 0.8186 0.4533 -H 52 Eigenvalue sigma_zz ************ -H 52 Eigenvector sigma_zz 0.1030 -0.4475 0.8883 - -H 52 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0538 0.0344 -0.0635 - 0.0174 0.0389 0.0344 - -0.0793 0.0194 0.0948 - -H 52 Isotropic: 0.0625 10^19kg m^-2 s^-2 A^-2 - -H 52 Eigenvalue sigma_xx -0.0223 -H 52 Eigenvector sigma_xx -0.6726 0.5173 -0.5291 -H 52 Eigenvalue sigma_yy 0.0609 -H 52 Eigenvector sigma_yy 0.4477 0.8538 0.2657 -H 52 Eigenvalue sigma_zz 0.1489 -H 52 Eigenvector sigma_zz -0.5892 0.0581 0.8059 - -H 52 Anisotropy: 0.1296 - - J-coupling Diamagnetic - - -0.0249 -0.0171 0.0365 - -0.0149 0.0042 -0.0121 - 0.0330 -0.0032 -0.0442 - -H 52 Isotropic: -0.0216 10^19kg m^-2 s^-2 A^-2 - -H 52 Eigenvalue sigma_xx -0.0144 -H 52 Eigenvector sigma_xx -0.5594 -0.6758 -0.4799 -H 52 Eigenvalue sigma_yy 0.0204 -H 52 Eigenvector sigma_yy -0.5566 0.7353 -0.3866 -H 52 Eigenvalue sigma_zz -0.0707 -H 52 Eigenvector sigma_zz -0.6142 -0.0509 0.7875 - -H 52 Anisotropy: -0.0737 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 52 Eigenvalue sigma_xx ************ -H 52 Eigenvector sigma_xx 0.9236 0.3737 0.0852 -H 52 Eigenvalue sigma_yy ************ -H 52 Eigenvector sigma_yy -0.3696 0.8091 0.4570 -H 52 Eigenvalue sigma_zz ************ -H 52 Eigenvector sigma_zz 0.1018 -0.4536 0.8854 - -H 52 Anisotropy: ************ - -============ -Atom: H 53 -============ -H 53 Coordinates -16.174 1.753 11.969 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 53 Eigenvalue sigma_xx ************ -H 53 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -H 53 Eigenvalue sigma_yy ************ -H 53 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 53 Eigenvalue sigma_zz ************ -H 53 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 53 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 53 Eigenvalue sigma_xx ************ -H 53 Eigenvector sigma_xx -0.9620 -0.1934 0.1929 -H 53 Eigenvalue sigma_yy ************ -H 53 Eigenvector sigma_yy -0.1659 0.9747 0.1501 -H 53 Eigenvalue sigma_zz ************ -H 53 Eigenvector sigma_zz 0.2170 -0.1124 0.9697 - -H 53 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0384 0.0328 -0.0737 - 0.0071 0.0941 0.0085 - -0.0893 0.0355 0.0341 - -H 53 Isotropic: 0.0555 10^19kg m^-2 s^-2 A^-2 - -H 53 Eigenvalue sigma_xx -0.0513 -H 53 Eigenvector sigma_xx -0.6827 0.1999 -0.7028 -H 53 Eigenvalue sigma_yy 0.1001 -H 53 Eigenvector sigma_yy -0.1798 -0.9782 -0.1036 -H 53 Eigenvalue sigma_zz 0.1179 -H 53 Eigenvector sigma_zz -0.7082 0.0557 0.7038 - -H 53 Anisotropy: 0.0935 - - J-coupling Diamagnetic - - -0.0101 -0.0176 0.0464 - 0.0007 -0.0376 0.0022 - 0.0412 -0.0137 -0.0073 - -H 53 Isotropic: -0.0184 10^19kg m^-2 s^-2 A^-2 - -H 53 Eigenvalue sigma_xx 0.0365 -H 53 Eigenvector sigma_xx 0.6915 -0.1341 0.7098 -H 53 Eigenvalue sigma_yy -0.0387 -H 53 Eigenvector sigma_yy 0.0135 -0.9801 -0.1983 -H 53 Eigenvalue sigma_zz -0.0528 -H 53 Eigenvector sigma_zz 0.7223 0.1467 -0.6759 - -H 53 Anisotropy: -0.0517 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 53 Eigenvalue sigma_xx ************ -H 53 Eigenvector sigma_xx -0.9729 -0.1237 0.1953 -H 53 Eigenvalue sigma_yy ************ -H 53 Eigenvector sigma_yy -0.0701 0.9629 0.2607 -H 53 Eigenvalue sigma_zz ************ -H 53 Eigenvector sigma_zz 0.2203 -0.2400 0.9454 - -H 53 Anisotropy: ************ - -============ -Atom: H 54 -============ -H 54 Coordinates -14.780 1.348 10.007 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 54 Eigenvalue sigma_xx ************ -H 54 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -H 54 Eigenvalue sigma_yy ************ -H 54 Eigenvector sigma_yy -0.5167 0.7628 0.3888 -H 54 Eigenvalue sigma_zz ************ -H 54 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -H 54 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 54 Eigenvalue sigma_xx ************ -H 54 Eigenvector sigma_xx 0.3212 0.8939 -0.3126 -H 54 Eigenvalue sigma_yy ************ -H 54 Eigenvector sigma_yy -0.8028 0.4321 0.4108 -H 54 Eigenvalue sigma_zz ************ -H 54 Eigenvector sigma_zz 0.5023 0.1190 0.8564 - -H 54 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0744 0.0060 -0.0412 - -0.0012 0.0947 -0.0034 - -0.0649 0.0320 -0.0174 - -H 54 Isotropic: 0.0506 10^19kg m^-2 s^-2 A^-2 - -H 54 Eigenvalue sigma_xx -0.0430 -H 54 Eigenvector sigma_xx 0.4112 -0.1014 0.9059 -H 54 Eigenvalue sigma_yy 0.0935 -H 54 Eigenvector sigma_yy -0.5675 -0.8062 0.1674 -H 54 Eigenvalue sigma_zz 0.1013 -H 54 Eigenvector sigma_zz 0.7134 -0.5829 -0.3891 - -H 54 Anisotropy: 0.0761 - - J-coupling Diamagnetic - - -0.0461 -0.0028 0.0294 - 0.0024 -0.0551 0.0070 - 0.0326 -0.0131 0.0169 - -H 54 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 - -H 54 Eigenvalue sigma_xx 0.0297 -H 54 Eigenvector sigma_xx 0.3785 -0.0343 0.9249 -H 54 Eigenvalue sigma_yy -0.0549 -H 54 Eigenvector sigma_yy -0.2411 -0.9685 0.0627 -H 54 Eigenvalue sigma_zz -0.0590 -H 54 Eigenvector sigma_zz 0.8936 -0.2468 -0.3749 - -H 54 Anisotropy: -0.0464 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 54 Eigenvalue sigma_xx ************ -H 54 Eigenvector sigma_xx 0.3130 0.8947 -0.3187 -H 54 Eigenvalue sigma_yy ************ -H 54 Eigenvector sigma_yy -0.8042 0.4282 0.4123 -H 54 Eigenvalue sigma_zz ************ -H 54 Eigenvector sigma_zz 0.5053 0.1273 0.8535 - -H 54 Anisotropy: ************ - -============ -Atom: H 55 -============ -H 55 Coordinates -13.127 3.045 9.303 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 55 Eigenvalue sigma_xx ************ -H 55 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 55 Eigenvalue sigma_yy ************ -H 55 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 55 Eigenvalue sigma_zz ************ -H 55 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 55 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 55 Eigenvalue sigma_xx ************ -H 55 Eigenvector sigma_xx -0.8530 0.4099 0.3230 -H 55 Eigenvalue sigma_yy ************ -H 55 Eigenvector sigma_yy 0.4669 0.8759 0.1217 -H 55 Eigenvalue sigma_zz ************ -H 55 Eigenvector sigma_zz 0.2330 -0.2546 0.9385 - -H 55 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0951 -0.0067 -0.0091 - 0.0003 0.0786 0.0039 - -0.0327 0.0293 -0.0007 - -H 55 Isotropic: 0.0577 10^19kg m^-2 s^-2 A^-2 - -H 55 Eigenvalue sigma_xx -0.0079 -H 55 Eigenvector sigma_xx 0.1904 -0.1780 0.9654 -H 55 Eigenvalue sigma_yy 0.0793 -H 55 Eigenvector sigma_yy -0.3327 -0.9369 -0.1071 -H 55 Eigenvalue sigma_zz 0.1016 -H 55 Eigenvector sigma_zz 0.9236 -0.3009 -0.2376 - -H 55 Anisotropy: 0.0658 - - J-coupling Diamagnetic - - -0.0677 0.0055 0.0070 - 0.0002 -0.0519 0.0003 - 0.0126 -0.0140 0.0004 - -H 55 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 - -H 55 Eigenvalue sigma_xx 0.0025 -H 55 Eigenvector sigma_xx 0.1332 -0.1166 0.9842 -H 55 Eigenvalue sigma_yy -0.0518 -H 55 Eigenvector sigma_yy -0.2255 -0.9706 -0.0845 -H 55 Eigenvalue sigma_zz -0.0699 -H 55 Eigenvector sigma_zz 0.9651 -0.2107 -0.1555 - -H 55 Anisotropy: -0.0453 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 55 Eigenvalue sigma_xx ************ -H 55 Eigenvector sigma_xx -0.8474 0.4202 0.3245 -H 55 Eigenvalue sigma_yy ************ -H 55 Eigenvector sigma_yy 0.4784 0.8695 0.1233 -H 55 Eigenvalue sigma_zz ************ -H 55 Eigenvector sigma_zz 0.2303 -0.2597 0.9378 - -H 55 Anisotropy: ************ - -============ -Atom: H 56 -============ -H 56 Coordinates -13.796 8.196 10.979 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 56 Eigenvalue sigma_xx ************ -H 56 Eigenvector sigma_xx 0.8601 0.5059 0.0655 -H 56 Eigenvalue sigma_yy ************ -H 56 Eigenvector sigma_yy -0.4889 0.7808 0.3891 -H 56 Eigenvalue sigma_zz ************ -H 56 Eigenvector sigma_zz 0.1457 -0.3667 0.9189 - -H 56 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 56 Eigenvalue sigma_xx ************ -H 56 Eigenvector sigma_xx -0.5030 -0.8044 -0.3161 -H 56 Eigenvalue sigma_yy ************ -H 56 Eigenvector sigma_yy 0.2616 -0.4903 0.8314 -H 56 Eigenvalue sigma_zz ************ -H 56 Eigenvector sigma_zz 0.8237 -0.3355 -0.4570 - -H 56 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0915 -0.0121 -0.0560 - -0.0157 0.0943 -0.0216 - -0.0732 -0.0113 -0.0469 - -H 56 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 - -H 56 Eigenvalue sigma_xx -0.0748 -H 56 Eigenvector sigma_xx 0.3681 0.1196 0.9221 -H 56 Eigenvalue sigma_yy 0.0946 -H 56 Eigenvector sigma_yy 0.2302 0.9491 -0.2150 -H 56 Eigenvalue sigma_zz 0.1191 -H 56 Eigenvector sigma_zz -0.9009 0.2914 0.3218 - -H 56 Anisotropy: 0.1092 - - J-coupling Diamagnetic - - -0.0550 0.0132 0.0415 - 0.0039 -0.0481 0.0067 - 0.0281 0.0197 0.0329 - -H 56 Isotropic: -0.0234 10^19kg m^-2 s^-2 A^-2 - -H 56 Eigenvalue sigma_xx 0.0474 -H 56 Eigenvector sigma_xx 0.3292 0.1582 0.9309 -H 56 Eigenvalue sigma_yy -0.0498 -H 56 Eigenvector sigma_yy 0.1440 0.9659 -0.2151 -H 56 Eigenvalue sigma_zz -0.0679 -H 56 Eigenvector sigma_zz -0.9332 0.2049 0.2952 - -H 56 Anisotropy: -0.0668 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 56 Eigenvalue sigma_xx ************ -H 56 Eigenvector sigma_xx -0.5031 -0.8044 -0.3161 -H 56 Eigenvalue sigma_yy ************ -H 56 Eigenvector sigma_yy 0.2615 -0.4902 0.8314 -H 56 Eigenvalue sigma_zz ************ -H 56 Eigenvector sigma_zz 0.8237 -0.3356 -0.4570 - -H 56 Anisotropy: ************ - -============ -Atom: H 57 -============ -H 57 Coordinates -13.560 9.645 12.943 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 57 Eigenvalue sigma_xx ************ -H 57 Eigenvector sigma_xx 0.8413 0.5350 0.0781 -H 57 Eigenvalue sigma_yy ************ -H 57 Eigenvector sigma_yy -0.5198 0.7607 0.3888 -H 57 Eigenvalue sigma_zz ************ -H 57 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 57 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 57 Eigenvalue sigma_xx ************ -H 57 Eigenvector sigma_xx 0.5194 -0.3145 0.7945 -H 57 Eigenvalue sigma_yy ************ -H 57 Eigenvector sigma_yy -0.8277 -0.4161 0.3764 -H 57 Eigenvalue sigma_zz ************ -H 57 Eigenvector sigma_zz 0.2122 -0.8532 -0.4765 - -H 57 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0711 -0.0043 -0.1303 - -0.0276 0.1353 -0.0225 - -0.2049 0.0148 -0.1915 - -H 57 Isotropic: 0.0050 10^19kg m^-2 s^-2 A^-2 - -H 57 Eigenvalue sigma_xx 0.1289 -H 57 Eigenvector sigma_xx -0.4112 -0.8831 0.2257 -H 57 Eigenvalue sigma_yy 0.1594 -H 57 Eigenvector sigma_yy 0.7993 -0.4684 -0.3765 -H 57 Eigenvalue sigma_zz -0.2733 -H 57 Eigenvector sigma_zz 0.4382 0.0256 0.8985 - -H 57 Anisotropy: -0.4175 - - J-coupling Diamagnetic - - 0.0057 0.0169 0.0809 - 0.0034 -0.0118 -0.0195 - 0.0639 0.0073 0.1224 - -H 57 Isotropic: 0.0388 10^19kg m^-2 s^-2 A^-2 - -H 57 Eigenvalue sigma_xx -0.0058 -H 57 Eigenvector sigma_xx 0.4130 0.8906 -0.1907 -H 57 Eigenvalue sigma_yy -0.0350 -H 57 Eigenvector sigma_yy -0.8022 0.4548 0.3868 -H 57 Eigenvalue sigma_zz 0.1571 -H 57 Eigenvector sigma_zz 0.4311 -0.0068 0.9023 - -H 57 Anisotropy: 0.1774 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 57 Eigenvalue sigma_xx ************ -H 57 Eigenvector sigma_xx 0.8680 0.3787 -0.3213 -H 57 Eigenvalue sigma_yy ************ -H 57 Eigenvector sigma_yy 0.4697 -0.4156 0.7789 -H 57 Eigenvalue sigma_zz ************ -H 57 Eigenvector sigma_zz 0.1615 -0.8269 -0.5386 - -H 57 Anisotropy: ************ - -============ -Atom: H 58 -============ -H 58 Coordinates -11.910 9.121 14.692 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 58 Eigenvalue sigma_xx ************ -H 58 Eigenvector sigma_xx 0.8416 0.5345 0.0778 -H 58 Eigenvalue sigma_yy ************ -H 58 Eigenvector sigma_yy -0.5193 0.7611 0.3888 -H 58 Eigenvalue sigma_zz ************ -H 58 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 58 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 58 Eigenvalue sigma_xx ************ -H 58 Eigenvector sigma_xx 0.8894 0.4524 -0.0650 -H 58 Eigenvalue sigma_yy ************ -H 58 Eigenvector sigma_yy -0.2615 0.3870 -0.8842 -H 58 Eigenvalue sigma_zz ************ -H 58 Eigenvector sigma_zz -0.3749 0.8034 0.4625 - -H 58 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0196 0.0484 0.1160 - -0.0723 -0.2007 -0.4486 - -0.1587 -0.2194 -0.8080 - -H 58 Isotropic: -0.3428 10^19kg m^-2 s^-2 A^-2 - -H 58 Eigenvalue sigma_xx -0.0188 -H 58 Eigenvector sigma_xx 0.9974 -0.0717 0.0034 -H 58 Eigenvalue sigma_yy -0.0531 -H 58 Eigenvector sigma_yy 0.0669 0.9117 -0.4053 -H 58 Eigenvalue sigma_zz -0.9564 -H 58 Eigenvector sigma_zz 0.0260 0.4045 0.9142 - -H 58 Anisotropy: -0.9204 - - J-coupling Diamagnetic - - 0.0843 -0.0126 -0.0369 - -0.0002 0.1838 0.1289 - -0.0094 0.1108 0.3415 - -H 58 Isotropic: 0.2032 10^19kg m^-2 s^-2 A^-2 - -H 58 Eigenvalue sigma_xx 0.0818 -H 58 Eigenvector sigma_xx 0.9872 -0.0915 0.1303 -H 58 Eigenvalue sigma_yy 0.1199 -H 58 Eigenvector sigma_yy 0.1419 0.8768 -0.4595 -H 58 Eigenvalue sigma_zz 0.4078 -H 58 Eigenvector sigma_zz -0.0722 0.4721 0.8786 - -H 58 Anisotropy: 0.3069 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 58 Eigenvalue sigma_xx ************ -H 58 Eigenvector sigma_xx 0.8905 0.4505 -0.0633 -H 58 Eigenvalue sigma_yy ************ -H 58 Eigenvector sigma_yy -0.2620 0.3942 -0.8809 -H 58 Eigenvalue sigma_zz ************ -H 58 Eigenvector sigma_zz -0.3719 0.8010 0.4690 - -H 58 Anisotropy: ************ - -============ -Atom: H 59 -============ -H 59 Coordinates -10.424 7.176 14.421 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 59 Eigenvalue sigma_xx ************ -H 59 Eigenvector sigma_xx 0.8425 0.5332 0.0773 -H 59 Eigenvalue sigma_yy ************ -H 59 Eigenvector sigma_yy -0.5179 0.7620 0.3888 -H 59 Eigenvalue sigma_zz ************ -H 59 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 59 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 59 Eigenvalue sigma_xx ************ -H 59 Eigenvector sigma_xx -0.9960 0.0241 -0.0861 -H 59 Eigenvalue sigma_yy ************ -H 59 Eigenvector sigma_yy -0.0817 0.1448 0.9861 -H 59 Eigenvalue sigma_zz ************ -H 59 Eigenvector sigma_zz -0.0362 -0.9892 0.1423 - -H 59 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0012 0.0634 0.1122 - 0.0191 -0.1754 -0.1185 - 0.0115 -0.0437 -0.0746 - -H 59 Isotropic: -0.0829 10^19kg m^-2 s^-2 A^-2 - -H 59 Eigenvalue sigma_xx 0.0359 -H 59 Eigenvector sigma_xx 0.8650 -0.0235 0.5013 -H 59 Eigenvalue sigma_yy -0.0456 -H 59 Eigenvector sigma_yy -0.4226 -0.5729 0.7023 -H 59 Eigenvalue sigma_zz -0.2391 -H 59 Eigenvector sigma_zz 0.2707 -0.8193 -0.5054 - -H 59 Anisotropy: -0.2342 - - J-coupling Diamagnetic - - 0.0177 -0.0576 -0.0582 - -0.0376 0.1153 0.0602 - -0.0206 0.0225 0.0226 - -H 59 Isotropic: 0.0519 10^19kg m^-2 s^-2 A^-2 - -H 59 Eigenvalue sigma_xx 0.0192 -H 59 Eigenvector sigma_xx -0.5079 -0.5400 0.6712 -H 59 Eigenvalue sigma_yy -0.0198 -H 59 Eigenvector sigma_yy -0.7656 -0.0742 -0.6390 -H 59 Eigenvalue sigma_zz 0.1563 -H 59 Eigenvector sigma_zz -0.3949 0.8384 0.3757 - -H 59 Anisotropy: 0.1566 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 59 Eigenvalue sigma_xx ************ -H 59 Eigenvector sigma_xx 0.9983 -0.0419 0.0409 -H 59 Eigenvalue sigma_yy ************ -H 59 Eigenvector sigma_yy 0.0101 0.8117 0.5840 -H 59 Eigenvalue sigma_zz ************ -H 59 Eigenvector sigma_zz -0.0577 -0.5826 0.8107 - -H 59 Anisotropy: ************ - -============ -Atom: H 60 -============ -H 60 Coordinates -10.640 5.722 12.459 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 60 Eigenvalue sigma_xx ************ -H 60 Eigenvector sigma_xx 0.8443 0.5305 0.0761 -H 60 Eigenvalue sigma_yy ************ -H 60 Eigenvector sigma_yy -0.5150 0.7639 0.3889 -H 60 Eigenvalue sigma_zz ************ -H 60 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 - -H 60 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 60 Eigenvalue sigma_xx ************ -H 60 Eigenvector sigma_xx 0.7266 0.2709 -0.6314 -H 60 Eigenvalue sigma_yy ************ -H 60 Eigenvector sigma_yy -0.0920 0.9490 0.3014 -H 60 Eigenvalue sigma_zz ************ -H 60 Eigenvector sigma_zz 0.6809 -0.1609 0.7145 - -H 60 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1009 0.0158 0.0461 - 0.0011 -0.0232 -0.0375 - -0.0060 0.0004 0.0067 - -H 60 Isotropic: 0.0281 10^19kg m^-2 s^-2 A^-2 - -H 60 Eigenvalue sigma_xx 0.0133 -H 60 Eigenvector sigma_xx 0.1527 0.4758 -0.8662 -H 60 Eigenvalue sigma_yy -0.0341 -H 60 Eigenvector sigma_yy 0.1234 -0.8788 -0.4610 -H 60 Eigenvalue sigma_zz 0.1051 -H 60 Eigenvector sigma_zz -0.9805 -0.0365 -0.1929 - -H 60 Anisotropy: 0.1155 - - J-coupling Diamagnetic - - -0.0625 -0.0180 -0.0286 - -0.0063 0.0265 0.0289 - -0.0143 0.0104 -0.0159 - -H 60 Isotropic: -0.0173 10^19kg m^-2 s^-2 A^-2 - -H 60 Eigenvalue sigma_xx -0.0189 -H 60 Eigenvector sigma_xx -0.2918 -0.4448 0.8467 -H 60 Eigenvalue sigma_yy 0.0380 -H 60 Eigenvector sigma_yy 0.1942 -0.8944 -0.4029 -H 60 Eigenvalue sigma_zz -0.0710 -H 60 Eigenvector sigma_zz 0.9365 0.0469 0.3474 - -H 60 Anisotropy: -0.0806 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 60 Eigenvalue sigma_xx ************ -H 60 Eigenvector sigma_xx 0.7277 0.2712 -0.6300 -H 60 Eigenvalue sigma_yy ************ -H 60 Eigenvector sigma_yy -0.0924 0.9489 0.3017 -H 60 Eigenvalue sigma_zz ************ -H 60 Eigenvector sigma_zz 0.6796 -0.1614 0.7156 - -H 60 Anisotropy: ************ - -============ -Atom: H 61 -============ -H 61 Coordinates -3.027 4.487 7.996 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 61 Eigenvalue sigma_xx ************ -H 61 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 61 Eigenvalue sigma_yy ************ -H 61 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 61 Eigenvalue sigma_zz ************ -H 61 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 61 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 61 Eigenvalue sigma_xx ************ -H 61 Eigenvector sigma_xx 0.7743 0.6264 0.0897 -H 61 Eigenvalue sigma_yy ************ -H 61 Eigenvector sigma_yy -0.6185 0.7191 0.3168 -H 61 Eigenvalue sigma_zz ************ -H 61 Eigenvector sigma_zz 0.1340 -0.3008 0.9442 - -H 61 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0614 0.0028 0.0147 - -0.0022 0.0332 -0.0020 - 0.0385 -0.0098 0.0165 - -H 61 Isotropic: 0.0370 10^19kg m^-2 s^-2 A^-2 - -H 61 Eigenvalue sigma_xx 0.0031 -H 61 Eigenvector sigma_xx -0.4096 0.1788 0.8945 -H 61 Eigenvalue sigma_yy 0.0340 -H 61 Eigenvector sigma_yy 0.1253 0.9823 -0.1390 -H 61 Eigenvalue sigma_zz 0.0738 -H 61 Eigenvector sigma_zz -0.9036 0.0551 -0.4248 - -H 61 Anisotropy: 0.0553 - - J-coupling Diamagnetic - - -0.0612 -0.0026 -0.0149 - -0.0001 -0.0284 0.0026 - -0.0164 0.0036 -0.0128 - -H 61 Isotropic: -0.0342 10^19kg m^-2 s^-2 A^-2 - -H 61 Eigenvalue sigma_xx -0.0077 -H 61 Eigenvector sigma_xx -0.2807 0.1588 0.9466 -H 61 Eigenvalue sigma_yy -0.0290 -H 61 Eigenvector sigma_yy 0.0347 0.9872 -0.1554 -H 61 Eigenvalue sigma_zz -0.0658 -H 61 Eigenvector sigma_zz -0.9592 -0.0107 -0.2826 - -H 61 Anisotropy: -0.0475 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 61 Eigenvalue sigma_xx ************ -H 61 Eigenvector sigma_xx 0.7756 0.6251 0.0878 -H 61 Eigenvalue sigma_yy ************ -H 61 Eigenvector sigma_yy -0.6180 0.7237 0.3071 -H 61 Eigenvalue sigma_zz ************ -H 61 Eigenvector sigma_zz 0.1284 -0.2924 0.9476 - -H 61 Anisotropy: ************ - -============ -Atom: H 62 -============ -H 62 Coordinates -3.324 6.612 9.213 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 62 Eigenvalue sigma_xx ************ -H 62 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -H 62 Eigenvalue sigma_yy ************ -H 62 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -H 62 Eigenvalue sigma_zz ************ -H 62 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 62 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 62 Eigenvalue sigma_xx ************ -H 62 Eigenvector sigma_xx 0.1541 0.9289 0.3368 -H 62 Eigenvalue sigma_yy ************ -H 62 Eigenvector sigma_yy 0.9729 -0.0833 -0.2156 -H 62 Eigenvalue sigma_zz ************ -H 62 Eigenvector sigma_zz 0.1722 -0.3609 0.9166 - -H 62 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0549 -0.0031 0.0064 - -0.0058 0.0561 0.0047 - 0.0326 0.0040 0.0107 - -H 62 Isotropic: 0.0406 10^19kg m^-2 s^-2 A^-2 - -H 62 Eigenvalue sigma_xx 0.0027 -H 62 Eigenvector sigma_xx -0.3564 -0.1061 0.9283 -H 62 Eigenvalue sigma_yy 0.0557 -H 62 Eigenvector sigma_yy 0.3080 0.9246 0.2240 -H 62 Eigenvalue sigma_zz 0.0633 -H 62 Eigenvector sigma_zz -0.8821 0.3657 -0.2969 - -H 62 Anisotropy: 0.0341 - - J-coupling Diamagnetic - - -0.0505 0.0019 -0.0067 - 0.0023 -0.0440 -0.0043 - -0.0179 -0.0040 -0.0041 - -H 62 Isotropic: -0.0329 10^19kg m^-2 s^-2 A^-2 - -H 62 Eigenvalue sigma_xx -0.0006 -H 62 Eigenvector sigma_xx -0.2422 -0.1047 0.9646 -H 62 Eigenvalue sigma_yy -0.0444 -H 62 Eigenvector sigma_yy 0.0816 0.9884 0.1278 -H 62 Eigenvalue sigma_zz -0.0537 -H 62 Eigenvector sigma_zz -0.9668 0.1096 -0.2309 - -H 62 Anisotropy: -0.0312 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 62 Eigenvalue sigma_xx ************ -H 62 Eigenvector sigma_xx -0.1608 -0.9283 -0.3352 -H 62 Eigenvalue sigma_yy ************ -H 62 Eigenvector sigma_yy 0.9716 -0.0892 -0.2190 -H 62 Eigenvalue sigma_zz ************ -H 62 Eigenvector sigma_zz -0.1734 0.3609 -0.9163 - -H 62 Anisotropy: ************ - -============ -Atom: H 63 -============ -H 63 Coordinates -1.577 7.394 10.753 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 63 Eigenvalue sigma_xx ************ -H 63 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 63 Eigenvalue sigma_yy ************ -H 63 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 63 Eigenvalue sigma_zz ************ -H 63 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 63 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 63 Eigenvalue sigma_xx ************ -H 63 Eigenvector sigma_xx 0.8405 0.5407 -0.0341 -H 63 Eigenvalue sigma_yy ************ -H 63 Eigenvector sigma_yy -0.4883 0.7834 0.3846 -H 63 Eigenvalue sigma_zz ************ -H 63 Eigenvector sigma_zz 0.2347 -0.3066 0.9225 - -H 63 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0380 -0.0004 -0.0171 - -0.0082 0.0730 0.0016 - -0.0120 0.0030 0.0317 - -H 63 Isotropic: 0.0476 10^19kg m^-2 s^-2 A^-2 - -H 63 Eigenvalue sigma_xx 0.0199 -H 63 Eigenvector sigma_xx 0.6300 0.0173 0.7764 -H 63 Eigenvalue sigma_yy 0.0488 -H 63 Eigenvector sigma_yy -0.7597 -0.1939 0.6207 -H 63 Eigenvalue sigma_zz 0.0740 -H 63 Eigenvector sigma_zz 0.1613 -0.9809 -0.1090 - -H 63 Anisotropy: 0.0396 - - J-coupling Diamagnetic - - -0.0305 0.0009 0.0095 - 0.0041 -0.0505 -0.0015 - 0.0093 -0.0017 -0.0195 - -H 63 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 - -H 63 Eigenvalue sigma_xx -0.0142 -H 63 Eigenvector sigma_xx 0.4976 -0.0038 0.8674 -H 63 Eigenvalue sigma_yy -0.0353 -H 63 Eigenvector sigma_yy -0.8518 -0.1911 0.4878 -H 63 Eigenvalue sigma_zz -0.0511 -H 63 Eigenvector sigma_zz 0.1639 -0.9816 -0.0983 - -H 63 Anisotropy: -0.0263 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 63 Eigenvalue sigma_xx ************ -H 63 Eigenvector sigma_xx 0.8378 0.5439 -0.0471 -H 63 Eigenvalue sigma_yy ************ -H 63 Eigenvector sigma_yy 0.4874 -0.7841 -0.3842 -H 63 Eigenvalue sigma_zz ************ -H 63 Eigenvector sigma_zz -0.2459 0.2989 -0.9221 - -H 63 Anisotropy: ************ - -============ -Atom: H 64 -============ -H 64 Coordinates 0.418 6.032 11.163 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 64 Eigenvalue sigma_xx ************ -H 64 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -H 64 Eigenvalue sigma_yy ************ -H 64 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 64 Eigenvalue sigma_zz ************ -H 64 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 64 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 64 Eigenvalue sigma_xx ************ -H 64 Eigenvector sigma_xx 0.9266 -0.1767 -0.3320 -H 64 Eigenvalue sigma_yy ************ -H 64 Eigenvector sigma_yy -0.0688 -0.9475 0.3122 -H 64 Eigenvalue sigma_zz ************ -H 64 Eigenvector sigma_zz 0.3697 0.2665 0.8901 - -H 64 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0498 0.0029 -0.0354 - -0.0118 0.0750 -0.0042 - -0.0463 0.0031 0.0477 - -H 64 Isotropic: 0.0575 10^19kg m^-2 s^-2 A^-2 - -H 64 Eigenvalue sigma_xx 0.0077 -H 64 Eigenvector sigma_xx 0.6983 0.0517 0.7139 -H 64 Eigenvalue sigma_yy 0.0746 -H 64 Eigenvector sigma_yy 0.0984 0.9810 -0.1672 -H 64 Eigenvalue sigma_zz 0.0901 -H 64 Eigenvector sigma_zz -0.7090 0.1870 0.6800 - -H 64 Anisotropy: 0.0489 - - J-coupling Diamagnetic - - -0.0377 0.0024 0.0243 - 0.0050 -0.0517 0.0037 - 0.0311 0.0018 -0.0350 - -H 64 Isotropic: -0.0415 10^19kg m^-2 s^-2 A^-2 - -H 64 Eigenvalue sigma_xx -0.0081 -H 64 Eigenvector sigma_xx 0.6872 0.1034 0.7190 -H 64 Eigenvalue sigma_yy -0.0521 -H 64 Eigenvector sigma_yy -0.0227 0.9924 -0.1210 -H 64 Eigenvalue sigma_zz -0.0641 -H 64 Eigenvector sigma_zz -0.7261 0.0668 0.6843 - -H 64 Anisotropy: -0.0340 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 64 Eigenvalue sigma_xx ************ -H 64 Eigenvector sigma_xx 0.9281 -0.1629 -0.3349 -H 64 Eigenvalue sigma_yy ************ -H 64 Eigenvector sigma_yy -0.0237 -0.9232 0.3835 -H 64 Eigenvalue sigma_zz ************ -H 64 Eigenvector sigma_zz 0.3717 0.3480 0.8607 - -H 64 Anisotropy: ************ - -============ -Atom: H 65 -============ -H 65 Coordinates 0.718 3.894 9.999 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 65 Eigenvalue sigma_xx ************ -H 65 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 65 Eigenvalue sigma_yy ************ -H 65 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 65 Eigenvalue sigma_zz ************ -H 65 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 65 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 65 Eigenvalue sigma_xx ************ -H 65 Eigenvector sigma_xx 0.9681 0.1218 -0.2191 -H 65 Eigenvalue sigma_yy ************ -H 65 Eigenvector sigma_yy 0.1402 -0.9876 0.0704 -H 65 Eigenvalue sigma_zz ************ -H 65 Eigenvector sigma_zz 0.2078 0.0989 0.9732 - -H 65 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0673 0.0034 -0.0339 - -0.0012 0.0785 0.0005 - -0.0373 0.0044 0.0352 - -H 65 Isotropic: 0.0604 10^19kg m^-2 s^-2 A^-2 - -H 65 Eigenvalue sigma_xx 0.0121 -H 65 Eigenvector sigma_xx 0.5418 -0.0395 0.8396 -H 65 Eigenvalue sigma_yy 0.0786 -H 65 Eigenvector sigma_yy -0.0517 -0.9986 -0.0137 -H 65 Eigenvalue sigma_zz 0.0903 -H 65 Eigenvector sigma_zz 0.8389 -0.0360 -0.5431 - -H 65 Anisotropy: 0.0450 - - J-coupling Diamagnetic - - -0.0529 -0.0015 0.0235 - -0.0018 -0.0548 0.0021 - 0.0244 -0.0004 -0.0245 - -H 65 Isotropic: -0.0441 10^19kg m^-2 s^-2 A^-2 - -H 65 Eigenvalue sigma_xx -0.0109 -H 65 Eigenvector sigma_xx 0.4950 -0.0017 0.8689 -H 65 Eigenvalue sigma_yy -0.0545 -H 65 Eigenvector sigma_yy -0.1315 0.9883 0.0768 -H 65 Eigenvalue sigma_zz -0.0668 -H 65 Eigenvector sigma_zz -0.8589 -0.1523 0.4890 - -H 65 Anisotropy: -0.0341 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 65 Eigenvalue sigma_xx ************ -H 65 Eigenvector sigma_xx 0.9678 0.1239 -0.2193 -H 65 Eigenvalue sigma_yy ************ -H 65 Eigenvector sigma_yy 0.1461 -0.9853 0.0880 -H 65 Eigenvalue sigma_zz ************ -H 65 Eigenvector sigma_zz 0.2052 0.1172 0.9717 - -H 65 Anisotropy: ************ - -============ -Atom: H 66 -============ -H 66 Coordinates -1.103 4.433 5.930 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 66 Eigenvalue sigma_xx ************ -H 66 Eigenvector sigma_xx 0.8401 0.5366 0.0788 -H 66 Eigenvalue sigma_yy ************ -H 66 Eigenvector sigma_yy -0.5216 0.7595 0.3887 -H 66 Eigenvalue sigma_zz ************ -H 66 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 - -H 66 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 66 Eigenvalue sigma_xx ************ -H 66 Eigenvector sigma_xx 0.9490 0.2290 -0.2168 -H 66 Eigenvalue sigma_yy ************ -H 66 Eigenvector sigma_yy 0.3063 -0.8330 0.4609 -H 66 Eigenvalue sigma_zz ************ -H 66 Eigenvector sigma_zz 0.0751 0.5037 0.8606 - -H 66 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0735 -0.0115 -0.0227 - -0.0082 -0.0268 -0.0177 - 0.0236 -0.0228 0.0191 - -H 66 Isotropic: 0.0219 10^19kg m^-2 s^-2 A^-2 - -H 66 Eigenvalue sigma_xx 0.0265 -H 66 Eigenvector sigma_xx -0.0804 -0.3411 0.9366 -H 66 Eigenvalue sigma_yy -0.0352 -H 66 Eigenvector sigma_yy 0.0834 0.9340 0.3473 -H 66 Eigenvalue sigma_zz 0.0746 -H 66 Eigenvector sigma_zz -0.9933 0.1060 -0.0466 - -H 66 Anisotropy: 0.0789 - - J-coupling Diamagnetic - - -0.0768 0.0093 0.0206 - 0.0025 0.0063 0.0195 - 0.0033 0.0080 -0.0222 - -H 66 Isotropic: -0.0309 10^19kg m^-2 s^-2 A^-2 - -H 66 Eigenvalue sigma_xx 0.0129 -H 66 Eigenvector sigma_xx -0.1124 -0.9121 -0.3942 -H 66 Eigenvalue sigma_yy -0.0263 -H 66 Eigenvector sigma_yy -0.1643 0.4084 -0.8979 -H 66 Eigenvalue sigma_zz -0.0794 -H 66 Eigenvector sigma_zz -0.9800 0.0362 0.1958 - -H 66 Anisotropy: -0.0727 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 66 Eigenvalue sigma_xx ************ -H 66 Eigenvector sigma_xx 0.9493 0.2279 -0.2164 -H 66 Eigenvalue sigma_yy ************ -H 66 Eigenvector sigma_yy 0.3043 -0.8388 0.4514 -H 66 Eigenvalue sigma_zz ************ -H 66 Eigenvector sigma_zz 0.0787 0.4944 0.8657 - -H 66 Anisotropy: ************ - -============ -Atom: H 67 -============ -H 67 Coordinates -2.149 4.302 3.699 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 67 Eigenvalue sigma_xx ************ -H 67 Eigenvector sigma_xx 0.8352 0.5438 0.0820 -H 67 Eigenvalue sigma_yy ************ -H 67 Eigenvector sigma_yy -0.5292 0.7543 0.3886 -H 67 Eigenvalue sigma_zz ************ -H 67 Eigenvector sigma_zz 0.1495 -0.3679 0.9178 - -H 67 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 67 Eigenvalue sigma_xx ************ -H 67 Eigenvector sigma_xx 0.9438 -0.3105 -0.1132 -H 67 Eigenvalue sigma_yy ************ -H 67 Eigenvector sigma_yy 0.2904 0.6158 0.7324 -H 67 Eigenvalue sigma_zz ************ -H 67 Eigenvector sigma_zz -0.1577 -0.7242 0.6714 - -H 67 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0662 0.0004 0.0003 - 0.0051 -0.1636 -0.0125 - 0.0494 -0.0172 0.0703 - -H 67 Isotropic: -0.0090 10^19kg m^-2 s^-2 A^-2 - -H 67 Eigenvalue sigma_xx 0.0440 -H 67 Eigenvector sigma_xx -0.7411 -0.0578 0.6689 -H 67 Eigenvalue sigma_yy 0.0935 -H 67 Eigenvector sigma_yy 0.6711 -0.0357 0.7405 -H 67 Eigenvalue sigma_zz -0.1646 -H 67 Eigenvector sigma_zz 0.0189 -0.9977 -0.0652 - -H 67 Anisotropy: -0.2333 - - J-coupling Diamagnetic - - -0.0634 0.0045 0.0011 - -0.0038 0.1041 0.0221 - -0.0075 -0.0128 -0.0417 - -H 67 Isotropic: -0.0003 10^19kg m^-2 s^-2 A^-2 - -H 67 Eigenvalue sigma_xx -0.0414 -H 67 Eigenvector sigma_xx 0.1444 0.0314 -0.9890 -H 67 Eigenvalue sigma_yy -0.0639 -H 67 Eigenvector sigma_yy 0.9895 -0.0061 0.1443 -H 67 Eigenvalue sigma_zz 0.1043 -H 67 Eigenvector sigma_zz 0.0015 0.9995 0.0320 - -H 67 Anisotropy: 0.1569 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 67 Eigenvalue sigma_xx ************ -H 67 Eigenvector sigma_xx 0.9439 -0.3104 -0.1131 -H 67 Eigenvalue sigma_yy ************ -H 67 Eigenvector sigma_yy 0.2902 0.6156 0.7327 -H 67 Eigenvalue sigma_zz ************ -H 67 Eigenvector sigma_zz -0.1578 -0.7244 0.6711 - -H 67 Anisotropy: ************ - -============ -Atom: H 68 -============ -H 68 Coordinates -3.365 2.275 3.019 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 68 Eigenvalue sigma_xx ************ -H 68 Eigenvector sigma_xx 0.8382 0.5395 0.0801 -H 68 Eigenvalue sigma_yy ************ -H 68 Eigenvector sigma_yy -0.5247 0.7574 0.3887 -H 68 Eigenvalue sigma_zz ************ -H 68 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 - -H 68 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 68 Eigenvalue sigma_xx ************ -H 68 Eigenvector sigma_xx 0.2566 0.9661 -0.0288 -H 68 Eigenvalue sigma_yy ************ -H 68 Eigenvector sigma_yy -0.7164 0.2101 0.6653 -H 68 Eigenvalue sigma_zz ************ -H 68 Eigenvector sigma_zz 0.6488 -0.1500 0.7460 - -H 68 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0245 0.0907 0.0523 - 0.1493 -0.2265 -0.0754 - 0.1472 -0.1575 0.0581 - -H 68 Isotropic: -0.0643 10^19kg m^-2 s^-2 A^-2 - -H 68 Eigenvalue sigma_xx 0.0165 -H 68 Eigenvector sigma_xx 0.7716 0.5413 -0.3341 -H 68 Eigenvalue sigma_yy 0.1287 -H 68 Eigenvector sigma_yy 0.4685 -0.1283 0.8741 -H 68 Eigenvalue sigma_zz -0.3381 -H 68 Eigenvector sigma_zz 0.4303 -0.8310 -0.3526 - -H 68 Anisotropy: -0.4107 - - J-coupling Diamagnetic - - 0.0287 -0.0489 -0.0435 - -0.0493 0.1499 0.0499 - -0.0449 0.0448 0.0149 - -H 68 Isotropic: 0.0645 10^19kg m^-2 s^-2 A^-2 - -H 68 Eigenvalue sigma_xx -0.0231 -H 68 Eigenvector sigma_xx -0.6309 0.0333 -0.7752 -H 68 Eigenvalue sigma_yy 0.0285 -H 68 Eigenvector sigma_yy 0.6873 0.4877 -0.5384 -H 68 Eigenvalue sigma_zz 0.1881 -H 68 Eigenvector sigma_zz 0.3601 -0.8724 -0.3305 - -H 68 Anisotropy: 0.1854 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 68 Eigenvalue sigma_xx ************ -H 68 Eigenvector sigma_xx 0.2565 0.9661 -0.0287 -H 68 Eigenvalue sigma_yy ************ -H 68 Eigenvector sigma_yy -0.7166 0.2100 0.6652 -H 68 Eigenvalue sigma_zz ************ -H 68 Eigenvector sigma_zz 0.6487 -0.1501 0.7461 - -H 68 Anisotropy: ************ - -============ -Atom: H 69 -============ -H 69 Coordinates -3.612 0.399 4.594 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 69 Eigenvalue sigma_xx ************ -H 69 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -H 69 Eigenvalue sigma_yy ************ -H 69 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -H 69 Eigenvalue sigma_zz ************ -H 69 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 69 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 69 Eigenvalue sigma_xx ************ -H 69 Eigenvector sigma_xx 0.8568 0.5118 0.0625 -H 69 Eigenvalue sigma_yy ************ -H 69 Eigenvector sigma_yy -0.4966 0.7867 0.3667 -H 69 Eigenvalue sigma_zz ************ -H 69 Eigenvector sigma_zz 0.1385 -0.3452 0.9282 - -H 69 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0699 0.0329 0.0773 - 0.0400 -0.0165 -0.0348 - 0.2107 -0.0883 -0.1449 - -H 69 Isotropic: -0.0771 10^19kg m^-2 s^-2 A^-2 - -H 69 Eigenvalue sigma_xx 0.0012 -H 69 Eigenvector sigma_xx 0.3226 0.9432 -0.0796 -H 69 Eigenvalue sigma_yy 0.0432 -H 69 Eigenvector sigma_yy 0.7449 -0.2011 0.6362 -H 69 Eigenvalue sigma_zz -0.2757 -H 69 Eigenvector sigma_zz 0.5840 -0.2645 -0.7674 - -H 69 Anisotropy: -0.2978 - - J-coupling Diamagnetic - - 0.0435 -0.0226 -0.0716 - -0.0051 0.0226 0.0002 - -0.0654 0.0309 0.1171 - -H 69 Isotropic: 0.0611 10^19kg m^-2 s^-2 A^-2 - -H 69 Eigenvalue sigma_xx 0.0017 -H 69 Eigenvector sigma_xx -0.8528 -0.2105 -0.4779 -H 69 Eigenvalue sigma_yy 0.0204 -H 69 Eigenvector sigma_yy -0.1085 0.9666 -0.2321 -H 69 Eigenvalue sigma_zz 0.1611 -H 69 Eigenvector sigma_zz -0.5108 0.1461 0.8472 - -H 69 Anisotropy: 0.1500 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 69 Eigenvalue sigma_xx ************ -H 69 Eigenvector sigma_xx 0.8580 0.5099 0.0617 -H 69 Eigenvalue sigma_yy ************ -H 69 Eigenvector sigma_yy -0.4943 0.7872 0.3686 -H 69 Eigenvalue sigma_zz ************ -H 69 Eigenvector sigma_zz 0.1394 -0.3468 0.9275 - -H 69 Anisotropy: ************ - -============ -Atom: H 70 -============ -H 70 Coordinates -2.598 0.534 6.834 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 70 Eigenvalue sigma_xx ************ -H 70 Eigenvector sigma_xx 0.8414 0.5347 0.0779 -H 70 Eigenvalue sigma_yy ************ -H 70 Eigenvector sigma_yy -0.5195 0.7609 0.3888 -H 70 Eigenvalue sigma_zz ************ -H 70 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 70 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 70 Eigenvalue sigma_xx ************ -H 70 Eigenvector sigma_xx -0.8319 -0.3255 0.4494 -H 70 Eigenvalue sigma_yy ************ -H 70 Eigenvector sigma_yy 0.4726 -0.8400 0.2665 -H 70 Eigenvalue sigma_zz ************ -H 70 Eigenvector sigma_zz 0.2908 0.4341 0.8526 - -H 70 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0389 -0.0009 0.0088 - -0.0005 0.0463 0.0026 - 0.0699 -0.0378 -0.0791 - -H 70 Isotropic: 0.0020 10^19kg m^-2 s^-2 A^-2 - -H 70 Eigenvalue sigma_xx 0.0437 -H 70 Eigenvector sigma_xx 0.6288 0.7723 0.0907 -H 70 Eigenvalue sigma_yy 0.0555 -H 70 Eigenvector sigma_yy -0.7242 0.6241 -0.2935 -H 70 Eigenvalue sigma_zz -0.0931 -H 70 Eigenvector sigma_zz -0.2833 0.1188 0.9516 - -H 70 Anisotropy: -0.1426 - - J-coupling Diamagnetic - - -0.0448 -0.0024 -0.0119 - 0.0010 -0.0453 -0.0100 - -0.0217 0.0188 0.0617 - -H 70 Isotropic: -0.0095 10^19kg m^-2 s^-2 A^-2 - -H 70 Eigenvalue sigma_xx -0.0454 -H 70 Eigenvector sigma_xx 0.0110 0.9992 -0.0393 -H 70 Eigenvalue sigma_yy -0.0474 -H 70 Eigenvector sigma_yy -0.9883 0.0049 -0.1523 -H 70 Eigenvalue sigma_zz 0.0644 -H 70 Eigenvector sigma_zz -0.1520 0.0405 0.9875 - -H 70 Anisotropy: 0.1109 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 70 Eigenvalue sigma_xx ************ -H 70 Eigenvector sigma_xx -0.8402 -0.3157 0.4408 -H 70 Eigenvalue sigma_yy ************ -H 70 Eigenvector sigma_yy 0.4180 -0.8950 0.1557 -H 70 Eigenvalue sigma_zz ************ -H 70 Eigenvector sigma_zz 0.3454 0.3151 0.8840 - -H 70 Anisotropy: ************ - -============ -Atom: H 71 -============ -H 71 Coordinates 1.066 4.504 7.252 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 71 Eigenvalue sigma_xx ************ -H 71 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 71 Eigenvalue sigma_yy ************ -H 71 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 71 Eigenvalue sigma_zz ************ -H 71 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 71 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 71 Eigenvalue sigma_xx ************ -H 71 Eigenvector sigma_xx -0.9779 -0.1041 0.1815 -H 71 Eigenvalue sigma_yy ************ -H 71 Eigenvector sigma_yy 0.1510 -0.9514 0.2683 -H 71 Eigenvalue sigma_zz ************ -H 71 Eigenvector sigma_zz -0.1447 -0.2898 -0.9461 - -H 71 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0647 -0.0030 -0.0238 - -0.0148 0.0267 -0.0133 - -0.0164 -0.0048 0.0155 - -H 71 Isotropic: 0.0356 10^19kg m^-2 s^-2 A^-2 - -H 71 Eigenvalue sigma_xx 0.0027 -H 71 Eigenvector sigma_xx 0.3332 0.4394 0.8342 -H 71 Eigenvalue sigma_yy 0.0317 -H 71 Eigenvector sigma_yy -0.0357 0.8900 -0.4545 -H 71 Eigenvalue sigma_zz 0.0725 -H 71 Eigenvector sigma_zz -0.9422 0.1217 0.3122 - -H 71 Anisotropy: 0.0553 - - J-coupling Diamagnetic - - -0.0639 -0.0009 0.0215 - 0.0078 -0.0282 0.0145 - 0.0203 0.0021 -0.0217 - -H 71 Isotropic: -0.0379 10^19kg m^-2 s^-2 A^-2 - -H 71 Eigenvalue sigma_xx -0.0089 -H 71 Eigenvector sigma_xx 0.3453 0.4212 0.8386 -H 71 Eigenvalue sigma_yy -0.0324 -H 71 Eigenvector sigma_yy -0.1595 0.9069 -0.3899 -H 71 Eigenvalue sigma_zz -0.0725 -H 71 Eigenvector sigma_zz -0.9248 0.0009 0.3804 - -H 71 Anisotropy: -0.0518 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 71 Eigenvalue sigma_xx ************ -H 71 Eigenvector sigma_xx -0.9754 -0.1256 0.1814 -H 71 Eigenvalue sigma_yy ************ -H 71 Eigenvector sigma_yy -0.2147 0.7295 -0.6494 -H 71 Eigenvalue sigma_zz ************ -H 71 Eigenvector sigma_zz 0.0507 0.6723 0.7385 - -H 71 Anisotropy: ************ - -============ -Atom: H 72 -============ -H 72 Coordinates 3.370 4.318 6.448 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 72 Eigenvalue sigma_xx ************ -H 72 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -H 72 Eigenvalue sigma_yy ************ -H 72 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -H 72 Eigenvalue sigma_zz ************ -H 72 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 72 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 72 Eigenvalue sigma_xx ************ -H 72 Eigenvector sigma_xx -0.9737 -0.1745 0.1463 -H 72 Eigenvalue sigma_yy ************ -H 72 Eigenvector sigma_yy -0.1359 0.9608 0.2417 -H 72 Eigenvalue sigma_zz ************ -H 72 Eigenvector sigma_zz 0.1827 -0.2154 0.9593 - -H 72 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0479 -0.0127 -0.0270 - -0.0114 0.0392 -0.0055 - -0.0253 -0.0002 0.0338 - -H 72 Isotropic: 0.0403 10^19kg m^-2 s^-2 A^-2 - -H 72 Eigenvalue sigma_xx 0.0104 -H 72 Eigenvector sigma_xx -0.6097 -0.3259 -0.7225 -H 72 Eigenvalue sigma_yy 0.0404 -H 72 Eigenvector sigma_yy -0.0067 -0.9094 0.4158 -H 72 Eigenvalue sigma_zz 0.0700 -H 72 Eigenvector sigma_zz -0.7926 0.2584 0.5523 - -H 72 Anisotropy: 0.0446 - - J-coupling Diamagnetic - - -0.0449 0.0086 0.0302 - 0.0059 -0.0461 0.0087 - 0.0253 0.0011 -0.0402 - -H 72 Isotropic: -0.0437 10^19kg m^-2 s^-2 A^-2 - -H 72 Eigenvalue sigma_xx -0.0125 -H 72 Eigenvector sigma_xx 0.6622 0.2463 0.7077 -H 72 Eigenvalue sigma_yy -0.0481 -H 72 Eigenvector sigma_yy -0.1022 0.9653 -0.2404 -H 72 Eigenvalue sigma_zz -0.0705 -H 72 Eigenvector sigma_zz -0.7423 0.0869 0.6644 - -H 72 Anisotropy: -0.0402 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 72 Eigenvalue sigma_xx ************ -H 72 Eigenvector sigma_xx -0.9732 -0.1778 0.1458 -H 72 Eigenvalue sigma_yy ************ -H 72 Eigenvector sigma_yy -0.1401 0.9613 0.2371 -H 72 Eigenvalue sigma_zz ************ -H 72 Eigenvector sigma_zz 0.1823 -0.2103 0.9605 - -H 72 Anisotropy: ************ - -============ -Atom: H 73 -============ -H 73 Coordinates 4.459 2.118 6.301 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 73 Eigenvalue sigma_xx ************ -H 73 Eigenvector sigma_xx 0.8414 0.5347 0.0780 -H 73 Eigenvalue sigma_yy ************ -H 73 Eigenvector sigma_yy -0.5196 0.7609 0.3888 -H 73 Eigenvalue sigma_zz ************ -H 73 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 73 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 73 Eigenvalue sigma_xx ************ -H 73 Eigenvector sigma_xx -0.8541 0.3235 0.4072 -H 73 Eigenvalue sigma_yy ************ -H 73 Eigenvector sigma_yy 0.3413 0.9394 -0.0303 -H 73 Eigenvalue sigma_zz ************ -H 73 Eigenvector sigma_zz 0.3924 -0.1131 0.9128 - -H 73 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0287 -0.0149 -0.0225 - -0.0077 0.0510 0.0035 - -0.0255 -0.0010 0.0204 - -H 73 Isotropic: 0.0334 10^19kg m^-2 s^-2 A^-2 - -H 73 Eigenvalue sigma_xx -0.0006 -H 73 Eigenvector sigma_xx 0.6568 0.1258 0.7435 -H 73 Eigenvalue sigma_yy 0.0409 -H 73 Eigenvector sigma_yy -0.5151 -0.6452 0.5643 -H 73 Eigenvalue sigma_zz 0.0598 -H 73 Eigenvector sigma_zz 0.5507 -0.7536 -0.3590 - -H 73 Anisotropy: 0.0397 - - J-coupling Diamagnetic - - -0.0237 0.0071 0.0236 - 0.0037 -0.0466 0.0010 - 0.0202 0.0020 -0.0215 - -H 73 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 - -H 73 Eigenvalue sigma_xx -0.0002 -H 73 Eigenvector sigma_xx 0.6906 0.1028 0.7159 -H 73 Eigenvalue sigma_yy -0.0427 -H 73 Eigenvector sigma_yy 0.5694 0.5331 -0.6258 -H 73 Eigenvalue sigma_zz -0.0489 -H 73 Eigenvector sigma_zz -0.4460 0.8398 0.3096 - -H 73 Anisotropy: -0.0275 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 73 Eigenvalue sigma_xx ************ -H 73 Eigenvector sigma_xx -0.8560 0.3176 0.4078 -H 73 Eigenvalue sigma_yy ************ -H 73 Eigenvector sigma_yy 0.3353 0.9416 -0.0296 -H 73 Eigenvalue sigma_zz ************ -H 73 Eigenvector sigma_zz 0.3934 -0.1114 0.9126 - -H 73 Anisotropy: ************ - -============ -Atom: H 74 -============ -H 74 Coordinates 3.239 0.078 7.017 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 74 Eigenvalue sigma_xx ************ -H 74 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -H 74 Eigenvalue sigma_yy ************ -H 74 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 74 Eigenvalue sigma_zz ************ -H 74 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 74 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 74 Eigenvalue sigma_xx ************ -H 74 Eigenvector sigma_xx -0.9462 -0.1150 -0.3026 -H 74 Eigenvalue sigma_yy ************ -H 74 Eigenvector sigma_yy -0.3038 0.6380 0.7076 -H 74 Eigenvalue sigma_zz ************ -H 74 Eigenvector sigma_zz 0.1116 0.7614 -0.6386 - -H 74 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0275 -0.0111 -0.0374 - -0.0022 0.0599 0.0118 - -0.0366 0.0012 -0.0115 - -H 74 Isotropic: 0.0253 10^19kg m^-2 s^-2 A^-2 - -H 74 Eigenvalue sigma_xx -0.0339 -H 74 Eigenvector sigma_xx 0.5145 -0.0227 0.8572 -H 74 Eigenvalue sigma_yy 0.0445 -H 74 Eigenvector sigma_yy -0.7451 -0.5066 0.4338 -H 74 Eigenvalue sigma_zz 0.0653 -H 74 Eigenvector sigma_zz 0.4244 -0.8619 -0.2776 - -H 74 Anisotropy: 0.0600 - - J-coupling Diamagnetic - - -0.0261 0.0039 0.0381 - -0.0022 -0.0591 -0.0076 - 0.0317 0.0012 -0.0039 - -H 74 Isotropic: -0.0297 10^19kg m^-2 s^-2 A^-2 - -H 74 Eigenvalue sigma_xx 0.0217 -H 74 Eigenvector sigma_xx 0.5892 -0.0262 0.8076 -H 74 Eigenvalue sigma_yy -0.0508 -H 74 Eigenvector sigma_yy -0.7763 -0.2958 0.5567 -H 74 Eigenvalue sigma_zz -0.0600 -H 74 Eigenvector sigma_zz 0.2243 -0.9549 -0.1946 - -H 74 Anisotropy: -0.0454 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 74 Eigenvalue sigma_xx ************ -H 74 Eigenvector sigma_xx 0.9798 0.0834 0.1817 -H 74 Eigenvalue sigma_yy ************ -H 74 Eigenvector sigma_yy -0.1746 0.8000 0.5741 -H 74 Eigenvalue sigma_zz ************ -H 74 Eigenvector sigma_zz -0.0975 -0.5942 0.7984 - -H 74 Anisotropy: ************ - -============ -Atom: H 75 -============ -H 75 Coordinates 0.935 0.272 7.859 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 75 Eigenvalue sigma_xx ************ -H 75 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 75 Eigenvalue sigma_yy ************ -H 75 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 75 Eigenvalue sigma_zz ************ -H 75 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 75 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 75 Eigenvalue sigma_xx ************ -H 75 Eigenvector sigma_xx -0.9083 -0.3561 -0.2193 -H 75 Eigenvalue sigma_yy ************ -H 75 Eigenvector sigma_yy 0.4182 -0.7731 -0.4768 -H 75 Eigenvalue sigma_zz ************ -H 75 Eigenvector sigma_zz 0.0002 -0.5248 0.8512 - -H 75 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0445 -0.0040 -0.0298 - 0.0010 0.0635 0.0134 - -0.0277 -0.0056 -0.0353 - -H 75 Isotropic: 0.0242 10^19kg m^-2 s^-2 A^-2 - -H 75 Eigenvalue sigma_xx -0.0447 -H 75 Eigenvector sigma_xx 0.3058 -0.0303 0.9516 -H 75 Eigenvalue sigma_yy 0.0531 -H 75 Eigenvector sigma_yy -0.9258 -0.2427 0.2898 -H 75 Eigenvalue sigma_zz 0.0643 -H 75 Eigenvector sigma_zz 0.2222 -0.9696 -0.1023 - -H 75 Anisotropy: 0.0601 - - J-coupling Diamagnetic - - -0.0420 -0.0006 0.0242 - -0.0059 -0.0556 -0.0124 - 0.0279 0.0035 0.0231 - -H 75 Isotropic: -0.0248 10^19kg m^-2 s^-2 A^-2 - -H 75 Eigenvalue sigma_xx 0.0325 -H 75 Eigenvector sigma_xx 0.3315 -0.0600 0.9415 -H 75 Eigenvalue sigma_yy -0.0506 -H 75 Eigenvector sigma_yy -0.8974 0.2879 0.3343 -H 75 Eigenvalue sigma_zz -0.0564 -H 75 Eigenvector sigma_zz -0.2911 -0.9558 0.0416 - -H 75 Anisotropy: -0.0473 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 75 Eigenvalue sigma_xx ************ -H 75 Eigenvector sigma_xx -0.9085 -0.3561 -0.2185 -H 75 Eigenvalue sigma_yy ************ -H 75 Eigenvector sigma_yy 0.4178 -0.7739 -0.4760 -H 75 Eigenvalue sigma_zz ************ -H 75 Eigenvector sigma_zz 0.0004 -0.5237 0.8519 - -H 75 Anisotropy: ************ - -============ -Atom: H 76 -============ -H 76 Coordinates -6.297 -0.320 9.691 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 76 Eigenvalue sigma_xx ************ -H 76 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -H 76 Eigenvalue sigma_yy ************ -H 76 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -H 76 Eigenvalue sigma_zz ************ -H 76 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 76 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 76 Eigenvalue sigma_xx ************ -H 76 Eigenvector sigma_xx -0.2384 -0.9197 0.3120 -H 76 Eigenvalue sigma_yy ************ -H 76 Eigenvector sigma_yy 0.8286 -0.3602 -0.4287 -H 76 Eigenvalue sigma_zz ************ -H 76 Eigenvector sigma_zz 0.5066 0.1563 0.8479 - -H 76 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0427 -0.0051 0.0344 - 0.0001 0.0623 0.0010 - 0.0520 0.0077 -0.0114 - -H 76 Isotropic: 0.0312 10^19kg m^-2 s^-2 A^-2 - -H 76 Eigenvalue sigma_xx -0.0356 -H 76 Eigenvector sigma_xx -0.4838 -0.0513 0.8737 -H 76 Eigenvalue sigma_yy 0.0625 -H 76 Eigenvector sigma_yy -0.0011 0.9983 0.0580 -H 76 Eigenvalue sigma_zz 0.0666 -H 76 Eigenvector sigma_zz -0.8752 0.0271 -0.4830 - -H 76 Anisotropy: 0.0531 - - J-coupling Diamagnetic - - -0.0322 0.0006 -0.0249 - 0.0016 -0.0447 -0.0010 - -0.0383 -0.0021 0.0106 - -H 76 Isotropic: -0.0221 10^19kg m^-2 s^-2 A^-2 - -H 76 Eigenvalue sigma_xx 0.0274 -H 76 Eigenvector sigma_xx -0.4682 -0.0264 0.8832 -H 76 Eigenvalue sigma_yy -0.0447 -H 76 Eigenvector sigma_yy 0.0430 0.9977 0.0526 -H 76 Eigenvalue sigma_zz -0.0490 -H 76 Eigenvector sigma_zz -0.8826 0.0626 -0.4660 - -H 76 Anisotropy: -0.0403 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 76 Eigenvalue sigma_xx ************ -H 76 Eigenvector sigma_xx -0.2322 -0.9204 0.3145 -H 76 Eigenvalue sigma_yy ************ -H 76 Eigenvector sigma_yy 0.8295 -0.3562 -0.4302 -H 76 Eigenvalue sigma_zz ************ -H 76 Eigenvector sigma_zz 0.5080 0.1610 0.8462 - -H 76 Anisotropy: ************ - -============ -Atom: H 77 -============ -H 77 Coordinates -7.566 -1.556 8.038 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 77 Eigenvalue sigma_xx ************ -H 77 Eigenvector sigma_xx 0.8423 0.5334 0.0774 -H 77 Eigenvalue sigma_yy ************ -H 77 Eigenvector sigma_yy -0.5181 0.7618 0.3888 -H 77 Eigenvalue sigma_zz ************ -H 77 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 77 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 77 Eigenvalue sigma_xx ************ -H 77 Eigenvector sigma_xx -0.8308 -0.4501 -0.3274 -H 77 Eigenvalue sigma_yy ************ -H 77 Eigenvector sigma_yy 0.5557 -0.7042 -0.4419 -H 77 Eigenvalue sigma_zz ************ -H 77 Eigenvector sigma_zz 0.0316 0.5491 -0.8352 - -H 77 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0432 -0.0042 0.0479 - -0.0001 0.0797 -0.0020 - 0.0602 0.0052 0.0080 - -H 77 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 - -H 77 Eigenvalue sigma_xx -0.0313 -H 77 Eigenvector sigma_xx -0.5874 -0.0231 0.8090 -H 77 Eigenvalue sigma_yy 0.0796 -H 77 Eigenvector sigma_yy 0.2037 0.9632 0.1754 -H 77 Eigenvalue sigma_zz 0.0827 -H 77 Eigenvector sigma_zz -0.7833 0.2678 -0.5610 - -H 77 Anisotropy: 0.0585 - - J-coupling Diamagnetic - - -0.0348 0.0023 -0.0406 - -0.0005 -0.0587 0.0005 - -0.0411 -0.0018 -0.0019 - -H 77 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 - -H 77 Eigenvalue sigma_xx 0.0257 -H 77 Eigenvector sigma_xx -0.5600 -0.0126 0.8284 -H 77 Eigenvalue sigma_yy -0.0587 -H 77 Eigenvector sigma_yy 0.0726 0.9953 0.0642 -H 77 Eigenvalue sigma_zz -0.0624 -H 77 Eigenvector sigma_zz -0.8253 0.0960 -0.5565 - -H 77 Anisotropy: -0.0459 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 77 Eigenvalue sigma_xx ************ -H 77 Eigenvector sigma_xx -0.8151 -0.5214 -0.2525 -H 77 Eigenvalue sigma_yy ************ -H 77 Eigenvector sigma_yy 0.5789 -0.7144 -0.3930 -H 77 Eigenvalue sigma_zz ************ -H 77 Eigenvector sigma_zz 0.0245 -0.4665 0.8842 - -H 77 Anisotropy: ************ - -============ -Atom: H 78 -============ -H 78 Coordinates -6.391 -2.898 6.315 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 78 Eigenvalue sigma_xx ************ -H 78 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 78 Eigenvalue sigma_yy ************ -H 78 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -H 78 Eigenvalue sigma_zz ************ -H 78 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 78 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 78 Eigenvalue sigma_xx ************ -H 78 Eigenvector sigma_xx 0.9751 0.2012 0.0929 -H 78 Eigenvalue sigma_yy ************ -H 78 Eigenvector sigma_yy -0.2212 0.8580 0.4637 -H 78 Eigenvalue sigma_zz ************ -H 78 Eigenvector sigma_zz 0.0136 -0.4727 0.8811 - -H 78 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0125 -0.0072 0.0429 - -0.0198 0.0527 0.0153 - 0.0791 0.0066 0.0261 - -H 78 Isotropic: 0.0304 10^19kg m^-2 s^-2 A^-2 - -H 78 Eigenvalue sigma_xx -0.0452 -H 78 Eigenvector sigma_xx 0.7346 0.1749 -0.6556 -H 78 Eigenvalue sigma_yy 0.0558 -H 78 Eigenvector sigma_yy -0.1078 0.9840 0.1418 -H 78 Eigenvalue sigma_zz 0.0807 -H 78 Eigenvector sigma_zz 0.6699 -0.0335 0.7417 - -H 78 Anisotropy: 0.0754 - - J-coupling Diamagnetic - - -0.0164 0.0091 -0.0420 - 0.0115 -0.0300 -0.0151 - -0.0399 -0.0069 -0.0059 - -H 78 Isotropic: -0.0174 10^19kg m^-2 s^-2 A^-2 - -H 78 Eigenvalue sigma_xx -0.0336 -H 78 Eigenvector sigma_xx -0.1343 0.9728 0.1887 -H 78 Eigenvalue sigma_yy 0.0337 -H 78 Eigenvector sigma_yy -0.6435 -0.2304 0.7299 -H 78 Eigenvalue sigma_zz -0.0525 -H 78 Eigenvector sigma_zz -0.7535 0.0234 -0.6570 - -H 78 Anisotropy: -0.0526 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 78 Eigenvalue sigma_xx ************ -H 78 Eigenvector sigma_xx 0.9782 0.1929 0.0773 -H 78 Eigenvalue sigma_yy ************ -H 78 Eigenvector sigma_yy -0.2070 0.8697 0.4481 -H 78 Eigenvalue sigma_zz ************ -H 78 Eigenvector sigma_zz 0.0192 -0.4544 0.8906 - -H 78 Anisotropy: ************ - -============ -Atom: H 79 -============ -H 79 Coordinates -3.935 -2.990 6.339 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 79 Eigenvalue sigma_xx ************ -H 79 Eigenvector sigma_xx 0.8406 0.5359 0.0785 -H 79 Eigenvalue sigma_yy ************ -H 79 Eigenvector sigma_yy -0.5208 0.7600 0.3888 -H 79 Eigenvalue sigma_zz ************ -H 79 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 79 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 79 Eigenvalue sigma_xx ************ -H 79 Eigenvector sigma_xx -0.9738 -0.0528 -0.2210 -H 79 Eigenvalue sigma_yy ************ -H 79 Eigenvector sigma_yy -0.1759 -0.4404 0.8804 -H 79 Eigenvalue sigma_zz ************ -H 79 Eigenvector sigma_zz 0.1438 -0.8963 -0.4196 - -H 79 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0183 -0.0047 0.0149 - -0.0273 0.0124 0.0276 - 0.0884 0.0212 -0.0348 - -H 79 Isotropic: -0.0014 10^19kg m^-2 s^-2 A^-2 - -H 79 Eigenvalue sigma_xx 0.0220 -H 79 Eigenvector sigma_xx 0.1363 -0.9492 -0.2838 -H 79 Eigenvalue sigma_yy 0.0499 -H 79 Eigenvector sigma_yy 0.8571 -0.0306 0.5142 -H 79 Eigenvalue sigma_zz -0.0760 -H 79 Eigenvector sigma_zz -0.4968 -0.3133 0.8093 - -H 79 Anisotropy: -0.1119 - - J-coupling Diamagnetic - - -0.0277 0.0060 -0.0196 - 0.0110 -0.0014 -0.0279 - -0.0325 -0.0184 0.0346 - -H 79 Isotropic: 0.0018 10^19kg m^-2 s^-2 A^-2 - -H 79 Eigenvalue sigma_xx -0.0122 -H 79 Eigenvector sigma_xx -0.1343 0.9157 0.3786 -H 79 Eigenvalue sigma_yy -0.0372 -H 79 Eigenvector sigma_yy 0.9404 -0.0027 0.3401 -H 79 Eigenvalue sigma_zz 0.0548 -H 79 Eigenvector sigma_zz -0.3124 -0.4017 0.8608 - -H 79 Anisotropy: 0.0795 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 79 Eigenvalue sigma_xx ************ -H 79 Eigenvector sigma_xx 0.2754 -0.3784 0.8837 -H 79 Eigenvalue sigma_yy ************ -H 79 Eigenvector sigma_yy 0.9532 0.2270 -0.1999 -H 79 Eigenvalue sigma_zz ************ -H 79 Eigenvector sigma_zz -0.1249 0.8974 0.4232 - -H 79 Anisotropy: ************ - -============ -Atom: H 80 -============ -H 80 Coordinates -2.648 -1.779 8.044 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 80 Eigenvalue sigma_xx ************ -H 80 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -H 80 Eigenvalue sigma_yy ************ -H 80 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 80 Eigenvalue sigma_zz ************ -H 80 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 80 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 80 Eigenvalue sigma_xx ************ -H 80 Eigenvector sigma_xx -0.8333 -0.0374 -0.5515 -H 80 Eigenvalue sigma_yy ************ -H 80 Eigenvector sigma_yy 0.3236 -0.8419 -0.4319 -H 80 Eigenvalue sigma_zz ************ -H 80 Eigenvector sigma_zz -0.4481 -0.5384 0.7137 - -H 80 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0470 0.0006 -0.0188 - -0.0054 0.0558 0.0004 - 0.0458 0.0060 -0.0380 - -H 80 Isotropic: 0.0216 10^19kg m^-2 s^-2 A^-2 - -H 80 Eigenvalue sigma_xx -0.0402 -H 80 Eigenvector sigma_xx -0.1538 -0.0370 0.9874 -H 80 Eigenvalue sigma_yy 0.0486 -H 80 Eigenvector sigma_yy 0.9565 0.2453 0.1582 -H 80 Eigenvalue sigma_zz 0.0564 -H 80 Eigenvector sigma_zz -0.2481 0.9687 -0.0023 - -H 80 Anisotropy: 0.0522 - - J-coupling Diamagnetic - - -0.0482 -0.0016 0.0123 - -0.0011 -0.0454 -0.0030 - -0.0159 -0.0084 0.0317 - -H 80 Isotropic: -0.0206 10^19kg m^-2 s^-2 A^-2 - -H 80 Eigenvalue sigma_xx 0.0322 -H 80 Eigenvector sigma_xx -0.0212 -0.0726 0.9971 -H 80 Eigenvalue sigma_yy -0.0451 -H 80 Eigenvector sigma_yy -0.4270 0.9025 0.0566 -H 80 Eigenvalue sigma_zz -0.0490 -H 80 Eigenvector sigma_zz -0.9040 -0.4246 -0.0501 - -H 80 Anisotropy: -0.0425 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 80 Eigenvalue sigma_xx ************ -H 80 Eigenvector sigma_xx 0.7105 -0.1349 0.6906 -H 80 Eigenvalue sigma_yy ************ -H 80 Eigenvector sigma_yy 0.2852 -0.8420 -0.4579 -H 80 Eigenvalue sigma_zz ************ -H 80 Eigenvector sigma_zz 0.6433 0.5223 -0.5598 - -H 80 Anisotropy: ************ - -============ -Atom: H 81 -============ -H 81 Coordinates -5.208 0.036 12.616 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 81 Eigenvalue sigma_xx ************ -H 81 Eigenvector sigma_xx 0.8410 0.5354 0.0782 -H 81 Eigenvalue sigma_yy ************ -H 81 Eigenvector sigma_yy -0.5203 0.7604 0.3888 -H 81 Eigenvalue sigma_zz ************ -H 81 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 81 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 81 Eigenvalue sigma_xx ************ -H 81 Eigenvector sigma_xx 0.5516 0.6033 -0.5760 -H 81 Eigenvalue sigma_yy ************ -H 81 Eigenvector sigma_yy 0.6819 0.0715 0.7279 -H 81 Eigenvalue sigma_zz ************ -H 81 Eigenvector sigma_zz -0.4803 0.7943 0.3720 - -H 81 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0021 -0.0138 0.0383 - 0.0124 0.0476 -0.0026 - 0.0163 0.0082 0.0210 - -H 81 Isotropic: 0.0222 10^19kg m^-2 s^-2 A^-2 - -H 81 Eigenvalue sigma_xx -0.0202 -H 81 Eigenvector sigma_xx -0.8324 -0.0310 0.5534 -H 81 Eigenvalue sigma_yy 0.0387 -H 81 Eigenvector sigma_yy 0.5465 -0.2124 0.8101 -H 81 Eigenvalue sigma_zz 0.0480 -H 81 Eigenvector sigma_zz -0.0925 -0.9767 -0.1937 - -H 81 Anisotropy: 0.0388 - - J-coupling Diamagnetic - - 0.0102 0.0043 -0.0238 - -0.0065 -0.0360 0.0055 - -0.0157 -0.0013 -0.0169 - -H 81 Isotropic: -0.0142 10^19kg m^-2 s^-2 A^-2 - -H 81 Eigenvalue sigma_xx 0.0207 -H 81 Eigenvector sigma_xx 0.8835 -0.0345 -0.4671 -H 81 Eigenvalue sigma_yy -0.0271 -H 81 Eigenvector sigma_yy 0.4670 0.1433 0.8726 -H 81 Eigenvalue sigma_zz -0.0363 -H 81 Eigenvector sigma_zz -0.0369 0.9891 -0.1427 - -H 81 Anisotropy: -0.0330 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 81 Eigenvalue sigma_xx ************ -H 81 Eigenvector sigma_xx -0.0528 -0.4363 0.8982 -H 81 Eigenvalue sigma_yy ************ -H 81 Eigenvector sigma_yy -0.8779 -0.4083 -0.2500 -H 81 Eigenvalue sigma_zz ************ -H 81 Eigenvector sigma_zz 0.4759 -0.8018 -0.3615 - -H 81 Anisotropy: ************ - -============ -Atom: H 82 -============ -H 82 Coordinates -6.869 1.725 13.316 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 82 Eigenvalue sigma_xx ************ -H 82 Eigenvector sigma_xx 0.8403 0.5363 0.0787 -H 82 Eigenvalue sigma_yy ************ -H 82 Eigenvector sigma_yy -0.5213 0.7597 0.3888 -H 82 Eigenvalue sigma_zz ************ -H 82 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 82 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 82 Eigenvalue sigma_xx ************ -H 82 Eigenvector sigma_xx -0.0637 -0.2215 -0.9731 -H 82 Eigenvalue sigma_yy ************ -H 82 Eigenvector sigma_yy 0.9885 -0.1480 -0.0310 -H 82 Eigenvalue sigma_zz ************ -H 82 Eigenvector sigma_zz 0.1372 0.9639 -0.2284 - -H 82 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0025 -0.0317 0.0562 - -0.0031 0.0065 0.0187 - 0.0230 0.0257 0.0026 - -H 82 Isotropic: 0.0039 10^19kg m^-2 s^-2 A^-2 - -H 82 Eigenvalue sigma_xx 0.0198 -H 82 Eigenvector sigma_xx 0.4051 -0.8889 -0.2139 -H 82 Eigenvalue sigma_yy 0.0426 -H 82 Eigenvector sigma_yy 0.6683 0.1282 0.7328 -H 82 Eigenvalue sigma_zz -0.0507 -H 82 Eigenvector sigma_zz 0.6240 0.4398 -0.6460 - -H 82 Anisotropy: -0.0819 - - J-coupling Diamagnetic - - 0.0151 0.0133 -0.0288 - 0.0112 -0.0034 -0.0071 - -0.0239 -0.0071 -0.0064 - -H 82 Isotropic: 0.0018 10^19kg m^-2 s^-2 A^-2 - -H 82 Eigenvalue sigma_xx -0.0081 -H 82 Eigenvector sigma_xx 0.2394 -0.9443 -0.2260 -H 82 Eigenvalue sigma_yy -0.0242 -H 82 Eigenvector sigma_yy 0.5679 -0.0526 0.8214 -H 82 Eigenvalue sigma_zz 0.0377 -H 82 Eigenvector sigma_zz 0.7875 0.3250 -0.5237 - -H 82 Anisotropy: 0.0539 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 82 Eigenvalue sigma_xx ************ -H 82 Eigenvector sigma_xx 0.1000 0.3102 0.9454 -H 82 Eigenvalue sigma_yy ************ -H 82 Eigenvector sigma_yy 0.9860 -0.1581 -0.0525 -H 82 Eigenvalue sigma_zz ************ -H 82 Eigenvector sigma_zz -0.1332 -0.9374 0.3217 - -H 82 Anisotropy: ************ - -============ -Atom: H 83 -============ -H 83 Coordinates -7.159 3.787 11.969 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 83 Eigenvalue sigma_xx ************ -H 83 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 83 Eigenvalue sigma_yy ************ -H 83 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 83 Eigenvalue sigma_zz ************ -H 83 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 83 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 83 Eigenvalue sigma_xx ************ -H 83 Eigenvector sigma_xx -0.8538 -0.4207 0.3065 -H 83 Eigenvalue sigma_yy ************ -H 83 Eigenvector sigma_yy 0.4626 -0.8833 0.0763 -H 83 Eigenvalue sigma_zz ************ -H 83 Eigenvector sigma_zz -0.2386 -0.2069 -0.9488 - -H 83 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0530 -0.0085 0.0390 - -0.0090 0.0158 0.0167 - 0.0292 0.0215 0.0191 - -H 83 Isotropic: 0.0293 10^19kg m^-2 s^-2 A^-2 - -H 83 Eigenvalue sigma_xx -0.0158 -H 83 Eigenvector sigma_xx 0.4257 0.5513 -0.7175 -H 83 Eigenvalue sigma_yy 0.0294 -H 83 Eigenvector sigma_yy 0.3325 -0.8328 -0.4426 -H 83 Eigenvalue sigma_zz 0.0743 -H 83 Eigenvector sigma_zz -0.8415 -0.0502 -0.5379 - -H 83 Anisotropy: 0.0675 - - J-coupling Diamagnetic - - -0.0329 0.0000 -0.0222 - 0.0120 -0.0093 -0.0103 - -0.0267 -0.0070 -0.0194 - -H 83 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 - -H 83 Eigenvalue sigma_xx 0.0063 -H 83 Eigenvector sigma_xx -0.4984 -0.5590 0.6626 -H 83 Eigenvalue sigma_yy -0.0164 -H 83 Eigenvector sigma_yy 0.3473 -0.8291 -0.4382 -H 83 Eigenvalue sigma_zz -0.0515 -H 83 Eigenvector sigma_zz -0.7944 -0.0117 -0.6073 - -H 83 Anisotropy: -0.0464 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 83 Eigenvalue sigma_xx ************ -H 83 Eigenvector sigma_xx -0.9119 -0.3197 0.2576 -H 83 Eigenvalue sigma_yy ************ -H 83 Eigenvector sigma_yy -0.2813 0.9435 0.1752 -H 83 Eigenvalue sigma_zz ************ -H 83 Eigenvector sigma_zz 0.2990 -0.0873 0.9502 - -H 83 Anisotropy: ************ - -============ -Atom: H 84 -============ -H 84 Coordinates -5.765 4.192 10.007 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 84 Eigenvalue sigma_xx ************ -H 84 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 84 Eigenvalue sigma_yy ************ -H 84 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 84 Eigenvalue sigma_zz ************ -H 84 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 84 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 84 Eigenvalue sigma_xx ************ -H 84 Eigenvector sigma_xx 0.8735 0.4857 0.0335 -H 84 Eigenvalue sigma_yy ************ -H 84 Eigenvector sigma_yy -0.2353 0.4813 -0.8444 -H 84 Eigenvalue sigma_zz ************ -H 84 Eigenvector sigma_zz -0.4262 0.7297 0.5347 - -H 84 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0667 -0.0022 0.0287 - -0.0055 0.0576 0.0068 - 0.0458 0.0072 0.0283 - -H 84 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 - -H 84 Eigenvalue sigma_xx 0.0044 -H 84 Eigenvector sigma_xx -0.5143 -0.1479 0.8448 -H 84 Eigenvalue sigma_yy 0.0588 -H 84 Eigenvector sigma_yy -0.0870 0.9889 0.1202 -H 84 Eigenvalue sigma_zz 0.0894 -H 84 Eigenvector sigma_zz -0.8532 -0.0117 -0.5214 - -H 84 Anisotropy: 0.0578 - - J-coupling Diamagnetic - - -0.0541 -0.0008 -0.0213 - 0.0062 -0.0437 -0.0049 - -0.0338 -0.0035 -0.0204 - -H 84 Isotropic: -0.0394 10^19kg m^-2 s^-2 A^-2 - -H 84 Eigenvalue sigma_xx -0.0043 -H 84 Eigenvector sigma_xx -0.4860 -0.1258 0.8649 -H 84 Eigenvalue sigma_yy -0.0444 -H 84 Eigenvector sigma_yy -0.0516 0.9920 0.1153 -H 84 Eigenvalue sigma_zz -0.0696 -H 84 Eigenvector sigma_zz -0.8724 0.0114 -0.4886 - -H 84 Anisotropy: -0.0453 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 84 Eigenvalue sigma_xx ************ -H 84 Eigenvector sigma_xx 0.8732 0.4863 0.0334 -H 84 Eigenvalue sigma_yy ************ -H 84 Eigenvector sigma_yy -0.2258 0.4641 -0.8565 -H 84 Eigenvalue sigma_zz ************ -H 84 Eigenvector sigma_zz -0.4320 0.7403 0.5151 - -H 84 Anisotropy: ************ - -============ -Atom: H 85 -============ -H 85 Coordinates -4.112 2.495 9.303 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 85 Eigenvalue sigma_xx ************ -H 85 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -H 85 Eigenvalue sigma_yy ************ -H 85 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -H 85 Eigenvalue sigma_zz ************ -H 85 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 85 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 85 Eigenvalue sigma_xx ************ -H 85 Eigenvector sigma_xx -0.7656 -0.6358 -0.0985 -H 85 Eigenvalue sigma_yy ************ -H 85 Eigenvector sigma_yy 0.6430 -0.7612 -0.0843 -H 85 Eigenvalue sigma_zz ************ -H 85 Eigenvector sigma_zz 0.0214 0.1279 -0.9916 - -H 85 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0585 -0.0026 0.0212 - -0.0018 0.0682 0.0000 - 0.0472 -0.0017 0.0158 - -H 85 Isotropic: 0.0475 10^19kg m^-2 s^-2 A^-2 - -H 85 Eigenvalue sigma_xx -0.0031 -H 85 Eigenvector sigma_xx -0.4853 -0.0047 0.8743 -H 85 Eigenvalue sigma_yy 0.0677 -H 85 Eigenvector sigma_yy -0.2026 -0.9722 -0.1177 -H 85 Eigenvalue sigma_zz 0.0780 -H 85 Eigenvector sigma_zz 0.8506 -0.2343 0.4708 - -H 85 Anisotropy: 0.0457 - - J-coupling Diamagnetic - - -0.0512 0.0011 -0.0185 - 0.0029 -0.0552 0.0001 - -0.0301 0.0013 -0.0079 - -H 85 Isotropic: -0.0381 10^19kg m^-2 s^-2 A^-2 - -H 85 Eigenvalue sigma_xx 0.0030 -H 85 Eigenvector sigma_xx -0.4091 -0.0036 0.9125 -H 85 Eigenvalue sigma_yy -0.0546 -H 85 Eigenvector sigma_yy -0.2431 -0.9634 -0.1128 -H 85 Eigenvalue sigma_zz -0.0627 -H 85 Eigenvector sigma_zz 0.8795 -0.2680 0.3933 - -H 85 Anisotropy: -0.0369 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 85 Eigenvalue sigma_xx ************ -H 85 Eigenvector sigma_xx -0.7647 -0.6366 -0.0996 -H 85 Eigenvalue sigma_yy ************ -H 85 Eigenvector sigma_yy 0.6444 -0.7543 -0.1260 -H 85 Eigenvalue sigma_zz ************ -H 85 Eigenvector sigma_zz -0.0051 0.1606 -0.9870 - -H 85 Anisotropy: ************ - -============ -Atom: H 86 -============ -H 86 Coordinates -4.781 -2.656 10.979 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 86 Eigenvalue sigma_xx ************ -H 86 Eigenvector sigma_xx 0.8414 0.5348 0.0780 -H 86 Eigenvalue sigma_yy ************ -H 86 Eigenvector sigma_yy -0.5196 0.7608 0.3888 -H 86 Eigenvalue sigma_zz ************ -H 86 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 86 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 86 Eigenvalue sigma_xx ************ -H 86 Eigenvector sigma_xx 0.8966 0.4332 -0.0914 -H 86 Eigenvalue sigma_yy ************ -H 86 Eigenvector sigma_yy 0.3679 -0.8439 -0.3905 -H 86 Eigenvalue sigma_zz ************ -H 86 Eigenvector sigma_zz -0.2463 0.3165 -0.9160 - -H 86 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0376 -0.0027 0.0231 - 0.0054 0.0605 -0.0013 - 0.0398 0.0029 0.0100 - -H 86 Isotropic: 0.0360 10^19kg m^-2 s^-2 A^-2 - -H 86 Eigenvalue sigma_xx -0.0105 -H 86 Eigenvector sigma_xx -0.5465 0.0011 0.8375 -H 86 Eigenvalue sigma_yy 0.0574 -H 86 Eigenvector sigma_yy 0.7496 -0.4452 0.4897 -H 86 Eigenvalue sigma_zz 0.0613 -H 86 Eigenvector sigma_zz 0.3734 0.8954 0.2424 - -H 86 Anisotropy: 0.0379 - - J-coupling Diamagnetic - - -0.0290 -0.0012 -0.0162 - -0.0047 -0.0457 0.0017 - -0.0310 0.0008 -0.0058 - -H 86 Isotropic: -0.0268 10^19kg m^-2 s^-2 A^-2 - -H 86 Eigenvalue sigma_xx 0.0091 -H 86 Eigenvector sigma_xx -0.5298 0.0481 0.8468 -H 86 Eigenvalue sigma_yy -0.0426 -H 86 Eigenvector sigma_yy -0.7221 0.4981 -0.4801 -H 86 Eigenvalue sigma_zz -0.0468 -H 86 Eigenvector sigma_zz -0.4448 -0.8658 -0.2291 - -H 86 Anisotropy: -0.0301 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 86 Eigenvalue sigma_xx ************ -H 86 Eigenvector sigma_xx 0.8965 0.4332 -0.0923 -H 86 Eigenvalue sigma_yy ************ -H 86 Eigenvector sigma_yy 0.3676 -0.8440 -0.3905 -H 86 Eigenvalue sigma_zz ************ -H 86 Eigenvector sigma_zz -0.2471 0.3161 -0.9160 - -H 86 Anisotropy: ************ - -============ -Atom: H 87 -============ -H 87 Coordinates -4.545 -4.105 12.943 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 87 Eigenvalue sigma_xx ************ -H 87 Eigenvector sigma_xx 0.8420 0.5338 0.0775 -H 87 Eigenvalue sigma_yy ************ -H 87 Eigenvector sigma_yy -0.5186 0.7615 0.3888 -H 87 Eigenvalue sigma_zz ************ -H 87 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 87 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 87 Eigenvalue sigma_xx ************ -H 87 Eigenvector sigma_xx 0.8173 -0.4375 0.3749 -H 87 Eigenvalue sigma_yy ************ -H 87 Eigenvector sigma_yy 0.1250 0.7699 0.6258 -H 87 Eigenvalue sigma_zz ************ -H 87 Eigenvector sigma_zz -0.5624 -0.4646 0.6839 - -H 87 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0161 -0.0046 0.0204 - 0.0169 0.0410 -0.0071 - 0.0130 0.0015 0.0436 - -H 87 Isotropic: 0.0336 10^19kg m^-2 s^-2 A^-2 - -H 87 Eigenvalue sigma_xx 0.0069 -H 87 Eigenvector sigma_xx -0.8875 0.1941 0.4180 -H 87 Eigenvalue sigma_yy 0.0424 -H 87 Eigenvector sigma_yy 0.1716 0.9809 -0.0912 -H 87 Eigenvalue sigma_zz 0.0514 -H 87 Eigenvector sigma_zz 0.4277 0.0092 0.9039 - -H 87 Anisotropy: 0.0268 - - J-coupling Diamagnetic - - -0.0096 -0.0009 -0.0118 - -0.0148 -0.0307 0.0082 - -0.0126 0.0023 -0.0325 - -H 87 Isotropic: -0.0243 10^19kg m^-2 s^-2 A^-2 - -H 87 Eigenvalue sigma_xx -0.0014 -H 87 Eigenvector sigma_xx -0.8692 0.3025 0.3912 -H 87 Eigenvalue sigma_yy -0.0331 -H 87 Eigenvector sigma_yy -0.3951 -0.9005 -0.1817 -H 87 Eigenvalue sigma_zz -0.0383 -H 87 Eigenvector sigma_zz 0.2973 -0.3125 0.9022 - -H 87 Anisotropy: -0.0211 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 87 Eigenvalue sigma_xx ************ -H 87 Eigenvector sigma_xx 0.6987 -0.6425 0.3146 -H 87 Eigenvalue sigma_yy ************ -H 87 Eigenvector sigma_yy 0.2678 0.6427 0.7177 -H 87 Eigenvalue sigma_zz ************ -H 87 Eigenvector sigma_zz -0.6634 -0.4172 0.6212 - -H 87 Anisotropy: ************ - -============ -Atom: H 88 -============ -H 88 Coordinates -2.895 -3.581 14.692 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 88 Eigenvalue sigma_xx ************ -H 88 Eigenvector sigma_xx 0.8412 0.5351 0.0781 -H 88 Eigenvalue sigma_yy ************ -H 88 Eigenvector sigma_yy -0.5200 0.7606 0.3888 -H 88 Eigenvalue sigma_zz ************ -H 88 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 88 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 88 Eigenvalue sigma_xx ************ -H 88 Eigenvector sigma_xx -0.0279 -0.9304 0.3655 -H 88 Eigenvalue sigma_yy ************ -H 88 Eigenvector sigma_yy 0.8963 -0.1851 -0.4029 -H 88 Eigenvalue sigma_zz ************ -H 88 Eigenvector sigma_zz 0.4425 0.3164 0.8391 - -H 88 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0156 -0.0023 -0.0005 - 0.0069 0.0684 -0.0016 - -0.0258 -0.0006 0.0880 - -H 88 Isotropic: 0.0469 10^19kg m^-2 s^-2 A^-2 - -H 88 Eigenvalue sigma_xx -0.0173 -H 88 Eigenvector sigma_xx -0.9920 0.0251 -0.1236 -H 88 Eigenvalue sigma_yy 0.0684 -H 88 Eigenvector sigma_yy -0.0168 -0.9976 -0.0673 -H 88 Eigenvalue sigma_zz 0.0897 -H 88 Eigenvector sigma_zz 0.1250 0.0647 -0.9900 - -H 88 Anisotropy: 0.0642 - - J-coupling Diamagnetic - - 0.0153 0.0004 -0.0013 - -0.0078 -0.0470 0.0035 - 0.0185 0.0018 -0.0601 - -H 88 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 - -H 88 Eigenvalue sigma_xx 0.0164 -H 88 Eigenvector sigma_xx 0.9926 -0.0528 0.1098 -H 88 Eigenvalue sigma_yy -0.0466 -H 88 Eigenvector sigma_yy -0.0289 -0.9775 -0.2090 -H 88 Eigenvalue sigma_zz -0.0617 -H 88 Eigenvector sigma_zz -0.1184 -0.2043 0.9717 - -H 88 Anisotropy: -0.0466 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 88 Eigenvalue sigma_xx ************ -H 88 Eigenvector sigma_xx -0.0508 -0.9372 0.3451 -H 88 Eigenvalue sigma_yy ************ -H 88 Eigenvector sigma_yy 0.8959 -0.1955 -0.3990 -H 88 Eigenvalue sigma_zz ************ -H 88 Eigenvector sigma_zz 0.4414 0.2889 0.8496 - -H 88 Anisotropy: ************ - -============ -Atom: H 89 -============ -H 89 Coordinates -1.409 -1.636 14.421 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 89 Eigenvalue sigma_xx ************ -H 89 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -H 89 Eigenvalue sigma_yy ************ -H 89 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -H 89 Eigenvalue sigma_zz ************ -H 89 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 89 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 89 Eigenvalue sigma_xx ************ -H 89 Eigenvector sigma_xx 0.3415 0.4563 0.8217 -H 89 Eigenvalue sigma_yy ************ -H 89 Eigenvector sigma_yy -0.9120 0.3722 0.1724 -H 89 Eigenvalue sigma_zz ************ -H 89 Eigenvector sigma_zz -0.2272 -0.8083 0.5432 - -H 89 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0300 0.0047 -0.0268 - 0.0004 0.0977 -0.0001 - -0.0451 -0.0011 0.0948 - -H 89 Isotropic: 0.0542 10^19kg m^-2 s^-2 A^-2 - -H 89 Eigenvalue sigma_xx -0.0396 -H 89 Eigenvector sigma_xx 0.9660 -0.0167 0.2582 -H 89 Eigenvalue sigma_yy 0.0975 -H 89 Eigenvector sigma_yy -0.0293 0.9844 0.1735 -H 89 Eigenvalue sigma_zz 0.1046 -H 89 Eigenvector sigma_zz -0.2571 -0.1752 0.9504 - -H 89 Anisotropy: 0.0757 - - J-coupling Diamagnetic - - 0.0277 0.0008 0.0111 - 0.0001 -0.0631 -0.0003 - 0.0330 0.0011 -0.0600 - -H 89 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 - -H 89 Eigenvalue sigma_xx 0.0329 -H 89 Eigenvector sigma_xx -0.9730 -0.0052 -0.2305 -H 89 Eigenvalue sigma_yy -0.0630 -H 89 Eigenvector sigma_yy 0.0359 -0.9910 -0.1293 -H 89 Eigenvalue sigma_zz -0.0652 -H 89 Eigenvector sigma_zz -0.2278 -0.1341 0.9644 - -H 89 Anisotropy: -0.0502 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 89 Eigenvalue sigma_xx ************ -H 89 Eigenvector sigma_xx 0.3959 0.5802 0.7117 -H 89 Eigenvalue sigma_yy ************ -H 89 Eigenvector sigma_yy -0.9036 0.3844 0.1893 -H 89 Eigenvalue sigma_zz ************ -H 89 Eigenvector sigma_zz -0.1637 -0.7180 0.6765 - -H 89 Anisotropy: ************ - -============ -Atom: H 90 -============ -H 90 Coordinates -1.625 -0.182 12.459 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 90 Eigenvalue sigma_xx ************ -H 90 Eigenvector sigma_xx 0.8395 0.5376 0.0792 -H 90 Eigenvalue sigma_yy ************ -H 90 Eigenvector sigma_yy -0.5226 0.7588 0.3887 -H 90 Eigenvalue sigma_zz ************ -H 90 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 - -H 90 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 90 Eigenvalue sigma_xx ************ -H 90 Eigenvector sigma_xx -0.5114 -0.8477 -0.1410 -H 90 Eigenvalue sigma_yy ************ -H 90 Eigenvector sigma_yy -0.1157 0.2305 -0.9662 -H 90 Eigenvalue sigma_zz ************ -H 90 Eigenvector sigma_zz 0.8515 -0.4778 -0.2159 - -H 90 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0084 0.0064 -0.0193 - -0.0048 0.0908 0.0060 - -0.0307 0.0034 0.0602 - -H 90 Isotropic: 0.0532 10^19kg m^-2 s^-2 A^-2 - -H 90 Eigenvalue sigma_xx -0.0017 -H 90 Eigenvector sigma_xx -0.9265 0.0267 -0.3754 -H 90 Eigenvalue sigma_yy 0.0695 -H 90 Eigenvector sigma_yy -0.3736 -0.1857 0.9088 -H 90 Eigenvalue sigma_zz 0.0917 -H 90 Eigenvector sigma_zz 0.0454 -0.9823 -0.1820 - -H 90 Anisotropy: 0.0578 - - J-coupling Diamagnetic - - -0.0019 -0.0025 0.0075 - 0.0065 -0.0581 -0.0036 - 0.0168 -0.0018 -0.0350 - -H 90 Isotropic: -0.0317 10^19kg m^-2 s^-2 A^-2 - -H 90 Eigenvalue sigma_xx 0.0021 -H 90 Eigenvector sigma_xx 0.9505 0.0176 0.3102 -H 90 Eigenvalue sigma_yy -0.0385 -H 90 Eigenvector sigma_yy -0.3035 -0.1613 0.9391 -H 90 Eigenvalue sigma_zz -0.0587 -H 90 Eigenvector sigma_zz -0.0666 0.9868 0.1479 - -H 90 Anisotropy: -0.0405 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 90 Eigenvalue sigma_xx ************ -H 90 Eigenvector sigma_xx -0.5113 -0.8477 -0.1412 -H 90 Eigenvalue sigma_yy ************ -H 90 Eigenvector sigma_yy -0.1152 0.2304 -0.9662 -H 90 Eigenvalue sigma_zz ************ -H 90 Eigenvector sigma_zz 0.8517 -0.4777 -0.2155 - -H 90 Anisotropy: ************ - -============ -Atom: H 91 -============ -H 91 Coordinates 8.639 -1.147 2.250 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 91 Eigenvalue sigma_xx ************ -H 91 Eigenvector sigma_xx 0.8425 0.5331 0.0772 -H 91 Eigenvalue sigma_yy ************ -H 91 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -H 91 Eigenvalue sigma_zz ************ -H 91 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 91 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 91 Eigenvalue sigma_xx ************ -H 91 Eigenvector sigma_xx -0.3819 0.8600 0.3384 -H 91 Eigenvalue sigma_yy ************ -H 91 Eigenvector sigma_yy 0.8413 0.4750 -0.2579 -H 91 Eigenvalue sigma_zz ************ -H 91 Eigenvector sigma_zz 0.3826 -0.1862 0.9050 - -H 91 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0524 0.0048 0.0005 - -0.0019 0.0666 -0.0010 - 0.0260 -0.0067 0.0851 - -H 91 Isotropic: 0.0331 10^19kg m^-2 s^-2 A^-2 - -H 91 Eigenvalue sigma_xx -0.0536 -H 91 Eigenvector sigma_xx 0.9953 -0.0153 -0.0953 -H 91 Eigenvalue sigma_yy 0.0659 -H 91 Eigenvector sigma_yy 0.0320 0.9838 0.1763 -H 91 Eigenvalue sigma_zz 0.0870 -H 91 Eigenvector sigma_zz -0.0910 0.1786 -0.9797 - -H 91 Anisotropy: 0.0809 - - J-coupling Diamagnetic - - 0.0385 0.0001 -0.0075 - 0.0030 -0.0344 0.0017 - -0.0124 0.0021 -0.0388 - -H 91 Isotropic: -0.0116 10^19kg m^-2 s^-2 A^-2 - -H 91 Eigenvalue sigma_xx -0.0337 -H 91 Eigenvector sigma_xx 0.0223 0.9502 0.3107 -H 91 Eigenvalue sigma_yy 0.0398 -H 91 Eigenvector sigma_yy 0.9920 0.0176 -0.1251 -H 91 Eigenvalue sigma_zz -0.0408 -H 91 Eigenvector sigma_zz -0.1243 0.3110 -0.9422 - -H 91 Anisotropy: -0.0438 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 91 Eigenvalue sigma_xx ************ -H 91 Eigenvector sigma_xx -0.3748 0.8648 0.3342 -H 91 Eigenvalue sigma_yy ************ -H 91 Eigenvector sigma_yy 0.8402 0.4692 -0.2717 -H 91 Eigenvalue sigma_zz ************ -H 91 Eigenvector sigma_zz 0.3918 -0.1789 0.9025 - -H 91 Anisotropy: ************ - -============ -Atom: H 92 -============ -H 92 Coordinates 8.936 0.978 1.033 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 92 Eigenvalue sigma_xx ************ -H 92 Eigenvector sigma_xx 0.8422 0.5336 0.0774 -H 92 Eigenvalue sigma_yy ************ -H 92 Eigenvector sigma_yy -0.5183 0.7617 0.3888 -H 92 Eigenvalue sigma_zz ************ -H 92 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -H 92 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 92 Eigenvalue sigma_xx ************ -H 92 Eigenvector sigma_xx -0.1614 -0.9434 -0.2897 -H 92 Eigenvalue sigma_yy ************ -H 92 Eigenvector sigma_yy -0.7687 -0.0639 0.6364 -H 92 Eigenvalue sigma_zz ************ -H 92 Eigenvector sigma_zz -0.6189 0.3254 -0.7149 - -H 92 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0478 0.0211 -0.0132 - 0.0275 0.0633 0.0040 - -0.0002 -0.0111 0.1056 - -H 92 Isotropic: 0.0404 10^19kg m^-2 s^-2 A^-2 - -H 92 Eigenvalue sigma_xx -0.0531 -H 92 Eigenvector sigma_xx 0.9785 -0.2031 0.0367 -H 92 Eigenvalue sigma_yy 0.0678 -H 92 Eigenvector sigma_yy -0.1970 -0.9722 -0.1266 -H 92 Eigenvalue sigma_zz 0.1064 -H 92 Eigenvector sigma_zz -0.0613 -0.1166 0.9913 - -H 92 Anisotropy: 0.0991 - - J-coupling Diamagnetic - - 0.0373 -0.0099 0.0006 - -0.0154 -0.0306 0.0012 - 0.0030 0.0036 -0.0494 - -H 92 Isotropic: -0.0142 10^19kg m^-2 s^-2 A^-2 - -H 92 Eigenvalue sigma_xx -0.0325 -H 92 Eigenvector sigma_xx 0.1726 0.9722 0.1580 -H 92 Eigenvalue sigma_yy 0.0397 -H 92 Eigenvector sigma_yy 0.9841 -0.1771 0.0150 -H 92 Eigenvalue sigma_zz -0.0498 -H 92 Eigenvector sigma_zz -0.0426 -0.1529 0.9873 - -H 92 Anisotropy: -0.0534 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 92 Eigenvalue sigma_xx ************ -H 92 Eigenvector sigma_xx -0.1643 -0.9434 -0.2881 -H 92 Eigenvalue sigma_yy ************ -H 92 Eigenvector sigma_yy -0.7276 -0.0813 0.6812 -H 92 Eigenvalue sigma_zz ************ -H 92 Eigenvector sigma_zz -0.6661 0.3215 -0.6730 - -H 92 Anisotropy: ************ - -============ -Atom: H 93 -============ -H 93 Coordinates 7.189 1.760 -0.507 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 93 Eigenvalue sigma_xx ************ -H 93 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 93 Eigenvalue sigma_yy ************ -H 93 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 93 Eigenvalue sigma_zz ************ -H 93 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 93 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 93 Eigenvalue sigma_xx ************ -H 93 Eigenvector sigma_xx 0.5212 0.7902 0.3224 -H 93 Eigenvalue sigma_yy ************ -H 93 Eigenvector sigma_yy -0.4389 0.5722 -0.6928 -H 93 Eigenvalue sigma_zz ************ -H 93 Eigenvector sigma_zz -0.7319 0.2196 0.6450 - -H 93 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0189 -0.0010 0.0012 - -0.0035 0.0707 0.0092 - -0.0123 0.0025 0.1031 - -H 93 Isotropic: 0.0516 10^19kg m^-2 s^-2 A^-2 - -H 93 Eigenvalue sigma_xx -0.0192 -H 93 Eigenvector sigma_xx 0.9988 0.0217 0.0444 -H 93 Eigenvalue sigma_yy 0.0697 -H 93 Eigenvector sigma_yy -0.0137 0.9847 -0.1738 -H 93 Eigenvalue sigma_zz 0.1044 -H 93 Eigenvector sigma_zz -0.0475 0.1730 0.9838 - -H 93 Anisotropy: 0.0792 - - J-coupling Diamagnetic - - 0.0179 -0.0002 -0.0013 - 0.0082 -0.0537 -0.0019 - 0.0080 -0.0019 -0.0714 - -H 93 Isotropic: -0.0357 10^19kg m^-2 s^-2 A^-2 - -H 93 Eigenvalue sigma_xx 0.0183 -H 93 Eigenvector sigma_xx -0.9978 -0.0548 -0.0361 -H 93 Eigenvalue sigma_yy -0.0537 -H 93 Eigenvector sigma_yy -0.0503 0.9920 -0.1155 -H 93 Eigenvalue sigma_zz -0.0718 -H 93 Eigenvector sigma_zz -0.0422 0.1134 0.9927 - -H 93 Anisotropy: -0.0541 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 93 Eigenvalue sigma_xx ************ -H 93 Eigenvector sigma_xx -0.5300 -0.7833 -0.3249 -H 93 Eigenvalue sigma_yy ************ -H 93 Eigenvector sigma_yy 0.3600 -0.5547 0.7501 -H 93 Eigenvalue sigma_zz ************ -H 93 Eigenvector sigma_zz -0.7678 0.2806 0.5760 - -H 93 Anisotropy: ************ - -============ -Atom: H 94 -============ -H 94 Coordinates 5.194 0.398 -0.917 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 94 Eigenvalue sigma_xx ************ -H 94 Eigenvector sigma_xx 0.8427 0.5329 0.0771 -H 94 Eigenvalue sigma_yy ************ -H 94 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 94 Eigenvalue sigma_zz ************ -H 94 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 94 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 94 Eigenvalue sigma_xx ************ -H 94 Eigenvector sigma_xx 0.9153 0.3926 -0.0897 -H 94 Eigenvalue sigma_yy ************ -H 94 Eigenvector sigma_yy -0.2871 0.4799 -0.8290 -H 94 Eigenvalue sigma_zz ************ -H 94 Eigenvector sigma_zz -0.2825 0.7845 0.5520 - -H 94 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0363 -0.0219 0.0312 - -0.0055 0.0322 0.0119 - 0.0166 0.0101 0.0464 - -H 94 Isotropic: 0.0141 10^19kg m^-2 s^-2 A^-2 - -H 94 Eigenvalue sigma_xx 0.0331 -H 94 Eigenvector sigma_xx 0.2748 -0.9233 0.2684 -H 94 Eigenvalue sigma_yy -0.0460 -H 94 Eigenvector sigma_yy 0.9420 0.2026 -0.2676 -H 94 Eigenvalue sigma_zz 0.0553 -H 94 Eigenvector sigma_zz 0.1927 0.3263 0.9254 - -H 94 Anisotropy: 0.0618 - - J-coupling Diamagnetic - - 0.0354 0.0070 -0.0130 - 0.0109 -0.0298 -0.0026 - -0.0177 -0.0037 -0.0358 - -H 94 Isotropic: -0.0101 10^19kg m^-2 s^-2 A^-2 - -H 94 Eigenvalue sigma_xx -0.0308 -H 94 Eigenvector sigma_xx 0.1614 -0.9791 0.1234 -H 94 Eigenvalue sigma_yy -0.0392 -H 94 Eigenvector sigma_yy 0.1820 0.1524 0.9714 -H 94 Eigenvalue sigma_zz 0.0399 -H 94 Eigenvector sigma_zz -0.9700 -0.1344 0.2028 - -H 94 Anisotropy: 0.0749 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 94 Eigenvalue sigma_xx ************ -H 94 Eigenvector sigma_xx 0.9117 0.3997 -0.0945 -H 94 Eigenvalue sigma_yy ************ -H 94 Eigenvector sigma_yy -0.2849 0.4495 -0.8466 -H 94 Eigenvalue sigma_zz ************ -H 94 Eigenvector sigma_zz -0.2959 0.7988 0.5237 - -H 94 Anisotropy: ************ - -============ -Atom: H 95 -============ -H 95 Coordinates 4.894 -1.740 0.247 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 95 Eigenvalue sigma_xx ************ -H 95 Eigenvector sigma_xx 0.8426 0.5331 0.0772 -H 95 Eigenvalue sigma_yy ************ -H 95 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -H 95 Eigenvalue sigma_zz ************ -H 95 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 95 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 95 Eigenvalue sigma_xx ************ -H 95 Eigenvector sigma_xx 0.9474 0.2262 -0.2263 -H 95 Eigenvalue sigma_yy ************ -H 95 Eigenvector sigma_yy 0.2603 -0.9561 0.1344 -H 95 Eigenvalue sigma_zz ************ -H 95 Eigenvector sigma_zz 0.1860 0.1862 0.9647 - -H 95 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0644 -0.0132 0.0304 - 0.0227 0.0143 0.0060 - -0.0034 0.0033 0.0423 - -H 95 Isotropic: -0.0026 10^19kg m^-2 s^-2 A^-2 - -H 95 Eigenvalue sigma_xx 0.0136 -H 95 Eigenvector sigma_xx -0.0305 -0.9846 0.1724 -H 95 Eigenvalue sigma_yy 0.0449 -H 95 Eigenvector sigma_yy -0.1278 -0.1673 -0.9776 -H 95 Eigenvalue sigma_zz -0.0663 -H 95 Eigenvector sigma_zz 0.9913 -0.0518 -0.1207 - -H 95 Anisotropy: -0.0956 - - J-coupling Diamagnetic - - 0.0534 -0.0026 -0.0088 - -0.0159 -0.0226 0.0021 - 0.0010 0.0019 -0.0371 - -H 95 Isotropic: -0.0021 10^19kg m^-2 s^-2 A^-2 - -H 95 Eigenvalue sigma_xx -0.0236 -H 95 Eigenvector sigma_xx 0.1245 0.9862 0.1089 -H 95 Eigenvalue sigma_yy -0.0374 -H 95 Eigenvector sigma_yy 0.0308 -0.1136 0.9931 -H 95 Eigenvalue sigma_zz 0.0547 -H 95 Eigenvector sigma_zz 0.9917 -0.1202 -0.0445 - -H 95 Anisotropy: 0.0852 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 95 Eigenvalue sigma_xx ************ -H 95 Eigenvector sigma_xx 0.9468 0.2281 -0.2269 -H 95 Eigenvalue sigma_yy ************ -H 95 Eigenvector sigma_yy 0.2650 -0.9528 0.1479 -H 95 Eigenvalue sigma_zz ************ -H 95 Eigenvector sigma_zz 0.1825 0.2002 0.9626 - -H 95 Anisotropy: ************ - -============ -Atom: H 96 -============ -H 96 Coordinates 6.716 -1.201 4.316 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 96 Eigenvalue sigma_xx ************ -H 96 Eigenvector sigma_xx 0.8439 0.5310 0.0763 -H 96 Eigenvalue sigma_yy ************ -H 96 Eigenvector sigma_yy -0.5156 0.7635 0.3889 -H 96 Eigenvalue sigma_zz ************ -H 96 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 - -H 96 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 96 Eigenvalue sigma_xx ************ -H 96 Eigenvector sigma_xx -0.9747 0.0519 0.2176 -H 96 Eigenvalue sigma_yy ************ -H 96 Eigenvector sigma_yy 0.0834 0.9869 0.1380 -H 96 Eigenvalue sigma_zz ************ -H 96 Eigenvector sigma_zz 0.2076 -0.1527 0.9662 - -H 96 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0157 -0.0051 0.0055 - 0.0086 0.0700 -0.0023 - -0.0046 0.0001 0.0585 - -H 96 Isotropic: 0.0376 10^19kg m^-2 s^-2 A^-2 - -H 96 Eigenvalue sigma_xx -0.0157 -H 96 Eigenvector sigma_xx 0.9998 -0.0206 -0.0062 -H 96 Eigenvalue sigma_yy 0.0584 -H 96 Eigenvector sigma_yy -0.0081 -0.0916 -0.9958 -H 96 Eigenvalue sigma_zz 0.0701 -H 96 Eigenvector sigma_zz 0.0200 0.9956 -0.0917 - -H 96 Anisotropy: 0.0488 - - J-coupling Diamagnetic - - 0.0107 0.0008 -0.0019 - -0.0091 -0.0571 0.0051 - 0.0086 0.0000 -0.0434 - -H 96 Isotropic: -0.0299 10^19kg m^-2 s^-2 A^-2 - -H 96 Eigenvalue sigma_xx 0.0111 -H 96 Eigenvector sigma_xx -0.9966 0.0590 -0.0580 -H 96 Eigenvalue sigma_yy -0.0431 -H 96 Eigenvector sigma_yy 0.0458 -0.1910 -0.9805 -H 96 Eigenvalue sigma_zz -0.0579 -H 96 Eigenvector sigma_zz -0.0689 -0.9798 0.1876 - -H 96 Anisotropy: -0.0419 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 96 Eigenvalue sigma_xx ************ -H 96 Eigenvector sigma_xx -0.9746 0.0528 0.2178 -H 96 Eigenvalue sigma_yy ************ -H 96 Eigenvector sigma_yy 0.0847 0.9865 0.1399 -H 96 Eigenvalue sigma_zz ************ -H 96 Eigenvector sigma_zz 0.2074 -0.1548 0.9659 - -H 96 Anisotropy: ************ - -============ -Atom: H 97 -============ -H 97 Coordinates 7.761 -1.332 6.547 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 97 Eigenvalue sigma_xx ************ -H 97 Eigenvector sigma_xx 0.8415 0.5345 0.0779 -H 97 Eigenvalue sigma_yy ************ -H 97 Eigenvector sigma_yy -0.5193 0.7610 0.3888 -H 97 Eigenvalue sigma_zz ************ -H 97 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 97 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 97 Eigenvalue sigma_xx ************ -H 97 Eigenvector sigma_xx 0.9741 0.0178 -0.2253 -H 97 Eigenvalue sigma_yy ************ -H 97 Eigenvector sigma_yy -0.1258 -0.7856 -0.6059 -H 97 Eigenvalue sigma_zz ************ -H 97 Eigenvector sigma_zz 0.1878 -0.6185 0.7630 - -H 97 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0307 -0.0029 0.0144 - 0.0082 0.0768 -0.0060 - 0.0294 0.0054 0.0197 - -H 97 Isotropic: 0.0424 10^19kg m^-2 s^-2 A^-2 - -H 97 Eigenvalue sigma_xx 0.0026 -H 97 Eigenvector sigma_xx -0.6158 0.0252 0.7875 -H 97 Eigenvalue sigma_yy 0.0476 -H 97 Eigenvector sigma_yy -0.7850 0.0665 -0.6160 -H 97 Eigenvalue sigma_zz 0.0769 -H 97 Eigenvector sigma_zz -0.0679 -0.9975 -0.0212 - -H 97 Anisotropy: 0.0518 - - J-coupling Diamagnetic - - -0.0241 0.0009 -0.0110 - -0.0083 -0.0562 0.0057 - -0.0216 -0.0019 -0.0114 - -H 97 Isotropic: -0.0306 10^19kg m^-2 s^-2 A^-2 - -H 97 Eigenvalue sigma_xx 0.0000 -H 97 Eigenvector sigma_xx -0.5665 0.0654 0.8215 -H 97 Eigenvalue sigma_yy -0.0351 -H 97 Eigenvector sigma_yy -0.8165 0.0902 -0.5702 -H 97 Eigenvalue sigma_zz -0.0567 -H 97 Eigenvector sigma_zz -0.1114 -0.9938 0.0023 - -H 97 Anisotropy: -0.0391 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 97 Eigenvalue sigma_xx ************ -H 97 Eigenvector sigma_xx 0.9741 0.0171 -0.2254 -H 97 Eigenvalue sigma_yy ************ -H 97 Eigenvector sigma_yy 0.1250 0.7903 0.5998 -H 97 Eigenvalue sigma_zz ************ -H 97 Eigenvector sigma_zz -0.1884 0.6124 -0.7677 - -H 97 Anisotropy: ************ - -============ -Atom: H 98 -============ -H 98 Coordinates 8.977 -3.359 7.227 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 98 Eigenvalue sigma_xx ************ -H 98 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -H 98 Eigenvalue sigma_yy ************ -H 98 Eigenvector sigma_yy -0.5167 0.7628 0.3888 -H 98 Eigenvalue sigma_zz ************ -H 98 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -H 98 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 98 Eigenvalue sigma_xx ************ -H 98 Eigenvector sigma_xx 0.8752 0.4838 -0.0046 -H 98 Eigenvalue sigma_yy ************ -H 98 Eigenvector sigma_yy -0.4443 0.8075 0.3879 -H 98 Eigenvalue sigma_zz ************ -H 98 Eigenvector sigma_zz 0.1914 -0.3374 0.9217 - -H 98 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0513 -0.0016 0.0206 - -0.0048 0.0730 0.0022 - 0.0508 0.0062 0.0137 - -H 98 Isotropic: 0.0460 10^19kg m^-2 s^-2 A^-2 - -H 98 Eigenvalue sigma_xx -0.0082 -H 98 Eigenvector sigma_xx -0.5158 -0.0648 0.8542 -H 98 Eigenvalue sigma_yy 0.0725 -H 98 Eigenvector sigma_yy 0.7004 0.5422 0.4641 -H 98 Eigenvalue sigma_zz 0.0738 -H 98 Eigenvector sigma_zz -0.4932 0.8377 -0.2343 - -H 98 Anisotropy: 0.0416 - - J-coupling Diamagnetic - - -0.0417 0.0005 -0.0165 - 0.0022 -0.0521 -0.0025 - -0.0377 -0.0029 -0.0053 - -H 98 Isotropic: -0.0331 10^19kg m^-2 s^-2 A^-2 - -H 98 Eigenvalue sigma_xx 0.0093 -H 98 Eigenvector sigma_xx -0.4698 -0.0491 0.8814 -H 98 Eigenvalue sigma_yy -0.0523 -H 98 Eigenvector sigma_yy -0.0430 0.9985 0.0327 -H 98 Eigenvalue sigma_zz -0.0562 -H 98 Eigenvector sigma_zz -0.8817 -0.0226 -0.4712 - -H 98 Anisotropy: -0.0347 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 98 Eigenvalue sigma_xx ************ -H 98 Eigenvector sigma_xx 0.8752 0.4837 -0.0046 -H 98 Eigenvalue sigma_yy ************ -H 98 Eigenvector sigma_yy -0.4443 0.8075 0.3879 -H 98 Eigenvalue sigma_zz ************ -H 98 Eigenvector sigma_zz 0.1914 -0.3374 0.9217 - -H 98 Anisotropy: ************ - -============ -Atom: H 99 -============ -H 99 Coordinates 9.224 -5.235 5.652 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 99 Eigenvalue sigma_xx ************ -H 99 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -H 99 Eigenvalue sigma_yy ************ -H 99 Eigenvector sigma_yy -0.5172 0.7624 0.3888 -H 99 Eigenvalue sigma_zz ************ -H 99 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 99 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 99 Eigenvalue sigma_xx ************ -H 99 Eigenvector sigma_xx 0.4682 0.8820 0.0537 -H 99 Eigenvalue sigma_yy ************ -H 99 Eigenvector sigma_yy -0.8339 0.4209 0.3569 -H 99 Eigenvalue sigma_zz ************ -H 99 Eigenvector sigma_zz 0.2922 -0.2119 0.9326 - -H 99 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0350 0.0020 0.0148 - -0.0163 0.0515 0.0093 - 0.0419 0.0025 0.0523 - -H 99 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 - -H 99 Eigenvalue sigma_xx 0.0118 -H 99 Eigenvector sigma_xx 0.7814 0.2274 -0.5812 -H 99 Eigenvalue sigma_yy 0.0537 -H 99 Eigenvector sigma_yy -0.1980 0.9735 0.1147 -H 99 Eigenvalue sigma_zz 0.0733 -H 99 Eigenvector sigma_zz 0.5918 0.0255 0.8057 - -H 99 Anisotropy: 0.0405 - - J-coupling Diamagnetic - - -0.0320 -0.0006 -0.0142 - 0.0115 -0.0331 -0.0077 - -0.0256 -0.0029 -0.0303 - -H 99 Isotropic: -0.0318 10^19kg m^-2 s^-2 A^-2 - -H 99 Eigenvalue sigma_xx -0.0089 -H 99 Eigenvector sigma_xx 0.6624 0.2980 -0.6873 -H 99 Eigenvalue sigma_yy -0.0354 -H 99 Eigenvector sigma_yy -0.1945 0.9544 0.2264 -H 99 Eigenvalue sigma_zz -0.0510 -H 99 Eigenvector sigma_zz 0.7235 -0.0163 0.6902 - -H 99 Anisotropy: -0.0289 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 99 Eigenvalue sigma_xx ************ -H 99 Eigenvector sigma_xx 0.4366 0.8962 0.0791 -H 99 Eigenvalue sigma_yy ************ -H 99 Eigenvector sigma_yy -0.8533 0.3847 0.3519 -H 99 Eigenvalue sigma_zz ************ -H 99 Eigenvector sigma_zz 0.2849 -0.2212 0.9327 - -H 99 Anisotropy: ************ - -============ -Atom: H 100 -============ -H 100 Coordinates 8.210 -5.100 3.412 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 100 Eigenvalue sigma_xx ************ -H 100 Eigenvector sigma_xx 0.8425 0.5331 0.0772 -H 100 Eigenvalue sigma_yy ************ -H 100 Eigenvector sigma_yy -0.5178 0.7620 0.3888 -H 100 Eigenvalue sigma_zz ************ -H 100 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 100 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 100 Eigenvalue sigma_xx ************ -H 100 Eigenvector sigma_xx 0.4800 0.6260 0.6145 -H 100 Eigenvalue sigma_yy ************ -H 100 Eigenvector sigma_yy 0.8562 -0.4869 -0.1729 -H 100 Eigenvalue sigma_zz ************ -H 100 Eigenvector sigma_zz -0.1910 -0.6091 0.7697 - -H 100 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0004 -0.0006 0.0066 - -0.0172 0.0513 0.0094 - 0.0067 -0.0033 0.0916 - -H 100 Isotropic: 0.0475 10^19kg m^-2 s^-2 A^-2 - -H 100 Eigenvalue sigma_xx -0.0024 -H 100 Eigenvector sigma_xx 0.9830 0.1675 -0.0749 -H 100 Eigenvalue sigma_yy 0.0527 -H 100 Eigenvector sigma_yy 0.1714 -0.9840 0.0489 -H 100 Eigenvalue sigma_zz 0.0922 -H 100 Eigenvector sigma_zz 0.0656 0.0609 0.9960 - -H 100 Anisotropy: 0.0671 - - J-coupling Diamagnetic - - -0.0032 0.0012 -0.0078 - 0.0120 -0.0333 -0.0059 - 0.0016 0.0013 -0.0597 - -H 100 Isotropic: -0.0321 10^19kg m^-2 s^-2 A^-2 - -H 100 Eigenvalue sigma_xx -0.0016 -H 100 Eigenvector sigma_xx 0.9760 0.2092 -0.0600 -H 100 Eigenvalue sigma_yy -0.0346 -H 100 Eigenvector sigma_yy 0.2129 -0.9751 0.0626 -H 100 Eigenvalue sigma_zz -0.0600 -H 100 Eigenvector sigma_zz 0.0454 0.0738 0.9962 - -H 100 Anisotropy: -0.0419 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 100 Eigenvalue sigma_xx ************ -H 100 Eigenvector sigma_xx 0.8612 -0.4809 -0.1647 -H 100 Eigenvalue sigma_yy ************ -H 100 Eigenvector sigma_yy 0.4687 0.6259 0.6233 -H 100 Eigenvalue sigma_zz ************ -H 100 Eigenvector sigma_zz -0.1966 -0.6140 0.7644 - -H 100 Anisotropy: ************ - -============ -Atom: H 101 -============ -H 101 Coordinates 4.547 -1.130 2.994 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 101 Eigenvalue sigma_xx ************ -H 101 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 101 Eigenvalue sigma_yy ************ -H 101 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 101 Eigenvalue sigma_zz ************ -H 101 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 101 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 101 Eigenvalue sigma_xx ************ -H 101 Eigenvector sigma_xx -0.9650 -0.1104 0.2377 -H 101 Eigenvalue sigma_yy ************ -H 101 Eigenvector sigma_yy 0.1476 -0.9784 0.1446 -H 101 Eigenvalue sigma_zz ************ -H 101 Eigenvector sigma_zz -0.2166 -0.1747 -0.9605 - -H 101 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0613 -0.0158 -0.0073 - -0.0239 0.0392 -0.0001 - -0.0358 -0.0008 0.0431 - -H 101 Isotropic: 0.0070 10^19kg m^-2 s^-2 A^-2 - -H 101 Eigenvalue sigma_xx 0.0409 -H 101 Eigenvector sigma_xx 0.0670 -0.8717 0.4854 -H 101 Eigenvalue sigma_yy 0.0492 -H 101 Eigenvector sigma_yy -0.2486 0.4566 0.8543 -H 101 Eigenvalue sigma_zz -0.0692 -H 101 Eigenvector sigma_zz -0.9663 -0.1779 -0.1861 - -H 101 Anisotropy: -0.1142 - - J-coupling Diamagnetic - - 0.0450 -0.0008 0.0215 - 0.0193 -0.0512 0.0092 - 0.0308 0.0019 -0.0458 - -H 101 Isotropic: -0.0173 10^19kg m^-2 s^-2 A^-2 - -H 101 Eigenvalue sigma_xx -0.0495 -H 101 Eigenvector sigma_xx 0.2470 -0.7335 -0.6333 -H 101 Eigenvalue sigma_yy 0.0531 -H 101 Eigenvector sigma_yy -0.9606 -0.0991 -0.2598 -H 101 Eigenvalue sigma_zz -0.0555 -H 101 Eigenvector sigma_zz 0.1278 0.6725 -0.7290 - -H 101 Anisotropy: -0.0573 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 101 Eigenvalue sigma_xx ************ -H 101 Eigenvector sigma_xx 0.9569 0.1526 -0.2471 -H 101 Eigenvalue sigma_yy ************ -H 101 Eigenvector sigma_yy 0.2428 -0.8873 0.3922 -H 101 Eigenvalue sigma_zz ************ -H 101 Eigenvector sigma_zz 0.1594 0.4353 0.8861 - -H 101 Anisotropy: ************ - -============ -Atom: H 102 -============ -H 102 Coordinates 2.242 -1.316 3.798 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 102 Eigenvalue sigma_xx ************ -H 102 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 102 Eigenvalue sigma_yy ************ -H 102 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -H 102 Eigenvalue sigma_zz ************ -H 102 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 102 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 102 Eigenvalue sigma_xx ************ -H 102 Eigenvector sigma_xx 0.9680 0.2264 -0.1083 -H 102 Eigenvalue sigma_yy ************ -H 102 Eigenvector sigma_yy -0.1889 0.9413 0.2796 -H 102 Eigenvalue sigma_zz ************ -H 102 Eigenvector sigma_zz 0.1653 -0.2502 0.9540 - -H 102 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0975 -0.0234 -0.0305 - -0.0370 -0.0497 -0.0015 - -0.0809 0.0020 -0.0908 - -H 102 Isotropic: -0.0793 10^19kg m^-2 s^-2 A^-2 - -H 102 Eigenvalue sigma_xx -0.0209 -H 102 Eigenvector sigma_xx 0.6020 -0.6363 -0.4824 -H 102 Eigenvalue sigma_yy -0.0624 -H 102 Eigenvector sigma_yy -0.3068 -0.7421 0.5960 -H 102 Eigenvalue sigma_zz -0.1546 -H 102 Eigenvector sigma_zz -0.7372 -0.2108 -0.6420 - -H 102 Anisotropy: -0.1130 - - J-coupling Diamagnetic - - 0.0562 -0.0042 0.0465 - 0.0173 0.0017 0.0165 - 0.0699 -0.0012 0.0400 - -H 102 Isotropic: 0.0326 10^19kg m^-2 s^-2 A^-2 - -H 102 Eigenvalue sigma_xx 0.0010 -H 102 Eigenvector sigma_xx 0.1538 -0.9875 -0.0356 -H 102 Eigenvalue sigma_yy -0.0108 -H 102 Eigenvector sigma_yy 0.6428 0.1273 -0.7554 -H 102 Eigenvalue sigma_zz 0.1078 -H 102 Eigenvector sigma_zz 0.7504 0.0933 0.6543 - -H 102 Anisotropy: 0.1127 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 102 Eigenvalue sigma_xx ************ -H 102 Eigenvector sigma_xx 0.9664 0.2339 -0.1064 -H 102 Eigenvalue sigma_yy ************ -H 102 Eigenvector sigma_yy -0.1971 0.9403 0.2774 -H 102 Eigenvalue sigma_zz ************ -H 102 Eigenvector sigma_zz 0.1650 -0.2471 0.9548 - -H 102 Anisotropy: ************ - -============ -Atom: H 103 -============ -H 103 Coordinates 1.153 -3.516 3.945 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 103 Eigenvalue sigma_xx ************ -H 103 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -H 103 Eigenvalue sigma_yy ************ -H 103 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -H 103 Eigenvalue sigma_zz ************ -H 103 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 103 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 103 Eigenvalue sigma_xx ************ -H 103 Eigenvector sigma_xx 0.7540 0.6554 0.0450 -H 103 Eigenvalue sigma_yy ************ -H 103 Eigenvector sigma_yy -0.6361 0.7112 0.2993 -H 103 Eigenvalue sigma_zz ************ -H 103 Eigenvector sigma_zz 0.1642 -0.2543 0.9531 - -H 103 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0461 0.0071 -0.0329 - 0.0048 -0.1005 0.0515 - -0.0425 0.0511 -0.0813 - -H 103 Isotropic: -0.0760 10^19kg m^-2 s^-2 A^-2 - -H 103 Eigenvalue sigma_xx -0.0140 -H 103 Eigenvector sigma_xx 0.6915 -0.3331 -0.6410 -H 103 Eigenvalue sigma_yy -0.0626 -H 103 Eigenvector sigma_yy 0.6677 0.6335 0.3911 -H 103 Eigenvalue sigma_zz -0.1514 -H 103 Eigenvector sigma_zz -0.2758 0.6984 -0.6604 - -H 103 Anisotropy: -0.1130 - - J-coupling Diamagnetic - - 0.0040 -0.0174 0.0372 - -0.0298 0.0471 -0.0334 - 0.0526 -0.0320 0.0393 - -H 103 Isotropic: 0.0301 10^19kg m^-2 s^-2 A^-2 - -H 103 Eigenvalue sigma_xx 0.0166 -H 103 Eigenvector sigma_xx -0.3224 -0.7974 -0.5101 -H 103 Eigenvalue sigma_yy -0.0266 -H 103 Eigenvector sigma_yy 0.8310 0.0197 -0.5559 -H 103 Eigenvalue sigma_zz 0.1004 -H 103 Eigenvector sigma_zz 0.4533 -0.6031 0.6563 - -H 103 Anisotropy: 0.1054 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 103 Eigenvalue sigma_xx ************ -H 103 Eigenvector sigma_xx 0.7541 0.6553 0.0446 -H 103 Eigenvalue sigma_yy ************ -H 103 Eigenvector sigma_yy -0.6361 0.7118 0.2978 -H 103 Eigenvalue sigma_zz ************ -H 103 Eigenvector sigma_zz 0.1634 -0.2530 0.9536 - -H 103 Anisotropy: ************ - -============ -Atom: H 104 -============ -H 104 Coordinates 2.373 -5.556 3.229 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 104 Eigenvalue sigma_xx ************ -H 104 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -H 104 Eigenvalue sigma_yy ************ -H 104 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 104 Eigenvalue sigma_zz ************ -H 104 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 104 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 104 Eigenvalue sigma_xx ************ -H 104 Eigenvector sigma_xx 0.7639 0.6373 0.1011 -H 104 Eigenvalue sigma_yy ************ -H 104 Eigenvector sigma_yy -0.0706 0.2383 -0.9686 -H 104 Eigenvalue sigma_zz ************ -H 104 Eigenvector sigma_zz -0.6414 0.7328 0.2270 - -H 104 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0142 -0.0063 -0.0042 - 0.0204 -0.0690 0.0295 - -0.0240 0.0063 0.0379 - -H 104 Isotropic: -0.0056 10^19kg m^-2 s^-2 A^-2 - -H 104 Eigenvalue sigma_xx 0.0099 -H 104 Eigenvector sigma_xx 0.9192 0.1633 0.3583 -H 104 Eigenvalue sigma_yy 0.0461 -H 104 Eigenvector sigma_yy 0.3790 -0.1195 -0.9177 -H 104 Eigenvalue sigma_zz -0.0729 -H 104 Eigenvector sigma_zz -0.1070 0.9793 -0.1717 - -H 104 Anisotropy: -0.1009 - - J-coupling Diamagnetic - - -0.0246 -0.0052 0.0178 - -0.0275 0.0289 -0.0173 - 0.0286 -0.0061 -0.0429 - -H 104 Isotropic: -0.0128 10^19kg m^-2 s^-2 A^-2 - -H 104 Eigenvalue sigma_xx -0.0174 -H 104 Eigenvector sigma_xx -0.7612 -0.3970 -0.5128 -H 104 Eigenvalue sigma_yy 0.0376 -H 104 Eigenvector sigma_yy -0.3256 0.9178 -0.2272 -H 104 Eigenvalue sigma_zz -0.0587 -H 104 Eigenvector sigma_zz -0.5609 0.0059 0.8279 - -H 104 Anisotropy: -0.0688 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 104 Eigenvalue sigma_xx ************ -H 104 Eigenvector sigma_xx 0.7700 0.6348 0.0643 -H 104 Eigenvalue sigma_yy ************ -H 104 Eigenvector sigma_yy -0.1536 0.2823 -0.9470 -H 104 Eigenvalue sigma_zz ************ -H 104 Eigenvector sigma_zz -0.6193 0.7193 0.3149 - -H 104 Anisotropy: ************ - -============ -Atom: H 105 -============ -H 105 Coordinates 4.677 -5.362 2.387 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 105 Eigenvalue sigma_xx ************ -H 105 Eigenvector sigma_xx 0.8427 0.5329 0.0771 -H 105 Eigenvalue sigma_yy ************ -H 105 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 105 Eigenvalue sigma_zz ************ -H 105 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 105 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 105 Eigenvalue sigma_xx ************ -H 105 Eigenvector sigma_xx -0.9609 -0.2100 -0.1806 -H 105 Eigenvalue sigma_yy ************ -H 105 Eigenvector sigma_yy -0.1652 -0.0885 0.9823 -H 105 Eigenvalue sigma_zz ************ -H 105 Eigenvector sigma_zz 0.2223 -0.9737 -0.0503 - -H 105 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0035 0.0009 0.0011 - 0.0182 0.0163 0.0161 - -0.0170 -0.0018 0.0871 - -H 105 Isotropic: 0.0333 10^19kg m^-2 s^-2 A^-2 - -H 105 Eigenvalue sigma_xx -0.0084 -H 105 Eigenvector sigma_xx -0.9170 0.3847 -0.1052 -H 105 Eigenvalue sigma_yy 0.0200 -H 105 Eigenvector sigma_yy 0.3913 0.9189 -0.0508 -H 105 Eigenvalue sigma_zz 0.0884 -H 105 Eigenvector sigma_zz -0.0771 0.0878 0.9932 - -H 105 Anisotropy: 0.0826 - - J-coupling Diamagnetic - - -0.0022 -0.0104 0.0103 - -0.0202 -0.0279 -0.0070 - 0.0172 0.0024 -0.0768 - -H 105 Isotropic: -0.0356 10^19kg m^-2 s^-2 A^-2 - -H 105 Eigenvalue sigma_xx 0.0071 -H 105 Eigenvector sigma_xx -0.9007 0.4045 -0.1584 -H 105 Eigenvalue sigma_yy -0.0347 -H 105 Eigenvector sigma_yy 0.3968 0.9145 0.0789 -H 105 Eigenvalue sigma_zz -0.0793 -H 105 Eigenvector sigma_zz -0.1767 -0.0082 0.9842 - -H 105 Anisotropy: -0.0655 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 105 Eigenvalue sigma_xx ************ -H 105 Eigenvector sigma_xx -0.9606 -0.2100 -0.1823 -H 105 Eigenvalue sigma_yy ************ -H 105 Eigenvector sigma_yy -0.1653 -0.0959 0.9816 -H 105 Eigenvalue sigma_zz ************ -H 105 Eigenvector sigma_zz 0.2236 -0.9730 -0.0574 - -H 105 Anisotropy: ************ - -============ -Atom: H 106 -============ -H 106 Coordinates 11.909 -5.954 0.555 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 106 Eigenvalue sigma_xx ************ -H 106 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -H 106 Eigenvalue sigma_yy ************ -H 106 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -H 106 Eigenvalue sigma_zz ************ -H 106 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 106 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 106 Eigenvalue sigma_xx ************ -H 106 Eigenvector sigma_xx 0.9233 0.3838 -0.0115 -H 106 Eigenvalue sigma_yy ************ -H 106 Eigenvector sigma_yy -0.2067 0.4716 -0.8572 -H 106 Eigenvalue sigma_zz ************ -H 106 Eigenvector sigma_zz -0.3236 0.7939 0.5148 - -H 106 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0044 0.0071 -0.0254 - -0.0222 -0.0307 0.0070 - -0.0262 -0.0163 0.1310 - -H 106 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 - -H 106 Eigenvalue sigma_xx 0.0014 -H 106 Eigenvector sigma_xx 0.9515 -0.2493 0.1804 -H 106 Eigenvalue sigma_yy -0.0329 -H 106 Eigenvector sigma_yy -0.2413 -0.9682 -0.0655 -H 106 Eigenvalue sigma_zz 0.1361 -H 106 Eigenvector sigma_zz -0.1910 -0.0188 0.9814 - -H 106 Anisotropy: 0.1518 - - J-coupling Diamagnetic - - -0.0033 0.0067 0.0024 - -0.0003 0.0488 -0.0033 - 0.0137 0.0068 -0.0549 - -H 106 Isotropic: -0.0031 10^19kg m^-2 s^-2 A^-2 - -H 106 Eigenvalue sigma_xx -0.0023 -H 106 Eigenvector sigma_xx 0.9866 -0.0668 0.1492 -H 106 Eigenvalue sigma_yy 0.0490 -H 106 Eigenvector sigma_yy -0.0643 -0.9977 -0.0216 -H 106 Eigenvalue sigma_zz -0.0562 -H 106 Eigenvector sigma_zz -0.1502 -0.0117 0.9886 - -H 106 Anisotropy: -0.0796 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 106 Eigenvalue sigma_xx ************ -H 106 Eigenvector sigma_xx 0.9232 0.3843 -0.0114 -H 106 Eigenvalue sigma_yy ************ -H 106 Eigenvector sigma_yy -0.2042 0.4652 -0.8613 -H 106 Eigenvalue sigma_zz ************ -H 106 Eigenvector sigma_zz -0.3257 0.7975 0.5079 - -H 106 Anisotropy: ************ - -============ -Atom: H 107 -============ -H 107 Coordinates 13.178 -7.190 2.208 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 107 Eigenvalue sigma_xx ************ -H 107 Eigenvector sigma_xx 0.8411 0.5352 0.0782 -H 107 Eigenvalue sigma_yy ************ -H 107 Eigenvector sigma_yy -0.5201 0.7605 0.3888 -H 107 Eigenvalue sigma_zz ************ -H 107 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 107 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 107 Eigenvalue sigma_xx ************ -H 107 Eigenvector sigma_xx -0.9816 -0.1753 -0.0759 -H 107 Eigenvalue sigma_yy ************ -H 107 Eigenvector sigma_yy -0.0448 -0.1752 0.9835 -H 107 Eigenvalue sigma_zz ************ -H 107 Eigenvector sigma_zz -0.1857 0.9688 0.1641 - -H 107 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0319 0.0145 -0.0076 - 0.0346 -0.1090 0.0124 - 0.0490 -0.0357 0.1233 - -H 107 Isotropic: 0.0154 10^19kg m^-2 s^-2 A^-2 - -H 107 Eigenvalue sigma_xx 0.0324 -H 107 Eigenvector sigma_xx -0.9633 -0.1836 0.1959 -H 107 Eigenvalue sigma_yy -0.1141 -H 107 Eigenvector sigma_yy -0.1744 0.9826 0.0633 -H 107 Eigenvalue sigma_zz 0.1279 -H 107 Eigenvector sigma_zz 0.2042 -0.0268 0.9786 - -H 107 Anisotropy: 0.1688 - - J-coupling Diamagnetic - - -0.0259 0.0088 -0.0068 - -0.0228 0.0919 0.0001 - -0.0242 0.0084 -0.0422 - -H 107 Isotropic: 0.0079 10^19kg m^-2 s^-2 A^-2 - -H 107 Eigenvalue sigma_xx -0.0172 -H 107 Eigenvector sigma_xx -0.8534 -0.0750 0.5159 -H 107 Eigenvalue sigma_yy -0.0516 -H 107 Eigenvector sigma_yy 0.5173 0.0000 0.8558 -H 107 Eigenvalue sigma_zz 0.0925 -H 107 Eigenvector sigma_zz 0.0642 -0.9972 -0.0388 - -H 107 Anisotropy: 0.1269 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 107 Eigenvalue sigma_xx ************ -H 107 Eigenvector sigma_xx 0.8944 0.0875 0.4386 -H 107 Eigenvalue sigma_yy ************ -H 107 Eigenvector sigma_yy -0.3666 -0.4184 0.8310 -H 107 Eigenvalue sigma_zz ************ -H 107 Eigenvector sigma_zz 0.2562 -0.9041 -0.3421 - -H 107 Anisotropy: ************ - -============ -Atom: H 108 -============ -H 108 Coordinates 12.003 -8.532 3.931 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 108 Eigenvalue sigma_xx ************ -H 108 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -H 108 Eigenvalue sigma_yy ************ -H 108 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -H 108 Eigenvalue sigma_zz ************ -H 108 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 - -H 108 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 108 Eigenvalue sigma_xx ************ -H 108 Eigenvector sigma_xx 0.6809 0.7234 -0.1146 -H 108 Eigenvalue sigma_yy ************ -H 108 Eigenvector sigma_yy 0.3049 -0.1377 0.9424 -H 108 Eigenvalue sigma_zz ************ -H 108 Eigenvector sigma_zz 0.6659 -0.6766 -0.3144 - -H 108 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0124 0.0314 0.0172 - 0.0317 -0.0014 -0.0061 - 0.1015 -0.0557 0.0546 - -H 108 Isotropic: 0.0136 10^19kg m^-2 s^-2 A^-2 - -H 108 Eigenvalue sigma_xx 0.0230 -H 108 Eigenvector sigma_xx 0.5158 0.8449 -0.1416 -H 108 Eigenvalue sigma_yy -0.0729 -H 108 Eigenvector sigma_yy -0.7210 0.5174 0.4609 -H 108 Eigenvalue sigma_zz 0.0907 -H 108 Eigenvector sigma_zz 0.4627 -0.1356 0.8761 - -H 108 Anisotropy: 0.1157 - - J-coupling Diamagnetic - - 0.0048 -0.0130 -0.0237 - -0.0090 0.0129 0.0052 - -0.0520 0.0284 -0.0036 - -H 108 Isotropic: 0.0047 10^19kg m^-2 s^-2 A^-2 - -H 108 Eigenvalue sigma_xx 0.0030 -H 108 Eigenvector sigma_xx 0.4281 0.8731 -0.2334 -H 108 Eigenvalue sigma_yy -0.0381 -H 108 Eigenvector sigma_yy -0.6415 0.1117 -0.7589 -H 108 Eigenvalue sigma_zz 0.0491 -H 108 Eigenvector sigma_zz -0.6365 0.4746 0.6079 - -H 108 Anisotropy: 0.0667 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 108 Eigenvalue sigma_xx ************ -H 108 Eigenvector sigma_xx 0.7041 0.7086 -0.0459 -H 108 Eigenvalue sigma_yy ************ -H 108 Eigenvector sigma_yy 0.2571 -0.1942 0.9467 -H 108 Eigenvalue sigma_zz ************ -H 108 Eigenvector sigma_zz 0.6619 -0.6784 -0.3189 - -H 108 Anisotropy: ************ - -============ -Atom: H 109 -============ -H 109 Coordinates 9.547 -8.624 3.907 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 109 Eigenvalue sigma_xx ************ -H 109 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -H 109 Eigenvalue sigma_yy ************ -H 109 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -H 109 Eigenvalue sigma_zz ************ -H 109 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 109 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 109 Eigenvalue sigma_xx ************ -H 109 Eigenvector sigma_xx 0.1264 -0.3269 0.9366 -H 109 Eigenvalue sigma_yy ************ -H 109 Eigenvector sigma_yy 0.3717 0.8910 0.2608 -H 109 Eigenvalue sigma_zz ************ -H 109 Eigenvector sigma_zz -0.9197 0.3152 0.2342 - -H 109 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0099 0.0230 0.0159 - 0.0039 0.0596 0.0037 - 0.0514 -0.0217 0.0809 - -H 109 Isotropic: 0.0435 10^19kg m^-2 s^-2 A^-2 - -H 109 Eigenvalue sigma_xx -0.0240 -H 109 Eigenvector sigma_xx 0.9312 -0.1839 -0.3147 -H 109 Eigenvalue sigma_yy 0.0619 -H 109 Eigenvector sigma_yy 0.2175 0.9732 0.0750 -H 109 Eigenvalue sigma_zz 0.0926 -H 109 Eigenvector sigma_zz -0.2924 0.1383 -0.9462 - -H 109 Anisotropy: 0.0736 - - J-coupling Diamagnetic - - 0.0053 -0.0146 -0.0193 - 0.0023 -0.0379 -0.0011 - -0.0296 0.0123 -0.0410 - -H 109 Isotropic: -0.0245 10^19kg m^-2 s^-2 A^-2 - -H 109 Eigenvalue sigma_xx 0.0169 -H 109 Eigenvector sigma_xx 0.9073 -0.1414 -0.3960 -H 109 Eigenvalue sigma_yy -0.0385 -H 109 Eigenvector sigma_yy 0.2079 0.9694 0.1303 -H 109 Eigenvalue sigma_zz -0.0520 -H 109 Eigenvector sigma_zz -0.3654 0.2006 -0.9090 - -H 109 Anisotropy: -0.0413 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 109 Eigenvalue sigma_xx ************ -H 109 Eigenvector sigma_xx 0.1353 -0.3226 0.9368 -H 109 Eigenvalue sigma_yy ************ -H 109 Eigenvector sigma_yy -0.3848 -0.8884 -0.2504 -H 109 Eigenvalue sigma_zz ************ -H 109 Eigenvector sigma_zz -0.9130 0.3266 0.2444 - -H 109 Anisotropy: ************ - -============ -Atom: H 110 -============ -H 110 Coordinates 8.260 -7.413 2.202 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 110 Eigenvalue sigma_xx ************ -H 110 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -H 110 Eigenvalue sigma_yy ************ -H 110 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -H 110 Eigenvalue sigma_zz ************ -H 110 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 110 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 110 Eigenvalue sigma_xx ************ -H 110 Eigenvector sigma_xx 0.6278 -0.5566 0.5441 -H 110 Eigenvalue sigma_yy ************ -H 110 Eigenvector sigma_yy -0.2752 -0.8127 -0.5137 -H 110 Eigenvalue sigma_zz ************ -H 110 Eigenvector sigma_zz 0.7281 0.1727 -0.6634 - -H 110 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0077 0.0156 0.0045 - 0.0022 0.0667 0.0059 - 0.0036 -0.0050 0.1217 - -H 110 Isotropic: 0.0602 10^19kg m^-2 s^-2 A^-2 - -H 110 Eigenvalue sigma_xx -0.0089 -H 110 Eigenvector sigma_xx 0.9928 -0.1161 -0.0305 -H 110 Eigenvalue sigma_yy 0.0677 -H 110 Eigenvector sigma_yy -0.1157 -0.9932 0.0164 -H 110 Eigenvalue sigma_zz 0.1218 -H 110 Eigenvector sigma_zz 0.0322 0.0127 0.9994 - -H 110 Anisotropy: 0.0924 - - J-coupling Diamagnetic - - 0.0048 -0.0121 -0.0070 - -0.0009 -0.0478 -0.0004 - 0.0017 0.0006 -0.0807 - -H 110 Isotropic: -0.0412 10^19kg m^-2 s^-2 A^-2 - -H 110 Eigenvalue sigma_xx 0.0056 -H 110 Eigenvector sigma_xx -0.9922 0.1205 0.0306 -H 110 Eigenvalue sigma_yy -0.0486 -H 110 Eigenvector sigma_yy 0.1203 0.9927 -0.0058 -H 110 Eigenvalue sigma_zz -0.0808 -H 110 Eigenvector sigma_zz 0.0311 0.0021 0.9995 - -H 110 Anisotropy: -0.0593 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 110 Eigenvalue sigma_xx ************ -H 110 Eigenvector sigma_xx -0.3875 0.6967 -0.6037 -H 110 Eigenvalue sigma_yy ************ -H 110 Eigenvector sigma_yy 0.3603 0.7172 0.5965 -H 110 Eigenvalue sigma_zz ************ -H 110 Eigenvector sigma_zz -0.8486 -0.0136 0.5289 - -H 110 Anisotropy: ************ - -============ -Atom: H 111 -============ -H 111 Coordinates 10.821 -5.598 -2.370 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 111 Eigenvalue sigma_xx ************ -H 111 Eigenvector sigma_xx 0.8424 0.5333 0.0773 -H 111 Eigenvalue sigma_yy ************ -H 111 Eigenvector sigma_yy -0.5180 0.7619 0.3888 -H 111 Eigenvalue sigma_zz ************ -H 111 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 111 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 111 Eigenvalue sigma_xx ************ -H 111 Eigenvector sigma_xx 0.7222 0.5596 0.4066 -H 111 Eigenvalue sigma_yy ************ -H 111 Eigenvector sigma_yy -0.2107 0.7378 -0.6412 -H 111 Eigenvalue sigma_zz ************ -H 111 Eigenvector sigma_zz -0.6588 0.3774 0.6508 - -H 111 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0424 0.0020 -0.0448 - -0.0333 0.0609 -0.0103 - -0.0713 -0.0119 0.1090 - -H 111 Isotropic: 0.0708 10^19kg m^-2 s^-2 A^-2 - -H 111 Eigenvalue sigma_xx 0.0025 -H 111 Eigenvector sigma_xx 0.8204 0.3113 0.4796 -H 111 Eigenvalue sigma_yy 0.0671 -H 111 Eigenvector sigma_yy 0.2805 -0.9501 0.1368 -H 111 Eigenvalue sigma_zz 0.1427 -H 111 Eigenvector sigma_zz -0.4982 -0.0222 0.8667 - -H 111 Anisotropy: 0.1079 - - J-coupling Diamagnetic - - -0.0291 0.0066 0.0230 - 0.0197 -0.0234 0.0107 - 0.0417 0.0120 -0.0625 - -H 111 Isotropic: -0.0383 10^19kg m^-2 s^-2 A^-2 - -H 111 Eigenvalue sigma_xx 0.0021 -H 111 Eigenvector sigma_xx 0.6991 0.5576 0.4476 -H 111 Eigenvalue sigma_yy -0.0348 -H 111 Eigenvector sigma_yy 0.5024 -0.8285 0.2474 -H 111 Eigenvalue sigma_zz -0.0824 -H 111 Eigenvector sigma_zz -0.5088 -0.0519 0.8593 - -H 111 Anisotropy: -0.0661 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 111 Eigenvalue sigma_xx ************ -H 111 Eigenvector sigma_xx 0.7308 0.5054 0.4588 -H 111 Eigenvalue sigma_yy ************ -H 111 Eigenvector sigma_yy -0.0046 0.6758 -0.7371 -H 111 Eigenvalue sigma_zz ************ -H 111 Eigenvector sigma_zz -0.6826 0.5366 0.4962 - -H 111 Anisotropy: ************ - -============ -Atom: H 112 -============ -H 112 Coordinates 12.481 -3.909 -3.070 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 112 Eigenvalue sigma_xx ************ -H 112 Eigenvector sigma_xx 0.8426 0.5329 0.0772 -H 112 Eigenvalue sigma_yy ************ -H 112 Eigenvector sigma_yy -0.5176 0.7622 0.3888 -H 112 Eigenvalue sigma_zz ************ -H 112 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 112 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 112 Eigenvalue sigma_xx ************ -H 112 Eigenvector sigma_xx 0.9301 0.3600 0.0734 -H 112 Eigenvalue sigma_yy ************ -H 112 Eigenvector sigma_yy -0.3527 0.8186 0.4533 -H 112 Eigenvalue sigma_zz ************ -H 112 Eigenvector sigma_zz 0.1031 -0.4475 0.8883 - -H 112 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0410 0.0011 -0.0639 - -0.0552 0.0591 -0.0427 - -0.1239 -0.0314 0.0227 - -H 112 Isotropic: 0.0409 10^19kg m^-2 s^-2 A^-2 - -H 112 Eigenvalue sigma_xx 0.0739 -H 112 Eigenvector sigma_xx -0.2773 0.9447 -0.1749 -H 112 Eigenvalue sigma_yy -0.0777 -H 112 Eigenvector sigma_yy -0.6318 -0.3164 -0.7076 -H 112 Eigenvalue sigma_zz 0.1265 -H 112 Eigenvector sigma_zz 0.7238 0.0857 -0.6846 - -H 112 Anisotropy: 0.1284 - - J-coupling Diamagnetic - - -0.0191 0.0069 0.0303 - 0.0234 -0.0022 0.0225 - 0.0629 0.0283 0.0060 - -H 112 Isotropic: -0.0051 10^19kg m^-2 s^-2 A^-2 - -H 112 Eigenvalue sigma_xx -0.0167 -H 112 Eigenvector sigma_xx -0.3358 0.8906 -0.3066 -H 112 Eigenvalue sigma_yy -0.0551 -H 112 Eigenvector sigma_yy -0.7766 -0.0776 0.6252 -H 112 Eigenvalue sigma_zz 0.0564 -H 112 Eigenvector sigma_zz 0.5331 0.4481 0.7177 - -H 112 Anisotropy: 0.0923 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 112 Eigenvalue sigma_xx ************ -H 112 Eigenvector sigma_xx 0.9236 0.3737 0.0852 -H 112 Eigenvalue sigma_yy ************ -H 112 Eigenvector sigma_yy -0.3695 0.8091 0.4570 -H 112 Eigenvalue sigma_zz ************ -H 112 Eigenvector sigma_zz 0.1019 -0.4536 0.8854 - -H 112 Anisotropy: ************ - -============ -Atom: H 113 -============ -H 113 Coordinates 12.771 -1.847 -1.723 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 113 Eigenvalue sigma_xx ************ -H 113 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -H 113 Eigenvalue sigma_yy ************ -H 113 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 113 Eigenvalue sigma_zz ************ -H 113 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 113 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 113 Eigenvalue sigma_xx ************ -H 113 Eigenvector sigma_xx -0.9620 -0.1934 0.1929 -H 113 Eigenvalue sigma_yy ************ -H 113 Eigenvector sigma_yy -0.1659 0.9747 0.1501 -H 113 Eigenvalue sigma_zz ************ -H 113 Eigenvector sigma_zz 0.2170 -0.1124 0.9697 - -H 113 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0804 0.0231 -0.1739 - -0.0523 0.1781 -0.0506 - -0.2396 -0.0060 0.0229 - -H 113 Isotropic: 0.0402 10^19kg m^-2 s^-2 A^-2 - -H 113 Eigenvalue sigma_xx 0.1688 -H 113 Eigenvector sigma_xx 0.4410 -0.7598 -0.4777 -H 113 Eigenvalue sigma_yy 0.1957 -H 113 Eigenvector sigma_yy -0.4352 -0.6465 0.6266 -H 113 Eigenvalue sigma_zz -0.2438 -H 113 Eigenvector sigma_zz 0.7849 0.0684 0.6158 - -H 113 Anisotropy: -0.4261 - - J-coupling Diamagnetic - - 0.0833 0.0026 0.0667 - 0.0168 -0.0017 0.0129 - 0.1070 0.0132 0.0617 - -H 113 Isotropic: 0.0478 10^19kg m^-2 s^-2 A^-2 - -H 113 Eigenvalue sigma_xx -0.0023 -H 113 Eigenvector sigma_xx 0.2387 -0.9627 -0.1275 -H 113 Eigenvalue sigma_yy -0.0159 -H 113 Eigenvector sigma_yy 0.6233 0.2526 -0.7400 -H 113 Eigenvalue sigma_zz 0.1616 -H 113 Eigenvector sigma_zz 0.7446 0.0971 0.6604 - -H 113 Anisotropy: 0.1707 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 113 Eigenvalue sigma_xx ************ -H 113 Eigenvector sigma_xx 0.9729 0.1236 -0.1953 -H 113 Eigenvalue sigma_yy ************ -H 113 Eigenvector sigma_yy -0.0699 0.9628 0.2609 -H 113 Eigenvalue sigma_zz ************ -H 113 Eigenvector sigma_zz -0.2203 0.2401 -0.9454 - -H 113 Anisotropy: ************ - -============ -Atom: H 114 -============ -H 114 Coordinates 11.377 -1.442 0.239 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 114 Eigenvalue sigma_xx ************ -H 114 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -H 114 Eigenvalue sigma_yy ************ -H 114 Eigenvector sigma_yy -0.5168 0.7627 0.3888 -H 114 Eigenvalue sigma_zz ************ -H 114 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -H 114 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 114 Eigenvalue sigma_xx ************ -H 114 Eigenvector sigma_xx 0.3211 0.8939 -0.3127 -H 114 Eigenvalue sigma_yy ************ -H 114 Eigenvector sigma_yy -0.8028 0.4321 0.4108 -H 114 Eigenvalue sigma_zz ************ -H 114 Eigenvector sigma_zz 0.5024 0.1191 0.8564 - -H 114 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1849 0.0220 -0.0807 - 0.0076 0.1362 -0.0150 - -0.0035 -0.0103 0.1565 - -H 114 Isotropic: 0.0359 10^19kg m^-2 s^-2 A^-2 - -H 114 Eigenvalue sigma_xx 0.1302 -H 114 Eigenvector sigma_xx 0.0129 -0.9092 -0.4162 -H 114 Eigenvalue sigma_yy 0.1681 -H 114 Eigenvector sigma_yy -0.1249 -0.4144 0.9015 -H 114 Eigenvalue sigma_zz -0.1905 -H 114 Eigenvector sigma_zz -0.9921 0.0404 -0.1189 - -H 114 Anisotropy: -0.3397 - - J-coupling Diamagnetic - - 0.1365 0.0009 0.0203 - -0.0120 -0.0167 0.0029 - -0.0017 0.0017 -0.0267 - -H 114 Isotropic: 0.0310 10^19kg m^-2 s^-2 A^-2 - -H 114 Eigenvalue sigma_xx -0.0163 -H 114 Eigenvector sigma_xx -0.0211 -0.9725 -0.2321 -H 114 Eigenvalue sigma_yy -0.0278 -H 114 Eigenvector sigma_yy -0.0629 -0.2304 0.9711 -H 114 Eigenvalue sigma_zz 0.1372 -H 114 Eigenvector sigma_zz -0.9978 0.0351 -0.0563 - -H 114 Anisotropy: 0.1593 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 114 Eigenvalue sigma_xx ************ -H 114 Eigenvector sigma_xx 0.3128 0.8947 -0.3188 -H 114 Eigenvalue sigma_yy ************ -H 114 Eigenvector sigma_yy -0.8042 0.4281 0.4123 -H 114 Eigenvalue sigma_zz ************ -H 114 Eigenvector sigma_zz 0.5054 0.1274 0.8534 - -H 114 Anisotropy: ************ - -============ -Atom: H 115 -============ -H 115 Coordinates 9.724 -3.139 0.943 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 115 Eigenvalue sigma_xx ************ -H 115 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -H 115 Eigenvalue sigma_yy ************ -H 115 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -H 115 Eigenvalue sigma_zz ************ -H 115 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -H 115 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 115 Eigenvalue sigma_xx ************ -H 115 Eigenvector sigma_xx -0.8530 0.4099 0.3230 -H 115 Eigenvalue sigma_yy ************ -H 115 Eigenvector sigma_yy 0.4669 0.8759 0.1216 -H 115 Eigenvalue sigma_zz ************ -H 115 Eigenvector sigma_zz 0.2331 -0.2545 0.9385 - -H 115 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0660 -0.0132 -0.0175 - -0.0228 0.0910 -0.0018 - 0.0211 0.0059 0.1352 - -H 115 Isotropic: 0.0534 10^19kg m^-2 s^-2 A^-2 - -H 115 Eigenvalue sigma_xx -0.0681 -H 115 Eigenvector sigma_xx 0.9936 0.1124 -0.0099 -H 115 Eigenvalue sigma_yy 0.0929 -H 115 Eigenvector sigma_yy 0.1128 -0.9927 0.0427 -H 115 Eigenvalue sigma_zz 0.1353 -H 115 Eigenvector sigma_zz 0.0050 0.0435 0.9990 - -H 115 Anisotropy: 0.1229 - - J-coupling Diamagnetic - - 0.0494 0.0183 -0.0014 - 0.0098 -0.0412 -0.0001 - -0.0151 -0.0069 -0.0689 - -H 115 Isotropic: -0.0202 10^19kg m^-2 s^-2 A^-2 - -H 115 Eigenvalue sigma_xx -0.0431 -H 115 Eigenvector sigma_xx 0.1569 -0.9841 0.0835 -H 115 Eigenvalue sigma_yy 0.0521 -H 115 Eigenvector sigma_yy -0.9859 -0.1511 0.0717 -H 115 Eigenvalue sigma_zz -0.0697 -H 115 Eigenvector sigma_zz -0.0580 -0.0936 -0.9939 - -H 115 Anisotropy: -0.0742 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 115 Eigenvalue sigma_xx ************ -H 115 Eigenvector sigma_xx -0.8474 0.4203 0.3246 -H 115 Eigenvalue sigma_yy ************ -H 115 Eigenvector sigma_yy 0.4784 0.8694 0.1232 -H 115 Eigenvalue sigma_zz ************ -H 115 Eigenvector sigma_zz 0.2304 -0.2597 0.9378 - -H 115 Anisotropy: ************ - -============ -Atom: H 116 -============ -H 116 Coordinates 10.393 -8.290 -0.733 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 116 Eigenvalue sigma_xx ************ -H 116 Eigenvector sigma_xx 0.8620 0.5028 0.0642 -H 116 Eigenvalue sigma_yy ************ -H 116 Eigenvector sigma_yy -0.4856 0.7828 0.3891 -H 116 Eigenvalue sigma_zz ************ -H 116 Eigenvector sigma_zz 0.1454 -0.3666 0.9190 - -H 116 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 116 Eigenvalue sigma_xx ************ -H 116 Eigenvector sigma_xx 0.5031 0.8044 0.3161 -H 116 Eigenvalue sigma_yy ************ -H 116 Eigenvector sigma_yy -0.2615 0.4903 -0.8314 -H 116 Eigenvalue sigma_zz ************ -H 116 Eigenvector sigma_zz 0.8237 -0.3356 -0.4570 - -H 116 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0066 0.0392 -0.0371 - 0.0257 0.0421 0.0213 - -0.0364 -0.0098 0.1353 - -H 116 Isotropic: 0.0569 10^19kg m^-2 s^-2 A^-2 - -H 116 Eigenvalue sigma_xx -0.0304 -H 116 Eigenvector sigma_xx -0.8859 0.4131 -0.2109 -H 116 Eigenvalue sigma_yy 0.0569 -H 116 Eigenvector sigma_yy 0.3962 0.9104 0.1191 -H 116 Eigenvalue sigma_zz 0.1443 -H 116 Eigenvector sigma_zz -0.2412 -0.0220 0.9702 - -H 116 Anisotropy: 0.1311 - - J-coupling Diamagnetic - - 0.0121 -0.0195 0.0146 - -0.0147 -0.0146 -0.0056 - 0.0149 0.0010 -0.0631 - -H 116 Isotropic: -0.0218 10^19kg m^-2 s^-2 A^-2 - -H 116 Eigenvalue sigma_xx -0.0225 -H 116 Eigenvector sigma_xx 0.4072 0.9082 0.0969 -H 116 Eigenvalue sigma_yy 0.0228 -H 116 Eigenvector sigma_yy -0.8934 0.4181 -0.1645 -H 116 Eigenvalue sigma_zz -0.0659 -H 116 Eigenvector sigma_zz -0.1899 -0.0196 0.9816 - -H 116 Anisotropy: -0.0660 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 116 Eigenvalue sigma_xx ************ -H 116 Eigenvector sigma_xx 0.5031 0.8044 0.3161 -H 116 Eigenvalue sigma_yy ************ -H 116 Eigenvector sigma_yy -0.2615 0.4902 -0.8314 -H 116 Eigenvalue sigma_zz ************ -H 116 Eigenvector sigma_zz 0.8237 -0.3357 -0.4569 - -H 116 Anisotropy: ************ - -============ -Atom: H 117 -============ -H 117 Coordinates 10.157 -9.739 -2.697 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 117 Eigenvalue sigma_xx ************ -H 117 Eigenvector sigma_xx 0.8413 0.5350 0.0781 -H 117 Eigenvalue sigma_yy ************ -H 117 Eigenvector sigma_yy -0.5198 0.7607 0.3888 -H 117 Eigenvalue sigma_zz ************ -H 117 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 117 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 117 Eigenvalue sigma_xx ************ -H 117 Eigenvector sigma_xx -0.5195 0.3145 -0.7945 -H 117 Eigenvalue sigma_yy ************ -H 117 Eigenvector sigma_yy -0.8277 -0.4161 0.3764 -H 117 Eigenvalue sigma_zz ************ -H 117 Eigenvector sigma_zz -0.2122 0.8532 0.4765 - -H 117 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0000 0.0284 -0.0480 - 0.0066 0.0868 0.0058 - -0.0730 0.0157 0.0769 - -H 117 Isotropic: 0.0546 10^19kg m^-2 s^-2 A^-2 - -H 117 Eigenvalue sigma_xx -0.0366 -H 117 Eigenvector sigma_xx -0.8641 0.1641 -0.4759 -H 117 Eigenvalue sigma_yy 0.0901 -H 117 Eigenvector sigma_yy -0.1676 -0.9852 -0.0354 -H 117 Eigenvalue sigma_zz 0.1102 -H 117 Eigenvector sigma_zz -0.4746 0.0492 0.8788 - -H 117 Anisotropy: 0.0834 - - J-coupling Diamagnetic - - 0.0105 -0.0125 0.0217 - 0.0042 -0.0414 0.0017 - 0.0416 -0.0113 -0.0307 - -H 117 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 - -H 117 Eigenvalue sigma_xx 0.0282 -H 117 Eigenvector sigma_xx -0.8745 0.0851 -0.4774 -H 117 Eigenvalue sigma_yy -0.0412 -H 117 Eigenvector sigma_yy -0.2244 -0.9438 0.2427 -H 117 Eigenvalue sigma_zz -0.0486 -H 117 Eigenvector sigma_zz -0.4299 0.3193 0.8445 - -H 117 Anisotropy: -0.0421 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 117 Eigenvalue sigma_xx ************ -H 117 Eigenvector sigma_xx -0.8680 -0.3787 0.3212 -H 117 Eigenvalue sigma_yy ************ -H 117 Eigenvector sigma_yy 0.4696 -0.4159 0.7788 -H 117 Eigenvalue sigma_zz ************ -H 117 Eigenvector sigma_zz -0.1614 0.8268 0.5388 - -H 117 Anisotropy: ************ - -============ -Atom: H 118 -============ -H 118 Coordinates 8.507 -9.215 -4.446 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 118 Eigenvalue sigma_xx ************ -H 118 Eigenvector sigma_xx 0.8416 0.5345 0.0778 -H 118 Eigenvalue sigma_yy ************ -H 118 Eigenvector sigma_yy -0.5193 0.7610 0.3888 -H 118 Eigenvalue sigma_zz ************ -H 118 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -H 118 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 118 Eigenvalue sigma_xx ************ -H 118 Eigenvector sigma_xx 0.8894 0.4524 -0.0650 -H 118 Eigenvalue sigma_yy ************ -H 118 Eigenvector sigma_yy -0.2615 0.3870 -0.8842 -H 118 Eigenvalue sigma_zz ************ -H 118 Eigenvector sigma_zz -0.3749 0.8035 0.4625 - -H 118 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0303 0.0066 -0.0161 - 0.0040 0.0801 0.0043 - -0.0193 0.0068 0.0510 - -H 118 Isotropic: 0.0538 10^19kg m^-2 s^-2 A^-2 - -H 118 Eigenvalue sigma_xx 0.0192 -H 118 Eigenvector sigma_xx -0.8576 0.1208 -0.5000 -H 118 Eigenvalue sigma_yy 0.0609 -H 118 Eigenvector sigma_yy -0.5120 -0.1064 0.8524 -H 118 Eigenvalue sigma_zz 0.0813 -H 118 Eigenvector sigma_zz -0.0497 -0.9870 -0.1531 - -H 118 Anisotropy: 0.0412 - - J-coupling Diamagnetic - - -0.0207 -0.0034 0.0077 - -0.0021 -0.0536 -0.0007 - 0.0095 -0.0045 -0.0293 - -H 118 Isotropic: -0.0345 10^19kg m^-2 s^-2 A^-2 - -H 118 Eigenvalue sigma_xx -0.0150 -H 118 Eigenvector sigma_xx -0.8435 0.0957 -0.5285 -H 118 Eigenvalue sigma_yy -0.0346 -H 118 Eigenvector sigma_yy -0.5337 -0.0389 0.8448 -H 118 Eigenvalue sigma_zz -0.0540 -H 118 Eigenvector sigma_zz -0.0603 -0.9946 -0.0839 - -H 118 Anisotropy: -0.0292 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 118 Eigenvalue sigma_xx ************ -H 118 Eigenvector sigma_xx 0.8906 0.4505 -0.0632 -H 118 Eigenvalue sigma_yy ************ -H 118 Eigenvector sigma_yy -0.2620 0.3942 -0.8809 -H 118 Eigenvalue sigma_zz ************ -H 118 Eigenvector sigma_zz -0.3719 0.8010 0.4691 - -H 118 Anisotropy: ************ - -============ -Atom: H 119 -============ -H 119 Coordinates 7.021 -7.270 -4.175 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 119 Eigenvalue sigma_xx ************ -H 119 Eigenvector sigma_xx 0.8425 0.5332 0.0773 -H 119 Eigenvalue sigma_yy ************ -H 119 Eigenvector sigma_yy -0.5179 0.7620 0.3888 -H 119 Eigenvalue sigma_zz ************ -H 119 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -H 119 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 119 Eigenvalue sigma_xx ************ -H 119 Eigenvector sigma_xx 0.9960 -0.0238 0.0862 -H 119 Eigenvalue sigma_yy ************ -H 119 Eigenvector sigma_yy -0.0818 0.1455 0.9860 -H 119 Eigenvalue sigma_zz ************ -H 119 Eigenvector sigma_zz 0.0360 0.9891 -0.1430 - -H 119 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0354 0.0005 0.0027 - -0.0030 0.0590 0.0059 - 0.0047 0.0051 0.0519 - -H 119 Isotropic: 0.0488 10^19kg m^-2 s^-2 A^-2 - -H 119 Eigenvalue sigma_xx 0.0344 -H 119 Eigenvector sigma_xx 0.9669 0.1011 -0.2343 -H 119 Eigenvalue sigma_yy 0.0499 -H 119 Eigenvector sigma_yy -0.2538 0.4780 -0.8409 -H 119 Eigenvalue sigma_zz 0.0620 -H 119 Eigenvector sigma_zz 0.0270 0.8725 0.4879 - -H 119 Anisotropy: 0.0199 - - J-coupling Diamagnetic - - -0.0265 -0.0016 -0.0027 - 0.0035 -0.0413 -0.0024 - -0.0063 -0.0031 -0.0342 - -H 119 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 - -H 119 Eigenvalue sigma_xx -0.0242 -H 119 Eigenvector sigma_xx -0.8942 -0.1166 0.4322 -H 119 Eigenvalue sigma_yy -0.0355 -H 119 Eigenvector sigma_yy 0.4457 -0.3206 0.8358 -H 119 Eigenvalue sigma_zz -0.0423 -H 119 Eigenvector sigma_zz -0.0411 -0.9400 -0.3387 - -H 119 Anisotropy: -0.0124 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 119 Eigenvalue sigma_xx ************ -H 119 Eigenvector sigma_xx 0.9983 -0.0415 0.0413 -H 119 Eigenvalue sigma_yy ************ -H 119 Eigenvector sigma_yy 0.0095 0.8111 0.5848 -H 119 Eigenvalue sigma_zz ************ -H 119 Eigenvector sigma_zz -0.0577 -0.5834 0.8101 - -H 119 Anisotropy: ************ - -============ -Atom: H 120 -============ -H 120 Coordinates 7.237 -5.816 -2.213 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 120 Eigenvalue sigma_xx ************ -H 120 Eigenvector sigma_xx 0.8443 0.5304 0.0760 -H 120 Eigenvalue sigma_yy ************ -H 120 Eigenvector sigma_yy -0.5149 0.7640 0.3889 -H 120 Eigenvalue sigma_zz ************ -H 120 Eigenvector sigma_zz 0.1482 -0.3675 0.9182 - -H 120 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 120 Eigenvalue sigma_xx ************ -H 120 Eigenvector sigma_xx -0.7266 -0.2709 0.6314 -H 120 Eigenvalue sigma_yy ************ -H 120 Eigenvector sigma_yy 0.0920 -0.9491 -0.3014 -H 120 Eigenvalue sigma_zz ************ -H 120 Eigenvector sigma_zz 0.6809 -0.1609 0.7145 - -H 120 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0113 -0.0027 -0.0014 - -0.0042 0.0604 0.0049 - -0.0129 -0.0019 0.0843 - -H 120 Isotropic: 0.0520 10^19kg m^-2 s^-2 A^-2 - -H 120 Eigenvalue sigma_xx 0.0104 -H 120 Eigenvector sigma_xx -0.9934 -0.0655 -0.0944 -H 120 Eigenvalue sigma_yy 0.0605 -H 120 Eigenvector sigma_yy -0.0580 0.9951 -0.0803 -H 120 Eigenvalue sigma_zz 0.0852 -H 120 Eigenvector sigma_zz -0.0992 0.0743 0.9923 - -H 120 Anisotropy: 0.0497 - - J-coupling Diamagnetic - - -0.0065 0.0011 0.0003 - 0.0034 -0.0418 -0.0011 - 0.0068 0.0031 -0.0580 - -H 120 Isotropic: -0.0354 10^19kg m^-2 s^-2 A^-2 - -H 120 Eigenvalue sigma_xx -0.0061 -H 120 Eigenvector sigma_xx -0.9956 -0.0637 -0.0691 -H 120 Eigenvalue sigma_yy -0.0419 -H 120 Eigenvector sigma_yy 0.0670 -0.9966 -0.0471 -H 120 Eigenvalue sigma_zz -0.0583 -H 120 Eigenvector sigma_zz 0.0658 0.0516 -0.9965 - -H 120 Anisotropy: -0.0343 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -H 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -H 120 Eigenvalue sigma_xx ************ -H 120 Eigenvector sigma_xx -0.7277 -0.2711 0.6301 -H 120 Eigenvalue sigma_yy ************ -H 120 Eigenvector sigma_yy 0.0924 -0.9489 -0.3017 -H 120 Eigenvalue sigma_zz ************ -H 120 Eigenvector sigma_zz 0.6797 -0.1613 0.7155 - -H 120 Anisotropy: ************ - -============ -Atom: C 1 -============ -C 1 Coordinates -3.816 0.687 -0.054 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 1 Eigenvalue sigma_xx ************ -C 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 1 Eigenvalue sigma_yy ************ -C 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 1 Eigenvalue sigma_zz ************ -C 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 1 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 1 Eigenvalue sigma_xx ************ -C 1 Eigenvector sigma_xx 0.1654 -0.8776 0.4500 -C 1 Eigenvalue sigma_yy ************ -C 1 Eigenvector sigma_yy 0.8634 -0.0917 -0.4961 -C 1 Eigenvalue sigma_zz ************ -C 1 Eigenvector sigma_zz 0.4766 0.4706 0.7425 - -C 1 Anisotropy: ************ - - J-coupling Paramagnetic - - -1.2795 -0.6251 -1.9262 - 0.7036 -0.6583 1.2561 - -0.5861 -1.1936 -1.7309 - -C 1 Isotropic: -1.2229 10^19kg m^-2 s^-2 A^-2 - -C 1 Eigenvalue sigma_xx -0.2287 -C 1 Eigenvector sigma_xx 0.7672 0.0234 -0.6410 -C 1 Eigenvalue sigma_yy -0.6574 -C 1 Eigenvector sigma_yy -0.0031 0.9995 0.0328 -C 1 Eigenvalue sigma_zz -2.7826 -C 1 Eigenvector sigma_zz -0.6414 0.0231 -0.7668 - -C 1 Anisotropy: -2.3396 - - J-coupling Diamagnetic - - 0.2547 -0.2817 0.1491 - -0.3055 0.1277 -0.1787 - 0.1376 -0.1568 -0.0659 - -C 1 Isotropic: 0.1055 10^19kg m^-2 s^-2 A^-2 - -C 1 Eigenvalue sigma_xx -0.0836 -C 1 Eigenvector sigma_xx 0.6740 0.5207 -0.5240 -C 1 Eigenvalue sigma_yy -0.1662 -C 1 Eigenvector sigma_yy 0.1495 0.5985 0.7870 -C 1 Eigenvalue sigma_zz 0.5663 -C 1 Eigenvector sigma_zz -0.7234 0.6088 -0.3256 - -C 1 Anisotropy: 0.6912 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 1 Eigenvalue sigma_xx ************ -C 1 Eigenvector sigma_xx 0.7998 0.5945 0.0831 -C 1 Eigenvalue sigma_yy ************ -C 1 Eigenvector sigma_yy -0.5758 0.7208 0.3858 -C 1 Eigenvalue sigma_zz ************ -C 1 Eigenvector sigma_zz 0.1695 -0.3564 0.9188 - -C 1 Anisotropy: ************ - -============ -Atom: C 2 -============ -C 2 Coordinates -4.903 1.456 -0.775 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 2 Eigenvalue sigma_xx ************ -C 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 2 Eigenvalue sigma_yy ************ -C 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 2 Eigenvalue sigma_zz ************ -C 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 2 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 2 Eigenvalue sigma_xx ************ -C 2 Eigenvector sigma_xx 0.5425 0.8361 -0.0817 -C 2 Eigenvalue sigma_yy ************ -C 2 Eigenvector sigma_yy -0.6938 0.5008 0.5175 -C 2 Eigenvalue sigma_zz ************ -C 2 Eigenvector sigma_zz 0.4736 -0.2241 0.8518 - -C 2 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.8631 0.9782 0.0593 - -2.1494 -3.3055 1.3442 - -2.8338 -1.5412 1.2748 - -C 2 Isotropic: -0.9646 10^19kg m^-2 s^-2 A^-2 - -C 2 Eigenvalue sigma_xx -1.3782 -C 2 Eigenvector sigma_xx 0.8545 -0.2819 0.4363 -C 2 Eigenvalue sigma_yy 1.9627 -C 2 Eigenvector sigma_yy -0.4459 0.0328 0.8945 -C 2 Eigenvalue sigma_zz -3.4783 -C 2 Eigenvector sigma_zz 0.2665 0.9589 0.0977 - -C 2 Anisotropy: -3.7705 - - J-coupling Diamagnetic - - 0.0541 -0.1029 0.0776 - -0.0887 0.0001 -0.0480 - 0.1112 -0.0776 -0.0420 - -C 2 Isotropic: 0.0041 10^19kg m^-2 s^-2 A^-2 - -C 2 Eigenvalue sigma_xx -0.0711 -C 2 Eigenvector sigma_xx -0.5026 -0.8436 -0.1893 -C 2 Eigenvalue sigma_yy -0.1002 -C 2 Eigenvector sigma_yy -0.4789 0.0893 0.8733 -C 2 Eigenvalue sigma_zz 0.1835 -C 2 Eigenvector sigma_zz 0.7197 -0.5296 0.4489 - -C 2 Anisotropy: 0.2692 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 2 Eigenvalue sigma_xx ************ -C 2 Eigenvector sigma_xx 0.8637 0.5034 0.0227 -C 2 Eigenvalue sigma_yy ************ -C 2 Eigenvector sigma_yy -0.4715 0.7914 0.3892 -C 2 Eigenvalue sigma_zz ************ -C 2 Eigenvector sigma_zz 0.1779 -0.3469 0.9209 - -C 2 Anisotropy: ************ - -============ -Atom: C 3 -============ -C 3 Coordinates -4.234 -2.485 2.658 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 3 Eigenvalue sigma_xx ************ -C 3 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 3 Eigenvalue sigma_yy ************ -C 3 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 3 Eigenvalue sigma_zz ************ -C 3 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 3 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 3 Eigenvalue sigma_xx ************ -C 3 Eigenvector sigma_xx 0.5826 -0.7854 -0.2093 -C 3 Eigenvalue sigma_yy ************ -C 3 Eigenvector sigma_yy -0.5764 -0.5807 0.5749 -C 3 Eigenvalue sigma_zz ************ -C 3 Eigenvector sigma_zz -0.5731 -0.2143 -0.7910 - -C 3 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2862 -0.1257 0.0863 - -0.2214 -0.0260 -0.0395 - 0.2408 0.5303 -0.3404 - -C 3 Isotropic: -0.2175 10^19kg m^-2 s^-2 A^-2 - -C 3 Eigenvalue sigma_xx 0.1249 -C 3 Eigenvector sigma_xx -0.2203 0.8926 0.3933 -C 3 Eigenvalue sigma_yy -0.1493 -C 3 Eigenvector sigma_yy -0.7986 0.0664 -0.5982 -C 3 Eigenvalue sigma_zz -0.6283 -C 3 Eigenvector sigma_zz -0.5601 -0.4459 0.6982 - -C 3 Anisotropy: -0.6161 - - J-coupling Diamagnetic - - 0.1161 0.1017 -0.1073 - 0.1047 0.0778 -0.0673 - -0.1072 -0.0612 0.0836 - -C 3 Isotropic: 0.0925 10^19kg m^-2 s^-2 A^-2 - -C 3 Eigenvalue sigma_xx 0.0164 -C 3 Eigenvector sigma_xx 0.0071 0.7172 0.6969 -C 3 Eigenvalue sigma_yy -0.0190 -C 3 Eigenvector sigma_yy 0.7405 -0.4721 0.4783 -C 3 Eigenvalue sigma_zz 0.2801 -C 3 Eigenvector sigma_zz -0.6720 -0.5126 0.5344 - -C 3 Anisotropy: 0.2814 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 3 Eigenvalue sigma_xx ************ -C 3 Eigenvector sigma_xx 0.8726 0.4670 0.1434 -C 3 Eigenvalue sigma_yy ************ -C 3 Eigenvector sigma_yy -0.4824 0.7776 0.4033 -C 3 Eigenvalue sigma_zz ************ -C 3 Eigenvector sigma_zz 0.0768 -0.4211 0.9038 - -C 3 Anisotropy: ************ - -============ -Atom: C 4 -============ -C 4 Coordinates -1.611 -2.574 3.699 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 4 Eigenvalue sigma_xx ************ -C 4 Eigenvector sigma_xx 0.8410 0.5353 0.0782 -C 4 Eigenvalue sigma_yy ************ -C 4 Eigenvector sigma_yy -0.5202 0.7604 0.3888 -C 4 Eigenvalue sigma_zz ************ -C 4 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 4 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 4 Eigenvalue sigma_xx ************ -C 4 Eigenvector sigma_xx 0.8596 -0.2154 0.4634 -C 4 Eigenvalue sigma_yy ************ -C 4 Eigenvector sigma_yy -0.1649 0.7413 0.6506 -C 4 Eigenvalue sigma_zz ************ -C 4 Eigenvector sigma_zz -0.4837 -0.6356 0.6017 - -C 4 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2164 -0.1749 -0.0674 - -0.2735 -0.6551 0.1418 - 0.2551 0.2854 -0.4442 - -C 4 Isotropic: -0.4386 10^19kg m^-2 s^-2 A^-2 - -C 4 Eigenvalue sigma_xx -0.1220 -C 4 Eigenvector sigma_xx 0.9239 -0.3823 0.0157 -C 4 Eigenvalue sigma_yy -0.3181 -C 4 Eigenvector sigma_yy 0.1692 0.4449 0.8795 -C 4 Eigenvalue sigma_zz -0.8756 -C 4 Eigenvector sigma_zz -0.3432 -0.8099 0.4757 - -C 4 Anisotropy: -0.6555 - - J-coupling Diamagnetic - - -0.0148 -0.0256 0.0184 - -0.0169 0.0891 -0.1191 - 0.0003 -0.1193 0.1903 - -C 4 Isotropic: 0.0882 10^19kg m^-2 s^-2 A^-2 - -C 4 Eigenvalue sigma_xx 0.0152 -C 4 Eigenvector sigma_xx -0.3700 0.7587 0.5362 -C 4 Eigenvalue sigma_yy -0.0212 -C 4 Eigenvector sigma_yy 0.9265 0.3439 0.1527 -C 4 Eigenvalue sigma_zz 0.2705 -C 4 Eigenvector sigma_zz 0.0685 -0.5533 0.8302 - -C 4 Anisotropy: 0.2735 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 4 Eigenvalue sigma_xx ************ -C 4 Eigenvector sigma_xx 0.9223 0.2963 0.2480 -C 4 Eigenvalue sigma_yy ************ -C 4 Eigenvector sigma_yy 0.0586 0.5272 -0.8477 -C 4 Eigenvalue sigma_zz ************ -C 4 Eigenvector sigma_zz -0.3820 0.7964 0.4689 - -C 4 Anisotropy: ************ - -============ -Atom: C 5 -============ -C 5 Coordinates -2.284 -4.153 1.362 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 5 Eigenvalue sigma_xx ************ -C 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 5 Eigenvalue sigma_yy ************ -C 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 5 Eigenvalue sigma_zz ************ -C 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 5 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 5 Eigenvalue sigma_xx ************ -C 5 Eigenvector sigma_xx 0.9708 0.1342 -0.1991 -C 5 Eigenvalue sigma_yy ************ -C 5 Eigenvector sigma_yy 0.1613 -0.9787 0.1267 -C 5 Eigenvalue sigma_zz ************ -C 5 Eigenvector sigma_zz 0.1778 0.1551 0.9718 - -C 5 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1246 -0.0607 0.2285 - -0.3217 -0.6354 0.2668 - 0.2559 -0.0108 -0.0280 - -C 5 Isotropic: -0.1796 10^19kg m^-2 s^-2 A^-2 - -C 5 Eigenvalue sigma_xx -0.1178 -C 5 Eigenvector sigma_xx -0.4900 0.3756 0.7867 -C 5 Eigenvalue sigma_yy 0.3095 -C 5 Eigenvector sigma_yy -0.8251 0.0914 -0.5575 -C 5 Eigenvalue sigma_zz -0.7305 -C 5 Eigenvector sigma_zz 0.2813 0.9223 -0.2651 - -C 5 Anisotropy: -0.8264 - - J-coupling Diamagnetic - - -0.0047 0.0223 -0.0059 - 0.0406 0.3108 -0.0641 - -0.0073 -0.0364 0.0017 - -C 5 Isotropic: 0.1026 10^19kg m^-2 s^-2 A^-2 - -C 5 Eigenvalue sigma_xx -0.0053 -C 5 Eigenvector sigma_xx 0.5125 -0.1844 -0.8387 -C 5 Eigenvalue sigma_yy -0.0088 -C 5 Eigenvector sigma_yy -0.8531 0.0020 -0.5217 -C 5 Eigenvalue sigma_zz 0.3219 -C 5 Eigenvector sigma_zz 0.0979 0.9829 -0.1563 - -C 5 Anisotropy: 0.3290 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 5 Eigenvalue sigma_xx ************ -C 5 Eigenvector sigma_xx 0.9368 0.3460 0.0517 -C 5 Eigenvalue sigma_yy ************ -C 5 Eigenvector sigma_yy -0.0982 0.4019 -0.9104 -C 5 Eigenvalue sigma_zz ************ -C 5 Eigenvector sigma_zz -0.3358 0.8478 0.4105 - -C 5 Anisotropy: ************ - -============ -Atom: C 6 -============ -C 6 Coordinates -3.236 -4.593 0.448 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 6 Eigenvalue sigma_xx ************ -C 6 Eigenvector sigma_xx 0.8403 0.5364 0.0787 -C 6 Eigenvalue sigma_yy ************ -C 6 Eigenvector sigma_yy -0.5213 0.7597 0.3887 -C 6 Eigenvalue sigma_zz ************ -C 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 6 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 6 Eigenvalue sigma_xx ************ -C 6 Eigenvector sigma_xx 0.9666 0.0393 -0.2534 -C 6 Eigenvalue sigma_yy ************ -C 6 Eigenvector sigma_yy 0.0596 -0.9956 0.0728 -C 6 Eigenvalue sigma_zz ************ -C 6 Eigenvector sigma_zz 0.2494 0.0855 0.9646 - -C 6 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.2672 -0.3157 -0.0897 - 0.0537 -0.4101 0.0302 - 0.0663 -0.1956 0.1345 - -C 6 Isotropic: -0.0028 10^19kg m^-2 s^-2 A^-2 - -C 6 Eigenvalue sigma_xx 0.1464 -C 6 Eigenvector sigma_xx -0.0506 -0.1351 0.9895 -C 6 Eigenvalue sigma_yy 0.2917 -C 6 Eigenvector sigma_yy 0.9822 -0.1863 0.0248 -C 6 Eigenvalue sigma_zz -0.4465 -C 6 Eigenvector sigma_zz 0.1810 0.9732 0.1421 - -C 6 Anisotropy: -0.6656 - - J-coupling Diamagnetic - - 0.0083 0.0823 0.0004 - 0.0588 0.2083 -0.0009 - 0.0136 0.0436 -0.0252 - -C 6 Isotropic: 0.0638 10^19kg m^-2 s^-2 A^-2 - -C 6 Eigenvalue sigma_xx -0.0141 -C 6 Eigenvector sigma_xx 0.9526 -0.3039 0.0164 -C 6 Eigenvalue sigma_yy -0.0271 -C 6 Eigenvector sigma_yy 0.0419 0.0777 -0.9961 -C 6 Eigenvalue sigma_zz 0.2326 -C 6 Eigenvector sigma_zz 0.3014 0.9495 0.0867 - -C 6 Anisotropy: 0.2532 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 6 Eigenvalue sigma_xx ************ -C 6 Eigenvector sigma_xx 0.9673 0.0261 -0.2524 -C 6 Eigenvalue sigma_yy ************ -C 6 Eigenvector sigma_yy 0.0282 -0.9996 0.0050 -C 6 Eigenvalue sigma_zz ************ -C 6 Eigenvector sigma_zz 0.2522 0.0119 0.9676 - -C 6 Anisotropy: ************ - -============ -Atom: C 7 -============ -C 7 Coordinates -1.151 -4.914 1.558 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 7 Eigenvalue sigma_xx ************ -C 7 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -C 7 Eigenvalue sigma_yy ************ -C 7 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 7 Eigenvalue sigma_zz ************ -C 7 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 7 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 7 Eigenvalue sigma_xx ************ -C 7 Eigenvector sigma_xx 0.8074 0.5890 -0.0350 -C 7 Eigenvalue sigma_yy ************ -C 7 Eigenvector sigma_yy -0.5414 0.7631 0.3528 -C 7 Eigenvalue sigma_zz ************ -C 7 Eigenvector sigma_zz 0.2345 -0.2659 0.9350 - -C 7 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.2028 0.2630 0.2492 - -0.1901 -0.5028 -0.1354 - 0.0800 0.0840 0.1334 - -C 7 Isotropic: -0.0555 10^19kg m^-2 s^-2 A^-2 - -C 7 Eigenvalue sigma_xx 0.0035 -C 7 Eigenvector sigma_xx -0.6253 -0.0844 0.7758 -C 7 Eigenvalue sigma_yy 0.3365 -C 7 Eigenvector sigma_yy -0.7777 -0.0145 -0.6284 -C 7 Eigenvalue sigma_zz -0.5066 -C 7 Eigenvector sigma_zz 0.0643 -0.9963 -0.0565 - -C 7 Anisotropy: -0.6766 - - J-coupling Diamagnetic - - -0.0332 -0.0650 0.0167 - -0.0162 0.2062 -0.0410 - 0.0063 -0.0314 -0.0271 - -C 7 Isotropic: 0.0486 10^19kg m^-2 s^-2 A^-2 - -C 7 Eigenvalue sigma_xx -0.0299 -C 7 Eigenvector sigma_xx 0.4467 0.2101 0.8697 -C 7 Eigenvalue sigma_yy -0.0429 -C 7 Eigenvector sigma_yy -0.8795 -0.0752 0.4699 -C 7 Eigenvalue sigma_zz 0.2186 -C 7 Eigenvector sigma_zz 0.1641 -0.9748 0.1512 - -C 7 Anisotropy: 0.2550 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 7 Eigenvalue sigma_xx ************ -C 7 Eigenvector sigma_xx 0.8051 0.5914 -0.0444 -C 7 Eigenvalue sigma_yy ************ -C 7 Eigenvector sigma_yy -0.5430 0.7652 0.3458 -C 7 Eigenvalue sigma_zz ************ -C 7 Eigenvector sigma_zz 0.2385 -0.2543 0.9373 - -C 7 Anisotropy: ************ - -============ -Atom: C 8 -============ -C 8 Coordinates -0.982 -6.116 0.875 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 8 Eigenvalue sigma_xx ************ -C 8 Eigenvector sigma_xx 0.8417 0.5343 0.0777 -C 8 Eigenvalue sigma_yy ************ -C 8 Eigenvector sigma_yy -0.5191 0.7612 0.3888 -C 8 Eigenvalue sigma_zz ************ -C 8 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 - -C 8 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 8 Eigenvalue sigma_xx ************ -C 8 Eigenvector sigma_xx -0.0969 0.9211 0.3771 -C 8 Eigenvalue sigma_yy ************ -C 8 Eigenvector sigma_yy 0.9874 0.1365 -0.0797 -C 8 Eigenvalue sigma_zz ************ -C 8 Eigenvector sigma_zz 0.1249 -0.3647 0.9227 - -C 8 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1392 0.0047 0.0343 - 0.0674 -0.3031 0.0774 - -0.0527 0.0087 0.0881 - -C 8 Isotropic: -0.0253 10^19kg m^-2 s^-2 A^-2 - -C 8 Eigenvalue sigma_xx 0.0923 -C 8 Eigenvector sigma_xx 0.1036 0.1170 0.9877 -C 8 Eigenvalue sigma_yy 0.1427 -C 8 Eigenvector sigma_yy -0.9913 -0.0694 0.1122 -C 8 Eigenvalue sigma_zz -0.3108 -C 8 Eigenvector sigma_zz 0.0816 -0.9907 0.1088 - -C 8 Anisotropy: -0.4283 - - J-coupling Diamagnetic - - -0.0735 -0.0312 0.0017 - -0.0058 0.1697 -0.0132 - 0.0010 0.0106 -0.0743 - -C 8 Isotropic: 0.0073 10^19kg m^-2 s^-2 A^-2 - -C 8 Eigenvalue sigma_xx -0.0733 -C 8 Eigenvector sigma_xx 0.6268 0.0519 0.7775 -C 8 Eigenvalue sigma_yy -0.0759 -C 8 Eigenvector sigma_yy 0.7755 0.0551 -0.6289 -C 8 Eigenvalue sigma_zz 0.1711 -C 8 Eigenvector sigma_zz 0.0755 -0.9971 0.0057 - -C 8 Anisotropy: 0.2457 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 8 Eigenvalue sigma_xx ************ -C 8 Eigenvector sigma_xx 0.0950 0.9307 0.3533 -C 8 Eigenvalue sigma_yy ************ -C 8 Eigenvector sigma_yy 0.9884 -0.0460 -0.1448 -C 8 Eigenvalue sigma_zz ************ -C 8 Eigenvector sigma_zz 0.1186 -0.3629 0.9242 - -C 8 Anisotropy: ************ - -============ -Atom: C 9 -============ -C 9 Coordinates -1.953 -6.540 0.018 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 9 Eigenvalue sigma_xx ************ -C 9 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 9 Eigenvalue sigma_yy ************ -C 9 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 9 Eigenvalue sigma_zz ************ -C 9 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 9 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 9 Eigenvalue sigma_xx ************ -C 9 Eigenvector sigma_xx 0.7005 -0.6139 -0.3639 -C 9 Eigenvalue sigma_yy ************ -C 9 Eigenvector sigma_yy 0.6679 0.7436 0.0312 -C 9 Eigenvalue sigma_zz ************ -C 9 Eigenvector sigma_zz -0.2514 0.2649 -0.9309 - -C 9 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.3362 0.0008 0.0271 - -0.0332 -0.2843 0.0199 - -0.0051 -0.0062 0.3122 - -C 9 Isotropic: 0.1214 10^19kg m^-2 s^-2 A^-2 - -C 9 Eigenvalue sigma_xx -0.2848 -C 9 Eigenvector sigma_xx -0.0263 -0.9996 0.0119 -C 9 Eigenvalue sigma_yy 0.3082 -C 9 Eigenvector sigma_yy 0.3553 -0.0205 -0.9345 -C 9 Eigenvalue sigma_zz 0.3408 -C 9 Eigenvector sigma_zz 0.9344 -0.0203 0.3557 - -C 9 Anisotropy: 0.3291 - - J-coupling Diamagnetic - - -0.1324 -0.0084 -0.0008 - -0.0011 0.1728 -0.0100 - 0.0029 0.0238 -0.1188 - -C 9 Isotropic: -0.0261 10^19kg m^-2 s^-2 A^-2 - -C 9 Eigenvalue sigma_xx -0.1189 -C 9 Eigenvector sigma_xx 0.0849 -0.0222 0.9961 -C 9 Eigenvalue sigma_yy -0.1325 -C 9 Eigenvector sigma_yy 0.9963 0.0174 -0.0845 -C 9 Eigenvalue sigma_zz 0.1730 -C 9 Eigenvector sigma_zz -0.0155 0.9996 0.0236 - -C 9 Anisotropy: 0.2987 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 9 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 9 Eigenvalue sigma_xx ************ -C 9 Eigenvector sigma_xx 0.7735 -0.5179 -0.3653 -C 9 Eigenvalue sigma_yy ************ -C 9 Eigenvector sigma_yy 0.2351 0.7698 -0.5934 -C 9 Eigenvalue sigma_zz ************ -C 9 Eigenvector sigma_zz -0.5885 -0.3731 -0.7173 - -C 9 Anisotropy: ************ - -============ -Atom: C 10 -============ -C 10 Coordinates -3.065 -5.789 -0.208 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 10 Eigenvalue sigma_xx ************ -C 10 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -C 10 Eigenvalue sigma_yy ************ -C 10 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -C 10 Eigenvalue sigma_zz ************ -C 10 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 10 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 10 Eigenvalue sigma_xx ************ -C 10 Eigenvector sigma_xx 0.9312 -0.2179 -0.2922 -C 10 Eigenvalue sigma_yy ************ -C 10 Eigenvector sigma_yy 0.2401 0.9698 0.0419 -C 10 Eigenvalue sigma_zz ************ -C 10 Eigenvector sigma_zz -0.2743 0.1092 -0.9554 - -C 10 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0005 0.0018 -0.0638 - -0.1566 -0.2068 -0.0512 - 0.0080 -0.0379 0.1638 - -C 10 Isotropic: -0.0145 10^19kg m^-2 s^-2 A^-2 - -C 10 Eigenvalue sigma_xx 0.0242 -C 10 Eigenvector sigma_xx 0.9401 -0.3307 0.0824 -C 10 Eigenvalue sigma_yy 0.1713 -C 10 Eigenvector sigma_yy 0.1190 0.0921 -0.9886 -C 10 Eigenvalue sigma_zz -0.2391 -C 10 Eigenvector sigma_zz 0.3194 0.9392 0.1259 - -C 10 Anisotropy: -0.3368 - - J-coupling Diamagnetic - - -0.0600 0.0267 0.0077 - 0.0168 0.1518 0.0033 - 0.0155 0.0386 -0.0604 - -C 10 Isotropic: 0.0105 10^19kg m^-2 s^-2 A^-2 - -C 10 Eigenvalue sigma_xx -0.0531 -C 10 Eigenvector sigma_xx 0.7040 -0.1459 0.6950 -C 10 Eigenvalue sigma_yy -0.0718 -C 10 Eigenvector sigma_yy -0.7024 0.0016 0.7118 -C 10 Eigenvalue sigma_zz 0.1563 -C 10 Eigenvector sigma_zz 0.1050 0.9893 0.1013 - -C 10 Anisotropy: 0.2187 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 10 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 10 Eigenvalue sigma_xx ************ -C 10 Eigenvector sigma_xx 0.9487 -0.1010 -0.2995 -C 10 Eigenvalue sigma_yy ************ -C 10 Eigenvector sigma_yy 0.1378 -0.7207 0.6794 -C 10 Eigenvalue sigma_zz ************ -C 10 Eigenvector sigma_zz -0.2845 -0.6858 -0.6699 - -C 10 Anisotropy: ************ - -============ -Atom: C 11 -============ -C 11 Coordinates -0.914 -1.471 4.098 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 11 Eigenvalue sigma_xx ************ -C 11 Eigenvector sigma_xx 0.8392 0.5380 0.0794 -C 11 Eigenvalue sigma_yy ************ -C 11 Eigenvector sigma_yy -0.5230 0.7585 0.3887 -C 11 Eigenvalue sigma_zz ************ -C 11 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 - -C 11 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 11 Eigenvalue sigma_xx ************ -C 11 Eigenvector sigma_xx -0.6089 0.1961 -0.7687 -C 11 Eigenvalue sigma_yy ************ -C 11 Eigenvector sigma_yy 0.4027 0.9112 -0.0866 -C 11 Eigenvalue sigma_zz ************ -C 11 Eigenvector sigma_zz -0.6834 0.3623 0.6338 - -C 11 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1323 -0.0723 -0.2771 - -0.5483 -0.2658 -0.2866 - -0.0002 0.4323 -0.3245 - -C 11 Isotropic: -0.1527 10^19kg m^-2 s^-2 A^-2 - -C 11 Eigenvalue sigma_xx 0.3389 -C 11 Eigenvector sigma_xx -0.8544 0.4661 0.2297 -C 11 Eigenvalue sigma_yy -0.3614 -C 11 Eigenvector sigma_yy 0.1853 -0.1398 0.9727 -C 11 Eigenvalue sigma_zz -0.4355 -C 11 Eigenvector sigma_zz -0.4855 -0.8736 -0.0331 - -C 11 Anisotropy: -0.4243 - - J-coupling Diamagnetic - - 0.0211 -0.0298 0.0828 - -0.0122 0.0136 0.0004 - 0.0543 -0.0421 0.2228 - -C 11 Isotropic: 0.0858 10^19kg m^-2 s^-2 A^-2 - -C 11 Eigenvalue sigma_xx -0.0095 -C 11 Eigenvector sigma_xx 0.8055 0.5623 -0.1872 -C 11 Eigenvalue sigma_yy 0.0202 -C 11 Eigenvector sigma_yy -0.5121 0.8194 0.2575 -C 11 Eigenvalue sigma_zz 0.2468 -C 11 Eigenvector sigma_zz 0.2982 -0.1116 0.9480 - -C 11 Anisotropy: 0.2415 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 11 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 11 Eigenvalue sigma_xx ************ -C 11 Eigenvector sigma_xx 0.8898 -0.3874 0.2410 -C 11 Eigenvalue sigma_yy ************ -C 11 Eigenvector sigma_yy -0.3857 -0.9209 -0.0562 -C 11 Eigenvalue sigma_zz ************ -C 11 Eigenvector sigma_zz -0.2437 0.0430 0.9689 - -C 11 Anisotropy: ************ - -============ -Atom: C 12 -============ -C 12 Coordinates -1.735 -3.636 4.595 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 12 Eigenvalue sigma_xx ************ -C 12 Eigenvector sigma_xx 0.8414 0.5347 0.0779 -C 12 Eigenvalue sigma_yy ************ -C 12 Eigenvector sigma_yy -0.5195 0.7609 0.3888 -C 12 Eigenvalue sigma_zz ************ -C 12 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 12 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 12 Eigenvalue sigma_xx ************ -C 12 Eigenvector sigma_xx 0.6928 0.6314 -0.3484 -C 12 Eigenvalue sigma_yy ************ -C 12 Eigenvector sigma_yy -0.6975 0.4637 -0.5464 -C 12 Eigenvalue sigma_zz ************ -C 12 Eigenvector sigma_zz 0.1834 -0.6215 -0.7616 - -C 12 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0418 0.0186 -0.0551 - 0.0093 0.0579 0.1757 - -0.1315 -0.0970 -0.3058 - -C 12 Isotropic: -0.0687 10^19kg m^-2 s^-2 A^-2 - -C 12 Eigenvalue sigma_xx 0.0596 -C 12 Eigenvector sigma_xx 0.5270 -0.8201 -0.2229 -C 12 Eigenvalue sigma_yy 0.0680 -C 12 Eigenvector sigma_yy -0.8142 -0.5624 0.1441 -C 12 Eigenvalue sigma_zz -0.3336 -C 12 Eigenvector sigma_zz 0.2435 -0.1055 0.9641 - -C 12 Anisotropy: -0.3974 - - J-coupling Diamagnetic - - -0.0658 -0.0036 -0.0021 - -0.0049 0.0368 -0.0864 - -0.0064 -0.0727 0.0523 - -C 12 Isotropic: 0.0078 10^19kg m^-2 s^-2 A^-2 - -C 12 Eigenvalue sigma_xx -0.0342 -C 12 Eigenvector sigma_xx -0.1879 0.7276 0.6598 -C 12 Eigenvalue sigma_yy -0.0669 -C 12 Eigenvector sigma_yy -0.9822 -0.1382 -0.1274 -C 12 Eigenvalue sigma_zz 0.1244 -C 12 Eigenvector sigma_zz -0.0015 -0.6720 0.7406 - -C 12 Anisotropy: 0.1750 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 12 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 12 Eigenvalue sigma_xx ************ -C 12 Eigenvector sigma_xx 0.6455 0.6433 -0.4118 -C 12 Eigenvalue sigma_yy ************ -C 12 Eigenvector sigma_yy 0.6891 -0.2579 0.6772 -C 12 Eigenvalue sigma_zz ************ -C 12 Eigenvector sigma_zz 0.3294 -0.7209 -0.6098 - -C 12 Anisotropy: ************ - -============ -Atom: C 13 -============ -C 13 Coordinates -1.142 -3.566 5.848 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 13 Eigenvalue sigma_xx ************ -C 13 Eigenvector sigma_xx 0.8673 0.4942 0.0606 -C 13 Eigenvalue sigma_yy ************ -C 13 Eigenvector sigma_yy -0.4764 0.7884 0.3891 -C 13 Eigenvalue sigma_zz ************ -C 13 Eigenvector sigma_zz 0.1445 -0.3663 0.9192 - -C 13 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 13 Eigenvalue sigma_xx ************ -C 13 Eigenvector sigma_xx 0.0808 0.4147 0.9064 -C 13 Eigenvalue sigma_yy ************ -C 13 Eigenvector sigma_yy 0.9323 -0.3531 0.0784 -C 13 Eigenvalue sigma_zz ************ -C 13 Eigenvector sigma_zz 0.3525 0.8387 -0.4152 - -C 13 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0737 0.0836 -0.0373 - 0.0163 0.0824 0.0625 - -0.0396 -0.0921 -0.0640 - -C 13 Isotropic: 0.0307 10^19kg m^-2 s^-2 A^-2 - -C 13 Eigenvalue sigma_xx 0.0310 -C 13 Eigenvector sigma_xx 0.6831 -0.7114 -0.1655 -C 13 Eigenvalue sigma_yy -0.0741 -C 13 Eigenvector sigma_yy -0.2478 -0.0126 -0.9687 -C 13 Eigenvalue sigma_zz 0.1352 -C 13 Eigenvector sigma_zz 0.6870 0.7027 -0.1849 - -C 13 Anisotropy: 0.1567 - - J-coupling Diamagnetic - - -0.0716 -0.0094 0.0164 - -0.0089 -0.0210 -0.0480 - 0.0085 -0.0453 0.0365 - -C 13 Isotropic: -0.0187 10^19kg m^-2 s^-2 A^-2 - -C 13 Eigenvalue sigma_xx -0.0469 -C 13 Eigenvector sigma_xx -0.0716 0.8660 0.4948 -C 13 Eigenvalue sigma_yy 0.0643 -C 13 Eigenvector sigma_yy 0.1120 -0.4860 0.8668 -C 13 Eigenvalue sigma_zz -0.0735 -C 13 Eigenvector sigma_zz -0.9911 -0.1175 0.0622 - -C 13 Anisotropy: -0.0821 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 13 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 13 Eigenvalue sigma_xx ************ -C 13 Eigenvector sigma_xx 0.0802 0.4146 0.9065 -C 13 Eigenvalue sigma_yy ************ -C 13 Eigenvector sigma_yy 0.9323 -0.3529 0.0790 -C 13 Eigenvalue sigma_zz ************ -C 13 Eigenvector sigma_zz 0.3526 0.8388 -0.4148 - -C 13 Anisotropy: ************ - -============ -Atom: C 14 -============ -C 14 Coordinates -0.462 -2.436 6.223 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 14 Eigenvalue sigma_xx ************ -C 14 Eigenvector sigma_xx 0.8408 0.5356 0.0784 -C 14 Eigenvalue sigma_yy ************ -C 14 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 14 Eigenvalue sigma_zz ************ -C 14 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 14 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 14 Eigenvalue sigma_xx ************ -C 14 Eigenvector sigma_xx -0.4605 -0.8762 0.1423 -C 14 Eigenvalue sigma_yy ************ -C 14 Eigenvector sigma_yy 0.6571 -0.4443 -0.6090 -C 14 Eigenvalue sigma_zz ************ -C 14 Eigenvector sigma_zz 0.5968 -0.1869 0.7803 - -C 14 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0422 0.0086 -0.0360 - 0.0660 0.1197 0.0983 - -0.0583 -0.0256 -0.1694 - -C 14 Isotropic: -0.0025 10^19kg m^-2 s^-2 A^-2 - -C 14 Eigenvalue sigma_xx 0.0425 -C 14 Eigenvector sigma_xx -0.9121 0.3188 0.2576 -C 14 Eigenvalue sigma_yy 0.1357 -C 14 Eigenvector sigma_yy 0.3441 0.9371 0.0586 -C 14 Eigenvalue sigma_zz -0.1857 -C 14 Eigenvector sigma_zz 0.2228 -0.1421 0.9645 - -C 14 Anisotropy: -0.2748 - - J-coupling Diamagnetic - - -0.0595 -0.0121 0.0377 - -0.0083 -0.0503 -0.0200 - 0.0264 -0.0298 0.0547 - -C 14 Isotropic: -0.0183 10^19kg m^-2 s^-2 A^-2 - -C 14 Eigenvalue sigma_xx -0.0553 -C 14 Eigenvector sigma_xx -0.2033 0.9406 0.2721 -C 14 Eigenvalue sigma_yy -0.0689 -C 14 Eigenvector sigma_yy -0.9460 -0.2603 0.1930 -C 14 Eigenvalue sigma_zz 0.0691 -C 14 Eigenvector sigma_zz 0.2523 -0.2181 0.9427 - -C 14 Anisotropy: 0.1311 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 14 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 14 Eigenvalue sigma_xx ************ -C 14 Eigenvector sigma_xx 0.4517 0.8855 -0.1093 -C 14 Eigenvalue sigma_yy ************ -C 14 Eigenvector sigma_yy -0.6986 0.4272 0.5740 -C 14 Eigenvalue sigma_zz ************ -C 14 Eigenvector sigma_zz 0.5550 -0.1829 0.8115 - -C 14 Anisotropy: ************ - -============ -Atom: C 15 -============ -C 15 Coordinates -0.331 -1.396 5.366 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 15 Eigenvalue sigma_xx ************ -C 15 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 15 Eigenvalue sigma_yy ************ -C 15 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -C 15 Eigenvalue sigma_zz ************ -C 15 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 15 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 15 Eigenvalue sigma_xx ************ -C 15 Eigenvector sigma_xx 0.6991 0.7147 -0.0229 -C 15 Eigenvalue sigma_yy ************ -C 15 Eigenvector sigma_yy -0.6646 0.6612 0.3481 -C 15 Eigenvalue sigma_zz ************ -C 15 Eigenvector sigma_zz 0.2639 -0.2281 0.9372 - -C 15 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0289 0.0438 -0.0743 - -0.0058 0.0486 0.0280 - -0.1059 -0.1568 -0.1781 - -C 15 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 - -C 15 Eigenvalue sigma_xx 0.0214 -C 15 Eigenvector sigma_xx 0.7035 -0.7050 -0.0900 -C 15 Eigenvalue sigma_yy 0.1007 -C 15 Eigenvector sigma_yy 0.6361 0.6810 -0.3629 -C 15 Eigenvalue sigma_zz -0.2227 -C 15 Eigenvector sigma_zz 0.3171 0.1980 0.9275 - -C 15 Anisotropy: -0.2837 - - J-coupling Diamagnetic - - -0.0268 -0.0132 0.0627 - -0.0012 -0.0372 0.0115 - 0.0421 -0.0183 0.0986 - -C 15 Isotropic: 0.0115 10^19kg m^-2 s^-2 A^-2 - -C 15 Eigenvalue sigma_xx -0.0346 -C 15 Eigenvector sigma_xx 0.4065 -0.8952 -0.1828 -C 15 Eigenvalue sigma_yy -0.0486 -C 15 Eigenvector sigma_yy 0.8472 0.4443 -0.2914 -C 15 Eigenvalue sigma_zz 0.1178 -C 15 Eigenvector sigma_zz 0.3420 -0.0364 0.9390 - -C 15 Anisotropy: 0.1594 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 15 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 15 Eigenvalue sigma_xx ************ -C 15 Eigenvector sigma_xx 0.6283 0.7756 0.0598 -C 15 Eigenvalue sigma_yy ************ -C 15 Eigenvector sigma_yy -0.7395 0.5717 0.3555 -C 15 Eigenvalue sigma_zz ************ -C 15 Eigenvector sigma_zz 0.2415 -0.2676 0.9328 - -C 15 Anisotropy: ************ - -============ -Atom: C 16 -============ -C 16 Coordinates -4.864 -1.261 2.723 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 16 Eigenvalue sigma_xx ************ -C 16 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 16 Eigenvalue sigma_yy ************ -C 16 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 16 Eigenvalue sigma_zz ************ -C 16 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 16 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 16 Eigenvalue sigma_xx ************ -C 16 Eigenvector sigma_xx -0.7638 -0.4501 -0.4626 -C 16 Eigenvalue sigma_yy ************ -C 16 Eigenvector sigma_yy 0.6195 -0.7124 -0.3297 -C 16 Eigenvalue sigma_zz ************ -C 16 Eigenvector sigma_zz 0.1812 0.5384 -0.8230 - -C 16 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2518 -0.1596 0.2761 - 0.2877 0.1226 0.0171 - 0.4798 0.2805 0.2339 - -C 16 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 - -C 16 Eigenvalue sigma_xx 0.0554 -C 16 Eigenvector sigma_xx 0.2090 -0.9219 0.3262 -C 16 Eigenvalue sigma_yy -0.4586 -C 16 Eigenvector sigma_yy 0.8750 0.0273 -0.4834 -C 16 Eigenvalue sigma_zz 0.5079 -C 16 Eigenvector sigma_zz 0.4367 0.3864 0.8124 - -C 16 Anisotropy: 0.7095 - - J-coupling Diamagnetic - - 0.1817 0.0318 -0.1135 - 0.0056 -0.0011 0.0179 - -0.1239 0.0002 0.0728 - -C 16 Isotropic: 0.0845 10^19kg m^-2 s^-2 A^-2 - -C 16 Eigenvalue sigma_xx 0.0153 -C 16 Eigenvector sigma_xx 0.3448 0.7241 0.5973 -C 16 Eigenvalue sigma_yy -0.0202 -C 16 Eigenvector sigma_yy 0.4139 -0.6884 0.5956 -C 16 Eigenvalue sigma_zz 0.2583 -C 16 Eigenvector sigma_zz -0.8425 -0.0419 0.5371 - -C 16 Anisotropy: 0.2607 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 16 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 16 Eigenvalue sigma_xx ************ -C 16 Eigenvector sigma_xx 0.7517 0.5156 0.4113 -C 16 Eigenvalue sigma_yy ************ -C 16 Eigenvector sigma_yy 0.6505 -0.6825 -0.3333 -C 16 Eigenvalue sigma_zz ************ -C 16 Eigenvector sigma_zz -0.1089 -0.5181 0.8484 - -C 16 Anisotropy: ************ - -============ -Atom: C 17 -============ -C 17 Coordinates -4.932 -3.613 3.055 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 17 Eigenvalue sigma_xx ************ -C 17 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 17 Eigenvalue sigma_yy ************ -C 17 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -C 17 Eigenvalue sigma_zz ************ -C 17 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 17 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 17 Eigenvalue sigma_xx ************ -C 17 Eigenvector sigma_xx 0.9515 0.0376 -0.3052 -C 17 Eigenvalue sigma_yy ************ -C 17 Eigenvector sigma_yy 0.1251 -0.9540 0.2725 -C 17 Eigenvalue sigma_zz ************ -C 17 Eigenvector sigma_zz 0.2809 0.2975 0.9125 - -C 17 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2469 0.0723 0.1172 - -0.2631 0.1777 0.1301 - 0.2542 -0.0192 0.0483 - -C 17 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 - -C 17 Eigenvalue sigma_xx 0.1368 -C 17 Eigenvector sigma_xx 0.4575 -0.1266 0.8802 -C 17 Eigenvalue sigma_yy 0.2014 -C 17 Eigenvector sigma_yy -0.1225 0.9714 0.2034 -C 17 Eigenvalue sigma_zz -0.3591 -C 17 Eigenvector sigma_zz -0.8808 -0.2009 0.4289 - -C 17 Anisotropy: -0.5282 - - J-coupling Diamagnetic - - 0.0109 0.0612 -0.0559 - 0.0763 0.0397 -0.0553 - -0.0576 -0.0392 -0.0144 - -C 17 Isotropic: 0.0121 10^19kg m^-2 s^-2 A^-2 - -C 17 Eigenvalue sigma_xx -0.0347 -C 17 Eigenvector sigma_xx 0.4067 -0.7268 -0.5535 -C 17 Eigenvalue sigma_yy -0.0608 -C 17 Eigenvector sigma_yy 0.6962 -0.1458 0.7029 -C 17 Eigenvalue sigma_zz 0.1318 -C 17 Eigenvector sigma_zz 0.5916 0.6712 -0.4467 - -C 17 Anisotropy: 0.1795 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 17 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 17 Eigenvalue sigma_xx ************ -C 17 Eigenvector sigma_xx 0.6576 0.3934 -0.6425 -C 17 Eigenvalue sigma_yy ************ -C 17 Eigenvector sigma_yy -0.7532 0.3223 -0.5735 -C 17 Eigenvalue sigma_zz ************ -C 17 Eigenvector sigma_zz 0.0186 -0.8610 -0.5082 - -C 17 Anisotropy: ************ - -============ -Atom: C 18 -============ -C 18 Coordinates -6.235 -3.509 3.507 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 18 Eigenvalue sigma_xx ************ -C 18 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 18 Eigenvalue sigma_yy ************ -C 18 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 18 Eigenvalue sigma_zz ************ -C 18 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 18 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 18 Eigenvalue sigma_xx ************ -C 18 Eigenvector sigma_xx 0.9475 0.1215 -0.2958 -C 18 Eigenvalue sigma_yy ************ -C 18 Eigenvector sigma_yy 0.1211 -0.9924 -0.0195 -C 18 Eigenvalue sigma_zz ************ -C 18 Eigenvector sigma_zz 0.2960 0.0173 0.9550 - -C 18 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0495 -0.0208 0.0483 - -0.0876 0.0520 0.0452 - 0.1210 -0.0770 0.1023 - -C 18 Isotropic: 0.0349 10^19kg m^-2 s^-2 A^-2 - -C 18 Eigenvalue sigma_xx 0.0504 -C 18 Eigenvector sigma_xx -0.1051 0.8893 0.4451 -C 18 Eigenvalue sigma_yy -0.0999 -C 18 Eigenvector sigma_yy -0.8928 -0.2815 0.3516 -C 18 Eigenvalue sigma_zz 0.1543 -C 18 Eigenvector sigma_zz 0.4380 -0.3604 0.8236 - -C 18 Anisotropy: 0.1790 - - J-coupling Diamagnetic - - 0.0122 0.0397 -0.0493 - 0.0446 -0.0173 -0.0266 - -0.0503 -0.0200 -0.0358 - -C 18 Isotropic: -0.0136 10^19kg m^-2 s^-2 A^-2 - -C 18 Eigenvalue sigma_xx -0.0436 -C 18 Eigenvector sigma_xx 0.3539 -0.8710 -0.3408 -C 18 Eigenvalue sigma_yy -0.0673 -C 18 Eigenvector sigma_yy 0.5632 -0.0924 0.8211 -C 18 Eigenvalue sigma_zz 0.0700 -C 18 Eigenvector sigma_zz 0.7467 0.4825 -0.4578 - -C 18 Anisotropy: 0.1255 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 18 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 18 Eigenvalue sigma_xx ************ -C 18 Eigenvector sigma_xx 0.8867 0.2811 -0.3669 -C 18 Eigenvalue sigma_yy ************ -C 18 Eigenvector sigma_yy 0.4461 -0.7287 0.5196 -C 18 Eigenvalue sigma_zz ************ -C 18 Eigenvector sigma_zz 0.1213 0.6245 0.7716 - -C 18 Anisotropy: ************ - -============ -Atom: C 19 -============ -C 19 Coordinates -6.838 -2.289 3.578 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 19 Eigenvalue sigma_xx ************ -C 19 Eigenvector sigma_xx 0.8410 0.5354 0.0783 -C 19 Eigenvalue sigma_yy ************ -C 19 Eigenvector sigma_yy -0.5203 0.7604 0.3888 -C 19 Eigenvalue sigma_zz ************ -C 19 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 19 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 19 Eigenvalue sigma_xx ************ -C 19 Eigenvector sigma_xx -0.2144 -0.9456 0.2448 -C 19 Eigenvalue sigma_yy ************ -C 19 Eigenvector sigma_yy -0.8386 0.3067 0.4502 -C 19 Eigenvalue sigma_zz ************ -C 19 Eigenvector sigma_zz -0.5008 -0.1087 -0.8587 - -C 19 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1022 0.0149 0.0477 - -0.0827 0.1396 0.0215 - 0.1657 -0.0392 0.0842 - -C 19 Isotropic: 0.0405 10^19kg m^-2 s^-2 A^-2 - -C 19 Eigenvalue sigma_xx 0.1149 -C 19 Eigenvector sigma_xx -0.2634 -0.6254 -0.7345 -C 19 Eigenvalue sigma_yy -0.1532 -C 19 Eigenvector sigma_yy 0.9094 0.0930 -0.4053 -C 19 Eigenvalue sigma_zz 0.1599 -C 19 Eigenvector sigma_zz 0.3218 -0.7748 0.5443 - -C 19 Anisotropy: 0.1791 - - J-coupling Diamagnetic - - 0.0406 0.0248 -0.0545 - 0.0176 -0.0477 -0.0063 - -0.0541 -0.0088 -0.0323 - -C 19 Isotropic: -0.0131 10^19kg m^-2 s^-2 A^-2 - -C 19 Eigenvalue sigma_xx -0.0508 -C 19 Eigenvector sigma_xx 0.0126 -0.9383 -0.3457 -C 19 Eigenvalue sigma_yy -0.0623 -C 19 Eigenvector sigma_yy 0.4928 -0.2950 0.8186 -C 19 Eigenvalue sigma_zz 0.0737 -C 19 Eigenvector sigma_zz 0.8701 0.1807 -0.4586 - -C 19 Anisotropy: 0.1302 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 19 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 19 Eigenvalue sigma_xx ************ -C 19 Eigenvector sigma_xx -0.9419 0.3295 -0.0654 -C 19 Eigenvalue sigma_yy ************ -C 19 Eigenvector sigma_yy -0.2341 -0.5042 0.8313 -C 19 Eigenvalue sigma_zz ************ -C 19 Eigenvector sigma_zz -0.2410 -0.7983 -0.5520 - -C 19 Anisotropy: ************ - -============ -Atom: C 20 -============ -C 20 Coordinates -6.161 -1.150 3.191 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 20 Eigenvalue sigma_xx ************ -C 20 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 20 Eigenvalue sigma_yy ************ -C 20 Eigenvector sigma_yy -0.5205 0.7603 0.3888 -C 20 Eigenvalue sigma_zz ************ -C 20 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 20 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 20 Eigenvalue sigma_xx ************ -C 20 Eigenvector sigma_xx -0.8212 -0.2978 -0.4868 -C 20 Eigenvalue sigma_yy ************ -C 20 Eigenvector sigma_yy 0.5329 -0.7053 -0.4675 -C 20 Eigenvalue sigma_zz ************ -C 20 Eigenvector sigma_zz -0.2041 -0.6433 0.7379 - -C 20 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1490 -0.0082 0.0699 - -0.0088 0.1128 -0.0017 - 0.1962 -0.1139 0.1054 - -C 20 Isotropic: 0.0231 10^19kg m^-2 s^-2 A^-2 - -C 20 Eigenvalue sigma_xx 0.0764 -C 20 Eigenvector sigma_xx 0.2564 0.8346 0.4875 -C 20 Eigenvalue sigma_yy 0.1994 -C 20 Eigenvector sigma_yy 0.3098 -0.5488 0.7765 -C 20 Eigenvalue sigma_zz -0.2066 -C 20 Eigenvector sigma_zz 0.9156 -0.0481 -0.3993 - -C 20 Anisotropy: -0.3445 - - J-coupling Diamagnetic - - 0.0858 0.0108 -0.0705 - -0.0113 -0.0451 0.0148 - -0.0731 0.0028 -0.0128 - -C 20 Isotropic: 0.0093 10^19kg m^-2 s^-2 A^-2 - -C 20 Eigenvalue sigma_xx -0.0398 -C 20 Eigenvector sigma_xx 0.2884 0.8158 0.5012 -C 20 Eigenvalue sigma_yy -0.0561 -C 20 Eigenvector sigma_yy 0.3677 -0.5777 0.7287 -C 20 Eigenvalue sigma_zz 0.1237 -C 20 Eigenvector sigma_zz -0.8841 0.0259 0.4666 - -C 20 Anisotropy: 0.1716 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 20 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 20 Eigenvalue sigma_xx ************ -C 20 Eigenvector sigma_xx -0.7893 -0.5417 -0.2891 -C 20 Eigenvalue sigma_yy ************ -C 20 Eigenvector sigma_yy 0.6140 -0.6992 -0.3662 -C 20 Eigenvalue sigma_zz ************ -C 20 Eigenvector sigma_zz -0.0037 -0.4665 0.8845 - -C 20 Anisotropy: ************ - -============ -Atom: C 21 -============ -C 21 Coordinates -0.162 1.195 -1.352 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 21 Eigenvalue sigma_xx ************ -C 21 Eigenvector sigma_xx 0.8410 0.5353 0.0782 -C 21 Eigenvalue sigma_yy ************ -C 21 Eigenvector sigma_yy -0.5202 0.7604 0.3888 -C 21 Eigenvalue sigma_zz ************ -C 21 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 21 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 21 Eigenvalue sigma_xx ************ -C 21 Eigenvector sigma_xx -0.8613 -0.2328 0.4517 -C 21 Eigenvalue sigma_yy ************ -C 21 Eigenvector sigma_yy 0.0694 -0.9344 -0.3493 -C 21 Eigenvalue sigma_zz ************ -C 21 Eigenvector sigma_zz 0.5034 -0.2695 0.8210 - -C 21 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.2070 -0.2344 0.1482 - 0.4462 -0.0312 0.3208 - 0.6269 0.4801 -0.0612 - -C 21 Isotropic: -0.0998 10^19kg m^-2 s^-2 A^-2 - -C 21 Eigenvalue sigma_xx -0.2236 -C 21 Eigenvector sigma_xx 0.6735 -0.7199 0.1678 -C 21 Eigenvalue sigma_yy 0.5270 -C 21 Eigenvector sigma_yy 0.4450 0.5762 0.6855 -C 21 Eigenvalue sigma_zz -0.6028 -C 21 Eigenvector sigma_zz -0.5901 -0.3871 0.7085 - -C 21 Anisotropy: -0.7545 - - J-coupling Diamagnetic - - 0.0480 0.0836 -0.0997 - 0.0877 0.1392 -0.0982 - -0.0932 -0.0877 0.0965 - -C 21 Isotropic: 0.0946 10^19kg m^-2 s^-2 A^-2 - -C 21 Eigenvalue sigma_xx -0.0284 -C 21 Eigenvector sigma_xx 0.8260 -0.1163 0.5515 -C 21 Eigenvalue sigma_yy 0.0295 -C 21 Eigenvector sigma_yy -0.2971 0.7417 0.6014 -C 21 Eigenvalue sigma_zz 0.2826 -C 21 Eigenvector sigma_zz -0.4789 -0.6606 0.5781 - -C 21 Anisotropy: 0.2821 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 21 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 21 Eigenvalue sigma_xx ************ -C 21 Eigenvector sigma_xx 0.0447 -0.2605 0.9645 -C 21 Eigenvalue sigma_yy ************ -C 21 Eigenvector sigma_yy 0.0457 0.9649 0.2585 -C 21 Eigenvalue sigma_zz ************ -C 21 Eigenvector sigma_zz -0.9980 0.0325 0.0550 - -C 21 Anisotropy: ************ - -============ -Atom: C 22 -============ -C 22 Coordinates 1.168 -1.234 -0.652 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 22 Eigenvalue sigma_xx ************ -C 22 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 22 Eigenvalue sigma_yy ************ -C 22 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 22 Eigenvalue sigma_zz ************ -C 22 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 22 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 22 Eigenvalue sigma_xx ************ -C 22 Eigenvector sigma_xx 0.5253 0.8414 0.1272 -C 22 Eigenvalue sigma_yy ************ -C 22 Eigenvector sigma_yy 0.1042 -0.2120 0.9717 -C 22 Eigenvalue sigma_zz ************ -C 22 Eigenvector sigma_zz -0.8445 0.4972 0.1990 - -C 22 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.3698 -0.1792 0.3379 - 0.0962 -0.2818 0.1308 - 0.1116 0.0650 -0.2109 - -C 22 Isotropic: -0.2875 10^19kg m^-2 s^-2 A^-2 - -C 22 Eigenvalue sigma_xx -0.0382 -C 22 Eigenvector sigma_xx 0.5241 0.2392 0.8174 -C 22 Eigenvalue sigma_yy -0.2654 -C 22 Eigenvector sigma_yy -0.3963 0.9180 -0.0146 -C 22 Eigenvalue sigma_zz -0.5589 -C 22 Eigenvector sigma_zz -0.7539 -0.3163 0.5759 - -C 22 Anisotropy: -0.4071 - - J-coupling Diamagnetic - - 0.2213 -0.0060 -0.0986 - -0.0278 0.0142 0.0209 - -0.1079 0.0130 0.0566 - -C 22 Isotropic: 0.0973 10^19kg m^-2 s^-2 A^-2 - -C 22 Eigenvalue sigma_xx 0.0012 -C 22 Eigenvector sigma_xx -0.3084 0.5818 -0.7526 -C 22 Eigenvalue sigma_yy 0.0179 -C 22 Eigenvector sigma_yy 0.3182 0.8087 0.4948 -C 22 Eigenvalue sigma_zz 0.2729 -C 22 Eigenvector sigma_zz -0.8965 0.0869 0.4345 - -C 22 Anisotropy: 0.2634 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 22 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 22 Eigenvalue sigma_xx ************ -C 22 Eigenvector sigma_xx 0.7747 0.6150 0.1470 -C 22 Eigenvalue sigma_yy ************ -C 22 Eigenvector sigma_yy -0.1316 0.3841 -0.9139 -C 22 Eigenvalue sigma_zz ************ -C 22 Eigenvector sigma_zz -0.6185 0.6886 0.3784 - -C 22 Anisotropy: ************ - -============ -Atom: C 23 -============ -C 23 Coordinates 0.990 0.874 1.248 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 23 Eigenvalue sigma_xx ************ -C 23 Eigenvector sigma_xx 0.8389 0.5385 0.0796 -C 23 Eigenvalue sigma_yy ************ -C 23 Eigenvector sigma_yy -0.5236 0.7581 0.3887 -C 23 Eigenvalue sigma_zz ************ -C 23 Eigenvector sigma_zz 0.1490 -0.3678 0.9179 - -C 23 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 23 Eigenvalue sigma_xx ************ -C 23 Eigenvector sigma_xx 0.8807 0.3976 -0.2576 -C 23 Eigenvalue sigma_yy ************ -C 23 Eigenvector sigma_yy 0.2916 -0.8835 -0.3666 -C 23 Eigenvalue sigma_zz ************ -C 23 Eigenvector sigma_zz -0.3733 0.2477 -0.8940 - -C 23 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.3978 -0.2065 0.2002 - -0.1981 -0.4260 0.1379 - -0.1231 -0.0487 -0.1350 - -C 23 Isotropic: -0.3196 10^19kg m^-2 s^-2 A^-2 - -C 23 Eigenvalue sigma_xx -0.1278 -C 23 Eigenvector sigma_xx 0.0622 0.1061 0.9924 -C 23 Eigenvalue sigma_yy -0.2092 -C 23 Eigenvector sigma_yy -0.7337 0.6789 -0.0267 -C 23 Eigenvalue sigma_zz -0.6218 -C 23 Eigenvector sigma_zz -0.6766 -0.7265 0.1201 - -C 23 Anisotropy: -0.4534 - - J-coupling Diamagnetic - - 0.1953 0.1185 0.0225 - 0.1072 0.0997 0.0023 - 0.0459 0.0174 -0.0073 - -C 23 Isotropic: 0.0959 10^19kg m^-2 s^-2 A^-2 - -C 23 Eigenvalue sigma_xx -0.0143 -C 23 Eigenvector sigma_xx -0.2392 0.1538 0.9587 -C 23 Eigenvalue sigma_yy 0.0278 -C 23 Eigenvector sigma_yy 0.5031 -0.8249 0.2579 -C 23 Eigenvalue sigma_zz 0.2741 -C 23 Eigenvector sigma_zz 0.8305 0.5440 0.1199 - -C 23 Anisotropy: 0.2674 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 23 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 23 Eigenvalue sigma_xx ************ -C 23 Eigenvector sigma_xx 0.2098 -0.9301 -0.3016 -C 23 Eigenvalue sigma_yy ************ -C 23 Eigenvector sigma_yy -0.1534 -0.3360 0.9293 -C 23 Eigenvalue sigma_zz ************ -C 23 Eigenvector sigma_zz 0.9656 0.1487 0.2132 - -C 23 Anisotropy: ************ - -============ -Atom: C 24 -============ -C 24 Coordinates 0.335 1.623 2.200 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 24 Eigenvalue sigma_xx ************ -C 24 Eigenvector sigma_xx 0.8409 0.5354 0.0783 -C 24 Eigenvalue sigma_yy ************ -C 24 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -C 24 Eigenvalue sigma_zz ************ -C 24 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 24 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 24 Eigenvalue sigma_xx ************ -C 24 Eigenvector sigma_xx 0.3178 -0.2867 0.9038 -C 24 Eigenvalue sigma_yy ************ -C 24 Eigenvector sigma_yy -0.9307 -0.2764 0.2396 -C 24 Eigenvalue sigma_zz ************ -C 24 Eigenvector sigma_zz 0.1811 -0.9173 -0.3547 - -C 24 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1266 -0.0658 0.2334 - -0.4629 0.1294 0.1727 - -0.2246 -0.3551 -0.1222 - -C 24 Isotropic: -0.0398 10^19kg m^-2 s^-2 A^-2 - -C 24 Eigenvalue sigma_xx -0.1254 -C 24 Eigenvector sigma_xx -0.3111 0.0174 0.9502 -C 24 Eigenvalue sigma_yy -0.3040 -C 24 Eigenvector sigma_yy 0.8015 0.5420 0.2525 -C 24 Eigenvalue sigma_zz 0.3099 -C 24 Eigenvector sigma_zz -0.5106 0.8402 -0.1826 - -C 24 Anisotropy: 0.5246 - - J-coupling Diamagnetic - - 0.0579 0.0751 0.0442 - 0.1045 0.1568 0.0484 - 0.0838 0.0731 0.0327 - -C 24 Isotropic: 0.0825 10^19kg m^-2 s^-2 A^-2 - -C 24 Eigenvalue sigma_xx -0.0211 -C 24 Eigenvector sigma_xx 0.6993 -0.1119 -0.7060 -C 24 Eigenvalue sigma_yy 0.0242 -C 24 Eigenvector sigma_yy 0.5072 -0.6183 0.6004 -C 24 Eigenvalue sigma_zz 0.2443 -C 24 Eigenvector sigma_zz 0.5037 0.7780 0.3756 - -C 24 Anisotropy: 0.2428 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 24 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 24 Eigenvalue sigma_xx ************ -C 24 Eigenvector sigma_xx 0.0430 0.7251 0.6873 -C 24 Eigenvalue sigma_yy ************ -C 24 Eigenvector sigma_yy -0.1651 0.6836 -0.7109 -C 24 Eigenvalue sigma_zz ************ -C 24 Eigenvector sigma_zz 0.9853 0.0829 -0.1491 - -C 24 Anisotropy: ************ - -============ -Atom: C 25 -============ -C 25 Coordinates 2.355 0.824 1.291 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 25 Eigenvalue sigma_xx ************ -C 25 Eigenvector sigma_xx 0.8411 0.5352 0.0781 -C 25 Eigenvalue sigma_yy ************ -C 25 Eigenvector sigma_yy -0.5200 0.7605 0.3888 -C 25 Eigenvalue sigma_zz ************ -C 25 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 25 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 25 Eigenvalue sigma_xx ************ -C 25 Eigenvector sigma_xx -0.3868 -0.5470 0.7424 -C 25 Eigenvalue sigma_yy ************ -C 25 Eigenvector sigma_yy 0.7605 0.2662 0.5923 -C 25 Eigenvalue sigma_zz ************ -C 25 Eigenvector sigma_zz -0.5216 0.7937 0.3130 - -C 25 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1236 -0.3303 -0.1476 - -0.0960 -0.0683 0.0021 - -0.0706 -0.0400 -0.0519 - -C 25 Isotropic: -0.0813 10^19kg m^-2 s^-2 A^-2 - -C 25 Eigenvalue sigma_xx -0.0400 -C 25 Eigenvector sigma_xx 0.0196 0.4494 -0.8931 -C 25 Eigenvalue sigma_yy 0.1386 -C 25 Eigenvector sigma_yy 0.6743 -0.6655 -0.3200 -C 25 Eigenvalue sigma_zz -0.3424 -C 25 Eigenvector sigma_zz 0.7382 0.5960 0.3160 - -C 25 Anisotropy: -0.3917 - - J-coupling Diamagnetic - - 0.1205 0.0661 0.0123 - 0.0360 -0.0082 -0.0029 - 0.0224 0.0037 -0.0529 - -C 25 Isotropic: 0.0198 10^19kg m^-2 s^-2 A^-2 - -C 25 Eigenvalue sigma_xx -0.0251 -C 25 Eigenvector sigma_xx 0.3068 -0.9352 0.1769 -C 25 Eigenvalue sigma_yy -0.0553 -C 25 Eigenvector sigma_yy -0.1374 0.1404 0.9805 -C 25 Eigenvalue sigma_zz 0.1397 -C 25 Eigenvector sigma_zz -0.9418 -0.3252 -0.0855 - -C 25 Anisotropy: 0.1799 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 25 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 25 Eigenvalue sigma_xx ************ -C 25 Eigenvector sigma_xx -0.6137 0.6941 0.3762 -C 25 Eigenvalue sigma_yy ************ -C 25 Eigenvector sigma_yy 0.7894 0.5300 0.3098 -C 25 Eigenvalue sigma_zz ************ -C 25 Eigenvector sigma_zz -0.0157 -0.4871 0.8732 - -C 25 Anisotropy: ************ - -============ -Atom: C 26 -============ -C 26 Coordinates 3.073 1.511 2.228 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 26 Eigenvalue sigma_xx ************ -C 26 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -C 26 Eigenvalue sigma_yy ************ -C 26 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 26 Eigenvalue sigma_zz ************ -C 26 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 26 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 26 Eigenvalue sigma_xx ************ -C 26 Eigenvector sigma_xx -0.8375 -0.2911 -0.4624 -C 26 Eigenvalue sigma_yy ************ -C 26 Eigenvector sigma_yy -0.4591 -0.0841 0.8844 -C 26 Eigenvalue sigma_zz ************ -C 26 Eigenvector sigma_zz 0.2964 -0.9530 0.0632 - -C 26 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0622 -0.1104 -0.0205 - -0.1182 0.0058 0.0480 - -0.0212 -0.0256 0.0288 - -C 26 Isotropic: -0.0092 10^19kg m^-2 s^-2 A^-2 - -C 26 Eigenvalue sigma_xx 0.0227 -C 26 Eigenvector sigma_xx 0.1338 -0.2728 0.9527 -C 26 Eigenvalue sigma_yy 0.0978 -C 26 Eigenvector sigma_yy -0.5802 0.7578 0.2985 -C 26 Eigenvalue sigma_zz -0.1480 -C 26 Eigenvector sigma_zz -0.8034 -0.5927 -0.0570 - -C 26 Anisotropy: -0.2083 - - J-coupling Diamagnetic - - 0.0529 0.0457 0.0267 - 0.0316 -0.0249 0.0041 - 0.0427 0.0135 -0.0604 - -C 26 Isotropic: -0.0108 10^19kg m^-2 s^-2 A^-2 - -C 26 Eigenvalue sigma_xx -0.0400 -C 26 Eigenvector sigma_xx 0.3285 -0.9313 0.1576 -C 26 Eigenvalue sigma_yy -0.0703 -C 26 Eigenvector sigma_yy 0.2880 -0.0602 -0.9558 -C 26 Eigenvalue sigma_zz 0.0780 -C 26 Eigenvector sigma_zz 0.8995 0.3593 0.2484 - -C 26 Anisotropy: 0.1331 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 26 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 26 Eigenvalue sigma_xx ************ -C 26 Eigenvector sigma_xx 0.8283 0.5305 0.1802 -C 26 Eigenvalue sigma_yy ************ -C 26 Eigenvector sigma_yy -0.5558 0.7375 0.3836 -C 26 Eigenvalue sigma_zz ************ -C 26 Eigenvector sigma_zz 0.0706 -0.4179 0.9058 - -C 26 Anisotropy: ************ - -============ -Atom: C 27 -============ -C 27 Coordinates 2.424 2.261 3.173 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 27 Eigenvalue sigma_xx ************ -C 27 Eigenvector sigma_xx 0.8417 0.5344 0.0778 -C 27 Eigenvalue sigma_yy ************ -C 27 Eigenvector sigma_yy -0.5192 0.7611 0.3888 -C 27 Eigenvalue sigma_zz ************ -C 27 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 27 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 27 Eigenvalue sigma_xx ************ -C 27 Eigenvector sigma_xx 0.8636 0.2996 0.4055 -C 27 Eigenvalue sigma_yy ************ -C 27 Eigenvector sigma_yy -0.4893 0.6923 0.5304 -C 27 Eigenvalue sigma_zz ************ -C 27 Eigenvector sigma_zz -0.1219 -0.6565 0.7444 - -C 27 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0118 -0.1210 -0.0815 - -0.0299 -0.1223 -0.1106 - -0.0625 -0.0234 0.0542 - -C 27 Isotropic: -0.0266 10^19kg m^-2 s^-2 A^-2 - -C 27 Eigenvalue sigma_xx 0.0136 -C 27 Eigenvector sigma_xx 0.7363 -0.5803 0.3480 -C 27 Eigenvalue sigma_yy 0.1019 -C 27 Eigenvector sigma_yy 0.4862 0.0960 -0.8685 -C 27 Eigenvalue sigma_zz -0.1955 -C 27 Eigenvector sigma_zz 0.4706 0.8087 0.3529 - -C 27 Anisotropy: -0.2532 - - J-coupling Diamagnetic - - 0.0093 0.0399 0.0371 - 0.0386 -0.0046 0.0149 - 0.0571 0.0272 -0.0431 - -C 27 Isotropic: -0.0128 10^19kg m^-2 s^-2 A^-2 - -C 27 Eigenvalue sigma_xx -0.0329 -C 27 Eigenvector sigma_xx 0.4433 -0.8426 0.3058 -C 27 Eigenvalue sigma_yy 0.0654 -C 27 Eigenvector sigma_yy -0.7304 -0.5373 -0.4217 -C 27 Eigenvalue sigma_zz -0.0709 -C 27 Eigenvector sigma_zz 0.5196 -0.0364 -0.8536 - -C 27 Anisotropy: -0.0871 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 27 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 27 Eigenvalue sigma_xx ************ -C 27 Eigenvector sigma_xx -0.8814 -0.3232 -0.3445 -C 27 Eigenvalue sigma_yy ************ -C 27 Eigenvector sigma_yy 0.4591 -0.7579 -0.4635 -C 27 Eigenvalue sigma_zz ************ -C 27 Eigenvector sigma_zz 0.1113 0.5666 -0.8164 - -C 27 Anisotropy: ************ - -============ -Atom: C 28 -============ -C 28 Coordinates 1.068 2.314 3.155 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 28 Eigenvalue sigma_xx ************ -C 28 Eigenvector sigma_xx 0.8421 0.5337 0.0775 -C 28 Eigenvalue sigma_yy ************ -C 28 Eigenvector sigma_yy -0.5185 0.7616 0.3888 -C 28 Eigenvalue sigma_zz ************ -C 28 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 28 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 28 Eigenvalue sigma_xx ************ -C 28 Eigenvector sigma_xx -0.4390 -0.4210 0.7937 -C 28 Eigenvalue sigma_yy ************ -C 28 Eigenvector sigma_yy -0.8762 0.0051 -0.4819 -C 28 Eigenvalue sigma_zz ************ -C 28 Eigenvector sigma_zz 0.1988 -0.9070 -0.3711 - -C 28 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0024 -0.1090 -0.0447 - 0.0797 -0.1914 -0.1134 - -0.1141 -0.0824 0.0159 - -C 28 Isotropic: -0.0593 10^19kg m^-2 s^-2 A^-2 - -C 28 Eigenvalue sigma_xx -0.0413 -C 28 Eigenvector sigma_xx 0.8012 -0.3798 0.4625 -C 28 Eigenvalue sigma_yy 0.1021 -C 28 Eigenvector sigma_yy -0.5671 -0.2350 0.7894 -C 28 Eigenvalue sigma_zz -0.2387 -C 28 Eigenvector sigma_zz 0.1911 0.8947 0.4036 - -C 28 Anisotropy: -0.2691 - - J-coupling Diamagnetic - - -0.0058 0.0384 0.0366 - 0.0549 0.0535 0.0328 - 0.0663 0.0505 -0.0094 - -C 28 Isotropic: 0.0127 10^19kg m^-2 s^-2 A^-2 - -C 28 Eigenvalue sigma_xx -0.0140 -C 28 Eigenvector sigma_xx 0.5020 -0.6787 0.5361 -C 28 Eigenvalue sigma_yy -0.0592 -C 28 Eigenvector sigma_yy -0.7084 0.0330 0.7050 -C 28 Eigenvalue sigma_zz 0.1114 -C 28 Eigenvector sigma_zz 0.4962 0.7337 0.4642 - -C 28 Anisotropy: 0.1479 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 28 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 28 Eigenvalue sigma_xx ************ -C 28 Eigenvector sigma_xx 0.0059 -0.2305 0.9731 -C 28 Eigenvalue sigma_yy ************ -C 28 Eigenvector sigma_yy -0.1035 0.9677 0.2299 -C 28 Eigenvalue sigma_zz ************ -C 28 Eigenvector sigma_zz -0.9946 -0.1020 -0.0182 - -C 28 Anisotropy: ************ - -============ -Atom: C 29 -============ -C 29 Coordinates 1.327 -2.412 0.060 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 29 Eigenvalue sigma_xx ************ -C 29 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -C 29 Eigenvalue sigma_yy ************ -C 29 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -C 29 Eigenvalue sigma_zz ************ -C 29 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 29 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 29 Eigenvalue sigma_xx ************ -C 29 Eigenvector sigma_xx 0.8394 0.5420 0.0411 -C 29 Eigenvalue sigma_yy ************ -C 29 Eigenvector sigma_yy -0.5251 0.7891 0.3188 -C 29 Eigenvalue sigma_zz ************ -C 29 Eigenvector sigma_zz 0.1403 -0.2891 0.9469 - -C 29 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0483 -0.3001 0.4610 - 0.2569 0.0605 -0.1227 - 0.0888 0.3589 0.0969 - -C 29 Isotropic: 0.0364 10^19kg m^-2 s^-2 A^-2 - -C 29 Eigenvalue sigma_xx 0.0594 -C 29 Eigenvector sigma_xx 0.3845 -0.9198 0.0785 -C 29 Eigenvalue sigma_yy -0.2839 -C 29 Eigenvector sigma_yy -0.7435 -0.2582 0.6169 -C 29 Eigenvalue sigma_zz 0.3336 -C 29 Eigenvector sigma_zz -0.5471 -0.2956 -0.7831 - -C 29 Anisotropy: 0.4458 - - J-coupling Diamagnetic - - 0.1776 -0.0671 -0.0347 - -0.1119 0.0685 0.0361 - -0.0097 0.0171 0.0060 - -C 29 Isotropic: 0.0840 10^19kg m^-2 s^-2 A^-2 - -C 29 Eigenvalue sigma_xx -0.0050 -C 29 Eigenvector sigma_xx -0.1207 -0.4641 0.8775 -C 29 Eigenvalue sigma_yy 0.0246 -C 29 Eigenvector sigma_yy 0.4976 0.7367 0.4580 -C 29 Eigenvalue sigma_zz 0.2325 -C 29 Eigenvector sigma_zz -0.8590 0.4919 0.1420 - -C 29 Anisotropy: 0.2227 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 29 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 29 Eigenvalue sigma_xx ************ -C 29 Eigenvector sigma_xx 0.1072 -0.4360 0.8936 -C 29 Eigenvalue sigma_yy ************ -C 29 Eigenvector sigma_yy 0.8540 0.5006 0.1418 -C 29 Eigenvalue sigma_zz ************ -C 29 Eigenvector sigma_zz -0.5092 0.7479 0.4260 - -C 29 Anisotropy: ************ - -============ -Atom: C 30 -============ -C 30 Coordinates 1.935 -1.040 -1.782 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 30 Eigenvalue sigma_xx ************ -C 30 Eigenvector sigma_xx 0.8411 0.5353 0.0782 -C 30 Eigenvalue sigma_yy ************ -C 30 Eigenvector sigma_yy -0.5201 0.7605 0.3888 -C 30 Eigenvalue sigma_zz ************ -C 30 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 30 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 30 Eigenvalue sigma_xx ************ -C 30 Eigenvector sigma_xx -0.3594 -0.6453 0.6741 -C 30 Eigenvalue sigma_yy ************ -C 30 Eigenvector sigma_yy -0.6724 -0.3219 -0.6666 -C 30 Eigenvalue sigma_zz ************ -C 30 Eigenvector sigma_zz -0.6471 0.6928 0.3182 - -C 30 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1507 0.0360 0.1509 - 0.0500 -0.0024 -0.0431 - 0.2612 -0.1905 0.0232 - -C 30 Isotropic: -0.0433 10^19kg m^-2 s^-2 A^-2 - -C 30 Eigenvalue sigma_xx -0.0009 -C 30 Eigenvector sigma_xx 0.4722 0.8664 0.1624 -C 30 Eigenvalue sigma_yy 0.1913 -C 30 Eigenvector sigma_yy -0.4386 0.3908 -0.8093 -C 30 Eigenvalue sigma_zz -0.3203 -C 30 Eigenvector sigma_zz -0.7646 0.3109 0.5645 - -C 30 Anisotropy: -0.4155 - - J-coupling Diamagnetic - - 0.0765 0.0064 -0.0755 - 0.0057 -0.0326 0.0016 - -0.1004 0.0025 0.0221 - -C 30 Isotropic: 0.0220 10^19kg m^-2 s^-2 A^-2 - -C 30 Eigenvalue sigma_xx -0.0305 -C 30 Eigenvector sigma_xx 0.2174 0.9193 0.3280 -C 30 Eigenvalue sigma_yy -0.0450 -C 30 Eigenvector sigma_yy 0.5519 -0.3929 0.7356 -C 30 Eigenvalue sigma_zz 0.1415 -C 30 Eigenvector sigma_zz -0.8051 -0.0211 0.5927 - -C 30 Anisotropy: 0.1792 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 30 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 30 Eigenvalue sigma_xx ************ -C 30 Eigenvector sigma_xx 0.8727 0.4833 0.0698 -C 30 Eigenvalue sigma_yy ************ -C 30 Eigenvector sigma_yy -0.4683 0.7878 0.4001 -C 30 Eigenvalue sigma_zz ************ -C 30 Eigenvector sigma_zz 0.1384 -0.3818 0.9138 - -C 30 Anisotropy: ************ - -============ -Atom: C 31 -============ -C 31 Coordinates 2.860 -1.981 -2.180 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 31 Eigenvalue sigma_xx ************ -C 31 Eigenvector sigma_xx 0.8405 0.5361 0.0786 -C 31 Eigenvalue sigma_yy ************ -C 31 Eigenvector sigma_yy -0.5210 0.7599 0.3888 -C 31 Eigenvalue sigma_zz ************ -C 31 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 31 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 31 Eigenvalue sigma_xx ************ -C 31 Eigenvector sigma_xx -0.1798 0.2551 0.9500 -C 31 Eigenvalue sigma_yy ************ -C 31 Eigenvector sigma_yy 0.9589 -0.1701 0.2272 -C 31 Eigenvalue sigma_zz ************ -C 31 Eigenvector sigma_zz 0.2195 0.9518 -0.2140 - -C 31 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0693 -0.0171 0.1306 - 0.0407 0.0583 -0.0590 - 0.0721 -0.0563 0.0571 - -C 31 Isotropic: 0.0154 10^19kg m^-2 s^-2 A^-2 - -C 31 Eigenvalue sigma_xx 0.0400 -C 31 Eigenvector sigma_xx 0.4171 0.8379 0.3521 -C 31 Eigenvalue sigma_yy -0.1335 -C 31 Eigenvector sigma_yy 0.8375 -0.2039 -0.5069 -C 31 Eigenvalue sigma_zz 0.1397 -C 31 Eigenvector sigma_zz -0.3529 0.5063 -0.7868 - -C 31 Anisotropy: 0.1864 - - J-coupling Diamagnetic - - 0.0384 -0.0101 -0.0538 - -0.0173 -0.0410 0.0130 - -0.0656 0.0118 -0.0148 - -C 31 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 - -C 31 Eigenvalue sigma_xx -0.0429 -C 31 Eigenvector sigma_xx 0.2654 0.9536 0.1423 -C 31 Eigenvalue sigma_yy -0.0544 -C 31 Eigenvector sigma_yy 0.4949 -0.2614 0.8287 -C 31 Eigenvalue sigma_zz 0.0799 -C 31 Eigenvector sigma_zz -0.8274 0.1495 0.5413 - -C 31 Anisotropy: 0.1285 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 31 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 31 Eigenvalue sigma_xx ************ -C 31 Eigenvector sigma_xx 0.4495 0.6677 0.5934 -C 31 Eigenvalue sigma_yy ************ -C 31 Eigenvector sigma_yy -0.8894 0.3960 0.2282 -C 31 Eigenvalue sigma_zz ************ -C 31 Eigenvector sigma_zz -0.0826 -0.6304 0.7719 - -C 31 Anisotropy: ************ - -============ -Atom: C 32 -============ -C 32 Coordinates 3.017 -3.136 -1.427 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 32 Eigenvalue sigma_xx ************ -C 32 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 32 Eigenvalue sigma_yy ************ -C 32 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 32 Eigenvalue sigma_zz ************ -C 32 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 32 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 32 Eigenvalue sigma_xx ************ -C 32 Eigenvector sigma_xx -0.7916 -0.5892 0.1620 -C 32 Eigenvalue sigma_yy ************ -C 32 Eigenvector sigma_yy 0.5493 -0.8022 -0.2340 -C 32 Eigenvalue sigma_zz ************ -C 32 Eigenvector sigma_zz 0.2678 -0.0963 0.9586 - -C 32 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0977 0.1295 0.0498 - 0.0668 -0.0444 -0.0173 - 0.0524 -0.0415 0.0314 - -C 32 Isotropic: -0.0369 10^19kg m^-2 s^-2 A^-2 - -C 32 Eigenvalue sigma_xx 0.0278 -C 32 Eigenvector sigma_xx 0.4850 0.8018 -0.3491 -C 32 Eigenvalue sigma_yy 0.0499 -C 32 Eigenvector sigma_yy 0.4088 0.1451 0.9010 -C 32 Eigenvalue sigma_zz -0.1883 -C 32 Eigenvector sigma_zz 0.7731 -0.5797 -0.2574 - -C 32 Anisotropy: -0.2272 - - J-coupling Diamagnetic - - 0.0374 -0.0259 -0.0386 - -0.0412 -0.0202 0.0210 - -0.0400 0.0168 -0.0406 - -C 32 Isotropic: -0.0078 10^19kg m^-2 s^-2 A^-2 - -C 32 Eigenvalue sigma_xx -0.0356 -C 32 Eigenvector sigma_xx 0.4301 0.9023 0.0282 -C 32 Eigenvalue sigma_yy -0.0578 -C 32 Eigenvector sigma_yy -0.3198 0.1814 -0.9300 -C 32 Eigenvalue sigma_zz 0.0699 -C 32 Eigenvector sigma_zz -0.8442 0.3910 0.3666 - -C 32 Anisotropy: 0.1166 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 32 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 32 Eigenvalue sigma_xx ************ -C 32 Eigenvector sigma_xx 0.8237 0.5659 0.0359 -C 32 Eigenvalue sigma_yy ************ -C 32 Eigenvector sigma_yy -0.5366 0.7574 0.3720 -C 32 Eigenvalue sigma_zz ************ -C 32 Eigenvector sigma_zz 0.1833 -0.3257 0.9275 - -C 32 Anisotropy: ************ - -============ -Atom: C 33 -============ -C 33 Coordinates 2.250 -3.363 -0.329 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 33 Eigenvalue sigma_xx ************ -C 33 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 33 Eigenvalue sigma_yy ************ -C 33 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 33 Eigenvalue sigma_zz ************ -C 33 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 33 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 33 Eigenvalue sigma_xx ************ -C 33 Eigenvector sigma_xx 0.8680 0.4924 -0.0638 -C 33 Eigenvalue sigma_yy ************ -C 33 Eigenvector sigma_yy -0.3721 0.5599 -0.7403 -C 33 Eigenvalue sigma_zz ************ -C 33 Eigenvector sigma_zz -0.3288 0.6663 0.6693 - -C 33 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0625 0.1492 -0.0119 - 0.1007 -0.0532 -0.0346 - 0.0706 0.0309 -0.0264 - -C 33 Isotropic: -0.0474 10^19kg m^-2 s^-2 A^-2 - -C 33 Eigenvalue sigma_xx -0.0270 -C 33 Eigenvector sigma_xx -0.0354 -0.2383 0.9706 -C 33 Eigenvalue sigma_yy 0.0710 -C 33 Eigenvector sigma_yy -0.6928 -0.6940 -0.1956 -C 33 Eigenvalue sigma_zz -0.1861 -C 33 Eigenvector sigma_zz 0.7202 -0.6794 -0.1405 - -C 33 Anisotropy: -0.2081 - - J-coupling Diamagnetic - - 0.0623 -0.0437 -0.0259 - -0.0754 0.0257 0.0246 - -0.0133 0.0123 -0.0413 - -C 33 Isotropic: 0.0156 10^19kg m^-2 s^-2 A^-2 - -C 33 Eigenvalue sigma_xx -0.0180 -C 33 Eigenvector sigma_xx 0.6093 0.7856 0.1081 -C 33 Eigenvalue sigma_yy -0.0463 -C 33 Eigenvector sigma_yy -0.0723 0.1907 -0.9790 -C 33 Eigenvalue sigma_zz 0.1110 -C 33 Eigenvector sigma_zz -0.7897 0.5886 0.1730 - -C 33 Anisotropy: 0.1431 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 33 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 33 Eigenvalue sigma_xx ************ -C 33 Eigenvector sigma_xx 0.8709 0.4879 -0.0589 -C 33 Eigenvalue sigma_yy ************ -C 33 Eigenvector sigma_yy -0.4172 0.6707 -0.6132 -C 33 Eigenvalue sigma_zz ************ -C 33 Eigenvector sigma_zz -0.2597 0.5586 0.7877 - -C 33 Anisotropy: ************ - -============ -Atom: C 34 -============ -C 34 Coordinates -1.107 0.941 -2.312 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 34 Eigenvalue sigma_xx ************ -C 34 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 34 Eigenvalue sigma_yy ************ -C 34 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 34 Eigenvalue sigma_zz ************ -C 34 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 34 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 34 Eigenvalue sigma_xx ************ -C 34 Eigenvector sigma_xx 0.3146 0.9182 0.2407 -C 34 Eigenvalue sigma_yy ************ -C 34 Eigenvector sigma_yy -0.0754 -0.2286 0.9706 -C 34 Eigenvalue sigma_zz ************ -C 34 Eigenvector sigma_zz -0.9462 0.3235 0.0026 - -C 34 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1763 -0.1128 -0.0571 - -0.1444 0.2134 0.1015 - 0.0639 0.5939 -0.2343 - -C 34 Isotropic: 0.0518 10^19kg m^-2 s^-2 A^-2 - -C 34 Eigenvalue sigma_xx 0.1371 -C 34 Eigenvector sigma_xx 0.9174 0.2864 0.2765 -C 34 Eigenvalue sigma_yy -0.4310 -C 34 Eigenvector sigma_yy -0.1084 -0.4887 0.8657 -C 34 Eigenvalue sigma_zz 0.4492 -C 34 Eigenvector sigma_zz 0.3830 -0.8241 -0.4173 - -C 34 Anisotropy: 0.5962 - - J-coupling Diamagnetic - - -0.0311 0.0112 -0.0300 - 0.0158 0.0789 -0.0803 - -0.0493 -0.1094 0.1836 - -C 34 Isotropic: 0.0771 10^19kg m^-2 s^-2 A^-2 - -C 34 Eigenvalue sigma_xx 0.0240 -C 34 Eigenvector sigma_xx -0.1341 0.8661 0.4816 -C 34 Eigenvalue sigma_yy -0.0384 -C 34 Eigenvector sigma_yy 0.9801 0.0440 0.1937 -C 34 Eigenvalue sigma_zz 0.2457 -C 34 Eigenvector sigma_zz -0.1466 -0.4979 0.8547 - -C 34 Anisotropy: 0.2528 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 34 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 34 Eigenvalue sigma_xx ************ -C 34 Eigenvector sigma_xx -0.1416 0.1965 -0.9702 -C 34 Eigenvalue sigma_yy ************ -C 34 Eigenvector sigma_yy 0.3772 0.9169 0.1307 -C 34 Eigenvalue sigma_zz ************ -C 34 Eigenvector sigma_zz -0.9152 0.3475 0.2039 - -C 34 Anisotropy: ************ - -============ -Atom: C 35 -============ -C 35 Coordinates 0.636 2.307 -1.489 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 35 Eigenvalue sigma_xx ************ -C 35 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -C 35 Eigenvalue sigma_yy ************ -C 35 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -C 35 Eigenvalue sigma_zz ************ -C 35 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 35 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 35 Eigenvalue sigma_xx ************ -C 35 Eigenvector sigma_xx 0.9483 0.3030 0.0943 -C 35 Eigenvalue sigma_yy ************ -C 35 Eigenvector sigma_yy 0.3147 -0.8597 -0.4023 -C 35 Eigenvalue sigma_zz ************ -C 35 Eigenvector sigma_zz -0.0408 0.4112 -0.9106 - -C 35 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1380 -0.0955 0.3184 - 0.0572 -0.1085 0.3298 - 0.0850 0.1701 0.0304 - -C 35 Isotropic: 0.0199 10^19kg m^-2 s^-2 A^-2 - -C 35 Eigenvalue sigma_xx 0.0560 -C 35 Eigenvector sigma_xx -0.7120 0.6103 0.3472 -C 35 Eigenvalue sigma_yy -0.3414 -C 35 Eigenvector sigma_yy 0.2971 0.7099 -0.6385 -C 35 Eigenvalue sigma_zz 0.3451 -C 35 Eigenvector sigma_zz -0.6362 -0.3515 -0.6868 - -C 35 Anisotropy: 0.4878 - - J-coupling Diamagnetic - - -0.0013 0.0605 -0.0617 - 0.0667 0.0784 -0.0597 - -0.0440 -0.0349 -0.0183 - -C 35 Isotropic: 0.0196 10^19kg m^-2 s^-2 A^-2 - -C 35 Eigenvalue sigma_xx -0.0196 -C 35 Eigenvector sigma_xx 0.5436 -0.6237 -0.5617 -C 35 Eigenvalue sigma_yy -0.0637 -C 35 Eigenvector sigma_yy 0.6817 -0.0624 0.7290 -C 35 Eigenvalue sigma_zz 0.1421 -C 35 Eigenvector sigma_zz 0.4897 0.7792 -0.3912 - -C 35 Anisotropy: 0.1838 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 35 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 35 Eigenvalue sigma_xx ************ -C 35 Eigenvector sigma_xx -0.2458 0.8775 0.4117 -C 35 Eigenvalue sigma_yy ************ -C 35 Eigenvector sigma_yy 0.4185 -0.2870 0.8617 -C 35 Eigenvalue sigma_zz ************ -C 35 Eigenvector sigma_zz -0.8743 -0.3841 0.2967 - -C 35 Anisotropy: ************ - -============ -Atom: C 36 -============ -C 36 Coordinates 0.497 3.136 -2.605 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 36 Eigenvalue sigma_xx ************ -C 36 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 36 Eigenvalue sigma_yy ************ -C 36 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 36 Eigenvalue sigma_zz ************ -C 36 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 36 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 36 Eigenvalue sigma_xx ************ -C 36 Eigenvector sigma_xx 0.8888 -0.0433 0.4563 -C 36 Eigenvalue sigma_yy ************ -C 36 Eigenvector sigma_yy 0.1953 -0.8649 -0.4624 -C 36 Eigenvalue sigma_zz ************ -C 36 Eigenvector sigma_zz 0.4147 0.5001 -0.7602 - -C 36 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1040 -0.0362 0.1009 - -0.0659 -0.0862 0.0714 - -0.0223 0.0613 -0.0067 - -C 36 Isotropic: 0.0037 10^19kg m^-2 s^-2 A^-2 - -C 36 Eigenvalue sigma_xx 0.0301 -C 36 Eigenvector sigma_xx -0.0897 0.5232 0.8475 -C 36 Eigenvalue sigma_yy 0.1215 -C 36 Eigenvector sigma_yy 0.9634 -0.1704 0.2071 -C 36 Eigenvalue sigma_zz -0.1404 -C 36 Eigenvector sigma_zz 0.2528 0.8350 -0.4887 - -C 36 Anisotropy: -0.2163 - - J-coupling Diamagnetic - - -0.0460 0.0260 -0.0410 - 0.0323 0.0441 -0.0443 - -0.0362 -0.0338 -0.0179 - -C 36 Isotropic: -0.0066 10^19kg m^-2 s^-2 A^-2 - -C 36 Eigenvalue sigma_xx -0.0251 -C 36 Eigenvector sigma_xx 0.4546 -0.5749 -0.6803 -C 36 Eigenvalue sigma_yy -0.0731 -C 36 Eigenvector sigma_yy 0.8246 -0.0169 0.5654 -C 36 Eigenvalue sigma_zz 0.0784 -C 36 Eigenvector sigma_zz 0.3366 0.8180 -0.4664 - -C 36 Anisotropy: 0.1275 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 36 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 36 Eigenvalue sigma_xx ************ -C 36 Eigenvector sigma_xx 0.1876 0.9647 0.1849 -C 36 Eigenvalue sigma_yy ************ -C 36 Eigenvector sigma_yy -0.2831 0.2334 -0.9303 -C 36 Eigenvalue sigma_zz ************ -C 36 Eigenvector sigma_zz -0.9406 0.1221 0.3168 - -C 36 Anisotropy: ************ - -============ -Atom: C 37 -============ -C 37 Coordinates -0.424 2.848 -3.565 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 37 Eigenvalue sigma_xx ************ -C 37 Eigenvector sigma_xx 0.8428 0.5328 0.0771 -C 37 Eigenvalue sigma_yy ************ -C 37 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 37 Eigenvalue sigma_zz ************ -C 37 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 37 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 37 Eigenvalue sigma_xx ************ -C 37 Eigenvector sigma_xx 0.4965 -0.4919 0.7152 -C 37 Eigenvalue sigma_yy ************ -C 37 Eigenvector sigma_yy -0.8622 -0.1844 0.4718 -C 37 Eigenvalue sigma_zz ************ -C 37 Eigenvector sigma_zz 0.1002 0.8509 0.5157 - -C 37 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1543 -0.0188 0.0729 - 0.0281 -0.0126 0.1359 - -0.0165 0.1106 -0.0439 - -C 37 Isotropic: 0.0326 10^19kg m^-2 s^-2 A^-2 - -C 37 Eigenvalue sigma_xx 0.0887 -C 37 Eigenvector sigma_xx -0.3136 0.7277 0.6099 -C 37 Eigenvalue sigma_yy -0.1535 -C 37 Eigenvector sigma_yy -0.0589 -0.6560 0.7524 -C 37 Eigenvalue sigma_zz 0.1627 -C 37 Eigenvector sigma_zz -0.9477 -0.2000 -0.2486 - -C 37 Anisotropy: 0.1951 - - J-coupling Diamagnetic - - -0.0686 0.0083 -0.0224 - 0.0150 0.0203 -0.0444 - -0.0290 -0.0472 0.0127 - -C 37 Isotropic: -0.0119 10^19kg m^-2 s^-2 A^-2 - -C 37 Eigenvalue sigma_xx -0.0270 -C 37 Eigenvector sigma_xx -0.2183 0.7064 0.6733 -C 37 Eigenvalue sigma_yy 0.0675 -C 37 Eigenvector sigma_yy -0.1891 -0.7075 0.6809 -C 37 Eigenvalue sigma_zz -0.0761 -C 37 Eigenvector sigma_zz -0.9574 -0.0213 -0.2881 - -C 37 Anisotropy: -0.0963 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 37 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 37 Eigenvalue sigma_xx ************ -C 37 Eigenvector sigma_xx 0.5607 -0.4564 0.6909 -C 37 Eigenvalue sigma_yy ************ -C 37 Eigenvector sigma_yy -0.8239 -0.2248 0.5202 -C 37 Eigenvalue sigma_zz ************ -C 37 Eigenvector sigma_zz 0.0821 0.8609 0.5020 - -C 37 Anisotropy: ************ - -============ -Atom: C 38 -============ -C 38 Coordinates -1.237 1.773 -3.425 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 38 Eigenvalue sigma_xx ************ -C 38 Eigenvector sigma_xx 0.8417 0.5343 0.0777 -C 38 Eigenvalue sigma_yy ************ -C 38 Eigenvector sigma_yy -0.5191 0.7612 0.3888 -C 38 Eigenvalue sigma_zz ************ -C 38 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 - -C 38 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 38 Eigenvalue sigma_xx ************ -C 38 Eigenvector sigma_xx -0.0246 -0.2400 0.9705 -C 38 Eigenvalue sigma_yy ************ -C 38 Eigenvector sigma_yy -0.9825 0.1852 0.0209 -C 38 Eigenvalue sigma_zz ************ -C 38 Eigenvector sigma_zz -0.1848 -0.9529 -0.2404 - -C 38 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1857 -0.0063 0.0425 - -0.0111 0.0225 0.0996 - -0.0618 0.1702 -0.1098 - -C 38 Isotropic: 0.0328 10^19kg m^-2 s^-2 A^-2 - -C 38 Eigenvalue sigma_xx 0.1047 -C 38 Eigenvector sigma_xx 0.1519 0.8398 0.5213 -C 38 Eigenvalue sigma_yy 0.1876 -C 38 Eigenvector sigma_yy -0.9884 0.1240 0.0883 -C 38 Eigenvalue sigma_zz -0.1939 -C 38 Eigenvector sigma_zz 0.0095 -0.5286 0.8488 - -C 38 Anisotropy: -0.3401 - - J-coupling Diamagnetic - - -0.0659 -0.0033 -0.0004 - 0.0064 0.0177 -0.0506 - -0.0195 -0.0682 0.0732 - -C 38 Isotropic: 0.0084 10^19kg m^-2 s^-2 A^-2 - -C 38 Eigenvalue sigma_xx -0.0198 -C 38 Eigenvector sigma_xx -0.0864 0.8437 0.5298 -C 38 Eigenvalue sigma_yy -0.0667 -C 38 Eigenvector sigma_yy 0.9949 0.0453 0.0900 -C 38 Eigenvalue sigma_zz 0.1115 -C 38 Eigenvector sigma_zz -0.0519 -0.5349 0.8433 - -C 38 Anisotropy: 0.1548 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 38 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 38 Eigenvalue sigma_xx ************ -C 38 Eigenvector sigma_xx 0.2161 0.2628 0.9403 -C 38 Eigenvalue sigma_yy ************ -C 38 Eigenvector sigma_yy -0.1876 -0.9340 0.3041 -C 38 Eigenvalue sigma_zz ************ -C 38 Eigenvector sigma_zz 0.9582 -0.2421 -0.1525 - -C 38 Anisotropy: ************ - -============ -Atom: C 39 -============ -C 39 Coordinates -8.602 6.321 10.300 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 39 Eigenvalue sigma_xx ************ -C 39 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 39 Eigenvalue sigma_yy ************ -C 39 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 39 Eigenvalue sigma_zz ************ -C 39 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 39 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 39 Eigenvalue sigma_xx ************ -C 39 Eigenvector sigma_xx 0.6928 0.2834 0.6632 -C 39 Eigenvalue sigma_yy ************ -C 39 Eigenvector sigma_yy 0.3619 0.6588 -0.6596 -C 39 Eigenvalue sigma_zz ************ -C 39 Eigenvector sigma_zz 0.6238 -0.6970 -0.3538 - -C 39 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0644 0.0066 0.0460 - 0.0054 0.0441 -0.0126 - 0.0343 0.0079 -0.0082 - -C 39 Isotropic: 0.0335 10^19kg m^-2 s^-2 A^-2 - -C 39 Eigenvalue sigma_xx -0.0263 -C 39 Eigenvector sigma_xx -0.4075 0.0652 0.9109 -C 39 Eigenvalue sigma_yy 0.0439 -C 39 Eigenvector sigma_yy 0.0808 -0.9910 0.1071 -C 39 Eigenvalue sigma_zz 0.0827 -C 39 Eigenvector sigma_zz 0.9096 0.1173 0.3986 - -C 39 Anisotropy: 0.0739 - - J-coupling Diamagnetic - - -0.0394 -0.0062 -0.0283 - -0.0037 -0.0254 0.0044 - -0.0306 0.0037 0.0014 - -C 39 Isotropic: -0.0211 10^19kg m^-2 s^-2 A^-2 - -C 39 Eigenvalue sigma_xx 0.0176 -C 39 Eigenvector sigma_xx -0.4638 0.1356 0.8755 -C 39 Eigenvalue sigma_yy -0.0260 -C 39 Eigenvector sigma_yy 0.0131 -0.9871 0.1598 -C 39 Eigenvalue sigma_zz -0.0550 -C 39 Eigenvector sigma_zz 0.8858 0.0855 0.4561 - -C 39 Anisotropy: -0.0508 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 39 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 39 Eigenvalue sigma_xx ************ -C 39 Eigenvector sigma_xx 0.8552 0.5166 0.0425 -C 39 Eigenvalue sigma_yy ************ -C 39 Eigenvector sigma_yy -0.4901 0.7793 0.3904 -C 39 Eigenvalue sigma_zz ************ -C 39 Eigenvector sigma_zz 0.1686 -0.3547 0.9197 - -C 39 Anisotropy: ************ - -============ -Atom: C 40 -============ -C 40 Coordinates -7.515 7.090 11.021 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 40 Eigenvalue sigma_xx ************ -C 40 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 40 Eigenvalue sigma_yy ************ -C 40 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 40 Eigenvalue sigma_zz ************ -C 40 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 40 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 40 Eigenvalue sigma_xx ************ -C 40 Eigenvector sigma_xx 0.7857 0.6157 -0.0606 -C 40 Eigenvalue sigma_yy ************ -C 40 Eigenvector sigma_yy -0.5502 0.7401 0.3867 -C 40 Eigenvalue sigma_zz ************ -C 40 Eigenvector sigma_zz 0.2829 -0.2705 0.9202 - -C 40 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0357 0.0108 0.0565 - 0.0079 0.0404 -0.0096 - 0.0468 0.0021 -0.0094 - -C 40 Isotropic: 0.0222 10^19kg m^-2 s^-2 A^-2 - -C 40 Eigenvalue sigma_xx 0.0401 -C 40 Eigenvector sigma_xx 0.1075 -0.9767 0.1858 -C 40 Eigenvalue sigma_yy -0.0440 -C 40 Eigenvector sigma_yy -0.5488 0.0975 0.8302 -C 40 Eigenvalue sigma_zz 0.0706 -C 40 Eigenvector sigma_zz 0.8290 0.1912 0.5256 - -C 40 Anisotropy: 0.0726 - - J-coupling Diamagnetic - - -0.0240 -0.0068 -0.0313 - -0.0121 -0.0193 0.0129 - -0.0286 -0.0005 -0.0042 - -C 40 Isotropic: -0.0158 10^19kg m^-2 s^-2 A^-2 - -C 40 Eigenvalue sigma_xx 0.0203 -C 40 Eigenvector sigma_xx -0.5785 0.2594 0.7733 -C 40 Eigenvalue sigma_yy -0.0215 -C 40 Eigenvector sigma_yy 0.0227 0.9528 -0.3027 -C 40 Eigenvalue sigma_zz -0.0463 -C 40 Eigenvector sigma_zz -0.8154 -0.1576 -0.5571 - -C 40 Anisotropy: -0.0457 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 40 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 40 Eigenvalue sigma_xx ************ -C 40 Eigenvector sigma_xx 0.8424 0.5362 0.0528 -C 40 Eigenvalue sigma_yy ************ -C 40 Eigenvector sigma_yy -0.5120 0.7661 0.3887 -C 40 Eigenvalue sigma_zz ************ -C 40 Eigenvector sigma_zz 0.1680 -0.3544 0.9199 - -C 40 Anisotropy: ************ - -============ -Atom: C 41 -============ -C 41 Coordinates -8.184 3.149 7.588 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 41 Eigenvalue sigma_xx ************ -C 41 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 41 Eigenvalue sigma_yy ************ -C 41 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 41 Eigenvalue sigma_zz ************ -C 41 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 41 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 41 Eigenvalue sigma_xx ************ -C 41 Eigenvector sigma_xx 0.9693 0.2429 -0.0386 -C 41 Eigenvalue sigma_yy ************ -C 41 Eigenvector sigma_yy -0.2079 0.8929 0.3995 -C 41 Eigenvalue sigma_zz ************ -C 41 Eigenvector sigma_zz 0.1315 -0.3792 0.9159 - -C 41 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0576 0.0013 0.0305 - 0.0059 0.0618 -0.0027 - 0.0481 -0.0009 0.0262 - -C 41 Isotropic: 0.0485 10^19kg m^-2 s^-2 A^-2 - -C 41 Eigenvalue sigma_xx -0.0007 -C 41 Eigenvector sigma_xx -0.5608 0.0562 0.8260 -C 41 Eigenvalue sigma_yy 0.0618 -C 41 Eigenvector sigma_yy 0.0419 -0.9945 0.0962 -C 41 Eigenvalue sigma_zz 0.0844 -C 41 Eigenvector sigma_zz 0.8269 0.0886 0.5554 - -C 41 Anisotropy: 0.0538 - - J-coupling Diamagnetic - - -0.0441 -0.0046 -0.0270 - -0.0021 -0.0467 0.0023 - -0.0331 0.0024 -0.0156 - -C 41 Isotropic: -0.0354 10^19kg m^-2 s^-2 A^-2 - -C 41 Eigenvalue sigma_xx 0.0037 -C 41 Eigenvector sigma_xx -0.5349 0.0743 0.8416 -C 41 Eigenvalue sigma_yy -0.0468 -C 41 Eigenvector sigma_yy 0.0409 -0.9927 0.1136 -C 41 Eigenvalue sigma_zz -0.0633 -C 41 Eigenvector sigma_zz 0.8439 0.0952 0.5280 - -C 41 Anisotropy: -0.0417 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 41 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 41 Eigenvalue sigma_xx ************ -C 41 Eigenvector sigma_xx -0.9007 -0.4343 -0.0126 -C 41 Eigenvalue sigma_yy ************ -C 41 Eigenvector sigma_yy 0.1616 -0.3618 0.9181 -C 41 Eigenvalue sigma_zz ************ -C 41 Eigenvector sigma_zz 0.4033 -0.8249 -0.3961 - -C 41 Anisotropy: ************ - -============ -Atom: C 42 -============ -C 42 Coordinates -10.807 3.060 6.547 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 42 Eigenvalue sigma_xx ************ -C 42 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -C 42 Eigenvalue sigma_yy ************ -C 42 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -C 42 Eigenvalue sigma_zz ************ -C 42 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 - -C 42 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 42 Eigenvalue sigma_xx ************ -C 42 Eigenvector sigma_xx -0.9784 0.1091 0.1755 -C 42 Eigenvalue sigma_yy ************ -C 42 Eigenvector sigma_yy 0.1711 0.9041 0.3916 -C 42 Eigenvalue sigma_zz ************ -C 42 Eigenvector sigma_zz 0.1159 -0.4132 0.9032 - -C 42 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0408 0.0003 0.0107 - 0.0006 0.0629 0.0011 - 0.0152 0.0029 0.0364 - -C 42 Isotropic: 0.0467 10^19kg m^-2 s^-2 A^-2 - -C 42 Eigenvalue sigma_xx 0.0254 -C 42 Eigenvector sigma_xx -0.6434 -0.0337 0.7648 -C 42 Eigenvalue sigma_yy 0.0515 -C 42 Eigenvector sigma_yy 0.7606 -0.1419 0.6335 -C 42 Eigenvalue sigma_zz 0.0632 -C 42 Eigenvector sigma_zz 0.0872 0.9893 0.1169 - -C 42 Anisotropy: 0.0247 - - J-coupling Diamagnetic - - -0.0332 -0.0004 -0.0052 - -0.0008 -0.0472 0.0010 - -0.0115 0.0014 -0.0233 - -C 42 Isotropic: -0.0346 10^19kg m^-2 s^-2 A^-2 - -C 42 Eigenvalue sigma_xx -0.0185 -C 42 Eigenvector sigma_xx -0.4950 0.0469 0.8676 -C 42 Eigenvalue sigma_yy -0.0380 -C 42 Eigenvector sigma_yy -0.8687 -0.0063 -0.4952 -C 42 Eigenvalue sigma_zz -0.0472 -C 42 Eigenvector sigma_zz -0.0177 -0.9989 0.0438 - -C 42 Anisotropy: -0.0190 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 42 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 42 Eigenvalue sigma_xx ************ -C 42 Eigenvector sigma_xx -0.9899 0.0384 0.1365 -C 42 Eigenvalue sigma_yy ************ -C 42 Eigenvector sigma_yy 0.1377 0.0296 0.9900 -C 42 Eigenvalue sigma_zz ************ -C 42 Eigenvector sigma_zz -0.0340 -0.9988 0.0346 - -C 42 Anisotropy: ************ - -============ -Atom: C 43 -============ -C 43 Coordinates -10.134 1.481 8.884 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 43 Eigenvalue sigma_xx ************ -C 43 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 43 Eigenvalue sigma_yy ************ -C 43 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 43 Eigenvalue sigma_zz ************ -C 43 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 43 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 43 Eigenvalue sigma_xx ************ -C 43 Eigenvector sigma_xx 0.9691 0.0987 -0.2262 -C 43 Eigenvalue sigma_yy ************ -C 43 Eigenvector sigma_yy 0.0976 -0.9951 -0.0160 -C 43 Eigenvalue sigma_zz ************ -C 43 Eigenvector sigma_zz 0.2266 0.0066 0.9740 - -C 43 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1397 -0.0073 0.0287 - 0.0013 0.1461 0.0021 - 0.0552 0.0314 -0.0096 - -C 43 Isotropic: 0.0921 10^19kg m^-2 s^-2 A^-2 - -C 43 Eigenvalue sigma_xx -0.0223 -C 43 Eigenvector sigma_xx -0.2512 -0.1002 0.9627 -C 43 Eigenvalue sigma_yy 0.1473 -C 43 Eigenvector sigma_yy -0.3785 0.9256 -0.0024 -C 43 Eigenvalue sigma_zz 0.1512 -C 43 Eigenvector sigma_zz -0.8909 -0.3650 -0.2704 - -C 43 Anisotropy: 0.0887 - - J-coupling Diamagnetic - - -0.0699 0.0003 -0.0108 - 0.0037 -0.0677 -0.0108 - -0.0337 -0.0097 0.0083 - -C 43 Isotropic: -0.0431 10^19kg m^-2 s^-2 A^-2 - -C 43 Eigenvalue sigma_xx 0.0155 -C 43 Eigenvector sigma_xx -0.2531 -0.1245 0.9594 -C 43 Eigenvalue sigma_yy -0.0689 -C 43 Eigenvector sigma_yy -0.1296 0.9871 0.0939 -C 43 Eigenvalue sigma_zz -0.0759 -C 43 Eigenvector sigma_zz -0.9587 -0.1005 -0.2660 - -C 43 Anisotropy: -0.0492 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 43 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 43 Eigenvalue sigma_xx ************ -C 43 Eigenvector sigma_xx -0.9346 -0.3499 -0.0646 -C 43 Eigenvalue sigma_yy ************ -C 43 Eigenvector sigma_yy 0.0908 -0.4100 0.9075 -C 43 Eigenvalue sigma_zz ************ -C 43 Eigenvector sigma_zz 0.3440 -0.8423 -0.4150 - -C 43 Anisotropy: ************ - -============ -Atom: C 44 -============ -C 44 Coordinates -9.182 1.041 9.798 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 44 Eigenvalue sigma_xx ************ -C 44 Eigenvector sigma_xx 0.8436 0.5315 0.0765 -C 44 Eigenvalue sigma_yy ************ -C 44 Eigenvector sigma_yy -0.5162 0.7631 0.3888 -C 44 Eigenvalue sigma_zz ************ -C 44 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 44 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 44 Eigenvalue sigma_xx ************ -C 44 Eigenvector sigma_xx 0.9329 0.3033 -0.1944 -C 44 Eigenvalue sigma_yy ************ -C 44 Eigenvector sigma_yy 0.3438 -0.9106 0.2294 -C 44 Eigenvalue sigma_zz ************ -C 44 Eigenvector sigma_zz 0.1075 0.2808 0.9537 - -C 44 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0736 -0.0026 0.0414 - 0.0071 0.0815 0.0112 - 0.0378 0.0352 -0.0269 - -C 44 Isotropic: 0.0427 10^19kg m^-2 s^-2 A^-2 - -C 44 Eigenvalue sigma_xx -0.0442 -C 44 Eigenvector sigma_xx -0.3112 -0.1670 0.9355 -C 44 Eigenvalue sigma_yy 0.0765 -C 44 Eigenvector sigma_yy -0.6703 0.7364 -0.0915 -C 44 Eigenvalue sigma_zz 0.0958 -C 44 Eigenvector sigma_zz -0.6736 -0.6556 -0.3412 - -C 44 Anisotropy: 0.0797 - - J-coupling Diamagnetic - - -0.0437 0.0041 -0.0292 - 0.0056 -0.0442 -0.0124 - -0.0351 -0.0090 0.0147 - -C 44 Isotropic: -0.0244 10^19kg m^-2 s^-2 A^-2 - -C 44 Eigenvalue sigma_xx 0.0308 -C 44 Eigenvector sigma_xx -0.3999 -0.1549 0.9034 -C 44 Eigenvalue sigma_yy -0.0460 -C 44 Eigenvector sigma_yy -0.0564 0.9879 0.1444 -C 44 Eigenvalue sigma_zz -0.0580 -C 44 Eigenvector sigma_zz -0.9148 0.0068 -0.4038 - -C 44 Anisotropy: -0.0503 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 44 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 44 Eigenvalue sigma_xx ************ -C 44 Eigenvector sigma_xx 0.9379 0.2903 -0.1898 -C 44 Eigenvalue sigma_yy ************ -C 44 Eigenvector sigma_yy 0.3112 -0.9459 0.0914 -C 44 Eigenvalue sigma_zz ************ -C 44 Eigenvector sigma_zz 0.1530 0.1448 0.9776 - -C 44 Anisotropy: ************ - -============ -Atom: C 45 -============ -C 45 Coordinates -11.267 0.720 8.688 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 45 Eigenvalue sigma_xx ************ -C 45 Eigenvector sigma_xx 0.8426 0.5330 0.0772 -C 45 Eigenvalue sigma_yy ************ -C 45 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -C 45 Eigenvalue sigma_zz ************ -C 45 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 45 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 45 Eigenvalue sigma_xx ************ -C 45 Eigenvector sigma_xx 0.2513 0.9523 0.1732 -C 45 Eigenvalue sigma_yy ************ -C 45 Eigenvector sigma_yy -0.9198 0.1793 0.3489 -C 45 Eigenvalue sigma_zz ************ -C 45 Eigenvector sigma_zz 0.3012 -0.2470 0.9210 - -C 45 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1252 -0.0051 0.0163 - 0.0004 0.1340 -0.0010 - 0.0206 0.0267 -0.0152 - -C 45 Isotropic: 0.0813 10^19kg m^-2 s^-2 A^-2 - -C 45 Eigenvalue sigma_xx -0.0187 -C 45 Eigenvector sigma_xx -0.1282 -0.0849 0.9881 -C 45 Eigenvalue sigma_yy 0.1275 -C 45 Eigenvector sigma_yy 0.9865 0.0915 0.1359 -C 45 Eigenvalue sigma_zz 0.1351 -C 45 Eigenvector sigma_zz -0.1019 0.9922 0.0721 - -C 45 Anisotropy: 0.0807 - - J-coupling Diamagnetic - - -0.0615 -0.0007 0.0008 - 0.0024 -0.0672 -0.0094 - -0.0163 -0.0079 0.0110 - -C 45 Isotropic: -0.0392 10^19kg m^-2 s^-2 A^-2 - -C 45 Eigenvalue sigma_xx 0.0128 -C 45 Eigenvector sigma_xx -0.1046 -0.1084 0.9886 -C 45 Eigenvalue sigma_yy -0.0623 -C 45 Eigenvector sigma_yy 0.9945 -0.0098 0.1042 -C 45 Eigenvalue sigma_zz -0.0681 -C 45 Eigenvector sigma_zz -0.0016 0.9941 0.1088 - -C 45 Anisotropy: -0.0433 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 45 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 45 Eigenvalue sigma_xx ************ -C 45 Eigenvector sigma_xx 0.3175 0.9386 0.1349 -C 45 Eigenvalue sigma_yy ************ -C 45 Eigenvector sigma_yy -0.8949 0.2496 0.3699 -C 45 Eigenvalue sigma_zz ************ -C 45 Eigenvector sigma_zz 0.3135 -0.2382 0.9192 - -C 45 Anisotropy: ************ - -============ -Atom: C 46 -============ -C 46 Coordinates -11.436 -0.482 9.371 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 46 Eigenvalue sigma_xx ************ -C 46 Eigenvector sigma_xx 0.8414 0.5348 0.0780 -C 46 Eigenvalue sigma_yy ************ -C 46 Eigenvector sigma_yy -0.5197 0.7608 0.3888 -C 46 Eigenvalue sigma_zz ************ -C 46 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 46 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 46 Eigenvalue sigma_xx ************ -C 46 Eigenvector sigma_xx -0.1547 -0.9451 -0.2880 -C 46 Eigenvalue sigma_yy ************ -C 46 Eigenvector sigma_yy 0.9665 -0.0844 -0.2424 -C 46 Eigenvalue sigma_zz ************ -C 46 Eigenvector sigma_zz -0.2047 0.3158 -0.9265 - -C 46 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0967 -0.0022 0.0103 - 0.0057 0.0860 0.0006 - 0.0012 0.0244 -0.0465 - -C 46 Isotropic: 0.0454 10^19kg m^-2 s^-2 A^-2 - -C 46 Eigenvalue sigma_xx -0.0479 -C 46 Eigenvector sigma_xx -0.0384 -0.0924 0.9950 -C 46 Eigenvalue sigma_yy 0.0866 -C 46 Eigenvector sigma_yy -0.2166 0.9728 0.0820 -C 46 Eigenvalue sigma_zz 0.0974 -C 46 Eigenvector sigma_zz -0.9755 -0.2124 -0.0573 - -C 46 Anisotropy: 0.0781 - - J-coupling Diamagnetic - - -0.0499 -0.0005 0.0060 - 0.0008 -0.0521 -0.0027 - -0.0119 -0.0045 0.0308 - -C 46 Isotropic: -0.0238 10^19kg m^-2 s^-2 A^-2 - -C 46 Eigenvalue sigma_xx 0.0310 -C 46 Eigenvector sigma_xx -0.0364 -0.0429 0.9984 -C 46 Eigenvalue sigma_yy -0.0500 -C 46 Eigenvector sigma_yy -0.9993 0.0034 -0.0363 -C 46 Eigenvalue sigma_zz -0.0523 -C 46 Eigenvector sigma_zz -0.0019 -0.9991 -0.0430 - -C 46 Anisotropy: -0.0428 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 46 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 46 Eigenvalue sigma_xx ************ -C 46 Eigenvector sigma_xx 0.2243 0.9423 0.2484 -C 46 Eigenvalue sigma_yy ************ -C 46 Eigenvector sigma_yy -0.3756 -0.1516 0.9143 -C 46 Eigenvalue sigma_zz ************ -C 46 Eigenvector sigma_zz -0.8992 0.2984 -0.3200 - -C 46 Anisotropy: ************ - -============ -Atom: C 47 -============ -C 47 Coordinates -10.465 -0.906 10.228 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 47 Eigenvalue sigma_xx ************ -C 47 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 47 Eigenvalue sigma_yy ************ -C 47 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 47 Eigenvalue sigma_zz ************ -C 47 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 47 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 47 Eigenvalue sigma_xx ************ -C 47 Eigenvector sigma_xx 0.6239 0.7473 0.2288 -C 47 Eigenvalue sigma_yy ************ -C 47 Eigenvector sigma_yy -0.5523 0.6287 -0.5474 -C 47 Eigenvalue sigma_zz ************ -C 47 Eigenvector sigma_zz 0.5529 -0.2151 -0.8050 - -C 47 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0763 -0.0037 0.0327 - 0.0102 0.0691 -0.0129 - 0.0114 0.0286 -0.0746 - -C 47 Isotropic: 0.0236 10^19kg m^-2 s^-2 A^-2 - -C 47 Eigenvalue sigma_xx 0.0679 -C 47 Eigenvector sigma_xx 0.3527 -0.9357 0.0032 -C 47 Eigenvalue sigma_yy -0.0781 -C 47 Eigenvector sigma_yy 0.1403 0.0495 -0.9889 -C 47 Eigenvalue sigma_zz 0.0811 -C 47 Eigenvector sigma_zz 0.9252 0.3492 0.1487 - -C 47 Anisotropy: 0.0862 - - J-coupling Diamagnetic - - -0.0317 -0.0003 -0.0148 - -0.0024 -0.0310 0.0066 - -0.0230 -0.0031 0.0450 - -C 47 Isotropic: -0.0059 10^19kg m^-2 s^-2 A^-2 - -C 47 Eigenvalue sigma_xx -0.0309 -C 47 Eigenvector sigma_xx -0.1618 0.9848 -0.0628 -C 47 Eigenvalue sigma_yy -0.0362 -C 47 Eigenvector sigma_yy -0.9604 -0.1718 -0.2193 -C 47 Eigenvalue sigma_zz 0.0494 -C 47 Eigenvector sigma_zz -0.2268 0.0249 0.9736 - -C 47 Anisotropy: 0.0830 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 47 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 47 Eigenvalue sigma_xx ************ -C 47 Eigenvector sigma_xx 0.6919 0.6698 0.2695 -C 47 Eigenvalue sigma_yy ************ -C 47 Eigenvector sigma_yy -0.1259 0.4795 -0.8685 -C 47 Eigenvalue sigma_zz ************ -C 47 Eigenvector sigma_zz -0.7109 0.5670 0.4161 - -C 47 Anisotropy: ************ - -============ -Atom: C 48 -============ -C 48 Coordinates -9.353 -0.155 10.454 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 48 Eigenvalue sigma_xx ************ -C 48 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -C 48 Eigenvalue sigma_yy ************ -C 48 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 48 Eigenvalue sigma_zz ************ -C 48 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 48 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 48 Eigenvalue sigma_xx ************ -C 48 Eigenvector sigma_xx 0.8707 0.4891 -0.0523 -C 48 Eigenvalue sigma_yy ************ -C 48 Eigenvector sigma_yy -0.3834 0.6083 -0.6949 -C 48 Eigenvalue sigma_zz ************ -C 48 Eigenvector sigma_zz -0.3081 0.6251 0.7172 - -C 48 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0629 -0.0095 0.0565 - 0.0048 0.0630 0.0002 - 0.0323 0.0344 -0.0564 - -C 48 Isotropic: 0.0232 10^19kg m^-2 s^-2 A^-2 - -C 48 Eigenvalue sigma_xx 0.0644 -C 48 Eigenvector sigma_xx -0.2622 0.9641 0.0415 -C 48 Eigenvalue sigma_yy -0.0733 -C 48 Eigenvector sigma_yy -0.3094 -0.1247 0.9427 -C 48 Eigenvalue sigma_zz 0.0783 -C 48 Eigenvector sigma_zz -0.9141 -0.2344 -0.3310 - -C 48 Anisotropy: 0.0828 - - J-coupling Diamagnetic - - -0.0254 0.0033 -0.0351 - 0.0011 -0.0319 -0.0026 - -0.0341 -0.0074 0.0324 - -C 48 Isotropic: -0.0083 10^19kg m^-2 s^-2 A^-2 - -C 48 Eigenvalue sigma_xx -0.0322 -C 48 Eigenvector sigma_xx 0.0442 -0.9976 -0.0537 -C 48 Eigenvalue sigma_yy -0.0416 -C 48 Eigenvector sigma_yy 0.9053 0.0173 0.4243 -C 48 Eigenvalue sigma_zz 0.0490 -C 48 Eigenvector sigma_zz -0.4224 -0.0674 0.9039 - -C 48 Anisotropy: 0.0859 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 48 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 48 Eigenvalue sigma_xx ************ -C 48 Eigenvector sigma_xx 0.8139 0.5537 -0.1761 -C 48 Eigenvalue sigma_yy ************ -C 48 Eigenvector sigma_yy -0.3972 0.3090 -0.8642 -C 48 Eigenvalue sigma_zz ************ -C 48 Eigenvector sigma_zz -0.4241 0.7732 0.4714 - -C 48 Anisotropy: ************ - -============ -Atom: C 49 -============ -C 49 Coordinates -11.504 4.163 6.148 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 49 Eigenvalue sigma_xx ************ -C 49 Eigenvector sigma_xx 0.8439 0.5311 0.0764 -C 49 Eigenvalue sigma_yy ************ -C 49 Eigenvector sigma_yy -0.5157 0.7634 0.3889 -C 49 Eigenvalue sigma_zz ************ -C 49 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 - -C 49 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 49 Eigenvalue sigma_xx ************ -C 49 Eigenvector sigma_xx 0.9678 -0.1862 -0.1695 -C 49 Eigenvalue sigma_yy ************ -C 49 Eigenvector sigma_yy 0.2417 0.8758 0.4177 -C 49 Eigenvalue sigma_zz ************ -C 49 Eigenvector sigma_zz 0.0707 -0.4452 0.8926 - -C 49 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0421 -0.0027 0.0037 - 0.0020 0.0604 0.0005 - 0.0041 0.0024 0.0456 - -C 49 Isotropic: 0.0493 10^19kg m^-2 s^-2 A^-2 - -C 49 Eigenvalue sigma_xx 0.0395 -C 49 Eigenvector sigma_xx 0.8362 0.0539 -0.5458 -C 49 Eigenvalue sigma_yy 0.0480 -C 49 Eigenvector sigma_yy 0.5484 -0.0832 0.8320 -C 49 Eigenvalue sigma_zz 0.0605 -C 49 Eigenvector sigma_zz 0.0006 0.9951 0.0991 - -C 49 Anisotropy: 0.0167 - - J-coupling Diamagnetic - - -0.0357 -0.0002 -0.0001 - -0.0035 -0.0474 0.0026 - -0.0024 0.0017 -0.0361 - -C 49 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 - -C 49 Eigenvalue sigma_xx -0.0340 -C 49 Eigenvector sigma_xx -0.7233 0.2055 0.6592 -C 49 Eigenvalue sigma_yy -0.0372 -C 49 Eigenvector sigma_yy 0.6779 0.0291 0.7346 -C 49 Eigenvalue sigma_zz -0.0480 -C 49 Eigenvector sigma_zz 0.1318 0.9782 -0.1604 - -C 49 Anisotropy: -0.0124 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 49 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 49 Eigenvalue sigma_xx ************ -C 49 Eigenvector sigma_xx 0.9574 -0.2188 -0.1885 -C 49 Eigenvalue sigma_yy ************ -C 49 Eigenvector sigma_yy 0.2780 0.8749 0.3966 -C 49 Eigenvalue sigma_zz ************ -C 49 Eigenvector sigma_zz 0.0781 -0.4321 0.8985 - -C 49 Anisotropy: ************ - -============ -Atom: C 50 -============ -C 50 Coordinates -10.683 1.998 5.651 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 50 Eigenvalue sigma_xx ************ -C 50 Eigenvector sigma_xx 0.8424 0.5333 0.0773 -C 50 Eigenvalue sigma_yy ************ -C 50 Eigenvector sigma_yy -0.5180 0.7619 0.3888 -C 50 Eigenvalue sigma_zz ************ -C 50 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 50 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 50 Eigenvalue sigma_xx ************ -C 50 Eigenvector sigma_xx 0.9731 -0.0563 -0.2236 -C 50 Eigenvalue sigma_yy ************ -C 50 Eigenvector sigma_yy 0.1112 0.9642 0.2409 -C 50 Eigenvalue sigma_zz ************ -C 50 Eigenvector sigma_zz -0.2020 0.2592 -0.9444 - -C 50 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0163 0.0013 0.0105 - -0.0023 0.0595 0.0038 - 0.0155 -0.0015 0.0409 - -C 50 Isotropic: 0.0389 10^19kg m^-2 s^-2 A^-2 - -C 50 Eigenvalue sigma_xx 0.0107 -C 50 Eigenvector sigma_xx 0.9184 0.0180 -0.3953 -C 50 Eigenvalue sigma_yy 0.0465 -C 50 Eigenvector sigma_yy 0.3956 -0.0645 0.9162 -C 50 Eigenvalue sigma_zz 0.0596 -C 50 Eigenvector sigma_zz 0.0090 0.9978 0.0663 - -C 50 Anisotropy: 0.0310 - - J-coupling Diamagnetic - - -0.0138 -0.0004 -0.0050 - 0.0029 -0.0433 -0.0011 - -0.0076 0.0016 -0.0241 - -C 50 Isotropic: -0.0271 10^19kg m^-2 s^-2 A^-2 - -C 50 Eigenvalue sigma_xx -0.0108 -C 50 Eigenvector sigma_xx -0.9040 -0.0314 0.4264 -C 50 Eigenvalue sigma_yy -0.0270 -C 50 Eigenvector sigma_yy 0.4248 0.0467 0.9041 -C 50 Eigenvalue sigma_zz -0.0433 -C 50 Eigenvector sigma_zz 0.0483 -0.9984 0.0289 - -C 50 Anisotropy: -0.0244 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 50 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 50 Eigenvalue sigma_xx ************ -C 50 Eigenvector sigma_xx -0.9750 0.0346 0.2196 -C 50 Eigenvalue sigma_yy ************ -C 50 Eigenvector sigma_yy 0.0835 0.9725 0.2176 -C 50 Eigenvalue sigma_zz ************ -C 50 Eigenvector sigma_zz 0.2060 -0.2305 0.9510 - -C 50 Anisotropy: ************ - -============ -Atom: C 51 -============ -C 51 Coordinates -11.276 2.068 4.398 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 51 Eigenvalue sigma_xx ************ -C 51 Eigenvector sigma_xx 0.8363 0.5422 0.0813 -C 51 Eigenvalue sigma_yy ************ -C 51 Eigenvector sigma_yy -0.5275 0.7555 0.3886 -C 51 Eigenvalue sigma_zz ************ -C 51 Eigenvector sigma_zz 0.1493 -0.3679 0.9178 - -C 51 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 51 Eigenvalue sigma_xx ************ -C 51 Eigenvector sigma_xx 0.9738 0.1258 -0.1895 -C 51 Eigenvalue sigma_yy ************ -C 51 Eigenvector sigma_yy -0.0566 0.9409 0.3338 -C 51 Eigenvalue sigma_zz ************ -C 51 Eigenvector sigma_zz -0.2203 0.3144 -0.9234 - -C 51 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0039 -0.0031 0.0055 - -0.0030 0.0543 0.0060 - -0.0009 -0.0055 0.0591 - -C 51 Isotropic: 0.0365 10^19kg m^-2 s^-2 A^-2 - -C 51 Eigenvalue sigma_xx -0.0041 -C 51 Eigenvector sigma_xx 0.9980 0.0519 -0.0367 -C 51 Eigenvalue sigma_yy 0.0545 -C 51 Eigenvector sigma_yy 0.0530 -0.9982 0.0286 -C 51 Eigenvalue sigma_zz 0.0592 -C 51 Eigenvector sigma_zz 0.0351 0.0305 0.9989 - -C 51 Anisotropy: 0.0341 - - J-coupling Diamagnetic - - 0.0018 0.0006 -0.0005 - 0.0037 -0.0428 -0.0002 - 0.0073 0.0018 -0.0400 - -C 51 Isotropic: -0.0270 10^19kg m^-2 s^-2 A^-2 - -C 51 Eigenvalue sigma_xx 0.0022 -C 51 Eigenvector sigma_xx -0.9955 -0.0496 -0.0812 -C 51 Eigenvalue sigma_yy -0.0401 -C 51 Eigenvector sigma_yy -0.0900 0.2159 0.9723 -C 51 Eigenvalue sigma_zz -0.0430 -C 51 Eigenvector sigma_zz 0.0306 -0.9752 0.2194 - -C 51 Anisotropy: -0.0241 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 51 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 51 Eigenvalue sigma_xx ************ -C 51 Eigenvector sigma_xx 0.9739 0.1247 -0.1896 -C 51 Eigenvalue sigma_yy ************ -C 51 Eigenvector sigma_yy -0.0555 0.9409 0.3340 -C 51 Eigenvalue sigma_zz ************ -C 51 Eigenvector sigma_zz -0.2201 0.3148 -0.9233 - -C 51 Anisotropy: ************ - -============ -Atom: C 52 -============ -C 52 Coordinates -11.956 3.198 4.023 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 52 Eigenvalue sigma_xx ************ -C 52 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 52 Eigenvalue sigma_yy ************ -C 52 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 52 Eigenvalue sigma_zz ************ -C 52 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 52 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 52 Eigenvalue sigma_xx ************ -C 52 Eigenvector sigma_xx 0.9090 0.4014 -0.1122 -C 52 Eigenvalue sigma_yy ************ -C 52 Eigenvector sigma_yy -0.3414 0.8715 0.3521 -C 52 Eigenvalue sigma_zz ************ -C 52 Eigenvector sigma_zz 0.2391 -0.2817 0.9292 - -C 52 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0017 -0.0065 0.0035 - -0.0011 0.0437 0.0044 - -0.0100 -0.0069 0.0694 - -C 52 Isotropic: 0.0383 10^19kg m^-2 s^-2 A^-2 - -C 52 Eigenvalue sigma_xx 0.0012 -C 52 Eigenvector sigma_xx 0.9947 0.0906 0.0486 -C 52 Eigenvalue sigma_yy 0.0440 -C 52 Eigenvector sigma_yy 0.0924 -0.9950 -0.0374 -C 52 Eigenvalue sigma_zz 0.0696 -C 52 Eigenvector sigma_zz -0.0450 -0.0417 0.9981 - -C 52 Anisotropy: 0.0469 - - J-coupling Diamagnetic - - -0.0035 0.0018 0.0033 - 0.0005 -0.0428 0.0012 - 0.0167 0.0016 -0.0536 - -C 52 Isotropic: -0.0333 10^19kg m^-2 s^-2 A^-2 - -C 52 Eigenvalue sigma_xx -0.0016 -C 52 Eigenvector sigma_xx 0.9813 0.0339 0.1895 -C 52 Eigenvalue sigma_yy -0.0428 -C 52 Eigenvector sigma_yy 0.0503 -0.9953 -0.0824 -C 52 Eigenvalue sigma_zz -0.0556 -C 52 Eigenvector sigma_zz -0.1858 -0.0904 0.9784 - -C 52 Anisotropy: -0.0334 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 52 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 52 Eigenvalue sigma_xx ************ -C 52 Eigenvector sigma_xx 0.9141 0.3900 -0.1111 -C 52 Eigenvalue sigma_yy ************ -C 52 Eigenvector sigma_yy -0.3298 0.8744 0.3558 -C 52 Eigenvalue sigma_zz ************ -C 52 Eigenvector sigma_zz 0.2359 -0.2886 0.9279 - -C 52 Anisotropy: ************ - -============ -Atom: C 53 -============ -C 53 Coordinates -12.087 4.238 4.880 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 53 Eigenvalue sigma_xx ************ -C 53 Eigenvector sigma_xx 0.8428 0.5326 0.0770 -C 53 Eigenvalue sigma_yy ************ -C 53 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 53 Eigenvalue sigma_zz ************ -C 53 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 53 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 53 Eigenvalue sigma_xx ************ -C 53 Eigenvector sigma_xx 0.9371 0.3261 -0.1246 -C 53 Eigenvalue sigma_yy ************ -C 53 Eigenvector sigma_yy -0.2749 0.9093 0.3125 -C 53 Eigenvalue sigma_zz ************ -C 53 Eigenvector sigma_zz 0.2153 -0.2586 0.9417 - -C 53 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0234 -0.0055 0.0008 - 0.0006 0.0507 0.0023 - -0.0077 -0.0028 0.0634 - -C 53 Isotropic: 0.0458 10^19kg m^-2 s^-2 A^-2 - -C 53 Eigenvalue sigma_xx 0.0229 -C 53 Eigenvector sigma_xx 0.9923 0.0896 0.0855 -C 53 Eigenvalue sigma_yy 0.0509 -C 53 Eigenvector sigma_yy 0.0894 -0.9960 0.0069 -C 53 Eigenvalue sigma_zz 0.0637 -C 53 Eigenvector sigma_zz -0.0858 -0.0008 0.9963 - -C 53 Anisotropy: 0.0268 - - J-coupling Diamagnetic - - -0.0216 -0.0002 0.0040 - -0.0037 -0.0439 0.0017 - 0.0107 0.0007 -0.0513 - -C 53 Isotropic: -0.0389 10^19kg m^-2 s^-2 A^-2 - -C 53 Eigenvalue sigma_xx -0.0198 -C 53 Eigenvector sigma_xx -0.9722 0.0675 -0.2241 -C 53 Eigenvalue sigma_yy -0.0438 -C 53 Eigenvector sigma_yy -0.0254 -0.9823 -0.1856 -C 53 Eigenvalue sigma_zz -0.0533 -C 53 Eigenvector sigma_zz 0.2327 0.1747 -0.9567 - -C 53 Anisotropy: -0.0215 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 53 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 53 Eigenvalue sigma_xx ************ -C 53 Eigenvector sigma_xx 0.9677 0.2024 -0.1504 -C 53 Eigenvalue sigma_yy ************ -C 53 Eigenvector sigma_yy -0.1452 0.9348 0.3240 -C 53 Eigenvalue sigma_zz ************ -C 53 Eigenvector sigma_zz 0.2062 -0.2917 0.9340 - -C 53 Anisotropy: ************ - -============ -Atom: C 54 -============ -C 54 Coordinates -7.554 4.373 7.523 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 54 Eigenvalue sigma_xx ************ -C 54 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 54 Eigenvalue sigma_yy ************ -C 54 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 54 Eigenvalue sigma_zz ************ -C 54 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 54 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 54 Eigenvalue sigma_xx ************ -C 54 Eigenvector sigma_xx -0.9625 -0.2671 -0.0473 -C 54 Eigenvalue sigma_yy ************ -C 54 Eigenvector sigma_yy -0.0065 -0.1518 0.9884 -C 54 Eigenvalue sigma_zz ************ -C 54 Eigenvector sigma_zz -0.2712 0.9516 0.1443 - -C 54 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0759 0.0049 0.0291 - 0.0040 0.0566 -0.0066 - 0.0513 -0.0019 0.0456 - -C 54 Isotropic: 0.0594 10^19kg m^-2 s^-2 A^-2 - -C 54 Eigenvalue sigma_xx 0.0169 -C 54 Eigenvector sigma_xx -0.5641 0.1496 0.8121 -C 54 Eigenvalue sigma_yy 0.0575 -C 54 Eigenvector sigma_yy 0.0630 0.9884 -0.1384 -C 54 Eigenvalue sigma_zz 0.1038 -C 54 Eigenvector sigma_zz -0.8233 -0.0269 -0.5669 - -C 54 Anisotropy: 0.0666 - - J-coupling Diamagnetic - - -0.0565 -0.0035 -0.0260 - -0.0051 -0.0414 0.0065 - -0.0342 0.0030 -0.0265 - -C 54 Isotropic: -0.0415 10^19kg m^-2 s^-2 A^-2 - -C 54 Eigenvalue sigma_xx -0.0067 -C 54 Eigenvector sigma_xx -0.5201 0.1794 0.8351 -C 54 Eigenvalue sigma_yy -0.0425 -C 54 Eigenvector sigma_yy 0.0659 0.9832 -0.1702 -C 54 Eigenvalue sigma_zz -0.0752 -C 54 Eigenvector sigma_zz -0.8516 -0.0335 -0.5232 - -C 54 Anisotropy: -0.0506 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 54 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 54 Eigenvalue sigma_xx ************ -C 54 Eigenvector sigma_xx 0.9567 0.2775 0.0879 -C 54 Eigenvalue sigma_yy ************ -C 54 Eigenvector sigma_yy -0.0072 0.3245 -0.9458 -C 54 Eigenvalue sigma_zz ************ -C 54 Eigenvector sigma_zz -0.2910 0.9043 0.3125 - -C 54 Anisotropy: ************ - -============ -Atom: C 55 -============ -C 55 Coordinates -7.486 2.021 7.191 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 55 Eigenvalue sigma_xx ************ -C 55 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 55 Eigenvalue sigma_yy ************ -C 55 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 55 Eigenvalue sigma_zz ************ -C 55 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 55 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 55 Eigenvalue sigma_xx ************ -C 55 Eigenvector sigma_xx 0.9752 0.1922 -0.1100 -C 55 Eigenvalue sigma_yy ************ -C 55 Eigenvector sigma_yy -0.1783 0.9760 0.1248 -C 55 Eigenvalue sigma_zz ************ -C 55 Eigenvector sigma_zz -0.1313 0.1020 -0.9861 - -C 55 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0364 0.0073 0.0346 - 0.0078 0.0608 -0.0014 - 0.0614 -0.0074 0.0168 - -C 55 Isotropic: 0.0380 10^19kg m^-2 s^-2 A^-2 - -C 55 Eigenvalue sigma_xx -0.0231 -C 55 Eigenvector sigma_xx -0.6320 0.0970 0.7689 -C 55 Eigenvalue sigma_yy 0.0610 -C 55 Eigenvector sigma_yy 0.0984 -0.9741 0.2038 -C 55 Eigenvalue sigma_zz 0.0762 -C 55 Eigenvector sigma_zz 0.7687 0.2044 0.6061 - -C 55 Anisotropy: 0.0573 - - J-coupling Diamagnetic - - -0.0294 -0.0055 -0.0300 - 0.0011 -0.0424 -0.0015 - -0.0359 0.0035 -0.0046 - -C 55 Isotropic: -0.0255 10^19kg m^-2 s^-2 A^-2 - -C 55 Eigenvalue sigma_xx 0.0183 -C 55 Eigenvector sigma_xx -0.5690 0.0346 0.8216 -C 55 Eigenvalue sigma_yy -0.0423 -C 55 Eigenvector sigma_yy 0.0827 -0.9916 0.0990 -C 55 Eigenvalue sigma_zz -0.0524 -C 55 Eigenvector sigma_zz 0.8182 0.1243 0.5613 - -C 55 Anisotropy: -0.0404 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 55 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 55 Eigenvalue sigma_xx ************ -C 55 Eigenvector sigma_xx 0.9446 0.3050 -0.1214 -C 55 Eigenvalue sigma_yy ************ -C 55 Eigenvector sigma_yy -0.2447 0.4077 -0.8797 -C 55 Eigenvalue sigma_zz ************ -C 55 Eigenvector sigma_zz -0.2188 0.8607 0.4598 - -C 55 Anisotropy: ************ - -============ -Atom: C 56 -============ -C 56 Coordinates -6.183 2.125 6.739 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 56 Eigenvalue sigma_xx ************ -C 56 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 56 Eigenvalue sigma_yy ************ -C 56 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 56 Eigenvalue sigma_zz ************ -C 56 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 56 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 56 Eigenvalue sigma_xx ************ -C 56 Eigenvector sigma_xx 0.9440 0.3173 -0.0904 -C 56 Eigenvalue sigma_yy ************ -C 56 Eigenvector sigma_yy -0.2872 0.9251 0.2486 -C 56 Eigenvalue sigma_zz ************ -C 56 Eigenvector sigma_zz 0.1625 -0.2087 0.9644 - -C 56 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0266 0.0153 0.0312 - 0.0144 0.0461 -0.0074 - 0.0773 -0.0218 0.0070 - -C 56 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 - -C 56 Eigenvalue sigma_xx -0.0432 -C 56 Eigenvector sigma_xx -0.6277 0.2260 0.7450 -C 56 Eigenvalue sigma_yy 0.0507 -C 56 Eigenvector sigma_yy -0.0723 -0.9697 0.2332 -C 56 Eigenvalue sigma_zz 0.0721 -C 56 Eigenvector sigma_zz 0.7751 0.0925 0.6250 - -C 56 Anisotropy: 0.0684 - - J-coupling Diamagnetic - - -0.0238 -0.0065 -0.0279 - -0.0016 -0.0268 0.0020 - -0.0381 0.0079 0.0070 - -C 56 Isotropic: -0.0145 10^19kg m^-2 s^-2 A^-2 - -C 56 Eigenvalue sigma_xx -0.0274 -C 56 Eigenvector sigma_xx -0.0250 -0.9926 0.1186 -C 56 Eigenvalue sigma_yy 0.0287 -C 56 Eigenvector sigma_yy -0.5349 0.1135 0.8373 -C 56 Eigenvalue sigma_zz -0.0448 -C 56 Eigenvector sigma_zz 0.8446 0.0425 0.5338 - -C 56 Anisotropy: -0.0455 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 56 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 56 Eigenvalue sigma_xx ************ -C 56 Eigenvector sigma_xx -0.9205 -0.3780 0.0987 -C 56 Eigenvalue sigma_yy ************ -C 56 Eigenvector sigma_yy 0.3403 -0.6519 0.6777 -C 56 Eigenvalue sigma_zz ************ -C 56 Eigenvector sigma_zz -0.1918 0.6574 0.7287 - -C 56 Anisotropy: ************ - -============ -Atom: C 57 -============ -C 57 Coordinates -5.580 3.345 6.668 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 57 Eigenvalue sigma_xx ************ -C 57 Eigenvector sigma_xx 0.8426 0.5330 0.0772 -C 57 Eigenvalue sigma_yy ************ -C 57 Eigenvector sigma_yy -0.5177 0.7621 0.3888 -C 57 Eigenvalue sigma_zz ************ -C 57 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 57 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 57 Eigenvalue sigma_xx ************ -C 57 Eigenvector sigma_xx 0.8726 0.4877 0.0254 -C 57 Eigenvalue sigma_yy ************ -C 57 Eigenvector sigma_yy -0.4815 0.8505 0.2119 -C 57 Eigenvalue sigma_zz ************ -C 57 Eigenvector sigma_zz 0.0817 -0.1972 0.9770 - -C 57 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0478 0.0181 0.0221 - 0.0123 0.0314 -0.0126 - 0.0713 -0.0236 0.0178 - -C 57 Isotropic: 0.0323 10^19kg m^-2 s^-2 A^-2 - -C 57 Eigenvalue sigma_xx -0.0260 -C 57 Eigenvector sigma_xx -0.5496 0.3801 0.7439 -C 57 Eigenvalue sigma_yy 0.0410 -C 57 Eigenvector sigma_yy 0.1940 0.9242 -0.3289 -C 57 Eigenvalue sigma_zz 0.0819 -C 57 Eigenvector sigma_zz -0.8126 -0.0364 -0.5817 - -C 57 Anisotropy: 0.0744 - - J-coupling Diamagnetic - - -0.0391 -0.0042 -0.0217 - -0.0060 -0.0169 0.0097 - -0.0346 0.0082 -0.0031 - -C 57 Isotropic: -0.0197 10^19kg m^-2 s^-2 A^-2 - -C 57 Eigenvalue sigma_xx 0.0156 -C 57 Eigenvector sigma_xx -0.4581 0.3033 0.8355 -C 57 Eigenvalue sigma_yy -0.0202 -C 57 Eigenvector sigma_yy 0.1408 0.9529 -0.2687 -C 57 Eigenvalue sigma_zz -0.0545 -C 57 Eigenvector sigma_zz -0.8777 -0.0054 -0.4793 - -C 57 Anisotropy: -0.0522 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 57 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 57 Eigenvalue sigma_xx ************ -C 57 Eigenvector sigma_xx 0.8398 0.5397 -0.0591 -C 57 Eigenvalue sigma_yy ************ -C 57 Eigenvector sigma_yy -0.2690 0.3191 -0.9087 -C 57 Eigenvalue sigma_zz ************ -C 57 Eigenvector sigma_zz -0.4715 0.7791 0.4132 - -C 57 Anisotropy: ************ - -============ -Atom: C 58 -============ -C 58 Coordinates -6.257 4.484 7.055 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 58 Eigenvalue sigma_xx ************ -C 58 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 58 Eigenvalue sigma_yy ************ -C 58 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 58 Eigenvalue sigma_zz ************ -C 58 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 58 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 58 Eigenvalue sigma_xx ************ -C 58 Eigenvector sigma_xx 0.9046 0.4231 0.0518 -C 58 Eigenvalue sigma_yy ************ -C 58 Eigenvector sigma_yy -0.0479 0.2217 -0.9739 -C 58 Eigenvalue sigma_zz ************ -C 58 Eigenvector sigma_zz -0.4236 0.8785 0.2208 - -C 58 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0892 0.0064 0.0235 - 0.0041 0.0426 -0.0087 - 0.0592 -0.0057 0.0628 - -C 58 Isotropic: 0.0648 10^19kg m^-2 s^-2 A^-2 - -C 58 Eigenvalue sigma_xx 0.0274 -C 58 Eigenvector sigma_xx -0.5088 0.5054 0.6970 -C 58 Eigenvalue sigma_yy 0.0477 -C 58 Eigenvector sigma_yy 0.2980 0.8629 -0.4081 -C 58 Eigenvalue sigma_zz 0.1194 -C 58 Eigenvector sigma_zz 0.8077 -0.0001 0.5896 - -C 58 Anisotropy: 0.0818 - - J-coupling Diamagnetic - - -0.0596 -0.0021 -0.0230 - -0.0053 -0.0276 0.0079 - -0.0344 0.0031 -0.0274 - -C 58 Isotropic: -0.0382 10^19kg m^-2 s^-2 A^-2 - -C 58 Eigenvalue sigma_xx -0.0083 -C 58 Eigenvector sigma_xx -0.4797 0.3252 0.8150 -C 58 Eigenvalue sigma_yy -0.0298 -C 58 Eigenvector sigma_yy 0.1580 0.9456 -0.2843 -C 58 Eigenvalue sigma_zz -0.0765 -C 58 Eigenvector sigma_zz -0.8631 -0.0076 -0.5050 - -C 58 Anisotropy: -0.0574 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 58 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 58 Eigenvalue sigma_xx ************ -C 58 Eigenvector sigma_xx 0.1991 -0.3249 0.9245 -C 58 Eigenvalue sigma_yy ************ -C 58 Eigenvector sigma_yy -0.8703 -0.4924 0.0144 -C 58 Eigenvalue sigma_zz ************ -C 58 Eigenvector sigma_zz 0.4505 -0.8075 -0.3808 - -C 58 Anisotropy: ************ - -============ -Atom: C 59 -============ -C 59 Coordinates -12.256 6.829 11.598 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 59 Eigenvalue sigma_xx ************ -C 59 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 59 Eigenvalue sigma_yy ************ -C 59 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 59 Eigenvalue sigma_zz ************ -C 59 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 59 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 59 Eigenvalue sigma_xx ************ -C 59 Eigenvector sigma_xx -0.4040 -0.8473 -0.3446 -C 59 Eigenvalue sigma_yy ************ -C 59 Eigenvector sigma_yy -0.5844 0.5290 -0.6154 -C 59 Eigenvalue sigma_zz ************ -C 59 Eigenvector sigma_zz 0.7037 -0.0472 -0.7089 - -C 59 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0975 -0.0017 -0.0053 - -0.0140 0.0231 -0.0549 - -0.0425 -0.0328 -0.0550 - -C 59 Isotropic: 0.0219 10^19kg m^-2 s^-2 A^-2 - -C 59 Eigenvalue sigma_xx 0.0427 -C 59 Eigenvector sigma_xx -0.0427 0.9153 -0.4005 -C 59 Eigenvalue sigma_yy -0.0783 -C 59 Eigenvector sigma_yy 0.1409 0.4023 0.9046 -C 59 Eigenvalue sigma_zz 0.1012 -C 59 Eigenvector sigma_zz -0.9891 0.0178 0.1461 - -C 59 Anisotropy: 0.1190 - - J-coupling Diamagnetic - - -0.0628 0.0043 0.0054 - 0.0030 -0.0067 0.0301 - 0.0033 0.0278 0.0249 - -C 59 Isotropic: -0.0149 10^19kg m^-2 s^-2 A^-2 - -C 59 Eigenvalue sigma_xx -0.0239 -C 59 Eigenvector sigma_xx 0.0241 0.8587 -0.5119 -C 59 Eigenvalue sigma_yy 0.0424 -C 59 Eigenvector sigma_yy 0.0531 0.5103 0.8584 -C 59 Eigenvalue sigma_zz -0.0631 -C 59 Eigenvector sigma_zz -0.9983 0.0479 0.0333 - -C 59 Anisotropy: -0.0723 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 59 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 59 Eigenvalue sigma_xx ************ -C 59 Eigenvector sigma_xx -0.4862 -0.7883 -0.3772 -C 59 Eigenvalue sigma_yy ************ -C 59 Eigenvector sigma_yy 0.1586 -0.5040 0.8490 -C 59 Eigenvalue sigma_zz ************ -C 59 Eigenvector sigma_zz -0.8594 0.3529 0.3700 - -C 59 Anisotropy: ************ - -============ -Atom: C 60 -============ -C 60 Coordinates -13.586 4.400 10.898 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 60 Eigenvalue sigma_xx ************ -C 60 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 60 Eigenvalue sigma_yy ************ -C 60 Eigenvector sigma_yy -0.5175 0.7623 0.3888 -C 60 Eigenvalue sigma_zz ************ -C 60 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 60 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 60 Eigenvalue sigma_xx ************ -C 60 Eigenvector sigma_xx -0.6750 0.6280 0.3874 -C 60 Eigenvalue sigma_yy ************ -C 60 Eigenvector sigma_yy 0.6884 0.7249 0.0244 -C 60 Eigenvalue sigma_zz ************ -C 60 Eigenvector sigma_zz 0.2655 -0.2832 0.9216 - -C 60 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1406 0.0101 -0.0305 - 0.0016 0.0446 0.0143 - -0.0511 0.0357 0.0545 - -C 60 Isotropic: 0.0799 10^19kg m^-2 s^-2 A^-2 - -C 60 Eigenvalue sigma_xx 0.0157 -C 60 Eigenvector sigma_xx 0.2607 -0.6625 0.7023 -C 60 Eigenvalue sigma_yy 0.0669 -C 60 Eigenvector sigma_yy 0.2749 0.7483 0.6038 -C 60 Eigenvalue sigma_zz 0.1570 -C 60 Eigenvector sigma_zz -0.9255 0.0356 0.3771 - -C 60 Anisotropy: 0.1157 - - J-coupling Diamagnetic - - -0.0779 0.0056 0.0158 - -0.0024 -0.0131 -0.0052 - 0.0181 -0.0061 -0.0210 - -C 60 Isotropic: -0.0373 10^19kg m^-2 s^-2 A^-2 - -C 60 Eigenvalue sigma_xx -0.0093 -C 60 Eigenvector sigma_xx -0.1227 0.8100 -0.5734 -C 60 Eigenvalue sigma_yy -0.0200 -C 60 Eigenvector sigma_yy 0.2420 0.5847 0.7743 -C 60 Eigenvalue sigma_zz -0.0827 -C 60 Eigenvector sigma_zz 0.9625 -0.0438 -0.2678 - -C 60 Anisotropy: -0.0680 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 60 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 60 Eigenvalue sigma_xx ************ -C 60 Eigenvector sigma_xx 0.8534 0.5104 0.1061 -C 60 Eigenvalue sigma_yy ************ -C 60 Eigenvector sigma_yy -0.1177 0.3869 -0.9146 -C 60 Eigenvalue sigma_zz ************ -C 60 Eigenvector sigma_zz -0.5078 0.7680 0.3902 - -C 60 Anisotropy: ************ - -============ -Atom: C 61 -============ -C 61 Coordinates -13.408 6.508 8.998 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 61 Eigenvalue sigma_xx ************ -C 61 Eigenvector sigma_xx 0.8738 0.4831 0.0561 -C 61 Eigenvalue sigma_yy ************ -C 61 Eigenvector sigma_yy -0.4648 0.7954 0.3890 -C 61 Eigenvalue sigma_zz ************ -C 61 Eigenvector sigma_zz 0.1433 -0.3659 0.9195 - -C 61 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 61 Eigenvalue sigma_xx ************ -C 61 Eigenvector sigma_xx -0.6246 -0.7363 -0.2603 -C 61 Eigenvalue sigma_yy ************ -C 61 Eigenvector sigma_yy 0.6456 -0.6743 0.3584 -C 61 Eigenvalue sigma_zz ************ -C 61 Eigenvector sigma_zz -0.4395 0.0558 0.8965 - -C 61 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1284 -0.0036 -0.0199 - -0.0057 0.1124 -0.0145 - -0.0231 -0.0113 0.0012 - -C 61 Isotropic: 0.0807 10^19kg m^-2 s^-2 A^-2 - -C 61 Eigenvalue sigma_xx -0.0039 -C 61 Eigenvector sigma_xx 0.1631 0.1154 0.9798 -C 61 Eigenvalue sigma_yy 0.1136 -C 61 Eigenvector sigma_yy 0.1135 0.9844 -0.1348 -C 61 Eigenvalue sigma_zz 0.1322 -C 61 Eigenvector sigma_zz -0.9801 0.1332 0.1475 - -C 61 Anisotropy: 0.0773 - - J-coupling Diamagnetic - - -0.0712 0.0016 0.0153 - 0.0023 -0.0599 0.0008 - 0.0094 0.0093 -0.0022 - -C 61 Isotropic: -0.0444 10^19kg m^-2 s^-2 A^-2 - -C 61 Eigenvalue sigma_xx 0.0004 -C 61 Eigenvector sigma_xx 0.1719 0.0881 0.9812 -C 61 Eigenvalue sigma_yy -0.0602 -C 61 Eigenvector sigma_yy 0.0604 0.9932 -0.0997 -C 61 Eigenvalue sigma_zz -0.0735 -C 61 Eigenvector sigma_zz -0.9833 0.0764 0.1654 - -C 61 Anisotropy: -0.0435 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 61 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 61 Eigenvalue sigma_xx ************ -C 61 Eigenvector sigma_xx -0.6300 -0.7316 -0.2605 -C 61 Eigenvalue sigma_yy ************ -C 61 Eigenvector sigma_yy -0.4777 0.6295 -0.6128 -C 61 Eigenvalue sigma_zz ************ -C 61 Eigenvector sigma_zz 0.6123 -0.2616 -0.7461 - -C 61 Anisotropy: ************ - -============ -Atom: C 62 -============ -C 62 Coordinates -12.753 7.257 8.046 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 62 Eigenvalue sigma_xx ************ -C 62 Eigenvector sigma_xx 0.8423 0.5334 0.0773 -C 62 Eigenvalue sigma_yy ************ -C 62 Eigenvector sigma_yy -0.5181 0.7618 0.3888 -C 62 Eigenvalue sigma_zz ************ -C 62 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 62 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 62 Eigenvalue sigma_xx ************ -C 62 Eigenvector sigma_xx -0.6433 -0.6949 -0.3213 -C 62 Eigenvalue sigma_yy ************ -C 62 Eigenvector sigma_yy 0.7624 -0.6199 -0.1856 -C 62 Eigenvalue sigma_zz ************ -C 62 Eigenvector sigma_zz 0.0702 0.3644 -0.9286 - -C 62 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0704 -0.0054 -0.0050 - -0.0097 0.0698 -0.0021 - -0.0133 0.0012 0.0028 - -C 62 Isotropic: 0.0477 10^19kg m^-2 s^-2 A^-2 - -C 62 Eigenvalue sigma_xx 0.0016 -C 62 Eigenvector sigma_xx 0.1343 0.0216 0.9907 -C 62 Eigenvalue sigma_yy 0.0633 -C 62 Eigenvector sigma_yy 0.6567 0.7467 -0.1053 -C 62 Eigenvalue sigma_zz 0.0782 -C 62 Eigenvector sigma_zz -0.7421 0.6648 0.0861 - -C 62 Anisotropy: 0.0457 - - J-coupling Diamagnetic - - -0.0494 -0.0005 0.0108 - 0.0000 -0.0522 -0.0009 - 0.0066 0.0040 -0.0037 - -C 62 Isotropic: -0.0351 10^19kg m^-2 s^-2 A^-2 - -C 62 Eigenvalue sigma_xx -0.0020 -C 62 Eigenvector sigma_xx 0.1797 0.0296 0.9833 -C 62 Eigenvalue sigma_yy -0.0508 -C 62 Eigenvector sigma_yy 0.9191 -0.3614 -0.1571 -C 62 Eigenvalue sigma_zz -0.0524 -C 62 Eigenvector sigma_zz 0.3507 0.9320 -0.0921 - -C 62 Anisotropy: -0.0260 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 62 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 62 Eigenvalue sigma_xx ************ -C 62 Eigenvector sigma_xx -0.7127 -0.5393 -0.4486 -C 62 Eigenvalue sigma_yy ************ -C 62 Eigenvector sigma_yy -0.0282 -0.6170 0.7864 -C 62 Eigenvalue sigma_zz ************ -C 62 Eigenvector sigma_zz -0.7009 0.5731 0.4246 - -C 62 Anisotropy: ************ - -============ -Atom: C 63 -============ -C 63 Coordinates -14.773 6.458 8.955 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 63 Eigenvalue sigma_xx ************ -C 63 Eigenvector sigma_xx 0.8421 0.5338 0.0775 -C 63 Eigenvalue sigma_yy ************ -C 63 Eigenvector sigma_yy -0.5185 0.7615 0.3888 -C 63 Eigenvalue sigma_zz ************ -C 63 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 63 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 63 Eigenvalue sigma_xx ************ -C 63 Eigenvector sigma_xx -0.9146 -0.3962 -0.0806 -C 63 Eigenvalue sigma_yy ************ -C 63 Eigenvector sigma_yy 0.0566 -0.3228 0.9448 -C 63 Eigenvalue sigma_zz ************ -C 63 Eigenvector sigma_zz -0.4003 0.8596 0.3177 - -C 63 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1271 0.0002 -0.0378 - -0.0058 0.1134 -0.0143 - -0.0444 -0.0126 0.0139 - -C 63 Isotropic: 0.0848 10^19kg m^-2 s^-2 A^-2 - -C 63 Eigenvalue sigma_xx -0.0011 -C 63 Eigenvector sigma_xx 0.3055 0.1184 0.9448 -C 63 Eigenvalue sigma_yy 0.1149 -C 63 Eigenvector sigma_yy -0.0912 0.9913 -0.0947 -C 63 Eigenvalue sigma_zz 0.1406 -C 63 Eigenvector sigma_zz -0.9478 -0.0573 0.3136 - -C 63 Anisotropy: 0.0837 - - J-coupling Diamagnetic - - -0.0698 0.0034 0.0287 - 0.0023 -0.0638 0.0007 - 0.0216 0.0059 -0.0100 - -C 63 Isotropic: -0.0479 10^19kg m^-2 s^-2 A^-2 - -C 63 Eigenvalue sigma_xx -0.0006 -C 63 Eigenvector sigma_xx 0.3427 0.0638 0.9373 -C 63 Eigenvalue sigma_yy -0.0639 -C 63 Eigenvector sigma_yy 0.0736 0.9928 -0.0944 -C 63 Eigenvalue sigma_zz -0.0791 -C 63 Eigenvector sigma_zz -0.9366 0.1013 0.3355 - -C 63 Anisotropy: -0.0469 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 63 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 63 Eigenvalue sigma_xx ************ -C 63 Eigenvector sigma_xx 0.8871 0.2964 0.3540 -C 63 Eigenvalue sigma_yy ************ -C 63 Eigenvector sigma_yy 0.1746 0.4944 -0.8515 -C 63 Eigenvalue sigma_zz ************ -C 63 Eigenvector sigma_zz -0.4274 0.8171 0.3868 - -C 63 Anisotropy: ************ - -============ -Atom: C 64 -============ -C 64 Coordinates -15.491 7.145 8.018 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 64 Eigenvalue sigma_xx ************ -C 64 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 64 Eigenvalue sigma_yy ************ -C 64 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 64 Eigenvalue sigma_zz ************ -C 64 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 64 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 64 Eigenvalue sigma_xx ************ -C 64 Eigenvector sigma_xx 0.8687 0.4851 0.1001 -C 64 Eigenvalue sigma_yy ************ -C 64 Eigenvector sigma_yy -0.0859 0.3466 -0.9341 -C 64 Eigenvalue sigma_zz ************ -C 64 Eigenvector sigma_zz -0.4878 0.8029 0.3428 - -C 64 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0817 0.0128 -0.0617 - -0.0050 0.1112 -0.0102 - -0.0566 0.0168 0.0220 - -C 64 Isotropic: 0.0716 10^19kg m^-2 s^-2 A^-2 - -C 64 Eigenvalue sigma_xx -0.0146 -C 64 Eigenvector sigma_xx 0.5242 -0.0385 0.8507 -C 64 Eigenvalue sigma_yy 0.1110 -C 64 Eigenvector sigma_yy 0.1672 -0.9749 -0.1471 -C 64 Eigenvalue sigma_zz 0.1184 -C 64 Eigenvector sigma_zz 0.8350 0.2193 -0.5046 - -C 64 Anisotropy: 0.0702 - - J-coupling Diamagnetic - - -0.0576 -0.0032 0.0348 - -0.0018 -0.0679 -0.0033 - 0.0320 -0.0037 -0.0180 - -C 64 Isotropic: -0.0479 10^19kg m^-2 s^-2 A^-2 - -C 64 Eigenvalue sigma_xx 0.0013 -C 64 Eigenvector sigma_xx 0.4943 -0.0621 0.8671 -C 64 Eigenvalue sigma_yy -0.0681 -C 64 Eigenvector sigma_yy 0.0167 -0.9966 -0.0809 -C 64 Eigenvalue sigma_zz -0.0767 -C 64 Eigenvector sigma_zz 0.8691 0.0545 -0.4916 - -C 64 Anisotropy: -0.0433 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 64 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 64 Eigenvalue sigma_xx ************ -C 64 Eigenvector sigma_xx 0.8493 0.5251 0.0539 -C 64 Eigenvalue sigma_yy ************ -C 64 Eigenvector sigma_yy 0.1609 -0.3547 0.9210 -C 64 Eigenvalue sigma_zz ************ -C 64 Eigenvector sigma_zz 0.5028 -0.7736 -0.3857 - -C 64 Anisotropy: ************ - -============ -Atom: C 65 -============ -C 65 Coordinates -14.842 7.895 7.073 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 65 Eigenvalue sigma_xx ************ -C 65 Eigenvector sigma_xx 0.8415 0.5345 0.0779 -C 65 Eigenvalue sigma_yy ************ -C 65 Eigenvector sigma_yy -0.5193 0.7610 0.3888 -C 65 Eigenvalue sigma_zz ************ -C 65 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 65 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 65 Eigenvalue sigma_xx ************ -C 65 Eigenvector sigma_xx 0.8937 0.4448 0.0594 -C 65 Eigenvalue sigma_yy ************ -C 65 Eigenvector sigma_yy -0.0924 0.3119 -0.9456 -C 65 Eigenvalue sigma_zz ************ -C 65 Eigenvector sigma_zz -0.4392 0.8395 0.3199 - -C 65 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0561 0.0101 -0.0521 - -0.0012 0.0993 -0.0031 - -0.0545 0.0120 0.0261 - -C 65 Isotropic: 0.0605 10^19kg m^-2 s^-2 A^-2 - -C 65 Eigenvalue sigma_xx -0.0146 -C 65 Eigenvector sigma_xx 0.6033 -0.0547 0.7956 -C 65 Eigenvalue sigma_yy 0.0962 -C 65 Eigenvector sigma_yy -0.7627 0.2520 0.5957 -C 65 Eigenvalue sigma_zz 0.0999 -C 65 Eigenvector sigma_zz -0.2331 -0.9662 0.1103 - -C 65 Anisotropy: 0.0591 - - J-coupling Diamagnetic - - -0.0407 -0.0061 0.0348 - -0.0044 -0.0651 -0.0028 - 0.0353 -0.0050 -0.0199 - -C 65 Isotropic: -0.0419 10^19kg m^-2 s^-2 A^-2 - -C 65 Eigenvalue sigma_xx 0.0068 -C 65 Eigenvector sigma_xx 0.5976 -0.0868 0.7971 -C 65 Eigenvalue sigma_yy -0.0643 -C 65 Eigenvector sigma_yy -0.4306 0.8038 0.4104 -C 65 Eigenvalue sigma_zz -0.0682 -C 65 Eigenvector sigma_zz -0.6763 -0.5885 0.4430 - -C 65 Anisotropy: -0.0395 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 65 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 65 Eigenvalue sigma_xx ************ -C 65 Eigenvector sigma_xx 0.8911 0.4477 0.0737 -C 65 Eigenvalue sigma_yy ************ -C 65 Eigenvector sigma_yy -0.0967 0.3460 -0.9332 -C 65 Eigenvalue sigma_zz ************ -C 65 Eigenvector sigma_zz -0.4433 0.8245 0.3517 - -C 65 Anisotropy: ************ - -============ -Atom: C 66 -============ -C 66 Coordinates -13.486 7.948 7.091 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 66 Eigenvalue sigma_xx ************ -C 66 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -C 66 Eigenvalue sigma_yy ************ -C 66 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -C 66 Eigenvalue sigma_zz ************ -C 66 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 66 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 66 Eigenvalue sigma_xx ************ -C 66 Eigenvector sigma_xx 0.5263 0.8087 0.2625 -C 66 Eigenvalue sigma_yy ************ -C 66 Eigenvector sigma_yy 0.1350 -0.3843 0.9133 -C 66 Eigenvalue sigma_zz ************ -C 66 Eigenvector sigma_zz -0.8395 0.4452 0.3115 - -C 66 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0435 0.0002 -0.0221 - -0.0035 0.0681 -0.0053 - -0.0239 0.0023 0.0121 - -C 66 Isotropic: 0.0412 10^19kg m^-2 s^-2 A^-2 - -C 66 Eigenvalue sigma_xx 0.0000 -C 66 Eigenvector sigma_xx 0.4669 0.0304 0.8838 -C 66 Eigenvalue sigma_yy 0.0556 -C 66 Eigenvector sigma_yy 0.8818 0.0595 -0.4679 -C 66 Eigenvalue sigma_zz 0.0682 -C 66 Eigenvector sigma_zz -0.0668 0.9978 0.0010 - -C 66 Anisotropy: 0.0404 - - J-coupling Diamagnetic - - -0.0345 -0.0021 0.0188 - -0.0030 -0.0523 -0.0004 - 0.0196 -0.0005 -0.0122 - -C 66 Isotropic: -0.0330 10^19kg m^-2 s^-2 A^-2 - -C 66 Eigenvalue sigma_xx -0.0011 -C 66 Eigenvector sigma_xx 0.4996 -0.0325 0.8657 -C 66 Eigenvalue sigma_yy -0.0450 -C 66 Eigenvector sigma_yy -0.8321 0.2601 0.4899 -C 66 Eigenvalue sigma_zz -0.0528 -C 66 Eigenvector sigma_zz -0.2410 -0.9650 0.1029 - -C 66 Anisotropy: -0.0298 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 66 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 66 Eigenvalue sigma_xx ************ -C 66 Eigenvector sigma_xx 0.5777 0.7718 0.2655 -C 66 Eigenvalue sigma_yy ************ -C 66 Eigenvector sigma_yy -0.1205 0.4024 -0.9075 -C 66 Eigenvalue sigma_zz ************ -C 66 Eigenvector sigma_zz -0.8073 0.4923 0.3255 - -C 66 Anisotropy: ************ - -============ -Atom: C 67 -============ -C 67 Coordinates -13.745 3.222 10.186 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 67 Eigenvalue sigma_xx ************ -C 67 Eigenvector sigma_xx 0.8431 0.5322 0.0768 -C 67 Eigenvalue sigma_yy ************ -C 67 Eigenvector sigma_yy -0.5168 0.7627 0.3888 -C 67 Eigenvalue sigma_zz ************ -C 67 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 67 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 67 Eigenvalue sigma_xx ************ -C 67 Eigenvector sigma_xx 0.9851 -0.0120 -0.1713 -C 67 Eigenvalue sigma_yy ************ -C 67 Eigenvector sigma_yy 0.0625 0.9541 0.2930 -C 67 Eigenvalue sigma_zz ************ -C 67 Eigenvector sigma_zz 0.1599 -0.2994 0.9406 - -C 67 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1036 0.0026 -0.0334 - 0.0006 0.0645 0.0144 - -0.0547 0.0344 0.0042 - -C 67 Isotropic: 0.0574 10^19kg m^-2 s^-2 A^-2 - -C 67 Eigenvalue sigma_xx -0.0190 -C 67 Eigenvector sigma_xx 0.3286 -0.2702 0.9050 -C 67 Eigenvalue sigma_yy 0.0701 -C 67 Eigenvector sigma_yy 0.2224 0.9534 0.2039 -C 67 Eigenvalue sigma_zz 0.1213 -C 67 Eigenvector sigma_zz -0.9179 0.1343 0.3734 - -C 67 Anisotropy: 0.0958 - - J-coupling Diamagnetic - - -0.0624 0.0023 0.0161 - -0.0019 -0.0349 -0.0046 - 0.0205 -0.0147 0.0024 - -C 67 Isotropic: -0.0316 10^19kg m^-2 s^-2 A^-2 - -C 67 Eigenvalue sigma_xx 0.0092 -C 67 Eigenvector sigma_xx 0.2420 -0.2069 0.9479 -C 67 Eigenvalue sigma_yy -0.0366 -C 67 Eigenvector sigma_yy 0.1336 0.9748 0.1787 -C 67 Eigenvalue sigma_zz -0.0674 -C 67 Eigenvector sigma_zz -0.9610 0.0834 0.2636 - -C 67 Anisotropy: -0.0537 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 67 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 67 Eigenvalue sigma_xx ************ -C 67 Eigenvector sigma_xx 0.9222 0.3474 -0.1699 -C 67 Eigenvalue sigma_yy ************ -C 67 Eigenvector sigma_yy -0.3106 0.4035 -0.8607 -C 67 Eigenvalue sigma_zz ************ -C 67 Eigenvector sigma_zz -0.2305 0.8465 0.4799 - -C 67 Anisotropy: ************ - -============ -Atom: C 68 -============ -C 68 Coordinates -14.353 4.594 12.028 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 68 Eigenvalue sigma_xx ************ -C 68 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -C 68 Eigenvalue sigma_yy ************ -C 68 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 68 Eigenvalue sigma_zz ************ -C 68 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 68 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 68 Eigenvalue sigma_xx ************ -C 68 Eigenvector sigma_xx -0.9332 -0.3189 -0.1657 -C 68 Eigenvalue sigma_yy ************ -C 68 Eigenvector sigma_yy 0.3589 -0.8039 -0.4743 -C 68 Eigenvalue sigma_zz ************ -C 68 Eigenvector sigma_zz -0.0181 0.5020 -0.8647 - -C 68 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1712 0.0143 -0.0506 - 0.0025 0.0261 0.0178 - -0.0748 0.0293 0.1171 - -C 68 Isotropic: 0.1048 10^19kg m^-2 s^-2 A^-2 - -C 68 Eigenvalue sigma_xx 0.0161 -C 68 Eigenvector sigma_xx -0.1832 0.9263 -0.3293 -C 68 Eigenvalue sigma_yy 0.0857 -C 68 Eigenvector sigma_yy -0.5240 -0.3755 -0.7645 -C 68 Eigenvalue sigma_zz 0.2126 -C 68 Eigenvector sigma_zz -0.8318 0.0325 0.5542 - -C 68 Anisotropy: 0.1618 - - J-coupling Diamagnetic - - -0.0761 0.0059 0.0249 - -0.0056 0.0099 -0.0070 - 0.0264 -0.0019 -0.0404 - -C 68 Isotropic: -0.0355 10^19kg m^-2 s^-2 A^-2 - -C 68 Eigenvalue sigma_xx 0.0103 -C 68 Eigenvector sigma_xx -0.0278 0.9945 -0.1005 -C 68 Eigenvalue sigma_yy -0.0274 -C 68 Eigenvector sigma_yy -0.4639 -0.1019 -0.8800 -C 68 Eigenvalue sigma_zz -0.0896 -C 68 Eigenvector sigma_zz -0.8854 0.0221 0.4642 - -C 68 Anisotropy: -0.0811 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 68 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 68 Eigenvalue sigma_xx ************ -C 68 Eigenvector sigma_xx -0.8536 -0.5164 0.0678 -C 68 Eigenvalue sigma_yy ************ -C 68 Eigenvector sigma_yy 0.2575 -0.3052 0.9168 -C 68 Eigenvalue sigma_zz ************ -C 68 Eigenvector sigma_zz 0.4528 -0.8001 -0.3935 - -C 68 Anisotropy: ************ - -============ -Atom: C 69 -============ -C 69 Coordinates -15.278 3.653 12.426 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 69 Eigenvalue sigma_xx ************ -C 69 Eigenvector sigma_xx 0.8450 0.5293 0.0756 -C 69 Eigenvalue sigma_yy ************ -C 69 Eigenvector sigma_yy -0.5138 0.7647 0.3889 -C 69 Eigenvalue sigma_zz ************ -C 69 Eigenvector sigma_zz 0.1481 -0.3674 0.9182 - -C 69 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 69 Eigenvalue sigma_xx ************ -C 69 Eigenvector sigma_xx 0.9795 0.1975 -0.0393 -C 69 Eigenvalue sigma_yy ************ -C 69 Eigenvector sigma_yy -0.1616 0.8874 0.4317 -C 69 Eigenvalue sigma_zz ************ -C 69 Eigenvector sigma_zz 0.1201 -0.4165 0.9012 - -C 69 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0754 0.0227 -0.0659 - 0.0103 0.0414 0.0307 - -0.0897 0.0466 0.0645 - -C 69 Isotropic: 0.0604 10^19kg m^-2 s^-2 A^-2 - -C 69 Eigenvalue sigma_xx -0.0302 -C 69 Eigenvector sigma_xx -0.5657 0.4888 -0.6641 -C 69 Eigenvalue sigma_yy 0.0615 -C 69 Eigenvector sigma_yy 0.4379 0.8605 0.2604 -C 69 Eigenvalue sigma_zz 0.1500 -C 69 Eigenvector sigma_zz -0.6987 0.1435 0.7008 - -C 69 Anisotropy: 0.1344 - - J-coupling Diamagnetic - - -0.0366 -0.0087 0.0339 - -0.0113 0.0006 -0.0125 - 0.0350 -0.0114 -0.0218 - -C 69 Isotropic: -0.0193 10^19kg m^-2 s^-2 A^-2 - -C 69 Eigenvalue sigma_xx -0.0125 -C 69 Eigenvector sigma_xx -0.4007 -0.7660 -0.5026 -C 69 Eigenvalue sigma_yy 0.0192 -C 69 Eigenvector sigma_yy -0.4831 0.6428 -0.5945 -C 69 Eigenvalue sigma_zz -0.0644 -C 69 Eigenvector sigma_zz 0.7785 0.0046 -0.6276 - -C 69 Anisotropy: -0.0678 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 69 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 69 Eigenvalue sigma_xx ************ -C 69 Eigenvector sigma_xx 0.9693 0.2459 -0.0076 -C 69 Eigenvalue sigma_yy ************ -C 69 Eigenvector sigma_yy -0.2149 0.8611 0.4608 -C 69 Eigenvalue sigma_zz ************ -C 69 Eigenvector sigma_zz 0.1198 -0.4450 0.8875 - -C 69 Anisotropy: ************ - -============ -Atom: C 70 -============ -C 70 Coordinates -15.435 2.498 11.673 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 70 Eigenvalue sigma_xx ************ -C 70 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 70 Eigenvalue sigma_yy ************ -C 70 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 70 Eigenvalue sigma_zz ************ -C 70 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 70 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 70 Eigenvalue sigma_xx ************ -C 70 Eigenvector sigma_xx 0.9889 0.0979 -0.1118 -C 70 Eigenvalue sigma_yy ************ -C 70 Eigenvector sigma_yy -0.0519 0.9322 0.3581 -C 70 Eigenvalue sigma_zz ************ -C 70 Eigenvector sigma_zz 0.1393 -0.3483 0.9270 - -C 70 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0685 0.0248 -0.0673 - 0.0164 0.0828 0.0236 - -0.0886 0.0498 0.0245 - -C 70 Isotropic: 0.0586 10^19kg m^-2 s^-2 A^-2 - -C 70 Eigenvalue sigma_xx -0.0478 -C 70 Eigenvector sigma_xx 0.5669 -0.3045 0.7654 -C 70 Eigenvalue sigma_yy 0.0952 -C 70 Eigenvector sigma_yy -0.3138 -0.9389 -0.1410 -C 70 Eigenvalue sigma_zz 0.1284 -C 70 Eigenvector sigma_zz 0.7616 -0.1603 -0.6279 - -C 70 Anisotropy: 0.1048 - - J-coupling Diamagnetic - - -0.0286 -0.0120 0.0384 - -0.0054 -0.0245 -0.0064 - 0.0390 -0.0170 -0.0009 - -C 70 Isotropic: -0.0180 10^19kg m^-2 s^-2 A^-2 - -C 70 Eigenvalue sigma_xx -0.0283 -C 70 Eigenvector sigma_xx -0.1378 -0.9663 -0.2172 -C 70 Eigenvalue sigma_yy 0.0303 -C 70 Eigenvector sigma_yy 0.5574 -0.2569 0.7895 -C 70 Eigenvalue sigma_zz -0.0559 -C 70 Eigenvector sigma_zz 0.8187 0.0122 -0.5740 - -C 70 Anisotropy: -0.0568 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 70 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 70 Eigenvalue sigma_xx ************ -C 70 Eigenvector sigma_xx -0.6241 -0.7553 -0.2001 -C 70 Eigenvalue sigma_yy ************ -C 70 Eigenvector sigma_yy 0.7676 -0.5448 -0.3376 -C 70 Eigenvalue sigma_zz ************ -C 70 Eigenvector sigma_zz 0.1459 -0.3643 0.9198 - -C 70 Anisotropy: ************ - -============ -Atom: C 71 -============ -C 71 Coordinates -14.668 2.271 10.575 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 71 Eigenvalue sigma_xx ************ -C 71 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 71 Eigenvalue sigma_yy ************ -C 71 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -C 71 Eigenvalue sigma_zz ************ -C 71 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 71 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 71 Eigenvalue sigma_xx ************ -C 71 Eigenvector sigma_xx -0.9244 0.2062 0.3210 -C 71 Eigenvalue sigma_yy ************ -C 71 Eigenvector sigma_yy 0.2138 0.9768 -0.0116 -C 71 Eigenvalue sigma_zz ************ -C 71 Eigenvector sigma_zz 0.3160 -0.0579 0.9470 - -C 71 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0817 0.0108 -0.0440 - 0.0038 0.0841 0.0171 - -0.0703 0.0403 -0.0067 - -C 71 Isotropic: 0.0530 10^19kg m^-2 s^-2 A^-2 - -C 71 Eigenvalue sigma_xx -0.0414 -C 71 Eigenvector sigma_xx 0.4211 -0.2253 0.8786 -C 71 Eigenvalue sigma_yy 0.0891 -C 71 Eigenvector sigma_yy -0.3453 -0.9356 -0.0744 -C 71 Eigenvalue sigma_zz 0.1115 -C 71 Eigenvector sigma_zz 0.8387 -0.2720 -0.4718 - -C 71 Anisotropy: 0.0877 - - J-coupling Diamagnetic - - -0.0465 -0.0038 0.0283 - -0.0016 -0.0383 -0.0019 - 0.0325 -0.0169 0.0120 - -C 71 Isotropic: -0.0243 10^19kg m^-2 s^-2 A^-2 - -C 71 Eigenvalue sigma_xx 0.0263 -C 71 Eigenvector sigma_xx 0.3855 -0.1478 0.9108 -C 71 Eigenvalue sigma_yy -0.0397 -C 71 Eigenvector sigma_yy -0.1135 -0.9872 -0.1121 -C 71 Eigenvalue sigma_zz -0.0595 -C 71 Eigenvector sigma_zz 0.9157 -0.0602 -0.3973 - -C 71 Anisotropy: -0.0528 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 71 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 71 Eigenvalue sigma_xx ************ -C 71 Eigenvector sigma_xx -0.9194 0.2283 0.3202 -C 71 Eigenvalue sigma_yy ************ -C 71 Eigenvector sigma_yy 0.2496 0.9680 0.0265 -C 71 Eigenvalue sigma_zz ************ -C 71 Eigenvector sigma_zz 0.3039 -0.1043 0.9470 - -C 71 Anisotropy: ************ - -============ -Atom: C 72 -============ -C 72 Coordinates -11.311 6.575 12.558 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 72 Eigenvalue sigma_xx ************ -C 72 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -C 72 Eigenvalue sigma_yy ************ -C 72 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -C 72 Eigenvalue sigma_zz ************ -C 72 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 72 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 72 Eigenvalue sigma_xx ************ -C 72 Eigenvector sigma_xx -0.3378 -0.2449 0.9088 -C 72 Eigenvalue sigma_yy ************ -C 72 Eigenvector sigma_yy -0.1381 -0.9422 -0.3052 -C 72 Eigenvalue sigma_zz ************ -C 72 Eigenvector sigma_zz 0.9310 -0.2286 0.2845 - -C 72 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0935 0.0079 0.0321 - -0.0012 -0.0335 -0.0693 - -0.0179 -0.0434 -0.0545 - -C 72 Isotropic: 0.0019 10^19kg m^-2 s^-2 A^-2 - -C 72 Eigenvalue sigma_xx 0.0133 -C 72 Eigenvector sigma_xx 0.0242 0.7700 -0.6376 -C 72 Eigenvalue sigma_yy 0.0939 -C 72 Eigenvector sigma_yy -0.9989 -0.0063 -0.0456 -C 72 Eigenvalue sigma_zz -0.1016 -C 72 Eigenvector sigma_zz -0.0392 0.6381 0.7690 - -C 72 Anisotropy: -0.1551 - - J-coupling Diamagnetic - - -0.0540 -0.0106 -0.0193 - -0.0051 0.0306 0.0422 - -0.0110 0.0295 0.0168 - -C 72 Isotropic: -0.0022 10^19kg m^-2 s^-2 A^-2 - -C 72 Eigenvalue sigma_xx -0.0118 -C 72 Eigenvector sigma_xx -0.1450 -0.6538 0.7427 -C 72 Eigenvalue sigma_yy -0.0571 -C 72 Eigenvector sigma_yy 0.9803 0.0069 0.1975 -C 72 Eigenvalue sigma_zz 0.0623 -C 72 Eigenvector sigma_zz -0.1343 0.7566 0.6399 - -C 72 Anisotropy: 0.0968 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 72 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 72 Eigenvalue sigma_xx ************ -C 72 Eigenvector sigma_xx 0.0446 -0.2504 0.9671 -C 72 Eigenvalue sigma_yy ************ -C 72 Eigenvector sigma_yy 0.2149 0.9478 0.2355 -C 72 Eigenvalue sigma_zz ************ -C 72 Eigenvector sigma_zz -0.9756 0.1974 0.0960 - -C 72 Anisotropy: ************ - -============ -Atom: C 73 -============ -C 73 Coordinates -13.054 7.941 11.735 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 73 Eigenvalue sigma_xx ************ -C 73 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -C 73 Eigenvalue sigma_yy ************ -C 73 Eigenvector sigma_yy -0.5167 0.7628 0.3888 -C 73 Eigenvalue sigma_zz ************ -C 73 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 73 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 73 Eigenvalue sigma_xx ************ -C 73 Eigenvector sigma_xx 0.3686 -0.5370 0.7587 -C 73 Eigenvalue sigma_yy ************ -C 73 Eigenvector sigma_yy -0.3908 -0.8301 -0.3977 -C 73 Eigenvalue sigma_zz ************ -C 73 Eigenvector sigma_zz 0.8434 -0.1500 -0.5159 - -C 73 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0925 -0.0073 -0.0355 - -0.0275 0.0568 -0.0619 - -0.0867 -0.0275 -0.0945 - -C 73 Isotropic: 0.0183 10^19kg m^-2 s^-2 A^-2 - -C 73 Eigenvalue sigma_xx 0.0690 -C 73 Eigenvector sigma_xx 0.0144 0.9631 -0.2688 -C 73 Eigenvalue sigma_yy 0.1111 -C 73 Eigenvector sigma_yy 0.9599 -0.0886 -0.2661 -C 73 Eigenvalue sigma_zz -0.1252 -C 73 Eigenvector sigma_zz 0.2801 0.2542 0.9257 - -C 73 Anisotropy: -0.2153 - - J-coupling Diamagnetic - - -0.0508 0.0129 0.0293 - 0.0076 -0.0215 0.0244 - 0.0211 0.0291 0.0520 - -C 73 Isotropic: -0.0068 10^19kg m^-2 s^-2 A^-2 - -C 73 Eigenvalue sigma_xx -0.0301 -C 73 Eigenvector sigma_xx 0.0670 0.9425 -0.3273 -C 73 Eigenvalue sigma_yy -0.0571 -C 73 Eigenvector sigma_yy 0.9721 -0.1355 -0.1913 -C 73 Eigenvalue sigma_zz 0.0670 -C 73 Eigenvector sigma_zz 0.2247 0.3054 0.9253 - -C 73 Anisotropy: 0.1106 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 73 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 73 Eigenvalue sigma_xx ************ -C 73 Eigenvector sigma_xx 0.1731 -0.5877 0.7903 -C 73 Eigenvalue sigma_yy ************ -C 73 Eigenvector sigma_yy -0.4590 -0.7581 -0.4632 -C 73 Eigenvalue sigma_zz ************ -C 73 Eigenvector sigma_zz -0.8714 0.2826 0.4010 - -C 73 Anisotropy: ************ - -============ -Atom: C 74 -============ -C 74 Coordinates -12.915 8.770 12.851 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 74 Eigenvalue sigma_xx ************ -C 74 Eigenvector sigma_xx 0.8409 0.5354 0.0783 -C 74 Eigenvalue sigma_yy ************ -C 74 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -C 74 Eigenvalue sigma_zz ************ -C 74 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 74 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 74 Eigenvalue sigma_xx ************ -C 74 Eigenvector sigma_xx -0.4786 0.4961 -0.7245 -C 74 Eigenvalue sigma_yy ************ -C 74 Eigenvector sigma_yy 0.8717 0.1693 -0.4599 -C 74 Eigenvalue sigma_zz ************ -C 74 Eigenvector sigma_zz 0.1055 0.8516 0.5134 - -C 74 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1115 -0.0640 -0.0503 - -0.0725 0.0890 -0.1096 - -0.1267 -0.1080 -0.2378 - -C 74 Isotropic: -0.0124 10^19kg m^-2 s^-2 A^-2 - -C 74 Eigenvalue sigma_xx 0.0909 -C 74 Eigenvector sigma_xx 0.6063 0.6918 -0.3922 -C 74 Eigenvalue sigma_yy 0.1695 -C 74 Eigenvector sigma_yy 0.7551 -0.6556 0.0110 -C 74 Eigenvalue sigma_zz -0.2977 -C 74 Eigenvector sigma_zz 0.2495 0.3028 0.9198 - -C 74 Anisotropy: -0.4278 - - J-coupling Diamagnetic - - -0.0207 0.0202 0.0445 - 0.0132 0.0048 0.0288 - 0.0336 0.0382 0.1208 - -C 74 Isotropic: 0.0350 10^19kg m^-2 s^-2 A^-2 - -C 74 Eigenvalue sigma_xx -0.0030 -C 74 Eigenvector sigma_xx 0.1905 0.9309 -0.3118 -C 74 Eigenvalue sigma_yy -0.0328 -C 74 Eigenvector sigma_yy 0.9487 -0.2562 -0.1853 -C 74 Eigenvalue sigma_zz 0.1408 -C 74 Eigenvector sigma_zz 0.2523 0.2605 0.9319 - -C 74 Anisotropy: 0.1587 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 74 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 74 Eigenvalue sigma_xx ************ -C 74 Eigenvector sigma_xx 0.3096 0.9356 0.1696 -C 74 Eigenvalue sigma_yy ************ -C 74 Eigenvector sigma_yy -0.9138 0.2434 0.3250 -C 74 Eigenvalue sigma_zz ************ -C 74 Eigenvector sigma_zz 0.2628 -0.2556 0.9304 - -C 74 Anisotropy: ************ - -============ -Atom: C 75 -============ -C 75 Coordinates -11.994 8.482 13.811 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 75 Eigenvalue sigma_xx ************ -C 75 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -C 75 Eigenvalue sigma_yy ************ -C 75 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -C 75 Eigenvalue sigma_zz ************ -C 75 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 75 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 75 Eigenvalue sigma_xx ************ -C 75 Eigenvector sigma_xx 0.9529 0.1983 -0.2295 -C 75 Eigenvalue sigma_yy ************ -C 75 Eigenvector sigma_yy -0.2969 0.4544 -0.8399 -C 75 Eigenvalue sigma_zz ************ -C 75 Eigenvector sigma_zz -0.0623 0.8685 0.4918 - -C 75 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0309 -0.0188 0.0593 - -0.1320 -0.0590 -0.2521 - -0.0403 -0.1660 -0.3673 - -C 75 Isotropic: -0.1318 10^19kg m^-2 s^-2 A^-2 - -C 75 Eigenvalue sigma_xx -0.0324 -C 75 Eigenvector sigma_xx 0.7406 0.5793 -0.3406 -C 75 Eigenvalue sigma_yy 0.1112 -C 75 Eigenvector sigma_yy 0.6700 -0.6753 0.3083 -C 75 Eigenvalue sigma_zz -0.4742 -C 75 Eigenvector sigma_zz 0.0514 0.4565 0.8882 - -C 75 Anisotropy: -0.5136 - - J-coupling Diamagnetic - - 0.0076 0.0017 -0.0092 - 0.0059 0.0874 0.0834 - 0.0004 0.0701 0.1674 - -C 75 Isotropic: 0.0875 10^19kg m^-2 s^-2 A^-2 - -C 75 Eigenvalue sigma_xx 0.0067 -C 75 Eigenvector sigma_xx 0.9870 -0.1328 0.0905 -C 75 Eigenvalue sigma_yy 0.0418 -C 75 Eigenvector sigma_yy 0.1605 0.8448 -0.5104 -C 75 Eigenvalue sigma_zz 0.2139 -C 75 Eigenvector sigma_zz -0.0086 0.5183 0.8552 - -C 75 Anisotropy: 0.1897 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 75 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 75 Eigenvalue sigma_xx ************ -C 75 Eigenvector sigma_xx 0.9492 0.2085 -0.2357 -C 75 Eigenvalue sigma_yy ************ -C 75 Eigenvector sigma_yy -0.3060 0.4371 -0.8458 -C 75 Eigenvalue sigma_zz ************ -C 75 Eigenvector sigma_zz -0.0734 0.8749 0.4787 - -C 75 Anisotropy: ************ - -============ -Atom: C 76 -============ -C 76 Coordinates -11.181 7.407 13.671 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 76 Eigenvalue sigma_xx ************ -C 76 Eigenvector sigma_xx 0.8420 0.5338 0.0775 -C 76 Eigenvalue sigma_yy ************ -C 76 Eigenvector sigma_yy -0.5186 0.7615 0.3888 -C 76 Eigenvalue sigma_zz ************ -C 76 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 76 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 76 Eigenvalue sigma_xx ************ -C 76 Eigenvector sigma_xx 0.0667 -0.3655 0.9284 -C 76 Eigenvalue sigma_yy ************ -C 76 Eigenvector sigma_yy -0.9831 0.1349 0.1237 -C 76 Eigenvalue sigma_zz ************ -C 76 Eigenvector sigma_zz -0.1705 -0.9210 -0.3503 - -C 76 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1106 0.0279 0.1004 - -0.0257 -0.0999 -0.1792 - 0.0001 -0.1054 -0.1299 - -C 76 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 - -C 76 Eigenvalue sigma_xx 0.0172 -C 76 Eigenvector sigma_xx 0.3156 0.7339 -0.6016 -C 76 Eigenvalue sigma_yy 0.1254 -C 76 Eigenvector sigma_yy 0.9433 -0.1739 0.2826 -C 76 Eigenvalue sigma_zz -0.2619 -C 76 Eigenvector sigma_zz -0.1028 0.6566 0.7472 - -C 76 Anisotropy: -0.3332 - - J-coupling Diamagnetic - - -0.0173 -0.0269 -0.0407 - -0.0150 0.0827 0.0728 - -0.0187 0.0476 0.0566 - -C 76 Isotropic: 0.0407 10^19kg m^-2 s^-2 A^-2 - -C 76 Eigenvalue sigma_xx 0.0106 -C 76 Eigenvector sigma_xx 0.2520 0.6626 -0.7054 -C 76 Eigenvalue sigma_yy -0.0277 -C 76 Eigenvector sigma_yy 0.9426 -0.0030 0.3339 -C 76 Eigenvalue sigma_zz 0.1391 -C 76 Eigenvector sigma_zz -0.2191 0.7490 0.6253 - -C 76 Anisotropy: 0.1476 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 76 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 76 Eigenvalue sigma_xx ************ -C 76 Eigenvector sigma_xx 0.1041 -0.3703 0.9231 -C 76 Eigenvalue sigma_yy ************ -C 76 Eigenvector sigma_yy 0.2512 0.9078 0.3358 -C 76 Eigenvalue sigma_zz ************ -C 76 Eigenvector sigma_zz -0.9623 0.1969 0.1875 - -C 76 Anisotropy: ************ - -============ -Atom: C 77 -============ -C 77 Coordinates 0.413 -0.781 10.300 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 77 Eigenvalue sigma_xx ************ -C 77 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 77 Eigenvalue sigma_yy ************ -C 77 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 77 Eigenvalue sigma_zz ************ -C 77 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 77 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 77 Eigenvalue sigma_xx ************ -C 77 Eigenvector sigma_xx 0.1652 -0.8777 0.4498 -C 77 Eigenvalue sigma_yy ************ -C 77 Eigenvector sigma_yy 0.8634 -0.0917 -0.4961 -C 77 Eigenvalue sigma_zz ************ -C 77 Eigenvector sigma_zz 0.4767 0.4703 0.7427 - -C 77 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0546 -0.0002 -0.0683 - 0.0042 0.1015 -0.0110 - -0.0649 -0.0157 0.0260 - -C 77 Isotropic: 0.0607 10^19kg m^-2 s^-2 A^-2 - -C 77 Eigenvalue sigma_xx -0.0284 -C 77 Eigenvector sigma_xx 0.6229 0.0706 0.7791 -C 77 Eigenvalue sigma_yy 0.0948 -C 77 Eigenvector sigma_yy -0.4969 0.8050 0.3243 -C 77 Eigenvalue sigma_zz 0.1157 -C 77 Eigenvector sigma_zz -0.6043 -0.5891 0.5365 - -C 77 Anisotropy: 0.0824 - - J-coupling Diamagnetic - - -0.0325 -0.0002 0.0326 - -0.0070 -0.0709 -0.0046 - 0.0309 -0.0017 -0.0115 - -C 77 Isotropic: -0.0383 10^19kg m^-2 s^-2 A^-2 - -C 77 Eigenvalue sigma_xx 0.0117 -C 77 Eigenvector sigma_xx 0.5857 -0.0568 0.8085 -C 77 Eigenvalue sigma_yy -0.0553 -C 77 Eigenvector sigma_yy -0.8058 0.0669 0.5884 -C 77 Eigenvalue sigma_zz -0.0712 -C 77 Eigenvector sigma_zz -0.0875 -0.9961 -0.0066 - -C 77 Anisotropy: -0.0494 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 77 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 77 Eigenvalue sigma_xx ************ -C 77 Eigenvector sigma_xx 0.7998 0.5945 0.0831 -C 77 Eigenvalue sigma_yy ************ -C 77 Eigenvector sigma_yy -0.5758 0.7208 0.3858 -C 77 Eigenvalue sigma_zz ************ -C 77 Eigenvector sigma_zz 0.1695 -0.3564 0.9188 - -C 77 Anisotropy: ************ - -============ -Atom: C 78 -============ -C 78 Coordinates 1.500 -1.550 11.021 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 78 Eigenvalue sigma_xx ************ -C 78 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 78 Eigenvalue sigma_yy ************ -C 78 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 78 Eigenvalue sigma_zz ************ -C 78 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 78 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 78 Eigenvalue sigma_xx ************ -C 78 Eigenvector sigma_xx 0.5426 0.8360 -0.0817 -C 78 Eigenvalue sigma_yy ************ -C 78 Eigenvector sigma_yy -0.6938 0.5008 0.5175 -C 78 Eigenvalue sigma_zz ************ -C 78 Eigenvector sigma_zz 0.4736 -0.2241 0.8518 - -C 78 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0333 0.0145 -0.0672 - -0.0070 0.1314 -0.0105 - -0.0460 0.0709 -0.0218 - -C 78 Isotropic: 0.0476 10^19kg m^-2 s^-2 A^-2 - -C 78 Eigenvalue sigma_xx -0.0612 -C 78 Eigenvector sigma_xx 0.5131 -0.1427 0.8464 -C 78 Eigenvalue sigma_yy 0.0664 -C 78 Eigenvector sigma_yy -0.8545 -0.1775 0.4881 -C 78 Eigenvalue sigma_zz 0.1376 -C 78 Eigenvector sigma_zz 0.0805 -0.9737 -0.2130 - -C 78 Anisotropy: 0.1351 - - J-coupling Diamagnetic - - -0.0104 0.0015 0.0409 - -0.0085 -0.0460 -0.0089 - 0.0349 -0.0009 0.0035 - -C 78 Isotropic: -0.0176 10^19kg m^-2 s^-2 A^-2 - -C 78 Eigenvalue sigma_xx 0.0355 -C 78 Eigenvector sigma_xx 0.6378 -0.0736 0.7667 -C 78 Eigenvalue sigma_yy -0.0419 -C 78 Eigenvector sigma_yy -0.7697 -0.0979 0.6309 -C 78 Eigenvalue sigma_zz -0.0465 -C 78 Eigenvector sigma_zz 0.0286 -0.9925 -0.1191 - -C 78 Anisotropy: -0.0433 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 78 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 78 Eigenvalue sigma_xx ************ -C 78 Eigenvector sigma_xx 0.8637 0.5034 0.0227 -C 78 Eigenvalue sigma_yy ************ -C 78 Eigenvector sigma_yy -0.4715 0.7914 0.3892 -C 78 Eigenvalue sigma_zz ************ -C 78 Eigenvector sigma_zz 0.1779 -0.3469 0.9209 - -C 78 Anisotropy: ************ - -============ -Atom: C 79 -============ -C 79 Coordinates 0.831 2.391 7.588 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 79 Eigenvalue sigma_xx ************ -C 79 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 79 Eigenvalue sigma_yy ************ -C 79 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 79 Eigenvalue sigma_zz ************ -C 79 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 79 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 79 Eigenvalue sigma_xx ************ -C 79 Eigenvector sigma_xx 0.5826 -0.7853 -0.2096 -C 79 Eigenvalue sigma_yy ************ -C 79 Eigenvector sigma_yy 0.5763 0.5810 -0.5748 -C 79 Eigenvalue sigma_zz ************ -C 79 Eigenvector sigma_zz 0.5731 0.2141 0.7910 - -C 79 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0548 -0.0131 -0.0317 - -0.0089 0.0439 -0.0105 - -0.0229 -0.0199 -0.0157 - -C 79 Isotropic: 0.0277 10^19kg m^-2 s^-2 A^-2 - -C 79 Eigenvalue sigma_xx -0.0294 -C 79 Eigenvector sigma_xx 0.3272 0.2386 0.9143 -C 79 Eigenvalue sigma_yy 0.0467 -C 79 Eigenvector sigma_yy 0.2011 0.9278 -0.3141 -C 79 Eigenvalue sigma_zz 0.0658 -C 79 Eigenvector sigma_zz -0.9233 0.2867 0.2556 - -C 79 Anisotropy: 0.0572 - - J-coupling Diamagnetic - - -0.0460 0.0022 0.0240 - 0.0041 -0.0377 0.0087 - 0.0233 0.0092 0.0084 - -C 79 Isotropic: -0.0251 10^19kg m^-2 s^-2 A^-2 - -C 79 Eigenvalue sigma_xx 0.0188 -C 79 Eigenvector sigma_xx 0.3451 0.1662 0.9237 -C 79 Eigenvalue sigma_yy -0.0393 -C 79 Eigenvector sigma_yy -0.0688 0.9860 -0.1517 -C 79 Eigenvalue sigma_zz -0.0549 -C 79 Eigenvector sigma_zz -0.9360 -0.0112 0.3517 - -C 79 Anisotropy: -0.0447 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 79 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 79 Eigenvalue sigma_xx ************ -C 79 Eigenvector sigma_xx 0.8726 0.4670 0.1435 -C 79 Eigenvalue sigma_yy ************ -C 79 Eigenvector sigma_yy -0.4825 0.7775 0.4033 -C 79 Eigenvalue sigma_zz ************ -C 79 Eigenvector sigma_zz 0.0768 -0.4211 0.9037 - -C 79 Anisotropy: ************ - -============ -Atom: C 80 -============ -C 80 Coordinates -1.792 2.480 6.547 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 80 Eigenvalue sigma_xx ************ -C 80 Eigenvector sigma_xx 0.8410 0.5353 0.0782 -C 80 Eigenvalue sigma_yy ************ -C 80 Eigenvector sigma_yy -0.5202 0.7604 0.3888 -C 80 Eigenvalue sigma_zz ************ -C 80 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 80 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 80 Eigenvalue sigma_xx ************ -C 80 Eigenvector sigma_xx 0.8594 -0.2147 0.4640 -C 80 Eigenvalue sigma_yy ************ -C 80 Eigenvector sigma_yy -0.1659 0.7413 0.6503 -C 80 Eigenvalue sigma_zz ************ -C 80 Eigenvector sigma_zz -0.4836 -0.6358 0.6015 - -C 80 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0550 -0.0041 -0.0050 - -0.0020 -0.0020 -0.0367 - 0.0373 -0.0539 -0.0463 - -C 80 Isotropic: 0.0022 10^19kg m^-2 s^-2 A^-2 - -C 80 Eigenvalue sigma_xx 0.0226 -C 80 Eigenvector sigma_xx 0.3116 0.8258 -0.4701 -C 80 Eigenvalue sigma_yy 0.0598 -C 80 Eigenvector sigma_yy -0.9457 0.2211 -0.2384 -C 80 Eigenvalue sigma_zz -0.0757 -C 80 Eigenvector sigma_zz -0.0929 0.5188 0.8498 - -C 80 Anisotropy: -0.1170 - - J-coupling Diamagnetic - - -0.0542 0.0036 0.0094 - -0.0008 -0.0172 0.0226 - -0.0069 0.0289 0.0291 - -C 80 Isotropic: -0.0141 10^19kg m^-2 s^-2 A^-2 - -C 80 Eigenvalue sigma_xx -0.0286 -C 80 Eigenvector sigma_xx 0.0288 0.9124 -0.4082 -C 80 Eigenvalue sigma_yy 0.0406 -C 80 Eigenvector sigma_yy 0.0182 0.4078 0.9129 -C 80 Eigenvalue sigma_zz -0.0542 -C 80 Eigenvector sigma_zz -0.9994 0.0337 0.0048 - -C 80 Anisotropy: -0.0602 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 80 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 80 Eigenvalue sigma_xx ************ -C 80 Eigenvector sigma_xx 0.9220 0.2976 0.2478 -C 80 Eigenvalue sigma_yy ************ -C 80 Eigenvector sigma_yy 0.0579 0.5268 -0.8480 -C 80 Eigenvalue sigma_zz ************ -C 80 Eigenvector sigma_zz -0.3829 0.7962 0.4684 - -C 80 Anisotropy: ************ - -============ -Atom: C 81 -============ -C 81 Coordinates -1.119 4.059 8.884 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 81 Eigenvalue sigma_xx ************ -C 81 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 81 Eigenvalue sigma_yy ************ -C 81 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 81 Eigenvalue sigma_zz ************ -C 81 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 81 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 81 Eigenvalue sigma_xx ************ -C 81 Eigenvector sigma_xx 0.9707 0.1342 -0.1992 -C 81 Eigenvalue sigma_yy ************ -C 81 Eigenvector sigma_yy 0.1612 -0.9788 0.1264 -C 81 Eigenvalue sigma_zz ************ -C 81 Eigenvector sigma_zz 0.1780 0.1548 0.9718 - -C 81 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1172 0.0021 -0.0064 - -0.0033 0.1047 0.0029 - 0.0195 -0.0177 0.0244 - -C 81 Isotropic: 0.0821 10^19kg m^-2 s^-2 A^-2 - -C 81 Eigenvalue sigma_xx 0.0233 -C 81 Eigenvector sigma_xx -0.0685 0.0897 0.9936 -C 81 Eigenvalue sigma_yy 0.1052 -C 81 Eigenvector sigma_yy 0.0941 0.9921 -0.0831 -C 81 Eigenvalue sigma_zz 0.1178 -C 81 Eigenvector sigma_zz -0.9932 0.0878 -0.0764 - -C 81 Anisotropy: 0.0535 - - J-coupling Diamagnetic - - -0.0747 -0.0007 0.0116 - 0.0004 -0.0584 0.0062 - 0.0009 0.0088 -0.0134 - -C 81 Isotropic: -0.0488 10^19kg m^-2 s^-2 A^-2 - -C 81 Eigenvalue sigma_xx -0.0116 -C 81 Eigenvector sigma_xx 0.0973 0.1573 0.9827 -C 81 Eigenvalue sigma_yy -0.0595 -C 81 Eigenvector sigma_yy -0.0712 0.9860 -0.1508 -C 81 Eigenvalue sigma_zz -0.0753 -C 81 Eigenvector sigma_zz -0.9927 -0.0553 0.1071 - -C 81 Anisotropy: -0.0398 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 81 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 81 Eigenvalue sigma_xx ************ -C 81 Eigenvector sigma_xx 0.9369 0.3458 0.0518 -C 81 Eigenvalue sigma_yy ************ -C 81 Eigenvector sigma_yy 0.0981 -0.4020 0.9104 -C 81 Eigenvalue sigma_zz ************ -C 81 Eigenvector sigma_zz 0.3356 -0.8479 -0.4105 - -C 81 Anisotropy: ************ - -============ -Atom: C 82 -============ -C 82 Coordinates -0.167 4.499 9.798 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 82 Eigenvalue sigma_xx ************ -C 82 Eigenvector sigma_xx 0.8403 0.5364 0.0787 -C 82 Eigenvalue sigma_yy ************ -C 82 Eigenvector sigma_yy -0.5213 0.7597 0.3888 -C 82 Eigenvalue sigma_zz ************ -C 82 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 82 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 82 Eigenvalue sigma_xx ************ -C 82 Eigenvector sigma_xx 0.9666 0.0393 -0.2534 -C 82 Eigenvalue sigma_yy ************ -C 82 Eigenvector sigma_yy 0.0596 -0.9956 0.0729 -C 82 Eigenvalue sigma_zz ************ -C 82 Eigenvector sigma_zz 0.2494 0.0855 0.9646 - -C 82 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0763 -0.0033 -0.0252 - -0.0110 0.0769 -0.0004 - -0.0174 -0.0033 0.0401 - -C 82 Isotropic: 0.0644 10^19kg m^-2 s^-2 A^-2 - -C 82 Eigenvalue sigma_xx 0.0297 -C 82 Eigenvector sigma_xx 0.4269 0.0998 0.8988 -C 82 Eigenvalue sigma_yy 0.0746 -C 82 Eigenvector sigma_yy 0.3614 0.8922 -0.2708 -C 82 Eigenvalue sigma_zz 0.0890 -C 82 Eigenvector sigma_zz -0.8290 0.4404 0.3448 - -C 82 Anisotropy: 0.0368 - - J-coupling Diamagnetic - - -0.0575 -0.0009 0.0176 - 0.0000 -0.0518 0.0033 - 0.0157 0.0019 -0.0258 - -C 82 Isotropic: -0.0450 10^19kg m^-2 s^-2 A^-2 - -C 82 Eigenvalue sigma_xx -0.0185 -C 82 Eigenvector sigma_xx 0.3917 0.0661 0.9177 -C 82 Eigenvalue sigma_yy -0.0518 -C 82 Eigenvector sigma_yy -0.1248 0.9920 -0.0182 -C 82 Eigenvalue sigma_zz -0.0647 -C 82 Eigenvector sigma_zz -0.9116 -0.1074 0.3968 - -C 82 Anisotropy: -0.0296 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 82 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 82 Eigenvalue sigma_xx ************ -C 82 Eigenvector sigma_xx 0.9673 0.0259 -0.2524 -C 82 Eigenvalue sigma_yy ************ -C 82 Eigenvector sigma_yy 0.0279 -0.9996 0.0045 -C 82 Eigenvalue sigma_zz ************ -C 82 Eigenvector sigma_zz 0.2522 0.0114 0.9676 - -C 82 Anisotropy: ************ - -============ -Atom: C 83 -============ -C 83 Coordinates -2.252 4.820 8.688 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 83 Eigenvalue sigma_xx ************ -C 83 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 83 Eigenvalue sigma_yy ************ -C 83 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 83 Eigenvalue sigma_zz ************ -C 83 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 83 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 83 Eigenvalue sigma_xx ************ -C 83 Eigenvector sigma_xx 0.8073 0.5892 -0.0351 -C 83 Eigenvalue sigma_yy ************ -C 83 Eigenvector sigma_yy -0.5415 0.7630 0.3528 -C 83 Eigenvalue sigma_zz ************ -C 83 Eigenvector sigma_zz 0.2347 -0.2658 0.9350 - -C 83 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1309 -0.0013 0.0084 - -0.0046 0.0837 0.0052 - 0.0346 0.0024 0.0434 - -C 83 Isotropic: 0.0860 10^19kg m^-2 s^-2 A^-2 - -C 83 Eigenvalue sigma_xx 0.0379 -C 83 Eigenvector sigma_xx -0.2271 -0.0953 0.9692 -C 83 Eigenvalue sigma_yy 0.0841 -C 83 Eigenvector sigma_yy 0.0158 0.9947 0.1015 -C 83 Eigenvalue sigma_zz 0.1360 -C 83 Eigenvector sigma_zz -0.9737 0.0384 -0.2244 - -C 83 Anisotropy: 0.0750 - - J-coupling Diamagnetic - - -0.0772 -0.0019 -0.0012 - -0.0004 -0.0484 0.0042 - -0.0112 0.0008 -0.0192 - -C 83 Isotropic: -0.0483 10^19kg m^-2 s^-2 A^-2 - -C 83 Eigenvalue sigma_xx -0.0183 -C 83 Eigenvector sigma_xx -0.1060 0.0851 0.9907 -C 83 Eigenvalue sigma_yy -0.0486 -C 83 Eigenvector sigma_yy -0.0214 0.9959 -0.0879 -C 83 Eigenvalue sigma_zz -0.0779 -C 83 Eigenvector sigma_zz -0.9941 -0.0305 -0.1037 - -C 83 Anisotropy: -0.0444 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 83 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 83 Eigenvalue sigma_xx ************ -C 83 Eigenvector sigma_xx 0.8050 0.5916 -0.0445 -C 83 Eigenvalue sigma_yy ************ -C 83 Eigenvector sigma_yy -0.5431 0.7651 0.3458 -C 83 Eigenvalue sigma_zz ************ -C 83 Eigenvector sigma_zz 0.2386 -0.2542 0.9373 - -C 83 Anisotropy: ************ - -============ -Atom: C 84 -============ -C 84 Coordinates -2.421 6.022 9.371 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 84 Eigenvalue sigma_xx ************ -C 84 Eigenvector sigma_xx 0.8417 0.5343 0.0777 -C 84 Eigenvalue sigma_yy ************ -C 84 Eigenvector sigma_yy -0.5191 0.7612 0.3888 -C 84 Eigenvalue sigma_zz ************ -C 84 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 - -C 84 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 84 Eigenvalue sigma_xx ************ -C 84 Eigenvector sigma_xx -0.0962 0.9212 0.3771 -C 84 Eigenvalue sigma_yy ************ -C 84 Eigenvector sigma_yy 0.9875 0.1359 -0.0801 -C 84 Eigenvalue sigma_zz ************ -C 84 Eigenvector sigma_zz 0.1250 -0.3646 0.9227 - -C 84 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0757 -0.0029 0.0079 - -0.0066 0.0618 0.0012 - 0.0250 0.0023 0.0228 - -C 84 Isotropic: 0.0535 10^19kg m^-2 s^-2 A^-2 - -C 84 Eigenvalue sigma_xx 0.0179 -C 84 Eigenvector sigma_xx -0.2789 -0.0683 0.9579 -C 84 Eigenvalue sigma_yy 0.0612 -C 84 Eigenvector sigma_yy 0.1788 0.9763 0.1217 -C 84 Eigenvalue sigma_zz 0.0813 -C 84 Eigenvector sigma_zz -0.9435 0.2052 -0.2601 - -C 84 Anisotropy: 0.0417 - - J-coupling Diamagnetic - - -0.0543 0.0002 -0.0002 - 0.0002 -0.0476 0.0006 - -0.0087 -0.0034 -0.0109 - -C 84 Isotropic: -0.0376 10^19kg m^-2 s^-2 A^-2 - -C 84 Eigenvalue sigma_xx -0.0104 -C 84 Eigenvector sigma_xx -0.1005 -0.0378 0.9942 -C 84 Eigenvalue sigma_yy -0.0477 -C 84 Eigenvector sigma_yy 0.0062 0.9992 0.0386 -C 84 Eigenvalue sigma_zz -0.0547 -C 84 Eigenvector sigma_zz -0.9949 0.0101 -0.1002 - -C 84 Anisotropy: -0.0257 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 84 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 84 Eigenvalue sigma_xx ************ -C 84 Eigenvector sigma_xx 0.0959 0.9307 0.3531 -C 84 Eigenvalue sigma_yy ************ -C 84 Eigenvector sigma_yy 0.9883 -0.0468 -0.1452 -C 84 Eigenvalue sigma_zz ************ -C 84 Eigenvector sigma_zz 0.1187 -0.3629 0.9243 - -C 84 Anisotropy: ************ - -============ -Atom: C 85 -============ -C 85 Coordinates -1.450 6.446 10.228 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 85 Eigenvalue sigma_xx ************ -C 85 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 85 Eigenvalue sigma_yy ************ -C 85 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 85 Eigenvalue sigma_zz ************ -C 85 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 85 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 85 Eigenvalue sigma_xx ************ -C 85 Eigenvector sigma_xx -0.7004 0.6140 0.3639 -C 85 Eigenvalue sigma_yy ************ -C 85 Eigenvector sigma_yy 0.6680 0.7435 0.0311 -C 85 Eigenvalue sigma_zz ************ -C 85 Eigenvector sigma_zz 0.2515 -0.2648 0.9309 - -C 85 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0512 -0.0008 -0.0141 - -0.0075 0.0708 0.0014 - -0.0053 0.0038 0.0307 - -C 85 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 - -C 85 Eigenvalue sigma_xx 0.0268 -C 85 Eigenvector sigma_xx 0.3672 -0.0208 0.9299 -C 85 Eigenvalue sigma_yy 0.0537 -C 85 Eigenvector sigma_yy -0.8976 -0.2700 0.3484 -C 85 Eigenvalue sigma_zz 0.0722 -C 85 Eigenvector sigma_zz 0.2439 -0.9626 -0.1178 - -C 85 Anisotropy: 0.0319 - - J-coupling Diamagnetic - - -0.0414 0.0000 0.0088 - 0.0021 -0.0491 0.0000 - 0.0068 -0.0019 -0.0190 - -C 85 Isotropic: -0.0365 10^19kg m^-2 s^-2 A^-2 - -C 85 Eigenvalue sigma_xx -0.0165 -C 85 Eigenvector sigma_xx 0.2984 -0.0185 0.9542 -C 85 Eigenvalue sigma_yy -0.0436 -C 85 Eigenvector sigma_yy -0.9308 -0.2270 0.2867 -C 85 Eigenvalue sigma_zz -0.0494 -C 85 Eigenvector sigma_zz 0.2113 -0.9737 -0.0850 - -C 85 Anisotropy: -0.0194 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 85 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 85 Eigenvalue sigma_xx ************ -C 85 Eigenvector sigma_xx -0.7734 0.5180 0.3653 -C 85 Eigenvalue sigma_yy ************ -C 85 Eigenvector sigma_yy -0.2358 -0.7701 0.5927 -C 85 Eigenvalue sigma_zz ************ -C 85 Eigenvector sigma_zz -0.5884 -0.3723 -0.7178 - -C 85 Anisotropy: ************ - -============ -Atom: C 86 -============ -C 86 Coordinates -0.338 5.695 10.454 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 86 Eigenvalue sigma_xx ************ -C 86 Eigenvector sigma_xx 0.8409 0.5356 0.0783 -C 86 Eigenvalue sigma_yy ************ -C 86 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -C 86 Eigenvalue sigma_zz ************ -C 86 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 86 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 86 Eigenvalue sigma_xx ************ -C 86 Eigenvector sigma_xx 0.9312 -0.2179 -0.2923 -C 86 Eigenvalue sigma_yy ************ -C 86 Eigenvector sigma_yy 0.2401 0.9698 0.0419 -C 86 Eigenvalue sigma_zz ************ -C 86 Eigenvector sigma_zz -0.2743 0.1092 -0.9554 - -C 86 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0551 0.0017 -0.0251 - -0.0072 0.0706 -0.0022 - -0.0251 0.0014 0.0378 - -C 86 Isotropic: 0.0545 10^19kg m^-2 s^-2 A^-2 - -C 86 Eigenvalue sigma_xx 0.0198 -C 86 Eigenvector sigma_xx 0.5810 0.0382 0.8130 -C 86 Eigenvalue sigma_yy 0.0695 -C 86 Eigenvector sigma_yy 0.3846 0.8675 -0.3156 -C 86 Eigenvalue sigma_zz 0.0742 -C 86 Eigenvector sigma_zz -0.7173 0.4960 0.4893 - -C 86 Anisotropy: 0.0295 - - J-coupling Diamagnetic - - -0.0442 -0.0004 0.0165 - 0.0020 -0.0500 0.0023 - 0.0182 -0.0002 -0.0270 - -C 86 Isotropic: -0.0404 10^19kg m^-2 s^-2 A^-2 - -C 86 Eigenvalue sigma_xx -0.0162 -C 86 Eigenvector sigma_xx 0.5273 0.0392 0.8488 -C 86 Eigenvalue sigma_yy -0.0500 -C 86 Eigenvector sigma_yy 0.0067 0.9987 -0.0503 -C 86 Eigenvalue sigma_zz -0.0550 -C 86 Eigenvector sigma_zz -0.8497 0.0322 0.5264 - -C 86 Anisotropy: -0.0218 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 86 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 86 Eigenvalue sigma_xx ************ -C 86 Eigenvector sigma_xx -0.9487 0.1010 0.2996 -C 86 Eigenvalue sigma_yy ************ -C 86 Eigenvector sigma_yy 0.1377 -0.7209 0.6792 -C 86 Eigenvalue sigma_zz ************ -C 86 Eigenvector sigma_zz 0.2845 0.6856 0.6701 - -C 86 Anisotropy: ************ - -============ -Atom: C 87 -============ -C 87 Coordinates -2.489 1.377 6.148 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 87 Eigenvalue sigma_xx ************ -C 87 Eigenvector sigma_xx 0.8392 0.5379 0.0794 -C 87 Eigenvalue sigma_yy ************ -C 87 Eigenvector sigma_yy -0.5230 0.7585 0.3887 -C 87 Eigenvalue sigma_zz ************ -C 87 Eigenvector sigma_zz 0.1489 -0.3677 0.9179 - -C 87 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 87 Eigenvalue sigma_xx ************ -C 87 Eigenvector sigma_xx -0.6091 0.1957 -0.7686 -C 87 Eigenvalue sigma_yy ************ -C 87 Eigenvector sigma_yy 0.4028 0.9111 -0.0872 -C 87 Eigenvalue sigma_zz ************ -C 87 Eigenvector sigma_zz -0.6832 0.3626 0.6338 - -C 87 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0338 -0.0027 0.0117 - 0.0034 0.0049 -0.0442 - 0.0756 -0.0685 -0.0902 - -C 87 Isotropic: -0.0172 10^19kg m^-2 s^-2 A^-2 - -C 87 Eigenvalue sigma_xx 0.0188 -C 87 Eigenvector sigma_xx 0.5529 0.8096 -0.1969 -C 87 Eigenvalue sigma_yy 0.0561 -C 87 Eigenvector sigma_yy -0.7968 0.4446 -0.4092 -C 87 Eigenvalue sigma_zz -0.1264 -C 87 Eigenvector sigma_zz -0.2437 0.3832 0.8909 - -C 87 Anisotropy: -0.1638 - - J-coupling Diamagnetic - - -0.0365 -0.0021 -0.0075 - -0.0026 -0.0165 0.0144 - -0.0223 0.0328 0.0656 - -C 87 Isotropic: 0.0042 10^19kg m^-2 s^-2 A^-2 - -C 87 Eigenvalue sigma_xx -0.0226 -C 87 Eigenvector sigma_xx 0.0944 0.9656 -0.2424 -C 87 Eigenvalue sigma_yy -0.0387 -C 87 Eigenvector sigma_yy 0.9864 -0.0577 0.1541 -C 87 Eigenvalue sigma_zz 0.0740 -C 87 Eigenvector sigma_zz -0.1348 0.2536 0.9579 - -C 87 Anisotropy: 0.1046 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 87 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 87 Eigenvalue sigma_xx ************ -C 87 Eigenvector sigma_xx 0.8907 -0.3875 0.2377 -C 87 Eigenvalue sigma_yy ************ -C 87 Eigenvector sigma_yy -0.3857 -0.9209 -0.0560 -C 87 Eigenvalue sigma_zz ************ -C 87 Eigenvector sigma_zz -0.2406 0.0418 0.9697 - -C 87 Anisotropy: ************ - -============ -Atom: C 88 -============ -C 88 Coordinates -1.668 3.542 5.651 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 88 Eigenvalue sigma_xx ************ -C 88 Eigenvector sigma_xx 0.8414 0.5347 0.0779 -C 88 Eigenvalue sigma_yy ************ -C 88 Eigenvector sigma_yy -0.5195 0.7609 0.3888 -C 88 Eigenvalue sigma_zz ************ -C 88 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 88 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 88 Eigenvalue sigma_xx ************ -C 88 Eigenvector sigma_xx -0.6925 -0.6317 0.3484 -C 88 Eigenvalue sigma_yy ************ -C 88 Eigenvector sigma_yy 0.6975 -0.4632 0.5467 -C 88 Eigenvalue sigma_zz ************ -C 88 Eigenvector sigma_zz 0.1840 -0.6216 -0.7614 - -C 88 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0611 -0.0024 -0.0095 - -0.0026 -0.0534 -0.0341 - 0.0321 -0.0604 -0.0155 - -C 88 Isotropic: -0.0026 10^19kg m^-2 s^-2 A^-2 - -C 88 Eigenvalue sigma_xx 0.0140 -C 88 Eigenvector sigma_xx -0.2221 -0.5539 0.8024 -C 88 Eigenvalue sigma_yy 0.0637 -C 88 Eigenvector sigma_yy -0.9746 0.1013 -0.1998 -C 88 Eigenvalue sigma_zz -0.0855 -C 88 Eigenvector sigma_zz 0.0294 -0.8264 -0.5623 - -C 88 Anisotropy: -0.1243 - - J-coupling Diamagnetic - - -0.0590 0.0076 0.0120 - -0.0002 0.0191 0.0288 - -0.0041 0.0242 0.0037 - -C 88 Isotropic: -0.0120 10^19kg m^-2 s^-2 A^-2 - -C 88 Eigenvalue sigma_xx -0.0162 -C 88 Eigenvector sigma_xx 0.0219 -0.6020 0.7982 -C 88 Eigenvalue sigma_yy 0.0393 -C 88 Eigenvector sigma_yy 0.0541 0.7980 0.6003 -C 88 Eigenvalue sigma_zz -0.0593 -C 88 Eigenvector sigma_zz -0.9983 0.0301 0.0501 - -C 88 Anisotropy: -0.0709 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 88 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 88 Eigenvalue sigma_xx ************ -C 88 Eigenvector sigma_xx -0.6449 -0.6435 0.4122 -C 88 Eigenvalue sigma_yy ************ -C 88 Eigenvector sigma_yy 0.6891 -0.2564 0.6778 -C 88 Eigenvalue sigma_zz ************ -C 88 Eigenvector sigma_zz -0.3305 0.7212 0.6088 - -C 88 Anisotropy: ************ - -============ -Atom: C 89 -============ -C 89 Coordinates -2.261 3.472 4.398 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 89 Eigenvalue sigma_xx ************ -C 89 Eigenvector sigma_xx 0.8866 0.4602 0.0470 -C 89 Eigenvalue sigma_yy ************ -C 89 Eigenvector sigma_yy -0.4406 0.8092 0.3885 -C 89 Eigenvalue sigma_zz ************ -C 89 Eigenvector sigma_zz 0.1407 -0.3652 0.9202 - -C 89 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 89 Eigenvalue sigma_xx ************ -C 89 Eigenvector sigma_xx 0.0811 0.4142 0.9066 -C 89 Eigenvalue sigma_yy ************ -C 89 Eigenvector sigma_yy -0.9322 0.3534 -0.0781 -C 89 Eigenvalue sigma_zz ************ -C 89 Eigenvector sigma_zz -0.3527 -0.8388 0.4148 - -C 89 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0529 0.0056 0.0003 - 0.0207 -0.1230 -0.0555 - 0.0526 -0.0926 0.0111 - -C 89 Isotropic: -0.0197 10^19kg m^-2 s^-2 A^-2 - -C 89 Eigenvalue sigma_xx 0.0300 -C 89 Eigenvector sigma_xx 0.5911 0.3919 -0.7050 -C 89 Eigenvalue sigma_yy 0.0692 -C 89 Eigenvector sigma_yy 0.7993 -0.1676 0.5771 -C 89 Eigenvalue sigma_zz -0.1583 -C 89 Eigenvector sigma_zz -0.1080 0.9046 0.4124 - -C 89 Anisotropy: -0.2080 - - J-coupling Diamagnetic - - -0.0488 0.0023 0.0002 - -0.0079 0.0758 0.0399 - -0.0130 0.0239 -0.0022 - -C 89 Isotropic: 0.0083 10^19kg m^-2 s^-2 A^-2 - -C 89 Eigenvalue sigma_xx -0.0128 -C 89 Eigenvector sigma_xx -0.1395 -0.3390 0.9304 -C 89 Eigenvalue sigma_yy -0.0497 -C 89 Eigenvector sigma_yy 0.9896 -0.0142 0.1432 -C 89 Eigenvalue sigma_zz 0.0873 -C 89 Eigenvector sigma_zz -0.0354 0.9407 0.3375 - -C 89 Anisotropy: 0.1186 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 89 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 89 Eigenvalue sigma_xx ************ -C 89 Eigenvector sigma_xx 0.0807 0.4142 0.9066 -C 89 Eigenvalue sigma_yy ************ -C 89 Eigenvector sigma_yy -0.9322 0.3533 -0.0784 -C 89 Eigenvalue sigma_zz ************ -C 89 Eigenvector sigma_zz -0.3528 -0.8388 0.4146 - -C 89 Anisotropy: ************ - -============ -Atom: C 90 -============ -C 90 Coordinates -2.941 2.342 4.023 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 90 Eigenvalue sigma_xx ************ -C 90 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 90 Eigenvalue sigma_yy ************ -C 90 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 90 Eigenvalue sigma_zz ************ -C 90 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 90 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 90 Eigenvalue sigma_xx ************ -C 90 Eigenvector sigma_xx -0.4605 -0.8762 0.1422 -C 90 Eigenvalue sigma_yy ************ -C 90 Eigenvector sigma_yy 0.6571 -0.4443 -0.6090 -C 90 Eigenvalue sigma_zz ************ -C 90 Eigenvector sigma_zz 0.5968 -0.1870 0.7803 - -C 90 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0148 0.0432 0.0503 - 0.0716 -0.1362 -0.1021 - 0.1112 -0.1647 -0.0340 - -C 90 Isotropic: -0.0518 10^19kg m^-2 s^-2 A^-2 - -C 90 Eigenvalue sigma_xx 0.0195 -C 90 Eigenvector sigma_xx 0.7193 0.5855 -0.3739 -C 90 Eigenvalue sigma_yy 0.0850 -C 90 Eigenvector sigma_yy 0.6142 -0.2847 0.7360 -C 90 Eigenvalue sigma_zz -0.2599 -C 90 Eigenvector sigma_zz 0.3245 -0.7591 -0.5644 - -C 90 Anisotropy: -0.3121 - - J-coupling Diamagnetic - - -0.0022 -0.0185 -0.0246 - -0.0240 0.0962 0.0543 - -0.0345 0.0512 0.0448 - -C 90 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 - -C 90 Eigenvalue sigma_xx -0.0167 -C 90 Eigenvector sigma_xx -0.8816 0.0530 -0.4690 -C 90 Eigenvalue sigma_yy 0.0181 -C 90 Eigenvector sigma_yy -0.4082 -0.5843 0.7014 -C 90 Eigenvalue sigma_zz 0.1374 -C 90 Eigenvector sigma_zz -0.2369 0.8098 0.5368 - -C 90 Anisotropy: 0.1367 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 90 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 90 Eigenvalue sigma_xx ************ -C 90 Eigenvector sigma_xx 0.4517 0.8854 -0.1093 -C 90 Eigenvalue sigma_yy ************ -C 90 Eigenvector sigma_yy -0.6985 0.4272 0.5741 -C 90 Eigenvalue sigma_zz ************ -C 90 Eigenvector sigma_zz 0.5550 -0.1830 0.8115 - -C 90 Anisotropy: ************ - -============ -Atom: C 91 -============ -C 91 Coordinates -3.072 1.302 4.880 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 91 Eigenvalue sigma_xx ************ -C 91 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 91 Eigenvalue sigma_yy ************ -C 91 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -C 91 Eigenvalue sigma_zz ************ -C 91 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 91 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 91 Eigenvalue sigma_xx ************ -C 91 Eigenvector sigma_xx 0.6993 0.7145 -0.0231 -C 91 Eigenvalue sigma_yy ************ -C 91 Eigenvector sigma_yy -0.6644 0.6614 0.3480 -C 91 Eigenvalue sigma_zz ************ -C 91 Eigenvector sigma_zz 0.2639 -0.2281 0.9372 - -C 91 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0008 0.0345 0.0462 - 0.0386 -0.0373 -0.0936 - 0.1364 -0.1274 -0.1309 - -C 91 Isotropic: -0.0558 10^19kg m^-2 s^-2 A^-2 - -C 91 Eigenvalue sigma_xx 0.0189 -C 91 Eigenvector sigma_xx 0.6242 0.7601 -0.1804 -C 91 Eigenvalue sigma_yy 0.0561 -C 91 Eigenvector sigma_yy -0.6882 0.4258 -0.5875 -C 91 Eigenvalue sigma_zz -0.2424 -C 91 Eigenvector sigma_zz -0.3697 0.4908 0.7889 - -C 91 Anisotropy: -0.2800 - - J-coupling Diamagnetic - - 0.0043 -0.0154 -0.0343 - -0.0113 0.0303 0.0295 - -0.0438 0.0496 0.0948 - -C 91 Isotropic: 0.0431 10^19kg m^-2 s^-2 A^-2 - -C 91 Eigenvalue sigma_xx -0.0103 -C 91 Eigenvector sigma_xx -0.9301 0.0490 -0.3641 -C 91 Eigenvalue sigma_yy 0.0124 -C 91 Eigenvector sigma_yy -0.1862 -0.9172 0.3522 -C 91 Eigenvalue sigma_zz 0.1273 -C 91 Eigenvector sigma_zz -0.3167 0.3954 0.8622 - -C 91 Anisotropy: 0.1262 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 91 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 91 Eigenvalue sigma_xx ************ -C 91 Eigenvector sigma_xx 0.6288 0.7753 0.0595 -C 91 Eigenvalue sigma_yy ************ -C 91 Eigenvector sigma_yy -0.7391 0.5721 0.3555 -C 91 Eigenvalue sigma_zz ************ -C 91 Eigenvector sigma_zz 0.2416 -0.2675 0.9328 - -C 91 Anisotropy: ************ - -============ -Atom: C 92 -============ -C 92 Coordinates 1.461 1.167 7.523 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 92 Eigenvalue sigma_xx ************ -C 92 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 92 Eigenvalue sigma_yy ************ -C 92 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 92 Eigenvalue sigma_zz ************ -C 92 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 92 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 92 Eigenvalue sigma_xx ************ -C 92 Eigenvector sigma_xx -0.7638 -0.4500 -0.4627 -C 92 Eigenvalue sigma_yy ************ -C 92 Eigenvector sigma_yy 0.6195 -0.7124 -0.3298 -C 92 Eigenvalue sigma_zz ************ -C 92 Eigenvector sigma_zz 0.1812 0.5385 -0.8229 - -C 92 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0431 -0.0101 -0.0379 - -0.0027 0.0642 -0.0019 - -0.0338 -0.0151 -0.0275 - -C 92 Isotropic: 0.0266 10^19kg m^-2 s^-2 A^-2 - -C 92 Eigenvalue sigma_xx -0.0436 -C 92 Eigenvector sigma_xx 0.3866 0.0956 0.9173 -C 92 Eigenvalue sigma_yy 0.0573 -C 92 Eigenvector sigma_yy 0.8624 0.3149 -0.3963 -C 92 Eigenvalue sigma_zz 0.0660 -C 92 Eigenvector sigma_zz -0.3268 0.9443 0.0393 - -C 92 Anisotropy: 0.0592 - - J-coupling Diamagnetic - - -0.0356 0.0031 0.0317 - -0.0004 -0.0465 -0.0015 - 0.0295 0.0059 0.0152 - -C 92 Isotropic: -0.0223 10^19kg m^-2 s^-2 A^-2 - -C 92 Eigenvalue sigma_xx 0.0296 -C 92 Eigenvector sigma_xx 0.4246 0.0336 0.9048 -C 92 Eigenvalue sigma_yy -0.0466 -C 92 Eigenvector sigma_yy 0.0654 0.9956 -0.0677 -C 92 Eigenvalue sigma_zz -0.0500 -C 92 Eigenvector sigma_zz -0.9030 0.0879 0.4205 - -C 92 Anisotropy: -0.0415 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 92 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 92 Eigenvalue sigma_xx ************ -C 92 Eigenvector sigma_xx 0.7518 0.5154 0.4114 -C 92 Eigenvalue sigma_yy ************ -C 92 Eigenvector sigma_yy 0.6503 -0.6826 -0.3334 -C 92 Eigenvalue sigma_zz ************ -C 92 Eigenvector sigma_zz -0.1090 -0.5181 0.8483 - -C 92 Anisotropy: ************ - -============ -Atom: C 93 -============ -C 93 Coordinates 1.529 3.519 7.191 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 93 Eigenvalue sigma_xx ************ -C 93 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 93 Eigenvalue sigma_yy ************ -C 93 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 93 Eigenvalue sigma_zz ************ -C 93 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 93 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 93 Eigenvalue sigma_xx ************ -C 93 Eigenvector sigma_xx 0.9515 0.0376 -0.3052 -C 93 Eigenvalue sigma_yy ************ -C 93 Eigenvector sigma_yy 0.1250 -0.9541 0.2722 -C 93 Eigenvalue sigma_zz ************ -C 93 Eigenvector sigma_zz 0.2810 0.2972 0.9125 - -C 93 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0527 -0.0142 -0.0302 - -0.0125 0.0379 -0.0128 - -0.0246 -0.0157 0.0046 - -C 93 Isotropic: 0.0317 10^19kg m^-2 s^-2 A^-2 - -C 93 Eigenvalue sigma_xx -0.0144 -C 93 Eigenvector sigma_xx 0.4127 0.3359 0.8467 -C 93 Eigenvalue sigma_yy 0.0429 -C 93 Eigenvector sigma_yy 0.0966 0.9081 -0.4073 -C 93 Eigenvalue sigma_zz 0.0667 -C 93 Eigenvector sigma_zz -0.9057 0.2499 0.3423 - -C 93 Anisotropy: 0.0525 - - J-coupling Diamagnetic - - -0.0495 0.0036 0.0277 - 0.0071 -0.0317 0.0129 - 0.0242 0.0055 -0.0112 - -C 93 Isotropic: -0.0308 10^19kg m^-2 s^-2 A^-2 - -C 93 Eigenvalue sigma_xx 0.0050 -C 93 Eigenvector sigma_xx 0.4356 0.2787 0.8559 -C 93 Eigenvalue sigma_yy -0.0348 -C 93 Eigenvector sigma_yy -0.1059 0.9601 -0.2587 -C 93 Eigenvalue sigma_zz -0.0626 -C 93 Eigenvector sigma_zz -0.8939 0.0220 0.4477 - -C 93 Anisotropy: -0.0477 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 93 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 93 Eigenvalue sigma_xx ************ -C 93 Eigenvector sigma_xx 0.6571 0.3936 -0.6429 -C 93 Eigenvalue sigma_yy ************ -C 93 Eigenvector sigma_yy 0.7536 -0.3219 0.5731 -C 93 Eigenvalue sigma_zz ************ -C 93 Eigenvector sigma_zz -0.0187 0.8611 0.5081 - -C 93 Anisotropy: ************ - -============ -Atom: C 94 -============ -C 94 Coordinates 2.832 3.415 6.739 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 94 Eigenvalue sigma_xx ************ -C 94 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 94 Eigenvalue sigma_yy ************ -C 94 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 94 Eigenvalue sigma_zz ************ -C 94 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 94 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 94 Eigenvalue sigma_xx ************ -C 94 Eigenvector sigma_xx 0.9475 0.1215 -0.2958 -C 94 Eigenvalue sigma_yy ************ -C 94 Eigenvector sigma_yy 0.1212 -0.9924 -0.0197 -C 94 Eigenvalue sigma_zz ************ -C 94 Eigenvector sigma_zz 0.2960 0.0172 0.9550 - -C 94 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0524 -0.0166 -0.0382 - -0.0088 0.0545 -0.0083 - -0.0467 -0.0163 0.0290 - -C 94 Isotropic: 0.0453 10^19kg m^-2 s^-2 A^-2 - -C 94 Eigenvalue sigma_xx -0.0083 -C 94 Eigenvector sigma_xx 0.5898 0.2685 0.7616 -C 94 Eigenvalue sigma_yy 0.0591 -C 94 Eigenvector sigma_yy -0.0836 0.9584 -0.2730 -C 94 Eigenvalue sigma_zz 0.0850 -C 94 Eigenvector sigma_zz -0.8032 0.0973 0.5877 - -C 94 Anisotropy: 0.0596 - - J-coupling Diamagnetic - - -0.0409 0.0094 0.0336 - 0.0062 -0.0440 0.0087 - 0.0270 0.0039 -0.0261 - -C 94 Isotropic: -0.0370 10^19kg m^-2 s^-2 A^-2 - -C 94 Eigenvalue sigma_xx -0.0001 -C 94 Eigenvector sigma_xx 0.6090 0.2181 0.7626 -C 94 Eigenvalue sigma_yy -0.0460 -C 94 Eigenvector sigma_yy -0.0445 0.9693 -0.2417 -C 94 Eigenvalue sigma_zz -0.0649 -C 94 Eigenvector sigma_zz -0.7919 0.1132 0.6001 - -C 94 Anisotropy: -0.0419 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 94 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 94 Eigenvalue sigma_xx ************ -C 94 Eigenvector sigma_xx 0.8868 0.2811 -0.3669 -C 94 Eigenvalue sigma_yy ************ -C 94 Eigenvector sigma_yy 0.4459 -0.7291 0.5192 -C 94 Eigenvalue sigma_zz ************ -C 94 Eigenvector sigma_zz 0.1215 0.6240 0.7719 - -C 94 Anisotropy: ************ - -============ -Atom: C 95 -============ -C 95 Coordinates 3.435 2.195 6.668 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 95 Eigenvalue sigma_xx ************ -C 95 Eigenvector sigma_xx 0.8410 0.5354 0.0783 -C 95 Eigenvalue sigma_yy ************ -C 95 Eigenvector sigma_yy -0.5203 0.7604 0.3888 -C 95 Eigenvalue sigma_zz ************ -C 95 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 95 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 95 Eigenvalue sigma_xx ************ -C 95 Eigenvector sigma_xx -0.2146 -0.9455 0.2448 -C 95 Eigenvalue sigma_yy ************ -C 95 Eigenvector sigma_yy 0.8386 -0.3069 -0.4501 -C 95 Eigenvalue sigma_zz ************ -C 95 Eigenvector sigma_zz 0.5007 0.1087 0.8588 - -C 95 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0542 -0.0270 -0.0520 - -0.0115 0.1027 0.0005 - -0.0668 -0.0137 0.0470 - -C 95 Isotropic: 0.0680 10^19kg m^-2 s^-2 A^-2 - -C 95 Eigenvalue sigma_xx -0.0118 -C 95 Eigenvector sigma_xx -0.6857 -0.1565 -0.7108 -C 95 Eigenvalue sigma_yy 0.0982 -C 95 Eigenvector sigma_yy -0.3612 -0.7748 0.5189 -C 95 Eigenvalue sigma_zz 0.1174 -C 95 Eigenvector sigma_zz -0.6319 0.6126 0.4748 - -C 95 Anisotropy: 0.0742 - - J-coupling Diamagnetic - - -0.0307 0.0114 0.0378 - 0.0032 -0.0598 0.0030 - 0.0298 0.0048 -0.0266 - -C 95 Isotropic: -0.0390 10^19kg m^-2 s^-2 A^-2 - -C 95 Eigenvalue sigma_xx 0.0062 -C 95 Eigenvector sigma_xx 0.6841 0.1181 0.7198 -C 95 Eigenvalue sigma_yy -0.0588 -C 95 Eigenvector sigma_yy 0.3554 0.8078 -0.4703 -C 95 Eigenvalue sigma_zz -0.0644 -C 95 Eigenvector sigma_zz -0.6370 0.5775 0.5106 - -C 95 Anisotropy: -0.0381 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 95 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 95 Eigenvalue sigma_xx ************ -C 95 Eigenvector sigma_xx -0.9418 0.3298 -0.0653 -C 95 Eigenvalue sigma_yy ************ -C 95 Eigenvector sigma_yy -0.2342 -0.5041 0.8313 -C 95 Eigenvalue sigma_zz ************ -C 95 Eigenvector sigma_zz -0.2412 -0.7982 -0.5520 - -C 95 Anisotropy: ************ - -============ -Atom: C 96 -============ -C 96 Coordinates 2.758 1.056 7.055 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 96 Eigenvalue sigma_xx ************ -C 96 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 96 Eigenvalue sigma_yy ************ -C 96 Eigenvector sigma_yy -0.5205 0.7603 0.3888 -C 96 Eigenvalue sigma_zz ************ -C 96 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 96 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 96 Eigenvalue sigma_xx ************ -C 96 Eigenvector sigma_xx -0.8213 -0.2977 -0.4867 -C 96 Eigenvalue sigma_yy ************ -C 96 Eigenvector sigma_yy -0.5328 0.7052 0.4677 -C 96 Eigenvalue sigma_zz ************ -C 96 Eigenvector sigma_zz 0.2040 0.6435 -0.7378 - -C 96 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0486 -0.0215 -0.0548 - -0.0157 0.0917 0.0049 - -0.0620 -0.0064 0.0083 - -C 96 Isotropic: 0.0495 10^19kg m^-2 s^-2 A^-2 - -C 96 Eigenvalue sigma_xx -0.0344 -C 96 Eigenvector sigma_xx 0.5869 0.0914 0.8045 -C 96 Eigenvalue sigma_yy 0.0768 -C 96 Eigenvector sigma_yy 0.5583 0.6740 -0.4838 -C 96 Eigenvalue sigma_zz 0.1062 -C 96 Eigenvector sigma_zz -0.5864 0.7331 0.3446 - -C 96 Anisotropy: 0.0850 - - J-coupling Diamagnetic - - -0.0284 0.0073 0.0422 - 0.0000 -0.0583 -0.0020 - 0.0330 0.0041 -0.0065 - -C 96 Isotropic: -0.0311 10^19kg m^-2 s^-2 A^-2 - -C 96 Eigenvalue sigma_xx 0.0218 -C 96 Eigenvector sigma_xx 0.6008 0.0378 0.7985 -C 96 Eigenvalue sigma_yy -0.0551 -C 96 Eigenvector sigma_yy 0.6457 0.5659 -0.5127 -C 96 Eigenvalue sigma_zz -0.0599 -C 96 Eigenvector sigma_zz -0.4712 0.8236 0.3155 - -C 96 Anisotropy: -0.0433 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 96 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 96 Eigenvalue sigma_xx ************ -C 96 Eigenvector sigma_xx 0.7889 0.5422 0.2893 -C 96 Eigenvalue sigma_yy ************ -C 96 Eigenvector sigma_yy -0.6145 0.6988 0.3660 -C 96 Eigenvalue sigma_zz ************ -C 96 Eigenvector sigma_zz -0.0037 -0.4666 0.8845 - -C 96 Anisotropy: ************ - -============ -Atom: C 97 -============ -C 97 Coordinates -3.241 -1.289 11.598 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 97 Eigenvalue sigma_xx ************ -C 97 Eigenvector sigma_xx 0.8410 0.5353 0.0782 -C 97 Eigenvalue sigma_yy ************ -C 97 Eigenvector sigma_yy -0.5202 0.7604 0.3888 -C 97 Eigenvalue sigma_zz ************ -C 97 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 97 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 97 Eigenvalue sigma_xx ************ -C 97 Eigenvector sigma_xx 0.8611 0.2329 -0.4520 -C 97 Eigenvalue sigma_yy ************ -C 97 Eigenvector sigma_yy -0.0695 0.9344 0.3493 -C 97 Eigenvalue sigma_zz ************ -C 97 Eigenvector sigma_zz 0.5037 -0.2694 0.8208 - -C 97 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0196 -0.0028 0.0084 - 0.0014 0.0750 0.0005 - 0.0111 0.0009 0.0293 - -C 97 Isotropic: 0.0413 10^19kg m^-2 s^-2 A^-2 - -C 97 Eigenvalue sigma_xx 0.0135 -C 97 Eigenvector sigma_xx 0.8498 0.0154 -0.5270 -C 97 Eigenvalue sigma_yy 0.0353 -C 97 Eigenvector sigma_yy 0.5271 -0.0058 0.8498 -C 97 Eigenvalue sigma_zz 0.0750 -C 97 Eigenvector sigma_zz -0.0101 0.9999 0.0131 - -C 97 Anisotropy: 0.0506 - - J-coupling Diamagnetic - - -0.0145 -0.0006 -0.0071 - 0.0009 -0.0525 -0.0004 - -0.0105 -0.0002 -0.0179 - -C 97 Isotropic: -0.0283 10^19kg m^-2 s^-2 A^-2 - -C 97 Eigenvalue sigma_xx -0.0072 -C 97 Eigenvector sigma_xx 0.7709 0.0058 -0.6369 -C 97 Eigenvalue sigma_yy -0.0251 -C 97 Eigenvector sigma_yy 0.6369 -0.0056 0.7709 -C 97 Eigenvalue sigma_zz -0.0525 -C 97 Eigenvector sigma_zz -0.0009 1.0000 0.0080 - -C 97 Anisotropy: -0.0363 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 97 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 97 Eigenvalue sigma_xx ************ -C 97 Eigenvector sigma_xx 0.0447 -0.2601 0.9646 -C 97 Eigenvalue sigma_yy ************ -C 97 Eigenvector sigma_yy 0.0457 0.9650 0.2581 -C 97 Eigenvalue sigma_zz ************ -C 97 Eigenvector sigma_zz -0.9980 0.0326 0.0550 - -C 97 Anisotropy: ************ - -============ -Atom: C 98 -============ -C 98 Coordinates -4.571 1.140 10.898 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 98 Eigenvalue sigma_xx ************ -C 98 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 98 Eigenvalue sigma_yy ************ -C 98 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 98 Eigenvalue sigma_zz ************ -C 98 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 98 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 98 Eigenvalue sigma_xx ************ -C 98 Eigenvector sigma_xx -0.5242 -0.8419 -0.1285 -C 98 Eigenvalue sigma_yy ************ -C 98 Eigenvector sigma_yy 0.1037 -0.2128 0.9716 -C 98 Eigenvalue sigma_zz ************ -C 98 Eigenvector sigma_zz 0.8453 -0.4959 -0.1988 - -C 98 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0326 -0.0071 0.0269 - -0.0025 0.0628 0.0073 - 0.0285 -0.0192 0.0432 - -C 98 Isotropic: 0.0462 10^19kg m^-2 s^-2 A^-2 - -C 98 Eigenvalue sigma_xx 0.0096 -C 98 Eigenvector sigma_xx 0.7706 -0.0018 -0.6373 -C 98 Eigenvalue sigma_yy 0.0566 -C 98 Eigenvector sigma_yy -0.4011 -0.7784 -0.4829 -C 98 Eigenvalue sigma_zz 0.0723 -C 98 Eigenvector sigma_zz -0.4952 0.6278 -0.6005 - -C 98 Anisotropy: 0.0392 - - J-coupling Diamagnetic - - -0.0243 0.0034 -0.0200 - 0.0010 -0.0503 0.0009 - -0.0247 -0.0024 -0.0117 - -C 98 Isotropic: -0.0287 10^19kg m^-2 s^-2 A^-2 - -C 98 Eigenvalue sigma_xx 0.0053 -C 98 Eigenvector sigma_xx -0.6041 -0.0342 0.7962 -C 98 Eigenvalue sigma_yy -0.0410 -C 98 Eigenvector sigma_yy 0.7860 0.1394 0.6023 -C 98 Eigenvalue sigma_zz -0.0505 -C 98 Eigenvector sigma_zz -0.1316 0.9896 -0.0573 - -C 98 Anisotropy: -0.0327 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 98 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 98 Eigenvalue sigma_xx ************ -C 98 Eigenvector sigma_xx 0.7744 0.6154 0.1470 -C 98 Eigenvalue sigma_yy ************ -C 98 Eigenvector sigma_yy -0.1317 0.3840 -0.9139 -C 98 Eigenvalue sigma_zz ************ -C 98 Eigenvector sigma_zz -0.6188 0.6884 0.3784 - -C 98 Anisotropy: ************ - -============ -Atom: C 99 -============ -C 99 Coordinates -4.393 -0.968 8.998 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 99 Eigenvalue sigma_xx ************ -C 99 Eigenvector sigma_xx 0.8389 0.5384 0.0796 -C 99 Eigenvalue sigma_yy ************ -C 99 Eigenvector sigma_yy -0.5235 0.7582 0.3887 -C 99 Eigenvalue sigma_zz ************ -C 99 Eigenvector sigma_zz 0.1489 -0.3678 0.9179 - -C 99 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 99 Eigenvalue sigma_xx ************ -C 99 Eigenvector sigma_xx 0.8807 0.3979 -0.2570 -C 99 Eigenvalue sigma_yy ************ -C 99 Eigenvector sigma_yy 0.2921 -0.8833 -0.3666 -C 99 Eigenvalue sigma_zz ************ -C 99 Eigenvector sigma_zz -0.3729 0.2478 -0.8942 - -C 99 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1123 -0.0011 0.0224 - -0.0002 0.1308 0.0072 - 0.0928 -0.0027 -0.0096 - -C 99 Isotropic: 0.0778 10^19kg m^-2 s^-2 A^-2 - -C 99 Eigenvalue sigma_xx -0.0326 -C 99 Eigenvector sigma_xx -0.3695 -0.0144 0.9291 -C 99 Eigenvalue sigma_yy 0.1308 -C 99 Eigenvector sigma_yy -0.0566 0.9984 -0.0071 -C 99 Eigenvalue sigma_zz 0.1352 -C 99 Eigenvector sigma_zz -0.9275 -0.0552 -0.3697 - -C 99 Anisotropy: 0.0861 - - J-coupling Diamagnetic - - -0.0618 -0.0001 -0.0203 - -0.0040 -0.0750 0.0076 - -0.0432 -0.0028 0.0125 - -C 99 Isotropic: -0.0414 10^19kg m^-2 s^-2 A^-2 - -C 99 Eigenvalue sigma_xx 0.0243 -C 99 Eigenvector sigma_xx -0.3459 0.0300 0.9378 -C 99 Eigenvalue sigma_yy -0.0730 -C 99 Eigenvector sigma_yy -0.8297 0.4569 -0.3207 -C 99 Eigenvalue sigma_zz -0.0756 -C 99 Eigenvector sigma_zz -0.4381 -0.8890 -0.1332 - -C 99 Anisotropy: -0.0513 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 99 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 99 Eigenvalue sigma_xx ************ -C 99 Eigenvector sigma_xx -0.2088 0.9311 0.2992 -C 99 Eigenvalue sigma_yy ************ -C 99 Eigenvector sigma_yy -0.1461 -0.3322 0.9318 -C 99 Eigenvalue sigma_zz ************ -C 99 Eigenvector sigma_zz -0.9670 -0.1509 -0.2054 - -C 99 Anisotropy: ************ - -============ -Atom: C 100 -============ -C 100 Coordinates -3.738 -1.717 8.046 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 100 Eigenvalue sigma_xx ************ -C 100 Eigenvector sigma_xx 0.8409 0.5354 0.0783 -C 100 Eigenvalue sigma_yy ************ -C 100 Eigenvector sigma_yy -0.5203 0.7604 0.3888 -C 100 Eigenvalue sigma_zz ************ -C 100 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 100 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 100 Eigenvalue sigma_xx ************ -C 100 Eigenvector sigma_xx 0.3161 -0.2872 0.9042 -C 100 Eigenvalue sigma_yy ************ -C 100 Eigenvector sigma_yy 0.9312 0.2761 -0.2379 -C 100 Eigenvalue sigma_zz ************ -C 100 Eigenvector sigma_zz -0.1813 0.9172 0.3547 - -C 100 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0601 0.0073 0.0238 - -0.0018 0.0641 0.0033 - 0.0735 0.0041 -0.0328 - -C 100 Isotropic: 0.0305 10^19kg m^-2 s^-2 A^-2 - -C 100 Eigenvalue sigma_xx -0.0536 -C 100 Eigenvector sigma_xx -0.3927 -0.0194 0.9195 -C 100 Eigenvalue sigma_yy 0.0633 -C 100 Eigenvector sigma_yy -0.2089 0.9755 -0.0687 -C 100 Eigenvalue sigma_zz 0.0818 -C 100 Eigenvector sigma_zz -0.8956 -0.2191 -0.3871 - -C 100 Anisotropy: 0.0770 - - J-coupling Diamagnetic - - -0.0468 0.0000 -0.0113 - -0.0018 -0.0481 0.0000 - -0.0317 -0.0077 0.0288 - -C 100 Isotropic: -0.0221 10^19kg m^-2 s^-2 A^-2 - -C 100 Eigenvalue sigma_xx 0.0346 -C 100 Eigenvector sigma_xx -0.2545 -0.0424 0.9661 -C 100 Eigenvalue sigma_yy -0.0476 -C 100 Eigenvector sigma_yy -0.3501 0.9353 -0.0512 -C 100 Eigenvalue sigma_zz -0.0532 -C 100 Eigenvector sigma_zz -0.9015 -0.3513 -0.2529 - -C 100 Anisotropy: -0.0467 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 100 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 100 Eigenvalue sigma_xx ************ -C 100 Eigenvector sigma_xx 0.0428 0.7248 0.6876 -C 100 Eigenvalue sigma_yy ************ -C 100 Eigenvector sigma_yy 0.1650 -0.6839 0.7107 -C 100 Eigenvalue sigma_zz ************ -C 100 Eigenvector sigma_zz -0.9854 -0.0831 0.1489 - -C 100 Anisotropy: ************ - -============ -Atom: C 101 -============ -C 101 Coordinates -5.758 -0.918 8.955 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 101 Eigenvalue sigma_xx ************ -C 101 Eigenvector sigma_xx 0.8411 0.5352 0.0781 -C 101 Eigenvalue sigma_yy ************ -C 101 Eigenvector sigma_yy -0.5200 0.7605 0.3888 -C 101 Eigenvalue sigma_zz ************ -C 101 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 101 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 101 Eigenvalue sigma_xx ************ -C 101 Eigenvector sigma_xx -0.3865 -0.5468 0.7427 -C 101 Eigenvalue sigma_yy ************ -C 101 Eigenvector sigma_yy 0.7606 0.2665 0.5921 -C 101 Eigenvalue sigma_zz ************ -C 101 Eigenvector sigma_zz -0.5217 0.7937 0.3129 - -C 101 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1131 -0.0009 0.0376 - -0.0038 0.1361 0.0065 - 0.1081 0.0009 -0.0145 - -C 101 Isotropic: 0.0782 10^19kg m^-2 s^-2 A^-2 - -C 101 Eigenvalue sigma_xx -0.0476 -C 101 Eigenvector sigma_xx -0.4130 -0.0235 0.9104 -C 101 Eigenvalue sigma_yy 0.1362 -C 101 Eigenvector sigma_yy 0.0474 0.9978 0.0472 -C 101 Eigenvalue sigma_zz 0.1461 -C 101 Eigenvector sigma_zz -0.9095 0.0626 -0.4110 - -C 101 Anisotropy: 0.1019 - - J-coupling Diamagnetic - - -0.0593 0.0002 -0.0267 - -0.0039 -0.0722 0.0065 - -0.0538 -0.0024 0.0124 - -C 101 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 - -C 101 Eigenvalue sigma_xx 0.0305 -C 101 Eigenvector sigma_xx -0.4095 0.0255 0.9120 -C 101 Eigenvalue sigma_yy -0.0721 -C 101 Eigenvector sigma_yy 0.1293 -0.9879 0.0856 -C 101 Eigenvalue sigma_zz -0.0775 -C 101 Eigenvector sigma_zz 0.9031 0.1529 0.4012 - -C 101 Anisotropy: -0.0567 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 101 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 101 Eigenvalue sigma_xx ************ -C 101 Eigenvector sigma_xx 0.6144 -0.6937 -0.3759 -C 101 Eigenvalue sigma_yy ************ -C 101 Eigenvector sigma_yy -0.7888 -0.5307 -0.3100 -C 101 Eigenvalue sigma_zz ************ -C 101 Eigenvector sigma_zz -0.0155 -0.4870 0.8732 - -C 101 Anisotropy: ************ - -============ -Atom: C 102 -============ -C 102 Coordinates -6.476 -1.605 8.018 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 102 Eigenvalue sigma_xx ************ -C 102 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -C 102 Eigenvalue sigma_yy ************ -C 102 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 102 Eigenvalue sigma_zz ************ -C 102 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 102 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 102 Eigenvalue sigma_xx ************ -C 102 Eigenvector sigma_xx 0.8375 0.2912 0.4624 -C 102 Eigenvalue sigma_yy ************ -C 102 Eigenvector sigma_yy -0.4591 -0.0840 0.8844 -C 102 Eigenvalue sigma_zz ************ -C 102 Eigenvector sigma_zz -0.2964 0.9530 -0.0633 - -C 102 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0521 -0.0074 0.0378 - -0.0085 0.0764 0.0020 - 0.0829 0.0012 -0.0069 - -C 102 Isotropic: 0.0405 10^19kg m^-2 s^-2 A^-2 - -C 102 Eigenvalue sigma_xx -0.0448 -C 102 Eigenvector sigma_xx -0.5307 -0.0458 0.8463 -C 102 Eigenvalue sigma_yy 0.0743 -C 102 Eigenvector sigma_yy 0.2810 0.9325 0.2267 -C 102 Eigenvalue sigma_zz 0.0921 -C 102 Eigenvector sigma_zz -0.7996 0.3581 -0.4820 - -C 102 Anisotropy: 0.0773 - - J-coupling Diamagnetic - - -0.0375 0.0022 -0.0372 - -0.0013 -0.0552 0.0012 - -0.0460 -0.0036 0.0073 - -C 102 Isotropic: -0.0285 10^19kg m^-2 s^-2 A^-2 - -C 102 Eigenvalue sigma_xx 0.0321 -C 102 Eigenvector sigma_xx -0.5127 -0.0139 0.8584 -C 102 Eigenvalue sigma_yy -0.0552 -C 102 Eigenvector sigma_yy -0.0356 0.9994 -0.0050 -C 102 Eigenvalue sigma_zz -0.0624 -C 102 Eigenvector sigma_zz -0.8578 -0.0332 -0.5129 - -C 102 Anisotropy: -0.0508 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 102 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 102 Eigenvalue sigma_xx ************ -C 102 Eigenvector sigma_xx 0.8284 0.5304 0.1802 -C 102 Eigenvalue sigma_yy ************ -C 102 Eigenvector sigma_yy -0.5557 0.7376 0.3836 -C 102 Eigenvalue sigma_zz ************ -C 102 Eigenvector sigma_zz 0.0705 -0.4179 0.9057 - -C 102 Anisotropy: ************ - -============ -Atom: C 103 -============ -C 103 Coordinates -5.827 -2.355 7.073 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 103 Eigenvalue sigma_xx ************ -C 103 Eigenvector sigma_xx 0.8417 0.5344 0.0778 -C 103 Eigenvalue sigma_yy ************ -C 103 Eigenvector sigma_yy -0.5192 0.7611 0.3888 -C 103 Eigenvalue sigma_zz ************ -C 103 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 103 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 103 Eigenvalue sigma_xx ************ -C 103 Eigenvector sigma_xx -0.8636 -0.2996 -0.4054 -C 103 Eigenvalue sigma_yy ************ -C 103 Eigenvector sigma_yy -0.4892 0.6924 0.5304 -C 103 Eigenvalue sigma_zz ************ -C 103 Eigenvector sigma_zz 0.1218 0.6564 -0.7445 - -C 103 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0312 -0.0068 0.0412 - -0.0082 0.0610 0.0092 - 0.0894 0.0062 -0.0038 - -C 103 Isotropic: 0.0294 10^19kg m^-2 s^-2 A^-2 - -C 103 Eigenvalue sigma_xx -0.0549 -C 103 Eigenvector sigma_xx -0.6068 -0.0921 0.7895 -C 103 Eigenvalue sigma_yy 0.0619 -C 103 Eigenvector sigma_yy -0.0046 0.9936 0.1125 -C 103 Eigenvalue sigma_zz 0.0814 -C 103 Eigenvector sigma_zz -0.7948 0.0646 -0.6034 - -C 103 Anisotropy: 0.0779 - - J-coupling Diamagnetic - - -0.0266 0.0056 -0.0392 - 0.0045 -0.0373 -0.0082 - -0.0435 -0.0076 0.0102 - -C 103 Isotropic: -0.0179 10^19kg m^-2 s^-2 A^-2 - -C 103 Eigenvalue sigma_xx 0.0382 -C 103 Eigenvector sigma_xx -0.5407 -0.1229 0.8322 -C 103 Eigenvalue sigma_yy -0.0385 -C 103 Eigenvector sigma_yy -0.0698 0.9924 0.1012 -C 103 Eigenvalue sigma_zz -0.0535 -C 103 Eigenvector sigma_zz -0.8383 -0.0034 -0.5451 - -C 103 Anisotropy: -0.0534 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 103 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 103 Eigenvalue sigma_xx ************ -C 103 Eigenvector sigma_xx -0.8814 -0.3231 -0.3445 -C 103 Eigenvalue sigma_yy ************ -C 103 Eigenvector sigma_yy 0.4590 -0.7579 -0.4635 -C 103 Eigenvalue sigma_zz ************ -C 103 Eigenvector sigma_zz 0.1113 0.5667 -0.8164 - -C 103 Anisotropy: ************ - -============ -Atom: C 104 -============ -C 104 Coordinates -4.471 -2.408 7.091 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 104 Eigenvalue sigma_xx ************ -C 104 Eigenvector sigma_xx 0.8421 0.5337 0.0775 -C 104 Eigenvalue sigma_yy ************ -C 104 Eigenvector sigma_yy -0.5185 0.7616 0.3888 -C 104 Eigenvalue sigma_zz ************ -C 104 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 104 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 104 Eigenvalue sigma_xx ************ -C 104 Eigenvector sigma_xx 0.4387 0.4210 -0.7939 -C 104 Eigenvalue sigma_yy ************ -C 104 Eigenvector sigma_yy -0.8763 0.0050 -0.4817 -C 104 Eigenvalue sigma_zz ************ -C 104 Eigenvector sigma_zz -0.1988 0.9071 0.3711 - -C 104 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0369 -0.0008 0.0309 - -0.0133 0.0468 0.0156 - 0.0911 0.0098 -0.0312 - -C 104 Isotropic: 0.0175 10^19kg m^-2 s^-2 A^-2 - -C 104 Eigenvalue sigma_xx 0.0486 -C 104 Eigenvector sigma_xx -0.0751 0.9921 0.1004 -C 104 Eigenvalue sigma_yy -0.0688 -C 104 Eigenvector sigma_yy -0.5022 -0.1246 0.8557 -C 104 Eigenvalue sigma_zz 0.0727 -C 104 Eigenvector sigma_zz -0.8615 -0.0138 -0.5076 - -C 104 Anisotropy: 0.0828 - - J-coupling Diamagnetic - - -0.0324 0.0037 -0.0251 - 0.0043 -0.0268 -0.0118 - -0.0384 -0.0122 0.0298 - -C 104 Isotropic: -0.0098 10^19kg m^-2 s^-2 A^-2 - -C 104 Eigenvalue sigma_xx -0.0289 -C 104 Eigenvector sigma_xx -0.1178 0.9836 0.1368 -C 104 Eigenvalue sigma_yy 0.0454 -C 104 Eigenvector sigma_yy -0.3799 -0.1719 0.9089 -C 104 Eigenvalue sigma_zz -0.0458 -C 104 Eigenvector sigma_zz -0.9175 -0.0551 -0.3939 - -C 104 Anisotropy: -0.0540 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 104 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 104 Eigenvalue sigma_xx ************ -C 104 Eigenvector sigma_xx 0.0058 -0.2301 0.9732 -C 104 Eigenvalue sigma_yy ************ -C 104 Eigenvector sigma_yy -0.1034 0.9678 0.2294 -C 104 Eigenvalue sigma_zz ************ -C 104 Eigenvector sigma_zz -0.9946 -0.1020 -0.0182 - -C 104 Anisotropy: ************ - -============ -Atom: C 105 -============ -C 105 Coordinates -4.730 2.318 10.186 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 105 Eigenvalue sigma_xx ************ -C 105 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -C 105 Eigenvalue sigma_yy ************ -C 105 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -C 105 Eigenvalue sigma_zz ************ -C 105 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 105 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 105 Eigenvalue sigma_xx ************ -C 105 Eigenvector sigma_xx 0.8389 0.5427 0.0418 -C 105 Eigenvalue sigma_yy ************ -C 105 Eigenvector sigma_yy -0.5259 0.7885 0.3189 -C 105 Eigenvalue sigma_zz ************ -C 105 Eigenvector sigma_zz 0.1401 -0.2895 0.9469 - -C 105 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0454 -0.0049 0.0277 - -0.0019 0.0615 0.0042 - 0.0434 0.0037 0.0142 - -C 105 Isotropic: 0.0403 10^19kg m^-2 s^-2 A^-2 - -C 105 Eigenvalue sigma_xx -0.0095 -C 105 Eigenvector sigma_xx -0.5461 -0.0727 0.8345 -C 105 Eigenvalue sigma_yy 0.0618 -C 105 Eigenvector sigma_yy 0.0431 0.9925 0.1147 -C 105 Eigenvalue sigma_zz 0.0687 -C 105 Eigenvector sigma_zz -0.8366 0.0986 -0.5389 - -C 105 Anisotropy: 0.0425 - - J-coupling Diamagnetic - - -0.0392 0.0028 -0.0200 - 0.0041 -0.0503 -0.0015 - -0.0294 -0.0020 -0.0113 - -C 105 Isotropic: -0.0336 10^19kg m^-2 s^-2 A^-2 - -C 105 Eigenvalue sigma_xx 0.0033 -C 105 Eigenvector sigma_xx -0.5051 -0.0600 0.8610 -C 105 Eigenvalue sigma_yy -0.0494 -C 105 Eigenvector sigma_yy 0.3547 0.8950 0.2705 -C 105 Eigenvalue sigma_zz -0.0547 -C 105 Eigenvector sigma_zz -0.7868 0.4420 -0.4307 - -C 105 Anisotropy: -0.0316 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 105 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 105 Eigenvalue sigma_xx ************ -C 105 Eigenvector sigma_xx 0.1075 -0.4360 0.8935 -C 105 Eigenvalue sigma_yy ************ -C 105 Eigenvector sigma_yy 0.8538 0.5010 0.1417 -C 105 Eigenvalue sigma_zz ************ -C 105 Eigenvector sigma_zz -0.5094 0.7476 0.4261 - -C 105 Anisotropy: ************ - -============ -Atom: C 106 -============ -C 106 Coordinates -5.338 0.946 12.028 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 106 Eigenvalue sigma_xx ************ -C 106 Eigenvector sigma_xx 0.8411 0.5353 0.0782 -C 106 Eigenvalue sigma_yy ************ -C 106 Eigenvector sigma_yy -0.5201 0.7605 0.3888 -C 106 Eigenvalue sigma_zz ************ -C 106 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 106 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 106 Eigenvalue sigma_xx ************ -C 106 Eigenvector sigma_xx -0.3605 -0.6462 0.6727 -C 106 Eigenvalue sigma_yy ************ -C 106 Eigenvector sigma_yy 0.6714 0.3208 0.6680 -C 106 Eigenvalue sigma_zz ************ -C 106 Eigenvector sigma_zz 0.6475 -0.6925 -0.3182 - -C 106 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0145 -0.0172 0.0408 - -0.0013 0.0542 0.0079 - 0.0319 0.0040 0.0193 - -C 106 Isotropic: 0.0294 10^19kg m^-2 s^-2 A^-2 - -C 106 Eigenvalue sigma_xx -0.0211 -C 106 Eigenvector sigma_xx 0.7251 0.1422 -0.6738 -C 106 Eigenvalue sigma_yy 0.0523 -C 106 Eigenvector sigma_yy 0.5454 0.4789 0.6879 -C 106 Eigenvalue sigma_zz 0.0569 -C 106 Eigenvector sigma_zz -0.4205 0.8663 -0.2697 - -C 106 Anisotropy: 0.0413 - - J-coupling Diamagnetic - - -0.0045 0.0062 -0.0244 - 0.0006 -0.0389 0.0009 - -0.0235 -0.0037 -0.0139 - -C 106 Isotropic: -0.0191 10^19kg m^-2 s^-2 A^-2 - -C 106 Eigenvalue sigma_xx 0.0155 -C 106 Eigenvector sigma_xx -0.7715 -0.0647 0.6329 -C 106 Eigenvalue sigma_yy -0.0333 -C 106 Eigenvector sigma_yy 0.6143 0.1827 0.7676 -C 106 Eigenvalue sigma_zz -0.0394 -C 106 Eigenvector sigma_zz 0.1653 -0.9810 0.1012 - -C 106 Anisotropy: -0.0304 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 106 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 106 Eigenvalue sigma_xx ************ -C 106 Eigenvector sigma_xx 0.8727 0.4833 0.0700 -C 106 Eigenvalue sigma_yy ************ -C 106 Eigenvector sigma_yy -0.4684 0.7878 0.4001 -C 106 Eigenvalue sigma_zz ************ -C 106 Eigenvector sigma_zz 0.1382 -0.3819 0.9138 - -C 106 Anisotropy: ************ - -============ -Atom: C 107 -============ -C 107 Coordinates -6.263 1.887 12.426 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 107 Eigenvalue sigma_xx ************ -C 107 Eigenvector sigma_xx 0.8405 0.5362 0.0786 -C 107 Eigenvalue sigma_yy ************ -C 107 Eigenvector sigma_yy -0.5211 0.7598 0.3888 -C 107 Eigenvalue sigma_zz ************ -C 107 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 107 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 107 Eigenvalue sigma_xx ************ -C 107 Eigenvector sigma_xx -0.1805 0.2549 0.9500 -C 107 Eigenvalue sigma_yy ************ -C 107 Eigenvector sigma_yy 0.9589 -0.1696 0.2277 -C 107 Eigenvalue sigma_zz ************ -C 107 Eigenvector sigma_zz 0.2191 0.9520 -0.2138 - -C 107 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0181 -0.0267 0.0523 - -0.0090 0.0403 0.0126 - 0.0330 0.0252 0.0040 - -C 107 Isotropic: 0.0208 10^19kg m^-2 s^-2 A^-2 - -C 107 Eigenvalue sigma_xx -0.0405 -C 107 Eigenvector sigma_xx -0.6192 -0.3057 0.7233 -C 107 Eigenvalue sigma_yy 0.0484 -C 107 Eigenvector sigma_yy -0.0288 0.9293 0.3681 -C 107 Eigenvalue sigma_zz 0.0546 -C 107 Eigenvector sigma_zz -0.7847 0.2071 -0.5842 - -C 107 Anisotropy: 0.0507 - - J-coupling Diamagnetic - - -0.0043 0.0093 -0.0267 - 0.0084 -0.0235 -0.0052 - -0.0274 -0.0069 -0.0118 - -C 107 Isotropic: -0.0132 10^19kg m^-2 s^-2 A^-2 - -C 107 Eigenvalue sigma_xx 0.0217 -C 107 Eigenvector sigma_xx 0.7374 0.2296 -0.6353 -C 107 Eigenvalue sigma_yy -0.0258 -C 107 Eigenvector sigma_yy -0.0874 0.9650 0.2473 -C 107 Eigenvalue sigma_zz -0.0355 -C 107 Eigenvector sigma_zz 0.6698 -0.1269 0.7316 - -C 107 Anisotropy: -0.0334 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 107 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 107 Eigenvalue sigma_xx ************ -C 107 Eigenvector sigma_xx 0.4475 0.6672 0.5955 -C 107 Eigenvalue sigma_yy ************ -C 107 Eigenvector sigma_yy -0.8904 0.3945 0.2270 -C 107 Eigenvalue sigma_zz ************ -C 107 Eigenvector sigma_zz -0.0835 -0.6318 0.7706 - -C 107 Anisotropy: ************ - -============ -Atom: C 108 -============ -C 108 Coordinates -6.420 3.042 11.673 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 108 Eigenvalue sigma_xx ************ -C 108 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 108 Eigenvalue sigma_yy ************ -C 108 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 108 Eigenvalue sigma_zz ************ -C 108 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 108 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 108 Eigenvalue sigma_xx ************ -C 108 Eigenvector sigma_xx 0.7956 0.5835 -0.1627 -C 108 Eigenvalue sigma_yy ************ -C 108 Eigenvector sigma_yy -0.5440 0.8064 0.2319 -C 108 Eigenvalue sigma_zz ************ -C 108 Eigenvector sigma_zz 0.2665 -0.0960 0.9590 - -C 108 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0410 -0.0165 0.0452 - -0.0082 0.0389 0.0121 - 0.0360 0.0047 0.0285 - -C 108 Isotropic: 0.0361 10^19kg m^-2 s^-2 A^-2 - -C 108 Eigenvalue sigma_xx -0.0105 -C 108 Eigenvector sigma_xx -0.6346 -0.2808 0.7200 -C 108 Eigenvalue sigma_yy 0.0427 -C 108 Eigenvector sigma_yy -0.0980 0.9534 0.2855 -C 108 Eigenvalue sigma_zz 0.0762 -C 108 Eigenvector sigma_zz -0.7666 0.1106 -0.6325 - -C 108 Anisotropy: 0.0602 - - J-coupling Diamagnetic - - -0.0273 0.0046 -0.0238 - 0.0103 -0.0255 -0.0077 - -0.0295 -0.0070 -0.0161 - -C 108 Isotropic: -0.0230 10^19kg m^-2 s^-2 A^-2 - -C 108 Eigenvalue sigma_xx 0.0087 -C 108 Eigenvector sigma_xx -0.6076 -0.2912 0.7389 -C 108 Eigenvalue sigma_yy -0.0286 -C 108 Eigenvector sigma_yy -0.1423 0.9552 0.2594 -C 108 Eigenvalue sigma_zz -0.0490 -C 108 Eigenvector sigma_zz -0.7814 0.0524 -0.6218 - -C 108 Anisotropy: -0.0390 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 108 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 108 Eigenvalue sigma_xx ************ -C 108 Eigenvector sigma_xx 0.8226 0.5674 0.0362 -C 108 Eigenvalue sigma_yy ************ -C 108 Eigenvector sigma_yy -0.5381 0.7565 0.3718 -C 108 Eigenvalue sigma_zz ************ -C 108 Eigenvector sigma_zz 0.1835 -0.3253 0.9276 - -C 108 Anisotropy: ************ - -============ -Atom: C 109 -============ -C 109 Coordinates -5.653 3.269 10.575 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 109 Eigenvalue sigma_xx ************ -C 109 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 109 Eigenvalue sigma_yy ************ -C 109 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 109 Eigenvalue sigma_zz ************ -C 109 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 109 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 109 Eigenvalue sigma_xx ************ -C 109 Eigenvector sigma_xx 0.8681 0.4922 -0.0641 -C 109 Eigenvalue sigma_yy ************ -C 109 Eigenvector sigma_yy -0.3729 0.5616 -0.7386 -C 109 Eigenvalue sigma_zz ************ -C 109 Eigenvector sigma_zz -0.3275 0.6651 0.6711 - -C 109 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0507 -0.0083 0.0354 - -0.0034 0.0554 0.0060 - 0.0433 0.0088 0.0213 - -C 109 Isotropic: 0.0425 10^19kg m^-2 s^-2 A^-2 - -C 109 Eigenvalue sigma_xx -0.0074 -C 109 Eigenvector sigma_xx -0.5646 -0.1478 0.8120 -C 109 Eigenvalue sigma_yy 0.0568 -C 109 Eigenvector sigma_yy -0.0625 0.9887 0.1366 -C 109 Eigenvalue sigma_zz 0.0780 -C 109 Eigenvector sigma_zz -0.8230 0.0264 -0.5675 - -C 109 Anisotropy: 0.0534 - - J-coupling Diamagnetic - - -0.0415 0.0026 -0.0221 - 0.0069 -0.0420 -0.0049 - -0.0317 -0.0047 -0.0170 - -C 109 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 - -C 109 Eigenvalue sigma_xx 0.0014 -C 109 Eigenvector sigma_xx -0.5378 -0.1496 0.8297 -C 109 Eigenvalue sigma_yy -0.0429 -C 109 Eigenvector sigma_yy -0.0078 0.9850 0.1726 -C 109 Eigenvalue sigma_zz -0.0589 -C 109 Eigenvector sigma_zz -0.8430 0.0864 -0.5309 - -C 109 Anisotropy: -0.0382 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 109 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 109 Eigenvalue sigma_xx ************ -C 109 Eigenvector sigma_xx 0.8712 0.4873 -0.0588 -C 109 Eigenvalue sigma_yy ************ -C 109 Eigenvector sigma_yy -0.4220 0.6823 -0.5970 -C 109 Eigenvalue sigma_zz ************ -C 109 Eigenvector sigma_zz -0.2508 0.5449 0.8001 - -C 109 Anisotropy: ************ - -============ -Atom: C 110 -============ -C 110 Coordinates -2.296 -1.035 12.558 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 110 Eigenvalue sigma_xx ************ -C 110 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 110 Eigenvalue sigma_yy ************ -C 110 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 110 Eigenvalue sigma_zz ************ -C 110 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 110 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 110 Eigenvalue sigma_xx ************ -C 110 Eigenvector sigma_xx 0.3146 0.9182 0.2407 -C 110 Eigenvalue sigma_yy ************ -C 110 Eigenvector sigma_yy -0.0755 -0.2286 0.9706 -C 110 Eigenvalue sigma_zz ************ -C 110 Eigenvector sigma_zz -0.9462 0.3235 0.0026 - -C 110 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0028 0.0010 -0.0081 - 0.0015 0.0855 0.0027 - -0.0182 0.0017 0.0527 - -C 110 Isotropic: 0.0470 10^19kg m^-2 s^-2 A^-2 - -C 110 Eigenvalue sigma_xx -0.0005 -C 110 Eigenvector sigma_xx -0.9703 0.0203 -0.2409 -C 110 Eigenvalue sigma_yy 0.0558 -C 110 Eigenvector sigma_yy -0.2418 -0.0620 0.9684 -C 110 Eigenvalue sigma_zz 0.0857 -C 110 Eigenvector sigma_zz -0.0048 -0.9979 -0.0651 - -C 110 Anisotropy: 0.0580 - - J-coupling Diamagnetic - - 0.0004 -0.0010 0.0013 - 0.0031 -0.0547 -0.0013 - 0.0087 -0.0002 -0.0333 - -C 110 Isotropic: -0.0292 10^19kg m^-2 s^-2 A^-2 - -C 110 Eigenvalue sigma_xx 0.0012 -C 110 Eigenvector sigma_xx 0.9896 0.0159 0.1430 -C 110 Eigenvalue sigma_yy -0.0339 -C 110 Eigenvector sigma_yy -0.1422 -0.0431 0.9889 -C 110 Eigenvalue sigma_zz -0.0548 -C 110 Eigenvector sigma_zz -0.0219 0.9989 0.0404 - -C 110 Anisotropy: -0.0384 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 110 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 110 Eigenvalue sigma_xx ************ -C 110 Eigenvector sigma_xx -0.1419 0.1962 -0.9702 -C 110 Eigenvalue sigma_yy ************ -C 110 Eigenvector sigma_yy 0.3773 0.9169 0.1302 -C 110 Eigenvalue sigma_zz ************ -C 110 Eigenvector sigma_zz -0.9152 0.3476 0.2041 - -C 110 Anisotropy: ************ - -============ -Atom: C 111 -============ -C 111 Coordinates -4.039 -2.401 11.735 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 111 Eigenvalue sigma_xx ************ -C 111 Eigenvector sigma_xx 0.8407 0.5358 0.0784 -C 111 Eigenvalue sigma_yy ************ -C 111 Eigenvector sigma_yy -0.5207 0.7601 0.3888 -C 111 Eigenvalue sigma_zz ************ -C 111 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 111 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 111 Eigenvalue sigma_xx ************ -C 111 Eigenvector sigma_xx 0.9483 0.3032 0.0942 -C 111 Eigenvalue sigma_yy ************ -C 111 Eigenvector sigma_yy 0.3148 -0.8597 -0.4023 -C 111 Eigenvalue sigma_zz ************ -C 111 Eigenvector sigma_zz -0.0410 0.4111 -0.9107 - -C 111 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0211 -0.0032 0.0198 - 0.0067 0.0653 -0.0017 - 0.0242 0.0017 0.0289 - -C 111 Isotropic: 0.0385 10^19kg m^-2 s^-2 A^-2 - -C 111 Eigenvalue sigma_xx 0.0027 -C 111 Eigenvector sigma_xx -0.7665 0.0216 0.6418 -C 111 Eigenvalue sigma_yy 0.0473 -C 111 Eigenvector sigma_yy 0.6397 -0.0624 0.7661 -C 111 Eigenvalue sigma_zz 0.0654 -C 111 Eigenvector sigma_zz -0.0566 -0.9978 -0.0340 - -C 111 Anisotropy: 0.0404 - - J-coupling Diamagnetic - - -0.0150 -0.0013 -0.0123 - -0.0039 -0.0457 0.0021 - -0.0184 0.0010 -0.0164 - -C 111 Isotropic: -0.0257 10^19kg m^-2 s^-2 A^-2 - -C 111 Eigenvalue sigma_xx -0.0002 -C 111 Eigenvector sigma_xx -0.7231 0.0651 0.6876 -C 111 Eigenvalue sigma_yy -0.0310 -C 111 Eigenvector sigma_yy 0.6863 -0.0446 0.7260 -C 111 Eigenvalue sigma_zz -0.0459 -C 111 Eigenvector sigma_zz -0.0779 -0.9969 0.0124 - -C 111 Anisotropy: -0.0304 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 111 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 111 Eigenvalue sigma_xx ************ -C 111 Eigenvector sigma_xx -0.2461 0.8775 0.4117 -C 111 Eigenvalue sigma_yy ************ -C 111 Eigenvector sigma_yy 0.4186 -0.2868 0.8617 -C 111 Eigenvalue sigma_zz ************ -C 111 Eigenvector sigma_zz -0.8742 -0.3844 0.2967 - -C 111 Anisotropy: ************ - -============ -Atom: C 112 -============ -C 112 Coordinates -3.900 -3.230 12.851 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 112 Eigenvalue sigma_xx ************ -C 112 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 112 Eigenvalue sigma_yy ************ -C 112 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 112 Eigenvalue sigma_zz ************ -C 112 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 112 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 112 Eigenvalue sigma_xx ************ -C 112 Eigenvector sigma_xx 0.8889 -0.0424 0.4562 -C 112 Eigenvalue sigma_yy ************ -C 112 Eigenvector sigma_yy 0.1960 -0.8648 -0.4622 -C 112 Eigenvalue sigma_zz ************ -C 112 Eigenvector sigma_zz 0.4142 0.5003 -0.7604 - -C 112 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0077 -0.0026 0.0160 - 0.0111 0.0590 -0.0062 - 0.0103 0.0002 0.0477 - -C 112 Isotropic: 0.0381 10^19kg m^-2 s^-2 A^-2 - -C 112 Eigenvalue sigma_xx 0.0034 -C 112 Eigenvector sigma_xx -0.9533 0.0883 0.2887 -C 112 Eigenvalue sigma_yy 0.0513 -C 112 Eigenvector sigma_yy 0.3009 0.1982 0.9328 -C 112 Eigenvalue sigma_zz 0.0597 -C 112 Eigenvector sigma_zz -0.0251 -0.9762 0.2155 - -C 112 Anisotropy: 0.0324 - - J-coupling Diamagnetic - - -0.0031 -0.0017 -0.0102 - -0.0082 -0.0403 0.0047 - -0.0083 0.0021 -0.0319 - -C 112 Isotropic: -0.0251 10^19kg m^-2 s^-2 A^-2 - -C 112 Eigenvalue sigma_xx 0.0004 -C 112 Eigenvector sigma_xx -0.9483 0.1387 0.2854 -C 112 Eigenvalue sigma_yy -0.0341 -C 112 Eigenvector sigma_yy 0.3125 0.2528 0.9156 -C 112 Eigenvalue sigma_zz -0.0416 -C 112 Eigenvector sigma_zz -0.0548 -0.9575 0.2831 - -C 112 Anisotropy: -0.0247 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 112 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 112 Eigenvalue sigma_xx ************ -C 112 Eigenvector sigma_xx 0.1857 0.9650 0.1852 -C 112 Eigenvalue sigma_yy ************ -C 112 Eigenvector sigma_yy -0.2833 0.2331 -0.9303 -C 112 Eigenvalue sigma_zz ************ -C 112 Eigenvector sigma_zz -0.9409 0.1203 0.3166 - -C 112 Anisotropy: ************ - -============ -Atom: C 113 -============ -C 113 Coordinates -2.979 -2.942 13.811 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 113 Eigenvalue sigma_xx ************ -C 113 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 113 Eigenvalue sigma_yy ************ -C 113 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 113 Eigenvalue sigma_zz ************ -C 113 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 113 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 113 Eigenvalue sigma_xx ************ -C 113 Eigenvector sigma_xx 0.4969 -0.4920 0.7149 -C 113 Eigenvalue sigma_yy ************ -C 113 Eigenvector sigma_yy 0.8621 0.1849 -0.4719 -C 113 Eigenvalue sigma_zz ************ -C 113 Eigenvector sigma_zz -0.0999 -0.8508 -0.5160 - -C 113 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0098 -0.0010 0.0023 - 0.0051 0.0714 -0.0040 - -0.0116 -0.0002 0.0751 - -C 113 Isotropic: 0.0456 10^19kg m^-2 s^-2 A^-2 - -C 113 Eigenvalue sigma_xx -0.0101 -C 113 Eigenvector sigma_xx -0.9983 0.0234 -0.0539 -C 113 Eigenvalue sigma_yy 0.0705 -C 113 Eigenvector sigma_yy 0.0007 -0.9127 -0.4087 -C 113 Eigenvalue sigma_zz 0.0764 -C 113 Eigenvector sigma_zz 0.0587 0.4080 -0.9111 - -C 113 Anisotropy: 0.0462 - - J-coupling Diamagnetic - - 0.0110 -0.0007 -0.0032 - -0.0052 -0.0473 0.0030 - 0.0100 0.0018 -0.0474 - -C 113 Isotropic: -0.0279 10^19kg m^-2 s^-2 A^-2 - -C 113 Eigenvalue sigma_xx 0.0113 -C 113 Eigenvector sigma_xx -0.9973 0.0475 -0.0564 -C 113 Eigenvalue sigma_yy -0.0450 -C 113 Eigenvector sigma_yy -0.0051 0.7181 0.6959 -C 113 Eigenvalue sigma_zz -0.0501 -C 113 Eigenvector sigma_zz -0.0736 -0.6943 0.7159 - -C 113 Anisotropy: -0.0332 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 113 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 113 Eigenvalue sigma_xx ************ -C 113 Eigenvector sigma_xx 0.5709 -0.4510 0.6861 -C 113 Eigenvalue sigma_yy ************ -C 113 Eigenvector sigma_yy 0.8172 0.2313 -0.5279 -C 113 Eigenvalue sigma_zz ************ -C 113 Eigenvector sigma_zz -0.0794 -0.8620 -0.5006 - -C 113 Anisotropy: ************ - -============ -Atom: C 114 -============ -C 114 Coordinates -2.166 -1.867 13.671 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 114 Eigenvalue sigma_xx ************ -C 114 Eigenvector sigma_xx 0.8417 0.5343 0.0777 -C 114 Eigenvalue sigma_yy ************ -C 114 Eigenvector sigma_yy -0.5191 0.7612 0.3888 -C 114 Eigenvalue sigma_zz ************ -C 114 Eigenvector sigma_zz 0.1485 -0.3676 0.9180 - -C 114 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 114 Eigenvalue sigma_xx ************ -C 114 Eigenvector sigma_xx -0.0246 -0.2401 0.9704 -C 114 Eigenvalue sigma_yy ************ -C 114 Eigenvector sigma_yy -0.9825 0.1852 0.0209 -C 114 Eigenvalue sigma_zz ************ -C 114 Eigenvector sigma_zz -0.1847 -0.9529 -0.2405 - -C 114 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0144 0.0017 -0.0112 - 0.0005 0.0828 0.0016 - -0.0235 0.0023 0.0739 - -C 114 Isotropic: 0.0474 10^19kg m^-2 s^-2 A^-2 - -C 114 Eigenvalue sigma_xx -0.0177 -C 114 Eigenvector sigma_xx 0.9824 -0.0144 0.1861 -C 114 Eigenvalue sigma_yy 0.0767 -C 114 Eigenvector sigma_yy -0.1830 -0.2716 0.9448 -C 114 Eigenvalue sigma_zz 0.0833 -C 114 Eigenvector sigma_zz -0.0369 0.9623 0.2695 - -C 114 Anisotropy: 0.0537 - - J-coupling Diamagnetic - - 0.0145 -0.0002 0.0034 - 0.0009 -0.0562 0.0004 - 0.0186 0.0013 -0.0481 - -C 114 Isotropic: -0.0299 10^19kg m^-2 s^-2 A^-2 - -C 114 Eigenvalue sigma_xx 0.0164 -C 114 Eigenvector sigma_xx 0.9858 0.0068 0.1681 -C 114 Eigenvalue sigma_yy -0.0498 -C 114 Eigenvector sigma_yy -0.1676 0.1215 0.9783 -C 114 Eigenvalue sigma_zz -0.0563 -C 114 Eigenvector sigma_zz 0.0138 0.9926 -0.1209 - -C 114 Anisotropy: -0.0395 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 114 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 114 Eigenvalue sigma_xx ************ -C 114 Eigenvector sigma_xx 0.2155 0.2604 0.9411 -C 114 Eigenvalue sigma_yy ************ -C 114 Eigenvector sigma_yy 0.1881 0.9347 -0.3017 -C 114 Eigenvalue sigma_zz ************ -C 114 Eigenvector sigma_zz -0.9582 0.2420 0.1524 - -C 114 Anisotropy: ************ - -============ -Atom: C 115 -============ -C 115 Coordinates 5.199 -6.415 -0.054 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 115 Eigenvalue sigma_xx ************ -C 115 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 115 Eigenvalue sigma_yy ************ -C 115 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 115 Eigenvalue sigma_zz ************ -C 115 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 115 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 115 Eigenvalue sigma_xx ************ -C 115 Eigenvector sigma_xx 0.6928 0.2833 0.6632 -C 115 Eigenvalue sigma_yy ************ -C 115 Eigenvector sigma_yy -0.3620 -0.6588 0.6595 -C 115 Eigenvalue sigma_zz ************ -C 115 Eigenvector sigma_zz -0.6238 0.6970 0.3538 - -C 115 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0356 -0.0125 0.0195 - 0.0020 0.0180 0.0091 - -0.0036 -0.0033 0.1369 - -C 115 Isotropic: 0.0635 10^19kg m^-2 s^-2 A^-2 - -C 115 Eigenvalue sigma_xx 0.0163 -C 115 Eigenvector sigma_xx -0.2776 -0.9598 0.0415 -C 115 Eigenvalue sigma_yy 0.0366 -C 115 Eigenvector sigma_yy 0.9576 -0.2799 -0.0675 -C 115 Eigenvalue sigma_zz 0.1376 -C 115 Eigenvector sigma_zz 0.0764 0.0210 0.9969 - -C 115 Anisotropy: 0.1111 - - J-coupling Diamagnetic - - -0.0148 0.0066 -0.0064 - -0.0008 -0.0222 -0.0001 - 0.0019 -0.0014 -0.0873 - -C 115 Isotropic: -0.0414 10^19kg m^-2 s^-2 A^-2 - -C 115 Eigenvalue sigma_xx -0.0137 -C 115 Eigenvector sigma_xx 0.9438 0.3290 -0.0323 -C 115 Eigenvalue sigma_yy -0.0232 -C 115 Eigenvector sigma_yy 0.3291 -0.9443 -0.0001 -C 115 Eigenvalue sigma_zz -0.0874 -C 115 Eigenvector sigma_zz 0.0305 0.0106 0.9995 - -C 115 Anisotropy: -0.0689 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 115 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 115 Eigenvalue sigma_xx ************ -C 115 Eigenvector sigma_xx 0.8552 0.5166 0.0425 -C 115 Eigenvalue sigma_yy ************ -C 115 Eigenvector sigma_yy -0.4901 0.7793 0.3904 -C 115 Eigenvalue sigma_zz ************ -C 115 Eigenvector sigma_zz 0.1686 -0.3547 0.9197 - -C 115 Anisotropy: ************ - -============ -Atom: C 116 -============ -C 116 Coordinates 4.112 -7.184 -0.775 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 116 Eigenvalue sigma_xx ************ -C 116 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -C 116 Eigenvalue sigma_yy ************ -C 116 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 116 Eigenvalue sigma_zz ************ -C 116 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 116 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 116 Eigenvalue sigma_xx ************ -C 116 Eigenvector sigma_xx 0.7857 0.6157 -0.0606 -C 116 Eigenvalue sigma_yy ************ -C 116 Eigenvector sigma_yy -0.5502 0.7401 0.3867 -C 116 Eigenvalue sigma_zz ************ -C 116 Eigenvector sigma_zz 0.2829 -0.2705 0.9202 - -C 116 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0079 -0.0329 0.0352 - -0.0228 -0.0015 0.0209 - -0.0067 0.0092 0.0873 - -C 116 Isotropic: 0.0313 10^19kg m^-2 s^-2 A^-2 - -C 116 Eigenvalue sigma_xx -0.0287 -C 116 Eigenvector sigma_xx 0.6381 0.7497 -0.1753 -C 116 Eigenvalue sigma_yy 0.0314 -C 116 Eigenvector sigma_yy 0.7593 -0.6505 -0.0182 -C 116 Eigenvalue sigma_zz 0.0910 -C 116 Eigenvector sigma_zz 0.1276 0.1215 0.9843 - -C 116 Anisotropy: 0.0897 - - J-coupling Diamagnetic - - -0.0119 0.0139 -0.0133 - 0.0190 -0.0086 -0.0059 - -0.0178 -0.0061 -0.0699 - -C 116 Isotropic: -0.0301 10^19kg m^-2 s^-2 A^-2 - -C 116 Eigenvalue sigma_xx 0.0091 -C 116 Eigenvector sigma_xx 0.6882 0.7005 -0.1891 -C 116 Eigenvalue sigma_yy -0.0257 -C 116 Eigenvector sigma_yy 0.6861 -0.7131 -0.1445 -C 116 Eigenvalue sigma_zz -0.0738 -C 116 Eigenvector sigma_zz 0.2361 0.0303 0.9713 - -C 116 Anisotropy: -0.0655 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 116 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 116 Eigenvalue sigma_xx ************ -C 116 Eigenvector sigma_xx 0.8424 0.5362 0.0528 -C 116 Eigenvalue sigma_yy ************ -C 116 Eigenvector sigma_yy -0.5120 0.7661 0.3887 -C 116 Eigenvalue sigma_zz ************ -C 116 Eigenvector sigma_zz 0.1680 -0.3544 0.9199 - -C 116 Anisotropy: ************ - -============ -Atom: C 117 -============ -C 117 Coordinates 4.781 -3.243 2.658 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 117 Eigenvalue sigma_xx ************ -C 117 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 117 Eigenvalue sigma_yy ************ -C 117 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 117 Eigenvalue sigma_zz ************ -C 117 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 117 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 117 Eigenvalue sigma_xx ************ -C 117 Eigenvector sigma_xx 0.9691 0.2436 -0.0384 -C 117 Eigenvalue sigma_yy ************ -C 117 Eigenvector sigma_yy -0.2086 0.8928 0.3993 -C 117 Eigenvalue sigma_zz ************ -C 117 Eigenvector sigma_zz 0.1316 -0.3790 0.9160 - -C 117 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0521 0.0032 -0.0024 - 0.0148 0.0292 0.0104 - -0.0305 0.0062 0.0623 - -C 117 Isotropic: 0.0131 10^19kg m^-2 s^-2 A^-2 - -C 117 Eigenvalue sigma_xx 0.0291 -C 117 Eigenvector sigma_xx 0.1428 0.9747 -0.1718 -C 117 Eigenvalue sigma_yy -0.0556 -C 117 Eigenvector sigma_yy 0.9823 -0.1184 0.1451 -C 117 Eigenvalue sigma_zz 0.0660 -C 117 Eigenvector sigma_zz 0.1211 -0.1895 -0.9744 - -C 117 Anisotropy: 0.0792 - - J-coupling Diamagnetic - - 0.0318 -0.0139 0.0163 - -0.0117 -0.0458 -0.0031 - 0.0211 -0.0011 -0.0611 - -C 117 Isotropic: -0.0250 10^19kg m^-2 s^-2 A^-2 - -C 117 Eigenvalue sigma_xx 0.0375 -C 117 Eigenvector sigma_xx -0.9701 0.1542 -0.1872 -C 117 Eigenvalue sigma_yy -0.0478 -C 117 Eigenvector sigma_yy 0.1471 0.9878 0.0509 -C 117 Eigenvalue sigma_zz -0.0648 -C 117 Eigenvector sigma_zz -0.1928 -0.0218 0.9810 - -C 117 Anisotropy: -0.0596 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 117 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 117 Eigenvalue sigma_xx ************ -C 117 Eigenvector sigma_xx -0.9004 -0.4349 -0.0131 -C 117 Eigenvalue sigma_yy ************ -C 117 Eigenvector sigma_yy 0.1614 -0.3619 0.9181 -C 117 Eigenvalue sigma_zz ************ -C 117 Eigenvector sigma_zz 0.4040 -0.8246 -0.3961 - -C 117 Anisotropy: ************ - -============ -Atom: C 118 -============ -C 118 Coordinates 7.404 -3.154 3.699 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 118 Eigenvalue sigma_xx ************ -C 118 Eigenvector sigma_xx 0.8430 0.5323 0.0769 -C 118 Eigenvalue sigma_yy ************ -C 118 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -C 118 Eigenvalue sigma_zz ************ -C 118 Eigenvector sigma_zz 0.1484 -0.3675 0.9181 - -C 118 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 118 Eigenvalue sigma_xx ************ -C 118 Eigenvector sigma_xx 0.9785 -0.1089 -0.1752 -C 118 Eigenvalue sigma_yy ************ -C 118 Eigenvector sigma_yy 0.1708 0.9039 0.3922 -C 118 Eigenvalue sigma_zz ************ -C 118 Eigenvector sigma_zz -0.1157 0.4137 -0.9031 - -C 118 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0190 -0.0044 0.0084 - -0.0063 0.0680 0.0045 - 0.0060 0.0013 0.0777 - -C 118 Isotropic: 0.0422 10^19kg m^-2 s^-2 A^-2 - -C 118 Eigenvalue sigma_xx -0.0198 -C 118 Eigenvector sigma_xx 0.9952 0.0630 -0.0752 -C 118 Eigenvalue sigma_yy 0.0677 -C 118 Eigenvector sigma_yy 0.0786 -0.9710 0.2259 -C 118 Eigenvalue sigma_zz 0.0788 -C 118 Eigenvector sigma_zz 0.0588 0.2307 0.9712 - -C 118 Anisotropy: 0.0549 - - J-coupling Diamagnetic - - 0.0125 0.0020 -0.0060 - 0.0009 -0.0486 -0.0010 - 0.0053 -0.0010 -0.0511 - -C 118 Isotropic: -0.0291 10^19kg m^-2 s^-2 A^-2 - -C 118 Eigenvalue sigma_xx 0.0126 -C 118 Eigenvector sigma_xx 0.9997 0.0238 -0.0056 -C 118 Eigenvalue sigma_yy -0.0483 -C 118 Eigenvector sigma_yy -0.0243 0.9411 -0.3371 -C 118 Eigenvalue sigma_zz -0.0514 -C 118 Eigenvector sigma_zz -0.0028 0.3372 0.9414 - -C 118 Anisotropy: -0.0336 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 118 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 118 Eigenvalue sigma_xx ************ -C 118 Eigenvector sigma_xx 0.9899 -0.0383 -0.1362 -C 118 Eigenvalue sigma_yy ************ -C 118 Eigenvector sigma_yy 0.1373 0.0288 0.9901 -C 118 Eigenvalue sigma_zz ************ -C 118 Eigenvector sigma_zz 0.0340 0.9989 -0.0337 - -C 118 Anisotropy: ************ - -============ -Atom: C 119 -============ -C 119 Coordinates 6.731 -1.575 1.362 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 119 Eigenvalue sigma_xx ************ -C 119 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 119 Eigenvalue sigma_yy ************ -C 119 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 119 Eigenvalue sigma_zz ************ -C 119 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 119 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 119 Eigenvalue sigma_xx ************ -C 119 Eigenvector sigma_xx -0.9691 -0.0986 0.2263 -C 119 Eigenvalue sigma_yy ************ -C 119 Eigenvector sigma_yy 0.0975 -0.9951 -0.0158 -C 119 Eigenvalue sigma_zz ************ -C 119 Eigenvector sigma_zz -0.2267 -0.0067 -0.9739 - -C 119 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0537 -0.0053 0.0035 - 0.0044 0.1365 0.0013 - -0.0529 -0.0048 0.1525 - -C 119 Isotropic: 0.0784 10^19kg m^-2 s^-2 A^-2 - -C 119 Eigenvalue sigma_xx -0.0567 -C 119 Eigenvector sigma_xx 0.9931 0.0034 0.1171 -C 119 Eigenvalue sigma_yy 0.1364 -C 119 Eigenvector sigma_yy 0.0138 -0.9960 -0.0882 -C 119 Eigenvalue sigma_zz 0.1556 -C 119 Eigenvector sigma_zz -0.1164 -0.0892 0.9892 - -C 119 Anisotropy: 0.1157 - - J-coupling Diamagnetic - - 0.0390 -0.0009 -0.0012 - -0.0004 -0.0802 0.0013 - 0.0302 0.0015 -0.0893 - -C 119 Isotropic: -0.0435 10^19kg m^-2 s^-2 A^-2 - -C 119 Eigenvalue sigma_xx 0.0406 -C 119 Eigenvector sigma_xx -0.9938 0.0041 -0.1108 -C 119 Eigenvalue sigma_yy -0.0800 -C 119 Eigenvector sigma_yy 0.0108 -0.9910 -0.1337 -C 119 Eigenvalue sigma_zz -0.0911 -C 119 Eigenvector sigma_zz 0.1103 0.1341 -0.9848 - -C 119 Anisotropy: -0.0714 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 119 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 119 Eigenvalue sigma_xx ************ -C 119 Eigenvector sigma_xx -0.9345 -0.3500 -0.0646 -C 119 Eigenvalue sigma_yy ************ -C 119 Eigenvector sigma_yy 0.0908 -0.4100 0.9076 -C 119 Eigenvalue sigma_zz ************ -C 119 Eigenvector sigma_zz 0.3441 -0.8423 -0.4149 - -C 119 Anisotropy: ************ - -============ -Atom: C 120 -============ -C 120 Coordinates 5.779 -1.135 0.448 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 120 Eigenvalue sigma_xx ************ -C 120 Eigenvector sigma_xx 0.8436 0.5315 0.0765 -C 120 Eigenvalue sigma_yy ************ -C 120 Eigenvector sigma_yy -0.5161 0.7631 0.3888 -C 120 Eigenvalue sigma_zz ************ -C 120 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 120 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 120 Eigenvalue sigma_xx ************ -C 120 Eigenvector sigma_xx 0.9327 0.3037 -0.1945 -C 120 Eigenvalue sigma_yy ************ -C 120 Eigenvector sigma_yy 0.3442 -0.9107 0.2286 -C 120 Eigenvalue sigma_zz ************ -C 120 Eigenvector sigma_zz 0.1077 0.2801 0.9539 - -C 120 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0644 -0.0122 0.0148 - 0.0163 0.0665 -0.0010 - -0.0135 -0.0067 0.0763 - -C 120 Isotropic: 0.0261 10^19kg m^-2 s^-2 A^-2 - -C 120 Eigenvalue sigma_xx -0.0645 -C 120 Eigenvector sigma_xx 0.9999 -0.0157 -0.0048 -C 120 Eigenvalue sigma_yy 0.0652 -C 120 Eigenvector sigma_yy 0.0165 0.9455 0.3252 -C 120 Eigenvalue sigma_zz 0.0776 -C 120 Eigenvector sigma_zz -0.0006 -0.3252 0.9456 - -C 120 Anisotropy: 0.0773 - - J-coupling Diamagnetic - - 0.0474 0.0003 -0.0051 - -0.0048 -0.0466 0.0016 - 0.0115 0.0019 -0.0565 - -C 120 Isotropic: -0.0186 10^19kg m^-2 s^-2 A^-2 - -C 120 Eigenvalue sigma_xx -0.0463 -C 120 Eigenvector sigma_xx -0.0173 -0.9844 -0.1750 -C 120 Eigenvalue sigma_yy 0.0476 -C 120 Eigenvector sigma_yy 0.9993 -0.0230 0.0305 -C 120 Eigenvalue sigma_zz -0.0569 -C 120 Eigenvector sigma_zz -0.0341 -0.1744 0.9841 - -C 120 Anisotropy: -0.0575 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 120 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 120 Eigenvalue sigma_xx ************ -C 120 Eigenvector sigma_xx -0.9377 -0.2908 0.1899 -C 120 Eigenvalue sigma_yy ************ -C 120 Eigenvector sigma_yy 0.3119 -0.9456 0.0921 -C 120 Eigenvalue sigma_zz ************ -C 120 Eigenvector sigma_zz -0.1528 -0.1456 -0.9775 - -C 120 Anisotropy: ************ - -============ -Atom: C 121 -============ -C 121 Coordinates 7.864 -0.814 1.558 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 121 Eigenvalue sigma_xx ************ -C 121 Eigenvector sigma_xx 0.8426 0.5330 0.0772 -C 121 Eigenvalue sigma_yy ************ -C 121 Eigenvector sigma_yy -0.5178 0.7621 0.3888 -C 121 Eigenvalue sigma_zz ************ -C 121 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 121 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 121 Eigenvalue sigma_xx ************ -C 121 Eigenvector sigma_xx 0.2504 0.9525 0.1734 -C 121 Eigenvalue sigma_yy ************ -C 121 Eigenvector sigma_yy -0.9201 0.1784 0.3488 -C 121 Eigenvalue sigma_zz ************ -C 121 Eigenvector sigma_zz 0.3013 -0.2469 0.9210 - -C 121 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0583 0.0020 -0.0031 - 0.0020 0.0893 -0.0078 - 0.0019 -0.0129 0.1032 - -C 121 Isotropic: 0.0448 10^19kg m^-2 s^-2 A^-2 - -C 121 Eigenvalue sigma_xx -0.0583 -C 121 Eigenvector sigma_xx 0.9999 -0.0133 0.0028 -C 121 Eigenvalue sigma_yy 0.0838 -C 121 Eigenvector sigma_yy 0.0104 0.8823 0.4706 -C 121 Eigenvalue sigma_zz 0.1088 -C 121 Eigenvector sigma_zz -0.0087 -0.4705 0.8823 - -C 121 Anisotropy: 0.0960 - - J-coupling Diamagnetic - - 0.0405 -0.0012 -0.0032 - 0.0012 -0.0511 0.0018 - 0.0068 0.0025 -0.0582 - -C 121 Isotropic: -0.0229 10^19kg m^-2 s^-2 A^-2 - -C 121 Eigenvalue sigma_xx 0.0405 -C 121 Eigenvector sigma_xx 0.9998 0.0004 0.0183 -C 121 Eigenvalue sigma_yy -0.0505 -C 121 Eigenvector sigma_yy -0.0053 0.9631 0.2691 -C 121 Eigenvalue sigma_zz -0.0588 -C 121 Eigenvector sigma_zz -0.0175 -0.2691 0.9630 - -C 121 Anisotropy: -0.0538 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 121 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 121 Eigenvalue sigma_xx ************ -C 121 Eigenvector sigma_xx 0.3167 0.9389 0.1352 -C 121 Eigenvalue sigma_yy ************ -C 121 Eigenvector sigma_yy -0.8952 0.2487 0.3698 -C 121 Eigenvalue sigma_zz ************ -C 121 Eigenvector sigma_zz 0.3136 -0.2382 0.9192 - -C 121 Anisotropy: ************ - -============ -Atom: C 122 -============ -C 122 Coordinates 8.033 0.388 0.875 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 122 Eigenvalue sigma_xx ************ -C 122 Eigenvector sigma_xx 0.8414 0.5348 0.0780 -C 122 Eigenvalue sigma_yy ************ -C 122 Eigenvector sigma_yy -0.5197 0.7608 0.3888 -C 122 Eigenvalue sigma_zz ************ -C 122 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 122 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 122 Eigenvalue sigma_xx ************ -C 122 Eigenvector sigma_xx -0.1547 -0.9451 -0.2879 -C 122 Eigenvalue sigma_yy ************ -C 122 Eigenvector sigma_yy 0.9665 -0.0843 -0.2425 -C 122 Eigenvalue sigma_zz ************ -C 122 Eigenvector sigma_zz -0.2049 0.3158 -0.9264 - -C 122 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0543 0.0078 -0.0079 - 0.0165 0.0851 -0.0018 - -0.0107 -0.0111 0.1081 - -C 122 Isotropic: 0.0463 10^19kg m^-2 s^-2 A^-2 - -C 122 Eigenvalue sigma_xx -0.0558 -C 122 Eigenvector sigma_xx -0.9951 0.0833 -0.0532 -C 122 Eigenvalue sigma_yy 0.0840 -C 122 Eigenvector sigma_yy -0.0650 -0.9572 -0.2819 -C 122 Eigenvalue sigma_zz 0.1106 -C 122 Eigenvector sigma_zz 0.0744 0.2771 -0.9580 - -C 122 Anisotropy: 0.0965 - - J-coupling Diamagnetic - - 0.0383 -0.0046 -0.0008 - -0.0064 -0.0514 0.0014 - 0.0140 0.0024 -0.0634 - -C 122 Isotropic: -0.0255 10^19kg m^-2 s^-2 A^-2 - -C 122 Eigenvalue sigma_xx 0.0391 -C 122 Eigenvector sigma_xx 0.9963 -0.0592 0.0631 -C 122 Eigenvalue sigma_yy -0.0514 -C 122 Eigenvector sigma_yy -0.0469 -0.9823 -0.1812 -C 122 Eigenvalue sigma_zz -0.0642 -C 122 Eigenvector sigma_zz -0.0727 -0.1775 0.9814 - -C 122 Anisotropy: -0.0581 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 122 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 122 Eigenvalue sigma_xx ************ -C 122 Eigenvector sigma_xx -0.2241 -0.9424 -0.2485 -C 122 Eigenvalue sigma_yy ************ -C 122 Eigenvector sigma_yy -0.4013 -0.1432 0.9047 -C 122 Eigenvalue sigma_zz ************ -C 122 Eigenvector sigma_zz 0.8881 -0.3024 0.3461 - -C 122 Anisotropy: ************ - -============ -Atom: C 123 -============ -C 123 Coordinates 7.062 0.812 0.018 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 123 Eigenvalue sigma_xx ************ -C 123 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 123 Eigenvalue sigma_yy ************ -C 123 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 123 Eigenvalue sigma_zz ************ -C 123 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 123 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 123 Eigenvalue sigma_xx ************ -C 123 Eigenvector sigma_xx -0.6238 -0.7474 -0.2288 -C 123 Eigenvalue sigma_yy ************ -C 123 Eigenvector sigma_yy 0.5528 -0.6288 0.5468 -C 123 Eigenvalue sigma_zz ************ -C 123 Eigenvector sigma_zz 0.5525 -0.2146 -0.8054 - -C 123 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0399 -0.0048 0.0021 - 0.0039 0.0981 0.0071 - -0.0287 -0.0037 0.1194 - -C 123 Isotropic: 0.0592 10^19kg m^-2 s^-2 A^-2 - -C 123 Eigenvalue sigma_xx -0.0410 -C 123 Eigenvector sigma_xx -0.9966 -0.0022 -0.0826 -C 123 Eigenvalue sigma_yy 0.0980 -C 123 Eigenvector sigma_yy 0.0040 0.9972 -0.0750 -C 123 Eigenvalue sigma_zz 0.1207 -C 123 Eigenvector sigma_zz -0.0825 0.0750 0.9938 - -C 123 Anisotropy: 0.0922 - - J-coupling Diamagnetic - - 0.0305 0.0002 -0.0024 - 0.0024 -0.0684 -0.0004 - 0.0217 0.0000 -0.0814 - -C 123 Isotropic: -0.0398 10^19kg m^-2 s^-2 A^-2 - -C 123 Eigenvalue sigma_xx 0.0314 -C 123 Eigenvector sigma_xx 0.9963 0.0128 0.0854 -C 123 Eigenvalue sigma_yy -0.0684 -C 123 Eigenvector sigma_yy -0.0107 0.9996 -0.0252 -C 123 Eigenvalue sigma_zz -0.0822 -C 123 Eigenvector sigma_zz 0.0856 -0.0241 -0.9960 - -C 123 Anisotropy: -0.0637 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 123 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 123 Eigenvalue sigma_xx ************ -C 123 Eigenvector sigma_xx 0.6919 0.6699 0.2693 -C 123 Eigenvalue sigma_yy ************ -C 123 Eigenvector sigma_yy -0.1261 0.4794 -0.8685 -C 123 Eigenvalue sigma_zz ************ -C 123 Eigenvector sigma_zz -0.7109 0.5669 0.4161 - -C 123 Anisotropy: ************ - -============ -Atom: C 124 -============ -C 124 Coordinates 5.951 0.061 -0.208 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 124 Eigenvalue sigma_xx ************ -C 124 Eigenvector sigma_xx 0.8429 0.5326 0.0770 -C 124 Eigenvalue sigma_yy ************ -C 124 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 124 Eigenvalue sigma_zz ************ -C 124 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 124 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 124 Eigenvalue sigma_xx ************ -C 124 Eigenvector sigma_xx 0.8706 0.4893 -0.0521 -C 124 Eigenvalue sigma_yy ************ -C 124 Eigenvector sigma_yy -0.3837 0.6086 -0.6946 -C 124 Eigenvalue sigma_zz ************ -C 124 Eigenvector sigma_zz -0.3081 0.6246 0.7175 - -C 124 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0520 -0.0167 0.0164 - 0.0002 0.0644 0.0018 - -0.0026 -0.0045 0.0788 - -C 124 Isotropic: 0.0304 10^19kg m^-2 s^-2 A^-2 - -C 124 Eigenvalue sigma_xx -0.0529 -C 124 Eigenvector sigma_xx 0.9963 0.0695 -0.0515 -C 124 Eigenvalue sigma_yy 0.0648 -C 124 Eigenvector sigma_yy -0.0626 0.9902 0.1252 -C 124 Eigenvalue sigma_zz 0.0794 -C 124 Eigenvector sigma_zz -0.0597 0.1215 -0.9908 - -C 124 Anisotropy: 0.0735 - - J-coupling Diamagnetic - - 0.0397 0.0040 -0.0072 - 0.0062 -0.0462 -0.0003 - 0.0028 -0.0001 -0.0549 - -C 124 Isotropic: -0.0205 10^19kg m^-2 s^-2 A^-2 - -C 124 Eigenvalue sigma_xx 0.0400 -C 124 Eigenvector sigma_xx -0.9980 -0.0589 0.0235 -C 124 Eigenvalue sigma_yy -0.0465 -C 124 Eigenvector sigma_yy 0.0590 -0.9983 0.0039 -C 124 Eigenvalue sigma_zz -0.0550 -C 124 Eigenvector sigma_zz -0.0232 -0.0052 -0.9997 - -C 124 Anisotropy: -0.0517 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 124 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 124 Eigenvalue sigma_xx ************ -C 124 Eigenvector sigma_xx 0.8141 0.5536 -0.1751 -C 124 Eigenvalue sigma_yy ************ -C 124 Eigenvector sigma_yy -0.3965 0.3096 -0.8643 -C 124 Eigenvalue sigma_zz ************ -C 124 Eigenvector sigma_zz -0.4242 0.7731 0.4716 - -C 124 Anisotropy: ************ - -============ -Atom: C 125 -============ -C 125 Coordinates 8.101 -4.257 4.098 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 125 Eigenvalue sigma_xx ************ -C 125 Eigenvector sigma_xx 0.8439 0.5311 0.0764 -C 125 Eigenvalue sigma_yy ************ -C 125 Eigenvector sigma_yy -0.5157 0.7635 0.3889 -C 125 Eigenvalue sigma_zz ************ -C 125 Eigenvector sigma_zz 0.1482 -0.3675 0.9181 - -C 125 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 125 Eigenvalue sigma_xx ************ -C 125 Eigenvector sigma_xx 0.9677 -0.1864 -0.1697 -C 125 Eigenvalue sigma_yy ************ -C 125 Eigenvector sigma_yy 0.2420 0.8758 0.4176 -C 125 Eigenvalue sigma_zz ************ -C 125 Eigenvector sigma_zz 0.0707 -0.4452 0.8926 - -C 125 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0025 -0.0049 0.0111 - -0.0146 0.0615 0.0084 - 0.0161 0.0023 0.0773 - -C 125 Isotropic: 0.0454 10^19kg m^-2 s^-2 A^-2 - -C 125 Eigenvalue sigma_xx -0.0064 -C 125 Eigenvector sigma_xx 0.9738 0.1527 -0.1683 -C 125 Eigenvalue sigma_yy 0.0623 -C 125 Eigenvector sigma_yy 0.1824 -0.9670 0.1781 -C 125 Eigenvalue sigma_zz 0.0803 -C 125 Eigenvector sigma_zz 0.1356 0.2041 0.9695 - -C 125 Anisotropy: 0.0523 - - J-coupling Diamagnetic - - -0.0015 0.0032 -0.0100 - 0.0085 -0.0387 -0.0047 - -0.0050 -0.0012 -0.0473 - -C 125 Isotropic: -0.0292 10^19kg m^-2 s^-2 A^-2 - -C 125 Eigenvalue sigma_xx 0.0007 -C 125 Eigenvector sigma_xx 0.9743 0.1564 -0.1621 -C 125 Eigenvalue sigma_yy -0.0393 -C 125 Eigenvector sigma_yy 0.1853 -0.9656 0.1825 -C 125 Eigenvalue sigma_zz -0.0489 -C 125 Eigenvector sigma_zz 0.1279 0.2079 0.9698 - -C 125 Anisotropy: -0.0296 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 125 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 125 Eigenvalue sigma_xx ************ -C 125 Eigenvector sigma_xx -0.9572 0.2194 0.1888 -C 125 Eigenvalue sigma_yy ************ -C 125 Eigenvector sigma_yy -0.2786 -0.8748 -0.3963 -C 125 Eigenvalue sigma_zz ************ -C 125 Eigenvector sigma_zz 0.0782 -0.4320 0.8985 - -C 125 Anisotropy: ************ - -============ -Atom: C 126 -============ -C 126 Coordinates 7.280 -2.092 4.595 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 126 Eigenvalue sigma_xx ************ -C 126 Eigenvector sigma_xx 0.8424 0.5333 0.0773 -C 126 Eigenvalue sigma_yy ************ -C 126 Eigenvector sigma_yy -0.5181 0.7619 0.3888 -C 126 Eigenvalue sigma_zz ************ -C 126 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 126 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 126 Eigenvalue sigma_xx ************ -C 126 Eigenvector sigma_xx -0.9731 0.0558 0.2235 -C 126 Eigenvalue sigma_yy ************ -C 126 Eigenvector sigma_yy 0.1107 0.9642 0.2409 -C 126 Eigenvalue sigma_zz ************ -C 126 Eigenvector sigma_zz 0.2021 -0.2592 0.9445 - -C 126 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0104 -0.0038 0.0093 - 0.0004 0.0726 -0.0001 - 0.0108 0.0007 0.0564 - -C 126 Isotropic: 0.0395 10^19kg m^-2 s^-2 A^-2 - -C 126 Eigenvalue sigma_xx -0.0119 -C 126 Eigenvector sigma_xx 0.9891 0.0204 -0.1457 -C 126 Eigenvalue sigma_yy 0.0579 -C 126 Eigenvector sigma_yy 0.1459 -0.0040 0.9893 -C 126 Eigenvalue sigma_zz 0.0727 -C 126 Eigenvector sigma_zz -0.0196 0.9998 0.0069 - -C 126 Anisotropy: 0.0497 - - J-coupling Diamagnetic - - 0.0057 0.0016 -0.0065 - -0.0048 -0.0523 0.0023 - -0.0012 -0.0013 -0.0378 - -C 126 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 - -C 126 Eigenvalue sigma_xx 0.0061 -C 126 Eigenvector sigma_xx 0.9957 -0.0283 -0.0878 -C 126 Eigenvalue sigma_yy -0.0382 -C 126 Eigenvector sigma_yy 0.0886 0.0256 0.9957 -C 126 Eigenvalue sigma_zz -0.0523 -C 126 Eigenvector sigma_zz 0.0259 0.9993 -0.0280 - -C 126 Anisotropy: -0.0363 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 126 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 126 Eigenvalue sigma_xx ************ -C 126 Eigenvector sigma_xx -0.9750 0.0341 0.2195 -C 126 Eigenvalue sigma_yy ************ -C 126 Eigenvector sigma_yy 0.0830 0.9725 0.2176 -C 126 Eigenvalue sigma_zz ************ -C 126 Eigenvector sigma_zz 0.2060 -0.2304 0.9510 - -C 126 Anisotropy: ************ - -============ -Atom: C 127 -============ -C 127 Coordinates 7.873 -2.162 5.848 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 127 Eigenvalue sigma_xx ************ -C 127 Eigenvector sigma_xx 0.8355 0.5433 0.0818 -C 127 Eigenvalue sigma_yy ************ -C 127 Eigenvector sigma_yy -0.5288 0.7546 0.3886 -C 127 Eigenvalue sigma_zz ************ -C 127 Eigenvector sigma_zz 0.1494 -0.3679 0.9178 - -C 127 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 127 Eigenvalue sigma_xx ************ -C 127 Eigenvector sigma_xx -0.9738 -0.1263 0.1893 -C 127 Eigenvalue sigma_yy ************ -C 127 Eigenvector sigma_yy -0.0571 0.9409 0.3339 -C 127 Eigenvalue sigma_zz ************ -C 127 Eigenvector sigma_zz 0.2203 -0.3143 0.9234 - -C 127 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0146 -0.0021 0.0164 - 0.0017 0.0741 -0.0004 - 0.0284 0.0048 0.0339 - -C 127 Isotropic: 0.0408 10^19kg m^-2 s^-2 A^-2 - -C 127 Eigenvalue sigma_xx -0.0002 -C 127 Eigenvector sigma_xx 0.8351 0.0180 -0.5498 -C 127 Eigenvalue sigma_yy 0.0485 -C 127 Eigenvector sigma_yy 0.5497 -0.0679 0.8326 -C 127 Eigenvalue sigma_zz 0.0742 -C 127 Eigenvector sigma_zz 0.0224 0.9975 0.0666 - -C 127 Anisotropy: 0.0500 - - J-coupling Diamagnetic - - -0.0133 0.0020 -0.0117 - -0.0044 -0.0513 0.0028 - -0.0179 -0.0021 -0.0197 - -C 127 Isotropic: -0.0281 10^19kg m^-2 s^-2 A^-2 - -C 127 Eigenvalue sigma_xx -0.0013 -C 127 Eigenvector sigma_xx -0.7782 0.0236 0.6276 -C 127 Eigenvalue sigma_yy -0.0316 -C 127 Eigenvector sigma_yy 0.6271 -0.0242 0.7786 -C 127 Eigenvalue sigma_zz -0.0513 -C 127 Eigenvector sigma_zz -0.0335 -0.9994 -0.0040 - -C 127 Anisotropy: -0.0349 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 127 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 127 Eigenvalue sigma_xx ************ -C 127 Eigenvector sigma_xx -0.9739 -0.1253 0.1894 -C 127 Eigenvalue sigma_yy ************ -C 127 Eigenvector sigma_yy -0.0561 0.9409 0.3341 -C 127 Eigenvalue sigma_zz ************ -C 127 Eigenvector sigma_zz 0.2201 -0.3147 0.9233 - -C 127 Anisotropy: ************ - -============ -Atom: C 128 -============ -C 128 Coordinates 8.554 -3.292 6.223 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 128 Eigenvalue sigma_xx ************ -C 128 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 128 Eigenvalue sigma_yy ************ -C 128 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 128 Eigenvalue sigma_zz ************ -C 128 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 128 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 128 Eigenvalue sigma_xx ************ -C 128 Eigenvector sigma_xx 0.9089 0.4016 -0.1122 -C 128 Eigenvalue sigma_yy ************ -C 128 Eigenvector sigma_yy -0.3416 0.8714 0.3521 -C 128 Eigenvalue sigma_zz ************ -C 128 Eigenvector sigma_zz 0.2392 -0.2817 0.9292 - -C 128 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0291 -0.0027 0.0212 - -0.0059 0.0694 0.0028 - 0.0416 0.0059 0.0326 - -C 128 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 - -C 128 Eigenvalue sigma_xx -0.0011 -C 128 Eigenvector sigma_xx 0.7238 0.0864 -0.6846 -C 128 Eigenvalue sigma_yy 0.0623 -C 128 Eigenvector sigma_yy 0.6888 -0.0295 0.7244 -C 128 Eigenvalue sigma_zz 0.0699 -C 128 Eigenvector sigma_zz -0.0424 0.9958 0.0808 - -C 128 Anisotropy: 0.0393 - - J-coupling Diamagnetic - - -0.0246 0.0023 -0.0150 - 0.0021 -0.0476 -0.0018 - -0.0275 -0.0035 -0.0162 - -C 128 Isotropic: -0.0295 10^19kg m^-2 s^-2 A^-2 - -C 128 Eigenvalue sigma_xx 0.0015 -C 128 Eigenvector sigma_xx -0.6331 -0.0694 0.7709 -C 128 Eigenvalue sigma_yy -0.0421 -C 128 Eigenvector sigma_yy 0.7723 0.0094 0.6351 -C 128 Eigenvalue sigma_zz -0.0478 -C 128 Eigenvector sigma_zz -0.0513 0.9975 0.0477 - -C 128 Anisotropy: -0.0276 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 128 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 128 Eigenvalue sigma_xx ************ -C 128 Eigenvector sigma_xx 0.9140 0.3901 -0.1111 -C 128 Eigenvalue sigma_yy ************ -C 128 Eigenvector sigma_yy -0.3300 0.8744 0.3558 -C 128 Eigenvalue sigma_zz ************ -C 128 Eigenvector sigma_zz 0.2359 -0.2885 0.9280 - -C 128 Anisotropy: ************ - -============ -Atom: C 129 -============ -C 129 Coordinates 8.684 -4.332 5.366 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 129 Eigenvalue sigma_xx ************ -C 129 Eigenvector sigma_xx 0.8428 0.5326 0.0770 -C 129 Eigenvalue sigma_yy ************ -C 129 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -C 129 Eigenvalue sigma_zz ************ -C 129 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 129 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 129 Eigenvalue sigma_xx ************ -C 129 Eigenvector sigma_xx 0.9368 0.3268 -0.1248 -C 129 Eigenvalue sigma_yy ************ -C 129 Eigenvector sigma_yy -0.2755 0.9091 0.3126 -C 129 Eigenvalue sigma_zz ************ -C 129 Eigenvector sigma_zz 0.2156 -0.2584 0.9417 - -C 129 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0208 -0.0046 0.0175 - -0.0150 0.0611 0.0071 - 0.0361 0.0039 0.0536 - -C 129 Isotropic: 0.0452 10^19kg m^-2 s^-2 A^-2 - -C 129 Eigenvalue sigma_xx 0.0036 -C 129 Eigenvector sigma_xx -0.8562 -0.1915 0.4798 -C 129 Eigenvalue sigma_yy 0.0633 -C 129 Eigenvector sigma_yy 0.1686 -0.9815 -0.0908 -C 129 Eigenvalue sigma_zz 0.0686 -C 129 Eigenvector sigma_zz 0.4883 0.0032 0.8727 - -C 129 Anisotropy: 0.0352 - - J-coupling Diamagnetic - - -0.0192 0.0026 -0.0141 - 0.0086 -0.0387 -0.0058 - -0.0208 -0.0032 -0.0305 - -C 129 Isotropic: -0.0295 10^19kg m^-2 s^-2 A^-2 - -C 129 Eigenvalue sigma_xx -0.0050 -C 129 Eigenvector sigma_xx 0.7904 0.2079 -0.5763 -C 129 Eigenvalue sigma_yy -0.0402 -C 129 Eigenvector sigma_yy -0.2279 0.9729 0.0385 -C 129 Eigenvalue sigma_zz -0.0432 -C 129 Eigenvector sigma_zz 0.5687 0.1009 0.8163 - -C 129 Anisotropy: -0.0207 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 129 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 129 Eigenvalue sigma_xx ************ -C 129 Eigenvector sigma_xx 0.9677 0.2019 -0.1508 -C 129 Eigenvalue sigma_yy ************ -C 129 Eigenvector sigma_yy -0.1446 0.9349 0.3240 -C 129 Eigenvalue sigma_zz ************ -C 129 Eigenvector sigma_zz 0.2064 -0.2917 0.9340 - -C 129 Anisotropy: ************ - -============ -Atom: C 130 -============ -C 130 Coordinates 4.151 -4.467 2.723 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 130 Eigenvalue sigma_xx ************ -C 130 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 130 Eigenvalue sigma_yy ************ -C 130 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 130 Eigenvalue sigma_zz ************ -C 130 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 130 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 130 Eigenvalue sigma_xx ************ -C 130 Eigenvector sigma_xx -0.9625 -0.2672 -0.0472 -C 130 Eigenvalue sigma_yy ************ -C 130 Eigenvector sigma_yy -0.0065 -0.1515 0.9884 -C 130 Eigenvalue sigma_zz ************ -C 130 Eigenvector sigma_zz -0.2713 0.9516 0.1441 - -C 130 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0320 0.0112 -0.0015 - 0.0176 0.0026 0.0186 - -0.0279 0.0114 0.0628 - -C 130 Isotropic: 0.0111 10^19kg m^-2 s^-2 A^-2 - -C 130 Eigenvalue sigma_xx 0.0065 -C 130 Eigenvector sigma_xx 0.3924 0.9091 -0.1398 -C 130 Eigenvalue sigma_yy -0.0407 -C 130 Eigenvector sigma_yy -0.9126 0.3659 -0.1824 -C 130 Eigenvalue sigma_zz 0.0676 -C 130 Eigenvector sigma_zz -0.1147 0.1991 0.9732 - -C 130 Anisotropy: 0.0847 - - J-coupling Diamagnetic - - 0.0124 -0.0165 0.0172 - -0.0230 -0.0217 -0.0081 - 0.0224 -0.0015 -0.0586 - -C 130 Isotropic: -0.0226 10^19kg m^-2 s^-2 A^-2 - -C 130 Eigenvalue sigma_xx 0.0262 -C 130 Eigenvector sigma_xx 0.8910 -0.3914 0.2302 -C 130 Eigenvalue sigma_yy -0.0303 -C 130 Eigenvector sigma_yy 0.3767 0.9202 0.1066 -C 130 Eigenvalue sigma_zz -0.0637 -C 130 Eigenvector sigma_zz 0.2536 0.0082 -0.9673 - -C 130 Anisotropy: -0.0617 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 130 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 130 Eigenvalue sigma_xx ************ -C 130 Eigenvector sigma_xx 0.9567 0.2776 0.0877 -C 130 Eigenvalue sigma_yy ************ -C 130 Eigenvector sigma_yy -0.0074 0.3244 -0.9459 -C 130 Eigenvalue sigma_zz ************ -C 130 Eigenvector sigma_zz -0.2911 0.9042 0.3124 - -C 130 Anisotropy: ************ - -============ -Atom: C 131 -============ -C 131 Coordinates 4.083 -2.115 3.055 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 131 Eigenvalue sigma_xx ************ -C 131 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 131 Eigenvalue sigma_yy ************ -C 131 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 131 Eigenvalue sigma_zz ************ -C 131 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 131 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 131 Eigenvalue sigma_xx ************ -C 131 Eigenvector sigma_xx -0.9751 -0.1926 0.1099 -C 131 Eigenvalue sigma_yy ************ -C 131 Eigenvector sigma_yy -0.1787 0.9759 0.1252 -C 131 Eigenvalue sigma_zz ************ -C 131 Eigenvector sigma_zz 0.1314 -0.1024 0.9860 - -C 131 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0760 -0.0023 -0.0118 - 0.0088 0.0256 0.0061 - -0.0449 0.0057 0.0304 - -C 131 Isotropic: -0.0067 10^19kg m^-2 s^-2 A^-2 - -C 131 Eigenvalue sigma_xx 0.0240 -C 131 Eigenvector sigma_xx 0.1221 0.9383 -0.3235 -C 131 Eigenvalue sigma_yy 0.0393 -C 131 Eigenvector sigma_yy 0.2153 -0.3432 -0.9143 -C 131 Eigenvalue sigma_zz -0.0833 -C 131 Eigenvector sigma_zz -0.9689 0.0420 -0.2439 - -C 131 Anisotropy: -0.1150 - - J-coupling Diamagnetic - - 0.0480 -0.0106 0.0274 - -0.0007 -0.0386 0.0019 - 0.0338 -0.0016 -0.0373 - -C 131 Isotropic: -0.0093 10^19kg m^-2 s^-2 A^-2 - -C 131 Eigenvalue sigma_xx -0.0384 -C 131 Eigenvector sigma_xx -0.0139 0.9754 0.2201 -C 131 Eigenvalue sigma_yy -0.0475 -C 131 Eigenvector sigma_yy -0.3096 -0.2135 0.9266 -C 131 Eigenvalue sigma_zz 0.0581 -C 131 Eigenvector sigma_zz -0.9508 0.0553 -0.3049 - -C 131 Anisotropy: 0.1011 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 131 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 131 Eigenvalue sigma_xx ************ -C 131 Eigenvector sigma_xx 0.9445 0.3053 -0.1214 -C 131 Eigenvalue sigma_yy ************ -C 131 Eigenvector sigma_yy -0.2448 0.4078 -0.8796 -C 131 Eigenvalue sigma_zz ************ -C 131 Eigenvector sigma_zz -0.2190 0.8605 0.4599 - -C 131 Anisotropy: ************ - -============ -Atom: C 132 -============ -C 132 Coordinates 2.781 -2.219 3.507 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 132 Eigenvalue sigma_xx ************ -C 132 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 132 Eigenvalue sigma_yy ************ -C 132 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 132 Eigenvalue sigma_zz ************ -C 132 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 132 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 132 Eigenvalue sigma_xx ************ -C 132 Eigenvector sigma_xx -0.9440 -0.3174 0.0903 -C 132 Eigenvalue sigma_yy ************ -C 132 Eigenvector sigma_yy 0.2872 -0.9250 -0.2487 -C 132 Eigenvalue sigma_zz ************ -C 132 Eigenvector sigma_zz 0.1625 -0.2088 0.9644 - -C 132 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0944 0.0028 -0.0299 - 0.0081 -0.0166 0.0150 - -0.0770 0.0229 -0.0318 - -C 132 Isotropic: -0.0476 10^19kg m^-2 s^-2 A^-2 - -C 132 Eigenvalue sigma_xx 0.0073 -C 132 Eigenvector sigma_xx 0.3746 -0.5227 -0.7658 -C 132 Eigenvalue sigma_yy -0.0232 -C 132 Eigenvector sigma_yy 0.3630 0.8427 -0.3977 -C 132 Eigenvalue sigma_zz -0.1270 -C 132 Eigenvector sigma_zz -0.8532 0.1290 -0.5054 - -C 132 Anisotropy: -0.1190 - - J-coupling Diamagnetic - - 0.0546 -0.0159 0.0429 - -0.0066 -0.0068 -0.0004 - 0.0541 -0.0074 0.0068 - -C 132 Isotropic: 0.0182 10^19kg m^-2 s^-2 A^-2 - -C 132 Eigenvalue sigma_xx -0.0078 -C 132 Eigenvector sigma_xx -0.0155 -0.9781 -0.2077 -C 132 Eigenvalue sigma_yy -0.0238 -C 132 Eigenvector sigma_yy -0.5358 -0.1673 0.8276 -C 132 Eigenvalue sigma_zz 0.0862 -C 132 Eigenvector sigma_zz 0.8442 -0.1241 0.5215 - -C 132 Anisotropy: 0.1020 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 132 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 132 Eigenvalue sigma_xx ************ -C 132 Eigenvector sigma_xx 0.9205 0.3782 -0.0987 -C 132 Eigenvalue sigma_yy ************ -C 132 Eigenvector sigma_yy -0.3399 0.6499 -0.6798 -C 132 Eigenvalue sigma_zz ************ -C 132 Eigenvector sigma_zz -0.1929 0.6592 0.7268 - -C 132 Anisotropy: ************ - -============ -Atom: C 133 -============ -C 133 Coordinates 2.177 -3.439 3.578 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 133 Eigenvalue sigma_xx ************ -C 133 Eigenvector sigma_xx 0.8426 0.5330 0.0772 -C 133 Eigenvalue sigma_yy ************ -C 133 Eigenvector sigma_yy -0.5177 0.7621 0.3888 -C 133 Eigenvalue sigma_zz ************ -C 133 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 133 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 133 Eigenvalue sigma_xx ************ -C 133 Eigenvector sigma_xx 0.8726 0.4878 0.0255 -C 133 Eigenvalue sigma_yy ************ -C 133 Eigenvector sigma_yy -0.4815 0.8504 0.2121 -C 133 Eigenvalue sigma_zz ************ -C 133 Eigenvector sigma_zz 0.0818 -0.1974 0.9769 - -C 133 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0638 0.0239 -0.0286 - 0.0248 -0.0543 0.0378 - -0.0648 0.0348 -0.0303 - -C 133 Isotropic: -0.0495 10^19kg m^-2 s^-2 A^-2 - -C 133 Eigenvalue sigma_xx 0.0079 -C 133 Eigenvector sigma_xx -0.4395 0.3185 0.8399 -C 133 Eigenvalue sigma_yy -0.0343 -C 133 Eigenvector sigma_yy -0.6144 -0.7887 -0.0224 -C 133 Eigenvalue sigma_zz -0.1220 -C 133 Eigenvector sigma_zz 0.6553 -0.5259 0.5422 - -C 133 Anisotropy: -0.1088 - - J-coupling Diamagnetic - - 0.0261 -0.0228 0.0387 - -0.0309 0.0219 -0.0203 - 0.0488 -0.0177 0.0076 - -C 133 Isotropic: 0.0185 10^19kg m^-2 s^-2 A^-2 - -C 133 Eigenvalue sigma_xx 0.0035 -C 133 Eigenvector sigma_xx 0.3436 0.8691 0.3560 -C 133 Eigenvalue sigma_yy -0.0280 -C 133 Eigenvector sigma_yy -0.6449 -0.0572 0.7621 -C 133 Eigenvalue sigma_zz 0.0801 -C 133 Eigenvector sigma_zz 0.6827 -0.4914 0.5408 - -C 133 Anisotropy: 0.0923 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 133 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 133 Eigenvalue sigma_xx ************ -C 133 Eigenvector sigma_xx 0.8399 0.5396 -0.0588 -C 133 Eigenvalue sigma_yy ************ -C 133 Eigenvector sigma_yy 0.2687 -0.3193 0.9088 -C 133 Eigenvalue sigma_zz ************ -C 133 Eigenvector sigma_zz 0.4716 -0.7790 -0.4132 - -C 133 Anisotropy: ************ - -============ -Atom: C 134 -============ -C 134 Coordinates 2.854 -4.578 3.191 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 134 Eigenvalue sigma_xx ************ -C 134 Eigenvector sigma_xx 0.8428 0.5327 0.0771 -C 134 Eigenvalue sigma_yy ************ -C 134 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 134 Eigenvalue sigma_zz ************ -C 134 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 134 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 134 Eigenvalue sigma_xx ************ -C 134 Eigenvector sigma_xx -0.9045 -0.4232 -0.0518 -C 134 Eigenvalue sigma_yy ************ -C 134 Eigenvector sigma_yy 0.0479 -0.2215 0.9740 -C 134 Eigenvalue sigma_zz ************ -C 134 Eigenvector sigma_zz -0.4237 0.8785 0.2206 - -C 134 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0265 0.0192 -0.0099 - 0.0265 -0.0408 0.0309 - -0.0358 0.0160 0.0285 - -C 134 Isotropic: -0.0130 10^19kg m^-2 s^-2 A^-2 - -C 134 Eigenvalue sigma_xx -0.0101 -C 134 Eigenvector sigma_xx 0.7727 0.6304 0.0745 -C 134 Eigenvalue sigma_yy 0.0397 -C 134 Eigenvector sigma_yy 0.2564 -0.2026 -0.9451 -C 134 Eigenvalue sigma_zz -0.0685 -C 134 Eigenvector sigma_zz -0.5807 0.7494 -0.3182 - -C 134 Anisotropy: -0.0833 - - J-coupling Diamagnetic - - 0.0030 -0.0180 0.0250 - -0.0320 0.0115 -0.0172 - 0.0320 -0.0083 -0.0354 - -C 134 Isotropic: -0.0070 10^19kg m^-2 s^-2 A^-2 - -C 134 Eigenvalue sigma_xx -0.0134 -C 134 Eigenvector sigma_xx 0.5813 0.7478 0.3206 -C 134 Eigenvalue sigma_yy 0.0431 -C 134 Eigenvector sigma_yy -0.6617 0.6638 -0.3486 -C 134 Eigenvalue sigma_zz -0.0506 -C 134 Eigenvector sigma_zz -0.4735 -0.0095 0.8807 - -C 134 Anisotropy: -0.0654 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 134 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 134 Eigenvalue sigma_xx ************ -C 134 Eigenvector sigma_xx 0.1994 -0.3247 0.9245 -C 134 Eigenvalue sigma_yy ************ -C 134 Eigenvector sigma_yy -0.8702 -0.4925 0.0148 -C 134 Eigenvalue sigma_zz ************ -C 134 Eigenvector sigma_zz 0.4505 -0.8075 -0.3808 - -C 134 Anisotropy: ************ - -============ -Atom: C 135 -============ -C 135 Coordinates 8.853 -6.923 -1.352 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 135 Eigenvalue sigma_xx ************ -C 135 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 135 Eigenvalue sigma_yy ************ -C 135 Eigenvector sigma_yy -0.5175 0.7622 0.3888 -C 135 Eigenvalue sigma_zz ************ -C 135 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 135 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 135 Eigenvalue sigma_xx ************ -C 135 Eigenvector sigma_xx 0.4043 0.8472 0.3446 -C 135 Eigenvalue sigma_yy ************ -C 135 Eigenvector sigma_yy -0.5840 0.5291 -0.6156 -C 135 Eigenvalue sigma_zz ************ -C 135 Eigenvector sigma_zz -0.7039 0.0477 0.7087 - -C 135 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0271 0.0095 -0.0215 - 0.0045 0.0752 0.0096 - -0.0380 0.0057 0.1473 - -C 135 Isotropic: 0.0832 10^19kg m^-2 s^-2 A^-2 - -C 135 Eigenvalue sigma_xx 0.0188 -C 135 Eigenvector sigma_xx -0.9612 0.1501 -0.2316 -C 135 Eigenvalue sigma_yy 0.0760 -C 135 Eigenvector sigma_yy 0.1631 0.9859 -0.0377 -C 135 Eigenvalue sigma_zz 0.1547 -C 135 Eigenvector sigma_zz -0.2227 0.0740 0.9721 - -C 135 Anisotropy: 0.1073 - - J-coupling Diamagnetic - - -0.0135 -0.0063 0.0091 - -0.0045 -0.0474 -0.0026 - 0.0240 0.0020 -0.0917 - -C 135 Isotropic: -0.0509 10^19kg m^-2 s^-2 A^-2 - -C 135 Eigenvalue sigma_xx -0.0094 -C 135 Eigenvector sigma_xx -0.9708 0.1390 -0.1957 -C 135 Eigenvalue sigma_yy -0.0482 -C 135 Eigenvector sigma_yy 0.1329 0.9902 0.0440 -C 135 Eigenvalue sigma_zz -0.0951 -C 135 Eigenvector sigma_zz -0.1999 -0.0167 0.9797 - -C 135 Anisotropy: -0.0663 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 135 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 135 Eigenvalue sigma_xx ************ -C 135 Eigenvector sigma_xx 0.4865 0.7880 0.3773 -C 135 Eigenvalue sigma_yy ************ -C 135 Eigenvector sigma_yy -0.1582 0.5041 -0.8490 -C 135 Eigenvalue sigma_zz ************ -C 135 Eigenvector sigma_zz -0.8592 0.3534 0.3700 - -C 135 Anisotropy: ************ - -============ -Atom: C 136 -============ -C 136 Coordinates 10.183 -4.494 -0.652 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 136 Eigenvalue sigma_xx ************ -C 136 Eigenvector sigma_xx 0.8427 0.5328 0.0771 -C 136 Eigenvalue sigma_yy ************ -C 136 Eigenvector sigma_yy -0.5175 0.7623 0.3888 -C 136 Eigenvalue sigma_zz ************ -C 136 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 136 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 136 Eigenvalue sigma_xx ************ -C 136 Eigenvector sigma_xx -0.6738 0.6292 0.3875 -C 136 Eigenvalue sigma_yy ************ -C 136 Eigenvector sigma_yy 0.6896 0.7237 0.0239 -C 136 Eigenvalue sigma_zz ************ -C 136 Eigenvector sigma_zz 0.2654 -0.2833 0.9216 - -C 136 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0286 -0.0196 -0.0370 - -0.0435 0.0630 -0.0095 - -0.0397 -0.0153 0.1221 - -C 136 Isotropic: 0.0522 10^19kg m^-2 s^-2 A^-2 - -C 136 Eigenvalue sigma_xx -0.0479 -C 136 Eigenvector sigma_xx 0.9289 0.2899 0.2306 -C 136 Eigenvalue sigma_yy 0.0728 -C 136 Eigenvector sigma_yy 0.2996 -0.9540 -0.0078 -C 136 Eigenvalue sigma_zz 0.1317 -C 136 Eigenvector sigma_zz -0.2177 -0.0763 0.9730 - -C 136 Anisotropy: 0.1192 - - J-coupling Diamagnetic - - 0.0189 0.0181 0.0155 - 0.0235 -0.0237 0.0057 - 0.0206 0.0032 -0.0698 - -C 136 Isotropic: -0.0248 10^19kg m^-2 s^-2 A^-2 - -C 136 Eigenvalue sigma_xx 0.0308 -C 136 Eigenvector sigma_xx -0.9140 -0.3636 -0.1801 -C 136 Eigenvalue sigma_yy -0.0319 -C 136 Eigenvector sigma_yy 0.3584 -0.9315 0.0619 -C 136 Eigenvalue sigma_zz -0.0733 -C 136 Eigenvector sigma_zz 0.1903 0.0079 -0.9817 - -C 136 Anisotropy: -0.0727 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 136 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 136 Eigenvalue sigma_xx ************ -C 136 Eigenvector sigma_xx 0.8533 0.5105 0.1062 -C 136 Eigenvalue sigma_yy ************ -C 136 Eigenvector sigma_yy -0.1177 0.3869 -0.9146 -C 136 Eigenvalue sigma_zz ************ -C 136 Eigenvector sigma_zz -0.5080 0.7679 0.3902 - -C 136 Anisotropy: ************ - -============ -Atom: C 137 -============ -C 137 Coordinates 10.005 -6.602 1.248 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 137 Eigenvalue sigma_xx ************ -C 137 Eigenvector sigma_xx 0.8712 0.4876 0.0579 -C 137 Eigenvalue sigma_yy ************ -C 137 Eigenvector sigma_yy -0.4694 0.7926 0.3890 -C 137 Eigenvalue sigma_zz ************ -C 137 Eigenvector sigma_zz 0.1438 -0.3661 0.9194 - -C 137 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 137 Eigenvalue sigma_xx ************ -C 137 Eigenvector sigma_xx 0.6246 0.7363 0.2604 -C 137 Eigenvalue sigma_yy ************ -C 137 Eigenvector sigma_yy -0.6443 0.6742 -0.3609 -C 137 Eigenvalue sigma_zz ************ -C 137 Eigenvector sigma_zz -0.4413 0.0577 0.8955 - -C 137 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0712 0.0152 -0.0094 - 0.0020 0.0330 0.0088 - 0.0046 -0.0236 0.2265 - -C 137 Isotropic: 0.1102 10^19kg m^-2 s^-2 A^-2 - -C 137 Eigenvalue sigma_xx 0.0309 -C 137 Eigenvector sigma_xx -0.2073 0.9777 0.0346 -C 137 Eigenvalue sigma_yy 0.0729 -C 137 Eigenvector sigma_yy 0.9781 0.2065 0.0251 -C 137 Eigenvalue sigma_zz 0.2268 -C 137 Eigenvector sigma_zz -0.0174 -0.0390 0.9991 - -C 137 Anisotropy: 0.1749 - - J-coupling Diamagnetic - - -0.0201 -0.0032 -0.0034 - -0.0044 -0.0133 -0.0009 - 0.0021 -0.0057 -0.1000 - -C 137 Isotropic: -0.0445 10^19kg m^-2 s^-2 A^-2 - -C 137 Eigenvalue sigma_xx -0.0115 -C 137 Eigenvector sigma_xx -0.4013 0.9154 -0.0309 -C 137 Eigenvalue sigma_yy -0.0218 -C 137 Eigenvector sigma_yy 0.9159 0.4006 -0.0245 -C 137 Eigenvalue sigma_zz -0.1001 -C 137 Eigenvector sigma_zz 0.0101 0.0381 0.9992 - -C 137 Anisotropy: -0.0835 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 137 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 137 Eigenvalue sigma_xx ************ -C 137 Eigenvector sigma_xx 0.6305 0.7311 0.2605 -C 137 Eigenvalue sigma_yy ************ -C 137 Eigenvector sigma_yy -0.4602 0.6225 -0.6331 -C 137 Eigenvalue sigma_zz ************ -C 137 Eigenvector sigma_zz -0.6250 0.2792 0.7289 - -C 137 Anisotropy: ************ - -============ -Atom: C 138 -============ -C 138 Coordinates 9.350 -7.351 2.200 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 138 Eigenvalue sigma_xx ************ -C 138 Eigenvector sigma_xx 0.8423 0.5334 0.0773 -C 138 Eigenvalue sigma_yy ************ -C 138 Eigenvector sigma_yy -0.5181 0.7618 0.3888 -C 138 Eigenvalue sigma_zz ************ -C 138 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 138 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 138 Eigenvalue sigma_xx ************ -C 138 Eigenvector sigma_xx -0.6444 -0.6941 -0.3210 -C 138 Eigenvalue sigma_yy ************ -C 138 Eigenvector sigma_yy 0.7616 -0.6205 -0.1870 -C 138 Eigenvalue sigma_zz ************ -C 138 Eigenvector sigma_zz 0.0694 0.3650 -0.9284 - -C 138 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0022 0.0177 0.0092 - 0.0122 0.0492 0.0056 - 0.0237 -0.0089 0.1231 - -C 138 Isotropic: 0.0581 10^19kg m^-2 s^-2 A^-2 - -C 138 Eigenvalue sigma_xx -0.0042 -C 138 Eigenvector sigma_xx -0.9541 0.2712 0.1268 -C 138 Eigenvalue sigma_yy 0.0534 -C 138 Eigenvector sigma_yy 0.2682 0.9625 -0.0407 -C 138 Eigenvalue sigma_zz 0.1253 -C 138 Eigenvector sigma_zz 0.1331 0.0048 0.9911 - -C 138 Anisotropy: 0.1007 - - J-coupling Diamagnetic - - 0.0032 -0.0132 -0.0092 - -0.0046 -0.0298 0.0003 - -0.0062 0.0002 -0.0755 - -C 138 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 - -C 138 Eigenvalue sigma_xx 0.0061 -C 138 Eigenvector sigma_xx -0.9662 0.2406 0.0924 -C 138 Eigenvalue sigma_yy -0.0320 -C 138 Eigenvector sigma_yy 0.2382 0.9705 -0.0361 -C 138 Eigenvalue sigma_zz -0.0763 -C 138 Eigenvector sigma_zz 0.0984 0.0129 0.9951 - -C 138 Anisotropy: -0.0633 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 138 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 138 Eigenvalue sigma_xx ************ -C 138 Eigenvector sigma_xx 0.7134 0.5385 0.4484 -C 138 Eigenvalue sigma_yy ************ -C 138 Eigenvector sigma_yy 0.0287 0.6169 -0.7865 -C 138 Eigenvalue sigma_zz ************ -C 138 Eigenvector sigma_zz -0.7001 0.5740 0.4247 - -C 138 Anisotropy: ************ - -============ -Atom: C 139 -============ -C 139 Coordinates 11.371 -6.552 1.291 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 139 Eigenvalue sigma_xx ************ -C 139 Eigenvector sigma_xx 0.8421 0.5338 0.0775 -C 139 Eigenvalue sigma_yy ************ -C 139 Eigenvector sigma_yy -0.5185 0.7615 0.3888 -C 139 Eigenvalue sigma_zz ************ -C 139 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 139 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 139 Eigenvalue sigma_xx ************ -C 139 Eigenvector sigma_xx -0.9149 -0.3956 -0.0804 -C 139 Eigenvalue sigma_yy ************ -C 139 Eigenvector sigma_yy 0.0564 -0.3224 0.9449 -C 139 Eigenvalue sigma_zz ************ -C 139 Eigenvector sigma_zz -0.3997 0.8600 0.3173 - -C 139 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1121 0.0200 -0.0146 - 0.0064 -0.0107 0.0107 - 0.0082 -0.0343 0.2596 - -C 139 Isotropic: 0.1203 10^19kg m^-2 s^-2 A^-2 - -C 139 Eigenvalue sigma_xx -0.0125 -C 139 Eigenvector sigma_xx -0.1042 0.9937 0.0420 -C 139 Eigenvalue sigma_yy 0.1134 -C 139 Eigenvector sigma_yy 0.9942 0.1030 0.0300 -C 139 Eigenvalue sigma_zz 0.2602 -C 139 Eigenvector sigma_zz -0.0255 -0.0449 0.9987 - -C 139 Anisotropy: 0.2098 - - J-coupling Diamagnetic - - -0.0346 -0.0033 -0.0039 - -0.0085 0.0270 -0.0029 - -0.0014 -0.0073 -0.0979 - -C 139 Isotropic: -0.0352 10^19kg m^-2 s^-2 A^-2 - -C 139 Eigenvalue sigma_xx 0.0278 -C 139 Eigenvector sigma_xx -0.0924 0.9950 -0.0383 -C 139 Eigenvalue sigma_yy -0.0350 -C 139 Eigenvector sigma_yy 0.9947 0.0904 -0.0496 -C 139 Eigenvalue sigma_zz -0.0983 -C 139 Eigenvector sigma_zz 0.0459 0.0427 0.9980 - -C 139 Anisotropy: -0.0947 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 139 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 139 Eigenvalue sigma_xx ************ -C 139 Eigenvector sigma_xx 0.8867 0.2945 0.3564 -C 139 Eigenvalue sigma_yy ************ -C 139 Eigenvector sigma_yy -0.1774 -0.4952 0.8505 -C 139 Eigenvalue sigma_zz ************ -C 139 Eigenvector sigma_zz 0.4270 -0.8174 -0.3868 - -C 139 Anisotropy: ************ - -============ -Atom: C 140 -============ -C 140 Coordinates 12.089 -7.239 2.228 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 140 Eigenvalue sigma_xx ************ -C 140 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 140 Eigenvalue sigma_yy ************ -C 140 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 140 Eigenvalue sigma_zz ************ -C 140 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 140 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 140 Eigenvalue sigma_xx ************ -C 140 Eigenvector sigma_xx 0.8690 0.4846 0.1001 -C 140 Eigenvalue sigma_yy ************ -C 140 Eigenvector sigma_yy -0.0857 0.3466 -0.9341 -C 140 Eigenvalue sigma_zz ************ -C 140 Eigenvector sigma_zz -0.4874 0.8031 0.3428 - -C 140 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0303 0.0454 -0.0125 - 0.0379 -0.0424 0.0057 - 0.0391 -0.0354 0.1377 - -C 140 Isotropic: 0.0419 10^19kg m^-2 s^-2 A^-2 - -C 140 Eigenvalue sigma_xx 0.0488 -C 140 Eigenvector sigma_xx 0.9037 0.4232 -0.0643 -C 140 Eigenvalue sigma_yy -0.0632 -C 140 Eigenvector sigma_yy -0.4167 0.9041 0.0944 -C 140 Eigenvalue sigma_zz 0.1399 -C 140 Eigenvector sigma_zz 0.0981 -0.0585 0.9935 - -C 140 Anisotropy: 0.1470 - - J-coupling Diamagnetic - - -0.0133 -0.0109 -0.0107 - -0.0196 0.0474 0.0006 - -0.0221 0.0054 -0.0575 - -C 140 Isotropic: -0.0078 10^19kg m^-2 s^-2 A^-2 - -C 140 Eigenvalue sigma_xx -0.0119 -C 140 Eigenvector sigma_xx -0.9158 -0.2511 0.3136 -C 140 Eigenvalue sigma_yy 0.0514 -C 140 Eigenvector sigma_yy -0.2437 0.9678 0.0632 -C 140 Eigenvalue sigma_zz -0.0630 -C 140 Eigenvector sigma_zz 0.3194 0.0185 0.9475 - -C 140 Anisotropy: -0.0827 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 140 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 140 Eigenvalue sigma_xx ************ -C 140 Eigenvector sigma_xx 0.8494 0.5250 0.0537 -C 140 Eigenvalue sigma_yy ************ -C 140 Eigenvector sigma_yy -0.1609 0.3547 -0.9210 -C 140 Eigenvalue sigma_zz ************ -C 140 Eigenvector sigma_zz -0.5026 0.7737 0.3857 - -C 140 Anisotropy: ************ - -============ -Atom: C 141 -============ -C 141 Coordinates 11.439 -7.989 3.173 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 141 Eigenvalue sigma_xx ************ -C 141 Eigenvector sigma_xx 0.8415 0.5345 0.0779 -C 141 Eigenvalue sigma_yy ************ -C 141 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -C 141 Eigenvalue sigma_zz ************ -C 141 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 141 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 141 Eigenvalue sigma_xx ************ -C 141 Eigenvector sigma_xx 0.8935 0.4452 0.0596 -C 141 Eigenvalue sigma_yy ************ -C 141 Eigenvector sigma_yy -0.0925 0.3120 -0.9456 -C 141 Eigenvalue sigma_zz ************ -C 141 Eigenvector sigma_zz -0.4395 0.8393 0.3199 - -C 141 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0076 0.0398 0.0114 - 0.0444 0.0041 -0.0032 - 0.0735 -0.0467 0.1051 - -C 141 Isotropic: 0.0339 10^19kg m^-2 s^-2 A^-2 - -C 141 Eigenvalue sigma_xx 0.0399 -C 141 Eigenvector sigma_xx 0.6106 0.7861 -0.0965 -C 141 Eigenvalue sigma_yy -0.0586 -C 141 Eigenvector sigma_yy -0.7398 0.6096 0.2849 -C 141 Eigenvalue sigma_zz 0.1203 -C 141 Eigenvector sigma_zz 0.2828 -0.1025 0.9537 - -C 141 Anisotropy: 0.1297 - - J-coupling Diamagnetic - - 0.0058 -0.0181 -0.0195 - -0.0133 0.0115 0.0040 - -0.0365 0.0177 -0.0348 - -C 141 Isotropic: -0.0058 10^19kg m^-2 s^-2 A^-2 - -C 141 Eigenvalue sigma_xx -0.0036 -C 141 Eigenvector sigma_xx 0.5762 0.7797 -0.2451 -C 141 Eigenvalue sigma_yy 0.0352 -C 141 Eigenvector sigma_yy 0.6873 -0.6245 -0.3710 -C 141 Eigenvalue sigma_zz -0.0492 -C 141 Eigenvector sigma_zz -0.4423 0.0453 -0.8957 - -C 141 Anisotropy: -0.0650 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 141 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 141 Eigenvalue sigma_xx ************ -C 141 Eigenvector sigma_xx 0.8909 0.4481 0.0737 -C 141 Eigenvalue sigma_yy ************ -C 141 Eigenvector sigma_yy -0.0968 0.3460 -0.9332 -C 141 Eigenvalue sigma_zz ************ -C 141 Eigenvector sigma_zz -0.4437 0.8243 0.3516 - -C 141 Anisotropy: ************ - -============ -Atom: C 142 -============ -C 142 Coordinates 10.084 -8.042 3.155 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 142 Eigenvalue sigma_xx ************ -C 142 Eigenvector sigma_xx 0.8415 0.5346 0.0779 -C 142 Eigenvalue sigma_yy ************ -C 142 Eigenvector sigma_yy -0.5194 0.7610 0.3888 -C 142 Eigenvalue sigma_zz ************ -C 142 Eigenvector sigma_zz 0.1486 -0.3676 0.9180 - -C 142 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 142 Eigenvalue sigma_xx ************ -C 142 Eigenvector sigma_xx 0.5266 0.8086 0.2623 -C 142 Eigenvalue sigma_yy ************ -C 142 Eigenvector sigma_yy 0.1349 -0.3842 0.9134 -C 142 Eigenvalue sigma_zz ************ -C 142 Eigenvector sigma_zz -0.8393 0.4456 0.3114 - -C 142 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0144 0.0317 0.0125 - 0.0237 0.0438 0.0012 - 0.0458 -0.0232 0.1030 - -C 142 Isotropic: 0.0441 10^19kg m^-2 s^-2 A^-2 - -C 142 Eigenvalue sigma_xx -0.0327 -C 142 Eigenvector sigma_xx -0.9055 0.3604 0.2238 -C 142 Eigenvalue sigma_yy 0.0549 -C 142 Eigenvector sigma_yy 0.3678 0.9299 -0.0095 -C 142 Eigenvalue sigma_zz 0.1102 -C 142 Eigenvector sigma_zz 0.2116 -0.0737 0.9746 - -C 142 Anisotropy: 0.0991 - - J-coupling Diamagnetic - - 0.0078 -0.0184 -0.0179 - -0.0055 -0.0226 0.0013 - -0.0245 0.0098 -0.0518 - -C 142 Isotropic: -0.0222 10^19kg m^-2 s^-2 A^-2 - -C 142 Eigenvalue sigma_xx 0.0187 -C 142 Eigenvector sigma_xx -0.9061 0.3021 0.2960 -C 142 Eigenvalue sigma_yy -0.0266 -C 142 Eigenvector sigma_yy 0.3026 0.9520 -0.0453 -C 142 Eigenvalue sigma_zz -0.0587 -C 142 Eigenvector sigma_zz 0.2955 -0.0485 0.9541 - -C 142 Anisotropy: -0.0547 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 142 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 142 Eigenvalue sigma_xx ************ -C 142 Eigenvector sigma_xx 0.5778 0.7719 0.2651 -C 142 Eigenvalue sigma_yy ************ -C 142 Eigenvector sigma_yy -0.1207 0.4021 -0.9076 -C 142 Eigenvalue sigma_zz ************ -C 142 Eigenvector sigma_zz -0.8072 0.4925 0.3255 - -C 142 Anisotropy: ************ - -============ -Atom: C 143 -============ -C 143 Coordinates 10.342 -3.316 0.060 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 143 Eigenvalue sigma_xx ************ -C 143 Eigenvector sigma_xx 0.8431 0.5322 0.0768 -C 143 Eigenvalue sigma_yy ************ -C 143 Eigenvector sigma_yy -0.5168 0.7627 0.3888 -C 143 Eigenvalue sigma_zz ************ -C 143 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 143 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 143 Eigenvalue sigma_xx ************ -C 143 Eigenvector sigma_xx -0.9852 0.0127 0.1711 -C 143 Eigenvalue sigma_yy ************ -C 143 Eigenvector sigma_yy -0.0632 -0.9539 -0.2934 -C 143 Eigenvalue sigma_zz ************ -C 143 Eigenvector sigma_zz 0.1595 -0.2998 0.9406 - -C 143 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0791 -0.0244 -0.0390 - -0.0527 0.0846 -0.0044 - -0.0259 -0.0061 0.1474 - -C 143 Isotropic: 0.0509 10^19kg m^-2 s^-2 A^-2 - -C 143 Eigenvalue sigma_xx -0.0922 -C 143 Eigenvector sigma_xx 0.9672 0.2149 0.1355 -C 143 Eigenvalue sigma_yy 0.0931 -C 143 Eigenvector sigma_yy 0.2124 -0.9766 0.0324 -C 143 Eigenvalue sigma_zz 0.1519 -C 143 Eigenvector sigma_zz -0.1393 0.0026 0.9902 - -C 143 Anisotropy: 0.1515 - - J-coupling Diamagnetic - - 0.0555 0.0216 0.0117 - 0.0230 -0.0266 0.0037 - 0.0063 -0.0010 -0.0617 - -C 143 Isotropic: -0.0109 10^19kg m^-2 s^-2 A^-2 - -C 143 Eigenvalue sigma_xx -0.0322 -C 143 Eigenvector sigma_xx 0.2436 -0.9694 0.0301 -C 143 Eigenvalue sigma_yy 0.0618 -C 143 Eigenvector sigma_yy 0.9667 0.2452 0.0731 -C 143 Eigenvalue sigma_zz -0.0624 -C 143 Eigenvector sigma_zz -0.0783 0.0113 0.9969 - -C 143 Anisotropy: -0.0772 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 143 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 143 Eigenvalue sigma_xx ************ -C 143 Eigenvector sigma_xx 0.9210 0.3498 -0.1715 -C 143 Eigenvalue sigma_yy ************ -C 143 Eigenvector sigma_yy -0.3126 0.4011 -0.8610 -C 143 Eigenvalue sigma_zz ************ -C 143 Eigenvector sigma_zz -0.2324 0.8466 0.4788 - -C 143 Anisotropy: ************ - -============ -Atom: C 144 -============ -C 144 Coordinates 10.950 -4.688 -1.782 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 144 Eigenvalue sigma_xx ************ -C 144 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -C 144 Eigenvalue sigma_yy ************ -C 144 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -C 144 Eigenvalue sigma_zz ************ -C 144 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 144 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 144 Eigenvalue sigma_xx ************ -C 144 Eigenvector sigma_xx -0.9332 -0.3188 -0.1657 -C 144 Eigenvalue sigma_yy ************ -C 144 Eigenvector sigma_yy 0.3588 -0.8037 -0.4747 -C 144 Eigenvalue sigma_zz ************ -C 144 Eigenvector sigma_zz -0.0181 0.5025 -0.8644 - -C 144 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0005 -0.0186 -0.0548 - -0.0499 0.0561 -0.0232 - -0.0722 -0.0205 0.0996 - -C 144 Isotropic: 0.0521 10^19kg m^-2 s^-2 A^-2 - -C 144 Eigenvalue sigma_xx -0.0464 -C 144 Eigenvector sigma_xx -0.8319 -0.3666 -0.4167 -C 144 Eigenvalue sigma_yy 0.0717 -C 144 Eigenvector sigma_yy 0.3612 -0.9276 0.0951 -C 144 Eigenvalue sigma_zz 0.1309 -C 144 Eigenvector sigma_zz 0.4214 0.0714 -0.9041 - -C 144 Anisotropy: 0.1182 - - J-coupling Diamagnetic - - -0.0010 0.0152 0.0260 - 0.0264 -0.0140 0.0131 - 0.0397 0.0123 -0.0538 - -C 144 Isotropic: -0.0229 10^19kg m^-2 s^-2 A^-2 - -C 144 Eigenvalue sigma_xx -0.0277 -C 144 Eigenvector sigma_xx 0.4683 -0.8674 0.1682 -C 144 Eigenvalue sigma_yy 0.0286 -C 144 Eigenvector sigma_yy -0.7782 -0.4950 -0.3865 -C 144 Eigenvalue sigma_zz -0.0697 -C 144 Eigenvector sigma_zz 0.4185 0.0501 -0.9068 - -C 144 Anisotropy: -0.0701 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 144 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 144 Eigenvalue sigma_xx ************ -C 144 Eigenvector sigma_xx -0.8537 -0.5163 0.0674 -C 144 Eigenvalue sigma_yy ************ -C 144 Eigenvector sigma_yy 0.2571 -0.3054 0.9168 -C 144 Eigenvalue sigma_zz ************ -C 144 Eigenvector sigma_zz 0.4528 -0.8001 -0.3935 - -C 144 Anisotropy: ************ - -============ -Atom: C 145 -============ -C 145 Coordinates 11.875 -3.747 -2.180 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 145 Eigenvalue sigma_xx ************ -C 145 Eigenvector sigma_xx 0.8450 0.5293 0.0756 -C 145 Eigenvalue sigma_yy ************ -C 145 Eigenvector sigma_yy -0.5138 0.7647 0.3889 -C 145 Eigenvalue sigma_zz ************ -C 145 Eigenvector sigma_zz 0.1481 -0.3674 0.9182 - -C 145 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 145 Eigenvalue sigma_xx ************ -C 145 Eigenvector sigma_xx 0.9795 0.1973 -0.0394 -C 145 Eigenvalue sigma_yy ************ -C 145 Eigenvector sigma_yy -0.1614 0.8875 0.4317 -C 145 Eigenvalue sigma_zz ************ -C 145 Eigenvector sigma_zz 0.1202 -0.4165 0.9012 - -C 145 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0060 -0.0262 -0.0880 - -0.0813 0.0676 -0.0337 - -0.1351 -0.0243 0.0877 - -C 145 Isotropic: 0.0497 10^19kg m^-2 s^-2 A^-2 - -C 145 Eigenvalue sigma_xx 0.0890 -C 145 Eigenvector sigma_xx 0.2410 -0.9386 0.2467 -C 145 Eigenvalue sigma_yy -0.1020 -C 145 Eigenvector sigma_yy 0.7879 0.3377 0.5149 -C 145 Eigenvalue sigma_zz 0.1622 -C 145 Eigenvector sigma_zz -0.5666 0.0703 0.8210 - -C 145 Anisotropy: 0.1687 - - J-coupling Diamagnetic - - 0.0123 0.0164 0.0361 - 0.0325 -0.0016 0.0212 - 0.0591 0.0217 -0.0145 - -C 145 Isotropic: -0.0013 10^19kg m^-2 s^-2 A^-2 - -C 145 Eigenvalue sigma_xx -0.0175 -C 145 Eigenvector sigma_xx 0.3909 -0.8950 0.2151 -C 145 Eigenvalue sigma_yy -0.0507 -C 145 Eigenvector sigma_yy -0.5863 -0.0619 0.8078 -C 145 Eigenvalue sigma_zz 0.0643 -C 145 Eigenvector sigma_zz 0.7096 0.4418 0.5489 - -C 145 Anisotropy: 0.0984 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 145 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 145 Eigenvalue sigma_xx ************ -C 145 Eigenvector sigma_xx 0.9694 0.2455 -0.0079 -C 145 Eigenvalue sigma_yy ************ -C 145 Eigenvector sigma_yy -0.2144 0.8614 0.4605 -C 145 Eigenvalue sigma_zz ************ -C 145 Eigenvector sigma_zz 0.1199 -0.4447 0.8876 - -C 145 Anisotropy: ************ - -============ -Atom: C 146 -============ -C 146 Coordinates 12.033 -2.592 -1.427 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 146 Eigenvalue sigma_xx ************ -C 146 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -C 146 Eigenvalue sigma_yy ************ -C 146 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -C 146 Eigenvalue sigma_zz ************ -C 146 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 146 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 146 Eigenvalue sigma_xx ************ -C 146 Eigenvector sigma_xx 0.9889 0.0982 -0.1115 -C 146 Eigenvalue sigma_yy ************ -C 146 Eigenvector sigma_yy -0.0522 0.9322 0.3582 -C 146 Eigenvalue sigma_zz ************ -C 146 Eigenvector sigma_zz 0.1391 -0.3484 0.9270 - -C 146 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0991 -0.0256 -0.1314 - -0.0625 0.0965 -0.0642 - -0.1386 -0.0510 0.0742 - -C 146 Isotropic: 0.0239 10^19kg m^-2 s^-2 A^-2 - -C 146 Eigenvalue sigma_xx 0.0962 -C 146 Eigenvector sigma_xx -0.4154 0.8502 0.3233 -C 146 Eigenvalue sigma_yy 0.1639 -C 146 Eigenvector sigma_yy -0.3379 -0.4743 0.8129 -C 146 Eigenvalue sigma_zz -0.1884 -C 146 Eigenvector sigma_zz -0.8445 -0.2285 -0.4843 - -C 146 Anisotropy: -0.3184 - - J-coupling Diamagnetic - - 0.0752 0.0184 0.0497 - 0.0339 0.0023 0.0186 - 0.0685 0.0163 0.0057 - -C 146 Isotropic: 0.0277 10^19kg m^-2 s^-2 A^-2 - -C 146 Eigenvalue sigma_xx -0.0061 -C 146 Eigenvector sigma_xx 0.2735 -0.9606 0.0490 -C 146 Eigenvalue sigma_yy -0.0283 -C 146 Eigenvector sigma_yy -0.4762 -0.0909 0.8746 -C 146 Eigenvalue sigma_zz 0.1175 -C 146 Eigenvector sigma_zz 0.8357 0.2625 0.4823 - -C 146 Anisotropy: 0.1347 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 146 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 146 Eigenvalue sigma_xx ************ -C 146 Eigenvector sigma_xx 0.6250 0.7546 0.1998 -C 146 Eigenvalue sigma_yy ************ -C 146 Eigenvector sigma_yy -0.7668 0.5457 0.3378 -C 146 Eigenvalue sigma_zz ************ -C 146 Eigenvector sigma_zz 0.1459 -0.3644 0.9198 - -C 146 Anisotropy: ************ - -============ -Atom: C 147 -============ -C 147 Coordinates 11.265 -2.365 -0.329 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 147 Eigenvalue sigma_xx ************ -C 147 Eigenvector sigma_xx 0.8408 0.5357 0.0784 -C 147 Eigenvalue sigma_yy ************ -C 147 Eigenvector sigma_yy -0.5206 0.7602 0.3888 -C 147 Eigenvalue sigma_zz ************ -C 147 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 147 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 147 Eigenvalue sigma_xx ************ -C 147 Eigenvector sigma_xx -0.9243 0.2064 0.3211 -C 147 Eigenvalue sigma_yy ************ -C 147 Eigenvector sigma_yy 0.2140 0.9768 -0.0119 -C 147 Eigenvalue sigma_zz ************ -C 147 Eigenvector sigma_zz 0.3161 -0.0578 0.9470 - -C 147 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1426 -0.0297 -0.0908 - -0.0600 0.1258 -0.0153 - -0.0700 -0.0140 0.1519 - -C 147 Isotropic: 0.0450 10^19kg m^-2 s^-2 A^-2 - -C 147 Eigenvalue sigma_xx 0.1331 -C 147 Eigenvector sigma_xx 0.1706 -0.9847 -0.0357 -C 147 Eigenvalue sigma_yy -0.1706 -C 147 Eigenvector sigma_yy 0.9566 0.1569 0.2456 -C 147 Eigenvalue sigma_zz 0.1726 -C 147 Eigenvector sigma_zz -0.2363 -0.0761 0.9687 - -C 147 Anisotropy: 0.1914 - - J-coupling Diamagnetic - - 0.1023 0.0193 0.0294 - 0.0216 -0.0126 0.0072 - 0.0225 0.0033 -0.0329 - -C 147 Isotropic: 0.0189 10^19kg m^-2 s^-2 A^-2 - -C 147 Eigenvalue sigma_xx -0.0161 -C 147 Eigenvector sigma_xx 0.1773 -0.9836 -0.0329 -C 147 Eigenvalue sigma_yy -0.0378 -C 147 Eigenvector sigma_yy 0.1727 0.0640 -0.9829 -C 147 Eigenvalue sigma_zz 0.1107 -C 147 Eigenvector sigma_zz 0.9689 0.1685 0.1812 - -C 147 Anisotropy: 0.1377 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 147 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 147 Eigenvalue sigma_xx ************ -C 147 Eigenvector sigma_xx 0.9195 -0.2277 -0.3203 -C 147 Eigenvalue sigma_yy ************ -C 147 Eigenvector sigma_yy 0.2485 0.9683 0.0251 -C 147 Eigenvalue sigma_zz ************ -C 147 Eigenvector sigma_zz -0.3045 0.1026 -0.9470 - -C 147 Anisotropy: ************ - -============ -Atom: C 148 -============ -C 148 Coordinates 7.908 -6.669 -2.312 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 148 Eigenvalue sigma_xx ************ -C 148 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -C 148 Eigenvalue sigma_yy ************ -C 148 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -C 148 Eigenvalue sigma_zz ************ -C 148 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -C 148 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 148 Eigenvalue sigma_xx ************ -C 148 Eigenvector sigma_xx -0.3381 -0.2448 0.9087 -C 148 Eigenvalue sigma_yy ************ -C 148 Eigenvector sigma_yy -0.1381 -0.9422 -0.3052 -C 148 Eigenvalue sigma_zz ************ -C 148 Eigenvector sigma_zz 0.9309 -0.2287 0.2847 - -C 148 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0410 -0.0010 -0.0063 - -0.0023 0.0707 0.0083 - -0.0206 0.0059 0.1250 - -C 148 Isotropic: 0.0789 10^19kg m^-2 s^-2 A^-2 - -C 148 Eigenvalue sigma_xx 0.0389 -C 148 Eigenvector sigma_xx -0.9880 -0.0177 -0.1533 -C 148 Eigenvalue sigma_yy 0.0698 -C 148 Eigenvector sigma_yy 0.0019 0.9920 -0.1266 -C 148 Eigenvalue sigma_zz 0.1280 -C 148 Eigenvector sigma_zz -0.1543 0.1253 0.9800 - -C 148 Anisotropy: 0.0736 - - J-coupling Diamagnetic - - -0.0185 -0.0026 0.0041 - 0.0009 -0.0483 -0.0017 - 0.0160 0.0015 -0.0748 - -C 148 Isotropic: -0.0472 10^19kg m^-2 s^-2 A^-2 - -C 148 Eigenvalue sigma_xx -0.0168 -C 148 Eigenvector sigma_xx -0.9849 0.0278 -0.1708 -C 148 Eigenvalue sigma_yy -0.0484 -C 148 Eigenvector sigma_yy 0.0269 0.9996 0.0077 -C 148 Eigenvalue sigma_zz -0.0765 -C 148 Eigenvector sigma_zz -0.1709 -0.0030 0.9853 - -C 148 Anisotropy: -0.0440 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 148 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 148 Eigenvalue sigma_xx ************ -C 148 Eigenvector sigma_xx 0.0445 -0.2502 0.9672 -C 148 Eigenvalue sigma_yy ************ -C 148 Eigenvector sigma_yy 0.2149 0.9479 0.2353 -C 148 Eigenvalue sigma_zz ************ -C 148 Eigenvector sigma_zz -0.9756 0.1974 0.0960 - -C 148 Anisotropy: ************ - -============ -Atom: C 149 -============ -C 149 Coordinates 9.651 -8.035 -1.489 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 149 Eigenvalue sigma_xx ************ -C 149 Eigenvector sigma_xx 0.8432 0.5321 0.0768 -C 149 Eigenvalue sigma_yy ************ -C 149 Eigenvector sigma_yy -0.5167 0.7628 0.3888 -C 149 Eigenvalue sigma_zz ************ -C 149 Eigenvector sigma_zz 0.1483 -0.3675 0.9181 - -C 149 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 149 Eigenvalue sigma_xx ************ -C 149 Eigenvector sigma_xx 0.3686 -0.5371 0.7587 -C 149 Eigenvalue sigma_yy ************ -C 149 Eigenvector sigma_yy 0.3910 0.8301 0.3976 -C 149 Eigenvalue sigma_zz ************ -C 149 Eigenvector sigma_zz -0.8433 0.1501 0.5160 - -C 149 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0010 0.0311 -0.0325 - 0.0138 0.0697 0.0164 - -0.0427 0.0109 0.1260 - -C 149 Isotropic: 0.0656 10^19kg m^-2 s^-2 A^-2 - -C 149 Eigenvalue sigma_xx -0.0168 -C 149 Eigenvector sigma_xx 0.9210 -0.2814 0.2693 -C 149 Eigenvalue sigma_yy 0.0763 -C 149 Eigenvector sigma_yy 0.3012 0.9530 -0.0343 -C 149 Eigenvalue sigma_zz 0.1373 -C 149 Eigenvector sigma_zz 0.2469 -0.1127 -0.9625 - -C 149 Anisotropy: 0.1075 - - J-coupling Diamagnetic - - 0.0022 -0.0135 0.0143 - -0.0081 -0.0347 -0.0044 - 0.0253 -0.0033 -0.0672 - -C 149 Isotropic: -0.0333 10^19kg m^-2 s^-2 A^-2 - -C 149 Eigenvalue sigma_xx 0.0103 -C 149 Eigenvector sigma_xx -0.9362 0.2458 -0.2511 -C 149 Eigenvalue sigma_yy -0.0376 -C 149 Eigenvector sigma_yy 0.2440 0.9690 0.0387 -C 149 Eigenvalue sigma_zz -0.0725 -C 149 Eigenvector sigma_zz -0.2529 0.0250 0.9672 - -C 149 Anisotropy: -0.0589 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 149 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 149 Eigenvalue sigma_xx ************ -C 149 Eigenvector sigma_xx -0.1729 0.5878 -0.7903 -C 149 Eigenvalue sigma_yy ************ -C 149 Eigenvector sigma_yy 0.4593 0.7579 0.4632 -C 149 Eigenvalue sigma_zz ************ -C 149 Eigenvector sigma_zz -0.8713 0.2829 0.4010 - -C 149 Anisotropy: ************ - -============ -Atom: C 150 -============ -C 150 Coordinates 9.512 -8.864 -2.605 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 150 Eigenvalue sigma_xx ************ -C 150 Eigenvector sigma_xx 0.8409 0.5354 0.0783 -C 150 Eigenvalue sigma_yy ************ -C 150 Eigenvector sigma_yy -0.5203 0.7603 0.3888 -C 150 Eigenvalue sigma_zz ************ -C 150 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 150 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 150 Eigenvalue sigma_xx ************ -C 150 Eigenvector sigma_xx 0.4787 -0.4960 0.7244 -C 150 Eigenvalue sigma_yy ************ -C 150 Eigenvector sigma_yy -0.8716 -0.1694 0.4600 -C 150 Eigenvalue sigma_zz ************ -C 150 Eigenvector sigma_zz 0.1055 0.8516 0.5134 - -C 150 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0039 0.0296 -0.0416 - 0.0132 0.1001 0.0175 - -0.0620 0.0189 0.1096 - -C 150 Isotropic: 0.0712 10^19kg m^-2 s^-2 A^-2 - -C 150 Eigenvalue sigma_xx -0.0231 -C 150 Eigenvector sigma_xx 0.8999 -0.2127 0.3807 -C 150 Eigenvalue sigma_yy 0.1033 -C 150 Eigenvector sigma_yy 0.3037 0.9322 -0.1969 -C 150 Eigenvalue sigma_zz 0.1334 -C 150 Eigenvector sigma_zz 0.3130 -0.2928 -0.9035 - -C 150 Anisotropy: 0.0933 - - J-coupling Diamagnetic - - -0.0009 -0.0131 0.0190 - -0.0041 -0.0564 -0.0027 - 0.0395 -0.0096 -0.0581 - -C 150 Isotropic: -0.0385 10^19kg m^-2 s^-2 A^-2 - -C 150 Eigenvalue sigma_xx 0.0129 -C 150 Eigenvector sigma_xx -0.9102 0.1473 -0.3872 -C 150 Eigenvalue sigma_yy -0.0575 -C 150 Eigenvector sigma_yy 0.2024 0.9736 -0.1053 -C 150 Eigenvalue sigma_zz -0.0708 -C 150 Eigenvector sigma_zz -0.3615 0.1742 0.9160 - -C 150 Anisotropy: -0.0485 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 150 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 150 Eigenvalue sigma_xx ************ -C 150 Eigenvector sigma_xx 0.3096 0.9356 0.1696 -C 150 Eigenvalue sigma_yy ************ -C 150 Eigenvector sigma_yy -0.9138 0.2435 0.3250 -C 150 Eigenvalue sigma_zz ************ -C 150 Eigenvector sigma_zz 0.2628 -0.2557 0.9304 - -C 150 Anisotropy: ************ - -============ -Atom: C 151 -============ -C 151 Coordinates 8.591 -8.576 -3.565 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 151 Eigenvalue sigma_xx ************ -C 151 Eigenvector sigma_xx 0.8409 0.5355 0.0783 -C 151 Eigenvalue sigma_yy ************ -C 151 Eigenvector sigma_yy -0.5204 0.7603 0.3888 -C 151 Eigenvalue sigma_zz ************ -C 151 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -C 151 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 151 Eigenvalue sigma_xx ************ -C 151 Eigenvector sigma_xx -0.9529 -0.1982 0.2296 -C 151 Eigenvalue sigma_yy ************ -C 151 Eigenvector sigma_yy 0.2969 -0.4543 0.8400 -C 151 Eigenvalue sigma_zz ************ -C 151 Eigenvector sigma_zz -0.0622 0.8685 0.4917 - -C 151 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0218 0.0094 -0.0175 - 0.0036 0.0847 0.0099 - -0.0296 0.0128 0.0743 - -C 151 Isotropic: 0.0603 10^19kg m^-2 s^-2 A^-2 - -C 151 Eigenvalue sigma_xx 0.0114 -C 151 Eigenvector sigma_xx 0.9189 -0.1386 0.3692 -C 151 Eigenvalue sigma_yy 0.0765 -C 151 Eigenvector sigma_yy -0.3681 -0.6376 0.6767 -C 151 Eigenvalue sigma_zz 0.0930 -C 151 Eigenvector sigma_zz 0.1417 -0.7578 -0.6369 - -C 151 Anisotropy: 0.0491 - - J-coupling Diamagnetic - - -0.0141 -0.0051 0.0094 - -0.0023 -0.0543 -0.0016 - 0.0190 -0.0056 -0.0457 - -C 151 Isotropic: -0.0380 10^19kg m^-2 s^-2 A^-2 - -C 151 Eigenvalue sigma_xx -0.0082 -C 151 Eigenvector sigma_xx -0.9270 0.1026 -0.3607 -C 151 Eigenvalue sigma_yy -0.0503 -C 151 Eigenvector sigma_yy -0.3701 -0.4050 0.8360 -C 151 Eigenvalue sigma_zz -0.0557 -C 151 Eigenvector sigma_zz 0.0604 -0.9085 -0.4134 - -C 151 Anisotropy: -0.0264 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 151 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 151 Eigenvalue sigma_xx ************ -C 151 Eigenvector sigma_xx -0.9494 -0.2078 0.2353 -C 151 Eigenvalue sigma_yy ************ -C 151 Eigenvector sigma_yy 0.3054 -0.4379 0.8455 -C 151 Eigenvalue sigma_zz ************ -C 151 Eigenvector sigma_zz -0.0727 0.8746 0.4793 - -C 151 Anisotropy: ************ - -============ -Atom: C 152 -============ -C 152 Coordinates 7.778 -7.501 -3.425 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 152 Eigenvalue sigma_xx ************ -C 152 Eigenvector sigma_xx 0.8420 0.5338 0.0775 -C 152 Eigenvalue sigma_yy ************ -C 152 Eigenvector sigma_yy -0.5186 0.7615 0.3888 -C 152 Eigenvalue sigma_zz ************ -C 152 Eigenvector sigma_zz 0.1485 -0.3676 0.9181 - -C 152 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 152 Eigenvalue sigma_xx ************ -C 152 Eigenvector sigma_xx 0.0667 -0.3655 0.9284 -C 152 Eigenvalue sigma_yy ************ -C 152 Eigenvector sigma_yy 0.9831 -0.1349 -0.1237 -C 152 Eigenvalue sigma_zz ************ -C 152 Eigenvector sigma_zz 0.1705 0.9210 0.3503 - -C 152 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0282 -0.0004 -0.0033 - -0.0028 0.0692 0.0069 - -0.0108 0.0048 0.0741 - -C 152 Isotropic: 0.0572 10^19kg m^-2 s^-2 A^-2 - -C 152 Eigenvalue sigma_xx 0.0271 -C 152 Eigenvector sigma_xx -0.9892 -0.0180 -0.1456 -C 152 Eigenvalue sigma_yy 0.0655 -C 152 Eigenvector sigma_yy 0.0618 0.8489 -0.5248 -C 152 Eigenvalue sigma_zz 0.0789 -C 152 Eigenvector sigma_zz -0.1330 0.5282 0.8387 - -C 152 Anisotropy: 0.0326 - - J-coupling Diamagnetic - - -0.0179 -0.0021 0.0028 - 0.0014 -0.0459 -0.0021 - 0.0078 -0.0023 -0.0474 - -C 152 Isotropic: -0.0371 10^19kg m^-2 s^-2 A^-2 - -C 152 Eigenvalue sigma_xx -0.0170 -C 152 Eigenvector sigma_xx -0.9847 0.0254 -0.1725 -C 152 Eigenvalue sigma_yy -0.0447 -C 152 Eigenvector sigma_yy 0.1072 0.8685 -0.4839 -C 152 Eigenvalue sigma_zz -0.0495 -C 152 Eigenvector sigma_zz -0.1376 0.4950 0.8579 - -C 152 Anisotropy: -0.0187 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -C 152 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -C 152 Eigenvalue sigma_xx ************ -C 152 Eigenvector sigma_xx 0.1041 -0.3703 0.9231 -C 152 Eigenvalue sigma_yy ************ -C 152 Eigenvector sigma_yy -0.2511 -0.9078 -0.3358 -C 152 Eigenvalue sigma_zz ************ -C 152 Eigenvector sigma_zz 0.9623 -0.1969 -0.1875 - -C 152 Anisotropy: ************ - -============ -Atom: O 1 -============ -O 1 Coordinates -3.536 -0.424 -0.536 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 1 Eigenvalue sigma_xx ************ -O 1 Eigenvector sigma_xx 0.8407 0.5357 0.0784 -O 1 Eigenvalue sigma_yy ************ -O 1 Eigenvector sigma_yy -0.5206 0.7601 0.3888 -O 1 Eigenvalue sigma_zz ************ -O 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -O 1 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 1 Eigenvalue sigma_xx ************ -O 1 Eigenvector sigma_xx 0.8041 0.5680 0.1753 -O 1 Eigenvalue sigma_yy ************ -O 1 Eigenvector sigma_yy 0.5912 -0.7334 -0.3357 -O 1 Eigenvalue sigma_zz ************ -O 1 Eigenvector sigma_zz -0.0621 0.3735 -0.9255 - -O 1 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.6045 -1.6414 -1.5885 - 4.7835 18.7003 4.9266 - -0.5792 12.1809 2.8545 - -O 1 Isotropic: 7.3864 10^19kg m^-2 s^-2 A^-2 - -O 1 Eigenvalue sigma_xx 1.6113 -O 1 Eigenvector sigma_xx 0.8375 0.1811 -0.5155 -O 1 Eigenvalue sigma_yy -1.9352 -O 1 Eigenvector sigma_yy -0.5445 0.3562 -0.7594 -O 1 Eigenvalue sigma_zz 22.4831 -O 1 Eigenvector sigma_zz 0.0462 0.9167 0.3969 - -O 1 Anisotropy: 22.6451 - - J-coupling Diamagnetic - - 0.4513 -0.1575 0.4772 - -0.0906 -0.1213 -0.0948 - 0.5214 -0.1591 0.2621 - -O 1 Isotropic: 0.1974 10^19kg m^-2 s^-2 A^-2 - -O 1 Eigenvalue sigma_xx -0.1333 -O 1 Eigenvector sigma_xx -0.5480 -0.6921 0.4697 -O 1 Eigenvalue sigma_yy -0.1701 -O 1 Eigenvector sigma_yy 0.3563 -0.7012 -0.6176 -O 1 Eigenvalue sigma_zz 0.8956 -O 1 Eigenvector sigma_zz 0.7568 -0.1711 0.6309 - -O 1 Anisotropy: 1.0473 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 1 Eigenvalue sigma_xx ************ -O 1 Eigenvector sigma_xx 0.8035 0.5665 0.1828 -O 1 Eigenvalue sigma_yy ************ -O 1 Eigenvector sigma_yy 0.5928 -0.7331 -0.3334 -O 1 Eigenvalue sigma_zz ************ -O 1 Eigenvector sigma_zz -0.0548 0.3762 -0.9249 - -O 1 Anisotropy: ************ - -============ -Atom: O 2 -============ -O 2 Coordinates -3.248 1.216 0.898 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 2 Eigenvalue sigma_xx ************ -O 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -O 2 Eigenvalue sigma_yy ************ -O 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -O 2 Eigenvalue sigma_zz ************ -O 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -O 2 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 2 Eigenvalue sigma_xx ************ -O 2 Eigenvector sigma_xx 0.1565 -0.7385 0.6558 -O 2 Eigenvalue sigma_yy ************ -O 2 Eigenvector sigma_yy 0.5282 0.6236 0.5763 -O 2 Eigenvalue sigma_zz ************ -O 2 Eigenvector sigma_zz 0.8346 -0.2562 -0.4876 - -O 2 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.9310 2.4678 3.6214 - 3.7136 3.4812 -7.3899 - 2.1005 5.6011 4.8084 - -O 2 Isotropic: 3.0735 10^19kg m^-2 s^-2 A^-2 - -O 2 Eigenvalue sigma_xx -2.3132 -O 2 Eigenvector sigma_xx -0.7913 0.4804 0.3782 -O 2 Eigenvalue sigma_yy 4.9553 -O 2 Eigenvector sigma_yy -0.2224 -0.8023 0.5539 -O 2 Eigenvalue sigma_zz 6.5784 -O 2 Eigenvector sigma_zz 0.5696 0.3542 0.7417 - -O 2 Anisotropy: 5.2573 - - J-coupling Diamagnetic - - 0.0823 -0.2747 -0.0262 - -0.3612 0.4779 -0.0011 - -0.0881 0.0876 -0.1076 - -O 2 Isotropic: 0.1509 10^19kg m^-2 s^-2 A^-2 - -O 2 Eigenvalue sigma_xx -0.0734 -O 2 Eigenvector sigma_xx 0.6818 0.4391 -0.5852 -O 2 Eigenvalue sigma_yy -0.1341 -O 2 Eigenvector sigma_yy -0.5461 -0.2267 -0.8064 -O 2 Eigenvalue sigma_zz 0.6601 -O 2 Eigenvector sigma_zz -0.4867 0.8694 0.0852 - -O 2 Anisotropy: 0.7639 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 2 Eigenvalue sigma_xx ************ -O 2 Eigenvector sigma_xx 0.0966 0.8599 -0.5012 -O 2 Eigenvalue sigma_yy ************ -O 2 Eigenvector sigma_yy 0.5457 0.3753 0.7492 -O 2 Eigenvalue sigma_zz ************ -O 2 Eigenvector sigma_zz 0.8324 -0.3459 -0.4330 - -O 2 Anisotropy: ************ - -============ -Atom: O 3 -============ -O 3 Coordinates -8.882 5.210 10.782 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 3 Eigenvalue sigma_xx ************ -O 3 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -O 3 Eigenvalue sigma_yy ************ -O 3 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -O 3 Eigenvalue sigma_zz ************ -O 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -O 3 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 3 Eigenvalue sigma_xx ************ -O 3 Eigenvector sigma_xx -0.8995 -0.3644 -0.2409 -O 3 Eigenvalue sigma_yy ************ -O 3 Eigenvector sigma_yy 0.4316 -0.8265 -0.3613 -O 3 Eigenvalue sigma_zz ************ -O 3 Eigenvector sigma_zz -0.0674 -0.4290 0.9008 - -O 3 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0764 -0.0103 0.0528 - 0.0141 0.0273 -0.0076 - 0.0402 -0.0098 -0.0102 - -O 3 Isotropic: 0.0312 10^19kg m^-2 s^-2 A^-2 - -O 3 Eigenvalue sigma_xx 0.0285 -O 3 Eigenvector sigma_xx 0.0819 0.9889 -0.1243 -O 3 Eigenvalue sigma_yy -0.0317 -O 3 Eigenvector sigma_yy -0.3927 0.1467 0.9079 -O 3 Eigenvalue sigma_zz 0.0967 -O 3 Eigenvector sigma_zz -0.9160 0.0255 -0.4004 - -O 3 Anisotropy: 0.0983 - - J-coupling Diamagnetic - - -0.0506 -0.0032 -0.0262 - -0.0056 -0.0141 0.0105 - -0.0268 -0.0011 -0.0127 - -O 3 Isotropic: -0.0258 10^19kg m^-2 s^-2 A^-2 - -O 3 Eigenvalue sigma_xx 0.0032 -O 3 Eigenvector sigma_xx -0.4383 0.3369 0.8333 -O 3 Eigenvalue sigma_yy -0.0163 -O 3 Eigenvector sigma_yy 0.1233 0.9409 -0.3155 -O 3 Eigenvalue sigma_zz -0.0643 -O 3 Eigenvector sigma_zz -0.8903 -0.0355 -0.4539 - -O 3 Anisotropy: -0.0578 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 3 Eigenvalue sigma_xx ************ -O 3 Eigenvector sigma_xx 0.8983 0.3637 0.2467 -O 3 Eigenvalue sigma_yy ************ -O 3 Eigenvector sigma_yy 0.4332 -0.8272 -0.3580 -O 3 Eigenvalue sigma_zz ************ -O 3 Eigenvector sigma_zz -0.0739 -0.4284 0.9006 - -O 3 Anisotropy: ************ - -============ -Atom: O 4 -============ -O 4 Coordinates -9.170 6.850 9.348 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 4 Eigenvalue sigma_xx ************ -O 4 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -O 4 Eigenvalue sigma_yy ************ -O 4 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -O 4 Eigenvalue sigma_zz ************ -O 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -O 4 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 4 Eigenvalue sigma_xx ************ -O 4 Eigenvector sigma_xx 0.7582 0.4106 0.5064 -O 4 Eigenvalue sigma_yy ************ -O 4 Eigenvector sigma_yy -0.6197 0.6952 0.3642 -O 4 Eigenvalue sigma_zz ************ -O 4 Eigenvector sigma_zz -0.2025 -0.5900 0.7816 - -O 4 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0742 -0.0049 0.0304 - 0.0019 0.0509 -0.0390 - 0.0445 -0.0019 -0.0384 - -O 4 Isotropic: 0.0289 10^19kg m^-2 s^-2 A^-2 - -O 4 Eigenvalue sigma_xx 0.0528 -O 4 Eigenvector sigma_xx -0.2581 -0.9599 0.1090 -O 4 Eigenvalue sigma_yy -0.0533 -O 4 Eigenvector sigma_yy -0.2755 0.1813 0.9440 -O 4 Eigenvalue sigma_zz 0.0871 -O 4 Eigenvector sigma_zz 0.9260 -0.2136 0.3113 - -O 4 Anisotropy: 0.0873 - - J-coupling Diamagnetic - - -0.0549 -0.0009 -0.0184 - -0.0007 -0.0467 0.0001 - -0.0349 0.0095 0.0077 - -O 4 Isotropic: -0.0313 10^19kg m^-2 s^-2 A^-2 - -O 4 Eigenvalue sigma_xx 0.0179 -O 4 Eigenvector sigma_xx -0.3435 0.0739 0.9363 -O 4 Eigenvalue sigma_yy -0.0471 -O 4 Eigenvector sigma_yy -0.0738 -0.9959 0.0515 -O 4 Eigenvalue sigma_zz -0.0647 -O 4 Eigenvector sigma_zz 0.9363 -0.0515 0.3475 - -O 4 Anisotropy: -0.0501 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 4 Eigenvalue sigma_xx ************ -O 4 Eigenvector sigma_xx 0.6623 0.2401 0.7097 -O 4 Eigenvalue sigma_yy ************ -O 4 Eigenvector sigma_yy 0.6316 -0.6884 -0.3565 -O 4 Eigenvalue sigma_zz ************ -O 4 Eigenvector sigma_zz 0.4030 0.6844 -0.6076 - -O 4 Anisotropy: ************ - -============ -Atom: O 5 -============ -O 5 Coordinates 0.133 0.330 10.782 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 5 Eigenvalue sigma_xx ************ -O 5 Eigenvector sigma_xx 0.8407 0.5357 0.0784 -O 5 Eigenvalue sigma_yy ************ -O 5 Eigenvector sigma_yy -0.5206 0.7601 0.3888 -O 5 Eigenvalue sigma_zz ************ -O 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -O 5 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 5 Eigenvalue sigma_xx ************ -O 5 Eigenvector sigma_xx 0.8041 0.5680 0.1755 -O 5 Eigenvalue sigma_yy ************ -O 5 Eigenvector sigma_yy 0.5912 -0.7333 -0.3356 -O 5 Eigenvalue sigma_zz ************ -O 5 Eigenvector sigma_zz -0.0619 0.3736 -0.9255 - -O 5 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0331 0.0258 -0.0461 - 0.0127 0.1422 0.0110 - -0.0386 -0.0481 0.0407 - -O 5 Isotropic: 0.0720 10^19kg m^-2 s^-2 A^-2 - -O 5 Eigenvalue sigma_xx -0.0056 -O 5 Eigenvector sigma_xx 0.7405 -0.0119 0.6720 -O 5 Eigenvalue sigma_yy 0.0696 -O 5 Eigenvector sigma_yy 0.6278 -0.3447 -0.6979 -O 5 Eigenvalue sigma_zz 0.1520 -O 5 Eigenvector sigma_zz 0.2399 0.9386 -0.2478 - -O 5 Anisotropy: 0.1200 - - J-coupling Diamagnetic - - -0.0258 -0.0032 0.0266 - -0.0014 -0.0619 -0.0059 - 0.0292 -0.0031 -0.0144 - -O 5 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 - -O 5 Eigenvalue sigma_xx 0.0087 -O 5 Eigenvector sigma_xx 0.6302 -0.0694 0.7733 -O 5 Eigenvalue sigma_yy -0.0485 -O 5 Eigenvector sigma_yy -0.7763 -0.0755 0.6258 -O 5 Eigenvalue sigma_zz -0.0624 -O 5 Eigenvector sigma_zz 0.0149 -0.9947 -0.1014 - -O 5 Anisotropy: -0.0425 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 5 Eigenvalue sigma_xx ************ -O 5 Eigenvector sigma_xx 0.8035 0.5665 0.1831 -O 5 Eigenvalue sigma_yy ************ -O 5 Eigenvector sigma_yy 0.5928 -0.7331 -0.3334 -O 5 Eigenvalue sigma_zz ************ -O 5 Eigenvector sigma_zz -0.0546 0.3764 -0.9249 - -O 5 Anisotropy: ************ - -============ -Atom: O 6 -============ -O 6 Coordinates -0.155 -1.310 9.348 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 6 Eigenvalue sigma_xx ************ -O 6 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -O 6 Eigenvalue sigma_yy ************ -O 6 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -O 6 Eigenvalue sigma_zz ************ -O 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -O 6 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 6 Eigenvalue sigma_xx ************ -O 6 Eigenvector sigma_xx 0.1563 -0.7386 0.6558 -O 6 Eigenvalue sigma_yy ************ -O 6 Eigenvector sigma_yy -0.5283 -0.6235 -0.5763 -O 6 Eigenvalue sigma_zz ************ -O 6 Eigenvector sigma_zz -0.8346 0.2564 0.4876 - -O 6 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1238 0.0700 -0.1225 - 0.0883 0.1783 -0.1095 - -0.0877 -0.1009 -0.0335 - -O 6 Isotropic: 0.0896 10^19kg m^-2 s^-2 A^-2 - -O 6 Eigenvalue sigma_xx 0.0699 -O 6 Eigenvector sigma_xx 0.7527 -0.6502 -0.1036 -O 6 Eigenvalue sigma_yy -0.1010 -O 6 Eigenvector sigma_yy 0.3378 0.2463 0.9084 -O 6 Eigenvalue sigma_zz 0.2998 -O 6 Eigenvector sigma_zz 0.5651 0.7188 -0.4050 - -O 6 Anisotropy: 0.3154 - - J-coupling Diamagnetic - - -0.0477 -0.0001 0.0244 - -0.0047 -0.0688 -0.0006 - 0.0167 -0.0024 0.0032 - -O 6 Isotropic: -0.0378 10^19kg m^-2 s^-2 A^-2 - -O 6 Eigenvalue sigma_xx 0.0105 -O 6 Eigenvector sigma_xx 0.3334 -0.0282 0.9424 -O 6 Eigenvalue sigma_yy -0.0548 -O 6 Eigenvector sigma_yy -0.9344 0.1234 0.3343 -O 6 Eigenvalue sigma_zz -0.0691 -O 6 Eigenvector sigma_zz -0.1257 -0.9920 0.0147 - -O 6 Anisotropy: -0.0469 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 6 Eigenvalue sigma_xx ************ -O 6 Eigenvector sigma_xx 0.0965 0.8598 -0.5014 -O 6 Eigenvalue sigma_yy ************ -O 6 Eigenvector sigma_yy -0.5458 -0.3756 -0.7490 -O 6 Eigenvalue sigma_zz ************ -O 6 Eigenvector sigma_zz -0.8324 0.3459 0.4330 - -O 6 Anisotropy: ************ - -============ -Atom: O 7 -============ -O 7 Coordinates 5.479 -5.304 -0.536 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 7 Eigenvalue sigma_xx ************ -O 7 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -O 7 Eigenvalue sigma_yy ************ -O 7 Eigenvector sigma_yy -0.5170 0.7626 0.3888 -O 7 Eigenvalue sigma_zz ************ -O 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -O 7 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 7 Eigenvalue sigma_xx ************ -O 7 Eigenvector sigma_xx 0.8995 0.3646 0.2408 -O 7 Eigenvalue sigma_yy ************ -O 7 Eigenvector sigma_yy -0.4317 0.8265 0.3613 -O 7 Eigenvalue sigma_zz ************ -O 7 Eigenvector sigma_zz -0.0673 -0.4289 0.9008 - -O 7 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0117 -0.0127 0.0333 - 0.0209 0.0273 0.0123 - 0.0137 -0.0206 0.1106 - -O 7 Isotropic: 0.0499 10^19kg m^-2 s^-2 A^-2 - -O 7 Eigenvalue sigma_xx 0.0053 -O 7 Eigenvector sigma_xx -0.9505 0.2185 0.2208 -O 7 Eigenvalue sigma_yy 0.0283 -O 7 Eigenvector sigma_yy 0.2210 0.9752 -0.0140 -O 7 Eigenvalue sigma_zz 0.1161 -O 7 Eigenvector sigma_zz 0.2184 -0.0354 0.9752 - -O 7 Anisotropy: 0.0992 - - J-coupling Diamagnetic - - 0.0088 -0.0028 -0.0081 - -0.0008 -0.0311 0.0007 - -0.0025 0.0042 -0.0670 - -O 7 Isotropic: -0.0298 10^19kg m^-2 s^-2 A^-2 - -O 7 Eigenvalue sigma_xx 0.0092 -O 7 Eigenvector sigma_xx -0.9963 0.0492 0.0707 -O 7 Eigenvalue sigma_yy -0.0311 -O 7 Eigenvector sigma_yy 0.0535 0.9967 0.0607 -O 7 Eigenvalue sigma_zz -0.0675 -O 7 Eigenvector sigma_zz 0.0675 -0.0643 0.9956 - -O 7 Anisotropy: -0.0566 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 7 Eigenvalue sigma_xx ************ -O 7 Eigenvector sigma_xx 0.8982 0.3638 0.2466 -O 7 Eigenvalue sigma_yy ************ -O 7 Eigenvector sigma_yy 0.4333 -0.8272 -0.3579 -O 7 Eigenvalue sigma_zz ************ -O 7 Eigenvector sigma_zz -0.0738 -0.4283 0.9006 - -O 7 Anisotropy: ************ - -============ -Atom: O 8 -============ -O 8 Coordinates 5.767 -6.944 0.898 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 8 Eigenvalue sigma_xx ************ -O 8 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -O 8 Eigenvalue sigma_yy ************ -O 8 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -O 8 Eigenvalue sigma_zz ************ -O 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -O 8 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 8 Eigenvalue sigma_xx ************ -O 8 Eigenvector sigma_xx 0.7583 0.4107 0.5063 -O 8 Eigenvalue sigma_yy ************ -O 8 Eigenvector sigma_yy 0.6197 -0.6952 -0.3642 -O 8 Eigenvalue sigma_zz ************ -O 8 Eigenvector sigma_zz 0.2024 0.5899 -0.7817 - -O 8 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0090 -0.0164 0.0125 - -0.0166 0.0243 0.0060 - -0.0057 -0.0065 0.1115 - -O 8 Isotropic: 0.0483 10^19kg m^-2 s^-2 A^-2 - -O 8 Eigenvalue sigma_xx -0.0016 -O 8 Eigenvector sigma_xx -0.8437 -0.5362 0.0241 -O 8 Eigenvalue sigma_yy 0.0348 -O 8 Eigenvector sigma_yy -0.5357 0.8440 0.0264 -O 8 Eigenvalue sigma_zz 0.1116 -O 8 Eigenvector sigma_zz 0.0345 -0.0094 0.9994 - -O 8 Anisotropy: 0.0950 - - J-coupling Diamagnetic - - -0.0041 0.0070 -0.0019 - 0.0011 -0.0366 -0.0005 - 0.0173 0.0010 -0.0905 - -O 8 Isotropic: -0.0437 10^19kg m^-2 s^-2 A^-2 - -O 8 Eigenvalue sigma_xx -0.0029 -O 8 Eigenvector sigma_xx 0.9891 0.1187 0.0871 -O 8 Eigenvalue sigma_yy -0.0371 -O 8 Eigenvector sigma_yy 0.1181 -0.9929 0.0127 -O 8 Eigenvalue sigma_zz -0.0911 -O 8 Eigenvector sigma_zz -0.0880 0.0023 0.9961 - -O 8 Anisotropy: -0.0711 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -O 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -O 8 Eigenvalue sigma_xx ************ -O 8 Eigenvector sigma_xx 0.6625 0.2405 0.7094 -O 8 Eigenvalue sigma_yy ************ -O 8 Eigenvector sigma_yy -0.6316 0.6884 0.3565 -O 8 Eigenvalue sigma_zz ************ -O 8 Eigenvector sigma_zz -0.4026 -0.6843 0.6080 - -O 8 Anisotropy: ************ - -============ -Atom: F 1 -============ -F 1 Coordinates -6.128 1.098 0.082 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 1 Eigenvalue sigma_xx ************ -F 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -F 1 Eigenvalue sigma_yy ************ -F 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -F 1 Eigenvalue sigma_zz ************ -F 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -F 1 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 1 Eigenvalue sigma_xx ************ -F 1 Eigenvector sigma_xx 0.6762 0.7367 -0.0057 -F 1 Eigenvalue sigma_yy ************ -F 1 Eigenvector sigma_yy -0.6791 0.6262 0.3829 -F 1 Eigenvalue sigma_zz ************ -F 1 Eigenvector sigma_zz 0.2857 -0.2551 0.9238 - -F 1 Anisotropy: ************ - - J-coupling Paramagnetic - - -1.1163 -3.6498 0.4880 - 1.0971 -4.0027 -0.3544 - -1.0844 -6.2279 0.5655 - -F 1 Isotropic: -1.5179 10^19kg m^-2 s^-2 A^-2 - -F 1 Eigenvalue sigma_xx -0.8223 -F 1 Eigenvector sigma_xx -0.9631 0.1739 0.2055 -F 1 Eigenvalue sigma_yy 2.3206 -F 1 Eigenvector sigma_yy 0.1007 -0.4753 0.8741 -F 1 Eigenvalue sigma_zz -6.0519 -F 1 Eigenvector sigma_zz -0.2496 -0.8625 -0.4402 - -F 1 Anisotropy: -6.8011 - - J-coupling Diamagnetic - - 0.1119 -0.0929 0.0445 - -0.0542 -0.0363 -0.0094 - 0.0196 -0.0013 -0.0850 - -F 1 Isotropic: -0.0032 10^19kg m^-2 s^-2 A^-2 - -F 1 Eigenvalue sigma_xx -0.0645 -F 1 Eigenvector sigma_xx 0.3270 0.9043 0.2746 -F 1 Eigenvalue sigma_yy -0.0914 -F 1 Eigenvector sigma_yy -0.2251 -0.2076 0.9520 -F 1 Eigenvalue sigma_zz 0.1465 -F 1 Eigenvector sigma_zz 0.9178 -0.3731 0.1357 - -F 1 Anisotropy: 0.2245 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 1 Eigenvalue sigma_xx ************ -F 1 Eigenvector sigma_xx 0.4574 0.8745 0.1612 -F 1 Eigenvalue sigma_yy ************ -F 1 Eigenvector sigma_yy -0.8566 0.3847 0.3439 -F 1 Eigenvalue sigma_zz ************ -F 1 Eigenvector sigma_zz 0.2388 -0.2953 0.9251 - -F 1 Anisotropy: ************ - -============ -Atom: F 2 -============ -F 2 Coordinates -4.916 2.674 -0.630 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 2 Eigenvalue sigma_xx ************ -F 2 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -F 2 Eigenvalue sigma_yy ************ -F 2 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -F 2 Eigenvalue sigma_zz ************ -F 2 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -F 2 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 2 Eigenvalue sigma_xx ************ -F 2 Eigenvector sigma_xx 0.4932 0.8695 -0.0268 -F 2 Eigenvalue sigma_yy ************ -F 2 Eigenvector sigma_yy -0.7425 0.4368 0.5078 -F 2 Eigenvalue sigma_zz ************ -F 2 Eigenvector sigma_zz 0.4533 -0.2306 0.8610 - -F 2 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.2889 1.9067 -0.1853 - -5.4256 -5.4760 2.2529 - -1.9792 -0.2343 0.7014 - -F 2 Isotropic: -1.4952 10^19kg m^-2 s^-2 A^-2 - -F 2 Eigenvalue sigma_xx -0.5302 -F 2 Eigenvector sigma_xx -0.7022 0.1061 -0.7040 -F 2 Eigenvalue sigma_yy 2.0860 -F 2 Eigenvector sigma_yy -0.6667 0.2489 0.7025 -F 2 Eigenvalue sigma_zz -6.0416 -F 2 Eigenvector sigma_zz -0.2498 -0.9627 0.1040 - -F 2 Anisotropy: -6.8195 - - J-coupling Diamagnetic - - -0.0259 -0.0670 0.0372 - -0.1073 0.0631 -0.0483 - 0.0504 -0.0390 -0.0862 - -F 2 Isotropic: -0.0164 10^19kg m^-2 s^-2 A^-2 - -F 2 Eigenvalue sigma_xx -0.0728 -F 2 Eigenvector sigma_xx 0.7040 0.5824 0.4064 -F 2 Eigenvalue sigma_yy -0.1093 -F 2 Eigenvector sigma_yy -0.4849 -0.0240 0.8743 -F 2 Eigenvalue sigma_zz 0.1330 -F 2 Eigenvector sigma_zz 0.5189 -0.8125 0.2655 - -F 2 Anisotropy: 0.2240 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 2 Eigenvalue sigma_xx ************ -F 2 Eigenvector sigma_xx -0.9412 0.0876 0.3262 -F 2 Eigenvalue sigma_yy ************ -F 2 Eigenvector sigma_yy 0.1697 0.9576 0.2326 -F 2 Eigenvalue sigma_zz ************ -F 2 Eigenvector sigma_zz 0.2920 -0.2743 0.9162 - -F 2 Anisotropy: ************ - -============ -Atom: F 3 -============ -F 3 Coordinates -6.290 6.732 10.164 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 3 Eigenvalue sigma_xx ************ -F 3 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -F 3 Eigenvalue sigma_yy ************ -F 3 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -F 3 Eigenvalue sigma_zz ************ -F 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -F 3 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 3 Eigenvalue sigma_xx ************ -F 3 Eigenvector sigma_xx 0.6975 0.7164 -0.0131 -F 3 Eigenvalue sigma_yy ************ -F 3 Eigenvector sigma_yy -0.6611 0.6505 0.3739 -F 3 Eigenvalue sigma_zz ************ -F 3 Eigenvector sigma_zz 0.2764 -0.2522 0.9274 - -F 3 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0607 0.0265 0.0578 - -0.0025 0.0946 -0.0092 - 0.0717 0.0050 0.0266 - -F 3 Isotropic: 0.0606 10^19kg m^-2 s^-2 A^-2 - -F 3 Eigenvalue sigma_xx -0.0240 -F 3 Eigenvector sigma_xx -0.6126 0.0756 0.7868 -F 3 Eigenvalue sigma_yy 0.0917 -F 3 Eigenvector sigma_yy 0.2722 -0.9144 0.2997 -F 3 Eigenvalue sigma_zz 0.1142 -F 3 Eigenvector sigma_zz 0.7421 0.3978 0.5395 - -F 3 Anisotropy: 0.0803 - - J-coupling Diamagnetic - - -0.0419 -0.0065 -0.0325 - -0.0054 -0.0458 0.0048 - -0.0353 0.0022 -0.0145 - -F 3 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 - -F 3 Eigenvalue sigma_xx 0.0091 -F 3 Eigenvector sigma_xx -0.5594 0.1130 0.8212 -F 3 Eigenvalue sigma_yy -0.0460 -F 3 Eigenvector sigma_yy 0.0673 -0.9812 0.1808 -F 3 Eigenvalue sigma_zz -0.0652 -F 3 Eigenvector sigma_zz 0.8262 0.1564 0.5413 - -F 3 Anisotropy: -0.0467 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 3 Eigenvalue sigma_xx ************ -F 3 Eigenvector sigma_xx 0.4720 0.8677 0.1557 -F 3 Eigenvalue sigma_yy ************ -F 3 Eigenvector sigma_yy -0.8497 0.4006 0.3429 -F 3 Eigenvalue sigma_zz ************ -F 3 Eigenvector sigma_zz 0.2351 -0.2941 0.9264 - -F 3 Anisotropy: ************ - -============ -Atom: F 4 -============ -F 4 Coordinates -7.502 8.308 10.876 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 4 Eigenvalue sigma_xx ************ -F 4 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -F 4 Eigenvalue sigma_yy ************ -F 4 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -F 4 Eigenvalue sigma_zz ************ -F 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -F 4 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 4 Eigenvalue sigma_xx ************ -F 4 Eigenvector sigma_xx 0.7641 0.6449 -0.0165 -F 4 Eigenvalue sigma_yy ************ -F 4 Eigenvector sigma_yy -0.5897 0.7086 0.3874 -F 4 Eigenvalue sigma_zz ************ -F 4 Eigenvector sigma_zz 0.2615 -0.2863 0.9218 - -F 4 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0180 0.0188 0.0554 - -0.0020 0.0693 0.0009 - 0.0531 0.0212 -0.0260 - -F 4 Isotropic: 0.0205 10^19kg m^-2 s^-2 A^-2 - -F 4 Eigenvalue sigma_xx 0.0469 -F 4 Eigenvector sigma_xx 0.7281 -0.5029 0.4658 -F 4 Eigenvalue sigma_yy -0.0626 -F 4 Eigenvector sigma_yy -0.5552 -0.0342 0.8310 -F 4 Eigenvalue sigma_zz 0.0771 -F 4 Eigenvector sigma_zz 0.4020 0.8636 0.3041 - -F 4 Anisotropy: 0.0850 - - J-coupling Diamagnetic - - -0.0204 -0.0047 -0.0342 - -0.0011 -0.0329 -0.0010 - -0.0402 0.0035 0.0124 - -F 4 Isotropic: -0.0136 10^19kg m^-2 s^-2 A^-2 - -F 4 Eigenvalue sigma_xx -0.0327 -F 4 Eigenvector sigma_xx 0.0999 -0.9889 0.1100 -F 4 Eigenvalue sigma_yy 0.0367 -F 4 Eigenvector sigma_yy -0.5462 0.0379 0.8368 -F 4 Eigenvalue sigma_zz -0.0449 -F 4 Eigenvector sigma_zz 0.8317 0.1437 0.5364 - -F 4 Anisotropy: -0.0469 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 4 Eigenvalue sigma_xx ************ -F 4 Eigenvector sigma_xx 0.6005 0.7890 0.1299 -F 4 Eigenvalue sigma_yy ************ -F 4 Eigenvector sigma_yy -0.7692 0.5256 0.3634 -F 4 Eigenvalue sigma_zz ************ -F 4 Eigenvector sigma_zz 0.2185 -0.3181 0.9225 - -F 4 Anisotropy: ************ - -============ -Atom: F 5 -============ -F 5 Coordinates 2.725 -1.192 10.164 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 5 Eigenvalue sigma_xx ************ -F 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -F 5 Eigenvalue sigma_yy ************ -F 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -F 5 Eigenvalue sigma_zz ************ -F 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -F 5 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 5 Eigenvalue sigma_xx ************ -F 5 Eigenvector sigma_xx 0.6762 0.7367 -0.0056 -F 5 Eigenvalue sigma_yy ************ -F 5 Eigenvector sigma_yy -0.6791 0.6263 0.3829 -F 5 Eigenvalue sigma_zz ************ -F 5 Eigenvector sigma_zz 0.2856 -0.2551 0.9238 - -F 5 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1524 0.0610 -0.0478 - 0.0232 0.0958 0.0111 - -0.0780 0.0490 -0.0521 - -F 5 Isotropic: 0.0654 10^19kg m^-2 s^-2 A^-2 - -F 5 Eigenvalue sigma_xx -0.0795 -F 5 Eigenvector sigma_xx 0.2936 -0.2297 0.9279 -F 5 Eigenvalue sigma_yy 0.0924 -F 5 Eigenvector sigma_yy -0.2989 0.9000 0.3173 -F 5 Eigenvalue sigma_zz 0.1831 -F 5 Eigenvector sigma_zz -0.9080 -0.3705 0.1956 - -F 5 Anisotropy: 0.1766 - - J-coupling Diamagnetic - - -0.0374 -0.0001 0.0305 - -0.0033 -0.0525 -0.0046 - 0.0380 -0.0004 0.0249 - -F 5 Isotropic: -0.0217 10^19kg m^-2 s^-2 A^-2 - -F 5 Eigenvalue sigma_xx 0.0401 -F 5 Eigenvector sigma_xx 0.4044 -0.0323 0.9140 -F 5 Eigenvalue sigma_yy -0.0521 -F 5 Eigenvector sigma_yy -0.6550 0.6872 0.3141 -F 5 Eigenvalue sigma_zz -0.0531 -F 5 Eigenvector sigma_zz -0.6383 -0.7257 0.2567 - -F 5 Anisotropy: -0.0472 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 5 Eigenvalue sigma_xx ************ -F 5 Eigenvector sigma_xx 0.4573 0.8746 0.1613 -F 5 Eigenvalue sigma_yy ************ -F 5 Eigenvector sigma_yy -0.8567 0.3845 0.3438 -F 5 Eigenvalue sigma_zz ************ -F 5 Eigenvector sigma_zz 0.2387 -0.2954 0.9251 - -F 5 Anisotropy: ************ - -============ -Atom: F 6 -============ -F 6 Coordinates 1.513 -2.768 10.876 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 6 Eigenvalue sigma_xx ************ -F 6 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -F 6 Eigenvalue sigma_yy ************ -F 6 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -F 6 Eigenvalue sigma_zz ************ -F 6 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -F 6 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 6 Eigenvalue sigma_xx ************ -F 6 Eigenvector sigma_xx 0.4932 0.8695 -0.0268 -F 6 Eigenvalue sigma_yy ************ -F 6 Eigenvector sigma_yy -0.7425 0.4369 0.5078 -F 6 Eigenvalue sigma_zz ************ -F 6 Eigenvector sigma_zz 0.4532 -0.2306 0.8610 - -F 6 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0396 0.0729 -0.0778 - -0.0042 0.1199 -0.0277 - -0.0115 0.0998 -0.0285 - -F 6 Isotropic: 0.0437 10^19kg m^-2 s^-2 A^-2 - -F 6 Eigenvalue sigma_xx 0.0590 -F 6 Eigenvector sigma_xx -0.8450 0.1781 0.5042 -F 6 Eigenvalue sigma_yy -0.0631 -F 6 Eigenvector sigma_yy 0.4557 -0.2535 0.8533 -F 6 Eigenvalue sigma_zz 0.1351 -F 6 Eigenvector sigma_zz -0.2798 -0.9508 -0.1331 - -F 6 Anisotropy: 0.1371 - - J-coupling Diamagnetic - - -0.0294 0.0052 0.0395 - 0.0080 -0.0507 0.0137 - 0.0379 0.0046 -0.0025 - -F 6 Isotropic: -0.0275 10^19kg m^-2 s^-2 A^-2 - -F 6 Eigenvalue sigma_xx 0.0267 -F 6 Eigenvector sigma_xx 0.5737 0.1445 0.8062 -F 6 Eigenvalue sigma_yy -0.0523 -F 6 Eigenvector sigma_yy -0.0726 0.9894 -0.1256 -F 6 Eigenvalue sigma_zz -0.0569 -F 6 Eigenvector sigma_zz -0.8159 0.0135 0.5781 - -F 6 Anisotropy: -0.0441 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 6 Eigenvalue sigma_xx ************ -F 6 Eigenvector sigma_xx 0.9412 -0.0876 -0.3262 -F 6 Eigenvalue sigma_yy ************ -F 6 Eigenvector sigma_yy -0.1698 -0.9576 -0.2326 -F 6 Eigenvalue sigma_zz ************ -F 6 Eigenvector sigma_zz 0.2920 -0.2743 0.9162 - -F 6 Anisotropy: ************ - -============ -Atom: F 7 -============ -F 7 Coordinates 2.887 -6.826 0.082 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 7 Eigenvalue sigma_xx ************ -F 7 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -F 7 Eigenvalue sigma_yy ************ -F 7 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -F 7 Eigenvalue sigma_zz ************ -F 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -F 7 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 7 Eigenvalue sigma_xx ************ -F 7 Eigenvector sigma_xx 0.6975 0.7164 -0.0131 -F 7 Eigenvalue sigma_yy ************ -F 7 Eigenvector sigma_yy -0.6611 0.6505 0.3739 -F 7 Eigenvalue sigma_zz ************ -F 7 Eigenvector sigma_zz 0.2764 -0.2521 0.9274 - -F 7 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1486 -0.0202 0.0778 - -0.0504 -0.0937 0.0151 - -0.0222 0.0068 0.2195 - -F 7 Isotropic: 0.0915 10^19kg m^-2 s^-2 A^-2 - -F 7 Eigenvalue sigma_xx -0.0994 -F 7 Eigenvector sigma_xx -0.1459 -0.9882 0.0467 -F 7 Eigenvalue sigma_yy 0.1447 -F 7 Eigenvector sigma_yy 0.9335 -0.1532 -0.3243 -F 7 Eigenvalue sigma_zz 0.2291 -F 7 Eigenvector sigma_zz 0.3276 -0.0037 0.9448 - -F 7 Anisotropy: 0.2065 - - J-coupling Diamagnetic - - -0.0438 0.0088 -0.0078 - 0.0181 0.0371 -0.0042 - -0.0004 0.0024 -0.0955 - -F 7 Isotropic: -0.0340 10^19kg m^-2 s^-2 A^-2 - -F 7 Eigenvalue sigma_xx 0.0393 -F 7 Eigenvector sigma_xx -0.1607 -0.9869 0.0117 -F 7 Eigenvalue sigma_yy -0.0457 -F 7 Eigenvector sigma_yy 0.9839 -0.1611 -0.0777 -F 7 Eigenvalue sigma_zz -0.0958 -F 7 Eigenvector sigma_zz 0.0786 -0.0010 0.9969 - -F 7 Anisotropy: -0.0926 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 7 Eigenvalue sigma_xx ************ -F 7 Eigenvector sigma_xx 0.4722 0.8676 0.1556 -F 7 Eigenvalue sigma_yy ************ -F 7 Eigenvector sigma_yy -0.8495 0.4009 0.3429 -F 7 Eigenvalue sigma_zz ************ -F 7 Eigenvector sigma_zz 0.2351 -0.2941 0.9264 - -F 7 Anisotropy: ************ - -============ -Atom: F 8 -============ -F 8 Coordinates 4.099 -8.402 -0.630 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 8 Eigenvalue sigma_xx ************ -F 8 Eigenvector sigma_xx 0.8428 0.5327 0.0770 -F 8 Eigenvalue sigma_yy ************ -F 8 Eigenvector sigma_yy -0.5174 0.7623 0.3888 -F 8 Eigenvalue sigma_zz ************ -F 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -F 8 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 8 Eigenvalue sigma_xx ************ -F 8 Eigenvector sigma_xx 0.7641 0.6449 -0.0164 -F 8 Eigenvalue sigma_yy ************ -F 8 Eigenvector sigma_yy -0.5897 0.7086 0.3874 -F 8 Eigenvalue sigma_zz ************ -F 8 Eigenvector sigma_zz 0.2615 -0.2863 0.9218 - -F 8 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0288 -0.0228 0.0443 - -0.0292 0.0108 0.0284 - -0.0280 0.0109 0.0834 - -F 8 Isotropic: 0.0218 10^19kg m^-2 s^-2 A^-2 - -F 8 Eigenvalue sigma_xx 0.0208 -F 8 Eigenvector sigma_xx 0.4813 -0.8524 0.2045 -F 8 Eigenvalue sigma_yy -0.0437 -F 8 Eigenvector sigma_yy 0.8765 0.4642 -0.1280 -F 8 Eigenvalue sigma_zz 0.0884 -F 8 Eigenvector sigma_zz 0.0141 0.2409 0.9705 - -F 8 Anisotropy: 0.0998 - - J-coupling Diamagnetic - - 0.0249 0.0243 -0.0165 - 0.0127 -0.0137 -0.0041 - -0.0127 -0.0058 -0.0523 - -F 8 Isotropic: -0.0137 10^19kg m^-2 s^-2 A^-2 - -F 8 Eigenvalue sigma_xx -0.0211 -F 8 Eigenvector sigma_xx 0.3666 -0.9301 -0.0239 -F 8 Eigenvalue sigma_yy 0.0350 -F 8 Eigenvector sigma_yy -0.9147 -0.3650 0.1733 -F 8 Eigenvalue sigma_zz -0.0551 -F 8 Eigenvector sigma_zz -0.1699 -0.0417 -0.9846 - -F 8 Anisotropy: -0.0620 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -F 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -F 8 Eigenvalue sigma_xx ************ -F 8 Eigenvector sigma_xx 0.6004 0.7891 0.1299 -F 8 Eigenvalue sigma_yy ************ -F 8 Eigenvector sigma_yy -0.7693 0.5255 0.3634 -F 8 Eigenvalue sigma_zz ************ -F 8 Eigenvector sigma_zz 0.2185 -0.3181 0.9225 - -F 8 Anisotropy: ************ - -============ -Atom: P 1 -============ -P 1 Coordinates -0.001 -0.001 -0.001 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 1 Eigenvalue sigma_xx ************ -P 1 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -P 1 Eigenvalue sigma_yy ************ -P 1 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -P 1 Eigenvalue sigma_zz ************ -P 1 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -P 1 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 1 Eigenvalue sigma_xx ************ -P 1 Eigenvector sigma_xx 0.7401 0.4209 -0.5244 -P 1 Eigenvalue sigma_yy ************ -P 1 Eigenvector sigma_yy 0.2580 -0.8980 -0.3565 -P 1 Eigenvalue sigma_zz ************ -P 1 Eigenvector sigma_zz -0.6210 0.1286 -0.7732 - -P 1 Anisotropy: ************ - - J-coupling Paramagnetic - - 1.3717 0.4759 0.1358 - -0.3431 5.0582 3.0737 - 0.0716 1.7121 5.0018 - -P 1 Isotropic: 3.8106 10^19kg m^-2 s^-2 A^-2 - -P 1 Eigenvalue sigma_xx 1.3687 -P 1 Eigenvector sigma_xx 0.9996 0.0009 -0.0291 -P 1 Eigenvalue sigma_yy 2.6375 -P 1 Eigenvector sigma_yy -0.0214 0.7032 -0.7107 -P 1 Eigenvalue sigma_zz 7.4254 -P 1 Eigenvector sigma_zz 0.0198 0.7110 0.7029 - -P 1 Anisotropy: 5.4223 - - J-coupling Diamagnetic - - 0.4388 0.2268 -0.2026 - 0.2177 0.0965 -0.0813 - -0.1925 -0.0805 0.0466 - -P 1 Isotropic: 0.1940 10^19kg m^-2 s^-2 A^-2 - -P 1 Eigenvalue sigma_xx -0.0056 -P 1 Eigenvector sigma_xx 0.2396 -0.8672 -0.4365 -P 1 Eigenvalue sigma_yy -0.0389 -P 1 Eigenvector sigma_yy 0.4770 -0.2864 0.8309 -P 1 Eigenvalue sigma_zz 0.6264 -P 1 Eigenvector sigma_zz -0.8456 -0.4073 0.3450 - -P 1 Anisotropy: 0.6487 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 1 Eigenvalue sigma_xx ************ -P 1 Eigenvector sigma_xx 0.7843 0.6037 0.1430 -P 1 Eigenvalue sigma_yy ************ -P 1 Eigenvector sigma_yy -0.6073 0.6998 0.3761 -P 1 Eigenvalue sigma_zz ************ -P 1 Eigenvector sigma_zz 0.1270 -0.3818 0.9155 - -P 1 Anisotropy: ************ - -============ -Atom: P 2 -============ -P 2 Coordinates -2.492 -2.514 2.121 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 2 Eigenvalue sigma_xx ************ -P 2 Eigenvector sigma_xx 0.8403 0.5364 0.0787 -P 2 Eigenvalue sigma_yy ************ -P 2 Eigenvector sigma_yy -0.5214 0.7596 0.3887 -P 2 Eigenvalue sigma_zz ************ -P 2 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 - -P 2 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 2 Eigenvalue sigma_xx ************ -P 2 Eigenvector sigma_xx 0.7315 -0.6654 -0.1488 -P 2 Eigenvalue sigma_yy ************ -P 2 Eigenvector sigma_yy 0.4653 0.3276 0.8223 -P 2 Eigenvalue sigma_zz ************ -P 2 Eigenvector sigma_zz 0.4984 0.6707 -0.5492 - -P 2 Anisotropy: ************ - - J-coupling Paramagnetic - - 3.5931 -0.3919 -0.5925 - -0.3913 5.1210 3.4458 - -0.8304 2.7284 6.1584 - -P 2 Isotropic: 4.9575 10^19kg m^-2 s^-2 A^-2 - -P 2 Eigenvalue sigma_xx 2.4837 -P 2 Eigenvector sigma_xx -0.1572 0.7410 -0.6529 -P 2 Eigenvalue sigma_yy 3.4990 -P 2 Eigenvector sigma_yy 0.9763 0.2161 0.0103 -P 2 Eigenvalue sigma_zz 8.8898 -P 2 Eigenvector sigma_zz -0.1487 0.6358 0.7574 - -P 2 Anisotropy: 5.8985 - - J-coupling Diamagnetic - - -0.0034 0.1300 -0.1077 - 0.1380 0.3663 -0.2997 - -0.1149 -0.2950 0.2105 - -P 2 Isotropic: 0.1911 10^19kg m^-2 s^-2 A^-2 - -P 2 Eigenvalue sigma_xx -0.0178 -P 2 Eigenvector sigma_xx -0.1758 0.6402 0.7479 -P 2 Eigenvalue sigma_yy -0.0515 -P 2 Eigenvector sigma_yy 0.9494 -0.0906 0.3007 -P 2 Eigenvalue sigma_zz 0.6427 -P 2 Eigenvector sigma_zz -0.2602 -0.7629 0.5919 - -P 2 Anisotropy: 0.6773 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 2 Eigenvalue sigma_xx ************ -P 2 Eigenvector sigma_xx 0.5977 -0.7416 -0.3047 -P 2 Eigenvalue sigma_yy ************ -P 2 Eigenvector sigma_yy -0.6344 -0.6698 0.3858 -P 2 Eigenvalue sigma_zz ************ -P 2 Eigenvector sigma_zz -0.4902 -0.0373 -0.8708 - -P 2 Anisotropy: ************ - -============ -Atom: P 3 -============ -P 3 Coordinates -12.417 5.633 10.247 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 3 Eigenvalue sigma_xx ************ -P 3 Eigenvector sigma_xx 0.8428 0.5326 0.0770 -P 3 Eigenvalue sigma_yy ************ -P 3 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -P 3 Eigenvalue sigma_zz ************ -P 3 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -P 3 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 3 Eigenvalue sigma_xx ************ -P 3 Eigenvector sigma_xx -0.5473 -0.7977 -0.2534 -P 3 Eigenvalue sigma_yy ************ -P 3 Eigenvector sigma_yy 0.1848 -0.4104 0.8930 -P 3 Eigenvalue sigma_zz ************ -P 3 Eigenvector sigma_zz 0.8163 -0.4418 -0.3720 - -P 3 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.1037 -0.0121 -0.0377 - -0.0074 0.0429 -0.0135 - -0.0278 -0.0126 -0.0143 - -P 3 Isotropic: 0.0441 10^19kg m^-2 s^-2 A^-2 - -P 3 Eigenvalue sigma_xx -0.0261 -P 3 Eigenvector sigma_xx 0.2540 0.2145 0.9431 -P 3 Eigenvalue sigma_yy 0.0457 -P 3 Eigenvector sigma_yy 0.0338 0.9725 -0.2303 -P 3 Eigenvalue sigma_zz 0.1127 -P 3 Eigenvector sigma_zz -0.9666 0.0903 0.2397 - -P 3 Anisotropy: 0.1030 - - J-coupling Diamagnetic - - -0.0677 0.0030 0.0075 - 0.0009 -0.0255 0.0076 - 0.0033 0.0074 -0.0018 - -P 3 Isotropic: -0.0317 10^19kg m^-2 s^-2 A^-2 - -P 3 Eigenvalue sigma_xx 0.0008 -P 3 Eigenvector sigma_xx 0.0831 0.2785 0.9568 -P 3 Eigenvalue sigma_yy -0.0277 -P 3 Eigenvector sigma_yy 0.0086 0.9599 -0.2802 -P 3 Eigenvalue sigma_zz -0.0681 -P 3 Eigenvector sigma_zz -0.9965 0.0315 0.0774 - -P 3 Anisotropy: -0.0547 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 3 Eigenvalue sigma_xx ************ -P 3 Eigenvector sigma_xx 0.7742 0.6216 0.1190 -P 3 Eigenvalue sigma_yy ************ -P 3 Eigenvector sigma_yy -0.1523 0.3655 -0.9182 -P 3 Eigenvalue sigma_zz ************ -P 3 Eigenvector sigma_zz -0.6143 0.6928 0.3777 - -P 3 Anisotropy: ************ - -============ -Atom: P 4 -============ -P 4 Coordinates -9.926 3.120 8.125 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 4 Eigenvalue sigma_xx ************ -P 4 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -P 4 Eigenvalue sigma_yy ************ -P 4 Eigenvector sigma_yy -0.5171 0.7625 0.3888 -P 4 Eigenvalue sigma_zz ************ -P 4 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -P 4 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 4 Eigenvalue sigma_xx ************ -P 4 Eigenvector sigma_xx -0.9828 -0.1300 0.1315 -P 4 Eigenvalue sigma_yy ************ -P 4 Eigenvector sigma_yy -0.0761 0.9324 0.3534 -P 4 Eigenvalue sigma_zz ************ -P 4 Eigenvector sigma_zz 0.1685 -0.3373 0.9262 - -P 4 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0732 0.0009 0.0197 - 0.0062 0.0843 0.0053 - 0.0351 0.0123 0.0078 - -P 4 Isotropic: 0.0551 10^19kg m^-2 s^-2 A^-2 - -P 4 Eigenvalue sigma_xx -0.0028 -P 4 Eigenvector sigma_xx -0.3352 -0.0814 0.9386 -P 4 Eigenvalue sigma_yy 0.0777 -P 4 Eigenvector sigma_yy -0.7270 0.6561 -0.2027 -P 4 Eigenvalue sigma_zz 0.0904 -P 4 Eigenvector sigma_zz -0.5993 -0.7503 -0.2791 - -P 4 Anisotropy: 0.0529 - - J-coupling Diamagnetic - - -0.0544 -0.0009 -0.0154 - -0.0011 -0.0520 0.0011 - -0.0246 -0.0015 -0.0128 - -P 4 Isotropic: -0.0397 10^19kg m^-2 s^-2 A^-2 - -P 4 Eigenvalue sigma_xx -0.0047 -P 4 Eigenvector sigma_xx -0.3737 0.0032 0.9276 -P 4 Eigenvalue sigma_yy -0.0519 -P 4 Eigenvector sigma_yy -0.0845 0.9957 -0.0375 -P 4 Eigenvalue sigma_zz -0.0625 -P 4 Eigenvector sigma_zz -0.9237 -0.0924 -0.3718 - -P 4 Anisotropy: -0.0342 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 4 Eigenvalue sigma_xx ************ -P 4 Eigenvector sigma_xx 0.9862 0.0551 -0.1560 -P 4 Eigenvalue sigma_yy ************ -P 4 Eigenvector sigma_yy 0.0039 0.9348 0.3551 -P 4 Eigenvalue sigma_zz ************ -P 4 Eigenvector sigma_zz 0.1654 -0.3508 0.9217 - -P 4 Anisotropy: ************ - -============ -Atom: P 5 -============ -P 5 Coordinates -3.402 -0.093 10.247 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 5 Eigenvalue sigma_xx ************ -P 5 Eigenvector sigma_xx 0.8408 0.5356 0.0783 -P 5 Eigenvalue sigma_yy ************ -P 5 Eigenvector sigma_yy -0.5205 0.7602 0.3888 -P 5 Eigenvalue sigma_zz ************ -P 5 Eigenvector sigma_zz 0.1487 -0.3677 0.9180 - -P 5 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 5 Eigenvalue sigma_xx ************ -P 5 Eigenvector sigma_xx 0.7400 0.4209 -0.5246 -P 5 Eigenvalue sigma_yy ************ -P 5 Eigenvector sigma_yy -0.2579 0.8980 0.3565 -P 5 Eigenvalue sigma_zz ************ -P 5 Eigenvector sigma_zz 0.6212 -0.1285 0.7731 - -P 5 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0392 -0.0064 0.0076 - 0.0060 0.0666 0.0001 - 0.0269 0.0154 0.0008 - -P 5 Isotropic: 0.0355 10^19kg m^-2 s^-2 A^-2 - -P 5 Eigenvalue sigma_xx -0.0065 -P 5 Eigenvector sigma_xx -0.3517 -0.0993 0.9308 -P 5 Eigenvalue sigma_yy 0.0455 -P 5 Eigenvector sigma_yy 0.9333 -0.1142 0.3405 -P 5 Eigenvalue sigma_zz 0.0677 -P 5 Eigenvector sigma_zz 0.0725 0.9885 0.1328 - -P 5 Anisotropy: 0.0482 - - J-coupling Diamagnetic - - -0.0320 0.0000 -0.0092 - -0.0005 -0.0549 0.0018 - -0.0173 -0.0006 -0.0030 - -P 5 Isotropic: -0.0300 10^19kg m^-2 s^-2 A^-2 - -P 5 Eigenvalue sigma_xx 0.0022 -P 5 Eigenvector sigma_xx -0.3616 0.0121 0.9322 -P 5 Eigenvalue sigma_yy -0.0372 -P 5 Eigenvector sigma_yy -0.9323 0.0011 -0.3617 -P 5 Eigenvalue sigma_zz -0.0549 -P 5 Eigenvector sigma_zz -0.0054 -0.9999 0.0108 - -P 5 Anisotropy: -0.0374 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 5 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 5 Eigenvalue sigma_xx ************ -P 5 Eigenvector sigma_xx 0.7842 0.6037 0.1431 -P 5 Eigenvalue sigma_yy ************ -P 5 Eigenvector sigma_yy -0.6073 0.6998 0.3761 -P 5 Eigenvalue sigma_zz ************ -P 5 Eigenvector sigma_zz 0.1269 -0.3818 0.9155 - -P 5 Anisotropy: ************ - -============ -Atom: P 6 -============ -P 6 Coordinates -0.911 2.420 8.125 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 6 Eigenvalue sigma_xx ************ -P 6 Eigenvector sigma_xx 0.8403 0.5364 0.0787 -P 6 Eigenvalue sigma_yy ************ -P 6 Eigenvector sigma_yy -0.5214 0.7596 0.3887 -P 6 Eigenvalue sigma_zz ************ -P 6 Eigenvector sigma_zz 0.1488 -0.3677 0.9180 - -P 6 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 6 Eigenvalue sigma_xx ************ -P 6 Eigenvector sigma_xx 0.7310 -0.6657 -0.1499 -P 6 Eigenvalue sigma_yy ************ -P 6 Eigenvector sigma_yy 0.4662 0.3268 0.8221 -P 6 Eigenvalue sigma_zz ************ -P 6 Eigenvector sigma_zz 0.4983 0.6709 -0.5492 - -P 6 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.0776 -0.0060 -0.0319 - -0.0145 0.0609 -0.0367 - 0.0056 -0.0326 -0.0214 - -P 6 Isotropic: 0.0390 10^19kg m^-2 s^-2 A^-2 - -P 6 Eigenvalue sigma_xx -0.0362 -P 6 Eigenvector sigma_xx 0.1387 0.3453 0.9282 -P 6 Eigenvalue sigma_yy 0.0707 -P 6 Eigenvector sigma_yy 0.4834 0.7944 -0.3678 -P 6 Eigenvalue sigma_zz 0.0826 -P 6 Eigenvector sigma_zz -0.8644 0.4997 -0.0567 - -P 6 Anisotropy: 0.0654 - - J-coupling Diamagnetic - - -0.0575 0.0007 0.0117 - 0.0021 -0.0469 0.0055 - 0.0050 0.0128 0.0096 - -P 6 Isotropic: -0.0316 10^19kg m^-2 s^-2 A^-2 - -P 6 Eigenvalue sigma_xx 0.0121 -P 6 Eigenvector sigma_xx 0.1212 0.1554 0.9804 -P 6 Eigenvalue sigma_yy -0.0483 -P 6 Eigenvector sigma_yy 0.0077 0.9875 -0.1575 -P 6 Eigenvalue sigma_zz -0.0585 -P 6 Eigenvector sigma_zz -0.9926 0.0267 0.1185 - -P 6 Anisotropy: -0.0404 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 6 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 6 Eigenvalue sigma_xx ************ -P 6 Eigenvector sigma_xx 0.5979 -0.7413 -0.3049 -P 6 Eigenvalue sigma_yy ************ -P 6 Eigenvector sigma_yy 0.6339 0.6701 -0.3860 -P 6 Eigenvalue sigma_zz ************ -P 6 Eigenvector sigma_zz 0.4905 0.0375 0.8706 - -P 6 Anisotropy: ************ - -============ -Atom: P 7 -============ -P 7 Coordinates 9.015 -5.727 -0.001 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 7 Eigenvalue sigma_xx ************ -P 7 Eigenvector sigma_xx 0.8428 0.5326 0.0770 -P 7 Eigenvalue sigma_yy ************ -P 7 Eigenvector sigma_yy -0.5173 0.7624 0.3888 -P 7 Eigenvalue sigma_zz ************ -P 7 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -P 7 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 7 Eigenvalue sigma_xx ************ -P 7 Eigenvector sigma_xx 0.5473 0.7977 0.2532 -P 7 Eigenvalue sigma_yy ************ -P 7 Eigenvector sigma_yy 0.1845 -0.4101 0.8932 -P 7 Eigenvalue sigma_zz ************ -P 7 Eigenvector sigma_zz -0.8163 0.4421 0.3717 - -P 7 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0006 -0.0018 -0.0132 - -0.0290 0.0502 0.0000 - -0.0268 -0.0003 0.1213 - -P 7 Isotropic: 0.0570 10^19kg m^-2 s^-2 A^-2 - -P 7 Eigenvalue sigma_xx -0.0078 -P 7 Eigenvector sigma_xx 0.9556 0.2545 0.1484 -P 7 Eigenvalue sigma_yy 0.0541 -P 7 Eigenvector sigma_yy 0.2463 -0.9666 0.0713 -P 7 Eigenvalue sigma_zz 0.1246 -P 7 Eigenvector sigma_zz -0.1616 0.0316 0.9864 - -P 7 Anisotropy: 0.1014 - - J-coupling Diamagnetic - - 0.0034 0.0040 0.0040 - 0.0053 -0.0349 0.0002 - 0.0124 0.0009 -0.0828 - -P 7 Isotropic: -0.0381 10^19kg m^-2 s^-2 A^-2 - -P 7 Eigenvalue sigma_xx 0.0047 -P 7 Eigenvector sigma_xx 0.9886 0.1177 0.0936 -P 7 Eigenvalue sigma_yy -0.0354 -P 7 Eigenvector sigma_yy 0.1175 -0.9930 0.0082 -P 7 Eigenvalue sigma_zz -0.0836 -P 7 Eigenvector sigma_zz -0.0939 -0.0029 0.9956 - -P 7 Anisotropy: -0.0683 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 7 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 7 Eigenvalue sigma_xx ************ -P 7 Eigenvector sigma_xx 0.7741 0.6217 0.1191 -P 7 Eigenvalue sigma_yy ************ -P 7 Eigenvector sigma_yy -0.1523 0.3656 -0.9182 -P 7 Eigenvalue sigma_zz ************ -P 7 Eigenvector sigma_zz -0.6145 0.6927 0.3777 - -P 7 Anisotropy: ************ - -============ -Atom: P 8 -============ -P 8 Coordinates 6.523 -3.214 2.121 A - - J-coupling Fermi Contact - - ************************************ - ************************************ - ************************************ - -P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 8 Eigenvalue sigma_xx ************ -P 8 Eigenvector sigma_xx 0.8430 0.5324 0.0769 -P 8 Eigenvalue sigma_yy ************ -P 8 Eigenvector sigma_yy -0.5171 0.7625 0.3888 -P 8 Eigenvalue sigma_zz ************ -P 8 Eigenvector sigma_zz 0.1484 -0.3676 0.9181 - -P 8 Anisotropy: ************ - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 8 Eigenvalue sigma_xx ************ -P 8 Eigenvector sigma_xx -0.9828 -0.1298 0.1315 -P 8 Eigenvalue sigma_yy ************ -P 8 Eigenvector sigma_yy -0.0758 0.9324 0.3533 -P 8 Eigenvalue sigma_zz ************ -P 8 Eigenvector sigma_zz 0.1685 -0.3372 0.9262 - -P 8 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0450 -0.0017 0.0046 - 0.0063 0.1377 0.0066 - -0.0698 -0.0004 0.1844 - -P 8 Isotropic: 0.0923 10^19kg m^-2 s^-2 A^-2 - -P 8 Eigenvalue sigma_xx -0.0496 -P 8 Eigenvector sigma_xx -0.9903 0.0146 -0.1382 -P 8 Eigenvalue sigma_yy 0.1375 -P 8 Eigenvector sigma_yy 0.0219 0.9984 -0.0515 -P 8 Eigenvalue sigma_zz 0.1891 -P 8 Eigenvector sigma_zz -0.1372 0.0540 0.9891 - -P 8 Anisotropy: 0.1451 - - J-coupling Diamagnetic - - 0.0260 -0.0031 0.0015 - -0.0019 -0.0600 -0.0009 - 0.0173 -0.0005 -0.0748 - -P 8 Isotropic: -0.0363 10^19kg m^-2 s^-2 A^-2 - -P 8 Eigenvalue sigma_xx 0.0269 -P 8 Eigenvector sigma_xx 0.9953 -0.0294 0.0923 -P 8 Eigenvalue sigma_yy -0.0601 -P 8 Eigenvector sigma_yy 0.0318 0.9992 -0.0244 -P 8 Eigenvalue sigma_zz -0.0757 -P 8 Eigenvector sigma_zz 0.0916 -0.0272 -0.9954 - -P 8 Anisotropy: -0.0591 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -P 8 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -P 8 Eigenvalue sigma_xx ************ -P 8 Eigenvector sigma_xx 0.9862 0.0549 -0.1560 -P 8 Eigenvalue sigma_yy ************ -P 8 Eigenvector sigma_yy 0.0041 0.9348 0.3551 -P 8 Eigenvalue sigma_zz ************ -P 8 Eigenvector sigma_zz 0.1654 -0.3508 0.9217 - -P 8 Anisotropy: ************ - -========================== - Perturbing Atom: Cu 1 -========================== -Cu 1 Coordinates -1.919 -0.855 0.761 A - - J-coupling Fermi Contact - - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - -Cu 1 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 - -Cu 1 Eigenvalue sigma_xx 0.0000 -Cu 1 Eigenvector sigma_xx 0.0000 1.0000 0.0000 -Cu 1 Eigenvalue sigma_yy 0.0000 -Cu 1 Eigenvector sigma_yy 0.0000 0.0000 1.0000 -Cu 1 Eigenvalue sigma_zz 0.0000 -Cu 1 Eigenvector sigma_zz 1.0000 0.0000 0.0000 - -Cu 1 Anisotropy: 0.0000 - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -Cu 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 1 Eigenvalue sigma_xx ************ -Cu 1 Eigenvector sigma_xx -0.8367 -0.5421 -0.0776 -Cu 1 Eigenvalue sigma_yy ************ -Cu 1 Eigenvector sigma_yy 0.5256 -0.7552 -0.3916 -Cu 1 Eigenvalue sigma_zz ************ -Cu 1 Eigenvector sigma_zz -0.1537 0.3685 -0.9168 - -Cu 1 Anisotropy: ************ - - J-coupling Paramagnetic - - -2701.0062 67.0789 -62.7738 - 68.8559 -2803.9935 -104.3939 - -62.7974 -102.3370 -2914.7876 - -Cu 1 Isotropic: -2806.5958 10^19kg m^-2 s^-2 A^-2 - -Cu 1 Eigenvalue sigma_xx -2628.0614 -Cu 1 Eigenvector sigma_xx 0.7824 0.5112 -0.3556 -Cu 1 Eigenvalue sigma_yy -2813.5779 -Cu 1 Eigenvector sigma_yy 0.6178 -0.7087 0.3405 -Cu 1 Eigenvalue sigma_zz -2978.1480 -Cu 1 Eigenvector sigma_zz 0.0780 0.4862 0.8704 - -Cu 1 Anisotropy: -257.3283 - - J-coupling Diamagnetic - - 80.2764 0.2797 -0.1518 - 0.2755 79.9818 -0.2395 - -0.0521 -0.2249 79.8684 - -Cu 1 Isotropic: 80.0422 10^19kg m^-2 s^-2 A^-2 - -Cu 1 Eigenvalue sigma_xx 79.6675 -Cu 1 Eigenvector sigma_xx 0.1977 -0.6895 -0.6968 -Cu 1 Eigenvalue sigma_yy 79.9459 -Cu 1 Eigenvector sigma_yy 0.5993 -0.4774 0.6425 -Cu 1 Eigenvalue sigma_zz 80.5132 -Cu 1 Eigenvector sigma_zz -0.7757 -0.5446 0.3188 - -Cu 1 Anisotropy: 0.7065 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -Cu 1 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 1 Eigenvalue sigma_xx ************ -Cu 1 Eigenvector sigma_xx -0.8367 -0.5421 -0.0776 -Cu 1 Eigenvalue sigma_yy ************ -Cu 1 Eigenvector sigma_yy 0.5256 -0.7552 -0.3916 -Cu 1 Eigenvalue sigma_zz ************ -Cu 1 Eigenvector sigma_zz -0.1537 0.3685 -0.9168 - -Cu 1 Anisotropy: ************ - -============ -Atom: Cu 2 -============ -Cu 2 Coordinates -10.499 4.779 9.485 A - - J-coupling Fermi Contact - - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - -Cu 2 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 - -Cu 2 Eigenvalue sigma_xx 0.0000 -Cu 2 Eigenvector sigma_xx 0.0000 1.0000 0.0000 -Cu 2 Eigenvalue sigma_yy 0.0000 -Cu 2 Eigenvector sigma_yy 0.0000 0.0000 1.0000 -Cu 2 Eigenvalue sigma_zz 0.0000 -Cu 2 Eigenvector sigma_zz 1.0000 0.0000 0.0000 - -Cu 2 Anisotropy: 0.0000 - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -Cu 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 2 Eigenvalue sigma_xx ************ -Cu 2 Eigenvector sigma_xx 0.6624 -0.0549 -0.7471 -Cu 2 Eigenvalue sigma_yy ************ -Cu 2 Eigenvector sigma_yy -0.0315 -0.9985 0.0454 -Cu 2 Eigenvalue sigma_zz ************ -Cu 2 Eigenvector sigma_zz 0.7485 0.0066 0.6631 - -Cu 2 Anisotropy: ************ - - J-coupling Paramagnetic - - 0.7376 0.0306 -0.0040 - 0.0219 -0.0419 -0.0702 - 0.0769 -0.0882 0.7171 - -Cu 2 Isotropic: 0.4709 10^19kg m^-2 s^-2 A^-2 - -Cu 2 Eigenvalue sigma_xx -0.0512 -Cu 2 Eigenvector sigma_xx -0.0379 0.9938 0.1042 -Cu 2 Eigenvalue sigma_yy 0.6978 -Cu 2 Eigenvector sigma_yy -0.6333 -0.1046 0.7668 -Cu 2 Eigenvalue sigma_zz 0.7663 -Cu 2 Eigenvector sigma_zz 0.7730 -0.0370 0.6333 - -Cu 2 Anisotropy: 0.4430 - - J-coupling Diamagnetic - - -0.1019 0.0009 -0.0102 - -0.0017 -0.0372 0.0045 - -0.0197 0.0024 -0.0414 - -Cu 2 Isotropic: -0.0602 10^19kg m^-2 s^-2 A^-2 - -Cu 2 Eigenvalue sigma_xx -0.0341 -Cu 2 Eigenvector sigma_xx 0.1483 -0.7417 -0.6541 -Cu 2 Eigenvalue sigma_yy -0.0411 -Cu 2 Eigenvector sigma_yy -0.1727 -0.6707 0.7214 -Cu 2 Eigenvalue sigma_zz -0.1054 -Cu 2 Eigenvector sigma_zz -0.9738 0.0060 -0.2275 - -Cu 2 Anisotropy: -0.0678 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -Cu 2 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 2 Eigenvalue sigma_xx ************ -Cu 2 Eigenvector sigma_xx 0.6624 -0.0549 -0.7471 -Cu 2 Eigenvalue sigma_yy ************ -Cu 2 Eigenvector sigma_yy -0.0315 -0.9985 0.0454 -Cu 2 Eigenvalue sigma_zz ************ -Cu 2 Eigenvector sigma_zz 0.7485 0.0066 0.6631 - -Cu 2 Anisotropy: ************ - -============ -Atom: Cu 3 -============ -Cu 3 Coordinates -1.484 0.761 9.485 A - - J-coupling Fermi Contact - - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - -Cu 3 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 - -Cu 3 Eigenvalue sigma_xx 0.0000 -Cu 3 Eigenvector sigma_xx 0.0000 1.0000 0.0000 -Cu 3 Eigenvalue sigma_yy 0.0000 -Cu 3 Eigenvector sigma_yy 0.0000 0.0000 1.0000 -Cu 3 Eigenvalue sigma_zz 0.0000 -Cu 3 Eigenvector sigma_zz 1.0000 0.0000 0.0000 - -Cu 3 Anisotropy: 0.0000 - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -Cu 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 3 Eigenvalue sigma_xx ************ -Cu 3 Eigenvector sigma_xx -0.8366 -0.5423 -0.0776 -Cu 3 Eigenvalue sigma_yy ************ -Cu 3 Eigenvector sigma_yy 0.5257 -0.7550 -0.3918 -Cu 3 Eigenvalue sigma_zz ************ -Cu 3 Eigenvector sigma_zz -0.1539 0.3686 -0.9168 - -Cu 3 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.1003 -0.0346 -0.0154 - -0.0436 -0.2102 0.0308 - -0.0111 -0.0137 0.3187 - -Cu 3 Isotropic: 0.0027 10^19kg m^-2 s^-2 A^-2 - -Cu 3 Eigenvalue sigma_xx -0.0883 -Cu 3 Eigenvector sigma_xx -0.9523 0.3028 -0.0373 -Cu 3 Eigenvalue sigma_yy -0.2227 -Cu 3 Eigenvector sigma_yy 0.3033 0.9529 -0.0076 -Cu 3 Eigenvalue sigma_zz 0.3193 -Cu 3 Eigenvector sigma_zz -0.0332 0.0186 0.9993 - -Cu 3 Anisotropy: 0.4748 - - J-coupling Diamagnetic - - -0.0440 -0.0010 0.0064 - 0.0009 -0.0598 -0.0018 - 0.0008 0.0029 0.0033 - -Cu 3 Isotropic: -0.0335 10^19kg m^-2 s^-2 A^-2 - -Cu 3 Eigenvalue sigma_xx 0.0036 -Cu 3 Eigenvector sigma_xx 0.0760 0.0090 0.9971 -Cu 3 Eigenvalue sigma_yy -0.0443 -Cu 3 Eigenvector sigma_yy 0.9971 -0.0067 -0.0759 -Cu 3 Eigenvalue sigma_zz -0.0598 -Cu 3 Eigenvector sigma_zz 0.0060 0.9999 -0.0095 - -Cu 3 Anisotropy: -0.0394 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -Cu 3 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 3 Eigenvalue sigma_xx ************ -Cu 3 Eigenvector sigma_xx -0.8366 -0.5423 -0.0776 -Cu 3 Eigenvalue sigma_yy ************ -Cu 3 Eigenvector sigma_yy 0.5257 -0.7550 -0.3918 -Cu 3 Eigenvalue sigma_zz ************ -Cu 3 Eigenvector sigma_zz -0.1539 0.3686 -0.9168 - -Cu 3 Anisotropy: ************ - -============ -Atom: Cu 4 -============ -Cu 4 Coordinates 7.096 -4.873 0.761 A - - J-coupling Fermi Contact - - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - -Cu 4 Isotropic: 0.0000 10^19kg m^-2 s^-2 A^-2 - -Cu 4 Eigenvalue sigma_xx 0.0000 -Cu 4 Eigenvector sigma_xx 0.0000 1.0000 0.0000 -Cu 4 Eigenvalue sigma_yy 0.0000 -Cu 4 Eigenvector sigma_yy 0.0000 0.0000 1.0000 -Cu 4 Eigenvalue sigma_zz 0.0000 -Cu 4 Eigenvector sigma_zz 1.0000 0.0000 0.0000 - -Cu 4 Anisotropy: 0.0000 - - J-coupling Spin Dipole - - ************************************ - ************************************ - ************************************ - -Cu 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 4 Eigenvalue sigma_xx ************ -Cu 4 Eigenvector sigma_xx 0.6618 -0.0550 -0.7476 -Cu 4 Eigenvalue sigma_yy ************ -Cu 4 Eigenvector sigma_yy -0.0316 -0.9985 0.0454 -Cu 4 Eigenvalue sigma_zz ************ -Cu 4 Eigenvector sigma_zz 0.7490 0.0064 0.6626 - -Cu 4 Anisotropy: ************ - - J-coupling Paramagnetic - - -0.0603 0.0289 -0.0217 - 0.0557 1.0150 -0.0859 - -0.4900 -0.0774 1.0752 - -Cu 4 Isotropic: 0.6766 10^19kg m^-2 s^-2 A^-2 - -Cu 4 Eigenvalue sigma_xx -0.1158 -Cu 4 Eigenvector sigma_xx 0.9778 -0.0215 0.2086 -Cu 4 Eigenvalue sigma_yy 0.9672 -Cu 4 Eigenvector sigma_yy 0.0813 -0.8781 -0.4716 -Cu 4 Eigenvalue sigma_zz 1.1784 -Cu 4 Eigenvector sigma_zz -0.1933 -0.4780 0.8568 - -Cu 4 Anisotropy: 0.7527 - - J-coupling Diamagnetic - - 0.0162 0.0001 -0.0013 - 0.0024 -0.0958 -0.0008 - 0.0419 -0.0004 -0.1273 - -Cu 4 Isotropic: -0.0690 10^19kg m^-2 s^-2 A^-2 - -Cu 4 Eigenvalue sigma_xx 0.0191 -Cu 4 Eigenvector sigma_xx 0.9905 0.0103 0.1372 -Cu 4 Eigenvalue sigma_yy -0.0958 -Cu 4 Eigenvector sigma_yy -0.0072 0.9997 -0.0234 -Cu 4 Eigenvalue sigma_zz -0.1301 -Cu 4 Eigenvector sigma_zz 0.1374 -0.0222 -0.9903 - -Cu 4 Anisotropy: -0.0917 - - J-coupling Total - - ************************************ - ************************************ - ************************************ - -Cu 4 Isotropic: ************ 10^19kg m^-2 s^-2 A^-2 - -Cu 4 Eigenvalue sigma_xx ************ -Cu 4 Eigenvector sigma_xx 0.6618 -0.0550 -0.7476 -Cu 4 Eigenvalue sigma_yy ************ -Cu 4 Eigenvector sigma_yy -0.0316 -0.9985 0.0454 -Cu 4 Eigenvalue sigma_zz ************ -Cu 4 Eigenvector sigma_zz 0.7490 0.0064 0.6626 - -Cu 4 Anisotropy: ************ - - diff --git a/jsmol/data/Sr2Nb2O7_working.gif b/jsmol/data/Sr2Nb2O7_working.gif deleted file mode 100644 index 2ae5170..0000000 Binary files a/jsmol/data/Sr2Nb2O7_working.gif and /dev/null differ diff --git a/jsmol/data/Sr2Nb2O7_working.png b/jsmol/data/Sr2Nb2O7_working.png deleted file mode 100644 index 5f97f98..0000000 Binary files a/jsmol/data/Sr2Nb2O7_working.png and /dev/null differ diff --git a/jsmol/data/Sr2Nb2O7_working2.gif b/jsmol/data/Sr2Nb2O7_working2.gif deleted file mode 100644 index 9ea1d93..0000000 Binary files a/jsmol/data/Sr2Nb2O7_working2.gif and /dev/null differ diff --git a/jsmol/data/Sr2Nb2O7_working2.png b/jsmol/data/Sr2Nb2O7_working2.png deleted file mode 100644 index 3a2e450..0000000 Binary files a/jsmol/data/Sr2Nb2O7_working2.png and /dev/null differ diff --git a/jsmol/data/Ti2O3.cif b/jsmol/data/Ti2O3.cif deleted file mode 100644 index 4cfec98..0000000 --- a/jsmol/data/Ti2O3.cif +++ /dev/null @@ -1,70 +0,0 @@ -data_global -_chemical_name 'Ti2O3' -loop_ -_publ_author_name -'Newnham R E' -'de Haan Y M' -_journal_name_full "Zeitschrift fur Kristallographie" -_journal_volume 117 -_journal_year 1962 -_journal_page_first 235 -_journal_page_last 237 -_publ_section_title -; - Refinement of the alpha Al2O3, Ti2O3, V2O3 and Cr2O3 structures - Locality: synthetic -; -_chemical_formula_sum 'Ti2 O3' -_cell_length_a 5.149 -_cell_length_b 5.149 -_cell_length_c 13.642 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 313.224 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - '2/3+x,1/3+y,1/3+z' - '1/3+x,2/3+y,2/3+z' - 'x,x-y,1/2+z' - '2/3+x,1/3+x-y,5/6+z' - '1/3+x,2/3+x-y,1/6+z' - 'y,x,1/2-z' - '2/3+y,1/3+x,5/6-z' - '1/3+y,2/3+x,1/6-z' - '-x+y,y,1/2+z' - '2/3-x+y,1/3+y,5/6+z' - '1/3-x+y,2/3+y,1/6+z' - '-x,-x+y,1/2-z' - '2/3-x,1/3-x+y,5/6-z' - '1/3-x,2/3-x+y,1/6-z' - '-y,-x,1/2+z' - '2/3-y,1/3-x,5/6+z' - '1/3-y,2/3-x,1/6+z' - 'x-y,-y,1/2-z' - '2/3+x-y,1/3-y,5/6-z' - '1/3+x-y,2/3-y,1/6-z' - 'y,-x+y,-z' - '2/3+y,1/3-x+y,1/3-z' - '1/3+y,2/3-x+y,2/3-z' - '-x+y,-x,z' - '2/3-x+y,1/3-x,1/3+z' - '1/3-x+y,2/3-x,2/3+z' - '-x,-y,-z' - '2/3-x,1/3-y,1/3-z' - '1/3-x,2/3-y,2/3-z' - '-y,x-y,z' - '2/3-y,1/3+x-y,1/3+z' - '1/3-y,2/3+x-y,2/3+z' - 'x-y,x,-z' - '2/3+x-y,1/3+x,1/3-z' - '1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ti 0.00000 0.00000 0.34500 -O 0.31700 0.00000 0.25000 diff --git a/jsmol/data/aceticacid.spartan b/jsmol/data/aceticacid.spartan deleted file mode 100644 index 8507455..0000000 Binary files a/jsmol/data/aceticacid.spartan and /dev/null differ diff --git a/jsmol/data/acetophenone.jdx b/jsmol/data/acetophenone.jdx deleted file mode 100644 index 0b66123..0000000 --- a/jsmol/data/acetophenone.jdx +++ /dev/null @@ -1,3898 +0,0 @@ -##TITLE= Compound file, contains several data records -##JCAMP-DX= 5.0 -##DATA TYPE= LINK -##BLOCKS=4 -##ORIGIN= Department of Chemistry, UWI, JAMAICA -##OWNER= public domain -##TITLE= acetophenone -##JCAMP-DX= 4.24 $$ ISAS JCAMP-DX check program V1.1/a -##DATA TYPE= INFRARED SPECTRUM -##BLOCK_ID=1 -##ORIGIN= Dept of Chemistry, UWI, JAMAICA -##OWNER= Public domain -##DATE=99/10/22 -##TIME=13:54:00 -##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR -##CAS REGISTRY NO=98-86-2 -##MOLFORM=C 8 H 8 O -##$MODELS= - - -acetophenone - DSViewer 3D 0 - - 17 17 0 0 0 0 0 0 0 0999 V2000 - -1.6931 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 1 - -0.2141 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 2 - 2.5839 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 3 - 0.4615 1.2373 -0.0005 C 0 0 0 0 0 0 0 0 0 4 - 0.5257 -1.1809 0.0001 C 0 0 0 0 0 0 0 0 0 5 - 1.9188 -1.1393 0.0005 C 0 0 0 0 0 0 0 0 0 6 - 1.8539 1.2756 -0.0001 C 0 0 0 0 0 0 0 0 0 7 - -0.1262 2.1703 -0.0009 H 0 0 0 0 0 0 0 0 0 8 - 0.0144 -2.1556 0.0002 H 0 0 0 0 0 0 0 0 0 9 - 2.4947 -2.0764 0.0009 H 0 0 0 0 0 0 0 0 0 10 - 2.3756 2.2439 -0.0001 H 0 0 0 0 0 0 0 0 0 11 - 3.6838 0.1161 0.0003 H 0 0 0 0 0 0 0 0 0 12 - -2.3403 1.0639 0.0008 O 0 0 0 0 0 0 0 0 0 13 - -2.3832 -1.3197 -0.0010 C 0 0 0 0 0 0 0 0 0 14 - -2.0973 -1.8988 0.9105 H 0 0 0 0 0 0 0 0 0 15 - -2.0899 -1.9018 -0.9082 H 0 0 0 0 0 0 0 0 0 16 - -3.4920 -1.1799 -0.0059 H 0 0 0 0 0 0 0 0 0 17 - 1 2 1 0 0 0 - 2 5 4 0 0 0 - 2 4 4 0 0 0 - 3 12 1 0 0 0 - 4 7 4 0 0 0 - 5 6 4 0 0 0 - 6 10 1 0 0 0 - 6 3 4 0 0 0 - 7 3 4 0 0 0 - 7 11 1 0 0 0 - 8 4 1 0 0 0 - 9 5 1 0 0 0 - 13 1 2 0 0 0 - 14 16 1 0 0 0 - 14 1 1 0 0 0 - 14 15 1 0 0 0 - 17 14 1 0 0 0 -M END - - -17 -1 Energy: -1454.38826 Freq: 3199.35852 -C -1.693100 0.007800 0.000000 -0.000980 0.000120 0.000000 -C -0.214100 0.007800 0.000000 0.003900 0.000240 0.000000 -C 2.583900 0.087200 0.000000 -0.072220 -0.001840 -0.000020 -C 0.461500 1.237300 -0.000500 0.010380 -0.018700 0.000000 -C 0.525700 -1.180900 0.000100 0.015340 0.031820 0.000000 -C 1.918800 -1.139300 0.000500 -0.040360 0.066100 -0.000040 -C 1.853900 1.275600 -0.000100 -0.033500 -0.061960 0.000000 -H -0.126200 2.170300 -0.000900 -0.119140 0.189180 -0.000080 -H 0.014400 -2.155600 0.000200 -0.186580 -0.348620 0.000020 -H 2.494700 -2.076400 0.000900 0.475780 -0.775720 0.000360 -H 2.375600 2.243900 -0.000100 0.390940 0.727660 -0.000040 -H 3.683800 0.116100 0.000300 0.835240 0.022160 0.000140 -O -2.340300 1.063900 0.000800 0.000140 -0.000180 0.000000 -C -2.383200 -1.319700 -0.001000 0.000140 -0.000080 0.000000 -H -2.097300 -1.898800 0.910500 -0.000140 0.000420 -0.001300 -H -2.089900 -1.901800 -0.908200 -0.000140 0.000420 0.001320 -H -3.492000 -1.179900 -0.005900 -0.000160 0.000180 0.000000 -17 -2 Energy: -1454.38826 Freq: 3191.02824 -C -1.693100 0.007800 0.000000 -0.000020 -0.000100 0.000000 -C -0.214100 0.007800 0.000000 0.000500 -0.001160 0.000000 -C 2.583900 0.087200 0.000000 0.010280 0.004120 0.000000 -C 0.461500 1.237300 -0.000500 -0.008280 0.016180 0.000000 -C 0.525700 -1.180900 0.000100 0.015080 0.033000 0.000000 -C 1.918800 -1.139300 0.000500 -0.044940 0.072480 -0.000040 -C 1.853900 1.275600 -0.000100 0.046640 0.083920 0.000000 -H -0.126200 2.170300 -0.000900 0.107140 -0.168280 0.000080 -H 0.014400 -2.155600 0.000200 -0.201220 -0.375680 0.000020 -H 2.494700 -2.076400 0.000900 0.555100 -0.900540 0.000420 -H 2.375600 2.243900 -0.000100 -0.563340 -1.044280 0.000060 -H 3.683800 0.116100 0.000300 -0.127360 0.001920 -0.000020 -O -2.340300 1.063900 0.000800 -0.000040 0.000140 0.000000 -C -2.383200 -1.319700 -0.001000 -0.000040 -0.000380 0.000000 -H -2.097300 -1.898800 0.910500 -0.001160 0.002900 -0.005420 -H -2.089900 -1.901800 -0.908200 -0.001200 0.002940 0.005440 -H -3.492000 -1.179900 -0.005900 0.003980 -0.000640 0.000020 -17 -3 Energy: -1454.38826 Freq: 3184.0956 -C -1.693100 0.007800 0.000000 0.000240 0.000100 0.000000 -C -0.214100 0.007800 0.000000 -0.002420 -0.001100 0.000000 -C 2.583900 0.087200 0.000000 -0.105340 -0.001760 -0.000020 -C 0.461500 1.237300 -0.000500 -0.004880 0.013880 0.000000 -C 0.525700 -1.180900 0.000100 -0.019660 -0.042320 0.000000 -C 1.918800 -1.139300 0.000500 0.010800 -0.025820 0.000020 -C 1.853900 1.275600 -0.000100 0.020840 0.045300 0.000000 -H -0.126200 2.170300 -0.000900 0.091420 -0.144720 0.000060 -H 0.014400 -2.155600 0.000200 0.271100 0.511240 -0.000040 -H 2.494700 -2.076400 0.000900 -0.186780 0.294680 -0.000140 -H 2.375600 2.243900 -0.000100 -0.303940 -0.555860 0.000020 -H 3.683800 0.116100 0.000300 1.325560 0.035500 0.000200 -O -2.340300 1.063900 0.000800 0.000040 -0.000040 0.000000 -C -2.383200 -1.319700 -0.001000 0.000160 0.000820 0.000000 -H -2.097300 -1.898800 0.910500 0.002720 -0.005800 0.010420 -H -2.089900 -1.901800 -0.908200 0.002800 -0.005840 -0.010400 -H 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created with ArgusLab version 4.0.1 - 13 13 0 0 0 0 0 0 0 0 0 V2000 - -1.6931 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2141 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5839 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4615 1.2373 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5257 -1.1809 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9188 -1.1393 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8539 1.2756 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3403 1.0639 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1262 2.1703 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0144 -2.1556 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4947 -2.0764 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3756 2.2439 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6838 0.1161 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 8 2 0 0 0 0 - 2 4 4 0 0 0 0 - 2 5 4 0 0 0 0 - 3 6 4 0 0 0 0 - 3 7 4 0 0 0 0 - 3 13 1 0 0 0 0 - 4 7 4 0 0 0 0 - 4 9 1 0 0 0 0 - 5 6 4 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 1 0 0 0 0 -M END -$$$$ -acetophenone m/z 77 - - created with ArgusLab version 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-selection_command ::= - | SELECT selection:selectedAtoms - | APPEND selection:selectedAtoms - | EXCLUDE selection:selectedAtoms - | INVERT selection:selectedAtoms - | DEFINE STRING:name selection:selectedAtoms - | UNDEFINE STRING:name - | EVALUATE selection:selectedAtoms -molecule_command ::= - WRITE arguments:args -molecule_command ::= - MOLECULE LAZY STRING:name STRING:file - | MOLECULE LOAD STRING:name STRING:file - | MOLECULE LOAD STRING:file - | MOLECULE DISPLAY STRING:pattern on_off:action - | MOLECULE STRING:pattern STRING:name on_off:value - | MOLECULE DISPLAY STRING:pattern STRING:action - | MOLECULE REMOVE STRING:pattern - | MOLECULE RELOAD STRING:name STRING:file -remove_command ::= - REMOVE MOLECULE STRING:pattern - | REMOVE OBJECT STRING:pattern -map_command ::= - MAP LOAD STRING:name STRING:file - | MAP LOAD STRING:name STRING:file INTEGER:dataMode - | MAP LOAD STRING:name STRING:file INTEGER:dataMode STRING:level - | MAP LOAD STRING:name STRING:file INTEGER:dataMode number:level - | MAP LOAD STRING:name STRING:file INTEGER:dataMode STRING:level STRING:doSurf - | MAP LOAD STRING:name STRING:file INTEGER:dataMode number:level STRING:doSurf - | MAP REMOVE STRING:name - | MAP REPLACE STRING:name STRING:file - | MAP REPLACE STRING:name STRING:file INTEGER:dataMode - | MAP REPLACE STRING:name STRING:file INTEGER:dataMode STRING:level - | MAP REPLACE STRING:name STRING:file INTEGER:dataMode number:level - | MAP WRITE STRING:name STRING:fileName - | MAP WRITE STRING:name STRING:fileName INTEGER:mode - | MAP STRING:name CONTOUR INTEGER:contour number:value - | MAP STRING:name CONTOUR INTEGER:contour STRING:onoff - | MAP STRING:name CONTOUR INTEGER:contour COLOR STRING:c - | MAP STRING:name CONTOUR INTEGER:contour SOLID on_off:value - | MAP STRING:name CONTOUR INTEGER:contour LINEWIDTH number:w - | MAP STRING:name CONTOUR INTEGER:contour TRANSPARENCY INTEGER:t - | MAP STRING:name CLIP selection:selectedAtoms - | MAP STRING:name CONTOUR INTEGER:contour on_off:onoff - | MAP EXCLUDE STRING:parentMap STRING:newMap STRING:subMaps - | MAP SEGMENT STRING:mapName STRING:segFile number:level - | MAP DEFINE MOLECULE STRING:molName STRING:directory - | MAP DEFINE STRING:mapName - | MAP DEFINE STRING:mapName number:tolerance - | MAP DEFINE ALL MOLECULE STRING:mapName STRING:molName STRING:directory - | MAP STRING:mapName MOLECULE STRING:modelName STRING:level - | MAP STRING:mapName MOLECULE STRING:modelName number:level - | MAP STRING:mapName MOLECULE STRING:modelName ALL INTEGER:intervals - | MAP STRING:mapName GRAPH INTEGER:intervals STRING:findMax - | MAP STRING:mapName GRAPH INTEGER:intervals - | MAP STRING:mapName STRING:level GRAPH - | MAP STRING:mapName number:level GRAPH - | MAP STRING:mapName VOLUME INTEGER:intervals STRING:doNeighbour - | MAP STRING:mapName VOLUME STRING:level - | MAP STRING:mapName VOLUME number:level - | MAP STRING:mapName VOLUME VOLUME - | MAP STRING:mapName STRING:vol VOLUME - | MAP STRING:mapName number:vol VOLUME - | MAP STRING:mapName PRINT - | MAP STRING:mapName MATRIX - number:x00 number:x01 number:x02 number:x03 - number:x10 number:x11 number:x12 number:x13 - number:x20 number:x21 number:x22 number:x23 - | MAP STRING:name arguments:args -mask_command ::= - MASK LOAD STRING:mapName STRING:file - | MASK WRITE STRING:mapName STRING:maskName STRING:file - | MASK WRITE ALL STRING:mapName - | MASK WRITE ALL STRING:mapName STRING:directory - | MASK DEFINE ALL STRING:mapName STRING:molName - | MASK DEFINE SELECT STRING:mapName STRING:label STRING:color number:tolerance - | MASK DEFINE STRING:mapName STRING:label STRING:color number:threshold - | MASK DEFINE STRING:mapName STRING:label STRING:color STRING:threshold - | MASK INCREASE STRING:mapName STRING:maskName - | MASK INCREASE STRING:mapName STRING:maskName INTEGER:times - | MASK DECREASE STRING:mapName STRING:maskName - | MASK REMOVE ALL STRING:mapName - | MASK REMOVE STRING:mapName STRING:maskName - | MASK COLOR STRING:mapName STRING:maskName STRING:color - | MASK NAME STRING:mapName STRING:maskName STRING:newName - | MASK RADIUS STRING:mapName STRING:maskName number:tolerance - | MASK AND STRING:mapName STRING:mask1 STRING:mask2 STRING:mask3 - | MASK OR STRING:mapName STRING:mask1 STRING:mask2 STRING:mask3 - | MASK XOR STRING:mapName STRING:mask1 STRING:mask2 STRING:mask3 - | MASK EXCLUDE STRING:mapName STRING:mask1 STRING:mask2 STRING:mask3 -display_command ::= - DISPLAY selection:selectedAtoms - | DISPLAY render_style:mode selection:selectedAtoms - | DISPLAY render_style:mode on_off:onoff selection:selectedAtoms - | DISPLAY WIDE selection:selectedAtoms - | CLIP number:c - | CLIP number:c number:d - | CLIP INCREASE number:c - | CLIP DECREASE number:c - | DOTSURFACE STRING:name INTEGER:n selection:selectedAtoms - | VDW number:r selection:selectedAtoms - | BALL_RADIUS number:r selection:selectedAtoms - | STICK_RADIUS number:r selection:selectedAtoms - | CYLINDER_RADIUS number:r selection:selectedAtoms - | BOND_WIDTH INTEGER:iw selection:selectedAtoms - | STICK_COLOR STRING:colour selection:selectedAtoms - | CHARGE number:r selection:selectedAtoms - | ATTRIBUTE:att STRING:transformSelectionType selection:selectedAtoms - | ATTRIBUTE:att number:ux number:uy number:uz number:px number:py number:pz number:theta selection:selectedAtoms - | ATTRIBUTE:att number:a11 number:a12 number:a13 number:a21 number:a22 number:a23 number:a31 number:a32 number:a33 selection:selectedAtoms - | ATTRIBUTE:att number:rx number:ry number:rz selection:selectedAtoms - | ATTRIBUTE:att number:r selection:selectedAtoms - | SURFACE arguments:args STRING:name STRING:colour selection:selectedAtoms -surface_command ::= - ANASURFACE arguments:args STRING:name STRING:colour selection:selectedAtoms -color_command ::= - | COLOR_BY_RAINBOW selection:selectedAtoms - | COLOR STRING:c selection:selectedAtoms - | TRANSPARENCY INTEGER:n selection:selectedAtoms -label_command ::= - LABEL CLEAR selection:selectedAtoms - | LABEL STRING:format selection:selectedAtoms -center_command ::= - CENTER selection:selectedAtoms - | RADIUS number:x - | CENTER number:x number:y number:z - | CENTER MAP STRING:map_name - | RADIUS MAP STRING:map_name number:zoom - | RADIUS MAP STRING:map_name number:zoom STRING:level STRING:axis - | RADIUS MAP STRING:map_name number:zoom number:level STRING:axis -distance_command ::= - DISTANCE selection:first TO selection:second - | DISTANCE arguments:args - | DISTANCE STRING:state -pdbe_command ::= - PDBE arguments:args selection:selectedAtoms - | PDBE arguments:args -view_command ::= - VIEW arguments:args -miscellaneous_command ::= - SET STRING:name on_off:value - | EDIT STRING:name STRING:value selection:selectedAtoms - | DELETE selection:selectedAtoms - | SET STRING:name STRING:value - | SET STRING:name INTEGER:value - | FETCH STRING:urlName - number:x00 number:x01 number:x02 number:x03 - number:x10 number:x11 number:x12 number:x13 - number:x20 number:x21 number:x22 number:x23 - number:x30 number:x31 number:x32 number:x33 - | BACKGROUND TRANSPARENCY INTEGER:t - | BACKGROUND STRING:colorName - | PRINT STRING:output - | RUN STRING:script - | SLIDE arguments:args - | STRING:s arguments:args - | UPDATE arguments:args number_list:nl - | WRITE VIEW CURRENT STRING:fileName - | WRITE VIEW ALL STRING:fileName -animation_command ::= - ANIMATE arguments:args -modelling_command ::= - MODELLING arguments:args - | FORCEFIELD arguments:args -light_command ::= LIGHT INTEGER:n arguments:args -hbond_command ::= HBOND arguments:args -active_site_command ::= ACTIVE_SITE arguments:args -skeleton_command ::= SKELETON arguments:args -schematic_command ::= - SECSTRUC arguments:args selection:selectedAtoms - | SCHEMATIC arguments:args selection:selectedAtoms -load_command ::= - LOAD MOLECULE STRING:name STRING:file - | LOAD MOLECULE STRING:file -object_command ::= - OBJECT REMOVE STRING:pattern - | OBJECT LOAD STRING:name STRING:filename - | OBJECT DISPLAY STRING:pattern on_off:state - | OBJECT STRING:pattern DISPLAY on_off:state - | OBJECT STRING:name BACKFACE on_off:state - | OBJECT STRING:name TEXTURE STRING:texture - | OBJECT STRING:name TEXTURE STRING:range number:value number:value2 - | OBJECT STRING:name TEXTURE STRING:attribute number:value - | OBJECT STRING:name TEXTURE DISTANCE - STRING:uvspec selection:selectedAtoms - | OBJECT STRING:name TEXTURE CURVATURE - STRING:uvspec number:dmax selection:selectedAtoms - | OBJECT STRING:name TEXTURE ELECTROSTATIC - STRING:uvspec number:dmax selection:selectedAtoms - | OBJECT STRING:name TEXTURE LIPOPHILICITY - STRING:uvspec number:dmax selection:selectedAtoms - | OBJECT STRING:name COLOR STRING:colorName - | OBJECT STRING:name LINEWIDTH number:w - | OBJECT STRING:name TRANSPARENCY INTEGER:t - | OBJECT STRING:name CLIP STRING:uvSpec - | OBJECT STRING:name COPYTO STRING:newname - | OBJECT STRING:name TEXTURE RECTANGULAR - | OBJECT STRING:name arguments:args - | OBJECT WRITE STRING:name STRING:fileName - | OBJECT WRITE MAP STRING:mapName STRING:fileName -texture_command ::= - TEXTURE LOAD STRING:name STRING:image - | TEXTURE STRING:name SIMPLE - | TEXTURE STRING:name LIPOPHILICITY - | TEXTURE arguments:args - | TEXTURE REMOVE STRING:name -render_style ::= -on_off ::= -arguments ::= -arg_list ::= - arg:a - | arg_list:h arg:a -arg ::= - ARG:a STRING:value - | ARG:a INTEGER:i - | ARG:a DOUBLE:d - | ARG:a LCURLY selection:selectedAtoms RCURLY - | ARG:a TRUE - | ARG:a FALSE -selection ::= - selection_expression:mask -selection_expression ::= - statement:mask - | LPAREN selection_expression:mask RPAREN - | selection_expression:mask1 AND selection_expression:mask2 - | selection_expression:mask1 OR selection_expression:mask2 - | NOT selection_expression:mask - | BYRESIDUE selection_expression:mask - | BONDED selection_expression:mask - | SPHERE number:r AROUND selection_expression:mask - | CONTACT number:r selection_expression:mask - | GRAPH selection_expression:mask - | SPHERE number:r AROUND number:x number:y number:z -statement ::= - ID id_list:v - | ATOM string_list:v - | ELEMENT id_list:v - | RESIDUE id_list:v - | MODULO INTEGER:n - | SEQUENTIAL id_list:v - | INSERTION STRING:s - | ALTCODE STRING:s - | NAME string_list:v - | CHAIN string_list:v - | MOLECULE string_list:v - | MOLEXACT string_list:v - | ATTRIBUTE:a OPERATOR:o number:d - | ID OPERATOR:o number:d - | string_list:composites - | COMPOSITE string_list:v - | GROUP STRING:definition - | PEEK INTEGER:i -string_list ::= - STRING:s - | string_list:v STRING:s -number ::= - INTEGER:i - | DOUBLE:d -id_list ::= - id:i - | id_list:v id:i -number_list ::= - number:f - | number_list:fa number:f -id ::= diff --git a/jsmol/data/bbPlane.pse b/jsmol/data/bbPlane.pse deleted file mode 100644 index f205e5d..0000000 Binary files a/jsmol/data/bbPlane.pse and /dev/null differ diff --git a/jsmol/data/bcc.cif b/jsmol/data/bcc.cif deleted file mode 100644 index 785b216..0000000 --- a/jsmol/data/bcc.cif +++ /dev/null @@ -1,18 +0,0 @@ - -data_global -_chemical_name 'Gold' -_chemical_formula_sum 'Au' -_cell_length_a 4.0786 -_cell_length_b 4.0786 -_cell_length_c 4.0786 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 67.85 -_symmetry_space_group_name_H-M 'f m -3 m' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Au 0.00000 0.00000 0.00000 \ No newline at end of file diff --git a/jsmol/data/benzene.c3xml b/jsmol/data/benzene.c3xml deleted file mode 100644 index 23a7e71..0000000 --- a/jsmol/data/benzene.c3xml +++ /dev/null @@ -1,692 +0,0 @@ - - \ No newline at end of file diff --git a/jsmol/data/benzenevib.spardir/Document b/jsmol/data/benzenevib.spardir/Document deleted file mode 100644 index 88894c1..0000000 Binary files a/jsmol/data/benzenevib.spardir/Document and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/M0001/Calculations b/jsmol/data/benzenevib.spardir/M0001/Calculations deleted file mode 100644 index 98413d5..0000000 Binary files a/jsmol/data/benzenevib.spardir/M0001/Calculations and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/M0001/Commands b/jsmol/data/benzenevib.spardir/M0001/Commands deleted file mode 100644 index a61e5c0..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/Commands +++ /dev/null @@ -1,40 +0,0 @@ -# Verbose Mode: 1 -# version: MacSPARTAN '06 129 129 x86/Darwin -# rootKeys: 'OPT' 'HF' '3-21G(*)' '' '' -# new Keys: 'OPT HF 3-21G(*) FREQ ' -# old Keys: '' -# new Prop: '' -# old Prop: '' -# hessian : '' (0) -# wavefn : '' (0) -# IRS : 0 -# product#: 0x8000 (0,0,0) -# HF ver. : 5 [SQ] -# Graphic : 1 -# graphinf: '' -# Atoms : 12 (6,6,0,0) 78.1 -# Avail RAM: 416.00 Mb -# Method : HF (3) -# ..Local?: 0 0 -# ..Dense?: 0 0 -RunInitializeJob - OPT HF 3-21G(*) FREQ -EndStep -CopyArchiveToPreviousArchive -RunMechanics - MMFF94 EXTEND NO_PROPARC NO_NEG_HESS POSTSOLVENT=NONE FREQ SECOND PRINTLEV=0 -EndStep -MarkArchiveIncomplete (B) -CopyArchiveToPreviousArchive -RunQChem - OPT HF 3-21G(*) FREQ -EndStep -MergePreviousArchiveIntoArchive -CopyArchiveToPreviousArchive -RunSemiempirical - AM1 ONLYPROPIN -EndStep -RunProperty - OPT HF 3-21G(*) FREQ -EndStep -# Molecule Mode: 'Pending' [3] diff --git a/jsmol/data/benzenevib.spardir/M0001/Geometry b/jsmol/data/benzenevib.spardir/M0001/Geometry deleted file mode 100644 index 7acde30..0000000 Binary files a/jsmol/data/benzenevib.spardir/M0001/Geometry and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/M0001/Molecule b/jsmol/data/benzenevib.spardir/M0001/Molecule deleted file mode 100644 index 543811c..0000000 Binary files a/jsmol/data/benzenevib.spardir/M0001/Molecule and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/M0001/_spartan b/jsmol/data/benzenevib.spardir/M0001/_spartan deleted file mode 100644 index 6e20304..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/_spartan +++ /dev/null @@ -1,6 +0,0 @@ -************************************************************************* -* !!!!! * -* This file must be present for spartan to recognize this directory * -* as containing valid spartan input and output data. * -* !!!!! * -************************************************************************* diff --git a/jsmol/data/benzenevib.spardir/M0001/archive b/jsmol/data/benzenevib.spardir/M0001/archive deleted file mode 100644 index 6e08c55..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/archive +++ /dev/null @@ -1,1492 +0,0 @@ -External AB INITIO PROGRAM: converted archive file -Jobname.Temp - 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0.0000000000D+00 -5.3307410302D-03 0.0000000000D+00 0.0000000000D+00 - -5.3307410302D-03 0.0000000000D+00 0.0000000000D+00 3.3807809288D-02 -GEOMETRY2 - 1 4.64248660317000 0.00000000000000 -0.00000000000000 - 6 2.61643196614000 0.00000000000000 -0.00000000000000 - 6 -2.61643196614000 0.00000000000000 0.00000000000000 - 6 1.30821598307000 2.26589654995000 0.00000000000000 - 6 1.30821598307000 -2.26589654995000 -0.00000000000000 - 6 -1.30821598307000 -2.26589654995000 -0.00000000000000 - 6 -1.30821598307000 2.26589654995000 0.00000000000000 - 1 2.32124330159000 4.02051133508000 0.00000000000000 - 1 2.32124330159000 -4.02051133508000 -0.00000000000000 - 1 -2.32124330159000 -4.02051133508000 -0.00000000000000 - 1 -2.32124330159000 4.02051133508000 0.00000000000000 - 1 -4.64248660317000 0.00000000000000 0.00000000000000 diff --git a/jsmol/data/benzenevib.spardir/M0001/input b/jsmol/data/benzenevib.spardir/M0001/input deleted file mode 100644 index e4df3f0..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/input +++ /dev/null @@ -1,51 +0,0 @@ - OPT HF 3-21G(*) FREQ -M0001 -0 1 - 1 0.000000000 0.000000000 0.000000000 - 6 0.000000000 0.000000000 1.075606000 - 6 0.000000000 0.000000000 3.847967000 - 6 0.000000000 -1.200468000 1.768697000 - 6 0.000000000 1.200467000 1.768696000 - 6 0.000000000 1.200468000 3.154877000 - 6 0.000000000 -1.200467000 3.154877000 - 1 0.000000000 -2.131970000 1.230894000 - 1 0.000000000 2.131969000 1.230893000 - 1 0.000000000 2.131970000 3.692680000 - 1 0.000000000 -2.131969000 3.692681000 - 1 0.000000000 0.000000000 4.923574000 -ENDCART -ATOMLABELS -"H1" -"C1" -"C4" -"C2" -"C6" -"C5" -"C3" -"H2" -"H6" -"H5" -"H3" -"H4" -ENDATOMLABELS -HESSIAN - 13 3 3 3 3 3 3 13 13 13 13 13 - 1 2 1 - 2 5 5 - 5 6 5 - 3 6 5 - 3 7 5 - 4 7 5 - 2 4 5 - 6 10 1 - 7 11 1 - 3 12 1 - 4 8 1 - 5 9 1 -ENDHESS -BEGINPROPIN - -ENDPROPIN -BEGINPREFERENCES - CONF_SELECTION_RULE=2 -ENDPREFERENCES diff --git a/jsmol/data/benzenevib.spardir/M0001/log b/jsmol/data/benzenevib.spardir/M0001/log deleted file mode 100644 index 1fc1fa5..0000000 Binary files a/jsmol/data/benzenevib.spardir/M0001/log and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/M0001/output b/jsmol/data/benzenevib.spardir/M0001/output deleted file mode 100644 index 471e798..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/output +++ /dev/null @@ -1,76 +0,0 @@ -MacSPARTAN '06 MECHANICS PROGRAM: x86/Darwin 129c - - - Frequency Calculation - - Adjusted 3 (out of 36) low frequency modes - - Reason for exit: Successful completion - Mechanics CPU Time : .02 - Mechanics Wall Time: .11 - -MacSPARTAN '06 Quantum Mechanics Program: (x86/Darwin) build 129cv3 - -Job type: Geometry optimization. -Method: RHF -Basis set: 3-21G(*) -Number of shells: 30 -Number of basis functions: 66 - -SCF model: - A restricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS + Geometric Direct Minimization - - -Optimization: - Step Energy Max Grad. Max Dist. - 1 -229.4193760 0.007204 0.019344 - 2 -229.4194397 0.002447 0.004713 - 3 -229.4194452 0.000402 0.001016 - 4 -229.4194454 0.000060 0.000148 - - Program Wall Time: 0:00:02.0 - - -Job type: Frequency calculation. -Method: RHF -Basis set: 3-21G(*) - - Program Wall Time: 0:00:13.0 - - Reason for exit: Successful completion - Quantum Calculation CPU Time : 0:00:12.6 - Quantum Calculation Wall Time: 0:00:16.4 - - -MacSPARTAN '06 Semi-Empirical Program: (x86/Darwin) build 129c - Semi-empirical Property Calculation - - M0001 - - Guess from Archive - - Energy Due to Solvation - Solvation Energy SM5.4/A -2.937 - Memory Used: 358.66 Kb - Reason for exit: Successful completion - Semi-Empirical Program CPU Time : .01 - Semi-Empirical Program Wall Time: .02 - - -SPARTAN PROPERTIES PACKAGE: MAC/P4 build 129c - - - - Temperature Corrections for 298.15 K - - - Reason for exit: Successful completion - Properties CPU Time : .19 - Properties Wall Time: .23 - -molecule M0001 terminated normally - - - -End- molecule "M0001" Wed Nov 7 15:40:12 2007 diff --git a/jsmol/data/benzenevib.spardir/M0001/parchive b/jsmol/data/benzenevib.spardir/M0001/parchive deleted file mode 100644 index 6e08c55..0000000 --- a/jsmol/data/benzenevib.spardir/M0001/parchive +++ /dev/null @@ -1,1492 +0,0 @@ -External AB INITIO PROGRAM: converted archive file -Jobname.Temp - 12 66 30 54 0 1 66 0 RHF 3-21G(d) NOOPT FREQ -GEOMETRY - 1 4.6424866 0.0000000 -0.0000000 - 6 2.6164320 0.0000000 -0.0000000 - 6 -2.6164320 0.0000000 0.0000000 - 6 1.3082160 2.2658965 0.0000000 - 6 1.3082160 -2.2658965 -0.0000000 - 6 -1.3082160 -2.2658965 -0.0000000 - 6 -1.3082160 2.2658965 0.0000000 - 1 2.3212433 4.0205113 0.0000000 - 1 2.3212433 -4.0205113 -0.0000000 - 1 -2.3212433 -4.0205113 -0.0000000 - 1 -2.3212433 4.0205113 0.0000000 - 1 -4.6424866 0.0000000 0.0000000 -BASIS - 0 2 1 1 0 - 0 1 3 1 0 - 0 3 4 2 0 - 1 2 7 2 0 - 1 1 9 2 0 - 0 3 10 3 0 - 1 2 13 3 0 - 1 1 15 3 0 - 0 3 16 4 0 - 1 2 19 4 0 - 1 1 21 4 0 - 0 3 22 5 0 - 1 2 25 5 0 - 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Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, - J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham - W.J. Pietro, Jianguo Yu - - Q-Chem Developers: - Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, - S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, - D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, - G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, - T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, - V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, - B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, - A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, - S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, - R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, - I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, - Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, - A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, - W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, - F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, - J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, - - Wavefunction Inc. Sales: sales@wavefun.com - Irvine CA Support: support@wavefun.com - Web: www.wavefun.com - -Copyright 1995 - 2007 ----------------------------------------------------- - -Job run on "ngmac.ch.liv.ac.uk" (MacPro 3.00 Ghz[quad processor] Intel Core 2) - - ..... Verbose Output pruned .... - diff --git a/jsmol/data/benzenevib.spardir/SpreadSheet/SheetData b/jsmol/data/benzenevib.spardir/SpreadSheet/SheetData deleted file mode 100644 index 77aefe3..0000000 Binary files a/jsmol/data/benzenevib.spardir/SpreadSheet/SheetData and /dev/null differ diff --git a/jsmol/data/benzenevib.spardir/_locked b/jsmol/data/benzenevib.spardir/_locked deleted file mode 100644 index 086d391..0000000 --- a/jsmol/data/benzenevib.spardir/_locked +++ /dev/null @@ -1,7 +0,0 @@ -@ 9449 -************************************************************************* -* !!!!! * -* This file must be present for spartan to recognize this directory * -* as being locked. * -* !!!!! * -************************************************************************* diff --git a/jsmol/data/benzenevib.spardir/_spartandir b/jsmol/data/benzenevib.spardir/_spartandir deleted file mode 100644 index 864d99b..0000000 --- a/jsmol/data/benzenevib.spardir/_spartandir +++ /dev/null @@ -1,6 +0,0 @@ -************************************************************************* -* !!!!! * -* This file must be present for spartan to recognize this directory * -* as containing a valid spartan document. * -* !!!!! * -************************************************************************* diff --git a/jsmol/data/benzenevib.spardir/output b/jsmol/data/benzenevib.spardir/output deleted file mode 100644 index 197bd24..0000000 --- a/jsmol/data/benzenevib.spardir/output +++ /dev/null @@ -1,10 +0,0 @@ - - -Start- list "benzenevib" Wed Nov 7 15:39:55 2007 - Start- Molecule "M0001" Wed Nov 7 15:39:55 2007 - End- Molecule "M0001" Wed Nov 7 15:40:12 2007 Completed[status:0] -Successful Completion- list benzenevib - - - -End- list "benzenevib" Wed Nov 7 15:40:12 2007 diff --git a/jsmol/data/benzenevib.spardir/sheet b/jsmol/data/benzenevib.spardir/sheet deleted file mode 100644 index fc964fb..0000000 --- a/jsmol/data/benzenevib.spardir/sheet +++ /dev/null @@ -1,3 +0,0 @@ -BEGIN_SHEET_ORIGIN -""Label"" -END_SHEET_ORIGIN diff --git a/jsmol/data/bob.png b/jsmol/data/bob.png deleted file mode 100644 index de4a6b2..0000000 Binary files a/jsmol/data/bob.png and /dev/null differ diff --git a/jsmol/data/bonattite.png b/jsmol/data/bonattite.png deleted file mode 100644 index ed4b83d..0000000 Binary files a/jsmol/data/bonattite.png and /dev/null differ diff --git a/jsmol/data/bonattite_model.png b/jsmol/data/bonattite_model.png deleted file mode 100644 index 4c6d7eb..0000000 Binary files a/jsmol/data/bonattite_model.png and /dev/null differ diff --git a/jsmol/data/browse.png b/jsmol/data/browse.png deleted file mode 100644 index 98aca9f..0000000 Binary files a/jsmol/data/browse.png and /dev/null differ diff --git a/jsmol/data/buckyball2D.mol b/jsmol/data/buckyball2D.mol deleted file mode 100644 index 174c8b7..0000000 --- a/jsmol/data/buckyball2D.mol +++ /dev/null @@ -1,155 +0,0 @@ -https://cactus.nci.nih.gov/chemical/structure/buckyball/file?format=sdf&get3d=True 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0.1931196 0.1931196 0.0965598 -END -PROP VALUE MOMENT_I 3 BEGIN - 87.2912542 87.2912552 174.5825094 -END -PROP VALUE TOTAL_MASS = 78.04695000 - PROP VALUE PROP_TIME_MIN = 0.006 -PROP VALUE TOTAL_WALL_TIME = 0.7565 -ENDPROPARC -BEGINRETCODE - 0 0 164 sp_property -Successful completion -ENDRETCODE -BEGINOUTPUT - -MacSPARTAN '04 MECHANICS PROGRAM: MAC/G5 build 123 - (Job run on ngmac.ch.liv.ac.uk) - - - Reading coordinates from previous archive - Adjusted 3 (out of 36) low frequency modes - - Reason for exit: Successful completion - Mechanics CPU Time : 0:00:00.1 - Mechanics Wall Time: 0:00:00.5 - - -MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - - BENZENEVIB - Memory Used: 273.07 Kb - Reason for exit: Successful completion - Semi-Empirical Program CPU Time : 0:00:00.0 - Semi-Empirical Program Wall Time: 0:00:00.5 - - -MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - Calculation started: Fri Jan 14 11:51:45 2005 - - BENZENEVIB - - Run type: Geometry optimization - Model: RHF/3-21G - Number of shells: 30 - 18 S shells - 12 SP shells - Number of basis functions: 66 - Number of electrons: 42 - Number of heavy atoms: 6 - Number of hydrogens: 6 - Use of molecular symmetry enabled - Molecular charge: 0 - Spin multiplicity: 1 - Memory model: incore 23.0 Mb - - Point Group = DNH Order = 6 Nsymop = 24 - This system has 2 degrees of freedom - Hessian from MMFF94 calculation used. - Max. Max. Neg. - Cycle Energy Grad. Dist. Eigen - 1 -229.4170772 .01693 .00375 - 2 -229.4193833 .00283 .00013 - 3 -229.4194449 .00018 .00000 - -BENZENEVIB - - - E(HF) = -229.4194449 a.u. - Memory Used: .000 Mb - Reason for exit: Successful completion - Fast HF Program CPU Time : 0:00:00.8 - Fast HF Program Wall Time: 0:00:01.5 - -MacSPARTAN '04 Quantum Mechanics Program: (PowerPC(Darwin)) build 123 - -Job type: Frequency calculation. -Method: RHF -Basis set: 3-21G(*) -Number of shells: 30 -Number of basis functions: 66 - -SCF model: - A restricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS extrapolation - - SCF total energy: -229.4194448 hartrees - - Program Wall Time: 0:00:40.0 - Reason for exit: Sucessful completion - Quantum Mechanics Program CPU Time : 0:00:22.8 - Quantum Mechanics Program Wall Time: 0:00:40.0 - - -MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - Semi-empirical Property Calculation - - BENZENEVIB - - Guess from Archive - - Energy Due to Solvation - Solvation Energy SM5.4/A -.704 - Memory Used: 358.66 Kb - Reason for exit: Successful completion - Semi-Empirical Program CPU Time : 0:00:00.0 - Semi-Empirical Program Wall Time: 0:00:00.3 - - -SPARTAN PROPERTIES PACKAGE: MAC/G5 build 123 - - - Reason for exit: Successful completion - Properties Program CPU Time : 0:00:00.4 - Properties Program Wall Time: 0:00:00.8 - -molecule benzenevib terminated normally - - - -End- molecule "benzenevib" Fri Jan 14 11:52:28 2005 -ENDOUTPUT -BEGINVOUTPUT - MacSPARTAN '04 - build 123 (Jan 12 2005) - - Wavefunction Developers: - B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, - J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham - W.J. Pietro, Jianguo Yu - - Q-Chem Developers: - J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, - R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, - S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, - G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, - Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, - H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, - E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, - C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, - B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople - - Wavefunction Inc. Sales: sales@wavefun.com - Irvine CA Support: support@wavefun.com - Web: www.wavefun.com - -Copyright 1995 - 2004 ----------------------------------------------------- - -Job run on "ngmac.ch.liv.ac.uk" (PowerMac 2.00 Ghz[dual processor] G5) - - Spartan 'O4 Quantum Mechanics Module 123 - - Macintosh (OS-X ppc) - --------------------------------------------------------------- -User input: --------------------------------------------------------------- -$comment -benzenevib -$end -$molecule - 0 1 - 1 0 0 -2.4571671915 - 6 0 0 -1.3848035196 - 6 0 0 1.3848035196 - 6 -1.1992750272 0 -0.69240175978 - 6 1.1992750272 0 -0.69240175978 - 6 1.1992750272 0 0.69240175978 - 6 -1.1992750272 0 0.69240175978 - 1 -2.1279692092 0 -1.2285835957 - 1 2.1279692092 0 -1.2285835957 - 1 2.1279692092 0 1.2285835957 - 1 -2.1279692092 0 1.2285835957 - 1 0 0 2.4571671915 -$end -$rem -JOBTYPE FREQ -EXCHANGE HF -BASIS 3-21G* -GUI GUI_SPARTAN -TERSE_OUTPUT TRUE -$end --------------------------------------------------------------- -Processing $rem in /Volumes/NGG5/Applications/Spartan04/Spartan 04.app/Contents/MacOS/../SharedSupport//qchem/aux/../config/preferences. - (Site specific preferences.) - ... THRESH 9 - ... SCF_CONVERGENCE 7 - ... SMALL_PROD_XCMAT 9 - ... BASIS_LIN_DEP_THRESH 5 - ... ONEEXE_SPAR TRUE - ... GUI GUI_SPARTAN - ... TERSE_OUTPUT TRUE -Processing $rem in system registry - ... MEM_TOTAL 768 # MB - ... AO2MO_DISK 768 # MB -Processing $rem in the input. - ... JOBTYPE FREQ - ... EXCHANGE HF - ... BASIS 3-21G* - ... GUI GUI_SPARTAN - ... TERSE_OUTPUT TRUE - -Total Memory Limit in MB = 768 -Mega-Array Size in MB = 31 - ---------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------- - 1 H 2.457167 .000000 .000000 - 2 C 1.384804 .000000 .000000 - 3 C -1.384804 .000000 .000000 - 4 C .692402 1.199275 .000000 - 5 C .692402 -1.199275 .000000 - 6 C -.692402 -1.199275 .000000 - 7 C -.692402 1.199275 .000000 - 8 H 1.228584 2.127969 .000000 - 9 H 1.228584 -2.127969 .000000 - 10 H -1.228584 -2.127969 .000000 - 11 H -1.228584 2.127969 .000000 - 12 H -2.457167 .000000 .000000 - ---------------------------------------------------- - Molecular Point Group D6h NOp = 24 - Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 205.0768595699 hartrees - There are 21 alpha and 21 beta electrons - Requested basis set is 3-21G(d) - There are 30 shells and 66 basis functions - -------------------------------------------------- -- Entering fldman on Fri Jan 14 11:51:47 2005 - -------------------------------------------------- - - - Distance Matrix (Angstroms) - H ( 1) C ( 2) C ( 3) C ( 4) C ( 5) C ( 6) - C ( 2) 1.072364 - C ( 3) 3.841971 2.769607 - C ( 4) 2.133696 1.384804 2.398550 - C ( 5) 2.133696 1.384804 2.398550 2.398550 - C ( 6) 3.370170 2.398550 1.384804 2.769607 1.384804 - C ( 7) 3.370170 2.398550 1.384804 1.384804 2.769607 2.398550 - H ( 8) 2.457167 2.133696 3.370170 1.072364 3.370170 3.841971 - H ( 9) 2.457167 2.133696 3.370170 3.370170 1.072364 2.133696 - H ( 10) 4.255938 3.370170 2.133696 3.841971 2.133696 1.072364 - H ( 11) 4.255938 3.370170 2.133696 2.133696 3.841971 3.370170 - H ( 12) 4.914334 3.841971 1.072364 3.370170 3.370170 2.133696 - C ( 7) H ( 8) H ( 9) H ( 10) H ( 11) - H ( 8) 2.133696 - H ( 9) 3.841971 4.255938 - H ( 10) 3.370170 4.914334 2.457167 - H ( 11) 1.072364 2.457167 4.914334 4.255938 - H ( 12) 2.133696 4.255938 4.255938 2.457167 2.457167 - - -------------------------------------------------- -- Entering gesman on Fri Jan 14 11:51:48 2005 - -------------------------------------------------- - - A cutoff of 1.0D-09 yielded 423 shell pairs - There are 2223 function pairs - Smallest overlap matrix eigenvalue = 1.64E-03 - Multipole matrices computed through 2nd order - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - -------------------------------------------------- -- Entering scfman on Fri Jan 14 11:51:48 2005 - -------------------------------------------------- - - A restricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS extrapolation - SCF converges when DIIS error is below 1.0E-07 - --------------------------------------- - Cycle Energy DIIS Error - --------------------------------------- - 1 -232.1695395600 1.34E-01 - 2 -229.3702451394 7.72E-03 - 3 -229.4165726304 1.76E-03 - 4 -229.4194007287 2.55E-04 - 5 -229.4194428250 4.94E-05 - 6 -229.4194448155 4.98E-06 - 7 -229.4194448418 7.81E-07 - 8 -229.4194448425 6.42E-08 Convergence criterion met - --------------------------------------- - SCF time: CPU 0.35 s wall 1.00 s - -------------------------------------------------- -- Entering anlman on Fri Jan 14 11:51:49 2005 - -------------------------------------------------- - - Analysis of SCF Wavefunction - - Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 H .239292 - 2 C -.239292 - 3 C -.239292 - 4 C -.239292 - 5 C -.239292 - 6 C -.239292 - 7 C -.239292 - 8 H .239292 - 9 H .239292 - 10 H .239292 - 11 H .239292 - 12 H .239292 - ---------------------------------------- - Sum of atomic charges = .000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - .0000 - Dipole Moment (Debye) - X .0000 Y .0000 Z .0000 - Tot .0000 - Quadrupole Moments (Debye-Ang) - XX -31.4708 XY .0000 YY -31.4708 - XZ .0000 YZ .0000 ZZ -40.9904 - Traceless Quadrupole Moments (Debye-Ang) - QXX 9.5196 QYY 9.5196 QZZ -19.0392 - QXY .0000 QXZ .0000 QYZ .0000 - Octapole Moments (Debye-Ang^2) - XXX .0000 XXY .0000 XYY .0000 - YYY .0000 XXZ .0000 XYZ .0000 - YYZ .0000 XZZ .0000 YZZ .0000 - ZZZ .0000 - Traceless Octapole Moments (Debye-Ang^2) - XXX .0000 YYY .0000 ZZZ .0000 - XXY .0000 XXZ .0000 XYY .0000 - XYZ .0000 XZZ .0000 YYZ .0000 - YZZ .0000 - Hexadecapole Moments (Debye-Ang^3) - XXXX -257.1709 XXXY .0000 XXYY -85.7236 - XYYY .0000 YYYY -257.1709 XXXZ .0000 - XXYZ .0000 XYYZ .0000 YYYZ .0000 - XXZZ -61.7476 XYZZ .0000 YYZZ -61.7476 - XZZZ .0000 YZZZ .0000 ZZZZ -43.7331 - Traceless Hexadecapole Moments (Debye-Ang^3) - XXXX 626.2326 XXXY .0000 XXXZ .0000 - XXYY 208.7442 XXYZ .0000 XXZZ -834.9768 - XYYY .0000 XYYZ .0000 XYZZ .0000 - XZZZ .0000 YYYY 626.2326 YYYZ .0000 - YYZZ -834.9768 YZZZ .0000 ZZZZ 1669.9535 - ----------------------------------------------------------------- - -------------------------------------------------- -- Entering drvman on Fri Jan 14 11:51:49 2005 - -------------------------------------------------- - - Calculating MO derivatives via CPSCF - 1 3 36 .209668 .041361 - 2 3 36 .036172 .005676 - 3 3 36 .004906 .000686 - 4 23 16 .000426 .000075 - 5 39 0 .000000 .000000 Roots Converged - Calculating analytic Hessian of the SCF energy - Polarizability Matrix (a.u.) - 1 2 3 - 1 -64.9250387 0.0000000 0.0000000 - 2 0.0000000 -64.9250384 0.0000000 - 3 0.0000000 0.0000000 -14.3037802 - - Direct stationary perturbation theory relativistic correction: - - rels = .057407991424 - relv = -.241479497585 - rel2e = .098892377726 - E_rel = -.085179128435 - - Gradient time: CPU 21.92 s wall 37.00 s - -------------------------------------------------- -- Entering vibman on Fri Jan 14 11:52:26 2005 - -------------------------------------------------- - - ********************************************************************** - ** ** - ** VIBRATIONAL ANALYSIS ** - ** -------------------- ** - ** ** - ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** - ** INFRARED INTENSITIES (KM/MOL) ** - ** ** - ********************************************************************** - - - Frequency: 466.86 466.86 698.36 - IR Intens: .000 .000 .000 - X Y Z X Y Z X Y Z - H .000 .000 -.530 .000 .000 .000 -.361 .000 .000 - C .000 .000 -.230 .000 .000 .000 -.362 .000 .000 - C .000 .000 -.230 .000 .000 .000 .362 .000 .000 - C .000 .000 .115 .000 .000 .199 -.029 .226 .000 - C .000 .000 .115 .000 .000 -.199 -.029 -.226 .000 - C .000 .000 .115 .000 .000 .199 .029 -.226 .000 - C .000 .000 .115 .000 .000 -.199 .029 .226 .000 - H .000 .000 .265 .000 .000 .459 .252 .063 .000 - H .000 .000 .265 .000 .000 -.459 .252 -.063 .000 - H .000 .000 .265 .000 .000 .459 -.252 -.063 .000 - H .000 .000 .265 .000 .000 -.459 -.252 .063 .000 - H .000 .000 -.530 .000 .000 .000 .361 .000 .000 - - Frequency: 698.36 785.98 819.97 - IR Intens: .000 152.482 .000 - X Y Z X Y Z X Y Z - H .000 .215 .000 .000 .000 -.407 .000 .000 .375 - C .000 -.159 .000 .000 .000 .034 .000 .000 .160 - C .000 .159 .000 .000 .000 .034 .000 .000 -.160 - C -.226 -.232 .000 .000 .000 .034 .000 .000 -.160 - C .226 -.232 .000 .000 .000 .034 .000 .000 -.160 - C .226 .232 .000 .000 .000 .034 .000 .000 .160 - C -.226 .232 .000 .000 .000 .034 .000 .000 .160 - H -.063 -.325 .000 .000 .000 -.407 .000 .000 -.375 - H .063 -.325 .000 .000 .000 -.407 .000 .000 -.375 - H .063 .325 .000 .000 .000 -.407 .000 .000 .375 - H -.063 .325 .000 .000 .000 -.407 .000 .000 .375 - H .000 -.215 .000 .000 .000 -.407 .000 .000 -.375 - - Frequency: 996.21 996.21 1077.56 - IR Intens: .000 .000 .000 - X Y Z X Y Z X Y Z - H .000 .000 -.571 .000 .000 .000 .302 .000 .000 - C .000 .000 .085 .000 .000 .000 .275 .000 .000 - C .000 .000 -.085 .000 .000 .000 -.275 .000 .000 - C .000 .000 .043 .000 .000 .074 .137 .238 .000 - C .000 .000 .043 .000 .000 -.074 .137 -.238 .000 - C .000 .000 -.043 .000 .000 -.074 -.137 -.238 .000 - C .000 .000 -.043 .000 .000 .074 -.137 .238 .000 - H .000 .000 -.286 .000 .000 -.495 .151 .261 .000 - H .000 .000 -.286 .000 .000 .495 .151 -.261 .000 - H .000 .000 .286 .000 .000 .495 -.151 -.261 .000 - H .000 .000 .286 .000 .000 -.495 -.151 .261 .000 - H .000 .000 .571 .000 .000 .000 -.302 .000 .000 - - Frequency: 1136.49 1136.49 1147.83 - IR Intens: 3.628 3.628 .000 - X Y Z X Y Z X Y Z - H .000 .536 .000 .141 .000 .000 .289 .000 .000 - C .000 .097 .000 .131 .000 .000 .288 .000 .000 - C .000 .097 .000 .131 .000 .000 .288 .000 .000 - C -.099 -.074 .000 -.040 .099 .000 -.144 -.250 .000 - C .099 -.074 .000 -.040 -.099 .000 -.144 .250 .000 - C -.099 -.074 .000 -.040 .099 .000 -.144 -.250 .000 - C .099 -.074 .000 -.040 -.099 .000 -.144 .250 .000 - H -.293 .028 .000 -.367 .293 .000 -.145 -.250 .000 - H .293 .028 .000 -.367 -.293 .000 -.145 .250 .000 - H -.293 .028 .000 -.367 .293 .000 -.145 -.250 .000 - H .293 .028 .000 -.367 -.293 .000 -.145 .250 .000 - H .000 .536 .000 .141 .000 .000 .289 .000 .000 - - Frequency: 1157.13 1157.13 1200.74 - IR Intens: .000 .000 .000 - X Y Z X Y Z X Y Z - H .000 .000 .567 .000 .000 .000 .000 .000 .401 - C .000 .000 -.110 .000 .000 .000 .000 .000 -.079 - C .000 .000 -.110 .000 .000 .000 .000 .000 .079 - C .000 .000 .055 .000 .000 -.095 .000 .000 .079 - C .000 .000 .055 .000 .000 .095 .000 .000 .079 - C .000 .000 .055 .000 .000 -.095 .000 .000 -.079 - C .000 .000 .055 .000 .000 .095 .000 .000 -.079 - H .000 .000 -.283 .000 .000 .491 .000 .000 -.401 - H .000 .000 -.283 .000 .000 -.491 .000 .000 -.401 - H .000 .000 -.283 .000 .000 .491 .000 .000 .401 - H .000 .000 -.283 .000 .000 -.491 .000 .000 .401 - H .000 .000 .567 .000 .000 .000 .000 .000 -.401 - - Frequency: 1233.41 1323.13 1323.13 - IR Intens: .000 .000 .000 - X Y Z X Y Z X Y Z - H .000 .361 .000 -.003 .000 .000 .000 -.573 .000 - C .000 .191 .000 -.003 .000 .000 .000 -.074 .000 - C .000 .191 .000 .003 .000 .000 .000 .074 .000 - C .166 -.096 .000 .056 -.030 .000 -.030 .021 .000 - C -.166 -.096 .000 .056 .030 .000 .030 .021 .000 - C .166 -.096 .000 -.056 .030 .000 .030 -.021 .000 - C -.166 -.096 .000 -.056 -.030 .000 -.030 -.021 .000 - H .312 -.180 .000 .430 -.246 .000 -.246 .146 .000 - H -.312 -.180 .000 .430 .246 .000 .246 .146 .000 - H .312 -.180 .000 -.430 .246 .000 .246 -.146 .000 - H -.312 -.180 .000 -.430 -.246 .000 -.246 -.146 .000 - H .000 .361 .000 .003 .000 .000 .000 .573 .000 - - Frequency: 1365.78 1544.34 1658.00 - IR Intens: .000 .000 16.005 - X Y Z X Y Z X Y Z - H .000 .403 .000 .000 -.404 .000 .099 .000 .000 - C .000 -.064 .000 .000 .060 .000 .080 .000 .000 - C .000 -.064 .000 .000 -.060 .000 .080 .000 .000 - C -.055 .032 .000 -.052 .030 .000 -.080 .092 .000 - C .055 .032 .000 .052 .030 .000 -.080 -.092 .000 - C -.055 .032 .000 .052 -.030 .000 -.080 .092 .000 - C .055 .032 .000 -.052 -.030 .000 -.080 -.092 .000 - H .349 -.202 .000 .350 -.202 .000 .435 -.194 .000 - H -.349 -.202 .000 -.350 -.202 .000 .435 .194 .000 - H .349 -.202 .000 -.350 .202 .000 .435 -.194 .000 - H -.349 -.202 .000 .350 .202 .000 .435 .194 .000 - H .000 .403 .000 .000 .404 .000 .099 .000 .000 - - Frequency: 1658.00 1762.99 1762.99 - IR Intens: 16.005 .000 .000 - X Y Z X Y Z X Y Z - H .000 -.547 .000 .000 -.454 .000 -.157 .000 .000 - C .000 .134 .000 .000 .290 .000 -.137 .000 .000 - C .000 .134 .000 .000 -.290 .000 .137 .000 .000 - C -.092 -.026 .000 .066 -.175 .000 .252 -.066 .000 - C .092 -.026 .000 -.066 -.175 .000 .252 .066 .000 - C -.092 -.026 .000 -.066 .175 .000 -.252 .066 .000 - C .092 -.026 .000 .066 .175 .000 -.252 -.066 .000 - H .194 -.211 .000 -.264 -.004 .000 -.301 .264 .000 - H -.194 -.211 .000 .264 -.004 .000 -.301 -.264 .000 - H .194 -.211 .000 .264 .004 .000 .301 -.264 .000 - H -.194 -.211 .000 -.264 .004 .000 .301 .264 .000 - H .000 -.547 .000 .000 .454 .000 .157 .000 .000 - - Frequency: 3342.49 3352.45 3352.45 - IR Intens: .000 .000 .000 - X Y Z X Y Z X Y Z - H -.407 .000 .000 .575 .000 .000 .000 .004 .000 - C .034 .000 .000 -.049 .000 .000 .000 -.002 .000 - C .034 .000 .000 .049 .000 .000 .000 .002 .000 - C -.017 -.030 .000 .014 .020 .000 .020 .038 .000 - C -.017 .030 .000 .014 -.020 .000 -.020 .038 .000 - C -.017 -.030 .000 -.014 -.020 .000 -.020 -.038 .000 - C -.017 .030 .000 -.014 .020 .000 .020 -.038 .000 - H .203 .352 .000 -.147 -.248 .000 -.248 -.432 .000 - H .203 -.352 .000 -.147 .248 .000 .248 -.432 .000 - H .203 .352 .000 .147 .248 .000 .248 .432 .000 - H .203 -.352 .000 .147 -.248 .000 -.248 .432 .000 - H -.407 .000 .000 -.575 .000 .000 .000 -.004 .000 - - Frequency: 3370.76 3370.76 3385.21 - IR Intens: 38.709 38.709 .000 - X Y Z X Y Z X Y Z - H .000 .005 .000 .575 .000 .000 -.407 .000 .000 - C .000 -.003 .000 -.051 .000 .000 .037 .000 .000 - C .000 -.003 .000 -.051 .000 .000 -.037 .000 .000 - C .024 .038 .000 -.010 -.024 .000 .019 .032 .000 - C -.024 .038 .000 -.010 .024 .000 .019 -.032 .000 - C .024 .038 .000 -.010 -.024 .000 -.019 -.032 .000 - C -.024 .038 .000 -.010 .024 .000 -.019 .032 .000 - H -.251 -.430 .000 .140 .251 .000 -.203 -.352 .000 - H .251 -.430 .000 .140 -.251 .000 -.203 .352 .000 - H -.251 -.430 .000 .140 .251 .000 .203 .352 .000 - H .251 -.430 .000 .140 -.251 .000 .203 -.352 .000 - H .000 .005 .000 .575 .000 .000 .407 .000 .000 - - STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM - - This Molecule has 0 Imaginary Frequencies - Zero point vibrational energy: 68.259 kcal/mol - - Atom 1 Element H Has Mass 1.00783 - Atom 2 Element C Has Mass 12.00000 - Atom 3 Element C Has Mass 12.00000 - Atom 4 Element C Has Mass 12.00000 - Atom 5 Element C Has Mass 12.00000 - Atom 6 Element C Has Mass 12.00000 - Atom 7 Element C Has Mass 12.00000 - Atom 8 Element H Has Mass 1.00783 - Atom 9 Element H Has Mass 1.00783 - Atom 10 Element H Has Mass 1.00783 - Atom 11 Element H Has Mass 1.00783 - Atom 12 Element H Has Mass 1.00783 - Molecular Mass: 78.046980 amu - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 311.72301 311.72301 623.44601 - X 1.00000 .00000 .00000 - Y .00000 1.00000 .00000 - Z .00000 .00000 1.00000 - Rotational Symmetry Number is 12 - The Molecule is a Symmetric Top - Translational Enthalpy: .889 kcal/mol - Rotational Enthalpy: .889 kcal/mol - Vibrational Enthalpy: 68.987 kcal/mol - gas constant (RT): .593 kcal/mol - Translational Entropy: 38.980 cal/mol.K - Rotational Entropy: 20.670 cal/mol.K - Vibrational Entropy: 3.213 cal/mol.K - - Total Enthalpy: 71.358 kcal/mol - Total Entropy: 62.862 cal/mol.K - - Total job wall time: 40.00 s -ENDVOUTPUT diff --git a/jsmol/data/caffeine.jvxl b/jsmol/data/caffeine.jvxl deleted file mode 100644 index 3254463..0000000 --- a/jsmol/data/caffeine.jvxl +++ /dev/null @@ -1,44 +0,0 @@ - - - -#created by Jmol Version 13.1.5 2012-09-15 20:11 on Tue Sep 18 14:17:48 CDT 2012 -solvent/molecular surface -solvent-accessible surface with radius 0.0 - - - - - - - - - - - - isosurface ID "isosurface1" select ({0:23}) vanderWaals 100%; - isosurface ID "isosurface1" fill noMesh noDots notFrontOnly frontlit; - color isosurface opaque [xffa500]; - - - --}R@ ~%0 4(3(3(4'5%}4* $5)2+0+0+0+1*2(5%}c) '2*/-..-/-..-.-/+3'},$ ~%0 5'4'4~%0 }!' '1+..-/,/,0+0-.-..,0*q'3)2)2)2)3'}E' )..,0+0+1*1*1+0-.--/+2~%0 5'3)1*1*1+0+0*2)3'}v~%0 '0--/+0+1*1*1*1+0,..-/+1)1+/,/,/,/,0+0+0*2(}u~%0 *..,/+1*1)2*1*1+0,/,..,0+/-.--.-.-..-.,0*2(}c~%0 ~%0 2+-.,0*1*1*1*1*1+0,/,..,/--.-/,/,/,/,..-.,1)}b~%0 '1+/-+0*1*1*1*1*1+0,/,.-.-.-/,/+0+0+0,/,..-/+2'}M~%0 (2*/--.+0+0+0+0+0,/,.-/,/,.-/+0+0+0+0,/,/--/+1(}N~%0 '3)0,-.-.,/,/,/,/,.-/,/,/,/,/+0+0+0+0+0,/--/+1(}O~%0 $5(2*/,.-.-.--.-.-.-/,/,/,/,/+0+0+0+0,/,..-.,0+1(}O~%0 %4(2*/,/+/,/,/--.-/,/,/,/,.-/,/+0,/,/,.-..-.,0*3~%0 }#~%0 '3)2)2)2(3(3)1+/--.-.-/,.-..--.-/,/,/,/,/,.-..-/+1(}R% ~%0 4)1*1+/,0+0+1)1+/--.-/,/,/,/,/,..-.--.-/,/,/,/,..-/+1(}>% $5)1+/,/-.-.-.,/,/,/--/,/+0+0+0,/,/,.-/,.-/,/,/,/,..-/+1(}~;0 % (2+/,/--.-.-..-.--.-.-/+0+0+0+0+0,/,/,/,/,/,/,/,..-.,0*3'}~;0 % )0,/--.-.-/,.-.-/,/,/,/+0+0+0+0+0,/+0+0+0,/,/,..-.-/+1)}O% *0,/--.-/,/,/,/,/+0+0,/,/+0+0+0,/+0+0+0+0+0,/,..,0+0*3'}Q% )0,/--.-/,/,/,/+0+0+0+0,/,/,/,/,/+0+0+0+0+0,/,..,0*3~%0 }g% )1+/--.-.-.-.-/+0+0+0+0,/,/,.-.-.-/+0+0+0,/,/--.,1)2)2(5%}>% '2*0,/-.--.-.-/+0+0+0+0,/,..-.--.-/,/,/,/,/,..-/+/,/--.-..-}9% (2*1+/,/,/--/,/+0+0,/,/,..,/,/,/--.-.-/,.-..-.--/+0+1*0+0,.}:% '3)1*1+/,..-.-/,/,/,..-.-.-.--.-.-/,/,/,.-.-/+0+1)2)2*1*0-)$~%0 }%% '2+0+/,/,/--.-.-/,/,/,.-.-/,/,.-/,/,/,/,.-/,/+1)2)2)2)2*1+.}g$ %$)./,/+0,/,.-.-.-/,/,/,/,/,/+0+0,/,/,/,/,/,.-/+0+1)2)3(2)2*1+/}Q$ %%$%%./+1*1*1*1*0,/,.-/,/,/,/,/+0+0+0+0,/,.-.-.-/+0+0+1)2)2)2)2*0,.2$}A$ .,0+1)2)2)2*1*0,/,.-/,/,.-/+0+0+0+0,/,..-.--/,/+0+0+1*1*1*1+/-,}R$ /+1)2)2)3(2*1*0+0,/,.-.-.-/+0+0+0+0,/,..-.--.-/+0+0+0+0+0,/--0)}S$ /+1)2)2)2)2*1*0+0,/,..--.-/,/+0+0,/,/,..,/,/--.-/,/,/,/,..,0+2'}U$ -,0+1)2)2*1*0+0+0,/,..,/--.-/,/,/,/,..-.,0*0,/--.-.-..-.,0+1)}l$ '0.,0+1*1*0+0+0,/,..-/+0+/--.-.-/,/,..-.,0*1*1+/,/,/,/,0*2)}:% *0--.-/,/,/,/,..-.,0*1+/--.-/,/,/,.-..,0*2)1*1+0+0+0*2(5%}>% '2*0,/-.--..-.-.,0*2)1+/--.-.-/,/,..-.,0*3'3)1*1*1*2)3'}g% '2*1+/,/,/,0+0+0*2(2*0,/--.-.-.-..-/+1)H~%0 4(3(3(4~%0 }9~%0 $6'3)1*1+0+0*2)3'3)1+/,/-.-.-.-.,0*3'}+( '3)2)2)2)3'I~%0 4)1+0+/,/,0+0*2(}V( %5'4'5%u$5(3)1*2)2)3'}4A - - - - diff --git a/jsmol/data/caffeine.vdw.jvxl b/jsmol/data/caffeine.vdw.jvxl deleted file mode 100644 index 3254463..0000000 --- a/jsmol/data/caffeine.vdw.jvxl +++ /dev/null @@ -1,44 +0,0 @@ - - - -#created by Jmol Version 13.1.5 2012-09-15 20:11 on Tue Sep 18 14:17:48 CDT 2012 -solvent/molecular surface -solvent-accessible surface with radius 0.0 - - - - - - - - - - - - isosurface ID "isosurface1" select ({0:23}) vanderWaals 100%; - isosurface ID "isosurface1" fill noMesh noDots notFrontOnly frontlit; - color isosurface opaque [xffa500]; - - - --}R@ ~%0 4(3(3(4'5%}4* $5)2+0+0+0+1*2(5%}c) '2*/-..-/-..-.-/+3'},$ ~%0 5'4'4~%0 }!' '1+..-/,/,0+0-.-..,0*q'3)2)2)2)3'}E' )..,0+0+1*1*1+0-.--/+2~%0 5'3)1*1*1+0+0*2)3'}v~%0 '0--/+0+1*1*1*1+0,..-/+1)1+/,/,/,/,0+0+0*2(}u~%0 *..,/+1*1)2*1*1+0,/,..,0+/-.--.-.-..-.,0*2(}c~%0 ~%0 2+-.,0*1*1*1*1*1+0,/,..,/--.-/,/,/,/,..-.,1)}b~%0 '1+/-+0*1*1*1*1*1+0,/,.-.-.-/,/+0+0+0,/,..-/+2'}M~%0 (2*/--.+0+0+0+0+0,/,.-/,/,.-/+0+0+0+0,/,/--/+1(}N~%0 '3)0,-.-.,/,/,/,/,.-/,/,/,/,/+0+0+0+0+0,/--/+1(}O~%0 $5(2*/,.-.-.--.-.-.-/,/,/,/,/+0+0+0+0,/,..-.,0+1(}O~%0 %4(2*/,/+/,/,/--.-/,/,/,/,.-/,/+0,/,/,.-..-.,0*3~%0 }#~%0 '3)2)2)2(3(3)1+/--.-.-/,.-..--.-/,/,/,/,/,.-..-/+1(}R% ~%0 4)1*1+/,0+0+1)1+/--.-/,/,/,/,/,..-.--.-/,/,/,/,..-/+1(}>% $5)1+/,/-.-.-.,/,/,/--/,/+0+0+0,/,/,.-/,.-/,/,/,/,..-/+1(}~;0 % (2+/,/--.-.-..-.--.-.-/+0+0+0+0+0,/,/,/,/,/,/,/,..-.,0*3'}~;0 % )0,/--.-.-/,.-.-/,/,/,/+0+0+0+0+0,/+0+0+0,/,/,..-.-/+1)}O% *0,/--.-/,/,/,/,/+0+0,/,/+0+0+0,/+0+0+0+0+0,/,..,0+0*3'}Q% )0,/--.-/,/,/,/+0+0+0+0,/,/,/,/,/+0+0+0+0+0,/,..,0*3~%0 }g% )1+/--.-.-.-.-/+0+0+0+0,/,/,.-.-.-/+0+0+0,/,/--.,1)2)2(5%}>% '2*0,/-.--.-.-/+0+0+0+0,/,..-.--.-/,/,/,/,/,..-/+/,/--.-..-}9% (2*1+/,/,/--/,/+0+0,/,/,..,/,/,/--.-.-/,.-..-.--/+0+1*0+0,.}:% '3)1*1+/,..-.-/,/,/,..-.-.-.--.-.-/,/,/,.-.-/+0+1)2)2*1*0-)$~%0 }%% '2+0+/,/,/--.-.-/,/,/,.-.-/,/,.-/,/,/,/,.-/,/+1)2)2)2)2*1+.}g$ %$)./,/+0,/,.-.-.-/,/,/,/,/,/+0+0,/,/,/,/,/,.-/+0+1)2)3(2)2*1+/}Q$ %%$%%./+1*1*1*1*0,/,.-/,/,/,/,/+0+0+0+0,/,.-.-.-/+0+0+1)2)2)2)2*0,.2$}A$ .,0+1)2)2)2*1*0,/,.-/,/,.-/+0+0+0+0,/,..-.--/,/+0+0+1*1*1*1+/-,}R$ /+1)2)2)3(2*1*0+0,/,.-.-.-/+0+0+0+0,/,..-.--.-/+0+0+0+0+0,/--0)}S$ /+1)2)2)2)2*1*0+0,/,..--.-/,/+0+0,/,/,..,/,/--.-/,/,/,/,..,0+2'}U$ -,0+1)2)2*1*0+0+0,/,..,/--.-/,/,/,/,..-.,0*0,/--.-.-..-.,0+1)}l$ '0.,0+1*1*0+0+0,/,..-/+0+/--.-.-/,/,..-.,0*1*1+/,/,/,/,0*2)}:% *0--.-/,/,/,/,..-.,0*1+/--.-/,/,/,.-..,0*2)1*1+0+0+0*2(5%}>% '2*0,/-.--..-.-.,0*2)1+/--.-.-/,/,..-.,0*3'3)1*1*1*2)3'}g% '2*1+/,/,/,0+0+0*2(2*0,/--.-.-.-..-/+1)H~%0 4(3(3(4~%0 }9~%0 $6'3)1*1+0+0*2)3'3)1+/,/-.-.-.-.,0*3'}+( '3)2)2)2)3'I~%0 4)1+0+/,/,0+0*2(}V( %5'4'5%u$5(3)1*2)2)3'}4A - - - - diff --git a/jsmol/data/calcite.cif b/jsmol/data/calcite.cif deleted file mode 100644 index 3afc4a4..0000000 --- a/jsmol/data/calcite.cif +++ /dev/null @@ -1,1091 +0,0 @@ - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Graf D L' -_journal_name_full "American Mineralogist" -_journal_volume 46 -_journal_year 1961 -_journal_page_first 1283 -_journal_page_last 1316 -_publ_section_title -; -Crystallographic tables for the rhombohedral carbonates -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.9900 -_cell_length_b 4.9900 -_cell_length_c 17.0615 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 367.916 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Ca 2 -C 4 -O -2 - -loop_ -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25780 0.00000 0.25000 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Althoff P L' -_journal_name_full "American Mineralogist" -_journal_volume 62 -_journal_year 1977 -_journal_page_first 772 -_journal_page_last 783 -_publ_section_title -; -Structural refinements of dolomite and a magnesian calcite and implications for -dolomite formation in the marine environment -Mg-calcite -; -_chemical_formula_sum '(Ca.9 Mg.1) C O3' -_cell_length_a 4.941 -_cell_length_b 4.941 -_cell_length_c 16.864 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 356.550 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -Ca 0.00000 0.00000 0.00000 0.90000 -Mg 0.00000 0.00000 0.00000 0.10000 -C 0.00000 0.00000 0.25000 1.00000 -O 0.25830 0.00000 0.25000 1.00000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.02310 0.02310 0.02204 0.01155 0.00000 0.00000 -Mg 0.00186 0.00186 0.00288 0.00093 0.00000 0.00000 -C 0.01651 0.01651 0.01873 0.00826 0.00000 0.00000 -O 0.02505 0.04545 0.04034 0.02273 -0.00475 -0.00950 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 24 C -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.988 -_cell_length_b 4.988 -_cell_length_c 17.061 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 367.611 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25670 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.01153 0.01153 0.01253 0.00577 0.00000 0.00000 -C 0.01134 0.01134 0.01180 0.00567 0.00000 0.00000 -O 0.01342 0.02420 0.02345 0.01210 -0.00411 -0.00821 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 200 C -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.984 -_cell_length_b 4.984 -_cell_length_c 17.121 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 368.312 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25620 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.01614 0.01614 0.01648 0.00807 0.00000 0.00000 -C 0.01501 0.01501 0.01500 0.00750 0.00000 0.00000 -O 0.01840 0.03549 0.03282 0.01774 -0.00618 -0.01235 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 400 C -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.980 -_cell_length_b 4.980 -_cell_length_c 17.224 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 369.933 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25580 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.02535 0.02535 0.03457 0.01267 0.00000 0.00000 -C 0.02167 0.02167 0.03306 0.01084 0.00000 0.00000 -O 0.02921 0.05465 0.06162 0.02733 -0.00960 -0.01919 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 600 C -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 17.354 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 372.426 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25470 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.03597 0.03597 0.03707 0.01798 0.00000 0.00000 -C 0.03352 0.03352 0.03204 0.01676 0.00000 0.00000 -O 0.04049 0.07438 0.07629 0.03719 -0.01497 -0.02994 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 750 C -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 17.462 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 374.744 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25280 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.04369 0.04369 0.04727 0.02184 0.00000 0.00000 -C 0.03954 0.03954 0.03553 0.01977 0.00000 0.00000 -O 0.05178 0.10357 0.09269 0.05178 -0.01888 -0.03776 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Markgraf S A' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 70 -_journal_year 1985 -_journal_page_first 590 -_journal_page_last 600 -_publ_section_title -; -High-temperature structure refinements of calcite and magnesite -Sample: T = 800 C -Note: B33 of Ca has been altered from the reported value -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 17.488 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 375.000 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25300 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.04817 0.04817 0.04633 0.02408 0.00000 0.00000 -C 0.03669 0.03669 0.04958 0.01835 0.00000 0.00000 -O 0.05927 0.12324 0.09451 0.06162 -0.02157 -0.04314 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Paquette J' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 75 -_journal_year 1990 -_journal_page_first 1151 -_journal_page_last 1158 -_publ_section_title -; -Single-crystal X-ray structure refinements of two biogenic magnesian calcite -crystals -sample LS -; -_chemical_formula_sum '(Ca.936 Mg.064) C O3' -_cell_length_a 4.9673 -_cell_length_b 4.9673 -_cell_length_c 16.9631 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 362.474 -_symmetry_space_group_name_H-M 'R -3 2/c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -Ca 0.00000 0.00000 0.00000 0.93600 -Mg 0.00000 0.00000 0.00000 0.06400 -C 0.00000 0.00000 0.25000 1.00000 -O 0.25750 0.00000 0.25000 1.00000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.01509 0.01509 0.01429 0.00755 0.00000 0.00000 -Mg 0.01509 0.01509 0.01429 0.00755 0.00000 0.00000 -C 0.01284 0.01284 0.01720 0.00642 0.00000 0.00000 -O 0.01697 0.03356 0.03061 0.01678 -0.00444 -0.00887 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Paquette J' -'Reeder R J' -_journal_name_full "American Mineralogist" -_journal_volume 75 -_journal_year 1990 -_journal_page_first 1151 -_journal_page_last 1158 -_publ_section_title -; -Single-crystal X-ray structure refinements of two biogenic magnesian calcite -crystals -sample LB -; -_chemical_formula_sum '(Ca.871 Mg.129) C O3' -_cell_length_a 4.9382 -_cell_length_b 4.9382 -_cell_length_c 16.832 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 355.471 -_symmetry_space_group_name_H-M 'R -3 2/c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -Ca 0.00000 0.00000 0.00000 0.87100 -Mg 0.00000 0.00000 0.00000 0.12900 -C 0.00000 0.00000 0.25000 1.00000 -O 0.25870 0.00000 0.25000 1.00000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.01760 0.01760 0.01880 0.00880 0.00000 0.00000 -Mg 0.01760 0.01760 0.01880 0.00880 0.00000 0.00000 -C 0.01584 0.01584 0.02110 0.00792 0.00000 0.00000 -O 0.02066 0.04077 0.03717 0.02038 -0.00328 -0.00656 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Prencipe M' -'Pascale F' -'Zicovich-Wilson C M' -'Saunders V R' -'Orlando R' -'Dovesi R' -_journal_name_full "Physics and Chemistry of Minerals" -_journal_volume 31 -_journal_year 2004 -_journal_page_first 559 -_journal_page_last 564 -_publ_section_title -; -The vibrational spectrum of calcite (CaCO3): an ab initio -quantum-mechanical calculation -Note: Theoretically derived structure -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 5.0492 -_cell_length_b 5.0492 -_cell_length_c 17.3430 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 382.913 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25642 0.00000 0.25000 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Maslen E N' -'Streltsov V A' -'Streltsova N R' -_journal_name_full "Acta Crystallographica, Section B" -_journal_volume 49 -_journal_year 1993 -_journal_page_first 636 -_journal_page_last 641 -_publ_section_title -; -X-ray study of the electron density in calcite, CaCO3 -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.991 -_cell_length_b 4.991 -_cell_length_c 17.062 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 368.074 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25730 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.01024 0.01024 0.00980 0.00512 0.00000 0.00000 -C 0.00910 0.00910 0.01060 0.00455 0.00000 0.00000 -O 0.01150 0.02220 0.01950 0.01110 -0.00400 -0.00800 - -data_global -_chemical_name 'Calcite' -loop_ -_publ_author_name -'Maslen E N' -'Streltsov V A' -'Streltsova N R' -'Ishizawa N' -_journal_name_full "Acta Crystallographica, Section B" -_journal_volume 51 -_journal_year 1995 -_journal_page_first 929 -_journal_page_last 939 -_publ_section_title -; -Electron density and optical anisotropy in rhombohedral carbonates. -III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 -; -_chemical_formula_sum 'Ca C O3' -_cell_length_a 4.988 -_cell_length_b 4.988 -_cell_length_c 17.068 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 367.761 -_symmetry_space_group_name_H-M 'R -3 c' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'2/3+x,1/3+y,1/3+z' -'1/3+x,2/3+y,2/3+z' -'x,x-y,1/2+z' -'2/3+x,1/3+x-y,5/6+z' -'1/3+x,2/3+x-y,1/6+z' -'y,x,1/2-z' -'2/3+y,1/3+x,5/6-z' -'1/3+y,2/3+x,1/6-z' -'-x+y,y,1/2+z' -'2/3-x+y,1/3+y,5/6+z' -'1/3-x+y,2/3+y,1/6+z' -'-x,-x+y,1/2-z' -'2/3-x,1/3-x+y,5/6-z' -'1/3-x,2/3-x+y,1/6-z' -'-y,-x,1/2+z' -'2/3-y,1/3-x,5/6+z' -'1/3-y,2/3-x,1/6+z' -'x-y,-y,1/2-z' -'2/3+x-y,1/3-y,5/6-z' -'1/3+x-y,2/3-y,1/6-z' -'y,-x+y,-z' -'2/3+y,1/3-x+y,1/3-z' -'1/3+y,2/3-x+y,2/3-z' -'-x+y,-x,z' -'2/3-x+y,1/3-x,1/3+z' -'1/3-x+y,2/3-x,2/3+z' -'-x,-y,-z' -'2/3-x,1/3-y,1/3-z' -'1/3-x,2/3-y,2/3-z' -'-y,x-y,z' -'2/3-y,1/3+x-y,1/3+z' -'1/3-y,2/3+x-y,2/3+z' -'x-y,x,-z' -'2/3+x-y,1/3+x,1/3-z' -'1/3+x-y,2/3+x,2/3-z' - -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Ca 2 -C 4 -O -2 - -loop_ -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Ca 0.00000 0.00000 0.00000 -C 0.00000 0.00000 0.25000 -O 0.25670 0.00000 0.25000 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Ca 0.00988 0.00988 0.00932 0.00494 0.00000 0.00000 -C 0.00834 0.00834 0.01080 0.00417 0.00000 0.00000 -O 0.01129 0.02200 0.02020 0.01100 -0.00424 -0.00848 -Script completed -Jmol script terminated diff --git a/jsmol/data/ch3cl.smol b/jsmol/data/ch3cl.smol deleted file mode 100644 index e361576..0000000 Binary files a/jsmol/data/ch3cl.smol and /dev/null differ diff --git a/jsmol/data/chairflip.png b/jsmol/data/chairflip.png deleted file mode 100644 index 4e00c8e..0000000 Binary files a/jsmol/data/chairflip.png and /dev/null differ diff --git a/jsmol/data/chalcanthite.png b/jsmol/data/chalcanthite.png deleted file mode 100644 index b860159..0000000 Binary files a/jsmol/data/chalcanthite.png and /dev/null differ diff --git a/jsmol/data/chalcanthite_model.png b/jsmol/data/chalcanthite_model.png deleted file mode 100644 index ff2318b..0000000 Binary files a/jsmol/data/chalcanthite_model.png and /dev/null differ diff --git a/jsmol/data/chromium.cif b/jsmol/data/chromium.cif deleted file mode 100644 index f60966b..0000000 --- a/jsmol/data/chromium.cif +++ /dev/null @@ -1,673 +0,0 @@ - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Wyckoff R W G' -_journal_name_full 'Crystal Structures' -_journal_volume 1 -_journal_year 1963 -_journal_page_first 7 -_journal_page_last 83 -_publ_section_title -; - Second edition. Interscience Publishers, New York, New York - Cubic closest packed, ccp, structure -; -_database_code_amcsd 0011144 -_chemical_formula_sum 'Cr' -_cell_length_a 3.68 -_cell_length_b 3.68 -_cell_length_c 3.68 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 49.836 -_exptl_crystal_density_diffrn 6.930 -_symmetry_space_group_name_H-M 'F m 3 m' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - 'x,1/2+y,1/2+z' - '1/2+x,y,1/2+z' - '1/2+x,1/2+y,z' - 'z,-x,y' - 'z,1/2-x,1/2+y' - '1/2+z,-x,1/2+y' - '1/2+z,1/2-x,y' - '-y,z,-x' - '-y,1/2+z,1/2-x' - '1/2-y,z,1/2-x' - '1/2-y,1/2+z,-x' - 'x,-y,z' - 'x,1/2-y,1/2+z' - '1/2+x,-y,1/2+z' - '1/2+x,1/2-y,z' - '-z,x,-y' - '-z,1/2+x,1/2-y' - '1/2-z,x,1/2-y' - '1/2-z,1/2+x,-y' - 'y,-z,x' - 'y,1/2-z,1/2+x' - '1/2+y,-z,1/2+x' - '1/2+y,1/2-z,x' - '-x,y,-z' - '-x,1/2+y,1/2-z' - '1/2-x,y,1/2-z' - '1/2-x,1/2+y,-z' - 'x,-z,-y' - 'x,1/2-z,1/2-y' - '1/2+x,-z,1/2-y' - '1/2+x,1/2-z,-y' - '-z,y,x' - '-z,1/2+y,1/2+x' - '1/2-z,y,1/2+x' - '1/2-z,1/2+y,x' - 'y,-x,-z' - 'y,1/2-x,1/2-z' - '1/2+y,-x,1/2-z' - '1/2+y,1/2-x,-z' - '-x,z,y' - '-x,1/2+z,1/2+y' - '1/2-x,z,1/2+y' - '1/2-x,1/2+z,y' - 'z,-y,-x' - 'z,1/2-y,1/2-x' - '1/2+z,-y,1/2-x' - '1/2+z,1/2-y,-x' - '-y,x,z' - '-y,1/2+x,1/2+z' - '1/2-y,x,1/2+z' - '1/2-y,1/2+x,z' - 'x,z,y' - 'x,1/2+z,1/2+y' - '1/2+x,z,1/2+y' - '1/2+x,1/2+z,y' - '-z,-y,-x' - '-z,1/2-y,1/2-x' - '1/2-z,-y,1/2-x' - '1/2-z,1/2-y,-x' - 'y,x,z' - 'y,1/2+x,1/2+z' - '1/2+y,x,1/2+z' - '1/2+y,1/2+x,z' - '-x,-z,-y' - '-x,1/2-z,1/2-y' - '1/2-x,-z,1/2-y' - '1/2-x,1/2-z,-y' - 'z,y,x' - 'z,1/2+y,1/2+x' - '1/2+z,y,1/2+x' - '1/2+z,1/2+y,x' - '-y,-x,-z' - '-y,1/2-x,1/2-z' - '1/2-y,-x,1/2-z' - '1/2-y,1/2-x,-z' - 'z,x,-y' - 'z,1/2+x,1/2-y' - '1/2+z,x,1/2-y' - '1/2+z,1/2+x,-y' - '-y,-z,x' - '-y,1/2-z,1/2+x' - '1/2-y,-z,1/2+x' - '1/2-y,1/2-z,x' - 'x,y,-z' - 'x,1/2+y,1/2-z' - '1/2+x,y,1/2-z' - '1/2+x,1/2+y,-z' - '-z,-x,y' - '-z,1/2-x,1/2+y' - '1/2-z,-x,1/2+y' - '1/2-z,1/2-x,y' - 'y,z,-x' - 'y,1/2+z,1/2-x' - '1/2+y,z,1/2-x' - '1/2+y,1/2+z,-x' - '-x,-y,z' - '-x,1/2-y,1/2+z' - '1/2-x,-y,1/2+z' - '1/2-x,1/2-y,z' - '-z,x,y' - '-z,1/2+x,1/2+y' - '1/2-z,x,1/2+y' - '1/2-z,1/2+x,y' - 'y,-z,-x' - 'y,1/2-z,1/2-x' - '1/2+y,-z,1/2-x' - '1/2+y,1/2-z,-x' - '-x,y,z' - '-x,1/2+y,1/2+z' - '1/2-x,y,1/2+z' - '1/2-x,1/2+y,z' - 'z,-x,-y' - 'z,1/2-x,1/2-y' - '1/2+z,-x,1/2-y' - '1/2+z,1/2-x,-y' - '-y,z,x' - '-y,1/2+z,1/2+x' - '1/2-y,z,1/2+x' - '1/2-y,1/2+z,x' - 'x,-y,-z' - 'x,1/2-y,1/2-z' - '1/2+x,-y,1/2-z' - '1/2+x,1/2-y,-z' - '-x,z,-y' - '-x,1/2+z,1/2-y' - '1/2-x,z,1/2-y' - '1/2-x,1/2+z,-y' - 'z,-y,x' - 'z,1/2-y,1/2+x' - '1/2+z,-y,1/2+x' - '1/2+z,1/2-y,x' - '-y,x,-z' - '-y,1/2+x,1/2-z' - '1/2-y,x,1/2-z' - '1/2-y,1/2+x,-z' - 'x,-z,y' - 'x,1/2-z,1/2+y' - '1/2+x,-z,1/2+y' - '1/2+x,1/2-z,y' - '-z,y,-x' - '-z,1/2+y,1/2-x' - '1/2-z,y,1/2-x' - '1/2-z,1/2+y,-x' - 'y,-x,z' - 'y,1/2-x,1/2+z' - '1/2+y,-x,1/2+z' - '1/2+y,1/2-x,z' - '-x,-z,y' - '-x,1/2-z,1/2+y' - '1/2-x,-z,1/2+y' - '1/2-x,1/2-z,y' - 'z,y,-x' - 'z,1/2+y,1/2-x' - '1/2+z,y,1/2-x' - '1/2+z,1/2+y,-x' - '-y,-x,z' - '-y,1/2-x,1/2+z' - '1/2-y,-x,1/2+z' - '1/2-y,1/2-x,z' - 'x,z,-y' - 'x,1/2+z,1/2-y' - '1/2+x,z,1/2-y' - '1/2+x,1/2+z,-y' - '-z,-y,x' - '-z,1/2-y,1/2+x' - '1/2-z,-y,1/2+x' - '1/2-z,1/2-y,x' - 'y,x,-z' - 'y,1/2+x,1/2-z' - '1/2+y,x,1/2-z' - '1/2+y,1/2+x,-z' - '-z,-x,-y' - '-z,1/2-x,1/2-y' - '1/2-z,-x,1/2-y' - '1/2-z,1/2-x,-y' - 'y,z,x' - 'y,1/2+z,1/2+x' - '1/2+y,z,1/2+x' - '1/2+y,1/2+z,x' - '-x,-y,-z' - '-x,1/2-y,1/2-z' - '1/2-x,-y,1/2-z' - '1/2-x,1/2-y,-z' - 'z,x,y' - 'z,1/2+x,1/2+y' - '1/2+z,x,1/2+y' - '1/2+z,1/2+x,y' - '-y,-z,-x' - '-y,1/2-z,1/2-x' - '1/2-y,-z,1/2-x' - '1/2-y,1/2-z,-x' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Cr 0.00000 0.00000 0.00000 - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Wyckoff R W G' -_journal_name_full 'Crystal Structures' -_journal_volume 1 -_journal_year 1963 -_journal_page_first 7 -_journal_page_last 83 -_publ_section_title -; - Second edition. Interscience Publishers, New York, New York - Hexagonal closest packed, hcp, structure -; -_database_code_amcsd 0011170 -_chemical_formula_sum 'Cr' -_cell_length_a 2.722 -_cell_length_b 2.722 -_cell_length_c 4.427 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 28.406 -_exptl_crystal_density_diffrn 6.079 -_symmetry_space_group_name_H-M 'P 63/m m c' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - '-x,-x+y,1/2+z' - 'x,x-y,1/2-z' - '-x+y,-x,1/2-z' - 'x-y,x,1/2+z' - '-y,-x,z' - 'y,x,-z' - 'y,-x+y,-z' - '-y,x-y,z' - 'x-y,-y,1/2+z' - '-x+y,y,1/2-z' - 'x,y,1/2-z' - '-x,-y,1/2+z' - 'x,x-y,z' - '-x,-x+y,-z' - 'x-y,x,-z' - '-x+y,-x,z' - 'y,x,1/2+z' - '-y,-x,1/2-z' - '-y,x-y,1/2-z' - 'y,-x+y,1/2+z' - '-x+y,y,z' - 'x-y,-y,-z' - '-x,-y,-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Cr 0.33333 0.66667 0.25000 - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Wyckoff R W G' -_journal_name_full 'Crystal Structures' -_journal_volume 1 -_journal_year 1963 -_journal_page_first 7 -_journal_page_last 83 -_publ_section_title -; - Second edition. Interscience Publishers, New York, New York - Body centered cubic, bcc, structure -; -_database_code_amcsd 0011209 -_chemical_formula_sum 'Cr' -_cell_length_a 2.8839 -_cell_length_b 2.8839 -_cell_length_c 2.8839 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 23.985 -_exptl_crystal_density_diffrn 7.200 -_symmetry_space_group_name_H-M 'I m 3 m' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - '1/2+x,1/2+y,1/2+z' - 'z,-x,y' - '1/2+z,1/2-x,1/2+y' - '-y,z,-x' - '1/2-y,1/2+z,1/2-x' - 'x,-y,z' - '1/2+x,1/2-y,1/2+z' - '-z,x,-y' - '1/2-z,1/2+x,1/2-y' - 'y,-z,x' - '1/2+y,1/2-z,1/2+x' - '-x,y,-z' - '1/2-x,1/2+y,1/2-z' - 'x,-z,-y' - '1/2+x,1/2-z,1/2-y' - '-z,y,x' - '1/2-z,1/2+y,1/2+x' - 'y,-x,-z' - '1/2+y,1/2-x,1/2-z' - '-x,z,y' - '1/2-x,1/2+z,1/2+y' - 'z,-y,-x' - '1/2+z,1/2-y,1/2-x' - '-y,x,z' - '1/2-y,1/2+x,1/2+z' - 'x,z,y' - '1/2+x,1/2+z,1/2+y' - '-z,-y,-x' - '1/2-z,1/2-y,1/2-x' - 'y,x,z' - '1/2+y,1/2+x,1/2+z' - '-x,-z,-y' - '1/2-x,1/2-z,1/2-y' - 'z,y,x' - '1/2+z,1/2+y,1/2+x' - '-y,-x,-z' - '1/2-y,1/2-x,1/2-z' - 'z,x,-y' - '1/2+z,1/2+x,1/2-y' - '-y,-z,x' - '1/2-y,1/2-z,1/2+x' - 'x,y,-z' - '1/2+x,1/2+y,1/2-z' - '-z,-x,y' - '1/2-z,1/2-x,1/2+y' - 'y,z,-x' - '1/2+y,1/2+z,1/2-x' - '-x,-y,z' - '1/2-x,1/2-y,1/2+z' - '-z,x,y' - '1/2-z,1/2+x,1/2+y' - 'y,-z,-x' - '1/2+y,1/2-z,1/2-x' - '-x,y,z' - '1/2-x,1/2+y,1/2+z' - 'z,-x,-y' - '1/2+z,1/2-x,1/2-y' - '-y,z,x' - '1/2-y,1/2+z,1/2+x' - 'x,-y,-z' - '1/2+x,1/2-y,1/2-z' - '-x,z,-y' - '1/2-x,1/2+z,1/2-y' - 'z,-y,x' - '1/2+z,1/2-y,1/2+x' - '-y,x,-z' - '1/2-y,1/2+x,1/2-z' - 'x,-z,y' - '1/2+x,1/2-z,1/2+y' - '-z,y,-x' - '1/2-z,1/2+y,1/2-x' - 'y,-x,z' - '1/2+y,1/2-x,1/2+z' - '-x,-z,y' - '1/2-x,1/2-z,1/2+y' - 'z,y,-x' - '1/2+z,1/2+y,1/2-x' - '-y,-x,z' - '1/2-y,1/2-x,1/2+z' - 'x,z,-y' - '1/2+x,1/2+z,1/2-y' - '-z,-y,x' - '1/2-z,1/2-y,1/2+x' - 'y,x,-z' - '1/2+y,1/2+x,1/2-z' - '-z,-x,-y' - '1/2-z,1/2-x,1/2-y' - 'y,z,x' - '1/2+y,1/2+z,1/2+x' - '-x,-y,-z' - '1/2-x,1/2-y,1/2-z' - 'z,x,y' - '1/2+z,1/2+x,1/2+y' - '-y,-z,-x' - '1/2-y,1/2-z,1/2-x' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Cr 0.00000 0.00000 0.00000 - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Kimoto K' -'Nishida I' -_journal_name_full 'Journal of the Physical Society of Japan' -_journal_volume 22 -_journal_year 1967 -_journal_page_first 744 -_journal_page_last 756 -_publ_section_title -; - An electron diffraction study on the crystal structure of - a new modification of chromium -; -_database_code_amcsd 0014168 -_chemical_compound_source 'Synthetic' -_chemical_formula_sum 'Cr4' -_cell_length_a 4.588 -_cell_length_b 4.588 -_cell_length_c 4.588 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 96.576 -_exptl_crystal_density_diffrn 7.152 -_symmetry_space_group_name_H-M 'P m 3' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - 'z,x,-y' - 'z,-x,y' - '-z,x,y' - '-z,-x,-y' - 'y,-z,-x' - '-y,-z,x' - '-y,z,-x' - 'y,z,x' - 'x,-y,z' - '-x,y,z' - 'x,y,-z' - '-x,-y,-z' - '-z,-x,y' - '-z,x,-y' - 'z,-x,-y' - 'z,x,y' - '-y,z,x' - 'y,z,-x' - 'y,-z,x' - '-y,-z,-x' - '-x,y,-z' - 'x,-y,-z' - '-x,-y,z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_occupancy -Cr1 0.00000 0.00000 0.00000 1.00000 -Cr2 0.50000 0.50000 0.50000 1.00000 -Cr3 0.24800 0.04000 0.51000 0.25000 - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Bradley A J' -'Ollard E F' -_journal_name_full 'Nature' -_journal_volume 117 -_journal_year 1926 -_journal_page_first 122 -_journal_page_last 122 -_publ_section_title -; - Allotropy of chromium -; -_database_code_amcsd 0014671 -_chemical_compound_source 'Synthetic' -_chemical_formula_sum 'Cr' -_cell_length_a 2.714 -_cell_length_b 2.714 -_cell_length_c 4.410 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 28.131 -_exptl_crystal_density_diffrn 6.138 -_symmetry_space_group_name_H-M 'P 63/m m c' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - '-x,-x+y,1/2+z' - 'x,x-y,1/2-z' - '-x+y,-x,1/2-z' - 'x-y,x,1/2+z' - '-y,-x,z' - 'y,x,-z' - 'y,-x+y,-z' - '-y,x-y,z' - 'x-y,-y,1/2+z' - '-x+y,y,1/2-z' - 'x,y,1/2-z' - '-x,-y,1/2+z' - 'x,x-y,z' - '-x,-x+y,-z' - 'x-y,x,-z' - '-x+y,-x,z' - 'y,x,1/2+z' - '-y,-x,1/2-z' - '-y,x-y,1/2-z' - 'y,-x+y,1/2+z' - '-x+y,y,z' - 'x-y,-y,-z' - '-x,-y,-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Cr 0.33333 0.66667 0.25000 - -data_global -_chemical_name_mineral 'Chromium' -loop_ -_publ_author_name -'Hull A W' -'Davey W P' -_journal_name_full 'Physical Review' -_journal_volume 14 -_journal_year 1919 -_journal_page_first 540 -_journal_page_last 540 -_publ_section_title -; - Crystal structure of chromium -; -_database_code_amcsd 0015114 -_chemical_formula_sum 'Cr' -_cell_length_a 2.91 -_cell_length_b 2.91 -_cell_length_c 2.91 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.642 -_exptl_crystal_density_diffrn 7.008 -_symmetry_space_group_name_H-M 'I m 3 m' -loop_ -_space_group_symop_operation_xyz - 'x,y,z' - '1/2+x,1/2+y,1/2+z' - 'z,-x,y' - '1/2+z,1/2-x,1/2+y' - '-y,z,-x' - '1/2-y,1/2+z,1/2-x' - 'x,-y,z' - '1/2+x,1/2-y,1/2+z' - '-z,x,-y' - '1/2-z,1/2+x,1/2-y' - 'y,-z,x' - '1/2+y,1/2-z,1/2+x' - '-x,y,-z' - '1/2-x,1/2+y,1/2-z' - 'x,-z,-y' - '1/2+x,1/2-z,1/2-y' - '-z,y,x' - '1/2-z,1/2+y,1/2+x' - 'y,-x,-z' - '1/2+y,1/2-x,1/2-z' - '-x,z,y' - '1/2-x,1/2+z,1/2+y' - 'z,-y,-x' - '1/2+z,1/2-y,1/2-x' - '-y,x,z' - '1/2-y,1/2+x,1/2+z' - 'x,z,y' - '1/2+x,1/2+z,1/2+y' - '-z,-y,-x' - '1/2-z,1/2-y,1/2-x' - 'y,x,z' - '1/2+y,1/2+x,1/2+z' - '-x,-z,-y' - '1/2-x,1/2-z,1/2-y' - 'z,y,x' - '1/2+z,1/2+y,1/2+x' - '-y,-x,-z' - '1/2-y,1/2-x,1/2-z' - 'z,x,-y' - '1/2+z,1/2+x,1/2-y' - '-y,-z,x' - '1/2-y,1/2-z,1/2+x' - 'x,y,-z' - '1/2+x,1/2+y,1/2-z' - '-z,-x,y' - '1/2-z,1/2-x,1/2+y' - 'y,z,-x' - '1/2+y,1/2+z,1/2-x' - '-x,-y,z' - '1/2-x,1/2-y,1/2+z' - '-z,x,y' - '1/2-z,1/2+x,1/2+y' - 'y,-z,-x' - '1/2+y,1/2-z,1/2-x' - '-x,y,z' - '1/2-x,1/2+y,1/2+z' - 'z,-x,-y' - '1/2+z,1/2-x,1/2-y' - '-y,z,x' - '1/2-y,1/2+z,1/2+x' - 'x,-y,-z' - '1/2+x,1/2-y,1/2-z' - '-x,z,-y' - '1/2-x,1/2+z,1/2-y' - 'z,-y,x' - '1/2+z,1/2-y,1/2+x' - '-y,x,-z' - '1/2-y,1/2+x,1/2-z' - 'x,-z,y' - '1/2+x,1/2-z,1/2+y' - '-z,y,-x' - '1/2-z,1/2+y,1/2-x' - 'y,-x,z' - '1/2+y,1/2-x,1/2+z' - '-x,-z,y' - '1/2-x,1/2-z,1/2+y' - 'z,y,-x' - '1/2+z,1/2+y,1/2-x' - '-y,-x,z' - '1/2-y,1/2-x,1/2+z' - 'x,z,-y' - '1/2+x,1/2+z,1/2-y' - '-z,-y,x' - '1/2-z,1/2-y,1/2+x' - 'y,x,-z' - '1/2+y,1/2+x,1/2-z' - '-z,-x,-y' - '1/2-z,1/2-x,1/2-y' - 'y,z,x' - '1/2+y,1/2+z,1/2+x' - '-x,-y,-z' - '1/2-x,1/2-y,1/2-z' - 'z,x,y' - '1/2+z,1/2+x,1/2+y' - '-y,-z,-x' - '1/2-y,1/2-z,1/2-x' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Cr 0.00000 0.00000 0.00000 - diff --git a/jsmol/data/cl2o.gamess b/jsmol/data/cl2o.gamess deleted file mode 100644 index 87923d1..0000000 --- a/jsmol/data/cl2o.gamess +++ /dev/null @@ -1,2468 +0,0 @@ -1 ****************************************************** - * GAMESS VERSION = 1 DEC 1998 * - * FROM IOWA STATE UNIVERSITY * - * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * - * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * - * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * - * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * - * J.COMPUT.CHEM. 14, 1347-1363(1993) * - *********** POWER MACINTOSH (MAC) VERSION ************ - - EXECUTION OF GAMESS BEGUN 16:59:53 02-03-2000 - - ECHO OF THE FIRST FEW INPUT CARDS - - INPUT CARD>! - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE UNITS=ANGS $END - INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=200000 $END - INPUT CARD> $SCF DIRSCF=.True. $END - INPUT CARD> $GUESS GUESS=HUCKEL $END - INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 NDFUNC=1 $END - INPUT CARD> $DATA - INPUT CARD>RHF/6-31G*//RHF/3-21G* Cl2O - INPUT CARD>Cnv 2 - INPUT CARD> - INPUT CARD>O 8.0 0.00000 0.0 0.0 - INPUT CARD>Cl1 17.0 -1.5298 0.0 0.12681 - INPUT CARD> $END - 200000 WORDS OF MEMORY AVAILABLE - - BASIS OPTIONS - ------------- - GBASIS=N21 IGAUSS= 3 POLAR=POPLE - NDFUNC= 1 DIFFSP= F - NPFUNC= 0 DIFFS= F - - - RUN TITLE - --------- - RHF/6-31G*//RHF/3-21G* Cl2O - - THE POINT GROUP OF THE MOLECULE IS CNV - THE ORDER OF THE PRINCIPAL AXIS IS 2 - - ATOM ATOMIC COORDINATES (BOHR) - CHARGE X Y Z - O 8.0 .0000000000 .0000000000 .0000000000 - CL1 17.0 2.8909028160 .0000000000 .2396361525 - CL1 17.0 -2.8909028160 .0000000000 .2396361525 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.5350468 * 1.5350468 * - 2 CL1 1.5350468 * .0000000 3.0596000 - 3 CL1 1.5350468 * 3.0596000 .0000000 - - * ... LESS THAN 3.000 - - - ATOMIC BASIS SET - ---------------- - THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED - THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY - - SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS - - O - - 1 S 1 322.037000 3.209593 ( .059239) - 1 S 2 48.430800 4.599140 ( .351500) - 1 S 3 10.420600 2.925183 ( .707658) - - 2 L 4 7.402940 -1.293695 ( -.404453) 4.257230 ( .244586) - 2 L 5 1.576200 1.224712 ( 1.221560) 2.149757 ( .853955) - - 3 L 6 .373684 .340634 ( 1.000000) .416458 ( 1.000000) - - CL1 - - 9 S 7 1376.400000 10.401232 ( .064583) - 9 S 8 207.857000 14.839930 ( .380363) - 9 S 9 45.155400 8.419645 ( .678190) - - 10 L 10 60.801400 -1.532653 ( -.098764) 26.281741 ( .108598) - 10 L 11 13.976500 .263431 ( .051134) 17.668515 ( .458682) - 10 L 12 3.887100 1.955919 ( .991337) 4.683187 ( .601962) - - 11 L 13 1.352990 -.198847 ( -.222401) .455964 ( .219216) - 11 L 14 .526955 .521254 ( 1.182520) .526257 ( .822321) - - 12 L 15 .166714 .185947 ( 1.000000) .151847 ( 1.000000) - - 13 D 16 .750000 .994871 ( 1.000000) - - TOTAL NUMBER OF SHELLS = 13 - TOTAL NUMBER OF BASIS FUNCTIONS = 47 - NUMBER OF ELECTRONS = 42 - CHARGE OF MOLECULE = 0 - STATE MULTIPLICITY = 1 - NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 - NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 - TOTAL NUMBER OF ATOMS = 3 - THE NUCLEAR REPULSION ENERGY IS 143.7510427492 - - $CONTRL OPTIONS - --------------- - SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN - MPLEVL= 0 LOCAL =NONE UNITS =ANGS - MULT = 1 ICHARG= 0 MAXIT = 30 - NPRINT= 7 IREST = 0 COORD =UNIQUE - ECP =NONE NORMF = 0 NORMP = 0 - ITOL = 20 ICUT = 9 NZVAR = 0 - NOSYM = 0 INTTYP=POPLE GEOM =INPUT - PLTORB= F MOLPLT= F RPAC = F - AIMPAC= F FRIEND= CITYP =NONE - ISPHER= -1 QMTTOL= 1.0E-06 - - $SYSTEM OPTIONS - --------------- - KDIAG = 0 MEMORY= 200000 TIMLIM= 36000.0 SEC. - COREFL= F PTIME = F XDR = F - BALTYP=NXTVAL - - ---------------- - PROPERTIES INPUT - ---------------- - - MOMENTS FIELD POTENTIAL DENSITY - IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 - WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI - OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH - IEMINT= 0 IEFINT= 0 IEDINT= 0 - MORB = 0 - EXTRAPOLATION IN EFFECT - SOSCF IN EFFECT - - ---------------------- - INTEGRAL INPUT OPTIONS - ---------------------- - NOPK = 1 NORDER= 0 SCHWRZ= T - - ------------------------------- - INTEGRAL TRANSFORMATION OPTIONS - ------------------------------- - NWORD = 0 CUTOFF = 1.0E-09 - MPTRAN = 0 DIRTRF = T - AOINTS =DUP - - ------------------------------------------ - THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 - ------------------------------------------ - - DIMENSIONS OF THE SYMMETRY SUBSPACES ARE - A1 = 19 A2 = 5 B1 = 16 B2 = 7 - - ..... DONE SETTING UP THE RUN ..... - STEP CPU TIME = .22 TOTAL CPU TIME = .1 ( .0 MIN) - TOTAL WALL CLOCK TIME= .1 SECONDS, CPU UTILIZATION IS 100.00% - - - ----------------------------- - STATIONARY POINT LOCATION RUN - ----------------------------- - - OBTAINING INITIAL HESSIAN, HESS=GUESS - DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= .3333 - - PARAMETERS CONTROLLING GEOMETRY SEARCH ARE - METHOD =QA UPHESS =BFGS - NNEG = 0 NFRZ = 0 - NSTEP = 20 IFOLOW = 1 - HESS =GUESS RESTAR = F - IHREP = 0 HSSEND = F - NPRT = 0 NPUN = 0 - OPTTOL = 1.000E-04 RMIN = 1.500E-03 - RMAX = 1.000E-01 RLIM = 7.000E-02 - DXMAX = 3.000E-01 PURIFY = F - MOVIE = F TRUPD = T - TRMAX = 5.000E-01 TRMIN = 5.000E-02 - ITBMAT = 5 STPT = F - STSTEP = 1.000E-02 PROJCT= T -1NSERCH= 0 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 .0000000000 - CL1 17.0 -1.5298000000 .0000000000 .1268100000 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 .0000000000 - CL1 17.0 1.5298000000 .0000000000 .1268100000 - CL1 17.0 -1.5298000000 .0000000000 .1268100000 - - ******************** - 1 ELECTRON INTEGRALS - ******************** - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .02 TOTAL CPU TIME = .2 ( .0 MIN) - TOTAL WALL CLOCK TIME= .2 SECONDS, CPU UTILIZATION IS 100.00% - - GUESS OPTIONS - ------------- - GUESS =HUCKEL - NORB = 0 NORDER= 0 - TOLZ = 1.0E-08 TOLE = 1.0E-05 - MIX = F PRTMO = F - - INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. - HUCKEL GUESS REQUIRES 16495 WORDS. - - SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). - 21 ORBITALS ARE OCCUPIED ( 11 CORE ORBITALS). - 12=A1 13=B1 14=A1 15=B2 16=A1 17=B1 18=A2 - 19=B1 20=A1 21=B2 22=A1 23=B1 24=A1 25=A1 - 26=A1 27=A1 28=A1 29=A1 30=A1 31=A1 - ...... END OF INITIAL ORBITAL SELECTION ...... - STEP CPU TIME = .33 TOTAL CPU TIME = .5 ( .0 MIN) - TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 100.00% - - -------------------- - 2 ELECTRON INTEGRALS - -------------------- - - DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. - DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .02 TOTAL CPU TIME = .5 ( .0 MIN) - TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 100.00% - - ------------------- - RHF SCF CALCULATION - ------------------- - - NUCLEAR ENERGY = 143.7510427492 - MAXIT = 30 NPUNCH= 2 - EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T - DENSITY CONV= 2.00E-05 - SOSCF WILL OPTIMIZE 546 ORBITAL ROTATIONS, SOGTOL= .250 - MEMORY REQUIRED FOR RHF STEP= 34183 WORDS. - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - SCHWARZ INEQUALITY OVERHEAD: 1093 INTEGRALS, T= .00 - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. 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14 CL 2 Z .005541 .000000 -.003137 -.013217 -.000352 - 15 CL 2 S -.117477 .000000 -.015314 -.236026 .379798 - 16 CL 2 X -.071445 .000000 .034157 .635366 .102161 - 17 CL 2 Y .000000 .033552 .000000 .000000 .000000 - 18 CL 2 Z -.016066 .000000 .035585 .057555 .001657 - 19 CL 2 S .563686 .000000 -.007048 -.809666 -.537037 - 20 CL 2 X -.437116 .000000 .017419 .513721 .465104 - 21 CL 2 Y .000000 -.269857 .000000 .000000 .000000 - 22 CL 2 Z -.031887 .000000 -.267597 .075390 .033739 - 23 CL 2 XX .694052 .000000 -.057907 -.488221 -.362562 - 24 CL 2 YY -.415396 .000000 -.002501 .256999 .022529 - 25 CL 2 ZZ -.402441 .000000 .045361 .244320 .022622 - 26 CL 2 XY .000000 .325586 .000000 .000000 .000000 - 27 CL 2 XZ .134243 .000000 .320286 -.120058 -.020533 - 28 CL 2 YZ .000000 .027843 .000000 .000000 .000000 - 29 CL 3 S -.001997 .000000 -.000634 .014461 .003750 - 30 CL 3 S .031065 .000000 .003018 -.112877 -.050357 - 31 CL 3 X .030931 .000000 .007323 -.132271 .028690 - 32 CL 3 Y .000000 -.002738 .000000 .000000 .000000 - 33 CL 3 Z -.005541 .000000 -.003137 .013217 -.000352 - 34 CL 3 S .117477 .000000 -.015314 .236026 .379798 - 35 CL 3 X -.071445 .000000 -.034157 .635366 -.102161 - 36 CL 3 Y .000000 .033552 .000000 .000000 .000000 - 37 CL 3 Z .016066 .000000 .035585 -.057555 .001657 - 38 CL 3 S -.563686 .000000 -.007048 .809666 -.537037 - 39 CL 3 X -.437116 .000000 -.017419 .513721 -.465104 - 40 CL 3 Y .000000 -.269857 .000000 .000000 .000000 - 41 CL 3 Z .031887 .000000 -.267597 -.075390 .033739 - 42 CL 3 XX -.694052 .000000 -.057907 .488221 -.362562 - 43 CL 3 YY .415396 .000000 -.002501 -.256999 .022529 - 44 CL 3 ZZ .402441 .000000 .045361 -.244320 .022622 - 45 CL 3 XY .000000 -.325586 .000000 .000000 .000000 - 46 CL 3 XZ .134243 .000000 -.320286 -.120058 .020533 - 47 CL 3 YZ .000000 .027843 .000000 .000000 .000000 - - 46 47 - 4.1820 4.3714 - A1 B1 - 1 O 1 S -.018953 .000000 - 2 O 1 S .080702 .000000 - 3 O 1 X .000000 -.076541 - 4 O 1 Y .000000 .000000 - 5 O 1 Z .001977 .000000 - 6 O 1 S -.128871 .000000 - 7 O 1 X .000000 .531377 - 8 O 1 Y .000000 .000000 - 9 O 1 Z .012899 .000000 - 10 CL 2 S .085971 .083769 - 11 CL 2 S -1.100503 -1.104994 - 12 CL 2 X .005691 -.039201 - 13 CL 2 Y .000000 .000000 - 14 CL 2 Z -.000156 -.002816 - 15 CL 2 S 3.433292 3.445270 - 16 CL 2 X -.021249 .182167 - 17 CL 2 Y .000000 .000000 - 18 CL 2 Z .001461 .011490 - 19 CL 2 S .531220 .456341 - 20 CL 2 X .003976 .034637 - 21 CL 2 Y .000000 .000000 - 22 CL 2 Z -.008435 .019423 - 23 CL 2 XX -1.600545 -1.785124 - 24 CL 2 YY -1.620103 -1.623800 - 25 CL 2 ZZ -1.619354 -1.626513 - 26 CL 2 XY .000000 .000000 - 27 CL 2 XZ .006683 -.027589 - 28 CL 2 YZ .000000 .000000 - 29 CL 3 S .085971 -.083769 - 30 CL 3 S -1.100503 1.104994 - 31 CL 3 X -.005691 -.039201 - 32 CL 3 Y .000000 .000000 - 33 CL 3 Z -.000156 .002816 - 34 CL 3 S 3.433292 -3.445270 - 35 CL 3 X .021249 .182167 - 36 CL 3 Y .000000 .000000 - 37 CL 3 Z .001461 -.011490 - 38 CL 3 S .531220 -.456341 - 39 CL 3 X -.003976 .034637 - 40 CL 3 Y .000000 .000000 - 41 CL 3 Z -.008435 -.019423 - 42 CL 3 XX -1.600545 1.785124 - 43 CL 3 YY -1.620103 1.623800 - 44 CL 3 ZZ -1.619354 1.626513 - 45 CL 3 XY .000000 .000000 - 46 CL 3 XZ -.006683 -.027589 - 47 CL 3 YZ .000000 .000000 - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 4.55 TOTAL CPU TIME = 5.1 ( .1 MIN) - TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 100.00% - - ----------------- - ENERGY COMPONENTS - ----------------- - - WAVEFUNCTION NORMALIZATION = 1.0000000000 - - ONE ELECTRON ENERGY = -1652.9780498267 - TWO ELECTRON ENERGY = 520.2058021062 - NUCLEAR REPULSION ENERGY = 143.7510427492 - ------------------ - TOTAL ENERGY = -989.0212049713 - - ELECTRON-ELECTRON POTENTIAL ENERGY = 520.2058021062 - NUCLEUS-ELECTRON POTENTIAL ENERGY = -2635.0653650277 - NUCLEUS-NUCLEUS POTENTIAL ENERGY = 143.7510427492 - ------------------ - TOTAL POTENTIAL ENERGY = -1971.1085201722 - TOTAL KINETIC ENERGY = 982.0873152009 - VIRIAL RATIO (V/T) = 2.0070603598 - - ...... PI ENERGY ANALYSIS ...... - - ENERGY ANALYSIS: - FOCK ENERGY= -612.5664374648 - BARE H ENERGY= -1652.9780498267 - ELECTRONIC ENERGY = -1132.7722436458 - KINETIC ENERGY= 982.0873152009 - N-N REPULSION= 143.7510427492 - TOTAL ENERGY= -989.0212008966 - SIGMA PART(1+2)= -987.7648495689 - (K,V1,2)= 885.9917282474 -2284.3929785809 410.6364007645 - PI PART(1+2)= -145.0073940768 - (K,V1,2)= 96.0955869535 -350.6723864467 109.5694054164 - SIGMA SKELETON, ERROR= -844.0138068197 .0000000000 - MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - ...... END OF PI ENERGY ANALYSIS ...... - - --------------------------------------- - MULLIKEN AND LOWDIN POPULATION ANALYSES - --------------------------------------- - - MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL - - 1 2 3 4 5 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 -.000090 .000004 1.996355 -.001045 -.000038 - 2 1.000045 .999998 .001823 1.000523 1.000019 - 3 1.000045 .999998 .001823 1.000523 1.000019 - - 6 7 8 9 10 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 -.004691 -.000339 -.000007 .000000 .000044 - 2 1.002346 1.000169 1.000003 1.000000 .999978 - 3 1.002346 1.000169 1.000003 1.000000 .999978 - - 11 12 13 14 15 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 .000044 1.439649 .452415 .307969 .716417 - 2 .999978 .280176 .773792 .846016 .641791 - 3 .999978 .280176 .773792 .846016 .641791 - - 16 17 18 19 20 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 1.228480 1.215259 .000000 .000631 .719313 - 2 .385760 .392370 1.000000 .999684 .640343 - 3 .385760 .392370 1.000000 .999684 .640343 - - 21 - - 2.000000 - - 1 .724142 - 2 .637929 - 3 .637929 - - ----- POPULATIONS IN EACH AO ----- - MULLIKEN LOWDIN - 1 O 1 S 1.98392 1.97606 - 2 O 1 S .38736 .52173 - 3 O 1 X .47594 .46458 - 4 O 1 Y .88380 .91081 - 5 O 1 Z .86934 .89534 - 6 O 1 S 1.37698 .92422 - 7 O 1 X .68769 .67333 - 8 O 1 Y 1.06887 1.03470 - 9 O 1 Z 1.06061 1.02792 - 10 CL 2 S 1.99480 1.99713 - 11 CL 2 S 1.86767 1.88087 - 12 CL 2 X 1.95390 1.92001 - 13 CL 2 Y 1.97511 1.95957 - 14 CL 2 Z 1.97504 1.95945 - 15 CL 2 S 1.23484 .63769 - 16 CL 2 X .51733 .50626 - 17 CL 2 Y 1.18288 1.14129 - 18 CL 2 Z 1.18108 1.13947 - 19 CL 2 S .76859 .59354 - 20 CL 2 X .13866 .35128 - 21 CL 2 Y .84363 .89669 - 22 CL 2 Z .83985 .89391 - 23 CL 2 XX .04877 .28768 - 24 CL 2 YY .01855 .28113 - 25 CL 2 ZZ .01861 .28084 - 26 CL 2 XY .02190 .02950 - 27 CL 2 XZ .02137 .02914 - 28 CL 2 YZ .00015 .00020 - 29 CL 3 S 1.99480 1.99713 - 30 CL 3 S 1.86767 1.88087 - 31 CL 3 X 1.95390 1.92001 - 32 CL 3 Y 1.97511 1.95957 - 33 CL 3 Z 1.97504 1.95945 - 34 CL 3 S 1.23484 .63769 - 35 CL 3 X .51733 .50626 - 36 CL 3 Y 1.18288 1.14129 - 37 CL 3 Z 1.18108 1.13947 - 38 CL 3 S .76859 .59354 - 39 CL 3 X .13866 .35128 - 40 CL 3 Y .84363 .89669 - 41 CL 3 Z .83985 .89391 - 42 CL 3 XX .04877 .28768 - 43 CL 3 YY .01855 .28113 - 44 CL 3 ZZ .01861 .28084 - 45 CL 3 XY .02190 .02950 - 46 CL 3 XZ .02137 .02914 - 47 CL 3 YZ .00015 .00020 - - ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- - (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) - - 1 2 3 - - 1 8.7431683 - 2 .0256720 16.5816245 - 3 .0256720 -.0045527 16.5816245 - - TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS - ATOM MULL.POP. CHARGE LOW.POP. CHARGE - 1 O 8.794512 -.794512 8.428694 -.428694 - 2 CL1 16.602744 .397256 16.785653 .214347 - 3 CL1 16.602744 .397256 16.785653 .214347 - - ------------------------------- - BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 - ------------------------------- - - BOND BOND BOND - ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER - 1 2 1.535 .733 1 3 1.535 .733 2 3 3.060 .085 - - TOTAL BONDED FREE - ATOM VALENCE VALENCE VALENCE - 1 O 1.466 1.466 .000 - 2 CL1 .818 .818 .000 - 3 CL1 .818 .818 .000 - - --------------------- - ELECTROSTATIC MOMENTS - --------------------- - - POINT 1 X Y Z (BOHR) CHARGE - .000000 .000000 .195032 .00 (A.U.) - DX DY DZ /D/ (DEBYE) - .000000 .000000 .312766 .312766 - ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = .28 TOTAL CPU TIME = 5.3 ( .1 MIN) - TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 100.00% - - BEGINNING ONE ELECTRON GRADIENT... - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .07 TOTAL CPU TIME = 5.4 ( .1 MIN) - TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 100.00% - - ---------------------- - GRADIENT OF THE ENERGY - ---------------------- - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - SCHWARZ SCREENING SKIPPED 441 BLOCKS, COMPUTED 1507 BLOCKS - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.07 TOTAL CPU TIME = 6.5 ( .1 MIN) - TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 0 ENERGY= -989.0212050 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0446346 - 2 CL1 17.0 -.0807671 .0000000 -.0223173 - 3 CL1 17.0 .0807671 .0000000 -.0223173 - - MAXIMUM GRADIENT = .0807671 RMS GRADIENT = .0422098 - FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .379707 - TRIM/QA LAMBDA FOR NON-TS MODES = -.08860596 - TRIM/QA STEP HAS LENGTH = .300000 - RADIUS OF STEP TAKEN= .30000 CURRENT TRUST RADIUS= .30000 -1NSERCH= 1 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.0559641320 - CL1 17.0 -1.6310536280 .0000000000 .1547920660 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.0559641320 - CL1 17.0 1.6310536280 .0000000000 .1547920660 - CL1 17.0 -1.6310536280 .0000000000 .1547920660 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.6446137 * 1.6446137 * - 2 CL1 1.6446137 * .0000000 3.2621073 - 3 CL1 1.6446137 * 3.2621073 .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .22 TOTAL CPU TIME = 6.7 ( .1 MIN) - TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .18 TOTAL CPU TIME = 6.9 ( .1 MIN) - TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.025159996 -989.025159996 .038378500 .044305465 104565 539 - 2 1 0 -989.038730486 -.013570490 .027399291 .012033444 104276 644 - 3 2 0 -989.041316048 -.002585562 .011387845 .008736748 104227 651 - 4 3 0 -989.041785766 -.000469719 .014816979 .003180162 103841 672 - 5 4 0 -989.042039100 -.000253334 .005230033 .001885255 103946 667 - 6 5 0 -989.042089160 -.000050060 .003696890 .001090920 103343 693 - 7 6 0 -989.042113367 -.000024207 .000872376 .000477418 103314 696 - 8 7 0 -989.042115629 -.000002262 .000317009 .000190227 101435 757 - 9 8 0 -989.042116072 -.000000442 .000131250 .000068920 100727 779 - 10 9 0 -989.042116119 -.000000047 .000041081 .000024595 99745 808 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( .3 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .3 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.0421161187 AFTER 10 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 3.88 TOTAL CPU TIME = 10.8 ( .2 MIN) - TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .10 TOTAL CPU TIME = 10.9 ( .2 MIN) - TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.00 TOTAL CPU TIME = 11.9 ( .2 MIN) - TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 1 ENERGY= -989.0421161 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0561220 - 2 CL1 17.0 .0037261 .0000000 -.0280610 - 3 CL1 17.0 -.0037261 .0000000 -.0280610 - - MAXIMUM GRADIENT = .0561220 RMS GRADIENT = .0229790 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0209111474 - PREDICTED ENERGY CHANGE WAS -.0229816830 RATIO= .910 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .329103 - RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .50000 -1NSERCH= 2 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.1915042876 - CL1 17.0 -1.6682885076 .0000000000 .2225621438 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.1915042876 - CL1 17.0 1.6682885076 .0000000000 .2225621438 - CL1 17.0 -1.6682885076 .0000000000 .2225621438 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7189059 * 1.7189059 * - 2 CL1 1.7189059 * .0000000 3.3365770 - 3 CL1 1.7189059 * 3.3365770 .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .33 TOTAL CPU TIME = 12.2 ( .2 MIN) - TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .17 TOTAL CPU TIME = 12.4 ( .2 MIN) - TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.040353640 -989.040353640 .036690383 .036504718 102875 610 - 2 1 0 -989.058110118 -.017756478 .052047359 .014945390 102718 663 - 3 2 0 -989.063119167 -.005009049 .013888932 .009192308 102684 667 - 4 3 0 -989.063840630 -.000721463 .006935611 .003394555 102267 695 - 5 4 0 -989.064030085 -.000189455 .002963382 .001166804 102074 710 - 6 5 0 -989.064060237 -.000030152 .002244428 .000624716 101189 742 - 7 6 0 -989.064072740 -.000012503 .000989347 .000280471 101044 748 - 8 7 0 -989.064074660 -.000001920 .000424482 .000200697 100011 785 - 9 8 0 -989.064075095 -.000000436 .000093541 .000060254 99362 803 - 10 9 0 -989.064075139 -.000000044 .000023801 .000013578 98731 822 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 3.7 SECONDS ( .4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .5 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.0640751395 AFTER 10 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 4.42 TOTAL CPU TIME = 16.8 ( .3 MIN) - TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .12 TOTAL CPU TIME = 16.9 ( .3 MIN) - TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.00 TOTAL CPU TIME = 17.9 ( .3 MIN) - TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 2 ENERGY= -989.0640751 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0602648 - 2 CL1 17.0 .0295392 .0000000 -.0301324 - 3 CL1 17.0 -.0295392 .0000000 -.0301324 - - MAXIMUM GRADIENT = .0602648 RMS GRADIENT = .0282703 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0219590208 - PREDICTED ENERGY CHANGE WAS -.0105188788 RATIO= 2.088 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = 7.125759 - TRIM/QA LAMBDA FOR NON-TS MODES = -.18426355 - TRIM/QA STEP HAS LENGTH = .329103 - RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 -1NSERCH= 3 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.3330511667 - CL1 17.0 -1.6800421179 .0000000000 .2933355833 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.3330511667 - CL1 17.0 1.6800421179 .0000000000 .2933355833 - CL1 17.0 -1.6800421179 .0000000000 .2933355833 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7930147 * 1.7930147 * - 2 CL1 1.7930147 * .0000000 3.3600842 - 3 CL1 1.7930147 * 3.3600842 .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .25 TOTAL CPU TIME = 18.1 ( .3 MIN) - TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .20 TOTAL CPU TIME = 18.4 ( .3 MIN) - TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.063560489 -989.063560489 .039507587 .033495807 101773 623 - 2 1 0 -989.076056679 -.012496190 .029323433 .012925882 101541 690 - 3 2 0 -989.079255430 -.003198751 .009049397 .008043877 101468 696 - 4 3 0 -989.079856016 -.000600586 .005240646 .002580418 100695 737 - 5 4 0 -989.079977264 -.000121247 .001682022 .001110333 100351 749 - 6 5 0 -989.079988147 -.000010883 .000517931 .000281063 99350 789 - 7 6 0 -989.079989820 -.000001673 .000156219 .000086834 98789 809 - 8 7 0 -989.079989968 -.000000148 .000097403 .000038598 97702 827 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 2.9 SECONDS ( .4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .4 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.0799899682 AFTER 8 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 3.63 TOTAL CPU TIME = 22.0 ( .4 MIN) - TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .12 TOTAL CPU TIME = 22.1 ( .4 MIN) - TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = .93 TOTAL CPU TIME = 23.0 ( .4 MIN) - TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 3 ENERGY= -989.0799900 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0235773 - 2 CL1 17.0 .0512017 .0000000 -.0117887 - 3 CL1 17.0 -.0512017 .0000000 -.0117887 - - MAXIMUM GRADIENT = .0512017 RMS GRADIENT = .0259852 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0159148287 - PREDICTED ENERGY CHANGE WAS -.0214125286 RATIO= .743 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .342042 - TRIM/QA LAMBDA FOR NON-TS MODES = -.00569229 - TRIM/QA STEP HAS LENGTH = .329103 - RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 -1NSERCH= 4 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.4513469149 - CL1 17.0 -1.6117093033 .0000000000 .3524834574 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.4513469149 - CL1 17.0 1.6117093033 .0000000000 .3524834574 - CL1 17.0 -1.6117093033 .0000000000 .3524834574 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.8010414 * 1.8010414 * - 2 CL1 1.8010414 * .0000000 3.2234186 - 3 CL1 1.8010414 * 3.2234186 .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .08 TOTAL CPU TIME = 23.1 ( .4 MIN) - TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .22 TOTAL CPU TIME = 23.3 ( .4 MIN) - TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.086980153 -989.086980153 .020217958 .020156273 104079 549 - 2 1 0 -989.093522401 -.006542247 .021276703 .010316025 103635 664 - 3 2 0 -989.095715325 -.002192925 .010984404 .005385130 103519 674 - 4 3 0 -989.096047704 -.000332378 .003089477 .003227819 102782 718 - 5 4 0 -989.096131477 -.000083773 .001395035 .000729275 102110 739 - 6 5 0 -989.096139083 -.000007606 .000473389 .000195809 101066 768 - 7 6 0 -989.096139857 -.000000774 .000294365 .000127635 100324 794 - 8 7 0 -989.096140068 -.000000211 .000060607 .000040252 99604 809 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 2.7 SECONDS ( .3 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .3 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.0961400678 AFTER 8 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 3.17 TOTAL CPU TIME = 26.5 ( .4 MIN) - TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .07 TOTAL CPU TIME = 26.6 ( .4 MIN) - TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = .97 TOTAL CPU TIME = 27.5 ( .5 MIN) - TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 4 ENERGY= -989.0961401 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 -.0064981 - 2 CL1 17.0 .0500299 .0000000 .0032491 - 3 CL1 17.0 -.0500299 .0000000 .0032491 - - MAXIMUM GRADIENT = .0500299 RMS GRADIENT = .0237331 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0161500997 - PREDICTED ENERGY CHANGE WAS -.0108729201 RATIO= 1.485 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .567160 - TRIM/QA LAMBDA FOR NON-TS MODES = -.06681224 - TRIM/QA STEP HAS LENGTH = .329103 - RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 -1NSERCH= 5 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5021515162 - CL1 17.0 -1.4966921049 .0000000000 .3778857581 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5021515162 - CL1 17.0 1.4966921049 .0000000000 .3778857581 - CL1 17.0 -1.4966921049 .0000000000 .3778857581 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7362468 * 1.7362468 * - 2 CL1 1.7362468 * .0000000 2.9933842 * - 3 CL1 1.7362468 * 2.9933842 * .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .08 TOTAL CPU TIME = 27.6 ( .5 MIN) - TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .20 TOTAL CPU TIME = 27.8 ( .5 MIN) - TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.104986313 -989.104986313 .017977802 .019122997 109060 483 - 2 1 0 -989.109914805 -.004928493 .023048026 .009077144 108564 580 - 3 2 0 -989.111245291 -.001330486 .011605998 .006659514 108489 586 - 4 3 0 -989.111568004 -.000322713 .003939775 .001848995 107622 635 - 5 4 0 -989.111608871 -.000040867 .000628394 .000535494 106688 669 - 6 5 0 -989.111611332 -.000002461 .000252858 .000150660 105098 723 - 7 6 0 -989.111611584 -.000000252 .000127165 .000065883 103076 768 - 8 7 0 -989.111611628 -.000000045 .000031951 .000017149 101427 795 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 2.8 SECONDS ( .3 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .2 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.1116116283 AFTER 8 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 3.23 TOTAL CPU TIME = 31.1 ( .5 MIN) - TOTAL WALL CLOCK TIME= 31.1 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .10 TOTAL CPU TIME = 31.1 ( .5 MIN) - TOTAL WALL CLOCK TIME= 31.1 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.05 TOTAL CPU TIME = 32.2 ( .5 MIN) - TOTAL WALL CLOCK TIME= 32.2 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 5 ENERGY= -989.1116116 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 -.0027548 - 2 CL1 17.0 .0227902 .0000000 .0013774 - 3 CL1 17.0 -.0227902 .0000000 .0013774 - - MAXIMUM GRADIENT = .0227902 RMS GRADIENT = .0108021 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0154715605 - PREDICTED ENERGY CHANGE WAS -.0140243299 RATIO= 1.103 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .278075 - RADIUS OF STEP TAKEN= .27808 CURRENT TRUST RADIUS= .46542 -1NSERCH= 6 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5459529787 - CL1 17.0 -1.3998014505 .0000000000 .3997864894 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5459529787 - CL1 17.0 1.3998014505 .0000000000 .3997864894 - CL1 17.0 -1.3998014505 .0000000000 .3997864894 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.6893393 * 1.6893393 * - 2 CL1 1.6893393 * .0000000 2.7996029 * - 3 CL1 1.6893393 * 2.7996029 * .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .07 TOTAL CPU TIME = 32.3 ( .5 MIN) - TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .20 TOTAL CPU TIME = 32.5 ( .5 MIN) - TOTAL WALL CLOCK TIME= 32.5 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.108927357 -989.108927357 .017938260 .017237834 113489 425 - 2 1 0 -989.113164621 -.004237263 .019567536 .007363088 113146 515 - 3 2 0 -989.114230407 -.001065786 .009789317 .004720427 113057 521 - 4 3 0 -989.114438065 -.000207658 .002176766 .001840914 112405 563 - 5 4 0 -989.114464339 -.000026274 .000470469 .000458142 111349 609 - 6 5 0 -989.114466069 -.000001730 .000206803 .000102700 109602 662 - 7 6 0 -989.114466225 -.000000156 .000105600 .000052733 106311 735 - 8 7 0 -989.114466252 -.000000028 .000014881 .000007690 105563 752 - 9 8 0 -989.114466254 -.000000001 .000004524 .000001529 99501 825 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( .4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .6 SECONDS ( .1 SEC/ITER) - - FINAL ENERGY IS -989.1144662537 AFTER 9 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 4.08 TOTAL CPU TIME = 36.5 ( .6 MIN) - TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .10 TOTAL CPU TIME = 36.6 ( .6 MIN) - TOTAL WALL CLOCK TIME= 36.6 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.10 TOTAL CPU TIME = 37.8 ( .6 MIN) - TOTAL WALL CLOCK TIME= 37.8 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 6 ENERGY= -989.1144663 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0045391 - 2 CL1 17.0 -.0092102 .0000000 -.0022695 - 3 CL1 17.0 .0092102 .0000000 -.0022695 - - MAXIMUM GRADIENT = .0092102 RMS GRADIENT = .0047207 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0028546255 - PREDICTED ENERGY CHANGE WAS -.0040017981 RATIO= .713 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .064658 - RADIUS OF STEP TAKEN= .06466 CURRENT TRUST RADIUS= .27808 -1NSERCH= 7 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5418388510 - CL1 17.0 -1.4237316464 .0000000000 .3977294255 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5418388510 - CL1 17.0 1.4237316464 .0000000000 .3977294255 - CL1 17.0 -1.4237316464 .0000000000 .3977294255 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7058137 * 1.7058137 * - 2 CL1 1.7058137 * .0000000 2.8474633 * - 3 CL1 1.7058137 * 2.8474633 * .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .23 TOTAL CPU TIME = 38.0 ( .6 MIN) - TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .20 TOTAL CPU TIME = 38.2 ( .6 MIN) - TOTAL WALL CLOCK TIME= 38.2 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.114474722 -989.114474722 .004354933 .005228798 112355 441 - 2 1 0 -989.114726398 -.000251676 .003790804 .001797738 111146 584 - 3 2 0 -989.114782530 -.000056132 .002073370 .001410784 110656 606 - 4 3 0 -989.114794822 -.000012292 .001058043 .000337952 109338 649 - 5 4 0 -989.114797428 -.000002606 .000127471 .000125921 108523 667 - 6 5 0 -989.114797527 -.000000099 .000067434 .000036778 105536 741 - 7 6 0 -989.114797538 -.000000011 .000016455 .000012309 101507 787 - 8 7 0 -989.114797538 .000000001 .000009324 .000004887 99015 830 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 3.0 SECONDS ( .4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .5 SECONDS ( .1 SEC/ITER) - - FINAL ENERGY IS -989.1147975378 AFTER 8 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 3.73 TOTAL CPU TIME = 41.9 ( .7 MIN) - TOTAL WALL CLOCK TIME= 41.9 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .10 TOTAL CPU TIME = 42.0 ( .7 MIN) - TOTAL WALL CLOCK TIME= 42.0 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.27 TOTAL CPU TIME = 43.3 ( .7 MIN) - TOTAL WALL CLOCK TIME= 43.3 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 7 ENERGY= -989.1147975 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 -.0014548 - 2 CL1 17.0 .0013359 .0000000 .0007274 - 3 CL1 17.0 -.0013359 .0000000 .0007274 - - MAXIMUM GRADIENT = .0014548 RMS GRADIENT = .0008656 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0003312841 - PREDICTED ENERGY CHANGE WAS -.0003900333 RATIO= .849 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .006543 - RADIUS OF STEP TAKEN= .00654 CURRENT TRUST RADIUS= .09144 -1NSERCH= 8 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5398938352 - CL1 17.0 -1.4219550383 .0000000000 .3967569176 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5398938352 - CL1 17.0 1.4219550383 .0000000000 .3967569176 - CL1 17.0 -1.4219550383 .0000000000 .3967569176 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7027245 * 1.7027245 * - 2 CL1 1.7027245 * .0000000 2.8439101 * - 3 CL1 1.7027245 * 2.8439101 * .0000000 - - * ... LESS THAN 3.000 - - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = .07 TOTAL CPU TIME = 43.4 ( .7 MIN) - TOTAL WALL CLOCK TIME= 43.4 SECONDS, CPU UTILIZATION IS 100.00% - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = .17 TOTAL CPU TIME = 43.5 ( .7 MIN) - TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 100.00% - - DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T - - NONZERO BLOCKS - ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.114797795 -989.114797795 .000842929 .000714516 112447 441 - 2 1 0 -989.114804140 -.000006346 .000617682 .000392446 109064 663 - 3 2 0 -989.114805325 -.000001185 .000195443 .000207401 107275 702 - 4 3 0 -989.114805455 -.000000130 .000079436 .000035593 105209 745 - 5 4 0 -989.114805472 -.000000017 .000028363 .000014614 101983 791 - 6 5 0 -989.114805474 -.000000003 .000005629 .000004593 100161 814 - 7 6 0 -989.114805476 -.000000001 .000001766 .000001105 94964 882 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 2.6 SECONDS ( .4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.1148054755 AFTER 7 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 2.97 TOTAL CPU TIME = 46.5 ( .8 MIN) - TOTAL WALL CLOCK TIME= 46.5 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .15 TOTAL CPU TIME = 46.6 ( .8 MIN) - TOTAL WALL CLOCK TIME= 46.6 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 1.08 TOTAL CPU TIME = 47.7 ( .8 MIN) - TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 100.00% - - NSERCH= 8 ENERGY= -989.1148055 - - ----------------------- - GRADIENT (HARTREE/BOHR) - ----------------------- - ATOM ZNUC DE/DX DE/DY DE/DZ - -------------------------------------------------------------- - 1 O 8.0 .0000000 .0000000 .0002445 - 2 CL1 17.0 .0000146 .0000000 -.0001223 - 3 CL1 17.0 -.0000146 .0000000 -.0001223 - - MAXIMUM GRADIENT = .0002445 RMS GRADIENT = .0001001 - HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -.0000079377 - PREDICTED ENERGY CHANGE WAS -.0000084954 RATIO= .934 - MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP - NR STEP HAS LENGTH = .002265 - RADIUS OF STEP TAKEN= .00227 CURRENT TRUST RADIUS= .05000 -1NSERCH= 9 - - COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5406785960 - CL1 17.0 -1.4214484169 .0000000000 .3971492980 - COORDINATES OF ALL ATOMS ARE (ANGS) - ATOM CHARGE X Y Z - ------------------------------------------------------------ - O 8.0 .0000000000 .0000000000 -.5406785960 - CL1 17.0 1.4214484169 .0000000000 .3971492980 - CL1 17.0 -1.4214484169 .0000000000 .3971492980 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - O CL1 CL1 - - 1 O .0000000 1.7029494 * 1.7029494 * - 2 CL1 1.7029494 * .0000000 2.8428968 * - 3 CL1 1.7029494 * 2.8428968 * .0000000 - - * ... 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GRAD INTEGRALS SKIPPED - ---------------START SECOND ORDER SCF--------------- - 1 0 0 -989.114805081 -989.114805081 .000239802 .000192722 112472 439 - 2 1 0 -989.114805556 -.000000475 .000191384 .000072811 105852 733 - 3 2 0 -989.114805681 -.000000125 .000076592 .000038256 105778 737 - 4 3 0 -989.114805700 -.000000019 .000015863 .000016465 101675 786 - 5 4 0 -989.114805703 -.000000003 .000008868 .000004481 99993 813 - - ----------------- - DENSITY CONVERGED - ----------------- - TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( .3 SEC/ITER) - FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 - TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) - - FINAL ENERGY IS -989.1148057027 AFTER 5 ITERATIONS - ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 2.05 TOTAL CPU TIME = 50.0 ( .8 MIN) - TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 100.00% - ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = .10 TOTAL CPU TIME = 50.1 ( .8 MIN) - TOTAL WALL CLOCK TIME= 50.1 SECONDS, CPU UTILIZATION IS 100.00% - - THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. - USING 193644 WORDS OF MEMORY. - - ...... 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PI ENERGY ANALYSIS ...... - - ENERGY ANALYSIS: - FOCK ENERGY= -612.5815097519 - BARE H ENERGY= -1642.2805557025 - ELECTRONIC ENERGY = -1127.4310327272 - KINETIC ENERGY= 981.7909386265 - N-N REPULSION= 138.3162221591 - TOTAL ENERGY= -989.1148105681 - SIGMA PART(1+2)= -983.4321144946 - (K,V1,2)= 885.6944121021 -2275.4672313502 406.3407047535 - PI PART(1+2)= -143.9989182326 - (K,V1,2)= 96.0965265243 -348.6042629787 108.5088182218 - SIGMA SKELETON, ERROR= -845.1158923355 .0000000000 - MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - ...... END OF PI ENERGY ANALYSIS ...... - - --------------------------------------- - MULLIKEN AND LOWDIN POPULATION ANALYSES - --------------------------------------- - - MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL - - 1 2 3 4 5 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 .000002 -.000007 1.997732 -.000016 -.000084 - 2 .999999 1.000004 .001134 1.000008 1.000042 - 3 .999999 1.000004 .001134 1.000008 1.000042 - - 6 7 8 9 10 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 -.000565 -.000570 -.000024 .000013 .000000 - 2 1.000283 1.000285 1.000012 .999993 1.000000 - 3 1.000283 1.000285 1.000012 .999993 1.000000 - - 11 12 13 14 15 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 .000035 1.537934 .203887 .416811 1.383762 - 2 .999982 .231033 .898056 .791595 .308119 - 3 .999982 .231033 .898056 .791595 .308119 - - 16 17 18 19 20 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 .857401 1.012139 .000000 .433182 .023463 - 2 .571300 .493930 1.000000 .783409 .988269 - 3 .571300 .493930 1.000000 .783409 .988269 - - 21 - - 2.000000 - - 1 .594113 - 2 .702944 - 3 .702944 - - ----- POPULATIONS IN EACH AO ----- - MULLIKEN LOWDIN - 1 O 1 S 1.98684 1.98209 - 2 O 1 S .44786 .61950 - 3 O 1 X .43275 .41786 - 4 O 1 Y .93571 .95129 - 5 O 1 Z .59753 .59663 - 6 O 1 S 1.52236 1.11820 - 7 O 1 X .65140 .66936 - 8 O 1 Y 1.04220 1.02474 - 9 O 1 Z .84256 .84577 - 10 CL 2 S 1.99480 1.99715 - 11 CL 2 S 1.86772 1.88106 - 12 CL 2 X 1.96144 1.93348 - 13 CL 2 Y 1.97454 1.95872 - 14 CL 2 Z 1.96976 1.94918 - 15 CL 2 S 1.23394 .64357 - 16 CL 2 X .74451 .72664 - 17 CL 2 Y 1.16601 1.12843 - 18 CL 2 Z 1.00886 .97424 - 19 CL 2 S .80298 .60607 - 20 CL 2 X .42199 .54720 - 21 CL 2 Y .86200 .91386 - 22 CL 2 Z .67957 .76701 - 23 CL 2 XX .02694 .27321 - 24 CL 2 YY .01499 .28035 - 25 CL 2 ZZ .01478 .27138 - 26 CL 2 XY .00582 .00748 - 27 CL 2 XZ .01706 .02475 - 28 CL 2 YZ .00268 .00348 - 29 CL 3 S 1.99480 1.99715 - 30 CL 3 S 1.86772 1.88106 - 31 CL 3 X 1.96144 1.93348 - 32 CL 3 Y 1.97454 1.95872 - 33 CL 3 Z 1.96976 1.94918 - 34 CL 3 S 1.23394 .64357 - 35 CL 3 X .74451 .72664 - 36 CL 3 Y 1.16601 1.12843 - 37 CL 3 Z 1.00886 .97424 - 38 CL 3 S .80298 .60607 - 39 CL 3 X .42199 .54720 - 40 CL 3 Y .86200 .91386 - 41 CL 3 Z .67957 .76701 - 42 CL 3 XX .02694 .27321 - 43 CL 3 YY .01499 .28035 - 44 CL 3 ZZ .01478 .27138 - 45 CL 3 XY .00582 .00748 - 46 CL 3 XZ .01706 .02475 - 47 CL 3 YZ .00268 .00348 - - ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- - (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) - - 1 2 3 - - 1 8.2476121 - 2 .1057976 16.7253710 - 3 .1057976 -.0607723 16.7253710 - - TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS - ATOM MULL.POP. CHARGE LOW.POP. CHARGE - 1 O 8.459207 -.459207 8.225447 -.225447 - 2 CL1 16.770396 .229604 16.887277 .112723 - 3 CL1 16.770396 .229604 16.887277 .112723 - - ------------------------------- - BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 - ------------------------------- - - BOND BOND BOND - ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER - 1 2 1.703 .894 1 3 1.703 .894 - - TOTAL BONDED FREE - ATOM VALENCE VALENCE VALENCE - 1 O 1.788 1.788 .000 - 2 CL1 .929 .929 .000 - 3 CL1 .929 .929 .000 - - --------------------- - ELECTROSTATIC MOMENTS - --------------------- - - POINT 1 X Y Z (BOHR) CHARGE - .000000 .000000 .420631 .00 (A.U.) - DX DY DZ /D/ (DEBYE) - .000000 .000000 1.131565 1.131565 - ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = .60 TOTAL CPU TIME = 51.8 ( .9 MIN) - TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 100.00% - $VIB - IVIB= 0 IATOM= 0 ICOORD= 0 E= -989.1148057027 - 0.000000000E+00 0.000000000E+00-3.046265382E-05-2.161271857E-05 0.000000000E+00 - 1.523134152E-05 2.161271857E-05 0.000000000E+00 1.523134152E-05 - -2.347843377E-13 1.320828432E-17 1.131564958E+00 - ......END OF GEOMETRY SEARCH...... - STEP CPU TIME = .03 TOTAL CPU TIME = 51.8 ( .9 MIN) - TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 100.00% - 193680 WORDS OF DYNAMIC MEMORY USED - EXECUTION OF GAMESS TERMINATED NORMALLY 17:00:45 02-03-2000 - DICTNRY length 375 KB -6774 1.383772 - 2 .999982 .231024 .898076 .791613 .308114 - 3 .999982 .231024 .898076 .791613 .308114 - - 16 17 18 19 20 - - 2.000000 2.000000 2.000000 2.000000 2.000000 - - 1 .857413 1.012130 .000000 .433190 .023465 - 2 .571294 .493935 1.000000 .783405 .988267 - 3 .571294 .493935 1.000000 .783405 .988267 - - 21 - - 2.000000 - - 1 .594106 - 2 .702947 - 3 .702947 - - ----- POPULATIONS IN EACH AO ----- - MULLIKEN LOWDIN - 1 O 1 S 1.98684 1.98209 - 2 O 1 S .44787 .61950 - 3 O 1 X .43272 .41784 - 4 O 1 Y .93571 .95129 - 5 O 1 Z .59752 .59662 - 6 O 1 S 1.52235 1.11822 - 7 O 1 X .65140 .66936 - 8 O 1 Y 1.04220 1.02474 - 9 O 1 Z .84255 .84576 - 10 CL 2 S 1.99480 1.99715 - 11 CL 2 S 1.86772 1.88106 - 12 CL 2 X 1.96144 1.93348 - 13 CL 2 Y 1.97454 1.95872 - 14 CL 2 Z 1.96976 1.94918 - 15 CL 2 S 1.23394 .64357 - 16 CL 2 X .74445 .72658 - 17 CL 2 Y 1.16601 1.12843 - 18 CL 2 Z 1.00891 .97428 - 19 CL 2 S .80298 .60607 - 20 CL 2 X .42197 .54718 - 21 CL 2 Y .86200 .91387 - 22 CL 2 Z .67963 .76706 - 23 CL 2 XX .02694 .27321 - 24 CL 2 YY .01499 .28035 - 25 CL 2 ZZ .01477 .27138 - 26 CL 2 XY .00582 .00748 - 27 CL 2 XZ .01705 .02474 - 28 CL 2 YZ .00268 .00348 - 29 CL 3 S 1.99480 1.99715 - 30 CL 3 S 1.86772 1.88106 - 31 CL 3 X 1.96144 1.93348 - 32 CL 3 Y 1.97454 1.95872 - 33 CL 3 Z 1.96976 1.94918 - 34 CL 3 S 1.23394 .64357 - 35 CL 3 X .74445 .72658 - 36 CL 3 Y 1.16601 1.12843 - 37 CL 3 Z 1.00891 .97428 - 38 CL 3 S .80298 .60607 - 39 CL 3 X .42197 .54718 - 40 CL 3 Y .86200 .91387 - 41 CL 3 Z .67963 .76706 - 42 CL 3 XX .02694 .27321 - 43 CL 3 YY .01499 .28035 - 44 CL 3 ZZ .01477 .27138 - 45 CL 3 XY .00582 .00748 - 46 CL 3 XZ .01705 .02474 - 47 CL 3 YZ .00268 .00348 - - ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- - (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) - - 1 2 3 - - 1 8.2475538 - 2 .1058083 16.7253448 - 3 .1058083 -.0607382 16.7253448 - - TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS - ATOM MULL.POP. CHARGE LOW.POP. CHARGE - 1 O 8.459170 -.459170 8.225438 -.225438 - 2 CL1 16.770415 .229585 16.887281 .112719 - 3 CL1 16.770415 .229585 16.887281 .112719 - - ------------------------------- - BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 - ------------------------------- - - BOND BOND BOND - ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER - 1 2 1.703 .894 1 3 1.703 .894 - - TOTAL BONDED FREE - ATOM VALENCE VALENCE VALENCE - 1 O 1.788 1.788 .000 - 2 CL1 .929 .929 .000 - 3 CL1 .929 .929 .000 - - --------------------- - ELECTROSTATIC MOMENTS - --------------------- - - POINT 1 X Y Z (BOHR) CHARGE - .000000 .000000 .420616 .00 (A.U.) - DX DY DZ /D/ (DEBYE) - .000000 .000000 1.131514 1.131514 - ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = .73 TOTAL CPU TIME = 61.5 ( 1.0 MIN) - TOTAL WALL CLOCK TIME= 61.5 SECONDS, CPU UTILIZATION IS 100.00% - $VIB - IVIB= 0 IATOM= 0 ICOORD= 0 E= -989.1148057056 - 0.000000000E+00 0.000000000E+00-4.636686828E-05 2.015751266E-05 0.000000000E+00 - 2.318344897E-05-2.015751266E-05 0.000000000E+00 2.318344897E-05 - -3.612066735E-14 1.320770796E-17 1.131513927E+00 - ......END OF GEOMETRY SEARCH...... - STEP CPU TIME = .07 TOTAL CPU TIME = 61.5 ( 1.0 MIN) - TOTAL WALL CLOCK TIME= 61.5 SECONDS, CPU UTILIZATION IS 100.00% - 193680 WORDS OF DYNAMIC MEMORY USED - EXECUTION OF GAMESS TERMINATED NORMALLY 10:20:14 12-16-1999 - DICTNRY length 375 KB diff --git a/jsmol/data/co2.smol b/jsmol/data/co2.smol deleted file mode 100644 index 09b4942..0000000 --- a/jsmol/data/co2.smol +++ /dev/null @@ -1,947 +0,0 @@ -INPUT=256~885~ARCHIVE=1435~18021~PROPARC=19456~9508~PROPIN=0~0~MOLSTATE=1141~248~VIBSTATE=1389~26~OUTPUT=29034~3298~CELLS=1415~20~ISOD=0~0~ISOE=0~0~RETCODE=28964~70~VOUT=32332~10895~ -BEGININPUT - 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1.0826067 -0.54130336 -0.54130336 -PROP VALUE MULCHARGES BYATOM BEGIN - 1.0826067 -0.5413034 -0.5413034 -END -PROP VALUE Q_MINUS_NAO = -0.5759380226 -PROP VALUE Q_PLUS_NAO = -100.0000000 -NPA - 1.1518760 -0.57593802 -0.57593802 -PROP VALUE NATCHARGES BYATOM BEGIN - 1.1518760 -0.5759380 -0.5759380 -END -PROP VALUE CHELP_INFO = 1025.501000 -PROP VALUE Q1_POINTS = 30.00000000 -PROP VALUE Q1_COORDS 30 3 BEGIN - 0.1000000 0.0000000 0.0000000 -0.1000000 0.0000000 0.0000000 - 0.0000000 0.1000000 0.0000000 0.0000000 -0.1000000 0.0000000 - 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000 -0.1000000 - -0.057735026 -0.057735026 -0.057735026 0.057735026 0.057735026 -0.057735026 - 0.057735026 -0.057735026 0.057735026 -0.057735026 0.057735026 0.057735026 - 0.1000000 0.0000000 -2.1840739 -0.1000000 0.0000000 -2.1840739 - 0.0000000 0.1000000 -2.1840739 0.0000000 -0.1000000 -2.1840739 - 0.0000000 0.0000000 -2.0840739 0.0000000 0.0000000 -2.2840739 - -0.057735026 -0.057735026 -2.2418089 0.057735026 0.057735026 -2.2418089 - 0.057735026 -0.057735026 -2.1263389 -0.057735026 0.057735026 -2.1263389 - 0.1000000 0.0000000 2.1840739 -0.1000000 0.0000000 2.1840739 - 0.0000000 0.1000000 2.1840739 0.0000000 -0.1000000 2.1840739 - 0.0000000 0.0000000 2.2840739 0.0000000 0.0000000 2.0840739 - -0.057735026 -0.057735026 2.1263389 0.057735026 0.057735026 2.1263389 - 0.057735026 -0.057735026 2.2418089 -0.057735026 0.057735026 2.2418089 -END -PROP VALUE Q1_CHARGES 30 BEGIN - -1.2439116 -1.2439116 -1.1631483 -1.1631483 2.6252144 2.6252144 - 0.1257109 0.1257109 0.1257109 0.1257109 -4.2390490 -4.2390490 - -4.1204047 -4.1204047 9.0223128 7.4221406 -0.051119727 -0.051119727 - -0.046441326 -0.046441326 -4.2390490 -4.2390490 -4.1204047 -4.1204047 - 7.4221406 9.0223128 -0.046441326 -0.046441326 -0.051119727 -0.051119727 -END -PROP VALUE Q1_RMS = 0.8464789516 -PROP VALUE Q1_PRMS = 0.09226105895 -PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN - 0.9391525 4.5918401E-13 4.5263545E-13 -1.3139573E-12 -0.1062375 -0.0997208 - 0.2059584 4.5647097E-13 -4.1171920E-13 1.9248304E-13 - -0.4695763 1.2558499E-12 -1.9356019E-13 0.4080302 -0.3383537 -0.3287804 - 0.6671342 -0.00012583185 1.5951263E-13 -3.3507914E-13 - -0.4695763 -1.6335584E-12 -2.2151435E-13 -0.4080302 -0.3383537 -0.3287804 - 0.6671342 0.00012583185 7.6237564E-13 3.3691854E-13 -END -CHELP - 1.1269684 -0.56348419 -0.56348419 -PROP VALUE ESPCHARGES BYATOM BEGIN - 1.1269684 -0.5634842 -0.5634842 -END -PROP VALUE CHELP_RMS = 0.9648355278 -PROP VALUE CHELP_PRMS = 0.9648355278 -PROP VALUE IR_INTENS 4 BEGIN - 65.3558477 65.3558477 3.2192488E-29 729.6317153 -END -PROP VALUE THERMO_INFO = 11298.15000 -PROP VALUE THERMO_TEMP = 298.1500000 -PROP VALUE THERMO_PRESS = 1.000000000 -PROP VALUE THERMO 10 BEGIN - 7.4467341 -5.5356202 0.8887221 0.5924814 0.1676742 0.037270023 - 0.013057384 0.00073317778 2.9807885 1.9871923 -END -PROP VALUE ZEROPOINT = 7.446734106 -PROP VALUE G_THERMO = -5.535620194 -PROP VALUE H_TRAN = 0.8887220782 -PROP VALUE H_ROT = 0.5924813854 -PROP VALUE H_VIB = 0.1676741970 -PROP VALUE H_TOT = 9.688093152 -PROP VALUE S_TRAN = 0.03727002305 -PROP VALUE S_ROT = 0.01305738394 -PROP VALUE S_VIB = 0.0007331777784 -PROP VALUE S_TOT = 0.05106058476 -PROP VALUE C_TRAN = 2.980788456 -PROP VALUE C_ROT = 1.987192304 -PROP VALUE C_VIB = 1.917483152 -PROP VALUE C_TOT = 6.885463912 -PROP VALUE G_THERMO_0 = -5.535620194 -PROP VALUE H_TRAN_0 = 0.8887220782 -PROP VALUE H_ROT_0 = 0.5924813854 -PROP VALUE H_VIB_0 = 0.1676741970 -PROP VALUE H_TOT_0 = 9.688093152 -PROP VALUE S_TRAN_0 = 0.03727002305 -PROP VALUE S_ROT_0 = 0.01305738394 -PROP VALUE S_VIB_0 = 0.0007331777784 -PROP VALUE S_TOT_0 = 0.05106058476 -PROP VALUE C_TRAN_0 = 2.980788456 -PROP VALUE C_ROT_0 = 1.987192304 -PROP VALUE C_VIB_0 = 1.917483152 -PROP VALUE C_TOT_0 = 6.885463912 -PROP VALUE MIN_VIBRATIONS = 0.000000000 -PROP VALUE FREQ_SCALE = 1.000000000 -PROP VALUE FREQ_QUALITY = 1.000000000 -VIBFREQ - 4 - 659.04 Piu - 659.04 Piu - 1427.58 Sg+ - 2463.41 Su+ - -0.0000 0.2462 0.0000 0.0000 -0.0923 -0.0000 0.0000 -0.0923 -0.0000 - -0.2462 -0.0000 -0.0000 0.0923 0.0000 0.0000 0.0923 0.0000 0.0000 - -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1768 0.0000 -0.0000 0.1768 - -0.0000 0.0000 -0.2462 -0.0000 -0.0000 0.0923 0.0000 -0.0000 0.0923 -PROP STRING FREQ_LAB 4 BEGIN - "Piu" - "Piu" - "Sg+" - "Su+" -END -PROP VALUE FREQ_VAL 4 BEGIN - 659.0376978 659.0376978 1427.5774958 2463.4146082 -END -PROP VALUE MOMENT_I_cm 3 BEGIN - 0.0000000 0.3945011 0.3945011 -END -PROP VALUE MOMENT_I 3 BEGIN - 0.0000000 42.7315768 42.7315768 -END -PROP VALUE TOTAL_MASS = 43.98983000 - PROP VALUE PROP_TIME_MIN = 0.002 -PROP VALUE TOTAL_WALL_TIME = 0.1528 -ENDPROPARC -BEGINRETCODE - 0 0 164 sp_property -Successful completion -ENDRETCODE -BEGINOUTPUT - -MacSPARTAN '04 MECHANICS PROGRAM: MAC/G5 build 123 - (Job run on ngmac.ch.liv.ac.uk) - - - Reading coordinates from previous archive - Adjusted 2 (out of 9) low frequency modes - - Reason for exit: Successful completion - Mechanics CPU Time : 0:00:00.0 - Mechanics Wall Time: 0:00:00.6 - - -MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - - CARBON DIOXIDE - Memory Used: 51.82 Kb - Reason for exit: Successful completion - Semi-Empirical Program CPU Time : 0:00:00.0 - Semi-Empirical Program Wall Time: 0:00:00.5 - - -MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - Calculation started: Wed Mar 16 12:00:39 2005 - - CARBON DIOXIDE - - Run type: Geometry optimization - Model: RHF/3-21G(*) - Number of shells: 9 - 3 S shells - 6 SP shells - Number of basis functions: 27 - Number of electrons: 22 - Number of heavy atoms: 3 - Number of hydrogens: 0 - Use of molecular symmetry enabled - Molecular charge: 0 - Spin multiplicity: 1 - Memory model: incore 3.8 Mb - - Point Group = DIH Order = 1 Nsymop = 4 - This system has 1 degrees of freedom - Hessian from MMFF94 calculation used. - Max. Max. Neg. - Cycle Energy Grad. Dist. Eigen - 1 -186.5612575 .00000 .00000 - -CARBON DIOXIDE - - - E(HF) = -186.5612575 a.u. - Memory Used: .000 Mb - Reason for exit: Successful completion - Fast HF Program CPU Time : 0:00:00.1 - Fast HF Program Wall Time: 0:00:00.4 - -MacSPARTAN '04 Quantum Mechanics Program: (PowerPC(Darwin)) build 123 - -Job type: Frequency calculation. -Method: RHF -Basis set: 3-21G(*) -Number of shells: 9 -Number of basis functions: 27 - -SCF model: - A restricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS extrapolation - - SCF total energy: -186.5612575 hartrees - - Program Wall Time: 0:00:05.0 - Reason for exit: Sucessful completion - Quantum Mechanics Program CPU Time : 0:00:00.9 - Quantum Mechanics Program Wall Time: 0:00:05.1 - - -MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 123 - Job run on machine : ngmac.ch.liv.ac.uk - Semi-empirical Property Calculation - - CARBON DIOXIDE - - Guess from Archive - - Energy Due to Solvation - Solvation Energy SM5.4/A 4.042 - Memory Used: 55.29 Kb - Reason for exit: Successful completion - Semi-Empirical Program CPU Time : 0:00:00.0 - Semi-Empirical Program Wall Time: 0:00:00.3 - - -SPARTAN PROPERTIES PACKAGE: MAC/G5 build 123 - - - Reason for exit: Successful completion - Properties Program CPU Time : 0:00:00.1 - Properties Program Wall Time: 0:00:00.6 - -molecule carbon dioxide terminated normally - - - -End- molecule "carbon dioxide" Wed Mar 16 12:00:46 2005 -ENDOUTPUT -BEGINVOUTPUT - MacSPARTAN '04 - build 123 (Jan 26 2005) - - Wavefunction Developers: - B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, - J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham - W.J. Pietro, Jianguo Yu - - Q-Chem Developers: - J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, - R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, - S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, - G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, - Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, - H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, - E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, - C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, - B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople - - Wavefunction Inc. Sales: sales@wavefun.com - Irvine CA Support: support@wavefun.com - Web: www.wavefun.com - -Copyright 1995 - 2004 ----------------------------------------------------- - -Job run on "ngmac.ch.liv.ac.uk" (PowerMac 2.00 Ghz[dual processor] G5) - - Spartan 'O4 Quantum Mechanics Module 123 - - Macintosh (OS-X ppc) - --------------------------------------------------------------- -User input: --------------------------------------------------------------- -$comment -carbon dioxide -$end -$molecule - 0 1 - 6 0 0 0 - 8 0 0 -1.155762218 - 8 0 0 1.155762218 -$end -$rem -JOBTYPE FREQ -EXCHANGE HF -BASIS 3-21G* -GUI GUI_SPARTAN -TERSE_OUTPUT TRUE -$end --------------------------------------------------------------- -Processing $rem in /Volumes/NGG5/Applications/beta/Spartan 04.app/Contents/MacOS/../SharedSupport//qchem/aux/../config/preferences. - (Site specific preferences.) - ... THRESH 9 - ... SCF_CONVERGENCE 7 - ... SMALL_PROD_XCMAT 9 - ... BASIS_LIN_DEP_THRESH 5 - ... ONEEXE_SPAR TRUE - ... GUI GUI_SPARTAN - ... TERSE_OUTPUT TRUE -Processing $rem in system registry - ... MEM_TOTAL 768 # MB - ... AO2MO_DISK 768 # MB -Processing $rem in the input. - ... JOBTYPE FREQ - ... EXCHANGE HF - ... BASIS 3-21G* - ... GUI GUI_SPARTAN - ... TERSE_OUTPUT TRUE - -Total Memory Limit in MB = 768 -Mega-Array Size in MB = 31 - ---------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------- - 1 C .000000 .000000 .000000 - 2 O .000000 .000000 -1.155762 - 3 O .000000 .000000 1.155762 - ---------------------------------------------------- - Molecular Point Group D*h NOp =*** - Largest Abelian Subgroup D2h NOp = 1 - Nuclear Repulsion Energy = 58.6060755552 hartrees - There are 11 alpha and 11 beta electrons - Requested basis set is 3-21G(d) - There are 9 shells and 27 basis functions - -------------------------------------------------- -- Entering fldman on Wed Mar 16 12:00:40 2005 - -------------------------------------------------- - - - Distance Matrix (Angstroms) - C ( 1) O ( 2) - O ( 2) 1.155762 - O ( 3) 1.155762 2.311524 - - -------------------------------------------------- -- Entering gesman on Wed Mar 16 12:00:40 2005 - -------------------------------------------------- - - A cutoff of 1.0D-09 yielded 42 shell pairs - There are 405 function pairs - Smallest overlap matrix eigenvalue = 2.09E-02 - Multipole matrices computed through 2nd order - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - -------------------------------------------------- -- Entering scfman on Wed Mar 16 12:00:41 2005 - -------------------------------------------------- - - A restricted Hartree-Fock SCF calculation will be - performed using Pulay DIIS extrapolation - SCF converges when DIIS error is below 1.0E-07 - --------------------------------------- - Cycle Energy DIIS Error - --------------------------------------- - 1 -187.2953069768 2.26E-01 - 2 -186.4726546303 3.34E-02 - 3 -186.5311596567 2.19E-02 - 4 -186.5610490457 1.46E-03 - 5 -186.5612404988 3.30E-04 - 6 -186.5612565090 6.90E-05 - 7 -186.5612574590 1.54E-05 - 8 -186.5612574987 1.34E-06 - 9 -186.5612574989 1.89E-07 - 10 -186.5612574989 8.55E-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 0.11 s wall 1.00 s - -------------------------------------------------- -- Entering anlman on Wed Mar 16 12:00:42 2005 - -------------------------------------------------- - - Analysis of SCF Wavefunction - - Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 C 1.082607 - 2 O -.541303 - 3 O -.541303 - ---------------------------------------- - Sum of atomic charges = .000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - .0000 - Dipole Moment (Debye) - X .0000 Y .0000 Z .0000 - Tot .0000 - Quadrupole Moments (Debye-Ang) - XX -14.3715 XY .0000 YY -14.3715 - XZ .0000 YZ .0000 ZZ -21.4453 - Traceless Quadrupole Moments (Debye-Ang) - QXX 7.0738 QYY 7.0738 QZZ -14.1476 - QXY .0000 QXZ .0000 QYZ .0000 - Octapole Moments (Debye-Ang^2) - XXX .0000 XXY .0000 XYY .0000 - YYY .0000 XXZ .0000 XYZ .0000 - YYZ .0000 XZZ .0000 YZZ .0000 - ZZZ .0000 - Traceless Octapole Moments (Debye-Ang^2) - XXX .0000 YYY .0000 ZZZ .0000 - XXY .0000 XXZ .0000 XYY .0000 - XYZ .0000 XZZ .0000 YYZ .0000 - YZZ .0000 - Hexadecapole Moments (Debye-Ang^3) - XXXX -9.6352 XXXY .0000 XXYY -3.2117 - XYYY .0000 YYYY -9.6352 XXXZ .0000 - XXYZ .0000 XYYZ .0000 YYYZ .0000 - XXZZ -17.5694 XYZZ .0000 YYZZ -17.5694 - XZZZ .0000 YZZZ .0000 ZZZZ -103.2705 - Traceless Hexadecapole Moments (Debye-Ang^3) - XXXX -67.4043 XXXY .0000 XXXZ .0000 - XXYY -22.4681 XXYZ .0000 XXZZ 89.8724 - XYYY .0000 XYYZ .0000 XYZZ .0000 - XZZZ .0000 YYYY -67.4043 YYYZ .0000 - YYZZ 89.8724 YZZZ .0000 ZZZZ -179.7448 - ----------------------------------------------------------------- - -------------------------------------------------- -- Entering drvman on Wed Mar 16 12:00:42 2005 - -------------------------------------------------- - - Calculating MO derivatives via CPSCF - 1 3 9 .109260 .042571 - 2 3 9 .016670 .005587 - 3 3 9 .002474 .001135 - 4 5 7 .000341 .000180 - 5 10 2 .000053 .000026 - 6 12 0 .000000 .000000 Roots Converged - Calculating analytic Hessian of the SCF energy - Polarizability Matrix (a.u.) - 1 2 3 - 1 -4.7228457 0.0000000 0.0000000 - 2 0.0000000 -4.7228457 0.0000000 - 3 0.0000000 0.0000000 -18.9903373 - - Direct stationary perturbation theory relativistic correction: - - rels = .073933830626 - relv = -.261412119394 - rel2e = .074473382426 - E_rel = -.113004906342 - - Gradient time: CPU 0.74 s wall 3.00 s - -------------------------------------------------- -- Entering vibman on Wed Mar 16 12:00:45 2005 - -------------------------------------------------- - - ********************************************************************** - ** ** - ** VIBRATIONAL ANALYSIS ** - ** -------------------- ** - ** ** - ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** - ** INFRARED INTENSITIES (KM/MOL) ** - ** ** - ********************************************************************** - - - Frequency: 659.04 659.04 1427.58 - IR Intens: 65.356 65.356 .000 - X Y Z X Y Z X Y Z - C .881 .058 .000 .058 -.881 .000 .000 .000 .000 - O -.331 -.022 .000 -.022 .331 .000 .000 .000 -.707 - O -.331 -.022 .000 -.022 .331 .000 .000 .000 .707 - - Frequency: 2463.41 - IR Intens: 729.632 - X Y Z - C .000 .000 -.883 - O .000 .000 .331 - O .000 .000 .331 - - STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM - - This Molecule has 0 Imaginary Frequencies - Zero point vibrational energy: 7.447 kcal/mol - - Atom 1 Element C Has Mass 12.00000 - Atom 2 Element O Has Mass 15.99491 - Atom 3 Element O Has Mass 15.99491 - Molecular Mass: 43.989820 amu - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- .00000 152.59716 152.59716 - X .00000 1.00000 .00000 - Y .00000 .00000 1.00000 - Z 1.00000 .00000 .00000 - Rotational Symmetry Number is 2 - The Molecule is a Symmetric Top - Translational Enthalpy: .889 kcal/mol - Rotational Enthalpy: .593 kcal/mol - Vibrational Enthalpy: 7.614 kcal/mol - gas constant (RT): .593 kcal/mol - Translational Entropy: 37.271 cal/mol.K - Rotational Entropy: 13.058 cal/mol.K - Vibrational Entropy: .733 cal/mol.K - - Total Enthalpy: 9.688 kcal/mol - Total Entropy: 51.061 cal/mol.K - - Total job wall time: 5.00 s -ENDVOUTPUT diff --git a/jsmol/data/croconic_new(1).magres b/jsmol/data/croconic_new(1).magres deleted file mode 100644 index bca8705..0000000 --- a/jsmol/data/croconic_new(1).magres +++ /dev/null @@ -1,158 +0,0 @@ -#$magres-abinitio-v1.0 -# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat - -Test block - - - units lattice Angstrom - lattice 8.86546201715605 0.00000000000000 0.00000000000000 0.00000000000000 5.13936443104456 0.00000000000000 0.00000000000000 0.00000000000000 10.8171391407066 - units atom Angstrom - atom H H 1 2.158 4.550 1.855 - atom H H 2 6.707 0.589 7.263 - atom H H 3 6.591 0.589 1.855 - atom H H 4 2.274 4.550 7.263 - atom H H 5 0.070 2.373 1.736 - atom H H 6 8.795 2.766 7.145 - atom H H 7 4.503 2.766 1.736 - atom H H 8 4.362 2.373 7.145 - atom C C 1 1.641 0.167 3.623 - atom C C 2 7.225 4.973 9.031 - atom C C 3 6.073 4.973 3.623 - atom C C 4 2.792 0.167 9.031 - atom C C 5 0.869 1.276 3.189 - atom C C 6 7.996 3.863 8.598 - atom C C 7 5.302 3.863 3.189 - atom C C 8 3.564 1.276 8.598 - atom C C 9 0.384 2.044 4.346 - atom C C 10 8.482 3.095 9.755 - atom C C 11 4.816 3.095 4.346 - atom C C 12 4.049 2.044 9.755 - atom C C 13 0.909 1.316 5.546 - atom C C 14 7.956 3.823 0.137 - atom C C 15 5.342 3.823 5.546 - atom C C 16 3.524 1.316 0.137 - atom C C 17 1.696 0.152 5.070 - atom C C 18 7.170 4.987 10.479 - atom C C 19 6.129 4.987 5.070 - atom C C 20 2.737 0.152 10.479 - atom O O 1 2.222 4.406 2.896 - atom O O 2 6.644 0.733 8.304 - atom O O 3 6.655 0.733 2.896 - atom O O 4 2.211 4.406 8.304 - atom O O 5 0.651 1.521 1.943 - atom O O 6 8.215 3.619 7.351 - atom O O 7 5.084 3.619 1.943 - atom O O 8 3.782 1.521 7.351 - atom O O 9 8.563 3.062 4.334 - atom O O 10 0.302 2.078 9.743 - atom O O 11 4.131 2.078 4.334 - atom O O 12 4.735 3.062 9.743 - atom O O 13 0.736 1.600 6.738 - atom O O 14 8.129 3.539 1.329 - atom O O 15 5.169 3.539 6.738 - atom O O 16 3.696 1.600 1.329 - atom O O 17 2.288 4.454 5.780 - atom O O 18 6.577 0.685 0.371 - atom O O 19 6.721 0.685 5.780 - atom O O 20 2.144 4.454 0.371 - - - units ms ppm - units efg au - ms H 1 6.0995 0.4029 1.6328 0.7085 9.0495 -0.655 -0.5264 -0.7366 31.2407 - ms H 2 6.0995 0.4029 -1.6328 0.7085 9.0495 0.655 0.5264 0.7366 31.2407 - ms H 3 6.0995 -0.4029 1.6328 -0.7085 9.0495 0.655 -0.5264 0.7366 31.2407 - ms H 4 6.0995 -0.4029 -1.6328 -0.7085 9.0495 -0.655 0.5264 -0.7366 31.2407 - ms H 5 11.3653 -11.0884 3.6502 -13.6421 21.023 -4.1953 0.3618 -0.2857 10.6118 - ms H 6 11.3653 -11.0884 -3.6502 -13.6421 21.023 4.1953 -0.3618 0.2857 10.6118 - ms H 7 11.3653 11.0884 3.6502 13.6421 21.023 4.1953 0.3618 0.2857 10.6118 - ms H 8 11.3653 11.0884 -3.6502 13.6421 21.023 -4.1953 -0.3618 -0.2857 10.6118 - ms C 1 51.9363 71.6518 10.1029 69.566 -5.3265 -21.2387 4.7082 -14.3177 -63.8573 - ms C 2 51.9363 71.6518 -10.1029 69.566 -5.3265 21.2387 -4.7082 14.3177 -63.8573 - ms C 3 51.9363 -71.6518 10.1029 -69.566 -5.3265 21.2387 4.7082 14.3177 -63.8573 - ms C 4 51.9363 -71.6518 -10.1029 -69.566 -5.3265 -21.2387 -4.7082 -14.3177 -63.8573 - ms C 5 52.1695 67.4505 7.1395 63.726 0.4172 -22.2254 -27.7456 29.271 -92.7892 - ms C 6 52.1695 67.4505 -7.1395 63.726 0.4172 22.2254 27.7456 -29.271 -92.7892 - ms C 7 52.1695 -67.4505 7.1395 -63.726 0.4172 22.2254 -27.7456 -29.271 -92.7892 - ms C 8 52.1695 -67.4505 -7.1395 -63.726 0.4172 -22.2254 27.7456 29.271 -92.7892 - ms C 9 42.5958 53.5844 0.6615 51.5235 0.4206 -7.1599 -19.0251 21.2471 -84.8983 - ms C 10 42.5958 53.5844 -0.6615 51.5235 0.4206 7.1599 19.0251 -21.2471 -84.8983 - ms C 11 42.5958 -53.5844 0.6615 -51.5235 0.4206 7.1599 -19.0251 -21.2471 -84.8983 - ms C 12 42.5958 -53.5844 -0.6615 -51.5235 0.4206 -7.1599 19.0251 21.2471 -84.8983 - ms C 13 31.4469 76.4629 -7.3002 74.6574 -28.7387 6.2355 14.9651 -27.1131 -105.1709 - ms C 14 31.4469 76.4629 7.3002 74.6574 -28.7387 -6.2355 -14.9651 27.1131 -105.1709 - ms C 15 31.4469 -76.4629 -7.3002 -74.6574 -28.7387 -6.2355 14.9651 27.1131 -105.1709 - ms C 16 31.4469 -76.4629 7.3002 -74.6574 -28.7387 6.2355 -14.9651 -27.1131 -105.1709 - ms C 17 33.5395 80.3039 -14.1013 79.6934 -28.1704 17.0087 18.1149 -33.6173 -54.9504 - ms C 18 33.5395 80.3039 14.1013 79.6934 -28.1704 -17.0087 -18.1149 33.6173 -54.9504 - ms C 19 33.5395 -80.3039 -14.1013 -79.6934 -28.1704 -17.0087 18.1149 33.6173 -54.9504 - ms C 20 33.5395 -80.3039 14.1013 -79.6934 -28.1704 17.0087 -18.1149 -33.6173 -54.9504 - ms O 1 206.3268 165.3884 39.0061 158.2106 89.4296 -71.2755 22.2865 -49.1954 -40.1427 - ms O 2 206.3268 165.3884 -39.0061 158.2106 89.4296 71.2755 -22.2865 49.1954 -40.1427 - ms O 3 206.3268 -165.3884 39.0061 -158.2106 89.4296 71.2755 22.2865 49.1954 -40.1427 - ms O 4 206.3268 -165.3884 -39.0061 -158.2106 89.4296 -71.2755 -22.2865 -49.1954 -40.1427 - ms O 5 202.0245 159.3513 -40.1535 156.4529 78.2561 37.1013 -60.581 64.1846 -85.5223 - ms O 6 202.0245 159.3513 40.1535 156.4529 78.2561 -37.1013 60.581 -64.1846 -85.5223 - ms O 7 202.0245 -159.3513 -40.1535 -156.4529 78.2561 -37.1013 -60.581 -64.1846 -85.5223 - ms O 8 202.0245 -159.3513 40.1535 -156.4529 78.2561 37.1013 60.581 64.1846 -85.5223 - ms O 9 -15.2409 607.6466 -10.4639 602.4528 -516.8808 -9.1005 -67.7968 76.6634 -274.8789 - ms O 10 -15.2409 607.6466 10.4639 602.4528 -516.8808 9.1005 67.7968 -76.6634 -274.8789 - ms O 11 -15.2409 -607.6466 -10.4639 -602.4528 -516.8808 9.1005 -67.7968 -76.6634 -274.8789 - ms O 12 -15.2409 -607.6466 10.4639 -602.4528 -516.8808 -9.1005 67.7968 76.6634 -274.8789 - ms O 13 151.2463 291.0459 66.6674 289.6418 -82.1931 -122.0215 80.9528 -143.8473 -648.3017 - ms O 14 151.2463 291.0459 -66.6674 289.6418 -82.1931 122.0215 -80.9528 143.8473 -648.3017 - ms O 15 151.2463 -291.0459 66.6674 -289.6418 -82.1931 122.0215 80.9528 143.8473 -648.3017 - ms O 16 151.2463 -291.0459 -66.6674 -289.6418 -82.1931 -122.0215 -80.9528 -143.8473 -648.3017 - ms O 17 94.236 382.3022 -147.132 381.9691 -186.7071 189.8117 -90.2669 105.4026 -283.0294 - ms O 18 94.236 382.3022 147.132 381.9691 -186.7071 -189.8117 90.2669 -105.4026 -283.0294 - ms O 19 94.236 -382.3022 -147.132 -381.9691 -186.7071 -189.8117 -90.2669 -105.4026 -283.0294 - ms O 20 94.236 -382.3022 147.132 -381.9691 -186.7071 189.8117 90.2669 105.4026 -283.0294 - efg H 1 -0.0853 -0.0128 0.0189 -0.0128 -0.07 -0.0372 0.0189 -0.0372 0.1553 - efg H 2 -0.0853 -0.0128 -0.0189 -0.0128 -0.07 0.0372 -0.0189 0.0372 0.1553 - efg H 3 -0.0853 0.0128 0.0189 0.0128 -0.07 0.0372 0.0189 0.0372 0.1553 - efg H 4 -0.0853 0.0128 -0.0189 0.0128 -0.07 -0.0372 -0.0189 -0.0372 0.1553 - efg H 5 -0.0134 -0.1179 0.024 -0.1179 0.0808 -0.0329 0.024 -0.0329 -0.0674 - efg H 6 -0.0134 -0.1179 -0.024 -0.1179 0.0808 0.0329 -0.024 0.0329 -0.0674 - efg H 7 -0.0134 0.1179 0.024 0.1179 0.0808 0.0329 0.024 0.0329 -0.0674 - efg H 8 -0.0134 0.1179 -0.024 0.1179 0.0808 -0.0329 -0.024 -0.0329 -0.0674 - efg C 1 0.1974 0.2059 -0.1063 0.2059 0.0455 0.1302 -0.1063 0.1302 -0.2429 - efg C 2 0.1974 0.2059 0.1063 0.2059 0.0455 -0.1302 0.1063 -0.1302 -0.2429 - efg C 3 0.1974 -0.2059 -0.1063 -0.2059 0.0455 -0.1302 -0.1063 -0.1302 -0.2429 - efg C 4 0.1974 -0.2059 0.1063 -0.2059 0.0455 0.1302 0.1063 0.1302 -0.2429 - efg C 5 0.155 0.3311 0.041 0.3311 -0.1132 -0.0854 0.041 -0.0854 -0.0418 - efg C 6 0.155 0.3311 -0.041 0.3311 -0.1132 0.0854 -0.041 0.0854 -0.0418 - efg C 7 0.155 -0.3311 0.041 -0.3311 -0.1132 0.0854 0.041 0.0854 -0.0418 - efg C 8 0.155 -0.3311 -0.041 -0.3311 -0.1132 -0.0854 -0.041 -0.0854 -0.0418 - efg C 9 0.2224 0.3041 -0.0182 0.3041 -0.0243 0.0011 -0.0182 0.0011 -0.198 - efg C 10 0.2224 0.3041 0.0182 0.3041 -0.0243 -0.0011 0.0182 -0.0011 -0.198 - efg C 11 0.2224 -0.3041 -0.0182 -0.3041 -0.0243 -0.0011 -0.0182 -0.0011 -0.198 - efg C 12 0.2224 -0.3041 0.0182 -0.3041 -0.0243 0.0011 0.0182 0.0011 -0.198 - efg C 13 0.2574 0.3869 -0.0293 0.3869 -0.0403 0.0238 -0.0293 0.0238 -0.2171 - efg C 14 0.2574 0.3869 0.0293 0.3869 -0.0403 -0.0238 0.0293 -0.0238 -0.2171 - efg C 15 0.2574 -0.3869 -0.0293 -0.3869 -0.0403 -0.0238 -0.0293 -0.0238 -0.2171 - efg C 16 0.2574 -0.3869 0.0293 -0.3869 -0.0403 0.0238 0.0293 0.0238 -0.2171 - efg C 17 0.2398 0.3005 0.0184 0.3005 0.0059 -0.0538 0.0184 -0.0538 -0.2457 - efg C 18 0.2398 0.3005 -0.0184 0.3005 0.0059 0.0538 -0.0184 0.0538 -0.2457 - efg C 19 0.2398 -0.3005 0.0184 -0.3005 0.0059 0.0538 0.0184 0.0538 -0.2457 - efg C 20 0.2398 -0.3005 -0.0184 -0.3005 0.0059 -0.0538 -0.0184 -0.0538 -0.2457 - efg O 1 -0.3979 -0.2604 -0.5618 -0.2604 -0.1038 0.7865 -0.5618 0.7865 0.5016 - efg O 2 -0.3979 -0.2604 0.5618 -0.2604 -0.1038 -0.7865 0.5618 -0.7865 0.5016 - efg O 3 -0.3979 0.2604 -0.5618 0.2604 -0.1038 -0.7865 -0.5618 -0.7865 0.5016 - efg O 4 -0.3979 0.2604 0.5618 0.2604 -0.1038 0.7865 0.5618 0.7865 0.5016 - efg O 5 -0.3461 -0.1159 0.5461 -0.1159 -0.2837 -0.722 0.5461 -0.722 0.6298 - efg O 6 -0.3461 -0.1159 -0.5461 -0.1159 -0.2837 0.722 -0.5461 0.722 0.6298 - efg O 7 -0.3461 0.1159 0.5461 0.1159 -0.2837 0.722 0.5461 0.722 0.6298 - efg O 8 -0.3461 0.1159 -0.5461 0.1159 -0.2837 -0.722 -0.5461 -0.722 0.6298 - efg O 9 0.9659 0.1843 -0.0451 0.1843 0.8125 -0.0459 -0.0451 -0.0459 -1.7785 - efg O 10 0.9659 0.1843 0.0451 0.1843 0.8125 0.0459 0.0451 0.0459 -1.7785 - efg O 11 0.9659 -0.1843 -0.0451 -0.1843 0.8125 0.0459 -0.0451 0.0459 -1.7785 - efg O 12 0.9659 -0.1843 0.0451 -0.1843 0.8125 -0.0459 0.0451 -0.0459 -1.7785 - efg O 13 0.1271 0.9551 -0.4281 0.9551 -0.578 0.6053 -0.4281 0.6053 0.4509 - efg O 14 0.1271 0.9551 0.4281 0.9551 -0.578 -0.6053 0.4281 -0.6053 0.4509 - efg O 15 0.1271 -0.9551 -0.4281 -0.9551 -0.578 -0.6053 -0.4281 -0.6053 0.4509 - efg O 16 0.1271 -0.9551 0.4281 -0.9551 -0.578 0.6053 0.4281 0.6053 0.4509 - efg O 17 0.3858 0.281 0.6166 0.281 0.1034 -0.9457 0.6166 -0.9457 -0.4892 - efg O 18 0.3858 0.281 -0.6166 0.281 0.1034 0.9457 -0.6166 0.9457 -0.4892 - efg O 19 0.3858 -0.281 0.6166 -0.281 0.1034 0.9457 0.6166 0.9457 -0.4892 - efg O 20 0.3858 -0.281 -0.6166 -0.281 0.1034 -0.9457 -0.6166 -0.9457 -0.4892 - diff --git a/jsmol/data/croconic_new.magres b/jsmol/data/croconic_new.magres deleted file mode 100644 index bca8705..0000000 --- a/jsmol/data/croconic_new.magres +++ /dev/null @@ -1,158 +0,0 @@ -#$magres-abinitio-v1.0 -# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat - -Test block - - - units lattice Angstrom - lattice 8.86546201715605 0.00000000000000 0.00000000000000 0.00000000000000 5.13936443104456 0.00000000000000 0.00000000000000 0.00000000000000 10.8171391407066 - units atom Angstrom - atom H H 1 2.158 4.550 1.855 - atom H H 2 6.707 0.589 7.263 - atom H H 3 6.591 0.589 1.855 - atom H H 4 2.274 4.550 7.263 - atom H H 5 0.070 2.373 1.736 - atom H H 6 8.795 2.766 7.145 - atom H H 7 4.503 2.766 1.736 - atom H H 8 4.362 2.373 7.145 - atom C C 1 1.641 0.167 3.623 - atom C C 2 7.225 4.973 9.031 - atom C C 3 6.073 4.973 3.623 - atom C C 4 2.792 0.167 9.031 - atom C C 5 0.869 1.276 3.189 - atom C C 6 7.996 3.863 8.598 - atom C C 7 5.302 3.863 3.189 - atom C C 8 3.564 1.276 8.598 - atom C C 9 0.384 2.044 4.346 - atom C C 10 8.482 3.095 9.755 - atom C C 11 4.816 3.095 4.346 - atom C C 12 4.049 2.044 9.755 - atom C C 13 0.909 1.316 5.546 - atom C C 14 7.956 3.823 0.137 - atom C C 15 5.342 3.823 5.546 - atom C C 16 3.524 1.316 0.137 - atom C C 17 1.696 0.152 5.070 - atom C C 18 7.170 4.987 10.479 - atom C C 19 6.129 4.987 5.070 - atom C C 20 2.737 0.152 10.479 - atom O O 1 2.222 4.406 2.896 - atom O O 2 6.644 0.733 8.304 - atom O O 3 6.655 0.733 2.896 - atom O O 4 2.211 4.406 8.304 - atom O O 5 0.651 1.521 1.943 - atom O O 6 8.215 3.619 7.351 - atom O O 7 5.084 3.619 1.943 - atom O O 8 3.782 1.521 7.351 - atom O O 9 8.563 3.062 4.334 - atom O O 10 0.302 2.078 9.743 - atom O O 11 4.131 2.078 4.334 - atom O O 12 4.735 3.062 9.743 - atom O O 13 0.736 1.600 6.738 - atom O O 14 8.129 3.539 1.329 - atom O O 15 5.169 3.539 6.738 - atom O O 16 3.696 1.600 1.329 - atom O O 17 2.288 4.454 5.780 - atom O O 18 6.577 0.685 0.371 - atom O O 19 6.721 0.685 5.780 - atom O O 20 2.144 4.454 0.371 - - - units ms ppm - units efg au - ms H 1 6.0995 0.4029 1.6328 0.7085 9.0495 -0.655 -0.5264 -0.7366 31.2407 - ms H 2 6.0995 0.4029 -1.6328 0.7085 9.0495 0.655 0.5264 0.7366 31.2407 - ms H 3 6.0995 -0.4029 1.6328 -0.7085 9.0495 0.655 -0.5264 0.7366 31.2407 - ms H 4 6.0995 -0.4029 -1.6328 -0.7085 9.0495 -0.655 0.5264 -0.7366 31.2407 - ms H 5 11.3653 -11.0884 3.6502 -13.6421 21.023 -4.1953 0.3618 -0.2857 10.6118 - ms H 6 11.3653 -11.0884 -3.6502 -13.6421 21.023 4.1953 -0.3618 0.2857 10.6118 - ms H 7 11.3653 11.0884 3.6502 13.6421 21.023 4.1953 0.3618 0.2857 10.6118 - ms H 8 11.3653 11.0884 -3.6502 13.6421 21.023 -4.1953 -0.3618 -0.2857 10.6118 - ms C 1 51.9363 71.6518 10.1029 69.566 -5.3265 -21.2387 4.7082 -14.3177 -63.8573 - ms C 2 51.9363 71.6518 -10.1029 69.566 -5.3265 21.2387 -4.7082 14.3177 -63.8573 - ms C 3 51.9363 -71.6518 10.1029 -69.566 -5.3265 21.2387 4.7082 14.3177 -63.8573 - ms C 4 51.9363 -71.6518 -10.1029 -69.566 -5.3265 -21.2387 -4.7082 -14.3177 -63.8573 - ms C 5 52.1695 67.4505 7.1395 63.726 0.4172 -22.2254 -27.7456 29.271 -92.7892 - ms C 6 52.1695 67.4505 -7.1395 63.726 0.4172 22.2254 27.7456 -29.271 -92.7892 - ms C 7 52.1695 -67.4505 7.1395 -63.726 0.4172 22.2254 -27.7456 -29.271 -92.7892 - ms C 8 52.1695 -67.4505 -7.1395 -63.726 0.4172 -22.2254 27.7456 29.271 -92.7892 - ms C 9 42.5958 53.5844 0.6615 51.5235 0.4206 -7.1599 -19.0251 21.2471 -84.8983 - ms C 10 42.5958 53.5844 -0.6615 51.5235 0.4206 7.1599 19.0251 -21.2471 -84.8983 - ms C 11 42.5958 -53.5844 0.6615 -51.5235 0.4206 7.1599 -19.0251 -21.2471 -84.8983 - ms C 12 42.5958 -53.5844 -0.6615 -51.5235 0.4206 -7.1599 19.0251 21.2471 -84.8983 - ms C 13 31.4469 76.4629 -7.3002 74.6574 -28.7387 6.2355 14.9651 -27.1131 -105.1709 - ms C 14 31.4469 76.4629 7.3002 74.6574 -28.7387 -6.2355 -14.9651 27.1131 -105.1709 - ms C 15 31.4469 -76.4629 -7.3002 -74.6574 -28.7387 -6.2355 14.9651 27.1131 -105.1709 - ms C 16 31.4469 -76.4629 7.3002 -74.6574 -28.7387 6.2355 -14.9651 -27.1131 -105.1709 - ms C 17 33.5395 80.3039 -14.1013 79.6934 -28.1704 17.0087 18.1149 -33.6173 -54.9504 - ms C 18 33.5395 80.3039 14.1013 79.6934 -28.1704 -17.0087 -18.1149 33.6173 -54.9504 - ms C 19 33.5395 -80.3039 -14.1013 -79.6934 -28.1704 -17.0087 18.1149 33.6173 -54.9504 - ms C 20 33.5395 -80.3039 14.1013 -79.6934 -28.1704 17.0087 -18.1149 -33.6173 -54.9504 - ms O 1 206.3268 165.3884 39.0061 158.2106 89.4296 -71.2755 22.2865 -49.1954 -40.1427 - ms O 2 206.3268 165.3884 -39.0061 158.2106 89.4296 71.2755 -22.2865 49.1954 -40.1427 - ms O 3 206.3268 -165.3884 39.0061 -158.2106 89.4296 71.2755 22.2865 49.1954 -40.1427 - ms O 4 206.3268 -165.3884 -39.0061 -158.2106 89.4296 -71.2755 -22.2865 -49.1954 -40.1427 - ms O 5 202.0245 159.3513 -40.1535 156.4529 78.2561 37.1013 -60.581 64.1846 -85.5223 - ms O 6 202.0245 159.3513 40.1535 156.4529 78.2561 -37.1013 60.581 -64.1846 -85.5223 - ms O 7 202.0245 -159.3513 -40.1535 -156.4529 78.2561 -37.1013 -60.581 -64.1846 -85.5223 - ms O 8 202.0245 -159.3513 40.1535 -156.4529 78.2561 37.1013 60.581 64.1846 -85.5223 - ms O 9 -15.2409 607.6466 -10.4639 602.4528 -516.8808 -9.1005 -67.7968 76.6634 -274.8789 - ms O 10 -15.2409 607.6466 10.4639 602.4528 -516.8808 9.1005 67.7968 -76.6634 -274.8789 - ms O 11 -15.2409 -607.6466 -10.4639 -602.4528 -516.8808 9.1005 -67.7968 -76.6634 -274.8789 - ms O 12 -15.2409 -607.6466 10.4639 -602.4528 -516.8808 -9.1005 67.7968 76.6634 -274.8789 - ms O 13 151.2463 291.0459 66.6674 289.6418 -82.1931 -122.0215 80.9528 -143.8473 -648.3017 - ms O 14 151.2463 291.0459 -66.6674 289.6418 -82.1931 122.0215 -80.9528 143.8473 -648.3017 - ms O 15 151.2463 -291.0459 66.6674 -289.6418 -82.1931 122.0215 80.9528 143.8473 -648.3017 - ms O 16 151.2463 -291.0459 -66.6674 -289.6418 -82.1931 -122.0215 -80.9528 -143.8473 -648.3017 - ms O 17 94.236 382.3022 -147.132 381.9691 -186.7071 189.8117 -90.2669 105.4026 -283.0294 - ms O 18 94.236 382.3022 147.132 381.9691 -186.7071 -189.8117 90.2669 -105.4026 -283.0294 - ms O 19 94.236 -382.3022 -147.132 -381.9691 -186.7071 -189.8117 -90.2669 -105.4026 -283.0294 - ms O 20 94.236 -382.3022 147.132 -381.9691 -186.7071 189.8117 90.2669 105.4026 -283.0294 - efg H 1 -0.0853 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0.9020 H 0 0 0 0 0 0 0 0 0 12 - -1.1217 0.5493 -0.9031 H 0 0 0 0 0 0 0 0 0 13 - 1.1203 -0.5289 0.9445 H 0 0 0 0 0 0 0 0 0 14 - 1.1413 -0.5765 -0.8595 H 0 0 0 0 0 0 0 0 0 15 - 0.9215 1.9422 -0.9131 H 0 0 0 0 0 0 0 0 0 16 - 0.9508 1.9707 0.8918 H 0 0 0 0 0 0 0 0 0 17 - 3.2278 0.8721 0.8601 H 0 0 0 0 0 0 0 0 0 18 - 3.2090 2.4515 -0.0271 H 0 0 0 0 0 0 0 0 0 19 - 3.1984 0.8923 -0.9493 H 0 0 0 0 0 0 0 0 0 20 - 1 7 1 0 0 0 - 1 2 1 0 0 0 - 1 9 1 0 0 0 - 1 8 1 0 0 0 - 2 3 1 0 0 0 - 2 11 1 0 0 0 - 2 10 1 0 0 0 - 3 12 1 0 0 0 - 3 4 1 0 0 0 - 3 13 1 0 0 0 - 4 14 1 0 0 0 - 4 5 1 0 0 0 - 4 15 1 0 0 0 - 5 6 1 0 0 0 - 5 16 1 0 0 0 - 5 17 1 0 0 0 - 6 20 1 0 0 0 - 6 19 1 0 0 0 - 6 18 1 0 0 0 -M END - - -20 -1 Energy: -962.48043 Freq: 52.54658 -C -2.819200 -1.406100 0.006200 -0.003060 0.006320 0.182520 -C -1.312200 -1.406100 0.006200 -0.002940 -0.002860 -0.057000 -C -0.757000 0.002500 0.006200 0.002940 -0.005040 -0.132020 -C 0.756300 -0.001400 0.023500 0.002940 -0.006700 -0.148460 -C 1.312600 1.406200 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-1127599A008329K607L658J122K90J955J919L63J08R78J485J014J412N07j412L6A025711 -1132441A026073J376J014k54J376K064J195J775J122Q33J81N44L25j339o52J485A037443 -1137283A036936m34n43o16j45n79k571k535j847O16J159j123j304q33r77o16j050A022415 -1142410A022741o52j267n43J08K028J702K209M71j376%%Q33K897J231r78%J050A030165 -1147821A029042%j45o51j123j630L7L6j992j412m35L7N43L62L98p24M34K137J340A027123 -1153518A028354K54q69o16Q69K390K788N44n07J195R77j45Q70J014n44j303j775A032012 -1158644A031215m71K17J594j376l042l006j014J81j158j304l98J08R78M71l99n43A021691 -1163771A020786j956N07J268%%k90j45%k17j050N79%j774j775k17L6j45A015933 -1169183A016042 $$checkpoint -##END= -##END= $$ end of file \ No newline at end of file diff --git a/jsmol/data/cyc35_compare.png b/jsmol/data/cyc35_compare.png deleted file mode 100644 index 1b26d8e..0000000 Binary files a/jsmol/data/cyc35_compare.png and /dev/null differ diff --git a/jsmol/data/cyc35_nocompare.png b/jsmol/data/cyc35_nocompare.png deleted file mode 100644 index 718e4fd..0000000 Binary files a/jsmol/data/cyc35_nocompare.png and /dev/null differ diff --git a/jsmol/data/cyclflip2.jmol b/jsmol/data/cyclflip2.jmol deleted file mode 100644 index b43c12e..0000000 Binary files a/jsmol/data/cyclflip2.jmol and /dev/null differ diff --git a/jsmol/data/cyclflip2.spt b/jsmol/data/cyclflip2.spt deleted file mode 100644 index de76240..0000000 --- a/jsmol/data/cyclflip2.spt +++ /dev/null @@ -1,61 +0,0 @@ -load data/cyclflip2.jmol -myModel = _modelFile -delay 1 -set antialiasdisplay -animation off -anim mode once - - set echo top center - - echo cyclohexane ring flip -- no boat - - moveto /* time, axisAngle */ 2.0 { -678 135 723 116.64} /* zoom, translation */ 100.0 0.0 0.42 /* center, rotationRadius */ {0.75536114 1.1072346 0.5814115} 3.72 /* navigation center, translation, depth */ {0.0 0.0 0.0} 13.931754 7.0809917 0.0; - delay 4 - moveto /* time, axisAngle */ 2.0 { -926 -48 375 120.19} /* zoom, translation */ 100.0 0.0 0.42 /* center, rotationRadius */ {0.75536114 1.1072346 0.5814115} 3.72 /* navigation center, translation, depth */ {0.0 0.0 0.0} 0.27802786 3.952845 0.0; - -var doflip = false - -function showEnergy() { - if (_modelFile != myModel) { - set animframeCallback "" - return - } - - var y = (_modelname.split("= ")[3].split(" ")[1] - (-162)) * 10 - var x = (_frameid % 1000000) / 35.0 * (_width - 40) + 20 - draw [@{x-5} @{y/4}] [@x @{y/4}] - if (_frameid == 1000001 || _frameid == 1000035) { - animation off - if (_frameid == 1000001) { - echo chair 1 (orange hydrogens axial) - } else { - echo chair 2 (white hydrogens axial) - } - delay 5 - moveto /* time, axisAngle */ 2.0 { -678 135 723 116.64} /* zoom, translation */ 100.0 0.0 0.42 /* center, rotationRadius */ {0.75536114 1.1072346 0.5814115} 3.72 /* navigation center, translation, depth */ {0.0 0.0 0.0} 13.931754 7.0809917 0.0; - delay 5 - moveto /* time, axisAngle */ 2.0 { -926 -48 375 120.19} /* zoom, translation */ 100.0 0.0 0.42 /* center, rotationRadius */ {0.75536114 1.1072346 0.5814115} 3.72 /* navigation center, translation, depth */ {0.0 0.0 0.0} 0.27802786 3.952845 0.0; - delay 5 - echo ... - if (_frameid == 1000001) { animation on } else { animation playrev } - } - if (_frameid == 1000017) { - animation off; - echo "twist boat (local minimum)"; - delay 3; - if (doflip) { - echo "rotating about the c2 axis"; - rotate z 180 50; - delay 5; - } - doflip = !doflip - echo continuing...;animation play } - if (_frameid == 1000010 || _frameid == 1000025) { echo "half chair (transition state)"; animation off;delay 5;echo "..."; animation play } -} - - - set animFrameCallback "jmolscript:showEnergy" - - -animation on - diff --git a/jsmol/data/cyclohexaneFlip.jmol b/jsmol/data/cyclohexaneFlip.jmol deleted file mode 100644 index 63f7e07..0000000 Binary files a/jsmol/data/cyclohexaneFlip.jmol and /dev/null differ diff --git a/jsmol/data/cyclohexane_movie.xyz b/jsmol/data/cyclohexane_movie.xyz deleted file mode 100644 index cbaad09..0000000 --- a/jsmol/data/cyclohexane_movie.xyz +++ /dev/null @@ -1,700 +0,0 @@ -18 -HEAT OF FORMATION = -37.72036 KCAL = -157.82199 KJ; FOR REACTION COORDINATE = -165.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5158 0.0000 0.0000 -C 2.0591 1.4144 0.0000 -C 1.5171 2.2065 1.1728 -C 0.0013 2.2193 1.1610 -C -0.5553 0.8094 1.1544 -H 3.1787 1.3865 0.0508 -H 1.8900 -0.5445 0.9063 -H 1.8916 -0.5483 -0.9024 -H -0.3710 0.4307 -0.9674 -H -0.3761 -1.0540 0.0635 -H 1.8698 1.7417 2.1311 -H 1.9069 3.2559 1.1353 -H -0.3773 2.7684 2.0618 -H -0.3611 2.7691 0.2531 -H -0.2976 0.3033 2.1219 -H -1.6733 0.8476 1.0818 -H 1.7779 1.9242 -0.9586 -18 -HEAT OF FORMATION = -37.72036 KCAL = -157.82199 KJ; FOR REACTION COORDINATE = -165.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5142 0.0000 0.0000 -C 2.1041 1.3951 0.0000 -C 1.5080 2.2796 1.0740 -C -0.0041 2.2924 1.0153 -C -0.5666 0.8896 1.0886 -H 3.2140 1.3278 0.1453 -H 1.8780 -0.5488 0.9096 -H 1.8862 -0.5593 -0.8980 -H -0.3795 0.3358 -0.9991 -H -0.3658 -1.0450 0.1843 -H 1.8512 1.9295 2.0828 -H 1.8921 3.3262 0.9451 -H -0.4074 2.9010 1.8664 -H -0.3372 2.7799 0.0617 -H -0.3264 0.4464 2.0911 -H -1.6832 0.9267 0.9963 -H 1.9264 1.8677 -1.0028 -18 -HEAT OF FORMATION = -37.72036 KCAL = -157.82199 KJ; FOR REACTION COORDINATE = -165.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5138 0.0000 0.0000 -C 2.1364 1.3811 0.0000 -C 1.4968 2.3420 0.9775 -C -0.0110 2.3507 0.8663 -C -0.5781 0.9584 1.0224 -H 3.2300 1.2890 0.2320 -H 1.8701 -0.5521 0.9117 -H 1.8830 -0.5676 -0.8944 -H -0.3840 0.2546 -1.0204 -H -0.3598 -1.0279 0.2754 -H 1.8192 2.0915 2.0218 -H 1.8837 3.3765 0.7704 -H -0.4419 3.0253 1.6512 -H -0.3077 2.7648 -0.1337 -H -0.3513 0.5800 2.0544 -H -1.6935 0.9890 0.9140 -H 2.0526 1.8133 -1.0338 -18 -HEAT OF FORMATION = -36.83616 KCAL = -154.12251 KJ; FOR REACTION COORDINATE = -160.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5138 0.0000 0.0000 -C 2.1670 1.3663 0.0000 -C 1.4865 2.4059 0.8617 -C -0.0149 2.4083 0.6962 -C -0.5905 1.0333 0.9378 -H 3.2342 1.2568 0.3292 -H 1.8633 -0.5566 0.9126 -H 1.8788 -0.5753 -0.8917 -H -0.3842 0.1649 -1.0385 -H -0.3564 -1.0014 0.3645 -H 1.7786 2.2631 1.9347 -H 1.8818 3.4185 0.5722 -H -0.4699 3.1412 1.4128 -H -0.2749 2.7458 -0.3416 -H -0.3859 0.7299 1.9987 -H -1.7036 1.0612 0.8054 -H 2.1885 1.7481 -1.0576 -18 -HEAT OF FORMATION = -35.80020 KCAL = -149.78803 KJ; FOR REACTION COORDINATE = -155.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5133 0.0000 0.0000 -C 2.1947 1.3527 0.0000 -C 1.4718 2.4689 0.7200 -C -0.0206 2.4536 0.4931 -C -0.6067 1.1056 0.8382 -H 3.2198 1.2374 0.4430 -H 1.8573 -0.5602 0.9134 -H 1.8752 -0.5830 -0.8886 -H -0.3829 0.0695 -1.0501 -H -0.3534 -0.9673 0.4510 -H 1.7196 2.4420 1.8133 -H 1.8792 3.4491 0.3460 -H -0.5036 3.2488 1.1194 -H -0.2381 2.6932 -0.5813 -H -0.4266 0.8911 1.9251 -H -1.7167 1.1235 0.6797 -H 2.3377 1.6702 -1.0702 -18 -HEAT OF FORMATION = -34.71743 KCAL = -145.25772 KJ; FOR REACTION COORDINATE = -150.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5139 0.0000 0.0000 -C 2.2198 1.3416 0.0000 -C 1.4578 2.5262 0.5519 -C -0.0224 2.4826 0.2631 -C -0.6199 1.1759 0.7229 -H 3.1834 1.2374 0.5669 -H 1.8537 -0.5644 0.9128 -H 1.8707 -0.5890 -0.8871 -H -0.3790 -0.0313 -1.0541 -H -0.3529 -0.9244 0.5337 -H 1.6505 2.6212 1.6531 -H 1.8842 3.4612 0.0932 -H -0.5323 3.3367 0.7804 -H -0.1944 2.6067 -0.8389 -H -0.4610 1.0634 1.8283 -H -1.7266 1.1803 0.5426 -H 2.5004 1.5823 -1.0632 -18 -HEAT OF FORMATION = -33.69361 KCAL = -140.97405 KJ; FOR REACTION COORDINATE = -145.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5144 0.0000 0.0000 -C 2.2402 1.3325 0.0000 -C 1.4488 2.5715 0.3574 -C -0.0168 2.4908 0.0086 -C -0.6293 1.2413 0.5919 -H 3.1179 1.2588 0.6971 -H 1.8532 -0.5693 0.9103 -H 1.8661 -0.5932 -0.8869 -H -0.3738 -0.1353 -1.0487 -H -0.3554 -0.8734 0.6115 -H 1.5763 2.7947 1.4503 -H 1.8998 3.4477 -0.1848 -H -0.5468 3.3968 0.4032 -H -0.1423 2.4860 -1.1062 -H -0.4902 1.2427 1.7053 -H -1.7331 1.2287 0.3927 -H 2.6683 1.4871 -1.0296 -18 -HEAT OF FORMATION = -32.86477 KCAL = -137.50619 KJ; FOR REACTION COORDINATE = -140.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5154 0.0000 0.0000 -C 2.2491 1.3280 0.0000 -C 1.4499 2.6012 0.1761 -C -0.0007 2.4792 -0.2208 -C -0.6323 1.2919 0.4657 -H 3.0359 1.2959 0.8017 -H 1.8557 -0.5742 0.9065 -H 1.8627 -0.5932 -0.8892 -H -0.3701 -0.2333 -1.0332 -H -0.3593 -0.8155 0.6842 -H 1.5287 2.9469 1.2415 -H 1.9263 3.4104 -0.4423 -H -0.5463 3.4182 0.0585 -H -0.0834 2.3608 -1.3332 -H -0.5126 1.3949 1.5765 -H -1.7325 1.2653 0.2496 -H 2.8041 1.4072 -0.9763 -18 -HEAT OF FORMATION = -32.30529 KCAL = -135.16535 KJ; FOR REACTION COORDINATE = -135.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5153 0.0000 0.0000 -C 2.2545 1.3254 0.0000 -C 1.4506 2.6085 -0.0029 -C 0.0141 2.4458 -0.4351 -C -0.6379 1.3268 0.3410 -H 2.9371 1.3478 0.8929 -H 1.8591 -0.5783 0.9021 -H 1.8590 -0.5911 -0.8926 -H -0.3678 -0.3282 -1.0084 -H -0.3600 -0.7527 0.7527 -H 1.4855 3.0680 1.0215 -H 1.9525 3.3455 -0.6874 -H -0.5385 3.4065 -0.2639 -H -0.0347 2.2210 -1.5328 -H -0.5384 1.5274 1.4405 -H -1.7335 1.2846 0.1058 -H 2.9267 1.3378 -0.9025 -18 -HEAT OF FORMATION = -32.08211 KCAL = -134.23155 KJ; FOR REACTION COORDINATE = -130.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5160 0.0000 0.0000 -C 2.2534 1.3263 0.0000 -C 1.4620 2.5999 -0.2167 -C 0.0456 2.3808 -0.6915 -C -0.6373 1.3571 0.1858 -H 2.7990 1.4237 0.9785 -H 1.8656 -0.5818 0.8969 -H 1.8566 -0.5863 -0.8975 -H -0.3611 -0.4315 -0.9725 -H -0.3673 -0.6820 0.8128 -H 1.4347 3.1806 0.7450 -H 2.0013 3.2447 -0.9613 -H -0.5150 3.3511 -0.6606 -H 0.0461 2.0268 -1.7557 -H -0.5637 1.6733 1.2594 -H -1.7270 1.2952 -0.0705 -H 3.0502 1.2702 -0.7922 -18 -HEAT OF FORMATION = -32.18014 KCAL = -134.64170 KJ; FOR REACTION COORDINATE = -125.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5159 0.0000 0.0000 -C 2.2428 1.3316 0.0000 -C 1.4804 2.5690 -0.4305 -C 0.0829 2.2910 -0.9343 -C -0.6331 1.3704 0.0284 -H 2.6332 1.5152 1.0389 -H 1.8726 -0.5831 0.8924 -H 1.8561 -0.5783 -0.9032 -H -0.3541 -0.5302 -0.9268 -H -0.3745 -0.6066 0.8663 -H 1.3938 3.2621 0.4503 -H 2.0601 3.1117 -1.2221 -H -0.4786 3.2561 -1.0332 -H 0.1235 1.8190 -1.9503 -H -0.5847 1.7972 1.0644 -H -1.7163 1.2884 -0.2494 -H 3.1493 1.2241 -0.6562 -18 -HEAT OF FORMATION = -32.54234 KCAL = -136.15714 KJ; FOR REACTION COORDINATE = -120.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5163 0.0000 0.0000 -C 2.2281 1.3379 0.0000 -C 1.5071 2.5259 -0.6069 -C 0.1296 2.1951 -1.1355 -C -0.6244 1.3700 -0.1161 -H 2.4800 1.5973 1.0653 -H 1.8780 -0.5820 0.8905 -H 1.8583 -0.5718 -0.9067 -H -0.3499 -0.6181 -0.8732 -H -0.3804 -0.5275 0.9136 -H 1.3848 3.3144 0.1848 -H 2.1266 2.9687 -1.4291 -H -0.4266 3.1432 -1.3548 -H 0.2109 1.6239 -2.0970 -H -0.6068 1.8890 0.8778 -H -1.6988 1.2681 -0.4207 -H 3.2108 1.2026 -0.5280 -18 -HEAT OF FORMATION = -33.09095 KCAL = -138.45251 KJ; FOR REACTION COORDINATE = -115.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5158 0.0000 0.0000 -C 2.2085 1.3479 0.0000 -C 1.5269 2.4759 -0.7496 -C 0.1630 2.1079 -1.2900 -C -0.6207 1.3567 -0.2359 -H 2.3381 1.6715 1.0694 -H 1.8819 -0.5789 0.8901 -H 1.8616 -0.5654 -0.9090 -H -0.3490 -0.6923 -0.8159 -H -0.3822 -0.4455 0.9555 -H 1.3897 3.3414 -0.0457 -H 2.1795 2.8262 -1.5905 -H -0.3859 3.0381 -1.5893 -H 0.2686 1.4700 -2.2059 -H -0.6299 1.9491 0.7165 -H -1.6859 1.2327 -0.5624 -H 3.2430 1.2054 -0.4137 -18 -HEAT OF FORMATION = -33.72467 KCAL = -141.10403 KJ; FOR REACTION COORDINATE = -110.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5168 0.0000 0.0000 -C 2.1897 1.3569 0.0000 -C 1.5591 2.4194 -0.8796 -C 0.2045 2.0186 -1.4249 -C -0.6080 1.3408 -0.3428 -H 2.2035 1.7393 1.0573 -H 1.8851 -0.5753 0.8910 -H 1.8667 -0.5600 -0.9103 -H -0.3514 -0.7551 -0.7559 -H -0.3853 -0.3602 0.9895 -H 1.4172 3.3520 -0.2691 -H 2.2444 2.6725 -1.7291 -H -0.3346 2.9262 -1.8013 -H 0.3303 1.3187 -2.2922 -H -0.6367 1.9939 0.5685 -H -1.6654 1.1998 -0.6863 -H 3.2619 1.2163 -0.3019 -18 -HEAT OF FORMATION = -34.36118 KCAL = -143.76717 KJ; FOR REACTION COORDINATE = -105.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5163 0.0000 0.0000 -C 2.1637 1.3681 0.0000 -C 1.5921 2.3547 -0.9998 -C 0.2489 1.9240 -1.5527 -C -0.5984 1.3116 -0.4583 -H 2.0613 1.8052 1.0305 -H 1.8873 -0.5716 0.8916 -H 1.8715 -0.5546 -0.9110 -H -0.3515 -0.8168 -0.6882 -H -0.3853 -0.2725 1.0169 -H 1.4509 3.3438 -0.4866 -H 2.3107 2.5094 -1.8450 -H -0.2770 2.8089 -1.9957 -H 0.3962 1.1752 -2.3744 -H -0.6644 2.0248 0.4047 -H -1.6409 1.1396 -0.8320 -H 3.2629 1.2427 -0.1889 -18 -HEAT OF FORMATION = -34.90759 KCAL = -146.05335 KJ; FOR REACTION COORDINATE = -100.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5165 0.0000 0.0000 -C 2.1308 1.3836 0.0000 -C 1.6209 2.2852 -1.1086 -C 0.2890 1.8242 -1.6677 -C -0.5896 1.2751 -0.5638 -H 1.9143 1.8682 0.9900 -H 1.8899 -0.5650 0.8942 -H 1.8791 -0.5497 -0.9102 -H -0.3537 -0.8692 -0.6186 -H -0.3851 -0.1828 1.0367 -H 1.4843 3.3202 -0.6950 -H 2.3725 2.3450 -1.9367 -H -0.2238 2.6824 -2.1741 -H 0.4543 1.0293 -2.4414 -H -0.6867 2.0420 0.2490 -H -1.6192 1.0739 -0.9576 -H 3.2455 1.2872 -0.0796 -18 -HEAT OF FORMATION = -35.29061 KCAL = -147.65592 KJ; FOR REACTION COORDINATE = -95.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5165 0.0000 0.0000 -C 2.1066 1.3933 0.0000 -C 1.6521 2.2265 -1.1845 -C 0.3250 1.7553 -1.7473 -C -0.5812 1.2396 -0.6496 -H 1.8078 1.9108 0.9505 -H 1.8910 -0.5610 0.8959 -H 1.8845 -0.5467 -0.9092 -H -0.3585 -0.9108 -0.5500 -H -0.3829 -0.0918 1.0498 -H 1.5468 3.2945 -0.8565 -H 2.4270 2.1989 -1.9935 -H -0.1741 2.5995 -2.2898 -H 0.5010 0.9367 -2.4941 -H -0.7179 2.0419 0.1227 -H -1.5930 1.0054 -1.0708 -H 3.2256 1.3220 0.0013 -18 -HEAT OF FORMATION = -35.43405 KCAL = -148.25608 KJ; FOR REACTION COORDINATE = -90.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5172 0.0000 0.0000 -C 2.0773 1.4065 0.0000 -C 1.6702 2.1770 -1.2416 -C 0.3470 1.7015 -1.8103 -C -0.5806 1.1995 -0.7246 -H 1.7076 1.9454 0.9123 -H 1.8927 -0.5555 0.8982 -H 1.8914 -0.5428 -0.9079 -H -0.3646 -0.9459 -0.4794 -H -0.3759 0.0000 1.0569 -H 1.6029 3.2676 -0.9884 -H 2.4629 2.0723 -2.0282 -H -0.1444 2.5392 -2.3700 -H 0.5316 0.8738 -2.5446 -H -0.7643 2.0274 0.0092 -H -1.5714 0.9260 -1.1718 -H 3.1955 1.3666 0.0682 -18 -HEAT OF FORMATION = -35.15942 KCAL = -147.10700 KJ; FOR REACTION COORDINATE = 145.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5156 0.0000 0.0000 -C 2.0546 1.4144 0.0000 -C 1.7020 2.1275 -1.2890 -C 0.3535 1.7053 -1.8409 -C -0.5838 1.1625 -0.7812 -H 1.6241 1.9733 0.8722 -H 1.8923 -0.5523 0.8995 -H 1.8944 -0.5396 -0.9074 -H -0.3637 -0.9686 -0.4335 -H -0.3754 0.0460 1.0560 -H 1.7061 3.2341 -1.1049 -H 2.4910 1.9225 -2.0597 -H -0.1413 2.5879 -2.3258 -H 0.5031 0.9227 -2.6304 -H -0.8517 1.9895 -0.0727 -H -1.5271 0.8292 -1.2895 -H 3.1678 1.3985 0.1299 -18 -HEAT OF FORMATION = -34.65585 KCAL = -145.00008 KJ; FOR REACTION COORDINATE = 140.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5146 0.0000 0.0000 -C 2.0373 1.4215 0.0000 -C 1.7148 2.1009 -1.3139 -C 0.3587 1.7039 -1.8651 -C -0.5908 1.1184 -0.8376 -H 1.5713 1.9887 0.8478 -H 1.8925 -0.5491 0.9007 -H 1.8971 -0.5376 -0.9067 -H -0.3634 -0.9907 -0.3809 -H -0.3726 0.0991 1.0537 -H 1.7538 3.2126 -1.1676 -H 2.5038 1.8452 -2.0696 -H -0.1397 2.6107 -2.3012 -H 0.5011 0.9600 -2.6924 -H -0.9439 1.9393 -0.1600 -H -1.4823 0.7255 -1.3960 -H 3.1459 1.4234 0.1640 -18 -HEAT OF FORMATION = -34.00290 KCAL = -142.26813 KJ; FOR REACTION COORDINATE = 135.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5134 0.0000 0.0000 -C 2.0307 1.4231 0.0000 -C 1.7309 2.0779 -1.3308 -C 0.3657 1.7124 -1.8819 -C -0.5925 1.0736 -0.8936 -H 1.5446 1.9987 0.8303 -H 1.8908 -0.5482 0.9016 -H 1.8975 -0.5379 -0.9058 -H -0.3645 -1.0092 -0.3276 -H -0.3703 0.1540 1.0481 -H 1.8055 3.1914 -1.2135 -H 2.5154 1.7779 -2.0753 -H -0.1351 2.6452 -2.2585 -H 0.4991 1.0201 -2.7544 -H -1.0346 1.8783 -0.2488 -H -1.4264 0.6232 -1.4971 -H 3.1357 1.4330 0.1859 -18 -HEAT OF FORMATION = -33.31678 KCAL = -139.39741 KJ; FOR REACTION COORDINATE = 130.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5119 0.0000 0.0000 -C 2.0240 1.4250 0.0000 -C 1.7237 2.0737 -1.3328 -C 0.3444 1.7472 -1.8725 -C -0.6074 1.0347 -0.9275 -H 1.5340 1.9997 0.8288 -H 1.8895 -0.5467 0.9023 -H 1.8981 -0.5371 -0.9053 -H -0.3632 -1.0223 -0.2875 -H -0.3654 0.1899 1.0446 -H 1.8318 3.1860 -1.2276 -H 2.4926 1.7440 -2.0815 -H -0.1623 2.7066 -2.1665 -H 0.4604 1.1272 -2.8004 -H -1.1379 1.8043 -0.3063 -H -1.3785 0.5310 -1.5717 -H 3.1284 1.4410 0.1873 -18 -HEAT OF FORMATION = -32.69707 KCAL = -136.80454 KJ; FOR REACTION COORDINATE = 125.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5114 0.0000 0.0000 -C 2.0251 1.4232 0.0000 -C 1.7082 2.0856 -1.3205 -C 0.3086 1.8124 -1.8346 -C -0.6230 1.0079 -0.9462 -H 1.5511 1.9934 0.8412 -H 1.8876 -0.5465 0.9033 -H 1.8977 -0.5393 -0.9040 -H -0.3624 -1.0300 -0.2603 -H -0.3604 0.2123 1.0425 -H 1.8576 3.1932 -1.2145 -H 2.4500 1.7342 -2.0874 -H -0.2009 2.7965 -2.0247 -H 0.3933 1.2902 -2.8253 -H -1.2424 1.7235 -0.3417 -H -1.3269 0.4627 -1.6331 -H 3.1331 1.4339 0.1692 -18 -HEAT OF FORMATION = -32.25889 KCAL = -134.97121 KJ; FOR REACTION COORDINATE = 120.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5110 0.0000 0.0000 -C 2.0266 1.4215 0.0000 -C 1.7027 2.0851 -1.3186 -C 0.2877 1.8531 -1.8092 -C -0.6284 0.9710 -0.9799 -H 1.5597 1.9917 0.8451 -H 1.8857 -0.5467 0.9040 -H 1.8970 -0.5408 -0.9033 -H -0.3639 -1.0385 -0.2215 -H -0.3572 0.2504 1.0355 -H 1.8867 3.1886 -1.2252 -H 2.4201 1.7048 -2.0952 -H -0.2211 2.8514 -1.9068 -H 0.3473 1.4224 -2.8456 -H -1.3311 1.6346 -0.4063 -H -1.2608 0.3853 -1.7022 -H 3.1359 1.4301 0.1612 -18 -HEAT OF FORMATION = -32.07744 KCAL = -134.21200 KJ; FOR REACTION COORDINATE = 115.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5109 0.0000 0.0000 -C 2.0222 1.4226 0.0000 -C 1.6968 2.0838 -1.3188 -C 0.2672 1.8896 -1.7834 -C -0.6285 0.9354 -1.0140 -H 1.5537 1.9931 0.8441 -H 1.8858 -0.5453 0.9049 -H 1.8977 -0.5411 -0.9027 -H -0.3654 -1.0451 -0.1844 -H -0.3547 0.2878 1.0267 -H 1.9144 3.1822 -1.2414 -H 2.3905 1.6732 -2.1019 -H -0.2397 2.8935 -1.7929 -H 0.2997 1.5497 -2.8551 -H -1.4074 1.5456 -0.4791 -H -1.1851 0.3142 -1.7681 -H 3.1315 1.4343 0.1613 -18 -HEAT OF FORMATION = -32.20434 KCAL = -134.74296 KJ; FOR REACTION COORDINATE = 110.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5104 0.0000 0.0000 -C 2.0293 1.4191 0.0000 -C 1.6782 2.0954 -1.3041 -C 0.2313 1.9449 -1.7273 -C -0.6326 0.9101 -1.0332 -H 1.5851 1.9842 0.8607 -H 1.8838 -0.5466 0.9050 -H 1.8960 -0.5436 -0.9020 -H -0.3672 -1.0487 -0.1590 -H -0.3516 0.3126 1.0210 -H 1.9286 3.1871 -1.2305 -H 2.3365 1.6686 -2.1092 -H -0.2701 2.9464 -1.6276 -H 0.2239 1.7169 -2.8296 -H -1.4833 1.4504 -0.5321 -H -1.1113 0.2670 -1.8218 -H 3.1423 1.4222 0.1348 -18 -HEAT OF FORMATION = -32.63798 KCAL = -136.55730 KJ; FOR REACTION COORDINATE = 105.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5097 0.0000 0.0000 -C 2.0444 1.4119 0.0000 -C 1.6577 2.1276 -1.2719 -C 0.1933 2.0182 -1.6425 -C -0.6329 0.9008 -1.0402 -H 1.6411 1.9657 0.8886 -H 1.8821 -0.5492 0.9041 -H 1.8917 -0.5455 -0.9030 -H -0.3693 -1.0490 -0.1511 -H -0.3515 0.3222 1.0182 -H 1.9321 3.2122 -1.1819 -H 2.2749 1.7074 -2.1126 -H -0.3010 3.0015 -1.4114 -H 0.1360 1.9199 -2.7634 -H -1.5459 1.3654 -0.5720 -H -1.0305 0.2530 -1.8690 -H 3.1616 1.3975 0.0948 -18 -HEAT OF FORMATION = -33.34283 KCAL = -139.50639 KJ; FOR REACTION COORDINATE = 100.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5106 0.0000 0.0000 -C 2.0459 1.4116 0.0000 -C 1.6421 2.1382 -1.2611 -C 0.1661 2.0559 -1.5869 -C -0.6261 0.8784 -1.0620 -H 1.6564 1.9607 0.8975 -H 1.8830 -0.5489 0.9042 -H 1.8917 -0.5458 -0.9031 -H -0.3702 -1.0514 -0.1295 -H -0.3517 0.3458 1.0103 -H 1.9388 3.2172 -1.1780 -H 2.2267 1.7059 -2.1186 -H -0.3211 3.0135 -1.2557 -H 0.0680 2.0584 -2.7093 -H -1.5914 1.2797 -0.6416 -H -0.9407 0.2238 -1.9204 -H 3.1646 1.3946 0.0780 -18 -HEAT OF FORMATION = -34.23848 KCAL = -143.25381 KJ; FOR REACTION COORDINATE = 95.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5110 0.0000 0.0000 -C 2.0529 1.4087 0.0000 -C 1.6354 2.1481 -1.2500 -C 0.1487 2.0910 -1.5286 -C -0.6114 0.8618 -1.0840 -H 1.6790 1.9536 0.9068 -H 1.8826 -0.5491 0.9046 -H 1.8900 -0.5488 -0.9023 -H -0.3732 -1.0517 -0.1133 -H -0.3555 0.3669 1.0010 -H 1.9520 3.2215 -1.1724 -H 2.1872 1.7073 -2.1242 -H -0.3277 3.0145 -1.0995 -H 0.0093 2.1909 -2.6422 -H -1.6203 1.2029 -0.7155 -H -0.8395 0.2086 -1.9696 -H 3.1725 1.3850 0.0621 -18 -HEAT OF FORMATION = -35.24500 KCAL = -147.46510 KJ; FOR REACTION COORDINATE = 90.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5112 0.0000 0.0000 -C 2.0601 1.4062 0.0000 -C 1.6184 2.1599 -1.2336 -C 0.1227 2.1239 -1.4623 -C -0.6025 0.8486 -1.0989 -H 1.7083 1.9461 0.9187 -H 1.8833 -0.5510 0.9033 -H 1.8876 -0.5476 -0.9045 -H -0.3745 -1.0524 -0.1013 -H -0.3571 0.3826 0.9944 -H 1.9524 3.2281 -1.1593 -H 2.1352 1.7152 -2.1270 -H -0.3405 3.0015 -0.9355 -H -0.0598 2.3183 -2.5571 -H -1.6460 1.1298 -0.7805 -H -0.7447 0.2057 -2.0093 -H 3.1804 1.3764 0.0380 -18 -HEAT OF FORMATION = -36.26816 KCAL = -151.74596 KJ; FOR REACTION COORDINATE = 85.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5119 0.0000 0.0000 -C 2.0655 1.4052 0.0000 -C 1.5957 2.1805 -1.2108 -C 0.0932 2.1584 -1.3861 -C -0.5924 0.8411 -1.1095 -H 1.7400 1.9345 0.9345 -H 1.8843 -0.5521 0.9023 -H 1.8861 -0.5477 -0.9053 -H -0.3754 -1.0525 -0.0947 -H -0.3599 0.3918 0.9894 -H 1.9415 3.2445 -1.1314 -H 2.0777 1.7429 -2.1263 -H -0.3549 2.9760 -0.7597 -H -0.1355 2.4479 -2.4502 -H -1.6646 1.0609 -0.8437 -H -0.6484 0.2193 -2.0431 -H 3.1863 1.3701 0.0085 -18 -HEAT OF FORMATION = -37.20527 KCAL = -155.66683 KJ; FOR REACTION COORDINATE = 80.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5127 0.0000 0.0000 -C 2.0700 1.4045 0.0000 -C 1.5704 2.2070 -1.1811 -C 0.0621 2.1930 -1.3011 -C -0.5836 0.8398 -1.1150 -H 1.7757 1.9207 0.9522 -H 1.8856 -0.5519 0.9022 -H 1.8857 -0.5477 -0.9058 -H -0.3753 -1.0525 -0.0942 -H -0.3630 0.3956 0.9864 -H 1.9242 3.2672 -1.0903 -H 2.0181 1.7860 -2.1210 -H -0.3671 2.9357 -0.5767 -H -0.2137 2.5744 -2.3230 -H -1.6759 1.0025 -0.8976 -H -0.5545 0.2503 -2.0700 -H 3.1905 1.3637 -0.0253 -18 -HEAT OF FORMATION = -37.93698 KCAL = -158.72834 KJ; FOR REACTION COORDINATE = 75.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5136 0.0000 0.0000 -C 2.0735 1.4039 0.0000 -C 1.5422 2.2394 -1.1436 -C 0.0296 2.2274 -1.2054 -C -0.5759 0.8446 -1.1155 -H 1.8161 1.9044 0.9716 -H 1.8872 -0.5505 0.9028 -H 1.8861 -0.5476 -0.9059 -H -0.3744 -1.0525 -0.0999 -H -0.3663 0.3939 0.9855 -H 1.9011 3.2960 -1.0351 -H 1.9546 1.8441 -2.1099 -H -0.3753 2.8798 -0.3871 -H -0.2948 2.6985 -2.1726 -H -1.6825 0.9508 -0.9457 -H -0.4636 0.2991 -2.0893 -H 3.1926 1.3578 -0.0632 -18 -HEAT OF FORMATION = -38.47390 KCAL = -160.97480 KJ; FOR REACTION COORDINATE = 70.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5143 0.0000 0.0000 -C 2.0727 1.4065 0.0000 -C 1.5394 2.2149 -1.1642 -C 0.0252 2.2151 -1.1970 -C -0.5559 0.8183 -1.1470 -H 1.8000 1.9154 0.9621 -H 1.8885 -0.5517 0.9016 -H 1.8856 -0.5472 -0.9066 -H -0.3766 -1.0531 -0.0753 -H -0.3707 0.4218 0.9713 -H 1.9121 3.2696 -1.0919 -H 1.9311 1.7846 -2.1237 -H -0.3631 2.8220 -0.3370 -H -0.3223 2.7225 -2.1359 -H -1.6711 0.8896 -1.0414 -H -0.3548 0.2854 -2.1135 -H 3.1919 1.3662 -0.0533 -18 -HEAT OF FORMATION = -38.62079 KCAL = -161.58938 KJ; FOR REACTION COORDINATE = 66.00000 DEG -C 0.0000 0.0000 0.0000 -C 1.5152 0.0000 0.0000 -C 2.0658 1.4114 0.0000 -C 1.5158 2.2171 -1.1593 -C 0.0008 2.2167 -1.1613 -C -0.5509 0.8056 -1.1590 -H 1.7974 1.9162 0.9652 -H 1.8905 -0.5497 0.9020 -H 1.8880 -0.5457 -0.9064 -H -0.3755 -1.0543 -0.0638 -H -0.3729 0.4328 0.9654 -H 1.8909 3.2715 -1.0954 -H 1.8899 1.7842 -2.1243 -H -0.3727 2.7646 -0.2563 -H -0.3736 2.7647 -2.0647 -H -1.6694 0.8405 -1.0936 -H -0.2855 0.2995 -2.1242 -H 3.1845 1.3782 -0.0629 diff --git a/jsmol/data/diamond.cif b/jsmol/data/diamond.cif deleted file mode 100644 index 608eb92..0000000 --- a/jsmol/data/diamond.cif +++ /dev/null @@ -1,224 +0,0 @@ -data_global -_chemical_name_mineral 'Diamond' -loop_ -_publ_author_name -'Wyckoff R W G' -_journal_name_full "Crystal Structures" -_journal_volume 1 -_journal_year 1963 -_journal_page_first 7 -_journal_page_last 83 -_publ_section_title -; - Second edition. Interscience Publishers, New York, New York -; -_chemical_formula_sum 'C' -_cell_length_a 3.56679 -_cell_length_b 3.56679 -_cell_length_c 3.56679 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 45.377 -_exptl_crystal_density_diffrn 3.516 -_symmetry_space_group_name_H-M 'F d 3 m' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - 'x,1/2+y,1/2+z' - '1/2+x,y,1/2+z' - '1/2+x,1/2+y,z' - '3/4+z,3/4-x,1/4+y' - '3/4+z,1/4-x,3/4+y' - '1/4+z,3/4-x,3/4+y' - '1/4+z,1/4-x,1/4+y' - '-y,1/2+z,1/2-x' - '-y,+z,-x' - '1/2-y,1/2+z,-x' - '1/2-y,+z,1/2-x' - '3/4+x,3/4-y,1/4+z' - '3/4+x,1/4-y,3/4+z' - '1/4+x,3/4-y,3/4+z' - '1/4+x,1/4-y,1/4+z' - '-z,1/2+x,1/2-y' - '-z,+x,-y' - '1/2-z,1/2+x,-y' - '1/2-z,+x,1/2-y' - '3/4+y,3/4-z,1/4+x' - '3/4+y,1/4-z,3/4+x' - '1/4+y,3/4-z,3/4+x' - '1/4+y,1/4-z,1/4+x' - '-x,1/2+y,1/2-z' - '-x,+y,-z' - '1/2-x,1/2+y,-z' - '1/2-x,+y,1/2-z' - '1/2+x,-z,1/2-y' - '1/2+x,1/2-z,-y' - '+x,-z,-y' - '+x,1/2-z,1/2-y' - '3/4-z,3/4+y,1/4+x' - '3/4-z,1/4+y,3/4+x' - '1/4-z,3/4+y,3/4+x' - '1/4-z,1/4+y,1/4+x' - '1/2+y,-x,1/2-z' - '1/2+y,1/2-x,-z' - '+y,-x,-z' - '+y,1/2-x,1/2-z' - '3/4-x,3/4+z,1/4+y' - '3/4-x,1/4+z,3/4+y' - '1/4-x,3/4+z,3/4+y' - '1/4-x,1/4+z,1/4+y' - '1/2+z,-y,1/2-x' - '1/2+z,1/2-y,-x' - '+z,-y,-x' - '+z,1/2-y,1/2-x' - '3/4-y,3/4+x,1/4+z' - '3/4-y,1/4+x,3/4+z' - '1/4-y,3/4+x,3/4+z' - '1/4-y,1/4+x,1/4+z' - 'x,1/2+z,1/2+y' - 'x,+z,+y' - '1/2+x,1/2+z,+y' - '1/2+x,+z,1/2+y' - '1/4-z,3/4-y,3/4-x' - '1/4-z,1/4-y,1/4-x' - '3/4-z,3/4-y,1/4-x' - '3/4-z,1/4-y,3/4-x' - 'y,1/2+x,1/2+z' - 'y,+x,+z' - '1/2+y,1/2+x,+z' - '1/2+y,+x,1/2+z' - '1/4-x,3/4-z,3/4-y' - '1/4-x,1/4-z,1/4-y' - '3/4-x,3/4-z,1/4-y' - '3/4-x,1/4-z,3/4-y' - 'z,1/2+y,1/2+x' - 'z,+y,+x' - '1/2+z,1/2+y,+x' - '1/2+z,+y,1/2+x' - '1/4-y,3/4-x,3/4-z' - '1/4-y,1/4-x,1/4-z' - '3/4-y,3/4-x,1/4-z' - '3/4-y,1/4-x,3/4-z' - '3/4+z,1/4+x,3/4-y' - '3/4+z,3/4+x,1/4-y' - '1/4+z,1/4+x,1/4-y' - '1/4+z,3/4+x,3/4-y' - '-y,1/2-z,1/2+x' - '-y,-z,+x' - '1/2-y,1/2-z,+x' - '1/2-y,-z,1/2+x' - '3/4+x,1/4+y,3/4-z' - '3/4+x,3/4+y,1/4-z' - '1/4+x,1/4+y,1/4-z' - '1/4+x,3/4+y,3/4-z' - '-z,1/2-x,1/2+y' - '-z,-x,+y' - '1/2-z,1/2-x,+y' - '1/2-z,-x,1/2+y' - '3/4+y,1/4+z,3/4-x' - '3/4+y,3/4+z,1/4-x' - '1/4+y,1/4+z,1/4-x' - '1/4+y,3/4+z,3/4-x' - '-x,1/2-y,1/2+z' - '-x,-y,+z' - '1/2-x,1/2-y,+z' - '1/2-x,-y,1/2+z' - '1/4-z,3/4+x,3/4+y' - '1/4-z,1/4+x,1/4+y' - '3/4-z,3/4+x,1/4+y' - '3/4-z,1/4+x,3/4+y' - 'y,-z,-x' - 'y,1/2-z,1/2-x' - '1/2+y,-z,1/2-x' - '1/2+y,1/2-z,-x' - '1/4-x,3/4+y,3/4+z' - '1/4-x,1/4+y,1/4+z' - '3/4-x,3/4+y,1/4+z' - '3/4-x,1/4+y,3/4+z' - 'z,-x,-y' - 'z,1/2-x,1/2-y' - '1/2+z,-x,1/2-y' - '1/2+z,1/2-x,-y' - '1/4-y,3/4+z,3/4+x' - '1/4-y,1/4+z,1/4+x' - '3/4-y,3/4+z,1/4+x' - '3/4-y,1/4+z,3/4+x' - 'x,-y,-z' - 'x,1/2-y,1/2-z' - '1/2+x,-y,1/2-z' - '1/2+x,1/2-y,-z' - '1/2-x,1/2+z,-y' - '1/2-x,+z,1/2-y' - '-x,1/2+z,1/2-y' - '-x,+z,-y' - '1/4+z,3/4-y,3/4+x' - '1/4+z,1/4-y,1/4+x' - '3/4+z,3/4-y,1/4+x' - '3/4+z,1/4-y,3/4+x' - '1/2-y,1/2+x,-z' - '1/2-y,+x,1/2-z' - '-y,1/2+x,1/2-z' - '-y,+x,-z' - '1/4+x,3/4-z,3/4+y' - '1/4+x,1/4-z,1/4+y' - '3/4+x,3/4-z,1/4+y' - '3/4+x,1/4-z,3/4+y' - '1/2-z,1/2+y,-x' - '1/2-z,+y,1/2-x' - '-z,1/2+y,1/2-x' - '-z,+y,-x' - '1/4+y,3/4-x,3/4+z' - '1/4+y,1/4-x,1/4+z' - '3/4+y,3/4-x,1/4+z' - '3/4+y,1/4-x,3/4+z' - '-x,-z,y' - '-x,1/2-z,1/2+y' - '1/2-x,-z,1/2+y' - '1/2-x,1/2-z,y' - '3/4+z,3/4+y,1/4-x' - '3/4+z,1/4+y,3/4-x' - '1/4+z,3/4+y,3/4-x' - '1/4+z,1/4+y,1/4-x' - '-y,-x,z' - '-y,1/2-x,1/2+z' - '1/2-y,-x,1/2+z' - '1/2-y,1/2-x,z' - '3/4+x,3/4+z,1/4-y' - '3/4+x,1/4+z,3/4-y' - '1/4+x,3/4+z,3/4-y' - '1/4+x,1/4+z,1/4-y' - '-z,-y,x' - '-z,1/2-y,1/2+x' - '1/2-z,-y,1/2+x' - '1/2-z,1/2-y,x' - '3/4+y,3/4+x,1/4-z' - '3/4+y,1/4+x,3/4-z' - '1/4+y,3/4+x,3/4-z' - '1/4+y,1/4+x,1/4-z' - '1/4-z,1/4-x,1/4-y' - '1/4-z,3/4-x,3/4-y' - '3/4-z,1/4-x,3/4-y' - '3/4-z,3/4-x,1/4-y' - 'y,z,x' - 'y,1/2+z,1/2+x' - '1/2+y,z,1/2+x' - '1/2+y,1/2+z,x' - '1/4-x,1/4-y,1/4-z' - '1/4-x,3/4-y,3/4-z' - '3/4-x,1/4-y,3/4-z' - '3/4-x,3/4-y,1/4-z' - 'z,x,y' - 'z,1/2+x,1/2+y' - '1/2+z,x,1/2+y' - '1/2+z,1/2+x,y' - '1/4-y,1/4-z,1/4-x' - '1/4-y,3/4-z,3/4-x' - '3/4-y,1/4-z,3/4-x' - '3/4-y,3/4-z,1/4-x' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -C 0.00000 0.00000 0.00000 diff --git a/jsmol/data/dickite.cif b/jsmol/data/dickite.cif deleted file mode 100644 index b718af6..0000000 --- a/jsmol/data/dickite.cif +++ /dev/null @@ -1,57 +0,0 @@ -data_global -_chemical_name 'Dickite' -loop_ -_publ_author_name -'Dera P' -'Prewitt C T' -'Japel S' -'Bish D L' -'Johnston C T' -_journal_name_full "American Mineralogist" -_journal_volume 88 -_journal_year 2003 -_journal_page_first 1428 -_journal_page_last 1435 -_publ_section_title -; - Pressure-controlled polytypism in hydrous layered materials - Sample: Low pressure dickite at P = 0.1 MPa -; -_chemical_formula_sum 'Si2 Al2 O9 H4' -_cell_length_a 5.161 -_cell_length_b 8.960 -_cell_length_c 14.459 -_cell_angle_alpha 90 -_cell_angle_beta 96.77 -_cell_angle_gamma 90 -_cell_volume 663.959 -_symmetry_space_group_name_H-M 'C 1 c 1' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - '1/2+x,1/2+y,z' - 'x,-y,1/2+z' - '1/2+x,1/2-y,1/2+z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_Uiso_or_equiv -Si1 0.00880 0.40100 0.03240 0.01200 -Si2 -0.00350 0.07220 0.03150 0.01000 -Al1 0.91260 0.25230 0.22330 0.01600 -Al2 0.41840 0.41760 0.22260 0.01800 -O1 0.95620 0.23800 0.98640 0.01700 -O2 0.25480 0.47140 0.98560 0.01800 -O3 0.76360 0.50580 0.99910 0.01700 -O4 0.07890 0.39080 0.14280 0.02100 -O5 0.00250 0.08070 0.14430 0.01200 -O-h1 0.58500 0.27470 0.14880 0.02200 -O-h2 0.24320 0.27800 0.28660 0.01800 -O-h3 0.25250 0.89320 0.28880 0.01500 -O-h4 0.32340 0.58370 0.28630 0.02100 -H1 0.57000 0.17300 0.15200 0.02600 -H2 0.30700 0.26000 0.34600 0.02200 -H3 0.25000 0.99000 0.30500 0.01800 -H4 0.27000 0.58800 0.34200 0.02600 diff --git a/jsmol/data/dna.pse b/jsmol/data/dna.pse deleted file mode 100644 index f34fbc2..0000000 Binary files a/jsmol/data/dna.pse and /dev/null differ diff --git a/jsmol/data/estron.cml b/jsmol/data/estron.cml deleted file mode 100644 index d421ed7..0000000 --- a/jsmol/data/estron.cml +++ /dev/null @@ -1,687 +0,0 @@ - - - - 14.61764 - 10.95325 - 14.14850 - 90.0 - 90.0 - 90.0 - - - - - -0.68264902 - - - 0.48172501 - - - -0.402224 - - - -0.055461999 - - - -0.175846 - - - 0.17749301 - - - 0.201307 - - - -0.185406 - - - 0.33477899 - - - 0.54809499 - - - -0.59915102 - - - -0.180629 - - - 0.048955999 - - - 0.023785001 - - - -0.039499 - - - 0.059269998 - - - 0.064608999 - - - -0.248575 - - - 0.20137399 - - - -0.104729 - - - -0.026105 - - - 0.025812 - - - 0.046704002 - - - -0.36894399 - - - 0.089203998 - - - 0.110828 - - - 0.089914002 - - - 0.023734 - - - 0.095524997 - - - -0.036578 - - - 0.076591998 - - - -0.35119599 - - - 0.18691599 - - - 0.035583999 - - - -0.001084 - - - -0.050179001 - - - -0.033923998 - - - -0.063037001 - - - -0.069881998 - - - 0.128305 - - - 0.162944 - - - 0.461642 - - - 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- - -0.001084 - - - -0.050179001 - - - -0.033923998 - - - -0.063037001 - - - -0.069881998 - - - 0.128305 - - - 0.162944 - - - 0.461642 - - - diff --git a/jsmol/data/exo.xyz b/jsmol/data/exo.xyz deleted file mode 100644 index 3a885db..0000000 --- a/jsmol/data/exo.xyz +++ /dev/null @@ -1,462 +0,0 @@ -20 -exo-start-finish.1 -C 0.6917 2.0465 0.2840 -H 0.5836 2.9001 0.9508 -C 0.0062 1.9342 -1.0031 -H -0.6663 2.6951 -1.3949 -C 0.3248 0.7440 -1.5688 -H -0.0257 0.3420 -2.5178 -C 1.3694 0.0572 -0.7344 -H 2.3466 0.0613 -1.2551 -H 1.1338 -0.9999 -0.5168 -C 1.4226 0.9238 0.4925 -H 2.0387 0.6806 1.3565 -C -0.8136 -0.3959 1.2327 -H -0.6449 0.4869 1.8511 -C -1.4446 -0.5000 0.0473 -H -1.9231 0.2761 -0.5517 -C -1.4588 -1.9547 -0.3307 -C -0.4046 -1.7809 1.6499 -O -0.8196 -2.6947 0.6725 -O -1.8856 -2.5803 -1.2628 -O 0.1696 -2.2414 2.5988 -20 -exo-start-finish.2 -C 0.6868 2.0283 0.2880 -H 0.5877 2.8860 0.9507 -C 0.0015 1.9167 -0.9983 -H -0.6626 2.6823 -1.3954 -C 0.3021 0.7159 -1.5535 -H -0.0551 0.3111 -2.4989 -C 1.3517 0.0311 -0.7233 -H 2.3283 0.0494 -1.2451 -H 1.1308 -1.0303 -0.5135 -C 1.3993 0.8947 0.5062 -H 2.0082 0.6474 1.3743 -C -0.8047 -0.3678 1.2260 -H -0.6656 0.5085 1.8608 -C -1.4358 -0.4724 0.0394 -H -1.9444 0.2965 -0.5439 -C -1.4291 -1.9246 -0.3488 -C -0.3756 -1.7500 1.6323 -O -0.7800 -2.6628 0.6495 -O -1.8486 -2.5502 -1.2843 -O 0.2050 -2.2098 2.5778 -20 -exo-start-finish.3 -C 0.6816 2.0119 0.2915 -H 0.5903 2.8732 0.9508 -C -0.0030 1.9003 -0.9938 -H -0.6596 2.6697 -1.3961 -C 0.2804 0.6893 -1.5386 -H -0.0829 0.2818 -2.4807 -C 1.3377 0.0089 -0.7140 -H 2.3134 0.0473 -1.2371 -H 1.1368 -1.0581 -0.5143 -C 1.3767 0.8679 0.5195 -H 1.9792 0.6175 1.3912 -C -0.7921 -0.3422 1.2181 -H -0.6811 0.5264 1.8684 -C -1.4240 -0.4469 0.0299 -H -1.9606 0.3143 -0.5376 -C -1.4047 -1.8975 -0.3642 -C -0.3511 -1.7229 1.6171 -O -0.7508 -2.6350 0.6315 -O -1.8200 -2.5232 -1.3016 -O 0.2337 -2.1827 2.5601 -20 -exo-start-finish.4 -C 0.6767 1.9969 0.2943 -H 0.5930 2.8617 0.9502 -C -0.0070 1.8853 -0.9896 -H -0.6565 2.6577 -1.3975 -C 0.2595 0.6640 -1.5238 -H -0.1092 0.2540 -2.4630 -C 1.3261 -0.0108 -0.7058 -H 2.3006 0.0499 -1.2301 -H 1.1472 -1.0835 -0.5172 -C 1.3544 0.8428 0.5323 -H 1.9516 0.5904 1.4072 -C -0.7771 -0.3185 1.2094 -H -0.6956 0.5414 1.8754 -C -1.4101 -0.4230 0.0194 -H -1.9755 0.3299 -0.5310 -C -1.3833 -1.8726 -0.3781 -C -0.3291 -1.6983 1.6031 -O -0.7276 -2.6099 0.6166 -O -1.7965 -2.4986 -1.3165 -O 0.2583 -2.1589 2.5444 -20 -exo-start-finish.5 -C 0.6720 1.9827 0.2965 -H 0.5960 2.8506 0.9493 -C -0.0105 1.8709 -0.9853 -H -0.6536 2.6459 -1.3986 -C 0.2391 0.6392 -1.5091 -H -0.1338 0.2279 -2.4464 -C 1.3162 -0.0291 -0.6986 -H 2.2888 0.0552 -1.2239 -H 1.1603 -1.1071 -0.5215 -C 1.3327 0.8183 0.5446 -H 1.9261 0.5652 1.4222 -C -0.7605 -0.2954 1.2004 -H -0.7112 0.5542 1.8827 -C -1.3950 -0.3999 0.0079 -H -1.9910 0.3433 -0.5233 -C -1.3634 -1.8487 -0.3912 -C -0.3086 -1.6749 1.5902 -O -0.7074 -2.5860 0.6033 -O -1.7758 -2.4755 -1.3296 -O 0.2795 -2.1368 2.5305 -20 -exo-start-finish.6 -C 0.6681 1.9703 0.2975 -H 0.6004 2.8409 0.9476 -C -0.0129 1.8586 -0.9812 -H -0.6499 2.6358 -1.4000 -C 0.2193 0.6159 -1.4947 -H -0.1570 0.2044 -2.4308 -C 1.3082 -0.0452 -0.6927 -H 2.2785 0.0621 -1.2187 -H 1.1747 -1.1278 -0.5270 -C 1.3113 0.7950 0.5562 -H 1.9021 0.5424 1.4360 -C -0.7418 -0.2737 1.1908 -H -0.7281 0.5640 1.8896 -C -1.3783 -0.3783 -0.0050 -H -2.0072 0.3536 -0.5137 -C -1.3453 -1.8271 -0.4031 -C -0.2904 -1.6536 1.5787 -O -0.6910 -2.5646 0.5924 -O -1.7576 -2.4552 -1.3410 -O 0.2971 -2.1174 2.5189 -20 -exo-start-finish.7 -C 0.6644 1.9595 0.2973 -H 0.6061 2.8329 0.9449 -C -0.0140 1.8478 -0.9769 -H -0.6439 2.6271 -1.4027 -C 0.1997 0.5928 -1.4801 -H -0.1774 0.1835 -2.4169 -C 1.3021 -0.0596 -0.6879 -H 2.2693 0.0718 -1.2143 -H 1.1915 -1.1464 -0.5338 -C 1.2899 0.7722 0.5676 -H 1.8808 0.5223 1.4483 -C -0.7218 -0.2533 1.1816 -H -0.7484 0.5702 1.8969 -C -1.3611 -0.3582 -0.0189 -H -2.0252 0.3608 -0.5012 -C -1.3296 -1.8072 -0.4138 -C -0.2740 -1.6341 1.5684 -O -0.6778 -2.5449 0.5833 -O -1.7427 -2.4372 -1.3503 -O 0.3122 -2.1002 2.5085 -20 -exo-start-finish.8 -C 0.6614 1.9509 0.2952 -H 0.6143 2.8264 0.9411 -C -0.0133 1.8402 -0.9718 -H -0.6354 2.6212 -1.4063 -C 0.1805 0.5709 -1.4655 -H -0.1939 0.1675 -2.4064 -C 1.2986 -0.0717 -0.6852 -H 2.2621 0.0840 -1.2119 -H 1.2102 -1.1622 -0.5428 -C 1.2688 0.7495 0.5783 -H 1.8636 0.5052 1.4584 -C -0.7002 -0.2343 1.1728 -H -0.7742 0.5723 1.9047 -C -1.3432 -0.3399 -0.0348 -H -2.0476 0.3628 -0.4841 -C -1.3160 -1.7900 -0.4229 -C -0.2603 -1.6164 1.5602 -O -0.6679 -2.5271 0.5768 -O -1.7305 -2.4234 -1.3570 -O 0.3230 -2.0857 2.5010 -20 -exo-start-finish.9 -C 0.6582 1.9467 0.2895 -H 0.6269 2.8240 0.9341 -C -0.0101 1.8368 -0.9658 -H -0.6224 2.6185 -1.4130 -C 0.1622 0.5486 -1.4506 -H -0.2028 0.1570 -2.4004 -C 1.2997 -0.0803 -0.6847 -H 2.2583 0.1021 -1.2110 -H 1.2345 -1.1739 -0.5543 -C 1.2478 0.7272 0.5884 -H 1.8546 0.4956 1.4642 -C -0.6761 -0.2180 1.1660 -H -0.8107 0.5656 1.9150 -C -1.3252 -0.3244 -0.0529 -H -2.0746 0.3583 -0.4593 -C -1.3079 -1.7763 -0.4292 -C -0.2511 -1.6030 1.5546 -O -0.6634 -2.5128 0.5727 -O -1.7260 -2.4143 -1.3593 -O 0.3282 -2.0774 2.4961 -20 -exo-start-finish.10 -C 0.6562 1.9523 0.2773 -H 0.6523 2.8314 0.9205 -C -0.0015 1.8443 -0.9580 -H -0.5976 2.6261 -1.4270 -C 0.1434 0.5263 -1.4350 -H -0.1995 0.1591 -2.4032 -C 1.3074 -0.0821 -0.6889 -H 2.2595 0.1307 -1.2145 -H 1.2667 -1.1787 -0.5714 -C 1.2261 0.7041 0.5982 -H 1.8587 0.4971 1.4623 -C -0.6489 -0.2071 1.1638 -H -0.8656 0.5433 1.9282 -C -1.3088 -0.3155 -0.0756 -H -2.1150 0.3381 -0.4185 -C -1.3077 -1.7710 -0.4306 -C -0.2505 -1.5973 1.5550 -O -0.6679 -2.5051 0.5748 -O -1.7292 -2.4165 -1.3548 -O 0.3219 -2.0794 2.4975 -20 -exo-start-finish.11 -C 0.6546 1.9684 0.2633 -H 0.6897 2.8501 0.9017 -C 0.0081 1.8622 -0.9511 -H -0.5624 2.6444 -1.4500 -C 0.1225 0.5072 -1.4191 -H -0.1892 0.1705 -2.4092 -C 1.3168 -0.0758 -0.6946 -H 2.2611 0.1683 -1.2187 -H 1.3009 -1.1747 -0.5901 -C 1.2026 0.6846 0.6092 -H 1.8686 0.5085 1.4554 -C -0.6173 -0.2038 1.1648 -H -0.9206 0.5089 1.9374 -C -1.2922 -0.3147 -0.1027 -H -2.1509 0.3068 -0.3732 -C -1.3148 -1.7762 -0.4277 -C -0.2566 -1.6023 1.5600 -O -0.6856 -2.5073 0.5844 -O -1.7415 -2.4308 -1.3436 -O 0.3064 -2.0941 2.5037 -20 -exo-start-finish.12 -C 0.6504 1.9782 0.2574 -H 0.7168 2.8625 0.8894 -C 0.0097 1.8730 -0.9457 -H -0.5381 2.6563 -1.4674 -C 0.1011 0.4918 -1.4040 -H -0.1882 0.1757 -2.4081 -C 1.3195 -0.0712 -0.6963 -H 2.2565 0.1994 -1.2188 -H 1.3253 -1.1711 -0.6031 -C 1.1791 0.6690 0.6208 -H 1.8679 0.5136 1.4536 -C -0.5858 -0.1998 1.1610 -H -0.9449 0.4875 1.9347 -C -1.2717 -0.3124 -0.1272 -H -2.1607 0.2878 -0.3489 -C -1.3178 -1.7800 -0.4269 -C -0.2585 -1.6060 1.5622 -O -0.7044 -2.5090 0.5945 -O -1.7514 -2.4408 -1.3350 -O 0.2952 -2.1047 2.5079 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride7 -C 0.6445 1.9817 0.2564 -H 0.7358 2.8679 0.8820 -C 0.0071 1.8770 -0.9407 -H -0.5217 2.6615 -1.4794 -C 0.0793 0.4777 -1.3892 -H -0.1933 0.1759 -2.4031 -C 1.3175 -0.0696 -0.6956 -H 2.2475 0.2242 -1.2164 -H 1.3428 -1.1699 -0.6129 -C 1.1558 0.6544 0.6325 -H 1.8610 0.5131 1.4547 -C -0.5559 -0.1933 1.1541 -H -0.9528 0.4765 1.9266 -C -1.2497 -0.3073 -0.1489 -H -2.1579 0.2782 -0.3364 -C -1.3160 -1.7801 -0.4284 -C -0.2565 -1.6059 1.5620 -O -0.7187 -2.5074 0.6021 -O -1.7564 -2.4453 -1.3299 -O 0.2876 -2.1093 2.5105 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride6 -C 0.6378 1.9816 0.2575 -H 0.7499 2.8694 0.8770 -C 0.0023 1.8773 -0.9359 -H -0.5099 2.6626 -1.4886 -C 0.0577 0.4636 -1.3744 -H -0.2006 0.1735 -2.3965 -C 1.3136 -0.0697 -0.6934 -H 2.2369 0.2454 -1.2126 -H 1.3572 -1.1699 -0.6204 -C 1.1325 0.6401 0.6441 -H 1.8516 0.5104 1.4575 -C -0.5268 -0.1855 1.1455 -H -0.9535 0.4701 1.9164 -C -1.2269 -0.3005 -0.1693 -H -2.1494 0.2735 -0.3293 -C -1.3123 -1.7779 -0.4312 -C -0.2523 -1.6036 1.5602 -O -0.7300 -2.5036 0.6078 -O -1.7603 -2.4463 -1.3262 -O 0.2824 -2.1105 2.5119 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride5 -C 0.6309 1.9795 0.2597 -H 0.7613 2.8684 0.8736 -C -0.0033 1.8753 -0.9311 -H -0.5006 2.6612 -1.4961 -C 0.0361 0.4496 -1.3596 -H -0.2089 0.1698 -2.3890 -C 1.3086 -0.0709 -0.6905 -H 2.2250 0.2643 -1.2078 -H 1.3696 -1.1707 -0.6268 -C 1.1093 0.6258 0.6557 -H 1.8410 0.5065 1.4609 -C -0.4983 -0.1769 1.1362 -H -0.9507 0.4666 1.9052 -C -1.2038 -0.2928 -0.1888 -H -2.1382 0.2713 -0.3250 -C -1.3074 -1.7742 -0.4347 -C -0.2469 -1.5999 1.5574 -O -0.7398 -2.4982 0.6124 -O -1.7632 -2.4452 -1.3237 -O 0.2791 -2.1095 2.5122 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride4 -C 0.6238 1.9761 0.2626 -H 0.7716 2.8659 0.8708 -C -0.0092 1.8721 -0.9264 -H -0.4921 2.6583 -1.5029 -C 0.0144 0.4355 -1.3449 -H -0.2180 0.1654 -2.3812 -C 1.3028 -0.0726 -0.6873 -H 2.2122 0.2823 -1.2026 -H 1.3809 -1.1716 -0.6328 -C 1.0859 0.6115 0.6675 -H 1.8297 0.5019 1.4647 -C -0.4703 -0.1679 1.1266 -H -0.9461 0.4642 1.8934 -C -1.1809 -0.2846 -0.2079 -H -2.1257 0.2705 -0.3221 -C -1.3018 -1.7697 -0.4386 -C -0.2406 -1.5954 1.5542 -O -0.7485 -2.4917 0.6165 -O -1.7649 -2.4428 -1.3218 -O 0.2767 -2.1075 2.5121 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride3 -C 0.6169 1.9719 0.2657 -H 0.7812 2.8623 0.8685 -C -0.0154 1.8680 -0.9220 -H -0.4847 2.6541 -1.5092 -C -0.0074 0.4215 -1.3300 -H -0.2274 0.1608 -2.3729 -C 1.2967 -0.0747 -0.6838 -H 2.1991 0.2995 -1.1970 -H 1.3917 -1.1726 -0.6383 -C 1.0624 0.5973 0.6792 -H 1.8179 0.4970 1.4686 -C -0.4424 -0.1586 1.1171 -H -0.9402 0.4627 1.8814 -C -1.1580 -0.2761 -0.2268 -H -2.1124 0.2702 -0.3200 -C -1.2958 -1.7645 -0.4427 -C -0.2342 -1.5902 1.5507 -O -0.7562 -2.4844 0.6199 -O -1.7663 -2.4395 -1.3202 -O 0.2745 -2.1047 2.5119 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride2 -C 0.6103 1.9672 0.2691 -H 0.7909 2.8577 0.8666 -C -0.0216 1.8635 -0.9176 -H -0.4774 2.6495 -1.5151 -C -0.0294 0.4076 -1.3151 -H -0.2374 0.1563 -2.3645 -C 1.2906 -0.0768 -0.6805 -H 2.1853 0.3166 -1.1913 -H 1.4022 -1.1732 -0.6441 -C 1.0388 0.5830 0.6910 -H 1.8057 0.4918 1.4727 -C -0.4147 -0.1493 1.1077 -H -0.9337 0.4617 1.8693 -C -1.1354 -0.2677 -0.2459 -H -2.0988 0.2702 -0.3188 -C -1.2895 -1.7593 -0.4470 -C -0.2277 -1.5847 1.5474 -O -0.7637 -2.4764 0.6233 -O -1.7670 -2.4364 -1.3189 -O 0.2724 -2.1012 2.5117 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride1 -C 0.6038 1.9624 0.2724 -H 0.8000 2.8527 0.8649 -C -0.0276 1.8587 -0.9134 -H -0.4705 2.6440 -1.5211 -C -0.0514 0.3937 -1.3002 -H -0.2474 0.1515 -2.3558 -C 1.2850 -0.0786 -0.6773 -H 2.1718 0.3343 -1.1856 -H 1.4134 -1.1731 -0.6499 -C 1.0152 0.5689 0.7028 -H 1.7933 0.4867 1.4768 -C -0.3866 -0.1401 1.0987 -H -0.9262 0.4605 1.8573 -C -1.1129 -0.2594 -0.2653 -H -2.0845 0.2702 -0.3182 -C -1.2837 -1.7539 -0.4511 -C -0.2214 -1.5793 1.5440 -O -0.7713 -2.4681 0.6266 -O -1.7686 -2.4329 -1.3172 -O 0.2698 -2.0981 2.5116 -20 -cis-exo-5-norbornene-2,3-dicarboxylic anhydride -C 0.5977 1.9576 0.2756 -H 0.8088 2.8471 0.8635 -C -0.0334 1.8539 -0.9095 -H -0.4640 2.6381 -1.5269 -C -0.0734 0.3801 -1.2854 -H -0.2577 0.1471 -2.3471 -C 1.2798 -0.0802 -0.6744 -H 2.1583 0.3517 -1.1800 -H 1.4244 -1.1727 -0.6559 -C 0.9916 0.5550 0.7147 -H 1.7807 0.4819 1.4812 -C -0.3582 -0.1310 1.0904 -H -0.9180 0.4594 1.8456 -C -1.0907 -0.2514 -0.2854 -H -2.0702 0.2701 -0.3183 -C -1.2780 -1.7485 -0.4551 -C -0.2153 -1.5740 1.5409 -O -0.7791 -2.4594 0.6299 -O -1.7704 -2.4297 -1.3153 -O 0.2670 -2.0950 2.5116 -20 -cyclopentadiene+maleic_anhydride_exo_pm3.profile1 -C 0.5917 1.9531 0.2788 -H 0.8178 2.8416 0.8624 -C -0.0390 1.8495 -0.9057 -H -0.4577 2.6321 -1.5329 -C -0.0956 0.3667 -1.2706 -H -0.2680 0.1431 -2.3384 -C 1.2750 -0.0817 -0.6717 -H 2.1450 0.3687 -1.1744 -H 1.4350 -1.1717 -0.6616 -C 0.9679 0.5414 0.7267 -H 1.7681 0.4775 1.4854 -C -0.3293 -0.1222 1.0830 -H -0.9092 0.4581 1.8341 -C -1.0691 -0.2438 -0.3065 -H -2.0557 0.2697 -0.3191 -C -1.2727 -1.7434 -0.4591 -C -0.2094 -1.5687 1.5380 -O -0.7869 -2.4503 0.6333 -O -1.7723 -2.4270 -1.3132 -O 0.2640 -2.0924 2.5116 diff --git a/jsmol/data/fid.wav b/jsmol/data/fid.wav deleted file mode 100644 index 444819f..0000000 Binary files a/jsmol/data/fid.wav and /dev/null differ diff --git a/jsmol/data/filled.png b/jsmol/data/filled.png deleted file mode 100644 index 63fef53..0000000 Binary files a/jsmol/data/filled.png and /dev/null differ diff --git a/jsmol/data/flexfit.spt b/jsmol/data/flexfit.spt deleted file mode 100644 index b5bae86..0000000 --- a/jsmol/data/flexfit.spt +++ /dev/null @@ -1,37 +0,0 @@ -load files "$tyrosine" "$lysergamide" -select 2.1; translateSelected {10 0 0} -frame *;zoomto 0 {*} 0 -select {2.1} -wireframe only -display remove 1.1 and _H -delay 1 - -// use a SMARTS string to find the key atoms in both molecules -sm = "c1ccccc1CCN" -keyatoms = {*}.find(sm) -select keyatoms -selectionHalos on - -// optional way to get dihedral lists based on SMARTS -//print {1.1}.find(sm, "BONDS") - -// get an array of numbers indicating the dihedrals, their current values, and their target values based on a SMARTS match. -x = compare({1.1},{2.1},sm,"BONDS") - -// rotate using a new option to rotate a whole series of dihedrals concurrently -rotate branch @x 1 - -// overlay one model on another with a fit based on the same SMARTS match -compare {1.1} {2.1} SMARTS @sm rotate translate - -// fly in to the model -zoomto 1 {*} 0 - - -// new distance option -- minimum distances to another atom set -{1.1}.property_d = {1.1}.distance.min({2.1}) -select {1.1} -color balls property_d -select {1.1 and keyatoms} -set echo top -echo tyrosine colored by distance |to lysergamide diff --git a/jsmol/data/gold.cif b/jsmol/data/gold.cif deleted file mode 100644 index 785b216..0000000 --- a/jsmol/data/gold.cif +++ /dev/null @@ -1,18 +0,0 @@ - -data_global -_chemical_name 'Gold' -_chemical_formula_sum 'Au' -_cell_length_a 4.0786 -_cell_length_b 4.0786 -_cell_length_c 4.0786 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 67.85 -_symmetry_space_group_name_H-M 'f m -3 m' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Au 0.00000 0.00000 0.00000 \ No newline at end of file diff --git a/jsmol/data/graphite.cif b/jsmol/data/graphite.cif deleted file mode 100644 index be5ec41..0000000 --- a/jsmol/data/graphite.cif +++ /dev/null @@ -1,52 +0,0 @@ -## CIF file created by Jmol 14.32.74 2022-09-07 18:21 -data_global -_cell_length_a 2.456 -_cell_length_b 2.456 -_cell_length_c 6.696 -_cell_angle_alpha 90.0 -_cell_angle_beta 90.0 -_cell_angle_gamma 120.0 - -_space_group_IT_number 186 -_space_group_name_Hall 'P 6c -2c' -_space_group_name_H-M_alt 'P 63 m c' - -loop_ -_space_group_symop_id -_space_group_symop_operation_xyz -1 x,y,z -2 -x,-x+y,1/2+z -3 x-y,x,1/2+z -4 -y,-x,z -5 -y,x-y,z -6 x-y,-y,1/2+z -7 -x,-y,1/2+z -8 x,x-y,z -9 -x+y,-x,z -10 y,x,1/2+z -11 y,-x+y,1/2+z -12 -x+y,y,z - -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -C1 C 0.000000000000 0.000000000000 0.000000000000 -C2 C 0.333333333333 0.666666666667 0.000000000000 - -loop_ -_atom_type_symbol -C - - - -loop_ -_jmol_atom_index -_jmol_atom_name -_jmol_atom_site_label - 0 C1 C1 - 1 C2 C2 - -# 2 atoms diff --git a/jsmol/data/icsd_200866.cif b/jsmol/data/icsd_200866.cif deleted file mode 100644 index 9e18287..0000000 --- a/jsmol/data/icsd_200866.cif +++ /dev/null @@ -1,305 +0,0 @@ -############################################################################### -# McPherson, G.L.;McPherson, A.M.;Atwood, J.L. (1980) -# Journal of Physics and Chemistry of Solids 41, 495-499 -# Structures of Cs Mg Br3, Cs Cd Br3 and Cs Mg I3 - diamagnetic linear chain \ -# lattices -# -# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) -# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html -############################################################################### - -data_87262-ICSD -_database_code_ICSD 87262 -_audit_creation_date 2000-12-16 -_chemical_name_systematic -'Caesium magnesium iodide' -_chemical_formula_structural -'Cs Mg I3' -_chemical_formula_sum -'Cs1 I3 Mg1' -_publ_section_title -'Cs1 I3 Mg1' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Journal of Physics and Chemistry of Soli' 1980 41 495 499 JPCSAW -loop_ -_publ_author_name -McPherson, G.L.;McPherson, A.M.;Atwood, J.L. -_cell_length_a 8.198(3) -_cell_length_b 8.198(3) -_cell_length_c 7.004(3) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 120. -_cell_volume 407.6607 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'P 63/m m c' -_symmetry_Int_Tables_number 194 -_refine_ls_R_factor_all 0.0794 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 'x, x-y, -z+1/2' - 2 '-x+y, y, -z+1/2' - 3 '-y, -x, -z+1/2' - 4 '-x+y, -x, -z+1/2' - 5 '-y, x-y, -z+1/2' - 6 'x, y, -z+1/2' - 7 '-x, -x+y, z+1/2' - 8 'x-y, -y, z+1/2' - 9 'y, x, z+1/2' - 10 'x-y, x, z+1/2' - 11 'y, -x+y, z+1/2' - 12 '-x, -y, z+1/2' - 13 '-x, -x+y, -z' - 14 'x-y, -y, -z' - 15 'y, x, -z' - 16 'x-y, x, -z' - 17 'y, -x+y, -z' - 18 '-x, -y, -z' - 19 'x, x-y, z' - 20 '-x+y, y, z' - 21 '-y, -x, z' - 22 '-x+y, -x, z' - 23 '-y, x-y, z' - 24 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Cs1+ 1. -Mg2+ 2. -I1- -1. -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -Cs1 Cs1+ 2 d 0.3333 0.6667 0.75 0. 1. -Mg1 Mg2+ 2 a 0 0 0 0. 1. -I1 I1- 6 h 0.1628(8) 0.8372(8) 0.25 0. 1. -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_Beta_11 -_atom_site_aniso_Beta_22 -_atom_site_aniso_Beta_33 -_atom_site_aniso_Beta_12 -_atom_site_aniso_Beta_13 -_atom_site_aniso_Beta_23 -Cs1 Cs1+ 0.0083(13) 0.0083(13) 0.0131(22) 0.0041(7) 0 0 -Mg1 Mg2+ 0.0152(77) 0.0152(77) 0.0084(67) 0.0076(38) 0 0 -I1 I1- 0.0105(12) 0.0105(12) 0.0220(13) 0.0038(9) 0 0 -#End of data_87262-ICSD - -############################################################################### -# McPherson, G.L.;McPherson, A.M.;Atwood, J.L. (1980) -# Journal of Physics and Chemistry of Solids 41, 495-499 -# Structures of Cs Mg Br3, Cs Cd Br3 and Cs Mg I3 - diamagnetic linear chain \ -# lattices -# -# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) -# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html -############################################################################### - -data_87261-ICSD -_database_code_ICSD 87261 -_audit_creation_date 2000-12-16 -_chemical_name_systematic -'Caesium cadmium bromide' -_chemical_formula_structural -'Cs Cd Br3' -_chemical_formula_sum -'Br3 Cd1 Cs1' -_publ_section_title -'Br3 Cd1 Cs1' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Journal of Physics and Chemistry of Soli' 1980 41 495 499 JPCSAW -loop_ -_publ_author_name -McPherson, G.L.;McPherson, A.M.;Atwood, J.L. -_cell_length_a 7.675(3) -_cell_length_b 7.675(3) -_cell_length_c 6.722(3) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 120. -_cell_volume 342.9101 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'P 63/m m c' -_symmetry_Int_Tables_number 194 -_refine_ls_R_factor_all 0.0875 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 'x, x-y, -z+1/2' - 2 '-x+y, y, -z+1/2' - 3 '-y, -x, -z+1/2' - 4 '-x+y, -x, -z+1/2' - 5 '-y, x-y, -z+1/2' - 6 'x, y, -z+1/2' - 7 '-x, -x+y, z+1/2' - 8 'x-y, -y, z+1/2' - 9 'y, x, z+1/2' - 10 'x-y, x, z+1/2' - 11 'y, -x+y, z+1/2' - 12 '-x, -y, z+1/2' - 13 '-x, -x+y, -z' - 14 'x-y, -y, -z' - 15 'y, x, -z' - 16 'x-y, x, -z' - 17 'y, -x+y, -z' - 18 '-x, -y, -z' - 19 'x, x-y, z' - 20 '-x+y, y, z' - 21 '-y, -x, z' - 22 '-x+y, -x, z' - 23 '-y, x-y, z' - 24 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Cs1+ 1. -Cd2+ 2. -Br1- -1. -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -Cs1 Cs1+ 2 d 0.3333 0.6667 0.75 0. 1. -Cd1 Cd2+ 2 a 0 0 0 0. 1. -Br1 Br1- 6 h 0.1656(9) 0.8344(9) 0.25 0. 1. -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_Beta_11 -_atom_site_aniso_Beta_22 -_atom_site_aniso_Beta_33 -_atom_site_aniso_Beta_12 -_atom_site_aniso_Beta_13 -_atom_site_aniso_Beta_23 -Cs1 Cs1+ 0.0122(13) 0.0122(13) 0.0246(20) 0.0061(7) 0 0 -Cd1 Cd2+ 0.0091(11) 0.0091(11) 0.0107(12) 0.0046(6) 0 0 -Br1 Br1- 0.0121(17) 0.0121(17) 0.0162(11) 0.0088(10) 0 0 -#End of data_87261-ICSD - -############################################################################### -# Liminga, R.;Abrahams, S.C.;Bernstein, J.L. (1980) -# Journal of Chemical Physics 73, 1432-1438 -# Piezoelectric Cs2 S2 O6. Room temperature crystal structure -# -# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) -# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html -############################################################################### - -data_200866-ICSD -_database_code_ICSD 200866 -_audit_creation_date 1980-12-31 -_chemical_name_systematic -'Caesium dithionate - first set at 298K' -_chemical_formula_structural -'Cs2 S2 O6' -_chemical_formula_sum -'Cs2 O6 S2' -_publ_section_title -'Cs2 O6 S2' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Journal of Chemical Physics' 1980 73 1432 1438 JCPSA6 -loop_ -_publ_author_name -Liminga, R.;Abrahams, S.C.;Bernstein, J.L. -_cell_length_a 6.35658(4) -_cell_length_b 6.35658(4) -_cell_length_c 11.5391 -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 120. -_cell_volume 403.7808 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'P 63 m c' -_symmetry_Int_Tables_number 186 -_refine_ls_R_factor_all 0.0497 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 '-x, -x+y, z+1/2' - 2 'x-y, -y, z+1/2' - 3 'y, x, z+1/2' - 4 'x-y, x, z+1/2' - 5 'y, -x+y, z+1/2' - 6 '-x, -y, z+1/2' - 7 'x, x-y, z' - 8 '-x+y, y, z' - 9 '-y, -x, z' - 10 '-x+y, -x, z' - 11 '-y, x-y, z' - 12 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Cs1+ 1. -S5+ 5. -O2- -2. -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -Cs1 Cs1+ 2 a 0 0 0 0. 1. -Cs2 Cs1+ 2 b 0.66667 0.33333 0.23847(31) 0. 1. -S1 S5+ 2 b 0.66667 0.33333 0.72229(42) 0. 1. -S2 S5+ 2 b 0.66667 0.33333 0.90534(80) 0. 1. -O1 O2- 6 c 0.7955(8) 0.2045 0.6917(10) 0. 1. -O2 O2- 6 c 0.5387(8) 0.4613 0.9402(10) 0. 1. -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_Beta_11 -_atom_site_aniso_Beta_22 -_atom_site_aniso_Beta_33 -_atom_site_aniso_Beta_12 -_atom_site_aniso_Beta_13 -_atom_site_aniso_Beta_23 -Cs1 Cs1+ 0.01980(19) 0.01980(19) 0.00793(13) 0.0099 0 0 -Cs2 Cs1+ 0.01646(16) 0.01646(16) 0.00910(17) 0.00823 0 0 -S1 S5+ 0.0175(5) 0.0175(5) 0.0038(3) 0.0087 0 0 -S2 S5+ 0.0206(8) 0.0206(8) 0.0058(4) 0.0103 0 0 -O1 O2- 0.0271(23) 0.0271(23) 0.0083(9) 0.0184(26) -.0019(6) 0.0019(6) -O2 O2- 0.0322(28) 0.0322(28) 0.0065(7) 0.0217(30) -.0018(6) 0.0018(6) -#End of data_200866-ICSD - diff --git a/jsmol/data/icsd_250072.cif b/jsmol/data/icsd_250072.cif deleted file mode 100644 index 9765d24..0000000 --- a/jsmol/data/icsd_250072.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################### -# Lomnytska, Ya.F.; Orishchin, S.V.; Babizhetskii, V.S.; Kuz'ma, Yu.B. (2003) -# Neorganicheskie Materialy 39, 664-670 -# Crystal structure of (Ti, Mo)12 P7 and refined phase equilibria in the \ -# Ti-Mo-P system -# -# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) -# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html -############################################################################### - -data_250072-ICSD -_database_code_ICSD 250072 -_audit_creation_date 2004-04-01 -_chemical_name_systematic -'Titanium molybdenum phosphide (3.8/8.2/7)' -_chemical_formula_structural -'Ti3.8 Mo8.2 P7' -_chemical_formula_sum -'Mo8.2 P7 Ti3.8' -_publ_section_title -'Mo8.2 P7 Ti3.8' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Neorganicheskie Materialy' 2003 39 664 670 NMATEI -loop_ -_publ_author_name -Lomnytska, Ya.F.; Orishchin, S.V.; Babizhetskii, V.S.; Kuz'ma, Yu.B. -_cell_length_a 16.7821(6) -_cell_length_b 16.7821(6) -_cell_length_c 3.3196(2) -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 809.671 -_cell_formula_units_Z 3 -_symmetry_space_group_name_H-M 'P -6' -_symmetry_Int_Tables_number 174 -_refine_ls_R_factor_all 0.074 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 '-x+y, -x, -z' - 2 '-y, x-y, -z' - 3 'x, y, -z' - 4 '-x+y, -x, z' - 5 '-y, x-y, z' - 6 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -Mo1+5 1.75 -Ti1+5 1.75 -P3- -3. -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -Mo1 Mo1+5 3 k 0.3761(2) 0.2555(2) 0.5 0.75(9) 1. -Mo2 Mo1+5 3 k 0.4173(2) 0.4562(2) 0.5 0.51(8) 1. -Mo3 Mo1+5 3 k 0.2187(2) 0.2965(2) 0.5 0.70(9) 1. -Mo4 Mo1+5 3 j 0.4459(3) 0.0387(3) 0.0 0.64(10) 0.79(3) -Ti1 Ti1+5 3 j 0.4459(3) 0.0387(3) 0.0 0.64(10) 0.21(3) -Mo5 Mo1+5 3 j 0.1164(3) 0.3680(3) 0.0 0.71(10) 0.83(3) -Ti2 Ti1+5 3 j 0.1164(3) 0.3680(3) 0.0 0.71(10) 0.17(3) -Mo6 Mo1+5 3 k 0.5871(3) 0.1612(3) 0.5 0.69(9) 0.84(3) -Ti3 Ti1+5 3 k 0.5871(3) 0.1612(3) 0.5 0.69(9) 0.16(3) -Mo7 Mo1+5 3 j 0.2917(3) 0.0808(3) 0.0 0.67(10) 0.81(3) -Ti4 Ti1+5 3 j 0.2917(3) 0.0808(3) 0.0 0.67(10) 0.19(3) -Mo8 Mo1+5 3 k 0.2569(3) 0.4949(3) 0.5 0.74(10) 0.76(3) -Ti5 Ti1+5 3 k 0.2569(3) 0.4949(3) 0.5 0.74(10) 0.24(3) -Mo9 Mo1+5 3 j 0.5322(4) 0.2598(4) 0.0 0.79(14) 0.35(3) -Ti6 Ti1+5 3 j 0.5322(4) 0.2598(4) 0.0 0.79(14) 0.65(3) -Mo10 Mo1+5 3 j 0.0767(3) 0.1685(3) 0.0 0.64(11) 0.51(3) -Ti7 Ti1+5 3 j 0.0767(3) 0.1685(3) 0.0 0.64(11) 0.49(3) -Mo11 Mo1+5 3 j 0.1971(5) 0.5901(4) 0.0 1.1(2) 0.35(3) -Ti8 Ti1+5 3 j 0.1971(5) 0.5901(4) 0.0 1.1(2) 0.65(3) -Ti9 Ti1+5 3 k 0.1593(7) 0.0871(6) 0.5 1.4(3) 1. -P1 P3- 1 a 0.0 0.0 0.0 0.9(3) 0.50(6) -P2 P3- 1 b 0.0 0.0 0.5 0.7(5) 0.52(6) -P3 P3- 1 f 0.66667 0.33333 0.5 0.9(3) 1. -P4 P3- 1 d 0.33333 0.66667 0.5 0.8(3) 1. -P5 P3- 3 j 0.6242(7) 0.0836(7) 0.0 0.5(3) 1. -P6 P3- 3 j 0.2478(7) 0.2047(8) 0.0 0.8(3) 1. -P7 P3- 3 k 0.0385(8) 0.2442(9) 0.5 1.1(3) 1. -P8 P3- 3 j 0.2959(7) 0.4193(8) 0.0 0.5(3) 1. -P9 P3- 3 k 0.4205(7) 0.1330(7) 0.5 0.5(3) 1. -P10 P3- 3 k 0.5361(8) 0.6276(8) 0.5 0.7(3) 1. -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_B_11 -_atom_site_aniso_B_22 -_atom_site_aniso_B_33 -_atom_site_aniso_B_12 -_atom_site_aniso_B_13 -_atom_site_aniso_B_23 -Mo1 Mo1+5 0.72(11) 1.02(12) 0.45(13) 0.39(9) 0 0 -Mo2 Mo1+5 0.47(10) 0.67(10) 0.46(12) 0.35(8) 0 0 -Mo3 Mo1+5 1.03(11) 0.77(11) 0.55(12) 0.63(9) 0 0 -Mo4 Mo1+5 0.30(11) 0.82(12) 0.81(14) 0.28(10) 0 0 -Ti1 Ti1+5 0.30(11) 0.82(12) 0.81(14) 0.28(10) 0 0 -Mo5 Mo1+5 0.99(13) 0.87(12) 0.40(14) 0.56(10) 0 0 -Ti2 Ti1+5 0.99(13) 0.87(12) 0.40(14) 0.56(10) 0 0 -Mo6 Mo1+5 0.69(11) 0.72(11) 0.96(13) 0.58(10) 0 0 -Ti3 Ti1+5 0.69(11) 0.72(11) 0.96(13) 0.58(10) 0 0 -Mo7 Mo1+5 0.61(12) 0.65(12) 0.58(14) 0.19(10) 0 0 -Ti4 Ti1+5 0.61(12) 0.65(12) 0.58(14) 0.19(10) 0 0 -Mo8 Mo1+5 0.62(12) 1.06(13) 0.76(14) 0.59(13) 0 0 -Ti5 Ti1+5 0.62(12) 1.06(13) 0.76(14) 0.59(13) 0 0 -Mo9 Mo1+5 1.1(2) 0.7(2) 0.6(2) 0.46(12) 0 0 -Ti6 Ti1+5 1.1(2) 0.7(2) 0.6(2) 0.46(12) 0 0 -Mo10 Mo1+5 0.42(14) 1.20(14) 0.30(14) 0.39(12) 0 0 -Ti7 Ti1+5 0.42(14) 1.20(14) 0.30(14) 0.39(12) 0 0 -Mo11 Mo1+5 0.42(14) 1.20(14) 0.30(14) 0.39(12) 0 0 -Ti8 Ti1+5 0.42(14) 1.20(14) 0.30(14) 0.39(12) 0 0 -Ti9 Ti1+5 3.8(4) 1.3(3) 0.1(3) 1.9(3) 0 0 -P1 P3- 0.9(3) 0.9(3) 0.9(3) 0 0 0 -P2 P3- 0.7(5) 0.7(5) 0.7(5) 0 0 0 -P3 P3- 1.0(4) 1.0(4) 0.8(7) 0.5(4) 0 0 -P4 P3- 1.0(4) 1.0(4) 0.4(6) 0.5(4) 0 0 -P5 P3- 0.9(3) 0.4(3) 0.2(3) 0.2(3) 0 0 -P6 P3- 0.3(3) 1.0(4) 1.0(4) 0.4(3) 0 0 -P7 P3- 1.2(4) 0.5(3) 0.9(5) -0.1(3) 0 0 -P8 P3- 0.0(3) 0.8(3) 0.6(4) 0.1(3) 0 0 -P9 P3- 0.7(3) 0.5(3) 0.4(3) 0.4(3) 0 0 -P10 P3- 1.2(4) 1.2(4) 0.1(3) 0.8(3) 0 0 -#End of data_250072-ICSD - diff --git a/jsmol/data/icsd_26520.cif b/jsmol/data/icsd_26520.cif deleted file mode 100644 index 54c72e4..0000000 --- a/jsmol/data/icsd_26520.cif +++ /dev/null @@ -1,97 +0,0 @@ -############################################################################### -# Plewa, M.;Tebbe, K.F. (1981) -# Zeitschrift fuer Anorg. und Allgemeine Chemie 477, 7-20 -# I(NI4)(NH3), ein neues Derivat des Iodstickstoffs -# -# CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) -# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html -############################################################################### - -data_26520-ICSD -_database_code_ICSD 26520 -_audit_creation_date 1981-12-31 -_chemical_name_systematic -'Iodine(I) tetraiodonitrate(III) ammonia' -_chemical_formula_structural -'I (N I4) (N H3)' -_chemical_formula_sum -'H3 I5 N2' -_publ_section_title -'H3 I5 N2' -loop_ -_citation_id -_citation_journal_abbrev -_citation_year -_citation_journal_volume -_citation_page_first -_citation_page_last -_citation_journal_id_ASTM -primary 'Zeitschrift fuer Anorg. und Allgemeine C' 1981 477 7 20 ZAACAB -loop_ -_publ_author_name -Plewa, M.;Tebbe, K.F. -_cell_length_a 8.425(1) -_cell_length_b 8.425(1) -_cell_length_c 8.765(1) -_cell_angle_alpha 90. -_cell_angle_beta 90. -_cell_angle_gamma 120. -_cell_volume 538.7908 -_cell_formula_units_Z 2 -_symmetry_space_group_name_H-M 'P 63 m c' -_symmetry_Int_Tables_number 186 -_refine_ls_R_factor_all 0.0479 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz - 1 '-x, -x+y, z+1/2' - 2 'x-y, -y, z+1/2' - 3 'y, x, z+1/2' - 4 'x-y, x, z+1/2' - 5 'y, -x+y, z+1/2' - 6 '-x, -y, z+1/2' - 7 'x, x-y, z' - 8 '-x+y, y, z' - 9 '-y, -x, z' - 10 '-x+y, -x, z' - 11 '-y, x-y, z' - 12 'x, y, z' -loop_ -_atom_type_symbol -_atom_type_oxidation_number -I1+ 1. -I1- -1. -N3+ 3. -N3- -3. -H1+ 1. -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_symmetry_multiplicity -_atom_site_Wyckoff_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_B_iso_or_equiv -_atom_site_occupancy -I1 I1+ 2 a 0 0 0.3536(3) 0. 1. -I2 I1- 6 c 0.19254(6) 0.38508(6) 0 0. 1. -I3 I1- 2 b 0.3333 0.6667 0.3417(3) 0. 1. -N1 N3+ 2 b 0.3333 0.6667 0.087(2) 0. 1. -N2 N3- 2 b 0.6667 0.3333 0.11(2) 0. 1. -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_aniso_B_11 -_atom_site_aniso_B_22 -_atom_site_aniso_B_33 -_atom_site_aniso_B_12 -_atom_site_aniso_B_13 -_atom_site_aniso_B_23 -I1 I1+ 2.13(3) 2.13(3) 2.50(6) 1.07(2) 0 0 -I2 I1- 1.98(4) 1.98(4) 2.73(4) 0.85(4) -.25 0.25 -I3 I1- 3.23(4) 3.23(4) 2.64(7) 1.62(4) 0 0 -N1 N3+ 0.09(3) 0.09(3) 2.2(9) 0.045 0 0 -N2 N3- 15.(4) 15.(4) 5.(3) 7.5 0 0 -#End of data_26520-ICSD - diff --git a/jsmol/data/ir_assigned.jdx b/jsmol/data/ir_assigned.jdx deleted file mode 100644 index 16c9a16..0000000 --- a/jsmol/data/ir_assigned.jdx +++ /dev/null @@ -1,1108 +0,0 @@ -##TITLE=$$ Begin of the link block -##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01 -##ORIGIN= -##OWNER= -##DATA TYPE=LINK -##BLOCKS=3 -##TITLE=$$ Begin of the structure block -##JCAMP-CS=3.7 $$ ACD/Spectrus 2012 v 14.01 -##ORIGIN= -##OWNER= -##BLOCK_ID=1 -##ATOMLIST= -$$ AN AS NH - 1 C - 2 C - 3 C - 4 C - 5 C - 6 C - 7 C - 8 O - 9 C - 10 C - 11 C - 12 H - 13 H - 14 H - 15 H - 16 H - 17 H - 18 H - 19 H - 20 H - 21 H - 22 H - 23 H - 24 H - 25 H -##BONDLIST= -$$ AN1 AN2 BT - 1 2 S - 1 3 D - 1 13 S - 2 4 S - 2 14 S - 2 15 S - 3 5 S - 3 7 S - 4 6 S - 4 9 S - 4 12 S - 5 6 S - 5 8 D - 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-(1434.5686,31.1354,'7,18,19,20',undefined) -(2854.6709,56.5426,'7,18,19,20',undefined) -(2886.9788,42.8044,'7,18,19,20',undefined) -(2923.6267,32.2641,'7,18,19,20',undefined) -(2953.0413,40.82,'7,18,19,20',undefined) -(2970.8831,38.0867,'7,18,19,20',undefined) -(1367.0594,29.3496,'11,23,24,25',undefined) -(1434.5686,31.1354,'11,23,24,25',undefined) -(2854.6709,56.5426,'11,23,24,25',undefined) -(2886.9788,42.8044,'11,23,24,25',undefined) -(2923.6267,32.2641,'11,23,24,25',undefined) -(2953.0413,40.82,'11,23,24,25',undefined) -(2970.8831,38.0867,'11,23,24,25',undefined) - -$$ ===================================================== -$$ End of Advanced Chemistry Development specific data -$$ ===================================================== -##END=$$ End of the data block -##END=$$ End of the link block diff --git a/jsmol/data/jmestar.png b/jsmol/data/jmestar.png deleted file mode 100644 index 5950dcc..0000000 Binary files a/jsmol/data/jmestar.png and /dev/null differ diff --git a/jsmol/data/k04041.cif b/jsmol/data/k04041.cif deleted file mode 100644 index ec319ac..0000000 --- a/jsmol/data/k04041.cif +++ /dev/null @@ -1,567 +0,0 @@ - -data_k04041 - -_audit_creation_method SHELXL-97 -_chemical_name_systematic -; - ? -; -_chemical_name_common ? -_chemical_melting_point ? -_chemical_formula_moiety ? -_chemical_formula_sum - 'C24 H32 O4 Si' -_chemical_formula_weight 412.59 - -loop_ - _atom_type_symbol - _atom_type_description - _atom_type_scat_dispersion_real - _atom_type_scat_dispersion_imag - _atom_type_scat_source - 'C' 'C' .0033 .0016 - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - 'H' 'H' .0000 .0000 - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - 'O' 'O' .0106 .0060 - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - 'Si' 'Si' .0817 .0704 - 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' - -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M 'A b a 2' - -loop_ - _symmetry_equiv_pos_as_xyz - 'x, y, z' - '-x, -y, z' - '-x+1/2, y+1/2, z' - 'x+1/2, -y+1/2, z' - 'x, y+1/2, z+1/2' - '-x, -y+1/2, z+1/2' - '-x+1/2, y+1, z+1/2' - 'x+1/2, -y+1, z+1/2' - -_cell_length_a 13.78770(10) -_cell_length_b 27.9022(2) -_cell_length_c 11.44220(10) -_cell_angle_alpha 90.00 -_cell_angle_beta 90.00 -_cell_angle_gamma 90.00 -_cell_volume 4401.90(6) -_cell_formula_units_Z 8 -_cell_measurement_temperature 90.0(2) -_cell_measurement_reflns_used 2816 -_cell_measurement_theta_min 1.00 -_cell_measurement_theta_max 27.48 - -_exptl_crystal_description 'irregular block' -_exptl_crystal_colour colourless -_exptl_crystal_size_max 0.42 -_exptl_crystal_size_mid 0.20 -_exptl_crystal_size_min 0.12 -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 1.245 -_exptl_crystal_density_method 'not measured' -_exptl_crystal_F_000 1776 -_exptl_absorpt_coefficient_mu 0.134 -_exptl_absorpt_correction_type multi-scan -_exptl_absorpt_correction_T_min 0.9460 -_exptl_absorpt_correction_T_max 0.9841 -_exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997)' - -_exptl_special_details -; - ? -; - -_diffrn_ambient_temperature 90.0(2) -_diffrn_radiation_wavelength 0.71073 -_diffrn_radiation_type MoK\a -_diffrn_radiation_source 'fine-focus sealed tube' -_diffrn_radiation_monochromator graphite -_diffrn_measurement_device_type 'Nonius KappaCCD diffractometer -_diffrn_measurement_method '\w scans at fixed \c = 55\%' -_diffrn_detector_area_resol_mean 18 -_diffrn_standards_number ? -_diffrn_standards_interval_count ? -_diffrn_standards_interval_time ? -_diffrn_standards_decay_% ? -_diffrn_reflns_number 4899 -_diffrn_reflns_av_R_equivalents 0.0000 -_diffrn_reflns_av_sigmaI/netI 0.0286 -_diffrn_reflns_limit_h_min -17 -_diffrn_reflns_limit_h_max 17 -_diffrn_reflns_limit_k_min -36 -_diffrn_reflns_limit_k_max 35 -_diffrn_reflns_limit_l_min -14 -_diffrn_reflns_limit_l_max 14 -_diffrn_reflns_theta_min 1.46 -_diffrn_reflns_theta_max 27.48 -_reflns_number_total 4899 -_reflns_number_gt 4478 -_reflns_threshold_expression >2\s(I) - -_computing_data_collection 'COLLECT (Nonius, 1998)' -_computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' -_computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' -_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' -_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' -_computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 1994)' -_computing_publication_material -; -SHELX97-2 (Sheldrick, 1997) and local procedures -; - -_refine_special_details -; - Refinement of F^2^ against ALL reflections. The weighted R-factor wR and - goodness of fit S are based on F^2^, conventional R-factors R are based - on F, with F set to zero for negative F^2^. The threshold expression of - F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is - not relevant to the choice of reflections for refinement. R-factors based - on F^2^ are statistically about twice as large as those based on F, and R- - factors based on ALL data will be even larger. -; - -_refine_ls_structure_factor_coef Fsqd -_refine_ls_matrix_type full -_refine_ls_weighting_scheme calc -_refine_ls_weighting_details - 'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.7921P] where P=(Fo^2^+2Fc^2^)/3' -_atom_sites_solution_primary direct -_atom_sites_solution_secondary difmap -_atom_sites_solution_hydrogens geom -_refine_ls_hydrogen_treatment constr -_refine_ls_extinction_method none -_refine_ls_extinction_coef ? -_refine_ls_abs_structure_details - 'Flack H D (1983), Acta Cryst. A39, 876-881' -_refine_ls_abs_structure_Flack 0.50 -_refine_ls_number_reflns 4899 -_refine_ls_number_parameters 267 -_refine_ls_number_restraints 1 -_refine_ls_R_factor_all 0.0380 -_refine_ls_R_factor_gt 0.0317 -_refine_ls_wR_factor_ref 0.0760 -_refine_ls_wR_factor_gt 0.0730 -_refine_ls_goodness_of_fit_ref 1.031 -_refine_ls_restrained_S_all 1.031 -_refine_ls_shift/su_max 0.000 -_refine_ls_shift/su_mean 0.000 - -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_U_iso_or_equiv - _atom_site_adp_type - _atom_site_occupancy - _atom_site_symmetry_multiplicity - _atom_site_calc_flag - _atom_site_refinement_flags - _atom_site_disorder_assembly - _atom_site_disorder_group -Si1 Si 0.59210(3) 0.139929(14) 0.69923(4) 0.01433(9) Uani 1 1 d . . . -O1 O 0.32903(8) 0.01898(4) 0.75383(10) 0.0213(2) Uani 1 1 d . . . -O2 O 0.49025(8) 0.22026(4) 0.97089(11) 0.0244(3) Uani 1 1 d . . . -O3 O 0.57574(8) 0.15213(4) 0.95964(10) 0.0177(2) Uani 1 1 d . . . -O4 O 0.39935(8) 0.11662(4) 1.06541(10) 0.0199(2) Uani 1 1 d . . . -C1 C 0.42209(11) 0.14961(5) 0.87215(13) 0.0137(3) Uani 1 1 d . . . -C2 C 0.46997(11) 0.12205(5) 0.76647(13) 0.0139(3) Uani 1 1 d . . . -H2 H 0.4227 0.1265 0.7011 0.017 Uiso 1 1 calc R . . -C3 C 0.47052(11) 0.06721(5) 0.78741(13) 0.0153(3) Uani 1 1 d . . . -H3A H 0.4972 0.0507 0.7179 0.018 Uiso 1 1 calc R . . -H3B H 0.5123 0.0596 0.8552 0.018 Uiso 1 1 calc R . . -C4 C 0.36894(11) 0.05000(5) 0.81023(13) 0.0157(3) Uani 1 1 d . . . -C5 C 0.31559(11) 0.07613(5) 0.90959(13) 0.0155(3) Uani 1 1 d . . . -C6 C 0.22714(11) 0.10349(6) 0.85768(14) 0.0206(3) Uani 1 1 d . . . -H6A H 0.1865 0.0807 0.8130 0.025 Uiso 1 1 calc R . . -H6B H 0.1873 0.1163 0.9226 0.025 Uiso 1 1 calc R . . -C7 C 0.25624(11) 0.14480(5) 0.77757(14) 0.0181(3) Uani 1 1 d . . . -H7A H 0.1973 0.1630 0.7559 0.022 Uiso 1 1 calc R . . -H7B H 0.2842 0.1314 0.7049 0.022 Uiso 1 1 calc R . . -C8 C 0.32996(11) 0.17957(5) 0.83201(14) 0.0168(3) Uani 1 1 d . . . -C9 C 0.38243(10) 0.11368(5) 0.96164(14) 0.0151(3) Uani 1 1 d . . . -C10 C 0.35811(12) 0.21754(6) 0.74060(15) 0.0215(4) Uani 1 1 d . . . -H10A H 0.2998 0.2347 0.7149 0.032 Uiso 1 1 calc R . . -H10B H 0.3885 0.2018 0.6734 0.032 Uiso 1 1 calc R . . -H10C H 0.4039 0.2403 0.7753 0.032 Uiso 1 1 calc R . . -C11 C 0.28117(12) 0.20531(6) 0.93607(15) 0.0240(4) Uani 1 1 d . . . -H11A H 0.3222 0.2320 0.9618 0.036 Uiso 1 1 calc R . . -H11B H 0.2726 0.1826 1.0007 0.036 Uiso 1 1 calc R . . -H11C H 0.2177 0.2176 0.9118 0.036 Uiso 1 1 calc R . . -C12 C 0.49720(11) 0.17937(5) 0.93865(14) 0.0166(3) Uani 1 1 d . . . -C13 C 0.65024(12) 0.17413(6) 1.03120(15) 0.0233(4) Uani 1 1 d . . . -H13A H 0.6655 0.2060 1.0004 0.035 Uiso 1 1 calc R . . -H13B H 0.7087 0.1542 1.0298 0.035 Uiso 1 1 calc R . . -H13C H 0.6268 0.1771 1.1118 0.035 Uiso 1 1 calc R . . -C14 C 0.27972(12) 0.03943(6) 1.00075(14) 0.0200(3) Uani 1 1 d . . . -H14A H 0.2487 0.0570 1.0659 0.024 Uiso 1 1 calc R . . -H14B H 0.2295 0.0190 0.9641 0.024 Uiso 1 1 calc R . . -C15 C 0.35757(12) 0.00771(6) 1.04986(15) 0.0212(3) Uani 1 1 d . . . -H15 H 0.4081 0.0222 1.0939 0.025 Uiso 1 1 calc R . . -C16 C 0.35978(13) -0.03913(6) 1.03534(15) 0.0252(4) Uani 1 1 d . . . -H16A H 0.3102 -0.0546 0.9917 0.030 Uiso 1 1 calc R . . -H16B H 0.4109 -0.0574 1.0685 0.030 Uiso 1 1 calc R . . -C17 C 0.61792(11) 0.20559(5) 0.70619(16) 0.0206(3) Uani 1 1 d . . . -H17A H 0.6305 0.2149 0.7874 0.031 Uiso 1 1 calc R . . -H17B H 0.5619 0.2234 0.6765 0.031 Uiso 1 1 calc R . . -H17C H 0.6750 0.2129 0.6583 0.031 Uiso 1 1 calc R . . -C18 C 0.69697(11) 0.10510(6) 0.75715(14) 0.0199(3) Uani 1 1 d . . . -H18A H 0.7519 0.1080 0.7033 0.030 Uiso 1 1 calc R . . -H18B H 0.6787 0.0713 0.7648 0.030 Uiso 1 1 calc R . . -H18C H 0.7155 0.1177 0.8339 0.030 Uiso 1 1 calc R . . -C19 C 0.57368(11) 0.12371(6) 0.54086(13) 0.0175(3) Uani 1 1 d . . . -C20 C 0.53745(11) 0.15768(6) 0.46127(15) 0.0218(3) Uani 1 1 d . . . -H20 H 0.5269 0.1897 0.4864 0.026 Uiso 1 1 calc R . . -C21 C 0.51694(12) 0.14510(7) 0.34646(15) 0.0274(4) Uani 1 1 d . . . -H21 H 0.4922 0.1685 0.2940 0.033 Uiso 1 1 calc R . . -C22 C 0.53214(12) 0.09899(8) 0.30816(16) 0.0308(4) Uani 1 1 d . . . -H22 H 0.5174 0.0906 0.2297 0.037 Uiso 1 1 calc R . . -C23 C 0.56882(13) 0.06492(7) 0.38363(16) 0.0301(4) Uani 1 1 d . . . -H23 H 0.5799 0.0331 0.3570 0.036 Uiso 1 1 calc R . . -C24 C 0.58970(11) 0.07726(6) 0.49931(15) 0.0216(3) Uani 1 1 d . . . -H24 H 0.6152 0.0537 0.5506 0.026 Uiso 1 1 calc R . . - -loop_ - _atom_site_aniso_label - _atom_site_aniso_U_11 - _atom_site_aniso_U_22 - _atom_site_aniso_U_33 - _atom_site_aniso_U_23 - _atom_site_aniso_U_13 - _atom_site_aniso_U_12 -Si1 0.01461(19) 0.01408(18) 0.01431(18) 0.00058(18) 0.00054(17) -0.00076(15) -O1 0.0241(6) 0.0190(6) 0.0208(6) -0.0015(5) -0.0034(5) -0.0044(5) -O2 0.0291(6) 0.0152(5) 0.0290(6) -0.0055(5) -0.0054(5) 0.0017(5) -O3 0.0169(5) 0.0165(5) 0.0198(6) -0.0027(4) -0.0058(5) -0.0008(4) -O4 0.0242(6) 0.0226(6) 0.0130(5) -0.0017(4) -0.0007(4) 0.0017(4) -C1 0.0144(7) 0.0131(7) 0.0135(7) -0.0007(6) -0.0014(6) 0.0026(5) -C2 0.0137(7) 0.0144(7) 0.0136(7) -0.0001(6) -0.0009(6) 0.0001(5) -C3 0.0172(7) 0.0136(7) 0.0151(7) -0.0012(6) 0.0022(6) -0.0003(6) -C4 0.0193(8) 0.0132(7) 0.0145(7) 0.0028(6) -0.0025(6) 0.0000(6) -C5 0.0143(7) 0.0164(7) 0.0159(7) 0.0021(6) -0.0002(6) -0.0009(6) -C6 0.0150(8) 0.0235(8) 0.0233(9) 0.0018(7) -0.0010(6) 0.0026(6) -C7 0.0142(7) 0.0219(8) 0.0184(8) 0.0024(6) -0.0031(6) 0.0043(6) -C8 0.0163(7) 0.0171(7) 0.0170(7) 0.0008(6) -0.0021(6) 0.0058(6) -C9 0.0135(7) 0.0155(7) 0.0162(7) 0.0001(6) 0.0007(6) 0.0046(6) -C10 0.0229(9) 0.0172(8) 0.0243(9) 0.0025(6) -0.0027(7) 0.0038(6) -C11 0.0241(9) 0.0227(8) 0.0252(9) -0.0025(7) 0.0012(7) 0.0090(6) -C12 0.0196(8) 0.0164(8) 0.0137(7) 0.0011(6) -0.0005(6) -0.0003(6) -C13 0.0237(8) 0.0234(9) 0.0228(9) -0.0010(7) -0.0094(7) -0.0046(7) -C14 0.0199(8) 0.0214(8) 0.0187(8) 0.0035(6) 0.0036(6) -0.0020(6) -C15 0.0238(9) 0.0229(8) 0.0171(7) 0.0041(7) -0.0003(7) -0.0026(6) -C16 0.0277(9) 0.0284(9) 0.0196(8) 0.0033(7) 0.0023(7) 0.0011(7) -C17 0.0229(8) 0.0176(7) 0.0214(7) 0.0007(7) 0.0012(7) -0.0038(6) -C18 0.0167(8) 0.0230(8) 0.0201(8) 0.0023(7) 0.0014(6) 0.0003(6) -C19 0.0148(8) 0.0207(8) 0.0169(8) 0.0009(6) 0.0015(6) -0.0028(6) -C20 0.0190(8) 0.0259(8) 0.0204(8) 0.0029(7) 0.0019(7) -0.0010(6) -C21 0.0187(8) 0.0441(11) 0.0194(9) 0.0075(8) -0.0004(6) 0.0005(8) -C22 0.0190(9) 0.0576(13) 0.0158(8) -0.0091(8) 0.0008(7) -0.0037(8) -C23 0.0268(10) 0.0374(10) 0.0262(9) -0.0123(8) 0.0027(7) -0.0005(8) -C24 0.0188(8) 0.0253(8) 0.0208(8) -0.0017(7) 0.0020(6) -0.0003(6) - -_geom_special_details -; - All esds (except the esd in the dihedral angle between two l.s. planes) - are estimated using the full covariance matrix. The cell esds are taken - into account individually in the estimation of esds in distances, angles - and torsion angles; correlations between esds in cell parameters are only - used when they are defined by crystal symmetry. An approximate (isotropic) - treatment of cell esds is used for estimating esds involving l.s. planes. -; - -loop_ - _geom_bond_atom_site_label_1 - _geom_bond_atom_site_label_2 - _geom_bond_distance - _geom_bond_site_symmetry_2 - _geom_bond_publ_flag -Si1 C18 1.8640(16) . ? -Si1 C17 1.8681(15) . ? -Si1 C19 1.8849(16) . ? -Si1 C2 1.9174(15) . ? -O1 C4 1.2118(19) . ? -O2 C12 1.2027(19) . ? -O3 C12 1.3446(18) . ? -O3 C13 1.4500(18) . ? -O4 C9 1.2129(19) . ? -C1 C12 1.530(2) . ? -C1 C9 1.534(2) . ? -C1 C2 1.578(2) . ? -C1 C8 1.588(2) . ? -C2 C3 1.549(2) . ? -C2 H2 1.0000 . ? -C3 C4 1.503(2) . ? -C3 H3A 0.9900 . ? -C3 H3B 0.9900 . ? -C4 C5 1.538(2) . ? -C5 C9 1.517(2) . ? -C5 C14 1.543(2) . ? -C5 C6 1.557(2) . ? -C6 C7 1.526(2) . ? -C6 H6A 0.9900 . ? -C6 H6B 0.9900 . ? -C7 C8 1.537(2) . ? -C7 H7A 0.9900 . ? -C7 H7B 0.9900 . ? -C8 C10 1.538(2) . ? -C8 C11 1.545(2) . ? -C10 H10A 0.9800 . ? -C10 H10B 0.9800 . ? -C10 H10C 0.9800 . ? -C11 H11A 0.9800 . ? -C11 H11B 0.9800 . ? -C11 H11C 0.9800 . ? -C13 H13A 0.9800 . ? -C13 H13B 0.9800 . ? -C13 H13C 0.9800 . ? -C14 C15 1.500(2) . ? -C14 H14A 0.9900 . ? -C14 H14B 0.9900 . ? -C15 C16 1.318(2) . ? -C15 H15 0.9500 . ? -C16 H16A 0.9500 . ? -C16 H16B 0.9500 . ? -C17 H17A 0.9800 . ? -C17 H17B 0.9800 . ? -C17 H17C 0.9800 . ? -C18 H18A 0.9800 . ? -C18 H18B 0.9800 . ? -C18 H18C 0.9800 . ? -C19 C24 1.398(2) . ? -C19 C20 1.406(2) . ? -C20 C21 1.389(3) . ? -C20 H20 0.9500 . ? -C21 C22 1.375(3) . ? -C21 H21 0.9500 . ? -C22 C23 1.380(3) . ? -C22 H22 0.9500 . ? -C23 C24 1.398(2) . ? -C23 H23 0.9500 . ? -C24 H24 0.9500 . ? - -loop_ - _geom_angle_atom_site_label_1 - _geom_angle_atom_site_label_2 - _geom_angle_atom_site_label_3 - _geom_angle - _geom_angle_site_symmetry_1 - _geom_angle_site_symmetry_3 - _geom_angle_publ_flag -C18 Si1 C17 110.39(7) . . ? -C18 Si1 C19 108.73(7) . . ? -C17 Si1 C19 107.59(8) . . ? -C18 Si1 C2 113.76(7) . . ? -C17 Si1 C2 113.92(7) . . ? -C19 Si1 C2 101.82(7) . . ? -C12 O3 C13 115.60(12) . . ? -C12 C1 C9 105.31(12) . . ? -C12 C1 C2 111.25(12) . . ? -C9 C1 C2 110.01(11) . . ? -C12 C1 C8 113.54(12) . . ? -C9 C1 C8 104.59(11) . . ? -C2 C1 C8 111.68(12) . . ? -C3 C2 C1 111.41(12) . . ? -C3 C2 Si1 108.35(10) . . ? -C1 C2 Si1 123.24(10) . . ? -C3 C2 H2 103.9 . . ? -C1 C2 H2 103.9 . . ? -Si1 C2 H2 103.9 . . ? -C4 C3 C2 109.75(12) . . ? -C4 C3 H3A 109.7 . . ? -C2 C3 H3A 109.7 . . ? -C4 C3 H3B 109.7 . . ? -C2 C3 H3B 109.7 . . ? -H3A C3 H3B 108.2 . . ? -O1 C4 C3 123.96(14) . . ? -O1 C4 C5 121.00(14) . . ? -C3 C4 C5 115.00(12) . . ? -C9 C5 C4 109.09(12) . . ? -C9 C5 C14 112.81(13) . . ? -C4 C5 C14 109.79(12) . . ? -C9 C5 C6 106.68(12) . . ? -C4 C5 C6 108.97(12) . . ? -C14 C5 C6 109.41(12) . . ? -C7 C6 C5 113.18(12) . . ? -C7 C6 H6A 108.9 . . ? -C5 C6 H6A 108.9 . . ? -C7 C6 H6B 108.9 . . ? -C5 C6 H6B 108.9 . . ? -H6A C6 H6B 107.8 . . ? -C6 C7 C8 114.02(13) . . ? -C6 C7 H7A 108.7 . . ? -C8 C7 H7A 108.7 . . ? -C6 C7 H7B 108.7 . . ? -C8 C7 H7B 108.7 . . ? -H7A C7 H7B 107.6 . . ? -C7 C8 C10 109.02(13) . . ? -C7 C8 C11 108.53(13) . . ? -C10 C8 C11 108.29(13) . . ? -C7 C8 C1 108.29(12) . . ? -C10 C8 C1 110.93(12) . . ? -C11 C8 C1 111.72(13) . . ? -O4 C9 C5 123.22(14) . . ? -O4 C9 C1 122.73(14) . . ? -C5 C9 C1 113.95(12) . . ? -C8 C10 H10A 109.5 . . ? -C8 C10 H10B 109.5 . . ? -H10A C10 H10B 109.5 . . ? -C8 C10 H10C 109.5 . . ? -H10A C10 H10C 109.5 . . ? -H10B C10 H10C 109.5 . . ? -C8 C11 H11A 109.5 . . ? -C8 C11 H11B 109.5 . . ? -H11A C11 H11B 109.5 . . ? -C8 C11 H11C 109.5 . . ? -H11A C11 H11C 109.5 . . ? -H11B C11 H11C 109.5 . . ? -O2 C12 O3 123.06(14) . . ? -O2 C12 C1 127.83(14) . . ? -O3 C12 C1 109.09(12) . . ? -O3 C13 H13A 109.5 . . ? -O3 C13 H13B 109.5 . . ? -H13A C13 H13B 109.5 . . ? -O3 C13 H13C 109.5 . . ? -H13A C13 H13C 109.5 . . ? -H13B C13 H13C 109.5 . . ? -C15 C14 C5 114.54(13) . . ? -C15 C14 H14A 108.6 . . ? -C5 C14 H14A 108.6 . . ? -C15 C14 H14B 108.6 . . ? -C5 C14 H14B 108.6 . . ? -H14A C14 H14B 107.6 . . ? -C16 C15 C14 123.67(16) . . ? -C16 C15 H15 118.2 . . ? -C14 C15 H15 118.2 . . ? -C15 C16 H16A 120.0 . . ? -C15 C16 H16B 120.0 . . ? -H16A C16 H16B 120.0 . . ? -Si1 C17 H17A 109.5 . . ? -Si1 C17 H17B 109.5 . . ? -H17A C17 H17B 109.5 . . ? -Si1 C17 H17C 109.5 . . ? -H17A C17 H17C 109.5 . . ? -H17B C17 H17C 109.5 . . ? -Si1 C18 H18A 109.5 . . ? -Si1 C18 H18B 109.5 . . ? -H18A C18 H18B 109.5 . . ? -Si1 C18 H18C 109.5 . . ? -H18A C18 H18C 109.5 . . ? -H18B C18 H18C 109.5 . . ? -C24 C19 C20 117.43(15) . . ? -C24 C19 Si1 121.89(12) . . ? -C20 C19 Si1 120.58(13) . . ? -C21 C20 C19 120.97(17) . . ? -C21 C20 H20 119.5 . . ? -C19 C20 H20 119.5 . . ? -C22 C21 C20 120.45(17) . . ? -C22 C21 H21 119.8 . . ? -C20 C21 H21 119.8 . . ? -C21 C22 C23 120.05(16) . . ? -C21 C22 H22 120.0 . . ? -C23 C22 H22 120.0 . . ? -C22 C23 C24 119.90(17) . . ? -C22 C23 H23 120.1 . . ? -C24 C23 H23 120.1 . . ? -C23 C24 C19 121.19(16) . . ? -C23 C24 H24 119.4 . . ? -C19 C24 H24 119.4 . . ? - -loop_ - _geom_torsion_atom_site_label_1 - _geom_torsion_atom_site_label_2 - _geom_torsion_atom_site_label_3 - _geom_torsion_atom_site_label_4 - _geom_torsion - _geom_torsion_site_symmetry_1 - _geom_torsion_site_symmetry_2 - _geom_torsion_site_symmetry_3 - _geom_torsion_site_symmetry_4 - _geom_torsion_publ_flag -C12 C1 C2 C3 111.90(13) . . . . ? -C9 C1 C2 C3 -4.40(17) . . . . ? -C8 C1 C2 C3 -120.08(13) . . . . ? -C12 C1 C2 Si1 -19.50(17) . . . . ? -C9 C1 C2 Si1 -135.81(11) . . . . ? -C8 C1 C2 Si1 108.51(13) . . . . ? -C18 Si1 C2 C3 -36.23(12) . . . . ? -C17 Si1 C2 C3 -163.94(10) . . . . ? -C19 Si1 C2 C3 80.56(11) . . . . ? -C18 Si1 C2 C1 96.40(13) . . . . ? -C17 Si1 C2 C1 -31.30(14) . . . . ? -C19 Si1 C2 C1 -146.81(12) . . . . ? -C1 C2 C3 C4 55.96(16) . . . . ? -Si1 C2 C3 C4 -165.42(10) . . . . ? -C2 C3 C4 O1 123.63(16) . . . . ? -C2 C3 C4 C5 -54.20(16) . . . . ? -O1 C4 C5 C9 -178.47(13) . . . . ? -C3 C4 C5 C9 -0.56(17) . . . . ? -O1 C4 C5 C14 57.45(19) . . . . ? -C3 C4 C5 C14 -124.65(14) . . . . ? -O1 C4 C5 C6 -62.36(18) . . . . ? -C3 C4 C5 C6 115.55(14) . . . . ? -C9 C5 C6 C7 50.65(17) . . . . ? -C4 C5 C6 C7 -67.00(16) . . . . ? -C14 C5 C6 C7 172.96(13) . . . . ? -C5 C6 C7 C8 -51.44(18) . . . . ? -C6 C7 C8 C10 176.50(13) . . . . ? -C6 C7 C8 C11 -65.74(16) . . . . ? -C6 C7 C8 C1 55.71(17) . . . . ? -C12 C1 C8 C7 -174.46(13) . . . . ? -C9 C1 C8 C7 -60.18(15) . . . . ? -C2 C1 C8 C7 58.76(16) . . . . ? -C12 C1 C8 C10 65.94(17) . . . . ? -C9 C1 C8 C10 -179.78(12) . . . . ? -C2 C1 C8 C10 -60.84(16) . . . . ? -C12 C1 C8 C11 -54.99(17) . . . . ? -C9 C1 C8 C11 59.28(15) . . . . ? -C2 C1 C8 C11 178.23(13) . . . . ? -C4 C5 C9 O4 -127.81(15) . . . . ? -C14 C5 C9 O4 -5.5(2) . . . . ? -C6 C5 C9 O4 114.62(16) . . . . ? -C4 C5 C9 C1 55.68(16) . . . . ? -C14 C5 C9 C1 177.96(12) . . . . ? -C6 C5 C9 C1 -61.89(15) . . . . ? -C12 C1 C9 O4 10.95(18) . . . . ? -C2 C1 C9 O4 130.92(14) . . . . ? -C8 C1 C9 O4 -109.00(16) . . . . ? -C12 C1 C9 C5 -172.52(12) . . . . ? -C2 C1 C9 C5 -52.55(16) . . . . ? -C8 C1 C9 C5 67.53(15) . . . . ? -C13 O3 C12 O2 4.0(2) . . . . ? -C13 O3 C12 C1 -174.83(13) . . . . ? -C9 C1 C12 O2 -107.17(18) . . . . ? -C2 C1 C12 O2 133.68(17) . . . . ? -C8 C1 C12 O2 6.7(2) . . . . ? -C9 C1 C12 O3 71.58(14) . . . . ? -C2 C1 C12 O3 -47.57(16) . . . . ? -C8 C1 C12 O3 -174.57(12) . . . . ? -C9 C5 C14 C15 -66.44(17) . . . . ? -C4 C5 C14 C15 55.45(17) . . . . ? -C6 C5 C14 C15 174.99(14) . . . . ? -C5 C14 C15 C16 -116.28(18) . . . . ? -C18 Si1 C19 C24 35.50(15) . . . . ? -C17 Si1 C19 C24 155.06(13) . . . . ? -C2 Si1 C19 C24 -84.88(14) . . . . ? -C18 Si1 C19 C20 -148.32(12) . . . . ? -C17 Si1 C19 C20 -28.76(14) . . . . ? -C2 Si1 C19 C20 91.30(13) . . . . ? -C24 C19 C20 C21 1.1(2) . . . . ? -Si1 C19 C20 C21 -175.24(12) . . . . ? -C19 C20 C21 C22 -0.3(3) . . . . ? -C20 C21 C22 C23 -0.6(3) . . . . ? -C21 C22 C23 C24 0.6(3) . . . . ? -C22 C23 C24 C19 0.3(3) . . . . ? -C20 C19 C24 C23 -1.1(2) . . . . ? -Si1 C19 C24 C23 175.17(13) . . . . ? - -_diffrn_measured_fraction_theta_max 1.000 -_diffrn_reflns_theta_full 27.48 -_diffrn_measured_fraction_theta_full 1.000 -_refine_diff_density_max .195 -_refine_diff_density_min -.167 -_refine_diff_density_rms .040 diff --git a/jsmol/data/kuds0105a.ccdc.cif b/jsmol/data/kuds0105a.ccdc.cif deleted file mode 100644 index 2839f59..0000000 --- a/jsmol/data/kuds0105a.ccdc.cif +++ /dev/null @@ -1,413 +0,0 @@ -################################################################### -# -# CIF created for deposition with Cambridge Crystallographic Data Centre -# -################################################################### -data_MDA014 -_audit_creation_method cif4csd -_audit_creation_date 2006-05-01 -_journal_coden_Cambridge 1078 -_journal_year 2006 -_journal_name_full 'Private Communication' -_chemical_name_common kuds0105a -_chemical_name_systematic Not_named -_chemical_formula_weight 247.29 -_chemical_compound_source ? -_chemical_formula_sum 'C8 H16 F3 N O2 S' -_chemical_formula_moiety 'C8 H16 F3 N O2 S' -_chemical_absolute_configuration ? -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 1.335 -_exptl_absorpt_coefficient_mu 0.284 -_exptl_absorpt_correction_T_max 0.989 -_exptl_absorpt_correction_T_min 0.895 -_exptl_absorpt_correction_type multi-scan -_exptl_crystal_F_000 1040 -_exptl_crystal_size_max 0.400 -_exptl_crystal_size_mid 0.040 -_exptl_crystal_size_min 0.040 -_cell_length_a 12.131(3) -_cell_length_b 14.025(3) -_cell_length_c 14.464(3) -_cell_angle_alpha 90.00 -_cell_angle_beta 90.00 -_cell_angle_gamma 90.00 -_cell_volume 2460.9(10) -_cell_formula_units_Z 8 -_symmetry_Int_Tables_number 19 -_symmetry_cell_setting Orthorhombic -_symmetry_space_group_name_H-M 'P 21 21 21' -_symmetry_space_group_name_Hall 'P 2ac 2ab' -_diffrn_ambient_temperature 100 -_diffrn_measurement_device '\k-geometry diffractometer' -_diffrn_radiation_type 'Mo K\a' -_diffrn_reflns_av_R_equivalents 0.0563 -_diffrn_reflns_av_sigmaI/netI 0.0487 -_diffrn_reflns_limit_h_max 15 -_diffrn_reflns_limit_h_min -16 -_diffrn_reflns_limit_k_max 18 -_diffrn_reflns_limit_k_min -18 -_diffrn_reflns_limit_l_max 19 -_diffrn_reflns_limit_l_min -18 -_diffrn_reflns_theta_full 28.34 -_diffrn_reflns_theta_max 28.34 -_diffrn_reflns_theta_min 2.19 -_diffrn_reflns_number 29776 -_diffrn_measured_fraction_theta_full 0.990 -_diffrn_measured_fraction_theta_max 0.990 -_refine_ls_R_factor_gt 0.0531 -_refine_ls_wR_factor_ref 0.1543 -_refine_ls_goodness_of_fit_ref 1.013 -_refine_ls_number_parameters 263 -_refine_ls_number_reflns 6004 -_refine_ls_abs_structure_Flack 0.04(10) -_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' -_reflns_number_gt 4855 -_reflns_number_total 6004 -_refine_special_details -; -Refinement of F^2^ against ALL reflections. The weighted R-factor wR and - goodness of fit S are based on F^2^, conventional R-factors R are based - on F, with F set to zero for negative F^2^. The threshold expression of - F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is - not relevant to the choice of reflections for refinement. R-factors based - on F^2^ are statistically about twice as large as those based on F, and R- - factors based on ALL data will be even larger. -REMARKS: the S-O bond is a dative one not double and the S is prochiral (S).The -config at the chiral C is S. -; - -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 x,y,z - 2 1/2-x,-y,1/2+z - 3 1/2+x,1/2-y,-z - 4 -x,1/2+y,1/2-z - - - - - - -loop_ -_atom_site_label -_atom_site_chemical_conn_number -_atom_site_type_symbol -_atom_site_occupancy -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -_atom_site_adp_type -_atom_site_attached_hydrogens -_atom_site_calc_attached_atom -_atom_site_calc_flag -_atom_site_constraints -_atom_site_description -_atom_site_disorder_assembly -_atom_site_disorder_group -_atom_site_refinement_flags -_atom_site_restraints -_atom_site_symmetry_multiplicity -S1 1 S 1 0.83010(6) 0.64526(5) 0.84930(5) 0.02194(17) Uani ? ? d ? ? . . . ? 1 -O2 2 O 1 0.8839(2) 0.65369(17) 0.75690(15) 0.0284(5) Uani ? ? d ? ? . . . ? 1 -C3 3 C 1 0.7163(3) 0.5603(2) 0.8326(2) 0.0272(7) Uani ? ? d ? ? . . . ? 1 -C4 4 C 1 0.7582(3) 0.4652(2) 0.7984(3) 0.0365(9) Uani ? ? d ? ? . . . ? 1 -H4A 5 H 1 0.7958 0.4739 0.7390 0.055 Uiso ? ? calc ? ? . . R ? 1 -H4B 6 H 1 0.6959 0.4214 0.7903 0.055 Uiso ? ? calc ? ? . . R ? 1 -H4C 7 H 1 0.8099 0.4385 0.8436 0.055 Uiso ? ? calc ? ? . . R ? 1 -C5 8 C 1 0.6436(3) 0.6074(3) 0.7598(3) 0.0362(8) Uani ? ? d ? ? . . . ? 1 -H5A 9 H 1 0.6838 0.6111 0.7011 0.054 Uiso ? ? calc ? ? . . R ? 1 -H5B 10 H 1 0.6238 0.6718 0.7801 0.054 Uiso ? ? calc ? ? . . R ? 1 -H5C 11 H 1 0.5764 0.5696 0.7513 0.054 Uiso ? ? calc ? ? . . R ? 1 -C6 12 C 1 0.6559(3) 0.5532(3) 0.9245(3) 0.0388(9) Uani ? ? d ? ? . . . ? 1 -H6A 13 H 1 0.6301 0.6166 0.9430 0.058 Uiso ? ? calc ? ? . . R ? 1 -H6B 14 H 1 0.7061 0.5282 0.9717 0.058 Uiso ? ? calc ? ? . . R ? 1 -H6C 15 H 1 0.5926 0.5103 0.9180 0.058 Uiso ? ? calc ? ? . . R ? 1 -N7 16 N 1 0.9061(2) 0.57954(18) 0.92066(19) 0.0234(5) Uani ? ? d ? ? . . . ? 1 -H7 17 H 1 0.8957 0.5176 0.9257 0.028 Uiso ? ? calc ? ? . . R ? 1 -C8 18 C 1 0.9896(3) 0.6279(2) 0.9742(2) 0.0296(8) Uani ? ? d ? ? . . . ? 1 -H8 19 H 1 1.0455 0.5796 0.9939 0.035 Uiso ? ? calc ? ? . . R ? 1 -O9 20 O 1 1.0449(2) 0.70116(16) 0.92667(18) 0.0301(5) Uani ? ? d ? ? . . . ? 1 -C10 21 C 1 1.1270(3) 0.6648(3) 0.8629(3) 0.0399(9) Uani ? ? d ? ? . . . ? 1 -H10A 22 H 1 1.0958 0.6113 0.8267 0.048 Uiso ? ? calc ? ? . . R ? 1 -H10B 23 H 1 1.1917 0.6409 0.8976 0.048 Uiso ? ? calc ? ? . . R ? 1 -C11 24 C 1 1.1610(4) 0.7436(3) 0.7997(4) 0.0497(11) Uani ? ? d ? ? . . . ? 1 -H11A 25 H 1 1.2163 0.7198 0.7559 0.074 Uiso ? ? calc ? ? . . R ? 1 -H11B 26 H 1 1.1926 0.7959 0.8360 0.074 Uiso ? ? calc ? ? . . R ? 1 -H11C 27 H 1 1.0966 0.7668 0.7656 0.074 Uiso ? ? calc ? ? . . R ? 1 -C12 28 C 1 0.9414(4) 0.6732(3) 1.0601(3) 0.0418(10) Uani ? ? d ? ? . . . ? 1 -F13 29 F 1 1.0214(3) 0.7104(2) 1.11330(18) 0.0620(8) Uani ? ? d ? ? . . . ? 1 -F14 30 F 1 0.8700(3) 0.74417(19) 1.04136(17) 0.0576(7) Uani ? ? d ? ? . . . ? 1 -F15 31 F 1 0.8879(2) 0.6095(2) 1.11052(16) 0.0563(7) Uani ? ? d ? ? . . . ? 1 -S1_1 32 S 1 0.12643(7) 0.38567(5) 0.91632(6) 0.02463(18) Uani ? ? d ? ? . . . ? 1 -O2_1 33 O 1 0.0077(2) 0.39796(18) 0.8929(2) 0.0378(6) Uani ? ? d ? ? . . . ? 1 -C3_1 34 C 1 0.1299(3) 0.2907(2) 1.0044(2) 0.0273(7) Uani ? ? d ? ? . . . ? 1 -C4_1 35 C 1 0.0695(3) 0.2029(2) 0.9692(3) 0.0325(8) Uani ? ? d ? ? . . . ? 1 -H4A_1 36 H 1 0.1085 0.1770 0.9155 0.049 Uiso ? ? calc ? ? . . R ? 1 -H4B_1 37 H 1 -0.0057 0.2206 0.9512 0.049 Uiso ? ? calc ? ? . . R ? 1 -H4C_1 38 H 1 0.0666 0.1547 1.0182 0.049 Uiso ? ? calc ? ? . . R ? 1 -C5_1 39 C 1 0.0708(4) 0.3341(3) 1.0875(3) 0.0456(10) Uani ? ? d ? ? . . . ? 1 -H5A_1 40 H 1 0.1109 0.3909 1.1083 0.068 Uiso ? ? calc ? ? . . R ? 1 -H5B_1 41 H 1 0.0680 0.2874 1.1378 0.068 Uiso ? ? calc ? ? . . R ? 1 -H5C_1 42 H 1 -0.0043 0.3520 1.0698 0.068 Uiso ? ? calc ? ? . . R ? 1 -C6_1 43 C 1 0.2509(3) 0.2705(3) 1.0266(3) 0.0429(10) Uani ? ? d ? ? . . . ? 1 -H6A_1 44 H 1 0.2864 0.3291 1.0484 0.064 Uiso ? ? calc ? ? . . R ? 1 -H6B_1 45 H 1 0.2885 0.2478 0.9708 0.064 Uiso ? ? calc ? ? . . R ? 1 -H6C_1 46 H 1 0.2555 0.2216 1.0749 0.064 Uiso ? ? calc ? ? . . R ? 1 -N7_1 47 N 1 0.1906(2) 0.32721(19) 0.83203(19) 0.0248(6) Uani ? ? d ? ? . . . ? 1 -H7_1 48 H 1 0.1924 0.2645 0.8315 0.030 Uiso ? ? calc ? ? . . R ? 1 -C8_1 49 C 1 0.2434(3) 0.3814(2) 0.7597(2) 0.0287(7) Uani ? ? d ? ? . . . ? 1 -H8_1 50 H 1 0.2580 0.3371 0.7069 0.034 Uiso ? ? calc ? ? . . R ? 1 -O9_1 51 O 1 0.1834(2) 0.4584(2) 0.7257(2) 0.0427(7) Uani ? ? d ? ? . . . ? 1 -C10_1 52 C 1 0.0922(4) 0.4208(4) 0.6662(3) 0.0744(18) Uani ? ? d ? ? . . . ? 1 -H10A_1 53 H 1 0.1214 0.3751 0.6201 0.089 Uiso ? ? calc ? ? . . R ? 1 -H10B_1 54 H 1 0.0360 0.3881 0.7044 0.089 Uiso ? ? calc ? ? . . R ? 1 -C11_1 55 C 1 0.0439(4) 0.5049(4) 0.6195(3) 0.095(2) Uiso ? ? d ? ? . . R ? 1 -H11A_1 56 H 1 -0.0178 0.4846 0.5805 0.142 Uiso ? ? calc ? ? . . R ? 1 -H11B_1 57 H 1 0.1002 0.5357 0.5812 0.142 Uiso ? ? calc ? ? . . R ? 1 -H11C_1 58 H 1 0.0173 0.5502 0.6661 0.142 Uiso ? ? calc ? ? . . R ? 1 -C12_1 59 C 1 0.3531(3) 0.4221(3) 0.7909(3) 0.0312(8) Uani ? ? d ? ? . . . ? 1 -F13_1 60 F 1 0.41917(18) 0.35420(18) 0.82209(17) 0.0449(6) Uani ? ? d ? ? . . . ? 1 -F14_1 61 F 1 0.40497(19) 0.46380(17) 0.71979(17) 0.0445(6) Uani ? ? d ? ? . . . ? 1 -F15_1 62 F 1 0.34413(19) 0.48708(17) 0.85758(18) 0.0464(6) Uani ? ? d ? ? . . . ? 1 - - -loop_ - _atom_site_aniso_label - _atom_site_aniso_U_11 - _atom_site_aniso_U_22 - _atom_site_aniso_U_33 - _atom_site_aniso_U_23 - _atom_site_aniso_U_13 - _atom_site_aniso_U_12 -S1 0.0235(4) 0.0187(3) 0.0237(4) 0.0034(3) -0.0005(3) 0.0008(3) -O2 0.0289(12) 0.0314(12) 0.0248(11) 0.0075(10) 0.0006(10) 0.0009(10) -C3 0.0239(15) 0.0228(15) 0.0351(19) 0.0017(13) -0.0020(14) -0.0025(13) -C4 0.040(2) 0.0223(16) 0.047(2) -0.0029(16) -0.0106(18) -0.0035(15) -C5 0.0300(19) 0.0313(18) 0.047(2) 0.0047(16) -0.0101(16) -0.0033(15) -C6 0.0343(19) 0.040(2) 0.042(2) 0.0080(17) 0.0072(17) -0.0055(16) -N7 0.0263(13) 0.0170(11) 0.0270(13) 0.0042(11) -0.0007(12) -0.0012(10) -C8 0.0345(19) 0.0271(17) 0.0270(17) 0.0053(14) -0.0097(14) -0.0047(14) -O9 0.0331(13) 0.0216(11) 0.0357(13) 0.0003(10) -0.0034(11) -0.0045(9) -C10 0.0278(17) 0.0346(19) 0.057(2) 0.0053(17) -0.0005(19) 0.0009(15) -C11 0.038(2) 0.053(2) 0.058(3) 0.015(2) 0.005(2) -0.005(2) -C12 0.057(3) 0.040(2) 0.0289(19) -0.0006(16) -0.0063(18) -0.0023(19) -F13 0.089(2) 0.0609(17) 0.0358(13) -0.0077(13) -0.0202(14) -0.0165(16) -F14 0.081(2) 0.0519(14) 0.0402(13) -0.0120(11) 0.0043(14) 0.0216(15) -F15 0.0730(18) 0.0683(17) 0.0275(11) 0.0092(12) 0.0053(12) -0.0135(15) -S1_1 0.0275(4) 0.0178(3) 0.0286(4) -0.0007(3) 0.0001(3) 0.0022(3) -O2_1 0.0290(13) 0.0291(13) 0.0552(17) 0.0032(12) -0.0042(12) 0.0091(10) -C3_1 0.0323(17) 0.0251(15) 0.0245(16) -0.0001(13) 0.0044(15) -0.0010(14) -C4_1 0.041(2) 0.0244(16) 0.0317(18) 0.0023(14) 0.0090(16) -0.0065(15) -C5_1 0.063(3) 0.043(2) 0.0312(19) -0.0075(17) 0.017(2) -0.003(2) -C6_1 0.041(2) 0.048(2) 0.039(2) 0.0161(19) -0.0123(18) 0.0029(19) -N7_1 0.0314(15) 0.0195(12) 0.0235(14) -0.0010(10) 0.0022(11) -0.0017(10) -C8_1 0.0339(18) 0.0279(16) 0.0242(16) 0.0041(14) -0.0022(14) -0.0053(14) -O9_1 0.0372(16) 0.0423(15) 0.0487(16) 0.0241(13) -0.0131(13) -0.0083(12) -C10_1 0.054(3) 0.110(5) 0.059(3) 0.033(3) -0.032(3) -0.017(3) -C12_1 0.0304(19) 0.0317(16) 0.0313(18) 0.0051(14) -0.0003(15) -0.0028(14) -F13_1 0.0295(11) 0.0481(13) 0.0571(15) 0.0170(12) -0.0028(10) 0.0065(10) -F14_1 0.0365(12) 0.0451(13) 0.0519(14) 0.0173(11) 0.0042(11) -0.0126(10) -F15_1 0.0368(12) 0.0482(13) 0.0542(14) -0.0175(11) -0.0031(11) -0.0102(10) - - - - -loop_ -_geom_bond_atom_site_label_1 -_geom_bond_atom_site_label_2 -_geom_bond_distance -_geom_bond_site_symmetry_1 -_geom_bond_site_symmetry_2 -_geom_bond_publ_flag - S1 O2 1.492(2) . . yes - S1 N7 1.663(3) . . yes - S1 C3 1.840(3) . . yes - S1_1 C3_1 1.844(3) . . yes - S1_1 O2_1 1.490(3) . . yes - S1_1 N7_1 1.663(3) . . yes - F13 C12 1.344(6) . . yes - F14 C12 1.347(5) . . yes - F15 C12 1.323(5) . . yes - F13_1 C12_1 1.324(5) . . yes - F14_1 C12_1 1.340(5) . . yes - F15_1 C12_1 1.331(5) . . yes - O9 C10 1.450(5) . . yes - O9 C8 1.407(4) . . yes - O9_1 C8_1 1.392(4) . . yes - O9_1 C10_1 1.498(5) . . yes - N7 C8 1.444(4) . . yes - N7 H7 0.8800 . . no - N7_1 C8_1 1.443(4) . . yes - N7_1 H7_1 0.8800 . . no - C3 C5 1.524(5) . . no - C3 C6 1.521(5) . . no - C3 C4 1.511(4) . . no - C8 C12 1.513(5) . . no - C10 C11 1.492(6) . . no - C4 H4B 0.9800 . . no - C4 H4C 0.9800 . . no - C4 H4A 0.9800 . . no - C5 H5C 0.9800 . . no - C5 H5A 0.9800 . . no - C5 H5B 0.9800 . . no - C6 H6C 0.9800 . . no - C6 H6A 0.9800 . . no - C6 H6B 0.9800 . . no - C8 H8 1.0000 . . no - C10 H10A 0.9900 . . no - C10 H10B 0.9900 . . no - C11 H11A 0.9800 . . no - C11 H11B 0.9800 . . no - C11 H11C 0.9800 . . no - C3_1 C4_1 1.521(4) . . no - C3_1 C5_1 1.526(5) . . no - C3_1 C6_1 1.529(5) . . no - C8_1 C12_1 1.517(5) . . no - C10_1 C11_1 1.4801 . . no - C4_1 H4A_1 0.9800 . . no - C4_1 H4B_1 0.9800 . . no - C4_1 H4C_1 0.9800 . . no - C5_1 H5A_1 0.9800 . . no - C5_1 H5B_1 0.9800 . . no - C5_1 H5C_1 0.9800 . . no - C6_1 H6A_1 0.9800 . . no - C6_1 H6B_1 0.9800 . . no - C6_1 H6C_1 0.9800 . . no - C8_1 H8_1 1.0000 . . no - C10_1 H10A_1 0.9900 . . no - C10_1 H10B_1 0.9900 . . no - C11_1 H11A_1 0.9800 . . no - C11_1 H11B_1 0.9800 . . no - C11_1 H11C_1 0.9800 . . no - - - - -loop_ -_geom_angle_atom_site_label_1 -_geom_angle_atom_site_label_2 -_geom_angle_atom_site_label_3 -_geom_angle -_geom_angle_site_symmetry_1 -_geom_angle_site_symmetry_2 -_geom_angle_site_symmetry_3 -_geom_angle_publ_flag - O2 S1 N7 110.94(14) . . . yes - O2 S1 C3 105.19(14) . . . yes - N7 S1 C3 97.96(13) . . . yes - O2_1 S1_1 C3_1 105.24(16) . . . yes - N7_1 S1_1 C3_1 98.03(14) . . . yes - O2_1 S1_1 N7_1 110.06(15) . . . yes - C8 O9 C10 112.4(3) . . . yes - C8_1 O9_1 C10_1 108.4(3) . . . yes - S1 N7 C8 117.5(2) . . . yes - S1 N7 H7 121.00 . . . no - C8 N7 H7 121.00 . . . no - S1_1 N7_1 C8_1 118.7(2) . . . yes - C8_1 N7_1 H7_1 121.00 . . . no - S1_1 N7_1 H7_1 121.00 . . . no - C4 C3 C5 110.6(3) . . . no - S1 C3 C4 111.3(2) . . . yes - S1 C3 C5 104.1(2) . . . yes - C4 C3 C6 113.0(3) . . . no - S1 C3 C6 106.8(2) . . . yes - C5 C3 C6 110.7(3) . . . no - O9 C8 N7 114.6(2) . . . yes - O9 C8 C12 106.2(3) . . . yes - N7 C8 C12 111.5(3) . . . yes - O9 C10 C11 108.6(3) . . . yes - F13 C12 F15 107.5(3) . . . yes - F13 C12 C8 110.7(4) . . . yes - F14 C12 C8 113.2(3) . . . yes - F15 C12 C8 111.0(3) . . . yes - F14 C12 F15 107.1(4) . . . yes - F13 C12 F14 107.0(3) . . . yes - H4B C4 H4C 109.00 . . . no - C3 C4 H4A 109.00 . . . no - H4A C4 H4B 109.00 . . . no - C3 C4 H4B 109.00 . . . no - C3 C4 H4C 110.00 . . . no - H4A C4 H4C 110.00 . . . no - H5A C5 H5B 109.00 . . . no - C3 C5 H5A 109.00 . . . no - C3 C5 H5B 110.00 . . . no - C3 C5 H5C 109.00 . . . no - H5A C5 H5C 109.00 . . . no - H5B C5 H5C 109.00 . . . no - C3 C6 H6A 109.00 . . . no - C3 C6 H6B 109.00 . . . no - C3 C6 H6C 109.00 . . . no - H6A C6 H6B 109.00 . . . no - H6A C6 H6C 109.00 . . . no - H6B C6 H6C 110.00 . . . no - N7 C8 H8 108.00 . . . no - O9 C8 H8 108.00 . . . no - C12 C8 H8 108.00 . . . no - C11 C10 H10B 110.00 . . . no - O9 C10 H10A 110.00 . . . no - C11 C10 H10A 110.00 . . . no - O9 C10 H10B 110.00 . . . no - H10A C10 H10B 108.00 . . . no - H11A C11 H11C 109.00 . . . no - C10 C11 H11B 110.00 . . . no - C10 C11 H11C 110.00 . . . no - C10 C11 H11A 109.00 . . . no - H11B C11 H11C 109.00 . . . no - H11A C11 H11B 109.00 . . . no - S1_1 C3_1 C4_1 110.0(2) . . . yes - C4_1 C3_1 C5_1 111.1(3) . . . no - C4_1 C3_1 C6_1 112.5(3) . . . no - C5_1 C3_1 C6_1 111.1(3) . . . no - S1_1 C3_1 C5_1 104.2(2) . . . yes - S1_1 C3_1 C6_1 107.5(2) . . . yes - N7_1 C8_1 C12_1 111.8(3) . . . yes - O9_1 C8_1 N7_1 115.6(3) . . . yes - O9_1 C8_1 C12_1 105.8(3) . . . yes - O9_1 C10_1 C11_1 105.91 . . . yes - F13_1 C12_1 F15_1 107.2(3) . . . yes - F13_1 C12_1 C8_1 111.2(3) . . . yes - F14_1 C12_1 C8_1 110.4(3) . . . yes - F15_1 C12_1 C8_1 113.7(3) . . . yes - F14_1 C12_1 F15_1 107.2(3) . . . yes - F13_1 C12_1 F14_1 106.9(3) . . . yes - C3_1 C4_1 H4A_1 109.00 . . . no - C3_1 C4_1 H4B_1 109.00 . . . no - C3_1 C4_1 H4C_1 109.00 . . . no - H4A_1 C4_1 H4B_1 109.00 . . . no - H4A_1 C4_1 H4C_1 110.00 . . . no - H4B_1 C4_1 H4C_1 109.00 . . . no - C3_1 C5_1 H5A_1 109.00 . . . no - C3_1 C5_1 H5B_1 110.00 . . . no - C3_1 C5_1 H5C_1 109.00 . . . no - H5A_1 C5_1 H5B_1 109.00 . . . no - H5A_1 C5_1 H5C_1 109.00 . . . no - H5B_1 C5_1 H5C_1 109.00 . . . no - C3_1 C6_1 H6A_1 110.00 . . . no - C3_1 C6_1 H6B_1 110.00 . . . no - C3_1 C6_1 H6C_1 110.00 . . . no - H6A_1 C6_1 H6B_1 109.00 . . . no - H6A_1 C6_1 H6C_1 109.00 . . . no - H6B_1 C6_1 H6C_1 109.00 . . . no - O9_1 C8_1 H8_1 108.00 . . . no - N7_1 C8_1 H8_1 108.00 . . . no - C12_1 C8_1 H8_1 108.00 . . . no - O9_1 C10_1 H10A_1 111.00 . . . no - O9_1 C10_1 H10B_1 111.00 . . . no - C11_1 C10_1 H10A_1 110.00 . . . no - C11_1 C10_1 H10B_1 111.00 . . . no - H10A_1 C10_1 H10B_1 109.00 . . . no - C10_1 C11_1 H11A_1 109.00 . . . no - C10_1 C11_1 H11B_1 109.00 . . . no - C10_1 C11_1 H11C_1 109.00 . . . no - H11A_1 C11_1 H11B_1 110.00 . . . no - H11A_1 C11_1 H11C_1 109.00 . . . no - H11B_1 C11_1 H11C_1 109.00 . . . no - - - - -#END \ No newline at end of file diff --git a/jsmol/data/lobe1.jvxl b/jsmol/data/lobe1.jvxl deleted file mode 100644 index a0776f4..0000000 --- a/jsmol/data/lobe1.jvxl +++ /dev/null @@ -1,12 +0,0 @@ -JVXL Title Card Required mo=5 - Alpha MO coefficients --1 -6.512752 -6.512752 -6.512752 - 40 0.333333 0.000000 0.000000 - 40 0.000000 0.333333 0.000000 - 40 0.000000 0.000000 0.333333 - 6 6.000000 0.000000 0.000000 0.000000 --1 35 90 35 90 Jmol voxel format version 0.9f -# --0.04 518 600 -1 0.0 0.0 0.0 0.0 approximate compressionRatio=572:1 - 18339 3 36 4 36 4 36 4 1396 4 35 6 33 8 32 8 32 8 32 8 33 6 35 4 1276 4 34 8 32 8 31 10 30 10 30 10 30 10 31 9 31 8 34 5 1195 4 34 8 31 10 30 10 29 12 28 12 28 12 28 12 29 10 30 10 31 8 34 4 1155 6 33 8 31 10 29 12 28 12 28 12 28 12 28 12 28 12 29 10 31 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file mode 100644 index b8c212f..0000000 --- a/jsmol/data/maleic.cif +++ /dev/null @@ -1,1567 +0,0 @@ -data_maleic.1 Pc -#2 x,-y,1/2+z -# Energy -93.59 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P c' -_symmetry_Int_Tables_number 7 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -_cell_length_a 3.8051 -_cell_length_b 7.4961 -_cell_length_c 8.3524 -_cell_angle_alpha 90 -_cell_angle_beta 98.849 -_cell_angle_gamma 90 -_cell_volume 235.403 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.72348 0.01752 0.5891 -O2 O 0.78581 0.61227 0.618 -O3 O 1.08065 -0.12515 0.78932 -H1 H 0.98118 -0.21557 0.73256 -O4 O 0.58734 0.35203 0.5069 -H4 H 0.61825 0.23441 0.52667 -C1 C 0.94439 0.02484 0.71348 -C2 C 1.09405 0.18615 0.79876 -H2 H 1.26593 0.16157 0.89783 -C3 C 1.02557 0.35857 0.75781 -H3 H 1.15403 0.44922 0.83078 -C4 C 0.78783 0.4493 0.62072 -O1 O 0.72348 0.98248 0.0891 -O2 O 0.78581 0.38773 0.118 -O3 O 1.08065 1.12515 0.28932 -H1 H 0.98118 1.21557 0.23256 -O4 O 0.58734 0.64797 0.0069 -H4 H 0.61825 0.76559 0.02667 -C1 C 0.94439 0.97516 0.21348 -C2 C 1.09405 0.81385 0.29876 -H2 H 1.26593 0.83843 0.39783 -C3 C 1.02557 0.64143 0.25781 -H3 H 1.15403 0.55078 0.33078 -C4 C 0.78783 0.5507 0.12072 - -data_maleic.2 P21/c -# Energy -93.44 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/c' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,1/2-z -3 -x,-y,-z -4 x,1/2-y,1/2+z -_cell_length_a 7.4280 -_cell_length_b 10.5368 -_cell_length_c 9.4024 -_cell_angle_alpha 90 -_cell_angle_beta 139.1277 -_cell_angle_gamma 90 -_cell_volume 481.555 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -C1 C 0.967008 0.37001 0.250525 -C2 C 0.802779 0.44861 0.250225 -C3 C 0.63001 0.409713 0.250927 -C4 C 0.540578 0.281339 0.251218 -H1 H 1.21219 0.390272 0.253499 -H2 H 0.825897 0.541099 0.249866 -H3 H 0.537701 0.477401 0.2511 -H4 H 0.756968 0.194026 0.24937 -C5 C 0.974191 0.253179 0.248509 -C6 C 0.376747 0.278141 0.25184 -O1 O 1.12 0.442685 0.253318 -O2 O 0.639772 0.175408 0.250661 -C7 C 0.0329916 0.87001 0.249475 -C8 C 0.197221 0.94861 0.249775 -C9 C 0.36999 0.909713 0.249074 -C10 C 0.459422 0.781339 0.248782 -H5 H -0.212185 0.890272 0.246501 -H6 H 0.174103 1.0411 0.250134 -H7 H 0.462299 0.977401 0.2489 -H8 H 0.243032 0.694026 0.25063 -C11 C 0.0258092 0.753179 0.251491 -C12 C 0.623253 0.778141 0.24816 -O3 O -0.119998 0.942685 0.246682 -O4 O 0.360228 0.675408 0.249339 -C13 C 0.0329916 0.62999 0.749475 -C14 C 0.197221 0.55139 0.749775 -C15 C 0.36999 0.590287 0.749073 -C16 C 0.459422 0.718661 0.748782 -H9 H -0.212185 0.609728 0.746501 -H10 H 0.174103 0.458901 0.750134 -H11 H 0.462299 0.522599 0.7489 -H12 H 0.243032 0.805974 0.75063 -C17 C 0.0258092 0.746821 0.751491 -C18 C 0.623253 0.721859 0.74816 -O5 O -0.119998 0.557315 0.746682 -O6 O 0.360228 0.824592 0.749339 -C19 C 0.967008 0.12999 0.750525 -C20 C 0.802779 0.0513901 0.750225 -C21 C 0.63001 0.0902872 0.750927 -C22 C 0.540578 0.218661 0.751218 -H13 H 1.21219 0.109728 0.753499 -H14 H 0.825897 -0.0410992 0.749866 -H15 H 0.537701 0.0225986 0.7511 -H16 H 0.756968 0.305974 0.74937 -C23 C 0.974191 0.246821 0.748509 -C24 C 0.376747 0.221859 0.75184 -O7 O 1.12 0.0573151 0.753318 -O8 O 0.639772 0.324592 0.750661 - -data_maleic.3 P21/c -# Energy -93.43 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/c' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,1/2-z -3 -x,-y,-z -4 x,1/2-y,1/2+z -_cell_length_a 7.9830 -_cell_length_b 7.4677 -_cell_length_c 10.4736 -_cell_angle_alpha 90 -_cell_angle_beta 129.994 -_cell_angle_gamma 90 -_cell_volume 478.345 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.25309 0.72346 0.13536 -O2 O 0.25444 0.12629 0.16406 -O3 O 0.245 0.86572 0.32134 -H1 H 0.24881 0.95674 0.27009 -O4 O 0.26043 0.38805 0.06244 -H4 H 0.25791 0.50604 0.07932 -C1 C 0.2471 0.71551 0.24996 -C2 C 0.24134 0.55319 0.32693 -H2 H 0.23465 0.57739 0.41649 -C3 C 0.24462 0.3803 0.29027 -H3 H 0.24014 0.28895 0.35655 -C4 C 0.25367 0.28987 0.1661 -O1 O 0.74691 0.22346 0.36464 -O2 O 0.74556 -0.37371 0.33594 -O3 O 0.755 0.36572 0.17866 -H1 H 0.75119 0.45674 0.22991 -O4 O 0.73957 -0.11195 0.43756 -H4 H 0.74209 0.00604 0.42068 -C1 C 0.7529 0.21551 0.25004 -C2 C 0.75866 0.05319 0.17307 -H2 H 0.76535 0.07739 0.08351 -C3 C 0.75538 -0.1197 0.20973 -H3 H 0.75986 -0.21105 0.14345 -C4 C 0.74633 -0.21013 0.3339 -O1 O 0.74691 0.27654 0.86464 -O2 O 0.74556 0.87371 0.83594 -O3 O 0.755 0.13428 0.67866 -H1 H 0.75119 0.04326 0.72991 -O4 O 0.73957 0.61195 0.93756 -H4 H 0.74209 0.49396 0.92068 -C1 C 0.7529 0.28449 0.75004 -C2 C 0.75866 0.44681 0.67307 -H2 H 0.76535 0.42261 0.58351 -C3 C 0.75538 0.6197 0.70973 -H3 H 0.75986 0.71105 0.64345 -C4 C 0.74633 0.71013 0.8339 -O1 O 0.25309 0.77654 0.63536 -O2 O 0.25444 1.37371 0.66406 -O3 O 0.245 0.63428 0.82134 -H1 H 0.24881 0.54326 0.77009 -O4 O 0.26043 1.11195 0.56244 -H4 H 0.25791 0.99396 0.57932 -C1 C 0.2471 0.78449 0.74996 -C2 C 0.24134 0.94681 0.82693 -H2 H 0.23465 0.92261 0.91649 -C3 C 0.24462 1.1197 0.79027 -H3 H 0.24014 1.21105 0.85655 -C4 C 0.25367 1.21013 0.6661 - -data_maleic.4 P-1 -# Energy -93.35 kJ/mol -_symmetry_cell_setting triclinic -_symmetry_space_group_name_H-M 'P -1' -_symmetry_Int_Tables_number 2 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,-z -_cell_length_a 7.4482 -_cell_length_b 8.2635 -_cell_length_c 8.3479 -_cell_angle_alpha 78.290 -_cell_angle_beta 76.116 -_cell_angle_gamma 76.378 -_cell_volume 478.881 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.30383 0.6237 0.63206 -O2 O -0.29628 0.59871 0.66108 -O3 O 0.44596 0.43072 0.81906 -H1 H 0.5371 0.48501 0.76748 -O4 O -0.03363 0.7045 0.55879 -H4 H 0.08518 0.68484 0.57575 -C1 C 0.29571 0.50413 0.74732 -C2 C 0.13316 0.42265 0.82479 -H2 H 0.15786 0.32708 0.91488 -C3 C -0.04067 0.46289 0.78798 -H3 H -0.13215 0.39301 0.85466 -C4 C -0.13195 0.59536 0.66309 -O1 O 0.69617 0.3763 0.36794 -O2 O 1.29628 0.40129 0.33892 -O3 O 0.55404 0.56928 0.18094 -H1 H 0.4629 0.51499 0.23252 -O4 O 1.03363 0.2955 0.44121 -H4 H 0.91482 0.31516 0.42425 -C1 C 0.70429 0.49587 0.25268 -C2 C 0.86684 0.57735 0.17521 -H2 H 0.84214 0.67292 0.08512 -C3 C 1.04067 0.53711 0.21202 -H3 H 1.13215 0.60699 0.14534 -C4 C 1.13195 0.40464 0.33691 -O1# O 0.35276 0.11361 0.12435 -O2# O 0.94858 0.09317 0.15557 -O3# O 0.20787 -0.07269 0.31829 -H1# H 0.11722 -0.02098 0.26446 -O4# O 0.68801 0.1934 0.04874 -H4# H 0.5703 0.17374 0.0662 -C1# C 0.3593 -0.00131 0.24413 -C2# C 0.52104 -0.07879 0.32502 -H2# H 0.49627 -0.17091 0.41867 -C3# C 0.69395 -0.03904 0.28705 -H3# H 0.7847 -0.10574 0.35657 -C4# C 0.78522 0.08896 0.15737 -O1# O 0.64724 0.88639 0.87565 -O2# O 0.05142 0.90683 0.84443 -O3# O 0.79213 1.07269 0.68171 -H1# H 0.88278 1.02098 0.73554 -O4# O 0.31199 0.8066 0.95126 -H4# H 0.4297 0.82626 0.9338 -C1# C 0.6407 1.00131 0.75587 -C2# C 0.47896 1.07879 0.67498 -H2# H 0.50373 1.17091 0.58133 -C3# C 0.30605 1.03904 0.71295 -H3# H 0.2153 1.10574 0.64343 -C4# C 0.21478 0.91104 0.84263 - -data_maleic.5 P21/c -# Energy -93.29 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/c' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,1/2-z -3 -x,-y,-z -4 x,1/2-y,1/2+z -_cell_length_a 7.4513 -_cell_length_b 10.4395 -_cell_length_c 6.9244 -_cell_angle_alpha 90 -_cell_angle_beta 117.507 -_cell_angle_gamma 90 -_cell_volume 477.744 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.48525 0.50892 0.7215 -O2 O -0.11595 0.53714 0.13026 -O3 O 0.62289 0.69935 0.87014 -H1 H 0.71503 0.646 0.95951 -O4 O 0.14894 0.43215 0.38743 -H4 H 0.2676 0.45034 0.50443 -C1 C 0.47451 0.62682 0.71749 -C2 C 0.31044 0.70698 0.55778 -H2 H 0.3334 0.80018 0.5838 -C3 C 0.13726 0.66861 0.38538 -H3 H 0.0444 0.73737 0.29624 -C4 C 0.04845 0.53953 0.29262 -O1 O 0.51475 0.00892 0.7785 -O2 O 1.11595 0.03714 1.36974 -O3 O 0.37711 0.19935 0.62986 -H1 H 0.28497 0.146 0.54049 -O4 O 0.85106 -0.06785 1.11257 -H4 H 0.7324 -0.04966 0.99557 -C1 C 0.52549 0.12682 0.78251 -C2 C 0.68956 0.20698 0.94222 -H2 H 0.6666 0.30018 0.9162 -C3 C 0.86274 0.16861 1.11462 -H3 H 0.9556 0.23737 1.20376 -C4 C 0.95155 0.03953 1.20738 -O1 O 0.51475 0.49108 0.2785 -O2 O 1.11595 0.46286 0.86974 -O3 O 0.37711 0.30065 0.12986 -H1 H 0.28497 0.354 0.04049 -O4 O 0.85106 0.56785 0.61257 -H4 H 0.7324 0.54966 0.49557 -C1 C 0.52549 0.37318 0.28251 -C2 C 0.68956 0.29302 0.44222 -H2 H 0.6666 0.19982 0.4162 -C3 C 0.86274 0.33139 0.61462 -H3 H 0.9556 0.26263 0.70376 -C4 C 0.95155 0.46047 0.70738 -O1 O 0.48525 0.99108 0.2215 -O2 O -0.11595 0.96286 -0.36974 -O3 O 0.62289 0.80065 0.37014 -H1 H 0.71503 0.854 0.45951 -O4 O 0.14894 1.06785 -0.11257 -H4 H 0.2676 1.04966 0.00443 -C1 C 0.47451 0.87318 0.21749 -C2 C 0.31044 0.79302 0.05778 -H2 H 0.3334 0.69982 0.0838 -C3 C 0.13726 0.83139 -0.11462 -H3 H 0.0444 0.76263 -0.20376 -C4 C 0.04845 0.96047 -0.20738 - -data_maleic.6 Pna21 -# Energy -93.26 kJ/mol -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M 'P n a 21' -_symmetry_Int_Tables_number 33 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,1/2+z -3 1/2-x,1/2+y,1/2+z -4 1/2+x,1/2-y,z -_cell_length_a 10.4434 -_cell_length_b 7.4609 -_cell_length_c 12.2347 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 953.293 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.36925 0.77098 0.38592 -O2 O 0.39719 1.36872 0.38766 -O3 O 0.55957 0.62878 0.37702 -H1 H 0.5064 0.53761 0.3799 -O4 O 0.29256 1.10662 0.39234 -H4 H 0.31071 0.98856 0.39032 -C1 C 0.48697 0.77905 0.38021 -C2 C 0.56682 0.9416 0.37592 -H2 H 0.6598 0.91747 0.37034 -C3 C 0.52846 1.11461 0.37897 -H3 H 0.59702 1.2061 0.37538 -C4 C 0.39965 1.205 0.38675 -O1 O 0.63075 0.22902 0.88592 -O2 O 0.60281 -0.36872 0.88766 -O3 O 0.44043 0.37122 0.87702 -H1 H 0.4936 0.46239 0.8799 -O4 O 0.70744 -0.10662 0.89234 -H4 H 0.68929 0.01144 0.89032 -C1 C 0.51303 0.22095 0.88021 -C2 C 0.43318 0.0584 0.87592 -H2 H 0.3402 0.08253 0.87034 -C3 C 0.47154 -0.11461 0.87897 -H3 H 0.40298 -0.2061 0.87538 -C4 C 0.60035 -0.205 0.88675 -O1 O 0.13075 0.27098 0.88592 -O2 O 0.10281 0.86872 0.88766 -O3 O -0.05957 0.12878 0.87702 -H1 H -0.0064 0.03761 0.8799 -O4 O 0.20744 0.60662 0.89234 -H4 H 0.18929 0.48856 0.89032 -C1 C 0.01303 0.27905 0.88021 -C2 C -0.06682 0.4416 0.87592 -H2 H -0.1598 0.41747 0.87034 -C3 C -0.02846 0.61461 0.87897 -H3 H -0.09702 0.7061 0.87538 -C4 C 0.10035 0.705 0.88675 -O1 O 0.86925 0.72902 0.38592 -O2 O 0.89719 0.13128 0.38766 -O3 O 1.05957 0.87122 0.37702 -H1 H 1.0064 0.96239 0.3799 -O4 O 0.79256 0.39338 0.39234 -H4 H 0.81071 0.51144 0.39032 -C1 C 0.98697 0.72095 0.38021 -C2 C 1.06682 0.5584 0.37592 -H2 H 1.1598 0.58253 0.37034 -C3 C 1.02846 0.38539 0.37897 -H3 H 1.09702 0.2939 0.37538 -C4 C 0.89965 0.295 0.38675 -O1# O 0.13973 0.77059 0.13838 -O2# O 0.16645 1.36838 0.13323 -O3# O 0.33041 0.62892 0.13228 -H1# H 0.2773 0.5376 0.13385 -O4# O 0.06216 1.10599 0.13747 -H4# H 0.08064 0.98799 0.13826 -C1# C 0.25755 0.77899 0.13463 -C2# C 0.33727 0.94176 0.13218 -H2# H 0.4305 0.9179 0.13033 -C3# C 0.29848 1.11466 0.13187 -H3# H 0.367 1.20634 0.12978 -C4# C 0.16925 1.20468 0.13426 -O1# O 0.86027 0.22941 0.63838 -O2# O 0.83355 -0.36838 0.63323 -O3# O 0.66959 0.37108 0.63228 -H1# H 0.7227 0.4624 0.63385 -O4# O 0.93784 -0.10599 0.63747 -H4# H 0.91936 0.01201 0.63826 -C1# C 0.74245 0.22101 0.63463 -C2# C 0.66273 0.05824 0.63218 -H2# H 0.5695 0.0821 0.63033 -C3# C 0.70152 -0.11466 0.63187 -H3# H 0.633 -0.20634 0.62978 -C4# C 0.83075 -0.20468 0.63426 -O1# O 0.36027 0.27059 0.63838 -O2# O 0.33355 0.86838 0.63323 -O3# O 0.16959 0.12892 0.63228 -H1# H 0.2227 0.0376 0.63385 -O4# O 0.43784 0.60599 0.63747 -H4# H 0.41936 0.48799 0.63826 -C1# C 0.24245 0.27899 0.63463 -C2# C 0.16273 0.44176 0.63218 -H2# H 0.0695 0.4179 0.63033 -C3# C 0.20152 0.61466 0.63187 -H3# H 0.133 0.70634 0.62978 -C4# C 0.33075 0.70468 0.63426 -O1# O 0.63973 0.72941 0.13838 -O2# O 0.66645 0.13162 0.13323 -O3# O 0.83041 0.87108 0.13228 -H1# H 0.7773 0.9624 0.13385 -O4# O 0.56216 0.39401 0.13747 -H4# H 0.58064 0.51201 0.13826 -C1# C 0.75755 0.72101 0.13463 -C2# C 0.83727 0.55824 0.13218 -H2# H 0.9305 0.5821 0.13033 -C3# C 0.79848 0.38534 0.13187 -H3# H 0.867 0.29366 0.12978 -C4# C 0.66925 0.29532 0.13426 - -data_maleic.7 Pca21 -# Energy -92.93 kJ/mol -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M 'P c a 21' -_symmetry_Int_Tables_number 29 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,1/2+z -3 1/2-x,y,1/2+z -4 1/2+x,-y,z -_cell_length_a 10.4655 -_cell_length_b 7.4631 -_cell_length_c 12.3339 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 963.34 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.36025 0.47319 0.12233 -O2 O 0.33209 -0.12433 0.12025 -O3 O 0.17023 0.61556 0.12764 -H1 H 0.22338 0.70664 0.12572 -O4 O 0.43675 0.13758 0.11745 -H4 H 0.41865 0.25563 0.11909 -C1 C 0.24265 0.46525 0.12586 -C2 C 0.1628 0.30283 0.12868 -H2 H 0.06991 0.32706 0.13252 -C3 C 0.20106 0.12984 0.12641 -H3 H 0.13252 0.03844 0.12875 -C4 C 0.32971 0.03935 0.12106 -O1# O 0.62919 0.02473 0.37482 -O2# O 0.60226 0.62235 0.37828 -O3# O 0.43879 -0.1169 0.37314 -H1# H 0.4918 -0.20818 0.37386 -O4# O 0.70645 0.36004 0.37861 -H4# H 0.68808 0.24206 0.37717 -C1# C 0.51154 0.03314 0.37367 -C2# C 0.43194 0.19586 0.37268 -H2# H 0.33892 0.172 0.37068 -C3# C 0.47059 0.3687 0.37442 -H3# H 0.40218 0.46036 0.37359 -C4# C 0.59953 0.45869 0.37729 - -data_maleic.8 P21/c -# Energy -92.79 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/c' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,1/2-z -3 -x,-y,-z -4 x,1/2-y,1/2+z -_cell_length_a 6.2228 -_cell_length_b 10.3558 -_cell_length_c 8.8607 -_cell_angle_alpha 90 -_cell_angle_beta 123.515 -_cell_angle_gamma 90 -_cell_volume 476.068 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.02366 0.47828 -0.22516 -O2 O 0.61613 0.44727 0.36894 -O3 O -0.15016 0.28794 -0.36298 -H1 H -0.23409 0.34195 -0.45413 -O4 O 0.36933 0.55388 0.10724 -H4 H 0.24945 0.53611 -0.00988 -C1 C 0.01321 0.35994 -0.21526 -C2 C 0.165 0.27869 -0.05293 -H2 H 0.12778 0.18519 -0.07569 -C3 C 0.34334 0.31643 0.11837 -H3 H 0.42509 0.24696 0.21011 -C4 C 0.45216 0.44561 0.20639 - -data_maleic.9 P21/m -# Energy -92.72 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/m' -_symmetry_Int_Tables_number 11 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,-z -3 -x,-y,-z -4 x,1/2-y,z -_cell_length_a 7.4717 -_cell_length_b 6.1438 -_cell_length_c 10.4419 -_cell_angle_alpha 90 -_cell_angle_beta 90.558 -_cell_angle_gamma 90 -_cell_volume 479.309 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.12655 0.24659 0.00782 -O2 O 0.72368 0.25167 0.03693 -O3 O -0.01372 0.24884 0.19813 -H1 H -0.10523 0.24852 0.14465 -O4 O 0.46099 0.24965 -0.06845 -H4 H 0.34327 0.24824 -0.05045 -C1 C 0.13568 0.24787 0.12577 -C2 C 0.29873 0.24848 0.20616 -H2 H 0.2755 0.24811 0.29933 -C3 C 0.47113 0.24979 0.16804 -H3 H 0.56314 0.25035 0.23694 -C4 C 0.56021 0.25046 0.03908 -O1 O 0.12655 0.25341 0.00782 -O2 O 0.72368 0.24833 0.03693 -O3 O -0.01372 0.25116 0.19813 -H1 H -0.10523 0.25148 0.14465 -O4 O 0.46099 0.25035 -0.06845 -H4 H 0.34327 0.25176 -0.05045 -C1 C 0.13568 0.25213 0.12577 -C2 C 0.29873 0.25152 0.20616 -H2 H 0.2755 0.25189 0.29933 -C3 C 0.47113 0.25021 0.16804 -H3 H 0.56314 0.24965 0.23694 -C4 C 0.56021 0.24954 0.03908 -O5 O -0.08667 0.74687 0.49208 -O6 O 0.50983 0.74998 0.46418 -O7 O -0.23134 0.74946 0.30147 -H5 H -0.32161 0.74946 0.35478 -O8 O 0.24957 0.74888 0.56903 -H8 H 0.13142 0.74784 0.55079 -C5 C -0.08026 0.74804 0.37415 -C6 C 0.08092 0.74807 0.29409 -H6 H 0.05552 0.74772 0.20086 -C7 C 0.25422 0.74884 0.33255 -H7 H 0.34463 0.74905 0.26384 -C8 C 0.3463 0.7493 0.4617 -O5 O -0.08667 0.75313 0.49208 -O7 O -0.23134 0.75054 0.30147 -H5 H -0.32161 0.75054 0.35478 -O8 O 0.24957 0.75112 0.56903 -H8 H 0.13142 0.75216 0.55079 -C5 C -0.08026 0.75196 0.37415 -C6 C 0.08092 0.75193 0.29409 -H6 H 0.05552 0.75228 0.20086 -C7 C 0.25422 0.75116 0.33255 -H7 H 0.34463 0.75095 0.26384 -C8 C 0.3463 0.7507 0.4617 - -data_maleic.10 Pca21 -# Energy -92.51 kJ/mol -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M 'P c a 21' -_symmetry_Int_Tables_number 29 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,1/2+z -3 1/2-x,y,1/2+z -4 1/2+x,-y,z -_cell_length_a 10.4219 -_cell_length_b 7.5102 -_cell_length_c 12.2725 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 960.575 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.37045 0.97356 0.37309 -O2 O 0.34053 0.37999 0.37859 -O3 O 0.18016 1.11626 0.37969 -H1 H 0.23385 1.20643 0.37793 -O4 O 0.44641 0.63958 0.37393 -H4 H 0.42852 0.75699 0.37314 -C1 C 0.25236 0.96643 0.3772 -C2 C 0.17163 0.80554 0.37997 -H2 H 0.07836 0.83022 0.38207 -C3 C 0.20958 0.6334 0.38022 -H3 H 0.14046 0.54302 0.38257 -C4 C 0.33859 0.54265 0.37749 -O1# O 0.59944 0.4715 0.1281 -O2# O 0.56802 -0.12197 0.12467 -O3# O 0.40933 0.61501 0.12551 -H1# H 0.46326 0.70494 0.12584 -O4# O 0.67459 0.13717 0.1263 -H4# H 0.657 0.25466 0.12723 -C1# C 0.48125 0.46487 0.12671 -C2# C 0.40009 0.30433 0.12616 -H2# H 0.30684 0.32941 0.12613 -C3# C 0.43764 0.13201 0.12544 -H3# H 0.36826 0.04194 0.12489 -C4# C 0.56648 0.0407 0.12543 - -data_maleic.11 P21 -# Energy -92.50 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21' -_symmetry_Int_Tables_number 4 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,-z -_cell_length_a 7.4895 -_cell_length_b 12.3309 -_cell_length_c 10.4147 -_cell_angle_alpha 90 -_cell_angle_beta 90.197 -_cell_angle_gamma 90 -_cell_volume 961.816 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O -0.10417 0.12073 0.39285 -O2 O 0.49121 0.12414 0.42306 -O3 O -0.24642 0.12398 0.58336 -H1 H -0.33706 0.12349 0.52959 -O4 O 0.23043 0.12218 0.31696 -H4 H 0.11275 0.12134 0.33481 -C1 C -0.09648 0.12252 0.5111 -C2 C 0.06519 0.12331 0.59198 -H2 H 0.04086 0.12367 0.68535 -C3 C 0.23766 0.12387 0.55405 -H3 H 0.32859 0.12464 0.6233 -C4 C 0.3281 0.12341 0.42494 -O1 O 1.10417 0.62073 0.60715 -O2 O 0.50879 0.62414 0.57694 -O3 O 1.24642 0.62398 0.41664 -H1 H 1.33706 0.62349 0.47041 -O4 O 0.76957 0.62218 0.68304 -H4 H 0.88725 0.62134 0.66519 -C1 C 1.09648 0.62252 0.4889 -C2 C 0.93481 0.62331 0.40802 -H2 H 0.95914 0.62367 0.31465 -C3 C 0.76234 0.62387 0.44595 -H3 H 0.67141 0.62464 0.3767 -C4 C 0.6719 0.62341 0.57506 -O1# O 0.31284 0.37987 0.12435 -O2# O -0.28243 0.3759 0.15265 -O3# O 0.45579 0.37259 0.31514 -H1# H 0.54623 0.3742 0.26167 -O4# O -0.02204 0.38005 0.04742 -H4# H 0.0957 0.3805 0.06565 -C1# C 0.30559 0.37559 0.24249 -C2# C 0.14421 0.37312 0.32283 -H2# H 0.16888 0.3708 0.41623 -C3# C -0.0284 0.37338 0.28438 -H3# H -0.11908 0.37116 0.3533 -C4# C -0.11932 0.37656 0.15503 -O1# O 0.68716 0.87987 0.87565 -O2# O 1.28243 0.8759 0.84735 -O3# O 0.54421 0.87259 0.68486 -H1# H 0.45377 0.8742 0.73833 -O4# O 1.02204 0.88005 0.95258 -H4# H 0.9043 0.8805 0.93435 -C1# C 0.69441 0.87559 0.75751 -C2# C 0.85579 0.87312 0.67717 -H2# H 0.83112 0.8708 0.58377 -C3# C 1.0284 0.87338 0.71562 -H3# H 1.11908 0.87116 0.6467 -C4# C 1.11932 0.87656 0.84497 -O13 O 0.35771 0.37202 0.6242 -O14 O 0.9532 0.36917 0.65335 -O15 O 0.21618 0.37195 0.81503 -H13 H 0.12534 0.37153 0.76142 -O16 O 0.69203 0.36932 0.54772 -H16 H 0.57442 0.37045 0.56577 -C13 C 0.36584 0.37222 0.74246 -C14 C 0.52781 0.3728 0.82303 -H14 H 0.50383 0.374 0.91643 -C15 C 0.70014 0.37162 0.78479 -H15 H 0.79133 0.37201 0.85387 -C16 C 0.7901 0.36991 0.65552 -O13 O 0.64229 0.87202 0.3758 -O14 O 0.0468 0.86917 0.34665 -O15 O 0.78382 0.87195 0.18497 -H13 H 0.87466 0.87153 0.23858 -O16 O 0.30797 0.86932 0.45228 -H16 H 0.42558 0.87045 0.43423 -C13 C 0.63416 0.87222 0.25754 -C14 C 0.47219 0.8728 0.17697 -H14 H 0.49617 0.874 0.08357 -C15 C 0.29986 0.87162 0.21521 -H15 H 0.20867 0.87201 0.14613 -C16 C 0.2099 0.86991 0.34448 -O17 O 0.15315 0.61348 0.10669 -O18 O 0.74829 0.61897 0.07739 -O19 O 0.00946 0.62514 -0.08351 -H17 H -0.08078 0.62212 -0.02993 -O20 O 0.48832 0.61192 0.18294 -H20 H 0.37052 0.61174 0.16493 -C17 C 0.15994 0.62061 -0.01127 -C18 C 0.321 0.62524 -0.09181 -H18 H 0.29597 0.62978 -0.18504 -C19 C 0.49376 0.6243 -0.05371 -H19 H 0.58417 0.62831 -0.1227 -C20 C 0.58518 0.61814 0.0753 -O17 O 0.84685 0.11348 0.89331 -O18 O 0.25171 0.11897 0.92261 -O19 O 0.99054 0.12514 1.08351 -H17 H 1.08078 0.12212 1.02993 -O20 O 0.51168 0.11192 0.81706 -H20 H 0.62948 0.11174 0.83507 -C17 C 0.84006 0.12061 1.01127 -C18 C 0.679 0.12524 1.09181 -H18 H 0.70403 0.12978 1.18504 -C19 C 0.50624 0.1243 1.05371 -H19 H 0.41583 0.12831 1.1227 -C20 C 0.41482 0.11814 0.9247 - -data_maleic.12 P-1 -# Energy -92.37 kJ/mol -_symmetry_cell_setting triclinic -_symmetry_space_group_name_H-M 'P -1' -_symmetry_Int_Tables_number 2 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,-z -_cell_length_a 7.4940 -_cell_length_b 10.4237 -_cell_length_c 13.4609 -_cell_angle_alpha 69.280 -_cell_angle_beta 80.094 -_cell_angle_gamma 89.809 -_cell_volume 966.937 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.40939 0.54252 0.37562 -O2 O -0.18532 0.51265 0.37539 -O3 O 0.55593 0.35651 0.36652 -H1 H 0.64506 0.40853 0.36986 -O4 O 0.07263 0.61566 0.38123 -H4 H 0.1909 0.59865 0.37952 -C1 C 0.40459 0.42738 0.36949 -C2 C 0.24524 0.34917 0.36445 -H2 H 0.27211 0.25878 0.35864 -C3 C 0.07175 0.38581 0.36706 -H3 H -0.0173 0.31871 0.36297 -C4 C -0.02216 0.51092 0.37498 -O1 O 0.59061 0.45748 0.62438 -O2 O 1.18532 0.48735 0.62461 -O3 O 0.44407 0.64349 0.63348 -H1 H 0.35494 0.59147 0.63014 -O4 O 0.92737 0.38434 0.61877 -H4 H 0.8091 0.40135 0.62048 -C1 C 0.59541 0.57262 0.63051 -C2 C 0.75476 0.65083 0.63555 -H2 H 0.72789 0.74122 0.64136 -C3 C 0.92825 0.61419 0.63294 -H3 H 1.0173 0.68129 0.63703 -C4 C 1.02216 0.48908 0.62502 -O1# O 0.09062 0.92846 0.12805 -O2# O 0.68681 0.9007 0.1244 -O3# O -0.05208 0.73629 0.13158 -H1# H -0.14249 0.79039 0.13044 -O4# O 0.42623 1.00683 0.1233 -H4# H 0.30817 0.9881 0.12499 -C1# C 0.09795 0.80932 0.13026 -C2# C 0.25926 0.72806 0.13187 -H2# H 0.23435 0.63348 0.13474 -C3# C 0.43219 0.76715 0.12966 -H3# H 0.52284 0.69749 0.13104 -C4# C 0.52346 0.8981 0.12553 -O1# O 0.90938 0.07154 0.87195 -O2# O 0.31319 0.0993 0.8756 -O3# O 1.05208 0.26371 0.86842 -H1# H 1.14249 0.20961 0.86956 -O4# O 0.57377 -0.00683 0.8767 -H4# H 0.69183 0.0119 0.87501 -C1# C 0.90205 0.19068 0.86974 -C2# C 0.74074 0.27194 0.86813 -H2# H 0.76565 0.36652 0.86526 -C3# C 0.56781 0.23285 0.87034 -H3# H 0.47716 0.30251 0.86896 -C4# C 0.47654 0.1019 0.87447 -O5 O 0.54323 -0.04107 0.61803 -O6 O -0.05233 -0.01238 0.61952 -O7 O 0.68452 0.149 0.61918 -H5 H 0.77575 0.09617 0.61755 -O8 O 0.20942 -0.11673 0.61672 -H8 H 0.32682 -0.09899 0.61726 -C5 C 0.53476 0.07635 0.61962 -C6 C 0.3722 0.15571 0.62219 -H6 H 0.39562 0.24804 0.6243 -C7 C 0.20006 0.11781 0.62175 -H7 H 0.10846 0.18602 0.62354 -C8 C 0.11078 -0.01013 0.61919 -O5 O 0.45677 1.04107 0.38197 -O6 O 1.05233 1.01238 0.38048 -O7 O 0.31548 0.851 0.38082 -H5 H 0.22425 0.90383 0.38245 -O8 O 0.79058 1.11673 0.38328 -H8 H 0.67318 1.09899 0.38274 -C5 C 0.46524 0.92365 0.38038 -C6 C 0.6278 0.84429 0.37781 -H6 H 0.60438 0.75196 0.3757 -C7 C 0.79994 0.88219 0.37825 -H7 H 0.89154 0.81398 0.37646 -C8 C 0.88922 1.01013 0.38081 -O9 O 1.04685 0.43204 0.11819 -O10 O 0.45141 0.40308 0.11982 -O11 O 1.18946 0.24105 0.11844 -H9 H 1.28034 0.29512 0.117 -O12 O 0.71248 0.50934 0.11736 -H12 H 0.83001 0.49094 0.11776 -C9 C 1.03919 0.31341 0.11927 -C10 C 0.87716 0.23213 0.12156 -H10 H 0.90123 0.13801 0.12325 -C11 C 0.70473 0.27067 0.12136 -H11 H 0.61359 0.20111 0.12289 -C12 C 0.61456 0.40086 0.11941 -O9 O -0.04685 0.56796 0.88181 -O10 O 0.54859 0.59692 0.88018 -O11 O -0.18946 0.75895 0.88156 -H9 H -0.28034 0.70488 0.883 -O12 O 0.28752 0.49066 0.88264 -H12 H 0.16999 0.50906 0.88224 -C9 C -0.03919 0.68659 0.88073 -C10 C 0.12284 0.76787 0.87844 -H10 H 0.09877 0.86199 0.87675 -C11 C 0.29527 0.72933 0.87864 -H11 H 0.38641 0.79889 0.87711 -C12 C 0.38544 0.59914 0.88059 - -data_maleic.13 C2/c -# Energy -92.27 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'C 2/c' -_symmetry_Int_Tables_number 15 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,y,1/2-z -3 1/2+x,1/2+y,z -4 1/2-x,1/2+y,1/2-z -5 -x,-y,-z -6 x,-y,1/2+z -7 1/2-x,1/2-y,-z -8 1/2+x,1/2-y,1/2+z -_cell_length_a 12.4497 -_cell_length_b 7.4820 -_cell_length_c 10.4554 -_cell_angle_alpha 90 -_cell_angle_beta 96.269 -_cell_angle_gamma 90 -_cell_volume 968.083 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.87095 0.47336 0.26931 -O2 O 0.87478 -0.12262 0.29817 -O3 O 0.8768 0.61563 0.46016 -H1 H 0.87558 0.7064 0.40669 -O4 O 0.87138 0.13849 0.19281 -H4 H 0.87078 0.25627 0.21086 -C1 C 0.87435 0.4656 0.38748 -C2 C 0.87626 0.30371 0.4678 -H2 H 0.87789 0.328 0.56107 -C3 C 0.87629 0.1311 0.42955 -H3 H 0.87801 0.04004 0.49847 -C4 C 0.87407 0.04065 0.30041 -O1 O 0.12905 0.47336 0.23069 -O2 O 0.12522 -0.12262 0.20183 -O3 O 0.1232 0.61563 0.03984 -H1 H 0.12442 0.7064 0.09331 -O4 O 0.12862 0.13849 0.30719 -H4 H 0.12922 0.25627 0.28914 -C1 C 0.12565 0.4656 0.11252 -C2 C 0.12374 0.30371 0.0322 -H2 H 0.12211 0.328 -0.06107 -C3 C 0.12371 0.1311 0.07045 -H3 H 0.12199 0.04004 0.00153 -C4 C 0.12593 0.04065 0.19959 -O1 O 0.37095 0.97336 0.26931 -O2 O 0.37478 0.37738 0.29817 -O3 O 0.3768 1.11563 0.46016 -H1 H 0.37558 1.2064 0.40669 -O4 O 0.37138 0.63849 0.19281 -H4 H 0.37078 0.75627 0.21086 -C1 C 0.37435 0.9656 0.38748 -C2 C 0.37626 0.80371 0.4678 -H2 H 0.37789 0.828 0.56107 -C3 C 0.37629 0.6311 0.42955 -H3 H 0.37801 0.54004 0.49847 -C4 C 0.37407 0.54065 0.30041 -O1 O 0.62905 0.97336 0.23069 -O2 O 0.62522 0.37738 0.20183 -O3 O 0.6232 1.11563 0.03984 -H1 H 0.62442 1.2064 0.09331 -O4 O 0.62862 0.63849 0.30719 -H4 H 0.62922 0.75627 0.28914 -C1 C 0.62565 0.9656 0.11252 -C2 C 0.62374 0.80371 0.0322 -H2 H 0.62211 0.828 -0.06107 -C3 C 0.62371 0.6311 0.07045 -H3 H 0.62199 0.54004 0.00153 -C4 C 0.62593 0.54065 0.19959 -O1 O 0.12905 0.52664 0.73069 -O2 O 0.12522 1.12262 0.70183 -O3 O 0.1232 0.38437 0.53984 -H1 H 0.12442 0.2936 0.59331 -O4 O 0.12862 0.86151 0.80719 -H4 H 0.12922 0.74373 0.78914 -C1 C 0.12565 0.5344 0.61252 -C2 C 0.12374 0.69629 0.5322 -H2 H 0.12211 0.672 0.43893 -C3 C 0.12371 0.8689 0.57045 -H3 H 0.12199 0.95996 0.50153 -C4 C 0.12593 0.95935 0.69959 -O1 O 0.87095 0.52664 0.76931 -O2 O 0.87478 1.12262 0.79817 -O3 O 0.8768 0.38437 0.96016 -H1 H 0.87558 0.2936 0.90669 -O4 O 0.87138 0.86151 0.69281 -H4 H 0.87078 0.74373 0.71086 -C1 C 0.87435 0.5344 0.88748 -C2 C 0.87626 0.69629 0.9678 -H2 H 0.87789 0.672 1.06107 -C3 C 0.87629 0.8689 0.92955 -H3 H 0.87801 0.95996 0.99847 -C4 C 0.87407 0.95935 0.80041 -O1 O 0.62905 0.02664 0.73069 -O2 O 0.62522 0.62262 0.70183 -O3 O 0.6232 -0.11563 0.53984 -H1 H 0.62442 -0.2064 0.59331 -O4 O 0.62862 0.36151 0.80719 -H4 H 0.62922 0.24373 0.78914 -C1 C 0.62565 0.0344 0.61252 -C2 C 0.62374 0.19629 0.5322 -H2 H 0.62211 0.172 0.43893 -C3 C 0.62371 0.3689 0.57045 -H3 H 0.62199 0.45996 0.50153 -C4 C 0.62593 0.45935 0.69959 -O1 O 0.37095 0.02664 0.76931 -O2 O 0.37478 0.62262 0.79817 -O3 O 0.3768 -0.11563 0.96016 -H1 H 0.37558 -0.2064 0.90669 -O4 O 0.37138 0.36151 0.69281 -H4 H 0.37078 0.24373 0.71086 -C1 C 0.37435 0.0344 0.88748 -C2 C 0.37626 0.19629 0.9678 -H2 H 0.37789 0.172 1.06107 -C3 C 0.37629 0.3689 0.92955 -H3 H 0.37801 0.45996 0.99847 -C4 C 0.37407 0.45935 0.80041 - -data_maleic.14 Pmc21 -# Energy -91.86 kJ/mol -_symmetry_cell_setting orthorhombic -_symmetry_space_group_name_H-M 'P m c 21' -_symmetry_Int_Tables_number 26 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,1/2+z -3 -x,y,z -4 x,-y,1/2+z -_cell_length_a 6.1898 -_cell_length_b 7.5015 -_cell_length_c 10.4316 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 484.368 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O -1e-005 0.0253 0.51083 -O2 O 0.00216 0.61975 0.4822 -O3 O 0.00244 -0.11665 0.32024 -H1 H 0.00241 -0.20717 0.3737 -O4 O 0.00126 0.35935 0.58747 -H4 H 0.00054 0.24186 0.56934 -C1 C 0.00111 0.033 0.39278 -C2 C 0.00117 0.19445 0.31245 -H2 H 0.00105 0.17019 0.21918 -C3 C 0.00162 0.36663 0.35077 -H3 H 0.00185 0.45745 0.28187 -C4 C 0.00172 0.4569 0.47991 -O2 O -0.00216 0.61975 0.4822 -O3 O -0.00244 -0.11665 0.32024 -H1 H -0.00241 -0.20717 0.3737 -O4 O -0.00126 0.35935 0.58747 -H4 H -0.00054 0.24186 0.56934 -C1 C -0.00111 0.033 0.39278 -C2 C -0.00117 0.19445 0.31245 -H2 H -0.00105 0.17019 0.21918 -C3 C -0.00162 0.36663 0.35077 -H3 H -0.00185 0.45745 0.28187 -C4 C -0.00172 0.4569 0.47991 -O1 O 0.99999 0.0253 0.51083 -O2 O 1.00216 0.61975 0.4822 -O3 O 1.00244 -0.11665 0.32024 -H1 H 1.00241 -0.20717 0.3737 -O4 O 1.00126 0.35935 0.58747 -H4 H 1.00054 0.24186 0.56934 -C1 C 1.00111 0.033 0.39278 -C2 C 1.00117 0.19445 0.31245 -H2 H 1.00105 0.17019 0.21918 -C3 C 1.00162 0.36663 0.35077 -H3 H 1.00185 0.45745 0.28187 -C4 C 1.00172 0.4569 0.47991 -O2 O 0.99784 0.61975 0.4822 -O3 O 0.99756 -0.11665 0.32024 -H1 H 0.99759 -0.20717 0.3737 -O4 O 0.99874 0.35935 0.58747 -H4 H 0.99946 0.24186 0.56934 -C1 C 0.99889 0.033 0.39278 -C2 C 0.99883 0.19445 0.31245 -H2 H 0.99895 0.17019 0.21918 -C3 C 0.99838 0.36663 0.35077 -H3 H 0.99815 0.45745 0.28187 -C4 C 0.99828 0.4569 0.47991 -O1 O 1e-005 0.9747 1.01083 -O2 O -0.00216 0.38025 0.9822 -O3 O -0.00244 1.11665 0.82024 -H1 H -0.00241 1.20717 0.8737 -O4 O -0.00126 0.64065 1.08747 -H4 H -0.00054 0.75814 1.06934 -C1 C -0.00111 0.967 0.89278 -C2 C -0.00117 0.80555 0.81245 -H2 H -0.00105 0.82981 0.71918 -C3 C -0.00162 0.63337 0.85077 -H3 H -0.00185 0.54255 0.78187 -C4 C -0.00172 0.5431 0.97991 -O2 O 0.00216 0.38025 0.9822 -O3 O 0.00244 1.11665 0.82024 -H1 H 0.00241 1.20717 0.8737 -O4 O 0.00126 0.64065 1.08747 -H4 H 0.00054 0.75814 1.06934 -C1 C 0.00111 0.967 0.89278 -C2 C 0.00117 0.80555 0.81245 -H2 H 0.00105 0.82981 0.71918 -C3 C 0.00162 0.63337 0.85077 -H3 H 0.00185 0.54255 0.78187 -C4 C 0.00172 0.5431 0.97991 -O1 O 1.00001 0.9747 1.01083 -O2 O 0.99784 0.38025 0.9822 -O3 O 0.99756 1.11665 0.82024 -H1 H 0.99759 1.20717 0.8737 -O4 O 0.99874 0.64065 1.08747 -H4 H 0.99946 0.75814 1.06934 -C1 C 0.99889 0.967 0.89278 -C2 C 0.99883 0.80555 0.81245 -H2 H 0.99895 0.82981 0.71918 -C3 C 0.99838 0.63337 0.85077 -H3 H 0.99815 0.54255 0.78187 -C4 C 0.99828 0.5431 0.97991 -O2 O 1.00216 0.38025 0.9822 -O3 O 1.00244 1.11665 0.82024 -H1 H 1.00241 1.20717 0.8737 -O4 O 1.00126 0.64065 1.08747 -H4 H 1.00054 0.75814 1.06934 -C1 C 1.00111 0.967 0.89278 -C2 C 1.00117 0.80555 0.81245 -H2 H 1.00105 0.82981 0.71918 -C3 C 1.00162 0.63337 0.85077 -H3 H 1.00185 0.54255 0.78187 -C4 C 1.00172 0.5431 0.97991 -O1 O 1e-005 0.0253 0.51083 -O2 O -0.00216 0.61975 0.4822 -O3 O -0.00244 -0.11665 0.32024 -H1 H -0.00241 -0.20717 0.3737 -O4 O -0.00126 0.35935 0.58747 -H4 H -0.00054 0.24186 0.56934 -C1 C -0.00111 0.033 0.39278 -C2 C -0.00117 0.19445 0.31245 -H2 H -0.00105 0.17019 0.21918 -C3 C -0.00162 0.36663 0.35077 -H3 H -0.00185 0.45745 0.28187 -C4 C -0.00172 0.4569 0.47991 -O2 O 0.00216 0.61975 0.4822 -O3 O 0.00244 -0.11665 0.32024 -H1 H 0.00241 -0.20717 0.3737 -O4 O 0.00126 0.35935 0.58747 -H4 H 0.00054 0.24186 0.56934 -C1 C 0.00111 0.033 0.39278 -C2 C 0.00117 0.19445 0.31245 -H2 H 0.00105 0.17019 0.21918 -C3 C 0.00162 0.36663 0.35077 -H3 H 0.00185 0.45745 0.28187 -C4 C 0.00172 0.4569 0.47991 -O1 O 1.00001 0.0253 0.51083 -O2 O 0.99784 0.61975 0.4822 -O3 O 0.99756 -0.11665 0.32024 -H1 H 0.99759 -0.20717 0.3737 -O4 O 0.99874 0.35935 0.58747 -H4 H 0.99946 0.24186 0.56934 -C1 C 0.99889 0.033 0.39278 -C2 C 0.99883 0.19445 0.31245 -H2 H 0.99895 0.17019 0.21918 -C3 C 0.99838 0.36663 0.35077 -H3 H 0.99815 0.45745 0.28187 -C4 C 0.99828 0.4569 0.47991 -O2 O 1.00216 0.61975 0.4822 -O3 O 1.00244 -0.11665 0.32024 -H1 H 1.00241 -0.20717 0.3737 -O4 O 1.00126 0.35935 0.58747 -H4 H 1.00054 0.24186 0.56934 -C1 C 1.00111 0.033 0.39278 -C2 C 1.00117 0.19445 0.31245 -H2 H 1.00105 0.17019 0.21918 -C3 C 1.00162 0.36663 0.35077 -H3 H 1.00185 0.45745 0.28187 -C4 C 1.00172 0.4569 0.47991 -O1 O -1e-005 0.9747 1.01083 -O2 O 0.00216 0.38025 0.9822 -O3 O 0.00244 1.11665 0.82024 -H1 H 0.00241 1.20717 0.8737 -O4 O 0.00126 0.64065 1.08747 -H4 H 0.00054 0.75814 1.06934 -C1 C 0.00111 0.967 0.89278 -C2 C 0.00117 0.80555 0.81245 -H2 H 0.00105 0.82981 0.71918 -C3 C 0.00162 0.63337 0.85077 -H3 H 0.00185 0.54255 0.78187 -C4 C 0.00172 0.5431 0.97991 -O2 O -0.00216 0.38025 0.9822 -O3 O -0.00244 1.11665 0.82024 -H1 H -0.00241 1.20717 0.8737 -O4 O -0.00126 0.64065 1.08747 -H4 H -0.00054 0.75814 1.06934 -C1 C -0.00111 0.967 0.89278 -C2 C -0.00117 0.80555 0.81245 -H2 H -0.00105 0.82981 0.71918 -C3 C -0.00162 0.63337 0.85077 -H3 H -0.00185 0.54255 0.78187 -C4 C -0.00172 0.5431 0.97991 -O1 O 0.99999 0.9747 1.01083 -O2 O 1.00216 0.38025 0.9822 -O3 O 1.00244 1.11665 0.82024 -H1 H 1.00241 1.20717 0.8737 -O4 O 1.00126 0.64065 1.08747 -H4 H 1.00054 0.75814 1.06934 -C1 C 1.00111 0.967 0.89278 -C2 C 1.00117 0.80555 0.81245 -H2 H 1.00105 0.82981 0.71918 -C3 C 1.00162 0.63337 0.85077 -H3 H 1.00185 0.54255 0.78187 -C4 C 1.00172 0.5431 0.97991 -O2 O 0.99784 0.38025 0.9822 -O3 O 0.99756 1.11665 0.82024 -H1 H 0.99759 1.20717 0.8737 -O4 O 0.99874 0.64065 1.08747 -H4 H 0.99946 0.75814 1.06934 -C1 C 0.99889 0.967 0.89278 -C2 C 0.99883 0.80555 0.81245 -H2 H 0.99895 0.82981 0.71918 -C3 C 0.99838 0.63337 0.85077 -H3 H 0.99815 0.54255 0.78187 -C4 C 0.99828 0.5431 0.97991 -O1# O 0.49728 0.46988 0.23807 -O2# O 0.49934 -0.12429 0.20657 -O3# O 0.49924 0.6136 0.04814 -H1# H 0.49935 0.70361 0.10204 -O4# O 0.49872 0.13513 0.31309 -H4# H 0.49796 0.25278 0.29553 -C1# C 0.49809 0.46327 0.11997 -C2# C 0.49793 0.30257 0.03887 -H2# H 0.49758 0.3277 -0.05428 -C3# C 0.49848 0.13004 0.07636 -H3# H 0.49852 0.03987 0.00703 -C4# C 0.4989 0.03857 0.20506 -O1# O 0.50272 0.46988 0.23807 -O2# O 0.50066 -0.12429 0.20657 -O3# O 0.50076 0.6136 0.04814 -H1# H 0.50065 0.70361 0.10204 -O4# O 0.50128 0.13513 0.31309 -H4# H 0.50204 0.25278 0.29553 -C1# C 0.50191 0.46327 0.11997 -C2# C 0.50207 0.30257 0.03887 -H2# H 0.50242 0.3277 -0.05428 -C3# C 0.50152 0.13004 0.07636 -H3# H 0.50148 0.03987 0.00703 -C4# C 0.5011 0.03857 0.20506 -O1# O 0.50272 0.53012 0.73807 -O2# O 0.50066 1.12429 0.70657 -O3# O 0.50076 0.3864 0.54814 -H1# H 0.50065 0.29639 0.60204 -O4# O 0.50128 0.86487 0.81309 -H4# H 0.50204 0.74722 0.79553 -C1# C 0.50191 0.53673 0.61997 -C2# C 0.50207 0.69743 0.53887 -H2# H 0.50242 0.6723 0.44572 -C3# C 0.50152 0.86996 0.57636 -H3# H 0.50148 0.96013 0.50703 -C4# C 0.5011 0.96143 0.70506 -O1# O 0.49728 0.53012 0.73807 -O2# O 0.49934 1.12429 0.70657 -O3# O 0.49924 0.3864 0.54814 -H1# H 0.49935 0.29639 0.60204 -O4# O 0.49872 0.86487 0.81309 -H4# H 0.49796 0.74722 0.79553 -C1# C 0.49809 0.53673 0.61997 -C2# C 0.49793 0.69743 0.53887 -H2# H 0.49758 0.6723 0.44572 -C3# C 0.49848 0.86996 0.57636 -H3# H 0.49852 0.96013 0.50703 -C4# C 0.4989 0.96143 0.70506 - -data_maleic.15 P21/c -# Energy -91.76 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21/c' -_symmetry_Int_Tables_number 14 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,1/2-z -3 -x,-y,-z -4 x,1/2-y,1/2+z -_cell_length_a 7.5180 -_cell_length_b 10.2711 -_cell_length_c 6.5331 -_cell_angle_alpha 90 -_cell_angle_beta 107.775 -_cell_angle_gamma 90 -_cell_volume 480.392 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.51098 0.29362 0.21132 -O2 O 1.10191 0.32686 0.20457 -O3 O 0.38091 0.48403 0.26194 -H1 H 0.28761 0.42985 0.24876 -O4 O 0.83708 0.21944 0.18167 -H4 H 0.72198 0.23663 0.19018 -C1 C 0.52558 0.41213 0.24178 -C2 C 0.69102 0.49372 0.26114 -H2 H 0.67296 0.58696 0.28769 -C3 C 0.85928 0.45664 0.24658 -H3 H 0.95374 0.52631 0.26368 -C4 C 0.94059 0.32793 0.20893 -O1 O 0.48902 0.79362 0.28868 -O2 O -0.10191 0.82686 0.29543 -O3 O 0.61909 0.98403 0.23806 -H1 H 0.71239 0.92985 0.25124 -O4 O 0.16292 0.71944 0.31833 -H4 H 0.27802 0.73663 0.30982 -C1 C 0.47442 0.91213 0.25822 -C2 C 0.30898 0.99372 0.23886 -H2 H 0.32704 1.08696 0.21231 -C3 C 0.14072 0.95664 0.25342 -H3 H 0.04626 1.02631 0.23632 -C4 C 0.05941 0.82793 0.29107 -O1 O 0.48902 0.70638 0.78868 -O2 O -0.10191 0.67314 0.79543 -O3 O 0.61909 0.51597 0.73806 -H1 H 0.71239 0.57015 0.75124 -O4 O 0.16292 0.78056 0.81833 -H4 H 0.27802 0.76337 0.80982 -C1 C 0.47442 0.58787 0.75822 -C2 C 0.30898 0.50628 0.73886 -H2 H 0.32704 0.41304 0.71231 -C3 C 0.14072 0.54336 0.75342 -H3 H 0.04626 0.47369 0.73632 -C4 C 0.05941 0.67207 0.79107 -O1 O 0.51098 0.20638 0.71132 -O2 O 1.10191 0.17314 0.70457 -O3 O 0.38091 0.01597 0.76194 -H1 H 0.28761 0.07015 0.74876 -O4 O 0.83708 0.28056 0.68167 -H4 H 0.72198 0.26337 0.69018 -C1 C 0.52558 0.08787 0.74178 -C2 C 0.69102 0.00628 0.76114 -H2 H 0.67296 -0.08696 0.78769 -C3 C 0.85928 0.04336 0.74658 -H3 H 0.95374 -0.02631 0.76368 -C4 C 0.94059 0.17207 0.70893 - -data_maleic.16 -# Energy -91.63 kJ/mol -_symmetry_cell_setting triclinic -_symmetry_space_group_name_H-M 'P 1' -_symmetry_Int_Tables_number 1 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -_cell_length_a 6.54 -_cell_length_b 10.28 -_cell_length_c 7.52 -_cell_angle_alpha 90 -_cell_angle_beta 107.83 -_cell_angle_gamma 90 -_cell_volume 480.828 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -CAR1 C 0.219975 0.337277 0.525446 -CAR2 C 0.237817 0.255636 0.690485 -CAR3 C 0.224123 0.292792 0.858968 -CAR4 C 0.189107 0.421647 0.940951 -HPD1 H 0.22643 0.319532 0.287335 -HYD2 H 0.262497 0.162297 0.67194 -HYD3 H 0.239885 0.223063 0.953083 -HPD4 H 0.172023 0.51299 0.722782 -OXY1 O 0.191868 0.455907 0.511462 -OXY2 O 0.184876 0.422752 1.10231 -OXY1 O 0.238603 0.26531 0.380367 -OXY2 O 0.163934 0.530233 0.837994 -CAR1 C 0.720626 0.659025 0.525571 -CAR2 C 0.73935 0.740596 0.690842 -CAR3 C 0.727126 0.703314 0.859742 -CAR4 C 0.691448 0.574531 0.941561 -HPD1 H 0.732334 0.676246 0.288923 -HYD2 H 0.764339 0.833903 0.672368 -HYD3 H 0.744346 0.772912 0.954252 -HPD4 H 0.669021 0.48368 0.721916 -OXY1 O 0.687177 0.540905 0.510115 -OXY2 O 0.68894 0.573275 1.1034 -OXY1 O 0.745075 0.730422 0.382105 -OXY2 O 0.66362 0.46619 0.837881 -CAR1 C 0.237477 0.837277 0.474766 -CAR2 C 0.219635 0.755636 0.309728 -CAR3 C 0.233328 0.792792 0.141244 -CAR4 C 0.268345 0.921647 0.059262 -HPD1 H 0.231022 0.819532 0.712877 -HYD2 H 0.194955 0.662297 0.328272 -HYD3 H 0.217566 0.723063 0.047129 -HPD4 H 0.285429 1.01299 0.27743 -OXY1 O 0.265583 0.955907 0.48875 -OXY2 O 0.272576 0.922752 -0.102094 -OXY1 O 0.218849 0.76531 0.619845 -OXY2 O 0.293517 1.03023 0.162219 -CAR1 C 0.736826 0.159025 0.474641 -CAR2 C 0.718102 0.240596 0.30937 -CAR3 C 0.730325 0.203314 0.14047 -CAR4 C 0.766004 0.074531 0.058651 -HPD1 H 0.725118 0.176246 0.711289 -HYD2 H 0.693113 0.333903 0.327843 -HYD3 H 0.713105 0.272912 0.04596 -HPD4 H 0.78843 -0.01632 0.278296 -OXY1 O 0.770275 0.040905 0.490097 -OXY2 O 0.768512 0.073275 -0.103185 -OXY1 O 0.712377 0.230422 0.618107 -OXY2 O 0.793831 -0.03381 0.162331 - -data_maleic.17 P21 -# Energy -90.56 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'P 21' -_symmetry_Int_Tables_number 4 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,1/2+y,-z -_cell_length_a 3.6707 -_cell_length_b 8.6747 -_cell_length_c 7.4911 -_cell_angle_alpha 90 -_cell_angle_beta 90.131 -_cell_angle_gamma 90 -_cell_volume 238.533 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.88953 0.50406 0.48029 -O2 O 0.83791 0.532 -0.11497 -O3 O 0.62565 0.70411 0.62245 -H1 H 0.69914 0.64774 0.71309 -O4 O 0.98595 0.4217 0.1458 -H4 H 0.9648 0.44152 0.26344 -C1 C 0.72624 0.62809 0.47258 -C2 C 0.61554 0.71273 0.31089 -H2 H 0.48978 0.81146 0.33519 -C3 C 0.66422 0.67168 0.13848 -H3 H 0.56924 0.74423 0.04755 -C4 C 0.83787 0.53496 0.04811 -O1 O 0.11047 0.00406 0.51971 -O2 O 0.16209 0.032 1.11497 -O3 O 0.37435 0.20411 0.37755 -H1 H 0.30086 0.14774 0.28691 -O4 O 0.01405 -0.0783 0.8542 -H4 H 0.0352 -0.05848 0.73656 -C1 C 0.27376 0.12809 0.52742 -C2 C 0.38446 0.21273 0.68911 -H2 H 0.51022 0.31146 0.66481 -C3 C 0.33578 0.17168 0.86152 -H3 H 0.43076 0.24423 0.95245 -C4 C 0.16213 0.03496 0.95189 - -data_maleic.18 Cc -# Energy -88.96 kJ/mol -_symmetry_cell_setting monoclinic -_symmetry_space_group_name_H-M 'C c' -_symmetry_Int_Tables_number 9 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 x,-y,1/2+z -3 1/2+x,1/2+y,z -4 1/2+x,1/2-y,1/2+z -_cell_length_a 10.4710 -_cell_length_b 5.3929 -_cell_length_c 8.9693 -_cell_angle_alpha 90 -_cell_angle_beta 101.074 -_cell_angle_gamma 90 -_cell_volume 497.057 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -O1 O 0.75956 0.77593 0.99953 -O2 O 0.43687 0.35504 0.7091 -O3 O 0.69437 1.11535 1.11148 -H1 H 0.77873 1.11874 1.14627 -O4 O 0.64481 0.42541 0.81793 -H4 H 0.69155 0.53818 0.87973 -C1 C 0.6707 0.91372 1.0204 -C2 C 0.53103 0.88922 0.95537 -H2 H 0.47636 1.02248 0.986 -C3 C 0.47106 0.71026 0.86178 -H3 H 0.37543 0.72537 0.83014 -C4 C 0.51796 0.4826 0.79085 -O1 O 0.75956 0.22407 0.49953 -O2 O 0.43687 0.64496 0.2091 -O3 O 0.69437 -0.11535 0.61148 -H1 H 0.77873 -0.11874 0.64627 -O4 O 0.64481 0.57459 0.31793 -H4 H 0.69155 0.46182 0.37973 -C1 C 0.6707 0.08628 0.5204 -C2 C 0.53103 0.11078 0.45537 -H2 H 0.47636 -0.02248 0.486 -C3 C 0.47106 0.28974 0.36178 -H3 H 0.37543 0.27463 0.33014 -C4 C 0.51796 0.5174 0.29085 -O1 O 0.25956 0.27593 0.99953 -O2 O -0.06313 -0.14496 0.7091 -O3 O 0.19437 0.61535 1.11148 -H1 H 0.27873 0.61874 1.14627 -O4 O 0.14481 -0.07459 0.81793 -H4 H 0.19155 0.03818 0.87973 -C1 C 0.1707 0.41372 1.0204 -C2 C 0.03103 0.38922 0.95537 -H2 H -0.02364 0.52248 0.986 -C3 C -0.02894 0.21026 0.86178 -H3 H -0.12457 0.22537 0.83014 -C4 C 0.01796 -0.0174 0.79085 -O1 O 0.25956 0.72407 0.49953 -O2 O -0.06313 1.14496 0.2091 -O3 O 0.19437 0.38465 0.61148 -H1 H 0.27873 0.38126 0.64627 -O4 O 0.14481 1.07459 0.31793 -H4 H 0.19155 0.96182 0.37973 -C1 C 0.1707 0.58628 0.5204 -C2 C 0.03103 0.61078 0.45537 -H2 H -0.02364 0.47752 0.486 -C3 C -0.02894 0.78974 0.36178 -H3 H -0.12457 0.77463 0.33014 -C4 C 0.01796 1.0174 0.29085 - -#END diff --git a/jsmol/data/mass_assigned.jdx b/jsmol/data/mass_assigned.jdx deleted file mode 100644 index 9f34a4b..0000000 --- a/jsmol/data/mass_assigned.jdx +++ /dev/null @@ -1,252 +0,0 @@ -##TITLE=$$ Begin of the link block -##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01 -##ORIGIN= -##OWNER= -##DATA TYPE=LINK -##BLOCKS=2 -##TITLE=$$ Begin of the structure block -##JCAMP-CS=3.7 $$ ACD/Spectrus 2012 v 14.01 -##ORIGIN= -##OWNER= -##BLOCK_ID=1 -##ATOMLIST= -$$ AN AS NH - 1 C - 2 C - 3 C - 4 C - 5 C - 6 C - 7 C - 8 O - 9 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0.101481 245, 0.035656 246, 0.15085 247, 0.126166 -248, 0.117937 -##END=$$ End of the data block -##END=$$ End of the link block diff --git a/jsmol/data/menu.txt b/jsmol/data/menu.txt deleted file mode 100644 index 86ee9d4..0000000 --- a/jsmol/data/menu.txt +++ /dev/null @@ -1,399 +0,0 @@ -# Jmol.mnu Jmol version 14.1.8_dev_2014.01.28 2014-01-28 17:17: - -# Part I -- Menu Structure -# ------------------------ - -@COLOR = black white red orange yellow green cyan blue indigo violet -@AXESCOLOR = gray salmon maroon olive slateblue gold orchid -popupMenu = FRAMESbyModelComputedMenu configurationComputedMenu - selectMenuText viewMenu renderMenu colorMenu - surfaceMenu FILEUNITMenu - sceneComputedMenu zoomMenu spinMenu VIBRATIONMenu spectraMenu FRAMESanimateMenu - measureMenu pickingMenu - showConsole JSConsole showMenu fileMenu computationMenu - languageComputedMenu aboutComputedMenu -selectMenuText | Select ({0}) = hideNotSelectedCB showSelectionsCB - selectAll selectNone invertSelection - elementsComputedMenu SYMMETRYSelectComputedMenu - PDBproteinMenu PDBnucleicMenu PDBheteroMenu PDBcarboMenu PDBnoneOfTheAbove -PDBproteinMenu | Protein = PDBaaResiduesComputedMenu - allProtein proteinBackbone proteinSideChains - polar nonpolar - positiveCharge negativeCharge noCharge -PDBcarboMenu | Carbohydrate = PDBcarboResiduesComputedMenu - allCarbo -PDBnucleicMenu | Nucleic = PDBnucleicResiduesComputedMenu - allNucleic nucleicBackbone nucleicBases - DNA RNA - atPairs auPairs gcPairs -PDBheteroMenu | Hetero = PDBheteroComputedMenu - allHetero Solvent Water - Ligand exceptWater nonWaterSolvent -viewMenu | View = new best front left right top bottom back -renderMenu | Style = perspectiveDepthCB showBoundBoxCB showUNITCELLCB showAxesCB stereoMenu - renderSchemeMenu - atomMenu labelMenu bondMenu hbondMenu ssbondMenu - PDBstructureMenu [set_axes]Menu [set_boundbox]Menu [set_UNITCELL]Menu -renderSchemeMenu | Scheme = renderCpkSpacefill renderBallAndStick renderSticks renderWireframe PDBrenderCartoonsOnly PDBrenderTraceOnly -atomMenu | Atoms = showHydrogensCB - atomNone - atom15 atom20 atom25 atom50 atom75 atom100 -bondMenu | Bonds = bondNone bondWireframe - bond100 bond150 bond200 bond250 bond300 -hbondMenu | Hydrogen Bonds = hbondCalc hbondNone hbondWireframe - PDBhbondSidechain PDBhbondBackbone - hbond100 hbond150 hbond200 hbond250 hbond300 -ssbondMenu | Disulfide Bonds = ssbondNone ssbondWireframe - PDBssbondSidechain PDBssbondBackbone - ssbond100 ssbond150 ssbond200 ssbond250 ssbond300 -PDBstructureMenu | Structures = structureNone - backbone cartoon cartoonRockets ribbons rockets strands trace -VIBRATIONvectorMenu | Vectors = vectorOff vectorOn vibScale20 vibScale05 vector3 vector005 vector01 - vectorScale02 vectorScale05 vectorScale1 vectorScale2 vectorScale5 -stereoMenu | Stereographic = stereoNone stereoRedCyan stereoRedBlue stereoRedGreen stereoCrossEyed stereoWallEyed -labelMenu | Labels = labelNone - labelSymbol labelName labelNumber - labelPositionMenu -labelPositionMenu | Position Label on Atom = labelCentered labelUpperRight labelLowerRight labelUpperLeft labelLowerLeft -colorMenu | Color = colorrasmolCB - [color_atoms]Menu [color_bonds]Menu [color_hbonds]Menu [color_ssbonds]Menu colorPDBStructuresMenu [color_isosurface]Menu - [color_labels]Menu [color_vectors]Menu - [color_axes]Menu [color_boundbox]Menu [color_UNITCELL]Menu [color_background]Menu -[color_atoms]Menu | Atoms = schemeMenu - @COLOR - opaque translucent -[color_bonds]Menu | Bonds = none - @COLOR - opaque translucent -[color_hbonds]Menu | Hydrogen Bonds = none - @COLOR - opaque translucent -[color_ssbonds]Menu | Disulfide Bonds = none - @COLOR - opaque translucent -[color_labels]Menu | Labels = none - @COLOR - opaque translucent -[color_vectors]Menu | Vectors = none - @COLOR - opaque translucent -[color_backbone]Menu | Backbone = none - schemeMenu - @COLOR - opaque translucent -[color_cartoon]sMenu | Cartoon = none - schemeMenu - @COLOR - opaque translucent -[color_ribbon]sMenu | Ribbons = none - schemeMenu - @COLOR - opaque translucent -[color_rockets]Menu | Rockets = none - schemeMenu - @COLOR - opaque translucent -[color_strands]Menu | Strands = none - schemeMenu - @COLOR - opaque translucent -[color_trace]Menu | Trace = none - schemeMenu - @COLOR - opaque translucent -[color_background]Menu | Background = @COLOR -[color_isosurface]Menu | Surfaces = @COLOR - opaque translucent -[color_axes]Menu | Axes = @AXESCOLOR -[color_boundbox]Menu | Boundbox = @AXESCOLOR -[color_UNITCELL]Menu | Unit cell = @AXESCOLOR -colorPDBStructuresMenu | Structures = [color_backbone]Menu [color_cartoon]sMenu [color_ribbon]sMenu [color_rockets]Menu [color_strands]Menu [color_trace]Menu -schemeMenu | By Scheme = cpk - formalcharge partialcharge#CHARGE - altloc#PDB amino#PDB chain#PDB group#PDB molecule monomer#PDB shapely#PDB structure#PDB relativeTemperature#BFACTORS fixedTemperature#BFACTORS -zoomMenu | Zoom = zoom50 zoom100 zoom150 zoom200 zoom400 zoom800 - zoomIn zoomOut -spinMenu | Spin = spinOn spinOff - [set_spin_X]Menu [set_spin_Y]Menu [set_spin_Z]Menu - [set_spin_FPS]Menu -VIBRATIONMenu | Vibration = vibrationOff vibrationOn vibration20 vibration05 VIBRATIONvectorMenu -spectraMenu | Spectra = hnmrMenu cnmrMenu -FRAMESanimateMenu | Animation = animModeMenu - play pause resume stop - nextframe prevframe rewind - playrev restart - FRAMESanimFpsMenu -FRAMESanimFpsMenu | Set FPS = animfps5 animfps10 animfps20 animfps30 animfps50 -measureMenu | Measurements = showMeasurementsCB - measureOff measureDistance measureAngle measureTorsion PDBmeasureSequence - measureDelete measureList - distanceNanometers distanceAngstroms distancePicometers -pickingMenu | Set picking = pickOff pickCenter pickIdent pickLabel pickAtom pickMolecule pickElement PDBpickChain PDBpickGroup SYMMETRYpickSite pickSpin -computationMenu | Computation = minimize modelkit -showMenu | Show = showHistory showFile showFileHeader - showOrient showMeasure - showSpacegroup showState SYMMETRYshowSymmetry UNITCELLshow - showIsosurface showMo - extractMOL -fileMenu | File = SIGNEDloadFile SIGNEDloadUrl SIGNEDloadPdb SIGNEDloadScript - reload SIGNEDloadFileUnitCell - writeFileTextVARIABLE writeState writeHistory SIGNEDwriteJmol SIGNEDwriteIsosurface - SIGNEDJAVAcaptureMenuSPECIAL - SIGNEDJAVAwriteGif SIGNEDNOGLwriteJpg SIGNEDNOGLwritePng SIGNEDNOGLwritePngJmol SIGNEDJAVAwritePovray - SIGNEDJAVAwriteVrml SIGNEDJAVAwriteX3d SIGNEDJAVAwriteIdtf SIGNEDJAVAwriteMaya -SIGNEDJAVAcaptureMenuSPECIAL | Capture = SIGNEDJAVAcaptureRock SIGNEDJAVAcaptureSpin - SIGNEDJAVAcaptureBegin SIGNEDJAVAcaptureEnd SIGNEDJAVAcaptureOff SIGNEDJAVAcaptureOn SIGNEDJAVAcaptureFpsSPECIAL SIGNEDJAVAcaptureLoopingSPECIAL -[set_spin_X]Menu | Set X Rate = s0 s5 s10 s20 s30 s40 s50 -[set_spin_Y]Menu | Set Y Rate = s0 s5 s10 s20 s30 s40 s50 -[set_spin_Z]Menu | Set Z Rate = s0 s5 s10 s20 s30 s40 s50 -[set_spin_FPS]Menu | Set FPS = s0 s5 s10 s20 s30 s40 s50 -animModeMenu | Animation Mode = onceThrough palindrome loop -surfaceMenu | Surfaces = surfDots surfVDW surfSolventAccessible14 surfSolvent14 surfMolecular CHARGEsurf2MEP CHARGEsurfMEP surfMoComputedMenuText - surfOpaque surfTranslucent surfOff -FILEUNITMenu | Symmetry = SYMMETRYShowComputedMenu SYMMETRYhide FILEMOLload FILEUNITone FILEUNITnine FILEUNITnineRestricted FILEUNITninePoly -[set_axes]Menu | Axes = off#axes dotted - byPixelMenu byAngstromMenu -[set_boundbox]Menu | Boundbox = off#axes dotted - byPixelMenu byAngstromMenu -[set_UNITCELL]Menu | Unit cell = off#axes dotted - byPixelMenu byAngstromMenu -byPixelMenu | Pixel Width = 1p 3p 5p 10p -byAngstromMenu | Angstrom Width = 10a 20a 25a 50a 100a -aboutComputedMenu | About... = - - - -# Part II -- Key Definitions -# -------------------------- - -colorrasmolCB | RasMol Colors = -hideNotSelectedCB | Display Selected Only = set hideNotSelected true | set hideNotSelected false; hide(none) -perspectiveDepthCB | Perspective Depth = -showAxesCB | Axes = set showAxes true | set showAxes false;set axesMolecular -showBoundBoxCB | Boundbox = -showHydrogensCB | Show Hydrogens = -showMeasurementsCB | Show Measurements = -showSelectionsCB | Selection Halos = -showUNITCELLCB | Unit cell = -selectAll | All = SELECT all -selectNone | None = SELECT none -invertSelection | Invert Selection = SELECT not selected -allProtein | All = SELECT protein -proteinBackbone | Backbone = SELECT protein and backbone -proteinSideChains | Side Chains = SELECT protein and not backbone -polar | Polar Residues = SELECT protein and polar -nonpolar | Nonpolar Residues = SELECT protein and not polar -positiveCharge | Basic Residues (+) = SELECT protein and basic -negativeCharge | Acidic Residues (-) = SELECT protein and acidic -noCharge | Uncharged Residues = SELECT protein and not (acidic,basic) -allCarbo | All = SELECT carbohydrate -allNucleic | All = SELECT nucleic -DNA | DNA = SELECT dna -RNA | RNA = SELECT rna -nucleicBackbone | Backbone = SELECT nucleic and backbone -nucleicBases | Bases = SELECT nucleic and not backbone -atPairs | AT pairs = SELECT a,t -gcPairs | GC pairs = SELECT g,c -auPairs | AU pairs = SELECT a,u -A = SELECT a -C = SELECT c -G = SELECT g -T = SELECT t -U = SELECT u -allHetero | All PDB "HETATM" = SELECT hetero -Solvent | All Solvent = SELECT solvent -Water | All Water = SELECT water -nonWaterSolvent | Nonaqueous Solvent (solvent and not water) = SELECT solvent and not water -exceptWater | Nonaqueous HETATM (hetero and not water) = SELECT hetero and not water -Ligand | Ligand = SELECT ligand -PDBnoneOfTheAbove | None of the above = SELECT not(hetero,protein,nucleic,carbohydrate) -new | New = rotate x 30 -best | Best = rotate best -1.0 -front | Front = if (showBoundBox or showUnitcell) {moveto 2.0 front;delay 1} else {boundbox on;moveto 2.0 front;delay 1;boundbox off} -left | Left = if (showBoundBox or showUnitcell) {moveto 1.0 front;moveto 2.0 left;delay 1} else {boundbox on;moveto 1.0 front;moveto 2.0 left;delay 1;boundbox off} -right | Right = if (showBoundBox or showUnitcell) {moveto 1.0 front;moveto 2.0 right;delay 1} else {boundbox on;moveto 1.0 front;moveto 2.0 right;delay 1;boundbox off} -top | Top = if (showBoundBox or showUnitcell) {moveto 1.0 front;moveto 2.0 top;delay 1} else {boundbox on;moveto 1.0 front;moveto 2.0 top;delay 1;boundbox off} -bottom | Bottom = if (showBoundBox or showUnitcell) {moveto 1.0 front;moveto 2.0 bottom;delay 1} else {boundbox on;moveto 1.0 front;moveto 2.0 bottom;delay 1;boundbox off} -back | Back = if (showBoundBox or showUnitcell) {moveto 1.0 front;moveto 2.0 back;delay 1} else {boundbox on;moveto 1.0 front;moveto 2.0 back;delay 1;boundbox off} -renderCpkSpacefill | CPK Spacefill = restrict bonds not selected;select not selected;spacefill 100%;color cpk -renderBallAndStick | Ball and Stick = restrict bonds not selected;select not selected;spacefill 23%AUTO;wireframe 0.15;color cpk -renderSticks | Sticks = restrict bonds not selected;select not selected;wireframe 0.3;color cpk -renderWireframe | Wireframe = restrict bonds not selected;select not selected;wireframe on;color cpk -PDBrenderCartoonsOnly | Cartoon = restrict bonds not selected;select not selected;cartoons on;color structure -PDBrenderTraceOnly | Trace = restrict bonds not selected;select not selected;trace on;color structure -atomNone | Off = cpk off -atom15 | 15% van der Waals = cpk 15% -atom20 | 20% van der Waals = cpk 20% -atom25 | 25% van der Waals = cpk 25% -atom50 | 50% van der Waals = cpk 50% -atom75 | 75% van der Waals = cpk 75% -atom100 | 100% van der Waals = cpk on -bondNone | Off = wireframe off -bondWireframe | On = wireframe on -bond100 | 0.10 Å = wireframe .1 -bond150 | 0.15 Å = wireframe .15 -bond200 | 0.20 Å = wireframe .2 -bond250 | 0.25 Å = wireframe .25 -bond300 | 0.30 Å = wireframe .3 -hbondCalc | Calculate = hbonds calculate -hbondNone | Off = hbonds off -hbondWireframe | On = hbonds on -PDBhbondSidechain | Set H-Bonds Side Chain = set hbonds sidechain -PDBhbondBackbone | Set H-Bonds Backbone = set hbonds backbone -hbond100 | 0.10 Å = hbonds .1 -hbond150 | 0.15 Å = hbonds .15 -hbond200 | 0.20 Å = hbonds .2 -hbond250 | 0.25 Å = hbonds .25 -hbond300 | 0.30 Å = hbonds .3 -ssbondNone | Off = ssbonds off -ssbondWireframe | On = ssbonds on -PDBssbondSidechain | Set SS-Bonds Side Chain = set ssbonds sidechain -PDBssbondBackbone | Set SS-Bonds Backbone = set ssbonds backbone -ssbond100 | 0.10 Å = ssbonds .1 -ssbond150 | 0.15 Å = ssbonds .15 -ssbond200 | 0.20 Å = ssbonds .2 -ssbond250 | 0.25 Å = ssbonds .25 -ssbond300 | 0.30 Å = ssbonds .3 -structureNone | Off = backbone off;cartoons off;ribbons off;rockets off;strands off;trace off; -backbone | Backbone = restrict not selected;select not selected;backbone 0.3 -cartoon | Cartoon = restrict not selected;select not selected;set cartoonRockets false;cartoons on -cartoonRockets | Cartoon Rockets = restrict not selected;select not selected;set cartoonRockets;cartoons on -ribbons | Ribbons = restrict not selected;select not selected;ribbons on -rockets | Rockets = restrict not selected;select not selected;rockets on -strands | Strands = restrict not selected;select not selected;strands on -trace | Trace = restrict not selected;select not selected;trace 0.3 -vibrationOff | Off = vibration off -vibrationOn | On = vibration on -vibration20 | *2 = vibrationScale *= 2 -vibration05 | /2 = vibrationScale /= 2 -vectorOff | Off = vectors off -vectorOn | On = vectors on -vector3 | 3 pixels = vectors 3 -vector005 | 0.05 Å = vectors 0.05 -vector01 | 0.10 Å = vectors 0.1 -vectorScale02 | Scale 0.2 = vector scale 0.2 -vectorScale05 | Scale 0.5 = vector scale 0.5 -vectorScale1 | Scale 1 = vector scale 1 -vectorScale2 | Scale 2 = vector scale 2 -vectorScale5 | Scale 5 = vector scale 5 -stereoNone | None = stereo off -stereoRedCyan | Red+Cyan glasses = stereo redcyan 3 -stereoRedBlue | Red+Blue glasses = stereo redblue 3 -stereoRedGreen | Red+Green glasses = stereo redgreen 3 -stereoCrossEyed | Cross-eyed viewing = stereo -5 -stereoWallEyed | Wall-eyed viewing = stereo 5 -labelNone | None = label off -labelSymbol | With Element Symbol = label %e -labelName | With Atom Name = label %a -labelNumber | With Atom Number = label %i -labelCentered | Centered = set labeloffset 0 0 -labelUpperRight | Upper Right = set labeloffset 4 4 -labelLowerRight | Lower Right = set labeloffset 4 -4 -labelUpperLeft | Upper Left = set labeloffset -4 4 -labelLowerLeft | Lower Left = set labeloffset -4 -4 -zoom50 | 50% = zoom 50 -zoom100 | 100% = zoom 100 -zoom150 | 150% = zoom 150 -zoom200 | 200% = zoom 200 -zoom400 | 400% = zoom 400 -zoom800 | 800% = zoom 800 -zoomIn | Zoom In = move 0 0 0 40 0 0 0 0 1 -zoomOut | Zoom Out = move 0 0 0 -40 0 0 0 0 1 -spinOn | On = spin on -spinOff | Off = spin off -s0 | 0 = 0 -s5 | 5 = 5 -s10 | 10 = 10 -s20 | 20 = 20 -s30 | 30 = 30 -s40 | 40 = 40 -s50 | 50 = 50 -onceThrough | Play Once = anim mode once# -palindrome | Palindrome = anim mode palindrome# -loop | Loop = anim mode loop# -play | Play = anim play# -pause | Pause = anim pause# -resume | Resume = anim resume# -stop | Stop = anim off# -nextframe | Next Frame = frame next# -prevframe | Previous Frame = frame prev# -playrev | Reverse = anim playrev# -rewind | Rewind = anim rewind# -restart | Restart = anim on# -animfps5 | 5 = anim fps 5# -animfps10 | 10 = anim fps 10# -animfps20 | 20 = anim fps 20# -animfps30 | 30 = anim fps 30# -animfps50 | 50 = anim fps 50# -measureOff | Double-Click begins and ends all measurements = set pickingstyle MEASURE OFF; set picking OFF -measureDistance | Click for distance measurement = set pickingstyle MEASURE; set picking MEASURE DISTANCE -measureAngle | Click for angle measurement = set pickingstyle MEASURE; set picking MEASURE ANGLE -measureTorsion | Click for torsion (dihedral) measurement = set pickingstyle MEASURE; set picking MEASURE TORSION -PDBmeasureSequence | Click two atoms to display a sequence in the console = set pickingstyle MEASURE; set picking MEASURE SEQUENCE -measureDelete | Delete measurements = measure delete -measureList | List measurements = console on;show measurements -distanceNanometers | Distance units nanometers = select *; set measure nanometers -distanceAngstroms | Distance units Angstroms = select *; set measure angstroms -distancePicometers | Distance units picometers = select *; set measure picometers -pickOff | Off = set picking off -pickCenter | Center = set picking center -pickIdent | Identity = set picking ident -pickLabel | Label = set picking label -pickAtom | Select atom = set picking atom -PDBpickChain | Select chain = set picking chain -pickElement | Select element = set picking element -PDBpickGroup | Select group = set picking group -pickMolecule | Select molecule = set picking molecule -SYMMETRYpickSite | Select site = set picking site -pickSpin | Spin = set picking spin -SYMMETRYpickSymmetry | Show symmetry operation = set picking symmetry -showConsole | Console = console -JSConsole | JavaScript Console = JSCONSOLE -showFile | File Contents = console on;show file -showFileHeader | File Header = console on;getProperty FileHeader -showHistory | History = console on;show history -showIsosurface | Isosurface JVXL data = console on;show isosurface -showMeasure | Measurements = console on;show measure -showMo | Molecular orbital JVXL data = console on;show mo -showModel | Model = console on;show model -showOrient | Orientation = console on;show orientation -showSpacegroup | Space group = console on;show spacegroup -showState | Current state = console on;show state -reload | Reload = load "" -SIGNEDloadPdb | Open from PDB = load ?PdbId? -SIGNEDloadFile | Open local file = load ? -SIGNEDloadUrl | Open URL = load http://? -SIGNEDloadFileUnitCell | Load full unit cell = load ? {1 1 1} -SIGNEDloadScript | Open script = script ?.spt -SIGNEDJAVAcaptureRock | Capture rock = animation mode loop;capture '?Jmol.gif' rock y 10 -SIGNEDJAVAcaptureSpin | Capture spin = animation mode loop;capture '?Jmol.gif' spin y -SIGNEDJAVAcaptureBegin | Start capturing = capture '?Jmol.gif' -SIGNEDJAVAcaptureEnd | End capturing = capture '' -SIGNEDJAVAcaptureOff | Disable capturing = capture off -SIGNEDJAVAcaptureOn | Re-enable capturing = capture on -SIGNEDJAVAcaptureFpsSPECIAL | Set capture replay rate = animation fps @{0+prompt('Capture replay frames per second?', animationFPS)};prompt 'animation FPS ' + animationFPS -SIGNEDJAVAcaptureLoopingSPECIAL | Toggle capture looping = animation mode @{(animationMode=='ONCE' ? 'LOOP':'ONCE')};prompt 'animation MODE ' + animationMode -writeFileTextVARIABLE | Save a copy of {0} = if (_applet && !_signedApplet) { console;show file } else { write file "?FILE?"} -writeState | Save script with state = if (_applet && !_signedApplet) { console;show state } else { write state "?FILEROOT?.spt"} -writeHistory | Save script with history = if (_applet && !_signedApplet) { console;show history } else { write history "?FILEROOT?.his"} -SIGNEDwriteJmol | Save all as JMOL file (zip) = write "?FILEROOT?.jmol" -SIGNEDwriteIsosurface | Save JVXL isosurface = write isosurface "?FILEROOT?.jvxl" -SIGNEDJAVAwriteGif | Export GIF image = write image "?FILEROOT?.gif" -SIGNEDNOGLwriteJpg | Export JPG image = write image "?FILEROOT?.jpg" -SIGNEDNOGLwritePng | Export PNG image = write image "?FILEROOT?.png" -SIGNEDNOGLwritePngJmol | Export PNG+JMOL image = write PNGJ "?FILEROOT?.png" -SIGNEDJAVAwritePovray | Export POV-Ray image = write POVRAY "?FILEROOT?.pov" -SIGNEDJAVAwriteVrml | Export VRML 3D model = write VRML "?FILEROOT?.wrl" -SIGNEDJAVAwriteX3d | Export X3D 3D model = write X3D "?FILEROOT?.x3d" -SIGNEDJAVAwriteIdtf | Export IDTF 3D model = write IDTF "?FILEROOT?.idtf" -SIGNEDJAVAwriteMaya | Export Maya 3D model = write MAYA "?FILEROOT?.ma" -SYMMETRYshowSymmetry | Symmetry = console on;show symmetry -UNITCELLshow | Unit cell = console on;show unitcell -extractMOL | Extract MOL data = console on;getproperty extractModel "visible" -minimize | Optimize structure = minimize -modelkit | Model kit = set modelkitmode -surfDots | Dot Surface = dots on -surfVDW | van der Waals Surface = isosurface delete resolution 0 solvent 0 translucent -surfMolecular | Molecular Surface = isosurface delete resolution 0 molecular translucent -surfSolvent14 | Solvent Surface (1.4-Angstrom probe) = isosurface delete resolution 0 solvent 1.4 translucent -surfSolventAccessible14 | Solvent-Accessible Surface (VDW + 1.4 Angstrom) = isosurface delete resolution 0 sasurface 1.4 translucent -CHARGEsurfMEP | Molecular Electrostatic Potential (range ALL) = isosurface delete resolution 0 vdw color range all map MEP translucent -CHARGEsurf2MEP | Molecular Electrostatic Potential (range -0.1 0.1) = isosurface delete resolution 0 vdw color range -0.1 0.1 map MEP translucent -surfOpaque | Make Opaque = mo opaque;isosurface opaque -surfTranslucent | Make Translucent = mo translucent;isosurface translucent -surfOff | Off = mo delete;isosurface delete;select *;dots off -SYMMETRYhide | Hide Symmetry = draw sym_* delete -FILEMOLload | Reload (molecular) = save orientation;load "";restore orientation;center -FILEUNITone | Reload {1 1 1} = save orientation;load "" {1 1 1} ;restore orientation;center -FILEUNITnine | Reload {444 666 1} = save orientation;load "" {444 666 1} ;restore orientation;center -FILEUNITnineRestricted | Reload {444 666 1} + Display 555 = save orientation;load "" {444 666 1} ;restore orientation; unitcell on; display cell=555;center visible;zoom 200 -FILEUNITninePoly | Reload + Polyhedra = save orientation;load "" {444 666 1} ;restore orientation; unitcell on; display cell=555; polyhedra 4,6 (displayed);center (visible);zoom 200 -1p | 1 px = on -3p | 3 px = 3 -5p | 5 px = 5 -10p | 10 px = 10 -10a | 0.10 Å = 0.1 -20a | 0.20 Å = 0.20 -25a | 0.25 Å = 0.25 -50a | 0.50 Å = 0.50 -100a | 1.0 Å = 1.0 - - -# Part III -- Word Translations -# ----------------------------- - -modelSetMenu | No atoms loaded -configurationComputedMenu | Configurations -elementsComputedMenu | Element -FRAMESbyModelComputedMenu | Model/Frame -languageComputedMenu | Language -PDBaaResiduesComputedMenu | By Residue Name -PDBnucleicResiduesComputedMenu | By Residue Name -PDBcarboResiduesComputedMenu | By Residue Name -PDBheteroComputedMenu | By HETATM -surfMoComputedMenuText | Molecular Orbitals ({0}) -SYMMETRYSelectComputedMenu | Symmetry -SYMMETRYShowComputedMenu | Space Group -hiddenModelSetText | Model information -allModelsText | All {0} models -configurationMenuText | Configurations ({0}) -modelSetCollectionText | Collection of {0} models -atomsText | atoms: {0} -bondsText | bonds: {0} -groupsText | groups: {0} -chainsText | chains: {0} -polymersText | polymers: {0} -modelMenuText | model {0} -viewMenuText | View {0} -mainMenuText | Main Menu -biomoleculesMenuText | Biomolecules -biomoleculeText | biomolecule {0} ({1} atoms) -loadBiomoleculeText | load biomolecule {0} ({1} atoms) -sceneComputedMenu | Scenes -hnmrMenu | 1H-NMR -cnmrMenu | 13C-NMR -cpk | Element (CPK) -altloc#PDB | Alternative Location -molecule | Molecule -formalcharge | Formal Charge -partialcharge#CHARGE | Partial Charge -relativeTemperature#BFACTORS | Temperature (Relative) -fixedTemperature#BFACTORS | Temperature (Fixed) -amino#PDB | Amino Acid -structure#PDB | Secondary Structure -chain#PDB | Chain -group#PDB | Group -monomer#PDB | Monomer -shapely#PDB | Shapely -none | Inherit -black | Black -white | White -cyan | Cyan -red | Red -orange | Orange -yellow | Yellow -green | Green -blue | Blue -indigo | Indigo -violet | Violet -salmon | Salmon -olive | Olive -maroon | Maroon -gray | Gray -slateblue | Slate Blue -gold | Gold -orchid | Orchid -opaque | Make Opaque -translucent | Make Translucent -off#axes | Hide -dotted | Dotted -APPLETjmolUrl | http://www.jmol.org -APPLETmouseManualUrl | Mouse Manual -APPLETtranslationUrl | Translations diff --git a/jsmol/data/methanol.spartan.bin b/jsmol/data/methanol.spartan.bin deleted file mode 100644 index 857f9a8..0000000 Binary files a/jsmol/data/methanol.spartan.bin and /dev/null differ diff --git a/jsmol/data/moAnim.png b/jsmol/data/moAnim.png deleted file mode 100644 index 03dd900..0000000 Binary files a/jsmol/data/moAnim.png and /dev/null differ diff --git a/jsmol/data/n-butane_M0001.jxyz b/jsmol/data/n-butane_M0001.jxyz deleted file mode 100644 index 64784f7..0000000 --- a/jsmol/data/n-butane_M0001.jxyz +++ /dev/null @@ -1,384 +0,0 @@ -14 -Profile.1 HEAT OF FORMATION = -5.07597 KCAL = -21.23787 KJ -H 0.3702 1.9184 -1.3485 -C 0.3598 1.8845 -0.2544 -H 1.3948 1.9184 0.1005 -H -0.1532 2.7807 0.1084 -C -0.3469 0.6346 0.2453 -H -1.3874 0.6475 -0.0996 -H -0.3685 0.6475 1.3413 -C 0.3469 -0.6345 -0.2453 -H 1.3874 -0.6474 0.0996 -H 0.3685 -0.6474 -1.3413 -C -0.3598 -1.8844 0.2544 -H 0.1532 -2.7806 -0.1084 -H -1.3948 -1.9184 -0.1005 -H -0.3701 -1.9184 1.3485 -14 -Profile.2 HEAT OF FORMATION = -4.46171 KCAL = -18.66780 KJ -H 0.4140 1.9196 -1.2499 -C 0.4137 1.8775 -0.1560 -H 1.4519 1.9045 0.1899 -H -0.0927 2.7732 0.2173 -C -0.2925 0.6269 0.3431 -H -1.3292 0.6510 -0.0133 -H -0.3281 0.6313 1.4385 -C 0.4001 -0.6439 -0.1469 -H 1.3375 -0.7908 0.4015 -H 0.6593 -0.5452 -1.2078 -C -0.4906 -1.8654 0.0157 -H 0.0308 -2.7634 -0.3302 -H -1.4111 -1.7621 -0.5677 -H -0.7632 -2.0133 1.0656 -14 -Profile.3 HEAT OF FORMATION = -2.97377 KCAL = -12.44225 KJ -H 0.4350 1.9042 -1.1451 -C 0.4419 1.8565 -0.0514 -H 1.4822 1.8799 0.2884 -H -0.0608 2.7510 0.3296 -C -0.2629 0.6043 0.4462 -H -1.2998 0.6376 0.0908 -H -0.3018 0.6055 1.5415 -C 0.4269 -0.6703 -0.0433 -H 1.2027 -0.9678 0.6713 -H 0.9291 -0.4885 -1.0011 -C -0.5617 -1.8083 -0.2429 -H -0.0387 -2.7110 -0.5738 -H -1.3088 -1.5527 -1.0012 -H -1.0835 -2.0403 0.6911 -14 -Profile.4 HEAT OF FORMATION = -1.53694 KCAL = -6.43055 KJ -H 0.4349 1.8690 -1.0436 -C 0.4422 1.8215 0.0501 -H 1.4824 1.8468 0.3903 -H -0.0617 2.7151 0.4317 -C -0.2613 0.5677 0.5461 -H -1.3041 0.6032 0.2093 -H -0.2838 0.5722 1.6421 -C 0.4272 -0.7093 0.0564 -H 0.9798 -1.1663 0.8855 -H 1.1621 -0.4820 -0.7249 -C -0.5670 -1.7150 -0.5033 -H -0.0471 -2.6222 -0.8269 -H -1.0986 -1.3024 -1.3668 -H -1.3050 -1.9982 0.2540 -14 -Profile.5 HEAT OF FORMATION = -1.15317 KCAL = -4.82488 KJ -H 0.4124 1.8163 -0.9529 -C 0.4156 1.7737 0.1410 -H 1.4544 1.8046 0.4852 -H -0.0927 2.6669 0.5177 -C -0.2869 0.5191 0.6372 -H -1.3386 0.5482 0.3303 -H -0.2782 0.5312 1.7338 -C 0.4029 -0.7574 0.1474 -H 0.6847 -1.3662 1.0150 -H 1.3296 -0.5296 -0.3917 -C -0.5049 -1.5902 -0.7448 -H 0.0114 -2.4999 -1.0674 -H -0.7956 -1.0290 -1.6386 -H -1.4140 -1.8875 -0.2123 -14 -Profile.6 HEAT OF FORMATION = -2.06047 KCAL = -8.62102 KJ -H 0.3650 1.7587 -0.8752 -C 0.3661 1.7170 0.2186 -H 1.4043 1.7509 0.5644 -H -0.1442 2.6098 0.5937 -C -0.3359 0.4621 0.7148 -H -1.3926 0.4824 0.4257 -H -0.3075 0.4775 1.8112 -C 0.3547 -0.8128 0.2256 -H 0.3646 -1.5424 1.0446 -H 1.4003 -0.6251 -0.0431 -C -0.3806 -1.4458 -0.9459 -H 0.1308 -2.3595 -1.2648 -H -0.4185 -0.7614 -1.7992 -H -1.4064 -1.7113 -0.6705 -14 -Profile.7 HEAT OF FORMATION = -3.43524 KCAL = -14.37306 KJ -H 0.2796 1.7195 -0.8120 -C 0.2950 1.6608 0.2806 -H 1.3379 1.6881 0.6123 -H -0.2078 2.5501 0.6739 -C -0.4035 0.4024 0.7731 -H -1.4595 0.4164 0.4810 -H -0.3769 0.4128 1.8695 -C 0.2838 -0.8726 0.2834 -H 0.0535 -1.6834 0.9853 -H 1.3732 -0.7553 0.2804 -C -0.2029 -1.2991 -1.0933 -H 0.2896 -2.2284 -1.3966 -H 0.0214 -0.5367 -1.8454 -H -1.2835 -1.4745 -1.0922 -14 -Profile.8 HEAT OF FORMATION = -4.23908 KCAL = -17.73630 KJ -H 0.1422 1.7135 -0.7648 -C 0.2021 1.6145 0.3230 -H 1.2573 1.6249 0.6137 -H -0.2790 2.4934 0.7641 -C -0.4850 0.3460 0.8050 -H -1.5369 0.3562 0.4969 -H -0.4754 0.3445 1.9016 -C 0.1967 -0.9308 0.3130 -H -0.2344 -1.7840 0.8505 -H 1.2647 -0.9081 0.5582 -C 0.0187 -1.1667 -1.1791 -H 0.4592 -2.1279 -1.4627 -H 0.5113 -0.3882 -1.7690 -H -1.0416 -1.1874 -1.4502 -14 -Profile.9 HEAT OF FORMATION = -4.06525 KCAL = -17.00899 KJ -H 0.0118 1.7064 -0.7416 -C 0.1017 1.5775 0.3411 -H 1.1638 1.5803 0.6055 -H -0.3682 2.4448 0.8161 -C -0.5732 0.2978 0.8093 -H -1.6190 0.3089 0.4798 -H -0.5887 0.2822 1.9055 -C 0.1002 -0.9823 0.3118 -H -0.4895 -1.8426 0.6501 -H 1.0890 -1.0761 0.7766 -C 0.2601 -1.0539 -1.1987 -H 0.6518 -2.0343 -1.4884 -H 0.9612 -0.2980 -1.5649 -H -0.7011 -0.9107 -1.7022 -14 -Profile.10 HEAT OF FORMATION = -2.94952 KCAL = -12.34078 KJ -H -0.0770 1.6921 -0.7456 -C 0.0048 1.5535 0.3367 -H 1.0637 1.5669 0.6132 -H -0.4801 2.4107 0.8152 -C -0.6587 0.2621 0.7878 -H -1.7001 0.2794 0.4429 -H -0.6966 0.2315 1.8831 -C 0.0009 -1.0226 0.2785 -H -0.7061 -1.8531 0.3906 -H 0.8560 -1.2552 0.9253 -C 0.5008 -0.9690 -1.1563 -H 0.8772 -1.9517 -1.4587 -H 1.3211 -0.2539 -1.2710 -H -0.3058 -0.6907 -1.8418 -14 -Profile.11 HEAT OF FORMATION = -1.32867 KCAL = -5.55916 KJ -H -0.1385 1.6800 -0.7760 -C -0.0858 1.5433 0.3083 -H 0.9632 1.5787 0.6182 -H -0.6006 2.3914 0.7717 -C -0.7383 0.2406 0.7417 -H -1.7795 0.2626 0.3953 -H -0.7863 0.1982 1.8364 -C -0.0907 -1.0473 0.2194 -H -0.8683 -1.8081 0.0817 -H 0.5747 -1.4349 1.0014 -C 0.7291 -0.9174 -1.0541 -H 1.1060 -1.8996 -1.3577 -H 1.5946 -0.2632 -0.9120 -H 0.1203 -0.5245 -1.8742 -14 -Profile.12 HEAT OF FORMATION = -0.05928 KCAL = -0.24803 KJ -H -0.1950 1.6715 -0.8354 -C -0.1665 1.5425 0.2506 -H 0.8729 1.5996 0.5878 -H -0.7061 2.3847 0.6965 -C -0.8110 0.2326 0.6736 -H -1.8587 0.2516 0.3476 -H -0.8438 0.1879 1.7692 -C -0.1672 -1.0566 0.1453 -H -0.9539 -1.7023 -0.2643 -H 0.2508 -1.6061 0.9984 -C 0.9324 -0.8973 -0.8918 -H 1.3032 -1.8817 -1.1964 -H 1.7818 -0.3349 -0.4929 -H 0.5612 -0.3916 -1.7883 -14 -Profile.13 HEAT OF FORMATION = -0.05928 KCAL = -0.24803 KJ -H -0.2430 1.6610 -0.9211 -C -0.2284 1.5459 0.1670 -H 0.8056 1.6165 0.5176 -H -0.7800 2.3887 0.5967 -C -0.8725 0.2360 0.5904 -H -1.9303 0.2476 0.3001 -H -0.8681 0.1971 1.6872 -C -0.2289 -1.0532 0.0619 -H -0.9423 -1.5404 -0.6150 -H -0.0938 -1.7496 0.8987 -C 1.0907 -0.9060 -0.6777 -H 1.4522 -1.8899 -0.9948 -H 1.8576 -0.4629 -0.0353 -H 0.9810 -0.2908 -1.5758 -14 -Profile.14 HEAT OF FORMATION = -1.32867 KCAL = -5.55916 KJ -H -0.2472 1.6468 -1.0146 -C -0.2598 1.5527 0.0757 -H 0.7660 1.6297 0.4486 -H -0.8204 2.4027 0.4785 -C -0.9156 0.2496 0.5027 -H -1.9770 0.2632 0.2280 -H -0.8887 0.2112 1.5992 -C -0.2768 -1.0370 -0.0337 -H -0.8439 -1.3555 -0.9177 -H -0.4026 -1.8348 0.7080 -C 1.1850 -0.9417 -0.4396 -H 1.5474 -1.9226 -0.7644 -H 1.8054 -0.6176 0.4017 -H 1.3282 -0.2465 -1.2723 -14 -Profile.15 HEAT OF FORMATION = -2.94952 KCAL = -12.34078 KJ -H -0.2159 1.6410 -1.1059 -C -0.2617 1.5678 -0.0148 -H 0.7539 1.6458 0.3850 -H -0.8282 2.4274 0.3580 -C -0.9355 0.2747 0.4156 -H -1.9943 0.3001 0.1325 -H -0.9095 0.2292 1.5115 -C -0.3045 -1.0056 -0.1391 -H -0.6815 -1.1670 -1.1567 -H -0.6496 -1.8585 0.4571 -C 1.2147 -1.0061 -0.1977 -H 1.5766 -1.9863 -0.5248 -H 1.6445 -0.7989 0.7873 -H 1.5910 -0.2636 -0.9079 -14 -Profile.16 HEAT OF FORMATION = -4.06525 KCAL = -17.00899 KJ -H -0.1815 1.6602 -1.1956 -C -0.2390 1.5960 -0.1045 -H 0.7742 1.6646 0.3025 -H -0.7986 2.4647 0.2572 -C -0.9301 0.3131 0.3305 -H -1.9828 0.3535 0.0268 -H -0.9200 0.2603 1.4257 -C -0.3045 -0.9594 -0.2431 -H -0.4634 -0.9845 -1.3278 -H -0.8312 -1.8266 0.1724 -C 1.1833 -1.1016 0.0376 -H 1.5389 -2.0771 -0.3097 -H 1.3891 -1.0280 1.1101 -H 1.7655 -0.3350 -0.4823 -14 -Profile.17 HEAT OF FORMATION = -4.23908 KCAL = -17.73630 KJ -H -0.1623 1.7110 -1.2822 -C -0.1926 1.6366 -0.1906 -H 0.8333 1.6769 0.1872 -H -0.7234 2.5135 0.1937 -C -0.8987 0.3638 0.2510 -H -1.9441 0.4189 -0.0755 -H -0.9106 0.3092 1.3457 -C -0.2748 -0.9034 -0.3338 -H -0.1968 -0.8184 -1.4238 -H -0.9445 -1.7471 -0.1281 -C 1.0912 -1.2234 0.2539 -H 1.4567 -2.1763 -0.1420 -H 1.0404 -1.3073 1.3441 -H 1.8263 -0.4540 0.0003 -14 -Profile.18 HEAT OF FORMATION = -3.43524 KCAL = -14.37306 KJ -H -0.1370 1.7793 -1.3527 -C -0.1247 1.6852 -0.2621 -H 0.9173 1.6874 0.0720 -H -0.6164 2.5681 0.1585 -C -0.8427 0.4213 0.1865 -H -1.8827 0.4887 -0.1552 -H -0.8707 0.3698 1.2806 -C -0.2185 -0.8425 -0.4060 -H 0.1059 -0.6733 -1.4389 -H -0.9847 -1.6267 -0.4380 -C 0.9410 -1.3612 0.4309 -H 1.3423 -2.2800 -0.0084 -H 0.6191 -1.5880 1.4524 -H 1.7518 -0.6281 0.4803 -14 -Profile.19 HEAT OF FORMATION = -2.06047 KCAL = -8.62102 KJ -H -0.0705 1.8434 -1.3976 -C -0.0436 1.7416 -0.3079 -H 1.0032 1.7278 0.0117 -H -0.5202 2.6263 0.1259 -C -0.7654 0.4808 0.1427 -H -1.8048 0.5529 -0.2003 -H -0.7962 0.4351 1.2370 -C -0.1402 -0.7821 -0.4538 -H 0.4277 -0.5577 -1.3636 -H -0.9452 -1.4681 -0.7445 -C 0.7438 -1.5086 0.5485 -H 1.1665 -2.4113 0.0962 -H 0.1727 -1.8093 1.4327 -H 1.5721 -0.8708 0.8731 -14 -Profile.20 HEAT OF FORMATION = -1.15317 KCAL = -4.82488 KJ -H 0.0215 1.8956 -1.4189 -C 0.0471 1.7967 -0.3290 -H 1.0934 1.7837 -0.0073 -H -0.4304 2.6820 0.1027 -C -0.6749 0.5361 0.1219 -H -1.7204 0.6041 -0.2024 -H -0.6868 0.4983 1.2172 -C -0.0496 -0.7285 -0.4740 -H 0.7435 -0.4833 -1.1897 -H -0.8178 -1.2781 -1.0311 -C 0.5105 -1.6486 0.5999 -H 0.9380 -2.5472 0.1440 -H -0.2736 -1.9625 1.2964 -H 1.2996 -1.1482 1.1703 -14 -Profile.21 HEAT OF FORMATION = -1.53694 KCAL = -6.43055 KJ -H 0.1218 1.9345 -1.4154 -C 0.1433 1.8412 -0.3249 -H 1.1884 1.8327 0.0008 -H -0.3375 2.7272 0.1014 -C -0.5787 0.5812 0.1269 -H -1.6329 0.6401 -0.1678 -H -0.5590 0.5485 1.2227 -C 0.0462 -0.6838 -0.4681 -H 1.0149 -0.4606 -0.9307 -H -0.6014 -1.0706 -1.2636 -C 0.2572 -1.7640 0.5815 -H 0.6869 -2.6599 0.1224 -H -0.6914 -2.0442 1.0505 -H 0.9422 -1.4222 1.3641 -14 -Profile.22 HEAT OF FORMATION = -2.97377 KCAL = -12.44225 KJ -H 0.2198 1.9626 -1.3836 -C 0.2410 1.8710 -0.2930 -H 1.2862 1.8631 0.0325 -H -0.2392 2.7578 0.1324 -C -0.4826 0.6124 0.1595 -H -1.5410 0.6669 -0.1196 -H -0.4436 0.5768 1.2549 -C 0.1429 -0.6498 -0.4367 -H 1.2111 -0.4922 -0.6287 -H -0.3245 -0.8725 -1.4026 -C 0.0071 -1.8437 0.4954 -H 0.4451 -2.7352 0.0356 -H -1.0456 -2.0536 0.7098 -H 0.5233 -1.6636 1.4439 -14 -Profile.23 HEAT OF FORMATION = -4.46171 KCAL = -18.66780 KJ -H 0.3056 1.9806 -1.3247 -C 0.3328 1.8854 -0.2346 -H 1.3801 1.8726 0.0839 -H -0.1415 2.7727 0.1964 -C -0.3922 0.6282 0.2188 -H -1.4496 0.6857 -0.0635 -H -0.3528 0.5834 1.3137 -C 0.2354 -0.6301 -0.3794 -H 1.3285 -0.5719 -0.3143 -H -0.0207 -0.7030 -1.4425 -C -0.2207 -1.8841 0.3493 -H 0.2317 -2.7716 -0.1040 -H -1.3088 -1.9924 0.2972 -H 0.0722 -1.8554 1.4037 -14 -Profile.24 HEAT OF FORMATION = -5.07597 KCAL = -21.23787 KJ -H 0.3746 1.9872 -1.2435 -C 0.4111 1.8848 -0.1543 -H 1.4612 1.8646 0.1543 -H -0.0553 2.7717 0.2861 -C -0.3144 0.6282 0.2995 -H -1.3680 0.6947 0.0041 -H -0.2875 0.5727 1.3940 -C 0.3144 -0.6282 -0.2995 -H 1.3680 -0.6947 -0.0041 -H 0.2875 -0.5727 -1.3940 -C -0.4111 -1.8848 0.1543 -H 0.0553 -2.7717 -0.2861 -H -1.4612 -1.8646 -0.1543 -H -0.3746 -1.9872 1.2435 diff --git a/jsmol/data/n.mol b/jsmol/data/n.mol deleted file mode 100644 index 3afec7d..0000000 --- a/jsmol/data/n.mol +++ /dev/null @@ -1,169 +0,0 @@ -345538 -BScorina 08049912123D 1 1.00000 0.00000 -CORINA 2.4 014 20.12.1998 - 80 83 0 0 1 0 0 0 0 0 2 V2000 - 0.4928 1.7580 1.9889 C 0 0 1 - 0.7464 0.8927 3.1486 N 0 0 0 - 1.7900 2.4609 1.5838 C 0 0 2 - -0.0139 0.9098 0.8207 C 0 0 0 - 2.2633 3.2531 2.6748 O 0 0 0 - 1.5259 3.3623 0.3760 C 0 0 1 - 2.7374 4.0188 -0.0024 O 0 0 0 - 1.0191 2.5141 -0.7922 C 0 0 1 - -0.2780 1.8111 -0.3871 C 0 0 1 - -0.7646 0.9968 -1.5087 N 0 0 0 - 2.7013 5.3219 0.5832 C 0 0 1 - 4.0929 5.9874 0.5005 C 0 0 2 - 1.8314 6.1900 -0.1754 O 0 0 0 - 4.7902 5.8454 1.7397 O 0 0 0 - 3.7817 7.4749 0.2217 C 0 0 1 - 2.2389 7.5321 0.1689 C 0 0 1 - 1.7790 8.5204 -0.9048 C 0 0 0 - 0.3509 8.5582 -0.9371 O 0 0 0 - 7.6019 10.5863 0.2232 C 0 0 1 - 6.8884 11.8239 0.2608 O 0 0 0 - 7.6238 9.9641 1.6240 C 0 0 2 - 6.9046 9.6224 -0.7396 C 0 0 1 - 8.4509 8.7988 1.6181 O 0 0 0 - 6.1921 9.5768 2.0110 C 0 0 1 - 5.3764 10.7901 2.1542 N 0 0 0 - 5.6015 8.6893 0.9130 C 0 0 1 - 4.2774 8.2971 1.2801 O 0 0 0 - 5.5589 9.4080 -0.3183 O 0 0 0 - 6.9075 10.2198 -2.1482 C 0 0 0 - 6.2385 9.2955 -3.0734 N 0 0 0 - 0.7725 3.3559 -1.9203 O 0 0 0 - 3.6578 3.1953 4.6244 C 0 0 0 - 2.7864 3.7325 5.5531 C 0 0 0 - 3.2781 4.4430 6.6324 C 0 0 0 - 4.6411 4.6157 6.7829 C 0 0 0 - 5.5128 4.0776 5.8544 C 0 0 0 - 5.0212 3.3685 4.7747 C 0 0 0 - 6.9725 4.2627 6.0157 N 0 3 0 - 7.4057 4.8889 6.9663 O 0 5 0 - 7.7405 3.7886 5.1977 O 0 0 0 - 3.1221 2.4156 3.4514 C 0 0 0 - -0.2584 2.5036 2.2493 H 0 0 0 - -0.1316 0.4522 3.3791 H 0 0 0 - 1.3645 0.1599 2.8339 H 0 0 0 - 2.5412 1.7154 1.3233 H 0 0 0 - 0.7374 0.1643 0.5603 H 0 0 0 - -0.9380 0.4090 1.1093 H 0 0 0 - 0.7746 4.1078 0.6364 H 0 0 0 - 1.7704 1.7685 -1.0526 H 0 0 0 - -1.0293 2.5567 -0.1267 H 0 0 0 - -1.6165 0.5545 -1.1978 H 0 0 0 - -1.0226 1.6391 -2.2429 H 0 0 0 - 2.3694 5.2639 1.6198 H 0 0 0 - 4.6741 5.5572 -0.3152 H 0 0 0 - 4.9016 4.8968 1.8906 H 0 0 0 - 4.2082 7.7818 -0.7333 H 0 0 0 - 1.8361 7.8131 1.1420 H 0 0 0 - 2.1636 9.5136 -0.6731 H 0 0 0 - 2.1561 8.2024 -1.8768 H 0 0 0 - 0.1035 9.1911 -1.6250 H 0 0 0 - 8.6234 10.7643 -0.1129 H 0 0 0 - 7.3563 12.3974 0.8832 H 0 0 0 - 8.0158 10.6872 2.3392 H 0 0 0 - 7.4372 8.6715 -0.7492 H 0 0 0 - 9.3367 9.0860 1.3573 H 0 0 0 - 6.2042 9.0320 2.9550 H 0 0 0 - 4.4480 10.4870 2.4080 H 0 0 0 - 5.7436 11.2945 2.9472 H 0 0 0 - 6.2220 7.8014 0.7919 H 0 0 0 - 6.3779 11.1724 -2.1400 H 0 0 0 - 7.9357 10.3785 -2.4734 H 0 0 0 - 5.2689 9.2594 -2.7966 H 0 0 0 - 6.2640 9.7282 -3.9845 H 0 0 0 - 0.4555 2.7834 -2.6323 H 0 0 0 - 1.7213 3.5975 5.4355 H 0 0 0 - 2.5971 4.8633 7.3576 H 0 0 0 - 5.0252 5.1708 7.6260 H 0 0 0 - 5.7022 2.9479 4.0497 H 0 0 0 - 2.5598 1.5549 3.8135 H 0 0 0 - 3.9520 2.0734 2.8331 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 42 1 0 - 2 43 1 0 - 2 44 1 0 - 3 5 1 0 - 3 6 1 0 - 3 45 1 0 - 4 9 1 0 - 4 46 1 0 - 4 47 1 0 - 5 41 1 0 - 6 7 1 0 - 6 8 1 0 - 6 48 1 0 - 7 11 1 0 - 8 9 1 0 - 8 31 1 0 - 8 49 1 0 - 9 10 1 0 - 9 50 1 0 - 10 51 1 0 - 10 52 1 0 - 11 12 1 0 - 11 13 1 0 - 11 53 1 0 - 12 14 1 0 - 12 15 1 0 - 12 54 1 0 - 13 16 1 0 - 14 55 1 0 - 15 16 1 0 - 15 27 1 0 - 15 56 1 0 - 16 17 1 0 - 16 57 1 0 - 17 18 1 0 - 17 58 1 0 - 17 59 1 0 - 18 60 1 0 - 19 20 1 0 - 19 21 1 0 - 19 22 1 0 - 19 61 1 0 - 20 62 1 0 - 21 23 1 0 - 21 24 1 0 - 21 63 1 0 - 22 28 1 0 - 22 29 1 0 - 22 64 1 0 - 23 65 1 0 - 24 25 1 0 - 24 26 1 0 - 24 66 1 0 - 25 67 1 0 - 25 68 1 0 - 26 27 1 0 - 26 28 1 0 - 26 69 1 0 - 29 30 1 0 - 29 70 1 0 - 29 71 1 0 - 30 72 1 0 - 30 73 1 0 - 31 74 1 0 - 32 33 2 0 - 32 37 1 0 - 32 41 1 0 - 33 34 1 0 - 33 75 1 0 - 34 35 2 0 - 34 76 1 0 - 35 36 1 0 - 35 77 1 0 - 36 37 2 0 - 36 38 1 0 - 37 78 1 0 - 38 39 1 0 - 38 40 2 0 - 41 79 1 0 - 41 80 1 0 -M CHG 2 38 1 39 -1 -M END diff --git a/jsmol/data/nacl.cif b/jsmol/data/nacl.cif deleted file mode 100644 index 3706398..0000000 --- a/jsmol/data/nacl.cif +++ /dev/null @@ -1,228 +0,0 @@ -data_global -_chemical_name 'Halite' -loop_ -_publ_author_name -'Finger L W' -'King H E' -_journal_name_full "American Mineralogist" -_journal_volume 63 -_journal_year 1978 -_journal_page_first 337 -_journal_page_last 342 -_publ_section_title -; -A revised method of operation of the single-crystal diamond cell and refinement -of the structure of NaCl at 32 kbar -; -_chemical_formula_sum 'Na Cl' -_cell_length_a 5.4533 -_cell_length_b 5.4533 -_cell_length_c 5.4533 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 162.173 -_symmetry_space_group_name_H-M 'F m 3 m' -loop_ -_symmetry_equiv_pos_as_xyz -'x,y,z' -'x,1/2+y,1/2+z' -'1/2+x,y,1/2+z' -'1/2+x,1/2+y,z' -'z,-x,y' -'z,1/2-x,1/2+y' -'1/2+z,-x,1/2+y' -'1/2+z,1/2-x,y' -'-y,z,-x' -'-y,1/2+z,1/2-x' -'1/2-y,z,1/2-x' -'1/2-y,1/2+z,-x' -'x,-y,z' -'x,1/2-y,1/2+z' -'1/2+x,-y,1/2+z' -'1/2+x,1/2-y,z' -'-z,x,-y' -'-z,1/2+x,1/2-y' -'1/2-z,x,1/2-y' -'1/2-z,1/2+x,-y' -'y,-z,x' -'y,1/2-z,1/2+x' -'1/2+y,-z,1/2+x' -'1/2+y,1/2-z,x' -'-x,y,-z' -'-x,1/2+y,1/2-z' -'1/2-x,y,1/2-z' -'1/2-x,1/2+y,-z' -'x,-z,-y' -'x,1/2-z,1/2-y' -'1/2+x,-z,1/2-y' -'1/2+x,1/2-z,-y' -'-z,y,x' -'-z,1/2+y,1/2+x' -'1/2-z,y,1/2+x' -'1/2-z,1/2+y,x' -'y,-x,-z' -'y,1/2-x,1/2-z' -'1/2+y,-x,1/2-z' -'1/2+y,1/2-x,-z' -'-x,z,y' -'-x,1/2+z,1/2+y' -'1/2-x,z,1/2+y' -'1/2-x,1/2+z,y' -'z,-y,-x' -'z,1/2-y,1/2-x' -'1/2+z,-y,1/2-x' -'1/2+z,1/2-y,-x' -'-y,x,z' -'-y,1/2+x,1/2+z' -'1/2-y,x,1/2+z' -'1/2-y,1/2+x,z' -'x,z,y' -'x,1/2+z,1/2+y' -'1/2+x,z,1/2+y' -'1/2+x,1/2+z,y' -'-z,-y,-x' -'-z,1/2-y,1/2-x' -'1/2-z,-y,1/2-x' -'1/2-z,1/2-y,-x' -'y,x,z' -'y,1/2+x,1/2+z' -'1/2+y,x,1/2+z' -'1/2+y,1/2+x,z' -'-x,-z,-y' -'-x,1/2-z,1/2-y' -'1/2-x,-z,1/2-y' -'1/2-x,1/2-z,-y' -'z,y,x' -'z,1/2+y,1/2+x' -'1/2+z,y,1/2+x' -'1/2+z,1/2+y,x' -'-y,-x,-z' -'-y,1/2-x,1/2-z' -'1/2-y,-x,1/2-z' -'1/2-y,1/2-x,-z' -'z,x,-y' -'z,1/2+x,1/2-y' -'1/2+z,x,1/2-y' -'1/2+z,1/2+x,-y' -'-y,-z,x' -'-y,1/2-z,1/2+x' -'1/2-y,-z,1/2+x' -'1/2-y,1/2-z,x' -'x,y,-z' -'x,1/2+y,1/2-z' -'1/2+x,y,1/2-z' -'1/2+x,1/2+y,-z' -'-z,-x,y' -'-z,1/2-x,1/2+y' -'1/2-z,-x,1/2+y' -'1/2-z,1/2-x,y' -'y,z,-x' -'y,1/2+z,1/2-x' -'1/2+y,z,1/2-x' -'1/2+y,1/2+z,-x' -'-x,-y,z' -'-x,1/2-y,1/2+z' -'1/2-x,-y,1/2+z' -'1/2-x,1/2-y,z' -'-z,x,y' -'-z,1/2+x,1/2+y' -'1/2-z,x,1/2+y' -'1/2-z,1/2+x,y' -'y,-z,-x' -'y,1/2-z,1/2-x' -'1/2+y,-z,1/2-x' -'1/2+y,1/2-z,-x' -'-x,y,z' -'-x,1/2+y,1/2+z' -'1/2-x,y,1/2+z' -'1/2-x,1/2+y,z' -'z,-x,-y' -'z,1/2-x,1/2-y' -'1/2+z,-x,1/2-y' -'1/2+z,1/2-x,-y' -'-y,z,x' -'-y,1/2+z,1/2+x' -'1/2-y,z,1/2+x' -'1/2-y,1/2+z,x' -'x,-y,-z' -'x,1/2-y,1/2-z' -'1/2+x,-y,1/2-z' -'1/2+x,1/2-y,-z' -'-x,z,-y' -'-x,1/2+z,1/2-y' -'1/2-x,z,1/2-y' -'1/2-x,1/2+z,-y' -'z,-y,x' -'z,1/2-y,1/2+x' -'1/2+z,-y,1/2+x' -'1/2+z,1/2-y,x' -'-y,x,-z' -'-y,1/2+x,1/2-z' -'1/2-y,x,1/2-z' -'1/2-y,1/2+x,-z' -'x,-z,y' -'x,1/2-z,1/2+y' -'1/2+x,-z,1/2+y' -'1/2+x,1/2-z,y' -'-z,y,-x' -'-z,1/2+y,1/2-x' -'1/2-z,y,1/2-x' -'1/2-z,1/2+y,-x' -'y,-x,z' -'y,1/2-x,1/2+z' -'1/2+y,-x,1/2+z' -'1/2+y,1/2-x,z' -'-x,-z,y' -'-x,1/2-z,1/2+y' -'1/2-x,-z,1/2+y' -'1/2-x,1/2-z,y' -'z,y,-x' -'z,1/2+y,1/2-x' -'1/2+z,y,1/2-x' -'1/2+z,1/2+y,-x' -'-y,-x,z' -'-y,1/2-x,1/2+z' -'1/2-y,-x,1/2+z' -'1/2-y,1/2-x,z' -'x,z,-y' -'x,1/2+z,1/2-y' -'1/2+x,z,1/2-y' -'1/2+x,1/2+z,-y' -'-z,-y,x' -'-z,1/2-y,1/2+x' -'1/2-z,-y,1/2+x' -'1/2-z,1/2-y,x' -'y,x,-z' -'y,1/2+x,1/2-z' -'1/2+y,x,1/2-z' -'1/2+y,1/2+x,-z' -'-z,-x,-y' -'-z,1/2-x,1/2-y' -'1/2-z,-x,1/2-y' -'1/2-z,1/2-x,-y' -'y,z,x' -'y,1/2+z,1/2+x' -'1/2+y,z,1/2+x' -'1/2+y,1/2+z,x' -'-x,-y,-z' -'-x,1/2-y,1/2-z' -'1/2-x,-y,1/2-z' -'1/2-x,1/2-y,-z' -'z,x,y' -'z,1/2+x,1/2+y' -'1/2+z,x,1/2+y' -'1/2+z,1/2+x,y' -'-y,-z,-x' -'-y,1/2-z,1/2-x' -'1/2-y,-z,1/2-x' -'1/2-y,1/2-z,-x' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_Uiso_or_equiv -Na 0.00000 0.00000 0.00000 0.01849 -Cl 0.50000 0.50000 0.50000 0.01494 - diff --git a/jsmol/data/nank0104a.ccdc.cif b/jsmol/data/nank0104a.ccdc.cif deleted file mode 100644 index 22eb1ff..0000000 --- a/jsmol/data/nank0104a.ccdc.cif +++ /dev/null @@ -1,341 +0,0 @@ -################################################################### -# -# CIF created for deposition with Cambridge Crystallographic Data Centre -# -################################################################### -data_MCZ022 -_audit_creation_method cif4csd -_audit_creation_date 2006-05-01 -_journal_coden_Cambridge 1078 -_journal_year 2006 -_journal_name_full 'Private Communication' -_chemical_name_common nank0104a -_chemical_name_systematic Not_named -_chemical_formula_weight 317.80 -_chemical_compound_source ? -_chemical_formula_sum 'C18 H20 Cl N O2' -_chemical_formula_moiety 'C18 H20 N O2, Cl' -_chemical_absolute_configuration ? -_exptl_crystal_colour colorless -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 1.312 -_exptl_absorpt_coefficient_mu 0.244 -_exptl_absorpt_correction_T_max 0.9760 -_exptl_absorpt_correction_T_min 0.9129 -_exptl_absorpt_correction_type none -_exptl_crystal_F_000 2688 -_exptl_crystal_size_max 0.38 -_exptl_crystal_size_mid 0.16 -_exptl_crystal_size_min 0.1 -_cell_length_a 23.170(8) -_cell_length_b 28.588(9) -_cell_length_c 9.715(3) -_cell_angle_alpha 90.00 -_cell_angle_beta 90.00 -_cell_angle_gamma 90.00 -_cell_volume 6435(4) -_cell_formula_units_Z 16 -_symmetry_Int_Tables_number 43 -_symmetry_cell_setting Orthorhombic -_symmetry_space_group_name_H-M 'F d d 2' -_symmetry_space_group_name_Hall 'F 2 -2d' -_diffrn_ambient_temperature 100 -_diffrn_measurement_device '\k-geometry diffractometer' -_diffrn_radiation_type 'Mo K\a' -_diffrn_reflns_av_R_equivalents 0.1122 -_diffrn_reflns_av_sigmaI/netI 0.0844 -_diffrn_reflns_limit_h_max 30 -_diffrn_reflns_limit_h_min -29 -_diffrn_reflns_limit_k_max 36 -_diffrn_reflns_limit_k_min -37 -_diffrn_reflns_limit_l_max 12 -_diffrn_reflns_limit_l_min -12 -_diffrn_reflns_theta_full 28.30 -_diffrn_reflns_theta_max 28.30 -_diffrn_reflns_theta_min 2.26 -_diffrn_reflns_number 18663 -_diffrn_measured_fraction_theta_full 0.988 -_diffrn_measured_fraction_theta_max 0.988 -_refine_ls_R_factor_gt 0.0440 -_refine_ls_wR_factor_ref 0.1136 -_refine_ls_goodness_of_fit_ref 1.009 -_refine_ls_number_parameters 200 -_refine_ls_number_reflns 3874 -_refine_ls_abs_structure_Flack 0.06(7) -_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' -_reflns_number_gt 2952 -_reflns_number_total 3874 -_refine_special_details -; -Refinement of F^2^ against ALL reflections. The weighted R-factor wR and - goodness of fit S are based on F^2^, conventional R-factors R are based - on F, with F set to zero for negative F^2^. The threshold expression of - F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is - not relevant to the choice of reflections for refinement. R-factors based - on F^2^ are statistically about twice as large as those based on F, and R- - factors based on ALL data will be even larger. -; - -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 x,y,z - 2 -x,-y,z - 3 1/4-x,1/4+y,1/4+z - 4 3/4+x,3/4-y,1/4+z - 5 x,1/2+y,1/2+z - 6 -x,1/2-y,1/2+z - 7 1/4-x,3/4+y,3/4+z - 8 3/4+x,1/4-y,3/4+z - 9 1/2+x,y,1/2+z - 10 1/2-x,-y,1/2+z - 11 3/4-x,1/4+y,3/4+z - 12 1/4+x,3/4-y,3/4+z - 13 1/2+x,1/2+y,z - 14 1/2-x,1/2-y,z - 15 3/4-x,3/4+y,1/4+z - 16 1/4+x,1/4-y,1/4+z - - - - -loop_ -_atom_site_label -_atom_site_chemical_conn_number -_atom_site_type_symbol -_atom_site_occupancy -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -_atom_site_adp_type -_atom_site_attached_hydrogens -_atom_site_calc_attached_atom -_atom_site_calc_flag -_atom_site_constraints -_atom_site_description -_atom_site_disorder_assembly -_atom_site_disorder_group -_atom_site_refinement_flags -_atom_site_restraints -_atom_site_symmetry_multiplicity -Cl1 1 Cl 1 0.17261(3) 0.07037(2) 0.10652(7) 0.02233(16) Uani ? ? d ? ? . . . ? 1 -O2 2 O 1 0.05731(9) 0.24448(7) 0.1516(2) 0.0318(5) Uani ? ? d ? ? . . . ? 1 -H2 3 H 1 0.0742 0.2606 0.2116 0.048 Uiso ? ? calc ? ? . . R ? 1 -O3 4 O 1 0.12885(8) 0.19281(7) 0.1935(2) 0.0326(5) Uani ? ? d ? ? . . . ? 1 -N14 5 N 1 0.06474(10) 0.13018(8) 0.0154(2) 0.0210(5) Uani ? ? d ? ? . . . ? 1 -H14 6 H 1 0.0986 0.1211 0.0593 0.025 Uiso ? ? calc ? ? . . R ? 1 -C4 7 C 1 0.00597(13) 0.15956(10) 0.5143(3) 0.0298(7) Uani ? ? d ? ? . . . ? 1 -H4 8 H 1 0.0035 0.1705 0.6065 0.036 Uiso ? ? calc ? ? . . R ? 1 -C5 9 C 1 0.05327(12) 0.13372(11) 0.4720(3) 0.0287(7) Uani ? ? d ? ? . . . ? 1 -H5 10 H 1 0.0836 0.1273 0.5351 0.034 Uiso ? ? calc ? ? . . R ? 1 -C6 11 C 1 0.05670(11) 0.11725(10) 0.3383(3) 0.0259(6) Uani ? ? d ? ? . . . ? 1 -H6 12 H 1 0.0888 0.0988 0.3108 0.031 Uiso ? ? calc ? ? . . R ? 1 -C7 13 C 1 0.01358(11) 0.12749(9) 0.2447(3) 0.0209(6) Uani ? ? d ? ? . . . ? 1 -C8 14 C 1 -0.03384(12) 0.15370(10) 0.2878(3) 0.0238(6) Uani ? ? d ? ? . . . ? 1 -H8 15 H 1 -0.0638 0.1609 0.2246 0.029 Uiso ? ? calc ? ? . . R ? 1 -C9 16 C 1 -0.03745(13) 0.16935(10) 0.4223(3) 0.0278(6) Uani ? ? d ? ? . . . ? 1 -H9 17 H 1 -0.0701 0.1869 0.4512 0.033 Uiso ? ? calc ? ? . . R ? 1 -C10 18 C 1 0.01457(12) 0.11131(9) 0.0977(3) 0.0252(6) Uani ? ? d ? ? . . . ? 1 -H10 19 H 1 -0.0214 0.1234 0.0534 0.030 Uiso ? ? calc ? ? . . R ? 1 -C11 20 C 1 0.01667(13) 0.05985(9) 0.0697(3) 0.0283(7) Uani ? ? d ? ? . . . ? 1 -H11A 21 H 1 -0.0218 0.0455 0.0828 0.034 Uiso ? ? calc ? ? . . R ? 1 -H11B 22 H 1 0.0445 0.0442 0.1318 0.034 Uiso ? ? calc ? ? . . R ? 1 -C12 23 C 1 0.03624(13) 0.05567(10) -0.0816(3) 0.0287(6) Uani ? ? d ? ? . . . ? 1 -H12A 24 H 1 0.0660 0.0311 -0.0916 0.034 Uiso ? ? calc ? ? . . R ? 1 -H12B 25 H 1 0.0031 0.0478 -0.1418 0.034 Uiso ? ? calc ? ? . . R ? 1 -C13 26 C 1 0.06112(12) 0.10393(9) -0.1195(3) 0.0216(6) Uani ? ? d ? ? . . . ? 1 -H13A 27 H 1 0.0998 0.1007 -0.1616 0.026 Uiso ? ? calc ? ? . . R ? 1 -H13B 28 H 1 0.0354 0.1204 -0.1850 0.026 Uiso ? ? calc ? ? . . R ? 1 -C15 29 C 1 0.08681(11) 0.20632(9) 0.1290(3) 0.0229(6) Uani ? ? d ? ? . . . ? 1 -C16 30 C 1 0.06610(12) 0.18227(9) -0.0008(3) 0.0235(6) Uani ? ? d ? ? . . . ? 1 -H16 31 H 1 0.0258 0.1931 -0.0195 0.028 Uiso ? ? calc ? ? . . R ? 1 -C17 32 C 1 0.16238(11) 0.18805(9) -0.1269(3) 0.0266(6) Uani ? ? d ? ? . . . ? 1 -H17 33 H 1 0.1801 0.1699 -0.0568 0.032 Uiso ? ? calc ? ? . . R ? 1 -C18 34 C 1 0.19522(13) 0.20452(11) -0.2363(3) 0.0342(7) Uani ? ? d ? ? . . . ? 1 -H18 35 H 1 0.2353 0.1979 -0.2408 0.041 Uiso ? ? calc ? ? . . R ? 1 -C19 36 C 1 0.16944(13) 0.23037(11) -0.3375(3) 0.0338(7) Uani ? ? d ? ? . . . ? 1 -H19 37 H 1 0.1919 0.2414 -0.4127 0.041 Uiso ? ? calc ? ? . . R ? 1 -C20 38 C 1 0.11090(13) 0.24074(10) -0.3319(3) 0.0305(7) Uani ? ? d ? ? . . . ? 1 -H20 39 H 1 0.0933 0.2588 -0.4025 0.037 Uiso ? ? calc ? ? . . R ? 1 -C21 40 C 1 0.07861(12) 0.22456(9) -0.2228(3) 0.0242(6) Uani ? ? d ? ? . . . ? 1 -H21 41 H 1 0.0386 0.2316 -0.2183 0.029 Uiso ? ? calc ? ? . . R ? 1 -C22 42 C 1 0.10374(11) 0.19810(9) -0.1196(3) 0.0208(6) Uani ? ? d ? ? . . . ? 1 - - -loop_ - _atom_site_aniso_label - _atom_site_aniso_U_11 - _atom_site_aniso_U_22 - _atom_site_aniso_U_33 - _atom_site_aniso_U_23 - _atom_site_aniso_U_13 - _atom_site_aniso_U_12 -Cl1 0.0240(3) 0.0209(3) 0.0221(3) -0.0027(3) -0.0024(3) 0.0041(3) -O2 0.0408(12) 0.0255(12) 0.0290(12) -0.0065(9) 0.0007(9) 0.0033(9) -O3 0.0323(11) 0.0357(12) 0.0298(12) -0.0004(10) -0.0056(9) -0.0008(9) -N14 0.0290(13) 0.0163(11) 0.0178(12) -0.0015(9) 0.0032(9) -0.0038(9) -C4 0.0415(18) 0.0257(15) 0.0223(15) 0.0000(12) 0.0030(13) -0.0081(13) -C5 0.0272(16) 0.0357(18) 0.0231(15) 0.0048(13) -0.0014(12) -0.0012(13) -C6 0.0228(14) 0.0287(15) 0.0260(15) 0.0056(12) 0.0042(12) 0.0044(11) -C7 0.0280(15) 0.0155(13) 0.0193(13) 0.0016(11) 0.0071(11) -0.0043(10) -C8 0.0205(14) 0.0223(14) 0.0286(15) 0.0035(12) 0.0013(11) 0.0014(11) -C9 0.0323(16) 0.0214(15) 0.0297(15) -0.0001(12) 0.0106(13) 0.0013(12) -C10 0.0297(14) 0.0201(14) 0.0258(15) 0.0007(12) 0.0012(13) -0.0079(11) -C11 0.0386(17) 0.0192(14) 0.0273(16) 0.0010(11) 0.0001(12) -0.0074(12) -C12 0.0401(17) 0.0203(15) 0.0259(15) -0.0008(12) -0.0016(12) -0.0052(13) -C13 0.0287(14) 0.0198(13) 0.0164(14) -0.0047(10) -0.0018(11) -0.0023(11) -C15 0.0301(15) 0.0181(14) 0.0204(14) 0.0015(11) 0.0062(12) -0.0049(11) -C16 0.0333(15) 0.0147(13) 0.0225(14) -0.0013(11) 0.0008(12) -0.0017(11) -C17 0.0310(14) 0.0200(15) 0.0289(16) 0.0066(12) -0.0005(13) 0.0012(11) -C18 0.0267(15) 0.0292(16) 0.0466(19) 0.0015(14) 0.0132(14) 0.0026(12) -C19 0.049(2) 0.0242(16) 0.0286(16) 0.0019(13) 0.0168(14) -0.0026(14) -C20 0.0472(19) 0.0188(15) 0.0256(15) 0.0009(12) -0.0058(14) -0.0003(13) -C21 0.0253(14) 0.0180(14) 0.0292(16) -0.0024(12) -0.0026(12) -0.0016(11) -C22 0.0261(13) 0.0155(13) 0.0208(14) -0.0040(10) 0.0050(11) -0.0043(11) - - - - -loop_ - _geom_bond_atom_site_label_1 - _geom_bond_atom_site_label_2 - _geom_bond_distance - _geom_bond_site_symmetry_2 - _geom_bond_publ_flag -O2 C15 1.306(3) . ? -O2 H2 0.8400 . ? -O3 C15 1.221(3) . ? -N14 C16 1.498(3) . ? -N14 C10 1.511(3) . ? -N14 C13 1.512(3) . ? -N14 H14 0.9300 . ? -C4 C9 1.375(4) . ? -C4 C5 1.384(4) . ? -C4 H4 0.9500 . ? -C5 C6 1.384(4) . ? -C5 H5 0.9500 . ? -C6 C7 1.383(4) . ? -C6 H6 0.9500 . ? -C7 C8 1.395(4) . ? -C7 C10 1.501(4) . ? -C8 C9 1.383(4) . ? -C8 H8 0.9500 . ? -C9 H9 0.9500 . ? -C10 C11 1.497(4) . ? -C10 H10 1.0000 . ? -C11 C12 1.544(4) . ? -C11 H11A 0.9900 . ? -C11 H11B 0.9900 . ? -C12 C13 1.540(4) . ? -C12 H12A 0.9900 . ? -C12 H12B 0.9900 . ? -C13 H13A 0.9900 . ? -C13 H13B 0.9900 . ? -C15 C16 1.514(4) . ? -C16 C22 1.516(4) . ? -C16 H16 1.0000 . ? -C17 C18 1.389(4) . ? -C17 C22 1.391(4) . ? -C17 H17 0.9500 . ? -C18 C19 1.367(4) . ? -C18 H18 0.9500 . ? -C19 C20 1.390(4) . ? -C19 H19 0.9500 . ? -C20 C21 1.377(4) . ? -C20 H20 0.9500 . ? -C21 C22 1.384(4) . ? -C21 H21 0.9500 . ? - - - - -loop_ - _geom_angle_atom_site_label_1 - _geom_angle_atom_site_label_2 - _geom_angle_atom_site_label_3 - _geom_angle - _geom_angle_site_symmetry_1 - _geom_angle_site_symmetry_3 - _geom_angle_publ_flag -C15 O2 H2 109.5 . . ? -C16 N14 C10 115.3(2) . . ? -C16 N14 C13 113.79(19) . . ? -C10 N14 C13 103.82(19) . . ? -C16 N14 H14 107.9 . . ? -C10 N14 H14 107.9 . . ? -C13 N14 H14 107.9 . . ? -C9 C4 C5 119.7(3) . . ? -C9 C4 H4 120.2 . . ? -C5 C4 H4 120.2 . . ? -C6 C5 C4 120.4(3) . . ? -C6 C5 H5 119.8 . . ? -C4 C5 H5 119.8 . . ? -C7 C6 C5 120.3(3) . . ? -C7 C6 H6 119.9 . . ? -C5 C6 H6 119.9 . . ? -C6 C7 C8 119.0(2) . . ? -C6 C7 C10 123.4(2) . . ? -C8 C7 C10 117.6(3) . . ? -C9 C8 C7 120.4(3) . . ? -C9 C8 H8 119.8 . . ? -C7 C8 H8 119.8 . . ? -C4 C9 C8 120.3(3) . . ? -C4 C9 H9 119.9 . . ? -C8 C9 H9 119.9 . . ? -C11 C10 C7 118.4(2) . . ? -C11 C10 N14 103.3(2) . . ? -C7 C10 N14 113.9(2) . . ? -C11 C10 H10 106.8 . . ? -C7 C10 H10 106.8 . . ? -N14 C10 H10 106.8 . . ? -C10 C11 C12 105.0(2) . . ? -C10 C11 H11A 110.8 . . ? -C12 C11 H11A 110.8 . . ? -C10 C11 H11B 110.8 . . ? -C12 C11 H11B 110.8 . . ? -H11A C11 H11B 108.8 . . ? -C13 C12 C11 105.6(2) . . ? -C13 C12 H12A 110.6 . . ? -C11 C12 H12A 110.6 . . ? -C13 C12 H12B 110.6 . . ? -C11 C12 H12B 110.6 . . ? -H12A C12 H12B 108.8 . . ? -N14 C13 C12 105.0(2) . . ? -N14 C13 H13A 110.8 . . ? -C12 C13 H13A 110.8 . . ? -N14 C13 H13B 110.8 . . ? -C12 C13 H13B 110.8 . . ? -H13A C13 H13B 108.8 . . ? -O3 C15 O2 126.5(3) . . ? -O3 C15 C16 122.5(2) . . ? -O2 C15 C16 110.7(2) . . ? -N14 C16 C15 111.8(2) . . ? -N14 C16 C22 112.9(2) . . ? -C15 C16 C22 108.4(2) . . ? -N14 C16 H16 107.9 . . ? -C15 C16 H16 107.9 . . ? -C22 C16 H16 107.9 . . ? -C18 C17 C22 120.3(3) . . ? -C18 C17 H17 119.9 . . ? -C22 C17 H17 119.9 . . ? -C19 C18 C17 119.6(3) . . ? -C19 C18 H18 120.2 . . ? -C17 C18 H18 120.2 . . ? -C18 C19 C20 120.9(3) . . ? -C18 C19 H19 119.6 . . ? -C20 C19 H19 119.6 . . ? -C21 C20 C19 119.3(3) . . ? -C21 C20 H20 120.4 . . ? -C19 C20 H20 120.4 . . ? -C20 C21 C22 120.8(3) . . ? -C20 C21 H21 119.6 . . ? -C22 C21 H21 119.6 . . ? -C21 C22 C17 119.2(2) . . ? -C21 C22 C16 118.2(2) . . ? -C17 C22 C16 122.6(2) . . ? - - - - -#END \ No newline at end of file diff --git a/jsmol/data/nepheline.cif b/jsmol/data/nepheline.cif deleted file mode 100644 index 525db23..0000000 --- a/jsmol/data/nepheline.cif +++ /dev/null @@ -1,103 +0,0 @@ -data_global -_chemical_name_mineral 'Nepheline' -loop_ -_publ_author_name -'Kahlenberg V' -'Bohm H' -_journal_name_full "American Mineralogist" -_journal_volume 83 -_journal_year 1998 -_journal_page_first 631 -_journal_page_last 637 -_publ_section_title -; - Crystal structure of hexagonal trinepheline - A new synthetic NaAlSiO4 - modification -; -_chemical_formula_sum 'Si Al Na O4' -_cell_length_a 9.995 -_cell_length_b 9.995 -_cell_length_c 24.797 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 2145.336 -_exptl_crystal_density_diffrn 2.639 -_symmetry_space_group_name_H-M 'P 61' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - 'x-y,x,1/6+z' - '-y,x-y,1/3+z' - '-x,-y,1/2+z' - '-x+y,-x,2/3+z' - 'y,-x+y,5/6+z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Si1 0.20240 -0.69640 0.12790 -Si2 0.36370 -0.29770 -0.03740 -Si3 0.91220 -0.76360 -0.03500 -Si4 0.13340 -0.22180 0.13580 -All 0.32660 -0.90200 0.08640 -Al2 0.88070 -0.75440 0.09170 -Al3 0.81110 -0.29200 0.09540 -Al4 0.33080 -0.35480 0.09060 -Na1 0.02050 -0.43520 0.03560 -Na2 0.47350 -0.55790 0.03030 -Na3 0.51830 -0.44260 0.18640 -Na4 0.00430 -0.98510 0.02800 -O1 0.31370 -0.53710 0.09670 -O2 0.05840 -0.66370 -0.07410 -O3 0.02810 -0.72710 0.13620 -O4 0.27650 -0.68690 0.18690 -O5 0.05810 -0.24590 0.19500 -O6 0.19180 -0.84130 0.09550 -O7 0.68100 -0.46520 0.12640 -O8 0.86170 -0.94570 -0.03940 -O9 0.96000 -0.70960 0.02710 -O10 0.76960 -0.74130 -0.05070 -O11 0.17990 -0.35460 0.12620 -O12 0.51670 -0.75150 0.09180 -O13 0.28810 -0.05330 0.13030 -O14 0.30240 -0.32260 0.02390 -O15 0.00450 -0.24380 0.09200 -O16 0.82120 -0.62340 0.10860 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Si1 0.00600 0.00600 0.00700 0.00300 0.00100 0.00000 -Si2 0.00500 0.00700 0.01200 0.00300 0.00100 0.00200 -Si3 0.00400 0.00600 0.00800 0.00200 -0.00100 0.00000 -Si4 0.00700 0.00600 0.00700 0.00300 0.00000 -0.00100 -All 0.00700 0.00600 0.00800 0.00300 -0.00100 0.00000 -Al2 0.00600 0.00700 0.00800 0.00300 0.00000 -0.00100 -Al3 0.00600 0.00500 0.00900 0.00300 -0.00100 -0.00100 -Al4 0.00500 0.00500 0.00900 0.00200 0.00100 0.00200 -Na1 0.01800 0.01600 0.01800 0.01100 -0.00400 0.00000 -Na2 0.01600 0.02000 0.02200 0.00700 0.00700 -0.00200 -Na3 0.01900 0.02200 0.02800 0.00100 0.00600 -0.00800 -Na4 0.03600 0.04500 0.03700 0.01700 -0.01900 0.00000 -O1 0.01100 0.00600 0.02000 0.00300 0.00500 0.00400 -O2 0.00700 0.01600 0.01300 0.00600 0.00200 0.00400 -O3 0.00700 0.01400 0.01200 0.00600 -0.00100 -0.00100 -O4 0.01000 0.02200 0.00800 0.01000 -0.00100 -0.00200 -O5 0.01200 0.01600 0.01100 0.00000 0.00200 -0.00300 -O6 0.01000 0.00900 0.01600 0.00600 -0.00200 -0.00500 -O7 0.01100 0.00700 0.02900 0.00400 0.00700 0.00600 -O8 0.01100 0.00600 0.02000 0.00300 -0.00700 -0.00200 -O9 0.01500 0.01400 0.00800 0.00100 0.00100 0.00000 -O10 0.01600 0.02200 0.03600 0.01500 -0.00500 -0.00100 -O11 0.00900 0.00900 0.01700 0.00500 0.00300 0.00200 -O12 0.00700 0.01400 0.01500 0.00000 -0.00200 0.00200 -O13 0.00900 0.00600 0.01100 0.00100 -0.00300 0.00200 -O14 0.01900 0.02600 0.01000 0.01300 0.00300 0.00600 -O15 0.00600 0.01200 0.01100 0.00500 -0.00100 -0.00100 -O16 0.00700 0.00700 0.03000 0.00400 0.00400 0.00000 diff --git a/jsmol/data/nmr_assigned.jdx b/jsmol/data/nmr_assigned.jdx deleted file mode 100644 index 783767a..0000000 --- a/jsmol/data/nmr_assigned.jdx +++ /dev/null @@ -1,1377 +0,0 @@ -##TITLE=2-propanol $$ Begin of the link block -##JCAMP-DX=5.00 $$ ACD/SpecManager v 12.01 -##ORIGIN= -##OWNER= -##DATA TYPE=LINK -##BLOCKS=4 -##TITLE=2-propanol $$ Begin of the structure block 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255197 204761 111241 78145 68798 55332 --5 50437 41452 41640 36424 40304 35590 34164 27953 30234 25573 26429 21314 --8.5 22833 23503 21663 16822 17901 16428 18827 10993 14170 8660 9843 12083 --12 13800 11164 13922 12864 20382 11289 10923 8012 9985 5076 7899 645-107 --15.8-663 5396 2353 5088 3405 5507-3615-3800-7412-714 1296-4759-7419 4849 --19.9 9309 12316 8418 763 1804 5428 2561 3095 1223 1978-1510-1733-5479 --23.7-2302-2377 241-3293-145-3164-1239-2244 1223-2053-1031-4297-1192-1335 --27.8-455-1479 4174 1318 2946-98-1910-5286-520-3996-934-3073 3459 2100 --31.9 3192 1507 2280-832 1523-74 2940 1136 1738-1207 824-1267-561-2476 --36-2477-4920-557-1233 1407 845 2041-827 3303 1930 4239 1296 6821 4377 --40.1 4665 721 1914-620 12 41-2456-3476-880-2392 916-134 59-1840-1623-1566 --44.7 1596-858-35-2483 98-1563-212-2685-1136-2215-961-1482-1846-944 2503 --49.1-308 231-2188 2143-874 1862-3627-350-2895-950-3421-1410-3373 607-1687 --53.5 679-3641-2166-3848-1201-3388-916-2966-1221-1897-64-4130-66-1050 236 --57.9-1067 3525-1186 5747 9943 22099 20706 17787 7242 4448-1137-389-2942 --61.7 92-3172-1005-2871 573-2166 1690-2433-220-4765-1003-4261 652-1624 --65.8-2133-4152-1751-3891 2861-98 952-2173-59-4114-365-1142 373-1761-234 --70.2-435 2254-1911-307-4468-2336-3196-307-343 2489 546 3000 69 1738-863 --74.6 1249-2028 127-2571 2692 16 1634-1337 1884-1340 2965 728 3026 27-149 --78.9-1949 391-641 2394-1546 724-2351-1112-2761 1947-2130 880 501 2437 --83-848 2850-862 2027-1755-201-1960 2649-700 1157-1802 1967 187 2699-572 --87.4-104-1893 317-1148 490-2056 2296-2273 1047-1663-153-2756-1040-2377 --91.5 1457-1078 760-2033 2766-721 1800 947 1194-2319 775-192 881-2282 170 --95.9-1495 3608 1065 3498-421 2407-554 914-1915 1224-2209 1483-659 263 --100-2260 1231-1502 278-1232 21-2401 1156-1222 22-2970 761-1349-243-1390 --104.4 2693 555 2709-125-350-2135 1758-2952-598-556 3556-519 2245-1556 --108.5 1539 649 3196-2659 509-1092 1162-2347 504-269 2213-450 1623-626 --112.6 1840-476 1145-1897-54-1183-3-115 959-1422 516-2100 2535 534 4755 --116.9 316 297-2318 214-1585 556-2107 297-325 3935-1622-712-2642 550-948 --121.3 85-2919-1353-2412 1836-295 2595-183 1206 989 1545-3082 208-563 170 --125.7-1525 1251-364 3688 618-190-1843 1286-795 1549-2476 160-1960 1898 --129.8-1839 1205-1175 963-2117 1178-1208 1198-231 2229-728 750-1447 1929 --133.9-1456 2714-896 1032-2351 1058-1137-646-2988-892-2084-899-1512 2825 --138 349-179-3124-724-1874 2087-2293 1899 1109 2841-1565 1192-2650 1484 --142.1-582 3254 693 3808 2042 4231 886 2618 1267 4231 2698 5271 1670 1838 --146.2-1255-456-2506 1711-2064-1209-2230-886-3139 2306-1485 934-2020-1461 --150.3-4041-1360-6805-4927-6422-841-229 3260 2050 2097 462 3082-1125 2558 --154.4-1475 1113-972 2369-1667-1424-2560 1437-1122 1854 4181 8614 2736 --158.2-354-3241-1442-3109-884-3649 186-2271 300-2994 2316 724 3002 1345 --162.2 3723 2169 5303 3587 593-8070 271 2555 270-893 1569-1433 2014-2168 --166.3 65-3988-904-3323 1362-883-539-3767-2900-5653-4550-8274-362-5834 --170.4-4056-1691 4510-1775 2105 929 2131-4226-299-2674 294-2736 1346-1942 --174.5-1598-5685-5320-9889 7479 40850 25163-8701 4757 1821 4563 1912 2961 --178.3 2195 2713-117 2957-908 1415 1538 1174-2556 350-3460-4384-11369-1456 --182.4-6093-3829-816 5343 1634 6980 3219 3487 842 93-2354 1872-325 1962 --186.5-1102 1785 1088 4678 5534 3754-7712-865 4259 4114 2172 2862-129 2413 --190.6 943 1182-1224 893-3883-3017-4677-214-3302-244-3535-1143-506 6809 --194.7 5515 3468-2142 2573-2024-602-4375-1469-3025-155-541 1385-1342 2241 --198.8-1759 1831-39 2886-800 112-6972-3095-4664-164-1271 1054-1809 1707 --202.9-2635-160-887 2161-348 2809-2178 340-1385 611-779 4521 750 3833 3436 --207.3 4659 1594 1902-488 85-46 2949 663 3110-2163 1304-2183 1225-2318 --211.4-106-909 1607-390 275-3405-1495-2500-96-3207 884-3031 718-1378-262 --215.7-1697 1034-810 2223-587-111-1851 1873-525 2030-1448-343-2254 627 --219.8-1557 3432 278 1663-496 1330-2151 1897-685 2292-73 2042-1080 1159 --223.9-2589 575-914 1368 69 1976-481 1736-582 340-1724 691-667 1940-1971 --228.3 2314 385 1872-559-195-1326 861-1884-655-3614 673-2838 926-1097 1605 --232.7-703-1130-3452 2102-1049-379-233 664-670 1196-460 699-2746-129-874 --237.1 3392 1235 2713-692 918-776 2379-450 1326-1462 994 1156 2101-611 --241.2 2665-1119 2474-1683 2907 436 3245-496 2138-2489-519-4317 117-1127 --245.3 1427-3114 985-2852-125-1391 99-1930-450-3717 538-2543 1062-2490 --249.3-284-2585 1762 1447 3050 1424 834-2297 2765 944 2638-402 2482-34 --253.4 250-1809 1361-1593 59-2641 693-741 82-495 517-2181-768-727 803-851 --258.1 730-3785 2481 452 3437-667 2485 518 1470 430 3536-1205 2868-1628 --262.2 1151-1708 2579-669 36-2621 1121-3099-523-2202 494-2452-301-909 2468 --266.6-420-817-3680-1284-1299-831-2630-890-1301 2446 1492 1910-363 3116 --270.7 410 3472 823 1526-851 798-3027 964-1735 2181 242 1658 231 1939-423 --275.1 542-1766-6-2117 269-1335 1307-2 2149-1760 1272-1727 1286 295 892 --279.5-236 2149-558 1242-2045 1565-968-181-1230 988-34 2551-383 2224-1367 --283.8 356-3927 42-1090-28-3144 1902-1302 627-2412 2220-748 254-635 1392 --288.2-818 1389-1135 1410-1494 1508-137 1316-2204 712-1675 72-2744 1627 --292.3-86 3149 290 2706-1890-311-2379 1410-1768 706-2439 1215-3124-924 --296.4-1230 1888-1040-511-1488 2513-1132 3000-543 2125-1530 752-1243 2961 --300.5 1134 2490-1161 945-799 886-1102 263-1976 2173-565 2230 1571 3293 --304.6-1269 849-382 1699-1184-156-1438 1698-812 415-1984 1094-1017 921 --308.7-890 1973-1019 1059-2351 649-335 1359-2098 900-1758 183-1240 1379 --312.8-3267 425-253 548-2040-351-1558 1626-1071 539-1705 293-2473-617-1625 --317.2 1245-2111 128-2432 911-311 3817-218 2173 808 1726-594 930-1656 2566 --321.5 1265 987-2687-698-2893 2723 468 2985-1220 1720-1546 2368 306 1542 --325.6-502 2112-280 972-1841 1525-1709 2731-340 1515 1108 1491-1622 1658 --329.7-1232 2946-789 510-2949 25-4662-2099-1317 260-3201-1342-2578 414 --333.8-1665 1488-283 2227 560 1319-824 1127 336 1237-3665-1438-2242 1338 --337.9-659 1353-2455 723-765 3519-1247-257-1718-111-247 765-108 1478 1024 --342.3 5114 1809 3722-2122 140-1985 227-3338-445-1438 719-391 1617 595 --346.4 833-169 682-1587 1447-1435 187-701 3639-784 1127-2030 756-990-64 --350.8-1444 14-2161 2013-1493-1572-2517 2006-973 1931-3197 832-2567 1113 --354.9-334 2880-665 2962-651 208-1175 1366-571 1847-1786 2989-480 218-2340 --359.3 1949-873 209-2013 1386-1164 710-2041 1245-1668 2124-827 1435-1266 --363.3 2870-989 640-804 1022-515 3395-677 2220-995 1990-1296 362-1540 2950 --367.7 882 853-809 1657-1548-811-1488 1812-1544 217-1160 1285-1885 1272 --371.8-1021 2451-596 448-1909 1922-825-869-2858-1665-3555-921-2989 632 --375.9-1320 2626-692 2112-549 1351-2084 1353-2105 804-1057 1986 610 490 --380-761 2907-755 889-2443 322-185 1564 521 2913-603 571-2514 1180-682 --384.4 1043-3840-254-2100 1266 1730 3225-1281-663-2736 1163 457 2589-1168 --388.5 883-1617 1615-671 813-732 1595-1538 1876-147 2001 1197 3015-589 --392.6 751-101 1021-3944-296-1937 273-2453 419-1544 2183-764 320-1314 763 --397-2098 1929-343 3498 465 2121-1027 1666-668 3620-15 934-1856 305-1872 --401.3 2810-568 2211-1399 24-549 2249-1134 383 931-82-3040 94-395 1000 --405.7-653 646-3348-523-4227 786-2436-137-3002-2377-2018 583-2980 746-1014 --410.1 1917-572 143-1946 1454-2367 750-985 2439-1425 2666 776 1389 793 --414.2 2131-958 2741 214 2550-311 2324-817 808-1073 58-1482 935-550 1251 --418.6-750 4001 864 2206-1228 2966 412 1155-1233 1817-1300 528-1598-398 --422.7-3199 115-2341 1209 18 1645-2780 36-972-411-3319 690-1489 1855-880 --427.1 277-2822 344-1506 2965 321 2101-1229 596-785 2752-111 1317 163 2857 --431.4-941 482-2171 453-3027 1636-1033 358-2824 556-921 2062-178 1008-2669 --435.8 1056-1398 486-2254 1441-1903 2080-488 677-1245 1086-1335-13-1428 --439.9 978-1174 1268-658 316-1345 1042 357 2019 1007 2415-1412 1628-55 --444 3239-67 2143-1787 860-1777-362-2118 717-1561-354-4497-907-2280 1873 --448.4-152 1596-484 2380 761 1843-915-226-2171 283-1687 1551-737-71-3188 --452.8 74-1283 2550-1146 647-956 1935-2548 915-415 1627-1074 372-1630 296 --457.2-3483-254-249-24-2471 751-1315 3225-656 1849 1025 2610 175 3114 573 --461.6 1557-1071 1234-1302 1597-843 2129-102 1275-716 2638 1234 3664-83 --465.6 1495-2011 1666 975 1167-733 1259-2523-929-1633-419-1388 429-1982 --469.7 865-712 919-2280 1693-1372-11-1818 5059 1485 579-2045 1764-580 754 --474.1-1877 307 460 2019-509-136-1221-31-880-914-3857-2311-7103-3734 298 --478.5 3672-4410 2802-27 4207 2116 2658 678 1862-1705-244-2764 638 535 --482.6 2794-2420 121-4393-5485-4984 6353 5652 34-1444 2817 1331 2537-1068 --486.7 1086-1096-2132-3545-769-2528 726-3161-158-2410 1098-2535-535 5562 --490.8 7254-3484 1756-396 2657 1922 3532-100 2255-1000 1364-214 161-1606 --494.9 1173-1422-188-2633-42-1733 3337 1600-219-1721 735-307 1760-1894 --499 182-2392 973-2704-830-2950-905-2928-22-2545 495 46 1780-890 2034-2190 --503.6 1509 533 3019-798 3361 812 1366-1386 1282-2317 680-2727-2302-2487 --507.7 838-309 3408 752 1911 685 3188-1115 3283 1608 2374 491 3069-247 --511.8-1077-624 2073 185 2276-1930 1024-1061-690-2989 410-1784 880-1453 --515.9 1491-1444 2796 1120 1109-2119 529-665 1815-2257-572-3045-1014-2523 --520 1298-769 1403-2490 802-2737 1814-1107 1639 151 2724-1874-1425-2126 --524.1 786-858 1075-2220 1324-2739 429-473 2498-1227-240-2405 1694-1759 --528.2 1416-1641 361-1311 896-1690 930-76 2882-314 2272-122 1149-564 1255 --532.6-865 922-274 1083-1517 1936-488 1927-995 4011-518 1746-2184 990-2274 --537-194-2490 114-1647 1314 61 1313-1519 1446-2095 103-1784 320-1689-67 --541.4-2108 365-2115 1060-2055 747-686 1742-541 2787 859 2871-1720-461 --545.4-2739 1779 1352 1782-1638-4-450 1932-986 1789-567 2455-663 1150-1387 --549.8 1527-1266 288-2348 1291 255 1922-1057 1200-1273 3140 935 1261-1582 --553.9 949-2420 1095-1412-92-1387 1285-1573 339-1481 1113-1785 1685-804 --558 210-922 1423-150 2681-622 2048-1864-551-1066 1608-1406-178-2882 1239 --562.4-1146 1412-1252 1881-2365 1115 68 828-687 823-1247 1367-1810 1067 --566.5-2700 1211-974 362-2080 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TYPE= LINK -##BLOCKS=6 -##ORIGIN= Department of Chemistry, UWI, JAMAICA -##OWNER= public domain -##TITLE= GC simulation of Pimento Oil -##JCAMP-DX= 4.24 $$home made -##DATA TYPE= GAS CHROMATOGRAPH -##BLOCK ID =1 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= public domain -##$MODELS= -##$PEAKS= - - - - - - - -##XUNITS= TIME -##YUNITS= ARBITRARY UNITS -##XFACTOR= 1 -##YFACTOR= 1 -##FIRSTX= 0 -##LASTX= 250 -##NPOINTS= 24 -##FIRSTY= 0 -##PEAK TABLE= (XY..XY) -0,0 18,32 22,8 25,12 29,63 34,14 38,18 41,86 46,27 51,65 54,40 85,17 89,63 -93,400 99,23 103,131 108,18 111,27 115,43 120,18 124,10 170,400 200,400 250,0 -##END= $$ end of GC trace -##TITLE= cineole -##JCAMP-DX= 5 $$home made -##DATA TYPE= MASS SPECTRUM -##DATA CLASS= PEAK TABLE -##BLOCK ID=2 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= Robert Lancashire -##$URL= http://wwwchem.uwimona.edu.jm/spectra -##SPECTROMETER/DATA SYSTEM= Finnigan -##$MODELS= - - -cineole -RL 3D - Structure written by MMmdl. - 29 30 0 0 1 0 999 V2000 - 0.7768 0.1871 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1.5439 H 0 0 0 0 0 0 - 2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 - 1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 13 1 0 0 0 - 1 14 1 0 0 0 - 1 6 1 0 0 0 - 2 4 1 0 0 0 - 2 5 1 0 0 0 - 2 26 1 0 0 0 - 3 4 1 0 0 0 - 3 12 1 0 0 0 - 3 17 1 0 0 0 - 3 9 1 0 0 0 - 4 15 1 0 0 0 - 4 16 1 0 0 0 - 5 7 1 0 0 0 - 5 8 1 0 0 0 - 5 11 1 0 0 0 - 6 21 1 0 0 0 - 6 9 1 0 0 0 - 6 25 1 0 0 0 - 7 27 1 0 0 0 - 7 28 1 0 0 0 - 7 29 1 0 0 0 - 8 18 1 0 0 0 - 8 19 1 0 0 0 - 8 20 1 0 0 0 - 9 10 1 0 0 0 - 9 11 1 0 0 0 - 10 22 1 0 0 0 - 10 23 1 0 0 0 - 10 24 1 0 0 0 -M END - - -cineole molecular ion -RL 3D - Structure written by MMmdl. - 29 30 0 0 1 0 999 V2000 - 0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 - -0.3098 -0.6541 -1.0699 C 0 0 2 0 0 0 - -1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 - -1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 - 0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 - 1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 - 1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 - -0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 - 0.0980 1.5105 0.2802 C 0 0 2 0 0 0 - 0.3655 2.7294 1.1689 C 0 0 0 0 0 0 - 0.3212 0.3370 1.0737 O 0 0 0 0 0 0 - -1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 - 1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 - 0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 - -2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 - -1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 - -2.0442 1.4472 0.6435 H 0 0 0 0 0 0 - -1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 - -0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 - -1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 - 2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 - 1.3895 2.7226 1.5426 H 0 0 0 0 0 0 - 0.2140 3.6602 0.6222 H 0 0 0 0 0 0 - -0.2990 2.7358 2.0330 H 0 0 0 0 0 0 - 0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 - -0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 - 1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 - 2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 - 1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 13 1 0 0 0 - 1 14 1 0 0 0 - 1 6 1 0 0 0 - 2 4 1 0 0 0 - 2 5 1 0 0 0 - 2 26 1 0 0 0 - 3 4 1 0 0 0 - 3 12 1 0 0 0 - 3 17 1 0 0 0 - 3 9 1 0 0 0 - 4 15 1 0 0 0 - 4 16 1 0 0 0 - 5 7 1 0 0 0 - 5 8 1 0 0 0 - 5 11 1 0 0 0 - 6 21 1 0 0 0 - 6 9 1 0 0 0 - 6 25 1 0 0 0 - 7 27 1 0 0 0 - 7 28 1 0 0 0 - 7 29 1 0 0 0 - 8 18 1 0 0 0 - 8 19 1 0 0 0 - 8 20 1 0 0 0 - 9 10 1 0 0 0 - 9 11 1 0 0 0 - 10 22 1 0 0 0 - 10 23 1 0 0 0 - 10 24 1 0 0 0 -M END -$$$$ -cineole fragment 2 -RL 3D - Structure written by MMmdl. - 29 30 0 0 1 0 999 V2000 - 0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 - -0.3098 -0.6541 -1.0699 C 0 0 2 0 0 0 - -1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 - -1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 - 0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 - 1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 - 1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 - -0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 - 0.0980 1.5105 0.2802 C 0 0 2 0 0 0 - 0.3655 2.7294 1.1689 C 0 0 0 0 0 0 - 0.3212 0.3370 1.0737 O 0 0 0 0 0 0 - -1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 - 1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 - 0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 - -2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 - -1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 - -2.0442 1.4472 0.6435 H 0 0 0 0 0 0 - -1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 - -0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 - -1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 - 2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 - 1.3895 2.7226 1.5426 H 0 0 0 0 0 0 - 0.2140 3.6602 0.6222 H 0 0 0 0 0 0 - -0.2990 2.7358 2.0330 H 0 0 0 0 0 0 - 0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 - -0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 - 1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 - 2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 - 1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 13 1 0 0 0 - 1 14 1 0 0 0 - 1 6 1 0 0 0 - 2 4 1 0 0 0 - 2 5 1 0 0 0 - 2 26 1 0 0 0 - 3 4 1 0 0 0 - 3 12 1 0 0 0 - 3 17 1 0 0 0 - 3 9 1 0 0 0 - 4 15 1 0 0 0 - 4 16 1 0 0 0 - 5 7 1 0 0 0 - 5 8 1 0 0 0 - 5 11 1 0 0 0 - 6 21 1 0 0 0 - 6 9 1 0 0 0 - 6 25 1 0 0 0 - 7 27 1 0 0 0 - 7 28 1 0 0 0 - 7 29 1 0 0 0 - 8 18 1 0 0 0 - 8 19 1 0 0 0 - 8 20 1 0 0 0 - 9 10 1 0 0 0 - 9 11 1 0 0 0 - 10 22 1 0 0 0 - 10 23 1 0 0 0 - 10 24 1 0 0 0 -M END - - -##$PEAKS= - - - - -##INSTRUMENTAL PARAMETERS= LOW RESOLUTION -##.SPECTROMETER TYPE= TRAP -##.INLET= GC -##.IONIZATION MODE= EI+ -##XUNITS= m/z -##YUNITS= relative abundance -##XFACTOR= 1 -##YFACTOR= 1 -##FIRSTX= 0 -##LASTX= 154 -##NPOINTS= 19 -##FIRSTY= 0 -##PEAK TABLE= (XY..XY) -0,0 41,316 43,1000 53,110 55,267 67,225 68,115 69,193 71,204 81,310 83,115 84,113 -93,233 95,104 108,171 111,124 139,149 153,14 154,45 -##END= $$ end of cineole -##TITLE= beta-caryophyllene -##JCAMP-DX= 4.24 $$home made -##DATA TYPE= MASS SPECTRUM -##DATA CLASS= PEAK TABLE -##BLOCK ID=3 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= Robert Lancashire -##$URL= http://wwwchem.uwimona.edu.jm/spectra -##SPECTROMETER/DATA SYSTEM= Finnigan -##$MODELS= - - -caryoph -RL 3D - Structure written by MMmdl. - 39 40 0 0 1 0 999 V2000 - -0.9033 -0.0257 0.8888 C 0 0 2 0 0 0 - -0.6443 1.3360 0.1910 C 0 0 2 0 0 0 - 0.7064 2.0797 0.3321 C 0 0 0 0 0 0 - 1.8551 1.5874 -0.5733 C 0 0 0 0 0 0 - 2.8337 -0.2306 0.9529 C 0 0 0 0 0 0 - 1.2988 -2.2242 -0.8220 C 0 0 0 0 0 0 - 0.1486 -2.3197 0.2084 C 0 0 0 0 0 0 - -0.9555 -1.2810 -0.0036 C 0 0 0 0 0 0 - -2.2711 0.5032 1.3318 C 0 0 0 0 0 0 - -1.8644 1.9339 0.9471 C 0 0 0 0 0 0 - -1.5592 2.8361 2.1481 C 0 0 0 0 0 0 - -2.8658 2.6879 0.0720 C 0 0 0 0 0 0 - 2.1317 0.1196 -0.3495 C 0 0 0 0 0 0 - 1.5643 -0.7796 -1.1691 C 0 0 0 0 0 0 - -1.8957 -1.4836 -0.9444 C 0 0 0 0 0 0 - 0.5449 -2.2134 1.2189 H 0 0 0 0 0 0 - -0.2857 -3.3196 0.1699 H 0 0 0 0 0 0 - 2.1978 -2.7153 -0.4503 H 0 0 0 0 0 0 - 1.0235 -2.7412 -1.7419 H 0 0 0 0 0 0 - 2.1877 -0.0274 1.8065 H 0 0 0 0 0 0 - 3.7397 0.3657 1.0619 H 0 0 0 0 0 0 - 3.1267 -1.2782 0.9962 H 0 0 0 0 0 0 - 2.7639 2.1592 -0.3835 H 0 0 0 0 0 0 - 1.5961 1.7651 -1.6179 H 0 0 0 0 0 0 - 1.0405 2.0406 1.3687 H 0 0 0 0 0 0 - 0.5529 3.1384 0.1220 H 0 0 0 0 0 0 - -0.9083 1.2405 -0.8643 H 0 0 0 0 0 0 - -0.2581 -0.1598 1.7579 H 0 0 0 0 0 0 - -2.4572 0.3648 2.3977 H 0 0 0 0 0 0 - -3.1256 0.1406 0.7629 H 0 0 0 0 0 0 - -3.7788 2.9263 0.6188 H 0 0 0 0 0 0 - -3.1590 2.0990 -0.7978 H 0 0 0 0 0 0 - -2.4471 3.6234 -0.3002 H 0 0 0 0 0 0 - -1.1328 3.7912 1.8398 H 0 0 0 0 0 0 - -0.8512 2.3688 2.8331 H 0 0 0 0 0 0 - -2.4600 3.0527 2.7234 H 0 0 0 0 0 0 - 1.0047 -0.4165 -2.0195 H 0 0 0 0 0 0 - -2.6732 -0.7629 -1.1444 H 0 0 0 0 0 0 - -1.8857 -2.3766 -1.5512 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 8 1 0 0 0 - 1 9 1 0 0 0 - 1 28 1 0 0 0 - 2 3 1 0 0 0 - 2 27 1 0 0 0 - 2 10 1 0 0 0 - 3 4 1 0 0 0 - 3 25 1 0 0 0 - 3 26 1 0 0 0 - 4 23 1 0 0 0 - 4 24 1 0 0 0 - 4 13 1 0 0 0 - 5 20 1 0 0 0 - 5 21 1 0 0 0 - 5 22 1 0 0 0 - 5 13 1 0 0 0 - 6 7 1 0 0 0 - 6 18 1 0 0 0 - 6 19 1 0 0 0 - 6 14 1 0 0 0 - 7 8 1 0 0 0 - 7 16 1 0 0 0 - 7 17 1 0 0 0 - 8 15 2 0 0 0 - 9 10 1 0 0 0 - 9 29 1 0 0 0 - 9 30 1 0 0 0 - 10 11 1 0 0 0 - 10 12 1 0 0 0 - 11 34 1 0 0 0 - 11 35 1 0 0 0 - 11 36 1 0 0 0 - 12 31 1 0 0 0 - 12 32 1 0 0 0 - 12 33 1 0 0 0 - 13 14 2 0 0 0 - 14 37 1 0 0 0 - 15 38 1 0 0 0 - 15 39 1 0 0 0 -M END - - -caryoph -RL 3D - Structure written by MMmdl. - 39 40 0 0 1 0 999 V2000 - -0.9033 -0.0257 0.8888 C 0 0 2 0 0 0 - -0.6443 1.3360 0.1910 C 0 0 2 0 0 0 - 0.7064 2.0797 0.3321 C 0 0 0 0 0 0 - 1.8551 1.5874 -0.5733 C 0 0 0 0 0 0 - 2.8337 -0.2306 0.9529 C 0 0 0 0 0 0 - 1.2988 -2.2242 -0.8220 C 0 0 0 0 0 0 - 0.1486 -2.3197 0.2084 C 0 0 0 0 0 0 - -0.9555 -1.2810 -0.0036 C 0 0 0 0 0 0 - -2.2711 0.5032 1.3318 C 0 0 0 0 0 0 - -1.8644 1.9339 0.9471 C 0 0 0 0 0 0 - -1.5592 2.8361 2.1481 C 0 0 0 0 0 0 - -2.8658 2.6879 0.0720 C 0 0 0 0 0 0 - 2.1317 0.1196 -0.3495 C 0 0 0 0 0 0 - 1.5643 -0.7796 -1.1691 C 0 0 0 0 0 0 - -1.8957 -1.4836 -0.9444 C 0 0 0 0 0 0 - 0.5449 -2.2134 1.2189 H 0 0 0 0 0 0 - -0.2857 -3.3196 0.1699 H 0 0 0 0 0 0 - 2.1978 -2.7153 -0.4503 H 0 0 0 0 0 0 - 1.0235 -2.7412 -1.7419 H 0 0 0 0 0 0 - 2.1877 -0.0274 1.8065 H 0 0 0 0 0 0 - 3.7397 0.3657 1.0619 H 0 0 0 0 0 0 - 3.1267 -1.2782 0.9962 H 0 0 0 0 0 0 - 2.7639 2.1592 -0.3835 H 0 0 0 0 0 0 - 1.5961 1.7651 -1.6179 H 0 0 0 0 0 0 - 1.0405 2.0406 1.3687 H 0 0 0 0 0 0 - 0.5529 3.1384 0.1220 H 0 0 0 0 0 0 - -0.9083 1.2405 -0.8643 H 0 0 0 0 0 0 - -0.2581 -0.1598 1.7579 H 0 0 0 0 0 0 - -2.4572 0.3648 2.3977 H 0 0 0 0 0 0 - -3.1256 0.1406 0.7629 H 0 0 0 0 0 0 - -3.7788 2.9263 0.6188 H 0 0 0 0 0 0 - -3.1590 2.0990 -0.7978 H 0 0 0 0 0 0 - -2.4471 3.6234 -0.3002 H 0 0 0 0 0 0 - -1.1328 3.7912 1.8398 H 0 0 0 0 0 0 - -0.8512 2.3688 2.8331 H 0 0 0 0 0 0 - -2.4600 3.0527 2.7234 H 0 0 0 0 0 0 - 1.0047 -0.4165 -2.0195 H 0 0 0 0 0 0 - -2.6732 -0.7629 -1.1444 H 0 0 0 0 0 0 - -1.8857 -2.3766 -1.5512 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 8 1 0 0 0 - 1 9 1 0 0 0 - 1 28 1 0 0 0 - 2 3 1 0 0 0 - 2 27 1 0 0 0 - 2 10 1 0 0 0 - 3 4 1 0 0 0 - 3 25 1 0 0 0 - 3 26 1 0 0 0 - 4 23 1 0 0 0 - 4 24 1 0 0 0 - 4 13 1 0 0 0 - 5 20 1 0 0 0 - 5 21 1 0 0 0 - 5 22 1 0 0 0 - 5 13 1 0 0 0 - 6 7 1 0 0 0 - 6 18 1 0 0 0 - 6 19 1 0 0 0 - 6 14 1 0 0 0 - 7 8 1 0 0 0 - 7 16 1 0 0 0 - 7 17 1 0 0 0 - 8 15 2 0 0 0 - 9 10 1 0 0 0 - 9 29 1 0 0 0 - 9 30 1 0 0 0 - 10 11 1 0 0 0 - 10 12 1 0 0 0 - 11 34 1 0 0 0 - 11 35 1 0 0 0 - 11 36 1 0 0 0 - 12 31 1 0 0 0 - 12 32 1 0 0 0 - 12 33 1 0 0 0 - 13 14 2 0 0 0 - 14 37 1 0 0 0 - 15 38 1 0 0 0 - 15 39 1 0 0 0 -M END - - -##$PEAKS= - - - -##INSTRUMENTAL PARAMETERS= LOW RESOLUTION -##.SPECTROMETER TYPE= TRAP -##.INLET= GC -##.IONIZATION MODE= EI+ -##XUNITS= M/Z -##YUNITS= relative abundance -##XFACTOR= 1 -##YFACTOR= 1 -##FIRSTX= 0 -##LASTX= 204 -##NPOINTS= 28 -##FIRSTY= 0 -##PEAK TABLE= (XY..XY) -0,0 -41,1000 43,134 51,140 53,230 55,221 65,168 67,356 69,350 77,326 78,135 79,504 -81,216 91,658 92,100 93,420 105,394 106,147 107,234 119,176 120,144 133,344 -147,146 161,114 162,40 175,40 189,93 204,33 -##END= $$ end of beta-caryopholene -##TITLE= terpineol -##JCAMP-DX= 5 $$home made -##DATA TYPE= MASS SPECTRUM -##DATA CLASS= PEAK TABLE -##BLOCK ID= 4 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= Robert Lancashire -##$URL= http://wwwchem.uwimona.edu.jm/spectra -##SPECTROMETER/DATA SYSTEM= Finnigan -##$MODELS= - - -alpha-terpineol -RL 3D - Structure written by MMmdl. - 29 29 0 0 1 0 999 V2000 - 0.8567 0.1443 0.6790 C 0 0 0 0 0 0 - -0.2029 -0.7516 -0.0064 C 0 0 2 0 0 0 - -1.4571 0.0893 -0.3309 C 0 0 0 0 0 0 - -1.1340 1.2637 -1.2728 C 0 0 0 0 0 0 - 0.3349 3.3542 -1.5371 C 0 0 0 0 0 0 - -1.9772 1.9554 -1.2903 H 0 0 0 0 0 0 - -1.0033 0.9009 -2.2929 H 0 0 0 0 0 0 - -1.8765 0.4873 0.5933 H 0 0 0 0 0 0 - -2.2379 -0.5263 -0.7786 H 0 0 0 0 0 0 - 0.2249 -1.0473 -0.9661 H 0 0 0 0 0 0 - 0.6048 0.3215 1.7239 H 0 0 0 0 0 0 - 1.8288 -0.3483 0.6661 H 0 0 0 0 0 0 - 1.2669 3.8212 -1.2171 H 0 0 0 0 0 0 - 0.7497 -2.9131 1.0054 C 0 0 0 0 0 0 - 0.3683 3.2376 -2.6206 H 0 0 0 0 0 0 - -0.4846 4.0294 -1.2895 H 0 0 0 0 0 0 - 1.4361 -2.4290 1.7001 H 0 0 0 0 0 0 - 0.4997 -3.8848 1.4338 H 0 0 0 0 0 0 - 1.2922 -3.0925 0.0769 H 0 0 0 0 0 0 - 0.1281 2.0100 -0.8706 C 0 0 0 0 0 0 - 1.0088 1.4994 0.0094 C 0 0 0 0 0 0 - 1.8864 2.0679 0.2826 H 0 0 0 0 0 0 - -0.5115 -2.0633 0.7762 C 0 0 0 0 0 0 - -1.3611 -2.8540 -0.0256 O 0 0 0 0 0 0 - -1.2583 -1.8408 2.1031 C 0 0 0 0 0 0 - -1.4692 -2.7902 2.5965 H 0 0 0 0 0 0 - -0.6782 -1.2379 2.8005 H 0 0 0 0 0 0 - -2.2173 -1.3457 1.9523 H 0 0 0 0 0 0 - -0.9672 -2.9567 -0.8785 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 11 1 0 0 0 - 1 12 1 0 0 0 - 1 21 1 0 0 0 - 2 3 1 0 0 0 - 2 10 1 0 0 0 - 2 23 1 0 0 0 - 3 4 1 0 0 0 - 3 8 1 0 0 0 - 3 9 1 0 0 0 - 4 6 1 0 0 0 - 4 7 1 0 0 0 - 4 20 1 0 0 0 - 5 13 1 0 0 0 - 5 15 1 0 0 0 - 5 16 1 0 0 0 - 5 20 1 0 0 0 - 14 17 1 0 0 0 - 14 18 1 0 0 0 - 14 19 1 0 0 0 - 14 23 1 0 0 0 - 20 21 2 0 0 0 - 21 22 1 0 0 0 - 23 24 1 0 0 0 - 23 25 1 0 0 0 - 24 29 1 0 0 0 - 25 26 1 0 0 0 - 25 27 1 0 0 0 - 25 28 1 0 0 0 -M END - - -alpha-terpineol -RL 3D - Structure written by MMmdl. - 29 29 0 0 1 0 999 V2000 - 0.8567 0.1443 0.6790 C 0 0 0 0 0 0 - -0.2029 -0.7516 -0.0064 C 0 0 2 0 0 0 - -1.4571 0.0893 -0.3309 C 0 0 0 0 0 0 - -1.1340 1.2637 -1.2728 C 0 0 0 0 0 0 - 0.3349 3.3542 -1.5371 C 0 0 0 0 0 0 - -1.9772 1.9554 -1.2903 H 0 0 0 0 0 0 - -1.0033 0.9009 -2.2929 H 0 0 0 0 0 0 - -1.8765 0.4873 0.5933 H 0 0 0 0 0 0 - -2.2379 -0.5263 -0.7786 H 0 0 0 0 0 0 - 0.2249 -1.0473 -0.9661 H 0 0 0 0 0 0 - 0.6048 0.3215 1.7239 H 0 0 0 0 0 0 - 1.8288 -0.3483 0.6661 H 0 0 0 0 0 0 - 1.2669 3.8212 -1.2171 H 0 0 0 0 0 0 - 0.7497 -2.9131 1.0054 C 0 0 0 0 0 0 - 0.3683 3.2376 -2.6206 H 0 0 0 0 0 0 - -0.4846 4.0294 -1.2895 H 0 0 0 0 0 0 - 1.4361 -2.4290 1.7001 H 0 0 0 0 0 0 - 0.4997 -3.8848 1.4338 H 0 0 0 0 0 0 - 1.2922 -3.0925 0.0769 H 0 0 0 0 0 0 - 0.1281 2.0100 -0.8706 C 0 0 0 0 0 0 - 1.0088 1.4994 0.0094 C 0 0 0 0 0 0 - 1.8864 2.0679 0.2826 H 0 0 0 0 0 0 - -0.5115 -2.0633 0.7762 C 0 0 0 0 0 0 - -1.3611 -2.8540 -0.0256 O 0 0 0 0 0 0 - -1.2583 -1.8408 2.1031 C 0 0 0 0 0 0 - -1.4692 -2.7902 2.5965 H 0 0 0 0 0 0 - -0.6782 -1.2379 2.8005 H 0 0 0 0 0 0 - -2.2173 -1.3457 1.9523 H 0 0 0 0 0 0 - -0.9672 -2.9567 -0.8785 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 11 1 0 0 0 - 1 12 1 0 0 0 - 1 21 1 0 0 0 - 2 3 1 0 0 0 - 2 10 1 0 0 0 - 2 23 1 0 0 0 - 3 4 1 0 0 0 - 3 8 1 0 0 0 - 3 9 1 0 0 0 - 4 6 1 0 0 0 - 4 7 1 0 0 0 - 4 20 1 0 0 0 - 5 13 1 0 0 0 - 5 15 1 0 0 0 - 5 16 1 0 0 0 - 5 20 1 0 0 0 - 14 17 1 0 0 0 - 14 18 1 0 0 0 - 14 19 1 0 0 0 - 14 23 1 0 0 0 - 20 21 2 0 0 0 - 21 22 1 0 0 0 - 23 24 1 0 0 0 - 23 25 1 0 0 0 - 24 29 1 0 0 0 - 25 26 1 0 0 0 - 25 27 1 0 0 0 - 25 28 1 0 0 0 -M END - - - -##$PEAKS= - - - -##INSTRUMENTAL PARAMETERS= LOW RESOLUTION -##.SPECTROMETER TYPE= TRAP -##.INLET= GC -##.IONIZATION MODE= EI+ -##XUNITS= m/z -##YUNITS= relative abundance -##XFACTOR= 1 -##YFACTOR= 1 -##FIRSTX= 0 -##LASTX= 154 -##NPOINTS= 25 -##FIRSTY= 0 -##MAXY= 1000 -##MINY= 0 -##PEAK TABLE= (XY..XY) -0,0 -41,723 42,144 43,1000 51,100 53,164 55,378 65,111 67,356 68,152 69,259 71,985 -77,229 79,133 81,319 83,100 91,252 92,157 93,633 95,147 111,384 136,97 137,86 -139,37 154,56 -##END= $$ end of terpineol -##TITLE= methyleugenol -##JCAMP-DX= 5 $$home made -##DATA TYPE= MASS SPECTRUM -##DATA CLASS= PEAK TABLE -BLOCK ID=5 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= Robert Lancashire -##$URL= http://wwwchem.uwimona.edu.jm/spectra -##SPECTROMETER/DATA SYSTEM= Finnigan -##$MODELS= - - -meeugenol -RL 3D - Structure written by MMmdl. - 27 27 0 0 1 0 999 V2000 - -1.1340 0.8300 -0.5270 C 0 0 0 0 0 0 - 0.2230 0.8836 -0.8553 C 0 0 0 0 0 0 - 1.1637 0.0972 -0.1786 C 0 0 0 0 0 0 - 0.7193 -0.7449 0.8466 C 0 0 0 0 0 0 - -0.6354 -0.8120 1.1717 C 0 0 0 0 0 0 - -1.5710 -0.0395 0.4813 C 0 0 0 0 0 0 - -1.9832 1.6444 -1.2182 O 0 0 0 0 0 0 - 2.6308 0.1718 -0.5293 C 0 0 0 0 0 0 - -2.8822 -0.1681 0.8379 O 0 0 0 0 0 0 - 3.3929 1.1262 0.3535 C 0 0 0 0 0 0 - -3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0 - -2.5293 2.7202 -0.4691 C 0 0 0 0 0 0 - 4.3697 0.7728 1.1974 C 0 0 0 0 0 0 - 0.5525 1.5669 -1.6552 H 0 0 0 0 0 0 - 1.4434 -1.3629 1.4038 H 0 0 0 0 0 0 - -0.9736 -1.4857 1.9764 H 0 0 0 0 0 0 - 3.0755 -0.8469 -0.4647 H 0 0 0 0 0 0 - 2.7511 0.4895 -1.5897 H 0 0 0 0 0 0 - 3.0846 2.1852 0.2967 H 0 0 0 0 0 0 - 4.8749 1.5250 1.8260 H 0 0 0 0 0 0 - 4.6950 -0.2760 1.2925 H 0 0 0 0 0 0 - -1.7189 3.3550 -0.0519 H 0 0 0 0 0 0 - -3.1678 2.3509 0.3597 H 0 0 0 0 0 0 - -3.1563 3.3483 -1.1356 H 0 0 0 0 0 0 - -4.7460 -0.8755 0.2801 H 0 0 0 0 0 0 - -3.8116 -0.0937 -1.0399 H 0 0 0 0 0 0 - -3.3483 -1.7419 -0.4518 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 6 2 0 0 0 - 1 7 1 0 0 0 - 2 3 2 0 0 0 - 2 14 1 0 0 0 - 3 4 1 0 0 0 - 3 8 1 0 0 0 - 4 5 2 0 0 0 - 4 15 1 0 0 0 - 5 6 1 0 0 0 - 5 16 1 0 0 0 - 6 9 1 0 0 0 - 7 12 1 0 0 0 - 8 10 1 0 0 0 - 8 17 1 0 0 0 - 8 18 1 0 0 0 - 9 11 1 0 0 0 - 10 19 1 0 0 0 - 10 13 2 0 0 0 - 11 25 1 0 0 0 - 11 26 1 0 0 0 - 11 27 1 0 0 0 - 12 22 1 0 0 0 - 12 23 1 0 0 0 - 12 24 1 0 0 0 - 13 20 1 0 0 0 - 13 21 1 0 0 0 -M END - - -meeugenol -RL 3D - Structure written by MMmdl. - 27 27 0 0 1 0 999 V2000 - -1.1340 0.8300 -0.5270 C 0 0 0 0 0 0 - 0.2230 0.8836 -0.8553 C 0 0 0 0 0 0 - 1.1637 0.0972 -0.1786 C 0 0 0 0 0 0 - 0.7193 -0.7449 0.8466 C 0 0 0 0 0 0 - -0.6354 -0.8120 1.1717 C 0 0 0 0 0 0 - -1.5710 -0.0395 0.4813 C 0 0 0 0 0 0 - -1.9832 1.6444 -1.2182 O 0 0 0 0 0 0 - 2.6308 0.1718 -0.5293 C 0 0 0 0 0 0 - -2.8822 -0.1681 0.8379 O 0 0 0 0 0 0 - 3.3929 1.1262 0.3535 C 0 0 0 0 0 0 - -3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0 - -2.5293 2.7202 -0.4691 C 0 0 0 0 0 0 - 4.3697 0.7728 1.1974 C 0 0 0 0 0 0 - 0.5525 1.5669 -1.6552 H 0 0 0 0 0 0 - 1.4434 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-##BLOCK ID=6 -##ORIGIN= UWI, Mona, JAMAICA -##OWNER= Robert Lancashire -##$REF URL=http://wwwchem.uwimona.edu.jm/lectures/spices.html -##SPECTROMETER/DATA SYSTEM= Finnigan -##$MODELS= - - -eugenol -RL - created with ArgusLab version 4.0.1 - 24 24 0 0 0 0 0 0 0 0 0 V2000 - 19.8494 -5.4306 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1049 -5.9291 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2336 -7.2788 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1306 -8.1368 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8904 -7.6328 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7442 -6.2904 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2725 -9.5720 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8752 -10.4380 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5495 -10.0149 -1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2469 -4.0376 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7605 -4.0966 -0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2594 -5.1686 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2173 -7.6569 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7671 -5.9032 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 - 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19.2614 -9.9856 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9105 -9.6468 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2541 -3.5781 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4377 -3.3278 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1178 -4.3654 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 1 6 4 0 0 0 0 - 1 11 1 0 0 0 0 - 2 3 4 0 0 0 0 - 2 12 1 0 0 0 0 - 3 4 4 0 0 0 0 - 3 13 1 0 0 0 0 - 4 5 4 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 4 0 0 0 0 - 5 18 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 19 1 0 0 0 0 -M END - - -##$PEAKS= - - - -##INSTRUMENTAL PARAMETERS= LOW RESOLUTION -##.SPECTROMETER TYPE= TRAP -##.INLET= GC -##.IONIZATION MODE= EI+ -##XUNITS= m/z -##YUNITS= relative abundance -##XFACTOR= 1 -##YFACTOR= 1 -##FIRSTX= 0 -##LASTX= 200 -##NPOINTS= 24 -##FIRSTY= 0 -##PEAK TABLE= (XY..XY) -0,0 41,98 51,109 55,238 65,105 77,237 78,128 79,115 91,191 103,255 -104,219 105,139 121,188 122,101 131,204 132,148 133,197 137,112 149,260 -164,1000 165,110 166,11 175,9 200,0 -##END= $$ end of eugenol -##END= $$ end of file diff --git a/jsmol/data/pp2.pse b/jsmol/data/pp2.pse deleted file mode 100644 index df7670d..0000000 Binary files a/jsmol/data/pp2.pse and /dev/null differ diff --git a/jsmol/data/quartz.cif b/jsmol/data/quartz.cif deleted file mode 100644 index f7ff76b..0000000 --- a/jsmol/data/quartz.cif +++ /dev/null @@ -1,52 +0,0 @@ - -data_global -_chemical_name Quartz -loop_ -_publ_author_name -'Levien L' -'Prewitt C T' -'Weidner D J' -_journal_name_full "American Mineralogist" -_journal_volume 65 -_journal_year 1980 -_journal_page_first 920 -_journal_page_last 930 -_publ_section_title -; - Structure and elastic properties of quartz at pressure - P = 1 atm -; -_chemical_formula_sum 'Si O2' -_cell_length_a 4.916 -_cell_length_b 4.916 -_cell_length_c 5.4054 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 113.131 -_symmetry_space_group_name_H-M 'P 32 2 1' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - 'y,x,2/3-z' - '-y,x-y,2/3+z' - '-x,-x+y,1/3-z' - '-x+y,-x,1/3+z' - 'x-y,-y,-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Si 0.46970 0.00000 0.00000 -O 0.41350 0.26690 0.11910 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Si 0.00854 0.00716 0.00725 0.00358 -0.00001 -0.00002 -O 0.01745 0.01322 0.01229 0.00973 -0.00291 -0.00408 diff --git a/jsmol/data/rabe.phonon b/jsmol/data/rabe.phonon deleted file mode 100644 index 33e2696..0000000 --- a/jsmol/data/rabe.phonon +++ /dev/null @@ -1,17 +0,0 @@ - BEGIN header - Number of ions 4 - Number of branches 12 - Number of wavevectors 450 - Frequencies in cm-1 - IR intensities in (D/A)**2/amu - Raman intensities in A**4 - Unit cell vectors (A) - 1.236492 -2.141668 0.000000 - 1.236492 2.141668 0.000000 - 0.000000 0.000000 6.710000 - Fractional Co-ordinates - 1 0.000000 0.000000 0.250000 C 12.010700 - 2 0.000000 0.000000 0.750000 C 12.010700 - 3 0.333333 0.666667 0.250000 C 12.010700 - 4 0.666667 0.333333 0.750000 C 12.010700 - END header diff --git a/jsmol/data/rabe.spt b/jsmol/data/rabe.spt deleted file mode 100644 index b091fe6..0000000 --- a/jsmol/data/rabe.spt +++ /dev/null @@ -1,242 +0,0 @@ - -// Emily Rabe, Bob Hanson, St. Olaf College Independent Study in Materials Science -// 3:04 PM 3/14/2013 - -var a1, a2, a3, pt0, pt1; - - -n = 6//prompt("What is n?", 6) -m = 4//prompt("What is m?", 4) - -function getN() { - n = prompt("What do you want for n?", 6) -} - -function getM() { - m = prompt("What do you want for m?", 4) -} - - -set zoomlarge false - -watchWrap = false//(prompt("Watch it wrap?", "no") != "no") - - -function doLoad() { - load $SCRIPT_PATH$/rabe.phonon 1 {20 20 1} - delete {molecule != 1} - - - center @1 - - //moveto /* time, axisAngle */ 0.0 { -503 863 49 5.4} /* zoom, translation */ 717.7 -31.61 6.47 /* center, rotationRadius */ {0.0 0.0 1.6775} 50.295048 /* navigation center, translation, depth */ {0.0 0.0 0.0} -32.276844 7.033482 0.0; - //save coord c0 - - unitcell off - axes off - -} - -function getVectorsAndOrigin() { - var a = {1/1 0 0} - var b = {0 1/1 0} - a1 = a + b - a2 = b - a3 = cross(a1, a2) - - var v = @85.xyz - @3.xyz - pt0 = @1.xyz + v - pt1 = pt0 -} - -function drawa1a2() { - //draw pt0 @pt0 - draw a1 vector @pt0 @a1 - draw a2 vector @pt0 @a2 - color $a1 red - color $a2 blue - zoomto @pt0 500 -} - -function drawComponent1() { - var pt = pt0 - hide $a1 - for (var i = 0; i < n; i++) { - var id = "va1_"+i - draw ID @id vector @pt @a1 color red - color $@id red - pt += a1 - } - pt1 = pt - zoomto /2 -} - -function drawComponent2() { - var pt = pt1 - hide $a2 - for (var i = 0; i < m; i++) { - var id = "va2_"+i - draw ID @id vector @pt @a2 color blue - color $@id blue - pt += a2 - } - zoomto /1.5 -} - -function getVnm() { - return a1 * n + a2 * m -} - -function drawVnm() { - var vnm = getVnm() / 10 - var pt = pt0 - var id; - for (var i = 0; i < 9; i++) { - id = "vc_"+i - pt2 = pt + vnm - draw ID @id @pt @pt2 color yellow - pt = pt2 - } - id = "vc" - draw ID @id vector @pt @vnm color yellow -} - -function hideNM() { - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - var c = 1.0 * vnm + 3 - display x <= c - rotateselected @pt0 @v @{ang} - translateselected @{pt0} - zoomto {visible} 0 -} - -function makeTube(f) { - if (!f) f = 0.0 - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - movePoints({*}, v, ang, vnm, f) - moveComponents(v, ang, vnm, f) - center {*} - zoomto *4 -} - -function movePoints(atoms, v, ang, vnm, f) { - select {atoms} - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - for (a in {selected}) { wrap(a, vnm, f) } - rotateselected @pt0 @v @{ang} - translateselected @{pt0} -} - -function moveComponents(v, ang, vnm, f) { - var pt = pt0 - hide $a1 - hide $a2 - var np = 20 - var a = {hidden}[1][2] - var a11 = a1*n/np - draw delete - for (var i = 0; i < np; i++) { - var id = "va1_"+i - var ptX1 = pt - var ptX2 = pt + a11 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color red - color $@id red - pt += a11 - } - var a22 = a2*m/np - for (var i = 0; i < np; i++) { - var id = "va2_"+i - var ptX1 = pt - var ptX2 = pt + a22 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color blue - color $@id blue - pt += a22 - } - var v2 = getVnm() / np - var pt = pt0 - for (var i = 0; i < np; i++) { - id = "vc_"+i - var ptX1 = pt - var ptX2 = pt + v2 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color yellow - color $@id yellow - pt += v2 - } -} - -function wrap(a, vnm, f) { - if (!f) f = 0.0 - // at this point, an atom at {0 0 0} is at pt0 - // and the x coord of an atom is along vnm - var c = 1.0 * vnm + f - var pi = 3.1415926 - vnm = point(c, 0, 0) - var r = c / (2.0 * pi) - var theta = 360.0 * a.x / c - a.x = r * sin(theta) - a.z = r * (1 - cos(theta)) -} - -function showTitle() { - set echo top center - var s = "n = "+n+" m = " + m - echo @s -} - - -doLoad() -getVectorsAndOrigin() -drawa1a2() -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - - -/* - -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - -if (watchWrap) { -set zshade off - save coord c - for (var i = 20; i >= 0; i = i - 2) { - restore coord c - makeTube(1.0 * i) - refresh - } -} else { - makeTube() -} -*/ - -set zshade -set zshadepower 5 -set zslab 50 - diff --git a/jsmol/data/rabe0.spt b/jsmol/data/rabe0.spt deleted file mode 100644 index 39f8640..0000000 --- a/jsmol/data/rabe0.spt +++ /dev/null @@ -1,135 +0,0 @@ -// Emily Rabe, Bob Hanson, St. Olaf College Independent Study in Materials Science -// 3:04 PM 3/14/2013 - -n = 6//prompt("What is n?", 6) -m = 4//prompt("What is m?", 4) - -watchWrap = false//(prompt("Watch it wrap?", "no") != "no") - - -function doLoad() { - load $SCRIPT_PATH$/rabe.phonon 1 {20 20 1} - delete {molecule != 1} - - - center @1 - - //moveto /* time, axisAngle */ 0.0 { -503 863 49 5.4} /* zoom, translation */ 717.7 -31.61 6.47 /* center, rotationRadius */ {0.0 0.0 1.6775} 50.295048 /* navigation center, translation, depth */ {0.0 0.0 0.0} -32.276844 7.033482 0.0; - //save coord c0 - - unitcell off - axes off - -} - -function getVectorsAndOrigin() { - var a = {1/1 0 0} - var b = {0 1/1 0} - a1 = a + b - a2 = b - a3 = cross(a1, a2) - - var v = @85.xyz - @3.xyz - pt0 = @1.xyz + v -} - -function drawa1a2() { - draw pt0 @pt0 - draw a1 vector @pt0 @a1 color red - draw a2 vector @pt0 @a2 color blue -} - -function getVnm(n,m) { - return a1 * n + a2 * m -} - -function drawNM(n, m) { - var vnm = getVnm(n,m) - draw nm vector @pt0 @vnm -} - -function hideNM(n, m) { - var vnm = getVnm(n, m) - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - var c = 1.0 * vnm + 3 - display x <= c - rotateselected @pt0 @v @{ang} - translateselected @{pt0} -} - -function makeTube(n, m, f) { - if (!f) f = 0.0 - var vnm = getVnm(n, m) - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - for (a in {*}) { wrap(a, vnm, f) } - rotateselected @pt0 @v @{ang} - translateselected @{pt0} - center {*} - zoomto 0.0 {*} 0 - -} - -function wrap(a, vnm, f) { - if (!f) f = 0.0 - // at this point, an atom at {0 0 0} is at pt0 - // and the x coord of an atom is along vnm - var c = 1.0 * vnm + f - var pi = 3.1415926 - vnm = point(c, 0, 0) - var r = c / (2.0 * pi) - var theta = 360.0 * a.x / c - a.x = r * sin(theta) - a.z = r * (1 - cos(theta)) -} - -function showTitle() { - set echo top center - var s = "n = "+n+" m = " + m - echo @s -} - - -//n = 6; -//m = 6; - -doLoad() -getVectorsAndOrigin() -drawa1a2() - -/** - * -drawComponents() - -//drawNM(n, m) -hideNM(n,m) -//zoomto {*} 0 -//moveto /* time, axisAngle */ 0.0 { -770 -637 18 72.98} /* zoom, translation */ 139.15 0.0 0.0 /* center, rotationRadius */ {5.474593 -8.446764 6.263901} 54.30246 /* navigation center, translation, depth */ {0.0 0.0 0.0} 3.5305676 3.0557625 0.0; - -//moveto /* time, axisAngle */ 1.0 { -954 -250 -167 84.02} /* zoom, translation */ 167.78 0.0 0.0 /* center, rotationRadius */ {10.260521 -11.638438 6.002546} 55.93603 /* navigation center, translation, depth */ {0.0 0.0 0.0} -6.5541353 11.526319 0.0; - -if (watchWrap) { -set zshade off - save coord c - for (var i = 20; i >= 0; i = i - 2) { - restore coord c - makeTube(n, m, 1.0 * i) - refresh - } -} else { - makeTube(n, m) -} - -set zshade -set zshadepower 5 - - - - diff --git a/jsmol/data/rabe1.spt b/jsmol/data/rabe1.spt deleted file mode 100644 index 17fabfd..0000000 --- a/jsmol/data/rabe1.spt +++ /dev/null @@ -1,258 +0,0 @@ -// Emily Rabe, Bob Hanson, St. Olaf College Independent Study in Materials Science -// 3:04 PM 3/14/2013 - -set zoomlarge false -set defaultDrawArrowScale 1.0 -color background black -needSetup = false - -If (done) { -quit -} - -n = 6//prompt("What is n?", 6) -m = 4//prompt("What is m?", 4) - -function getN() { - n = prompt("What do you want for n?", 6) -} - -function getM() { - m = prompt("What do you want for m?", 4) -} - - -watchWrap = false//(prompt("Watch it wrap?", "no") != "no") - - -function doLoad() { - load $SCRIPT_PATH$/rabe.phonon 1 {20 20 1} - delete {molecule != 1} - center @1 - - //moveto /* time, axisAngle */ 0.0 { -503 863 49 5.4} /* zoom, translation */ 717.7 -31.61 6.47 /* center, rotationRadius */ {0.0 0.0 1.6775} 50.295048 /* navigation center, translation, depth */ {0.0 0.0 0.0} -32.276844 7.033482 0.0; - //save coord c0 - - unitcell off - axes off - -} - -function getVectorsAndOrigin() { - var a = {1/1 0 0} - var b = {0 1/1 0} - a1 = a + b - a2 = b - a3 = cross(a1, a2) - - var v = @85.xyz - @3.xyz - pt0 = @1.xyz + v - pt1 = pt0 -} - -function drawa1a2() { - //draw pt0 @pt0 - draw a1 vector @pt0 @a1 - draw a2 vector @pt0 @a2 - color $a1 red - color $a2 white - zoomto @pt0 500 -} - -function drawComponent1() { - var pt = pt0 - hide $a1 - for (var i = 0; i < n; i++) { - id = "va1_"+i - draw ID @id vector @pt @a1 color red - color $@id red - pt += a1 - } - pt1 = pt - //zoomto /2 - zoomto @pt /2 -} - -function drawComponent2() { - var pt = pt1 - hide $a2 - for (var i = 0; i < m; i++) { - id = "va2_"+i - draw ID @id vector @pt @a2 color white - color $@id white - pt += a2 - } - // zoomto /1.5 - delay 1.0 -} - -function getVnm() { - return a1 * n + a2 * m -} - -function drawVnm() { - var vnm = getVnm() / 10 - var pt = pt0 - for (var i = 0; i < 9; i++) { - id = "vc_"+i - pt2 = pt + vnm - draw ID @id @pt @pt2 color yellow - pt = pt2 - } - id = "vc" - draw ID @id vector @pt @vnm color yellow - needsetup=false - delay 1.0 - hideNM() -} - -function hideNM() { - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - var c = 1.0 * vnm + 3 - display x <= c - rotateselected @pt0 @v @{ang} - translateselected @{pt0} - zoomto {visible} 0 -} - -function setup() { - doLoad() - getVectorsAndOrigin() - drawa1a2() - drawComponent1() - drawComponent2() - drawVnm() -} - -function makeTube(f) { - if (!f) f = 0.0 - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - movePoints({*}, v, ang, vnm, f) - moveComponents(v, ang, vnm, f) - center {*} - zoomto *4 - needsetup=true -} - -function movePoints(atoms, v, ang, vnm, f) { - select {atoms} - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - for (a in {selected}) { wrap(a, vnm, f) } - rotateselected @pt0 @v @{ang} - translateselected @{pt0} -} - -function moveComponents(v, ang, vnm, f) { - var pt = pt0 - hide $a1 - hide $a2 - var np = 20 - var a = {hidden}[1][2] - var a11 = a1*n/np - draw delete - for (var i = 0; i < np; i++) { - id = "va1_"+i - var ptX1 = pt - var ptX2 = pt + a11 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - -print "id1=" + id + " a=" + a; - - movePoints(a, v, ang, vnm, f) - -print "id2=" + id + " a=" + a; - - draw ID @id @{a[1]} @{a[2]} color red - color $@id red - pt += a11 - } - var a22 = a2*m/np - for (var i = 0; i < np; i++) { - id = "va2_"+i - var ptX1 = pt - var ptX2 = pt + a22 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color blue - color $@id blue - pt += a22 - } - var v2 = getVnm() / np - var pt = pt0 - for (var i = 0; i < np; i++) { - id = "vc_"+i - var ptX1 = pt - var ptX2 = pt + v2 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color yellow - color $@id yellow - pt += v2 - } -} - -function wrap(a, vnm, f) { - if (!f) f = 0.0 - // at this point, an atom at {0 0 0} is at pt0 - // and the x coord of an atom is along vnm - var c = 1.0 * vnm + f - var pi = 3.1415926 - vnm = point(c, 0, 0) - var r = c / (2.0 * pi) - var theta = 360.0 * a.x / c - a.x = r * sin(theta) - a.z = r * (1 - cos(theta)) -} - -function showTitle() { - set echo top center - var s = "n = "+n+" m = " + m - echo @s -} - - -doLoad() -getVectorsAndOrigin() -drawa1a2() - - -/* - -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - -if (watchWrap) { -set zshade off - save coord c - for (var i = 20; i >= 0; i = i - 2) { - restore coord c - makeTube(1.0 * i) - refresh - } -} else { - makeTube() -} -*/ - -set zshade -set zshadepower 5 - - -done=true - diff --git a/jsmol/data/rabe2.spt b/jsmol/data/rabe2.spt deleted file mode 100644 index 9e01d9a..0000000 --- a/jsmol/data/rabe2.spt +++ /dev/null @@ -1,239 +0,0 @@ -// Emily Rabe, Bob Hanson, St. Olaf College Independent Study in Materials Science -// 3:04 PM 3/14/2013 - -n = 4//prompt("What is n?", 6) -m = 4//prompt("What is m?", 4) - -function getN() { - n = prompt("What do you want for n?", 6) -} - -function getM() { - m = prompt("What do you want for m?", 4) -} - - -set zoomlarge false - -watchWrap = false//(prompt("Watch it wrap?", "no") != "no") - - -function doLoad() { - load $SCRIPT_PATH$/rabe.phonon 1 {20 20 1} - delete {molecule != 1} - - - center @1 - - //moveto /* time, axisAngle */ 0.0 { -503 863 49 5.4} /* zoom, translation */ 717.7 -31.61 6.47 /* center, rotationRadius */ {0.0 0.0 1.6775} 50.295048 /* navigation center, translation, depth */ {0.0 0.0 0.0} -32.276844 7.033482 0.0; - //save coord c0 - - unitcell off - axes off - -} - -function getVectorsAndOrigin() { - var a = {1/1 0 0} - var b = {0 1/1 0} - a1 = a + b - a2 = b - a3 = cross(a1, a2) - - var v = @85.xyz - @3.xyz - pt0 = @1.xyz + v - pt1 = pt0 -} - -function drawa1a2() { - //draw pt0 @pt0 - draw a1 vector @pt0 @a1 - draw a2 vector @pt0 @a2 - color $a1 red - color $a2 blue - zoomto @pt0 500 -} - -function drawComponent1() { - var pt = pt0 - hide $a1 - for (var i = 0; i < n; i++) { - id = "va1_"+i - draw ID @id vector @pt @a1 color red - color $@id red - pt += a1 - } - pt1 = pt - zoomto /2 -} - -function drawComponent2() { - var pt = pt1 - hide $a2 - for (var i = 0; i < m; i++) { - id = "va2_"+i - draw ID @id vector @pt @a2 color blue - color $@id blue - pt += a2 - } - zoomto /1.5 -} - -function getVnm() { - return a1 * n + a2 * m -} - -function drawVnm() { - var vnm = getVnm() / 10 - var pt = pt0 - for (var i = 0; i < 9; i++) { - id = "vc_"+i - pt2 = pt + vnm - draw ID @id @pt @pt2 color yellow - pt = pt2 - } - id = "vc" - draw ID @id vector @pt @vnm color yellow -} - -function hideNM() { - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - var c = 1.0 * vnm + 3 - display x <= c - rotateselected @pt0 @v @{ang} - translateselected @{pt0} - zoomto {visible} 0 -} - -function makeTube(f) { - if (!f) f = 0.0 - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - movePoints({*}, v, ang, vnm, f) - moveComponents(v, ang, vnm, f) - center {*} - zoomto *4 -} - -function movePoints(atoms, v, ang, vnm, f) { - select {atoms} - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - for (a in {selected}) { wrap(a, vnm, f) } - rotateselected @pt0 @v @{ang} - translateselected @{pt0} -} - -function moveComponents(v, ang, vnm, f) { - var pt = pt0 - hide $a1 - hide $a2 - var np = 20 - var a = {hidden}[1][2] - var a11 = a1*n/np - draw delete - for (var i = 0; i < np; i++) { - id = "va1_"+i - var ptX1 = pt - var ptX2 = pt + a11 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color red - color $@id red - pt += a11 - } - var a22 = a2*m/np - for (var i = 0; i < np; i++) { - id = "va2_"+i - var ptX1 = pt - var ptX2 = pt + a22 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color blue - color $@id blue - pt += a22 - } - var v2 = getVnm() / np - var pt = pt0 - for (var i = 0; i < np; i++) { - id = "vc_"+i - var ptX1 = pt - var ptX2 = pt + v2 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color yellow - color $@id yellow - pt += v2 - } -} - -function wrap(a, vnm, f) { - if (!f) f = 0.0 - // at this point, an atom at {0 0 0} is at pt0 - // and the x coord of an atom is along vnm - var c = 1.0 * vnm + f - var pi = 3.1415926 - vnm = point(c, 0, 0) - var r = c / (2.0 * pi) - var theta = 360.0 * a.x / c - a.x = r * sin(theta) - a.z = r * (1 - cos(theta)) -} - -function showTitle() { - set echo top center - var s = "n = "+n+" m = " + m - echo @s -} - - -doLoad() -getVectorsAndOrigin() -drawa1a2() -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - - -/* - -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - -if (watchWrap) { -set zshade off - save coord c - for (var i = 20; i >= 0; i = i - 2) { - restore coord c - makeTube(1.0 * i) - refresh - } -} else { - makeTube() -} -*/ - -//set zshade -//set zshadepower 5 - - - - diff --git a/jsmol/data/sage.pmesh b/jsmol/data/sage.pmesh deleted file mode 100644 index 7300885..0000000 --- a/jsmol/data/sage.pmesh +++ /dev/null @@ -1,10948 +0,0 @@ -1820 --6 -6 -1.85451 --6 -5.69231 -2.07766 --6 -5.38462 -2.03787 --6 -5.07692 -1.80824 --6 -4.76923 -1.78288 --6 -4.46154 -1.99571 --6 -4.15385 -2.14716 --6 -3.84615 -2.06019 --6 -3.53846 -1.84489 --6 -3.23077 -1.70598 --6 -2.92308 -1.73696 --6 -2.61538 -1.89049 --6 -2.30769 -2.06448 --6 -2 -2.18362 --6 -1.69231 -2.22563 --6 -1.38462 -2.20649 --6 -1.07692 -2.15576 --6 -0.769231 -2.0997 --6 -0.461538 -2.05539 --6 -0.153846 -2.03157 --6 0.153846 -2.03157 --6 0.461538 -2.05539 --6 0.769231 -2.0997 --6 1.07692 -2.15576 --6 1.38462 -2.20649 --6 1.69231 -2.22563 --6 2 -2.18362 --6 2.30769 -2.06448 --6 2.61538 -1.89049 --6 2.92308 -1.73696 --6 3.23077 -1.70598 --6 3.53846 -1.84489 --6 3.84615 -2.06019 --6 4.15385 -2.14716 --6 4.46154 -1.99571 --6 4.76923 -1.78288 --6 5.07692 -1.80824 --6 5.38462 -2.03787 --6 5.69231 -2.07766 --6 6 -1.85451 --5.69231 -6 -2.07766 --5.69231 -5.69231 -2.02601 --5.69231 -5.38462 -1.78858 --5.69231 -5.07692 -1.81309 --5.69231 -4.76923 -2.05716 --5.69231 -4.46154 -2.14173 --5.69231 -4.15385 -1.9572 --5.69231 -3.84615 -1.73951 --5.69231 -3.53846 -1.71733 --5.69231 -3.23077 -1.89049 --5.69231 -2.92308 -2.10413 --5.69231 -2.61538 -2.21914 --5.69231 -2.30769 -2.19663 --5.69231 -2 -2.07815 --5.69231 -1.69231 -1.9289 --5.69231 -1.38462 -1.79735 --5.69231 -1.07692 -1.70404 --5.69231 -0.769231 -1.64844 --5.69231 -0.461538 -1.62052 --5.69231 -0.153846 -1.60968 --5.69231 0.153846 -1.60968 --5.69231 0.461538 -1.62052 --5.69231 0.769231 -1.64844 --5.69231 1.07692 -1.70404 --5.69231 1.38462 -1.79735 --5.69231 1.69231 -1.9289 --5.69231 2 -2.07815 --5.69231 2.30769 -2.19663 --5.69231 2.61538 -2.21914 --5.69231 2.92308 -2.10413 --5.69231 3.23077 -1.89049 --5.69231 3.53846 -1.71733 --5.69231 3.84615 -1.73951 --5.69231 4.15385 -1.9572 --5.69231 4.46154 -2.14173 --5.69231 4.76923 -2.05716 --5.69231 5.07692 -1.81309 --5.69231 5.38462 -1.78858 --5.69231 5.69231 -2.02601 --5.69231 6 -2.07766 --5.38462 -6 -2.03787 --5.38462 -5.69231 -1.78858 --5.38462 -5.38462 -1.8252 --5.38462 -5.07692 -2.08392 --5.38462 -4.76923 -2.12089 --5.38462 -4.46154 -1.88162 --5.38462 -4.15385 -1.70147 --5.38462 -3.84615 -1.79394 --5.38462 -3.53846 -2.04353 --5.38462 -3.23077 -2.21299 --5.38462 -2.92308 -2.18484 --5.38462 -2.61538 -2.00684 --5.38462 -2.30769 -1.79735 --5.38462 -2 -1.64844 --5.38462 -1.69231 -1.59082 --5.38462 -1.38462 -1.60828 --5.38462 -1.07692 -1.6663 --5.38462 -0.769231 -1.73285 --5.38462 -0.461538 -1.78635 --5.38462 -0.153846 -1.81536 --5.38462 0.153846 -1.81536 --5.38462 0.461538 -1.78635 --5.38462 0.769231 -1.73285 --5.38462 1.07692 -1.6663 --5.38462 1.38462 -1.60828 --5.38462 1.69231 -1.59082 --5.38462 2 -1.64844 --5.38462 2.30769 -1.79735 --5.38462 2.61538 -2.00684 --5.38462 2.92308 -2.18484 --5.38462 3.23077 -2.21299 --5.38462 3.53846 -2.04353 --5.38462 3.84615 -1.79394 --5.38462 4.15385 -1.70147 --5.38462 4.46154 -1.88162 --5.38462 4.76923 -2.12089 --5.38462 5.07692 -2.08392 --5.38462 5.38462 -1.8252 --5.38462 5.69231 -1.78858 --5.38462 6 -2.03787 --5.07692 -6 -1.80824 --5.07692 -5.69231 -1.81309 --5.07692 -5.38462 -2.08392 --5.07692 -5.07692 -2.11119 --5.07692 -4.76923 -1.84489 --5.07692 -4.46154 -1.698 --5.07692 -4.15385 -1.86956 --5.07692 -3.84615 -2.13983 --5.07692 -3.53846 -2.22024 --5.07692 -3.23077 -2.05539 --5.07692 -2.92308 -1.79735 --5.07692 -2.61538 -1.62052 --5.07692 -2.30769 -1.59979 --5.07692 -2 -1.70869 --5.07692 -1.69231 -1.877 --5.07692 -1.38462 -2.04231 --5.07692 -1.07692 -2.17104 --5.07692 -0.769231 -2.25571 --5.07692 -0.461538 -2.30319 --5.07692 -0.153846 -2.32364 --5.07692 0.153846 -2.32364 --5.07692 0.461538 -2.30319 --5.07692 0.769231 -2.25571 --5.07692 1.07692 -2.17104 --5.07692 1.38462 -2.04231 --5.07692 1.69231 -1.877 --5.07692 2 -1.70869 --5.07692 2.30769 -1.59979 --5.07692 2.61538 -1.62052 --5.07692 2.92308 -1.79735 --5.07692 3.23077 -2.05539 --5.07692 3.53846 -2.22024 --5.07692 3.84615 -2.13983 --5.07692 4.15385 -1.86956 --5.07692 4.46154 -1.698 --5.07692 4.76923 -1.84489 --5.07692 5.07692 -2.11119 --5.07692 5.38462 -2.08392 --5.07692 5.69231 -1.81309 --5.07692 6 -1.80824 --4.76923 -6 -1.78288 --4.76923 -5.69231 -2.05716 --4.76923 -5.38462 -2.12089 --4.76923 -5.07692 -1.84489 --4.76923 -4.76923 -1.70027 --4.76923 -4.46154 -1.91196 --4.76923 -4.15385 -2.18362 --4.76923 -3.84615 -2.18484 --4.76923 -3.53846 -1.9289 --4.76923 -3.23077 -1.66528 --4.76923 -2.92308 -1.5938 --4.76923 -2.61538 -1.73285 --4.76923 -2.30769 -1.97537 --4.76923 -2 -2.20077 --4.76923 -1.69231 -2.34165 --4.76923 -1.38462 -2.39005 --4.76923 -1.07692 -2.37296 --4.76923 -0.769231 -2.32631 --4.76923 -0.461538 -2.27978 --4.76923 -0.153846 -2.2522 --4.76923 0.153846 -2.2522 --4.76923 0.461538 -2.27978 --4.76923 0.769231 -2.32631 --4.76923 1.07692 -2.37296 --4.76923 1.38462 -2.39005 --4.76923 1.69231 -2.34165 --4.76923 2 -2.20077 --4.76923 2.30769 -1.97537 --4.76923 2.61538 -1.73285 --4.76923 2.92308 -1.5938 --4.76923 3.23077 -1.66528 --4.76923 3.53846 -1.9289 --4.76923 3.84615 -2.18484 --4.76923 4.15385 -2.18362 --4.76923 4.46154 -1.91196 --4.76923 4.76923 -1.70027 --4.76923 5.07692 -1.84489 --4.76923 5.38462 -2.12089 --4.76923 5.69231 -2.05716 --4.76923 6 -1.78288 --4.46154 -6 -1.99571 --4.46154 -5.69231 -2.14173 --4.46154 -5.38462 -1.88162 --4.46154 -5.07692 -1.698 --4.46154 -4.76923 -1.91196 --4.46154 -4.46154 -2.19515 --4.46154 -4.15385 -2.15576 --4.46154 -3.84615 -1.8491 --4.46154 -3.53846 -1.60968 --4.46154 -3.23077 -1.64831 --4.46154 -2.92308 -1.90921 --4.46154 -2.61538 -2.20077 --4.46154 -2.30769 -2.36973 --4.46154 -2 -2.37296 --4.46154 -1.69231 -2.2522 --4.46154 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-1.31869 --2.30769 3.84615 -1.6829 --2.30769 4.15385 -2.22192 --2.30769 4.46154 -2.36973 --2.30769 4.76923 -1.97537 --2.30769 5.07692 -1.59979 --2.30769 5.38462 -1.79735 --2.30769 5.69231 -2.19663 --2.30769 6 -2.06448 --2 -6 -2.18362 --2 -5.69231 -2.07815 --2 -5.38462 -1.64844 --2 -5.07692 -1.70869 --2 -4.76923 -2.20077 --2 -4.46154 -2.37296 --2 -4.15385 -1.95095 --2 -3.84615 -1.42014 --2 -3.53846 -1.35293 --2 -3.23077 -1.83705 --2 -2.92308 -2.51578 --2 -2.61538 -2.95928 --2 -2.30769 -2.94454 --2 -2 -2.4985 --2 -1.69231 -1.79253 --2 -1.38462 -1.01977 --2 -1.07692 -0.323576 --2 -0.769231 0.21859 --2 -0.461538 0.579489 --2 -0.153846 0.757687 --2 0.153846 0.757687 --2 0.461538 0.579489 --2 0.769231 0.21859 --2 1.07692 -0.323576 --2 1.38462 -1.01977 --2 1.69231 -1.79253 --2 2 -2.4985 --2 2.30769 -2.94454 --2 2.61538 -2.95928 --2 2.92308 -2.51578 --2 3.23077 -1.83705 --2 3.53846 -1.35293 --2 3.84615 -1.42014 --2 4.15385 -1.95095 --2 4.46154 -2.37296 --2 4.76923 -2.20077 --2 5.07692 -1.70869 --2 5.38462 -1.64844 --2 5.69231 -2.07815 --2 6 -2.18362 --1.69231 -6 -2.22563 --1.69231 -5.69231 -1.9289 --1.69231 -5.38462 -1.59082 --1.69231 -5.07692 -1.877 --1.69231 -4.76923 -2.34165 --1.69231 -4.46154 -2.2522 --1.69231 -4.15385 -1.6829 --1.69231 -3.84615 -1.31014 --1.69231 -3.53846 -1.55928 --1.69231 -3.23077 -2.2428 --1.69231 -2.92308 -2.85217 --1.69231 -2.61538 -2.99485 --1.69231 -2.30769 -2.58809 --1.69231 -2 -1.79253 --1.69231 -1.69231 -0.850504 --1.69231 -1.38462 0.0372865 --1.69231 -1.07692 0.757687 --1.69231 -0.769231 1.2749 --1.69231 -0.461538 1.59836 --1.69231 -0.153846 1.7517 --1.69231 0.153846 1.7517 --1.69231 0.461538 1.59836 --1.69231 0.769231 1.2749 --1.69231 1.07692 0.757687 --1.69231 1.38462 0.0372865 --1.69231 1.69231 -0.850504 --1.69231 2 -1.79253 --1.69231 2.30769 -2.58809 --1.69231 2.61538 -2.99485 --1.69231 2.92308 -2.85217 --1.69231 3.23077 -2.2428 --1.69231 3.53846 -1.55928 --1.69231 3.84615 -1.31014 --1.69231 4.15385 -1.6829 --1.69231 4.46154 -2.2522 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newline at end of file diff --git a/jsmol/data/sage.zip b/jsmol/data/sage.zip deleted file mode 100644 index 240b626..0000000 Binary files a/jsmol/data/sage.zip and /dev/null differ diff --git a/jsmol/data/sample78-1hnmr.jdx b/jsmol/data/sample78-1hnmr.jdx deleted file mode 100644 index 63fc070..0000000 --- a/jsmol/data/sample78-1hnmr.jdx +++ /dev/null @@ -1,9846 +0,0 @@ -##TITLE=experiment 7 ZF CS - -team: chem-synthesis-g-team6 holder: 78 -solvent: CDCl3 expt: PROTON - standard 1H experiment () -##JCAMPDX= 6.0 $$ Bruker NMR JCAMP-DX V2.0 -##DATA TYPE= NMR SPECTRUM -##DATA CLASS= NTUPLES -##ORIGIN= Bruker Analytik GmbH -##OWNER= nmrsu -$$ XWIN-NMR Version 3.1 -$$ Thu Mar 29 13:19:06 2012 Central Standard Time (UT-6h) nmrsu@BH001802 -##.OBSERVE FREQUENCY= 400.132470966543 -##.OBSERVE NUCLEUS= ^1H -##.ACQUISITION MODE= SIMULTANEOUS (DQD) -##.ACQUISITION SCHEME= NOT PHASE SENSITIVE -##.AVERAGES= 16 -##.DIGITISER RES= 18 -##SPECTROMETER/DATA SYSTEM= spect -##.PULSE SEQUENCE= zg30 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-# CIF created for deposition with Cambridge Crystallographic Data Centre -# -################################################################### -data_MDA040 -_audit_creation_method cif4csd -_audit_creation_date 2006-05-01 -_journal_coden_Cambridge 1078 -_journal_year 2006 -_journal_name_full 'Private Communication' -_chemical_name_common sebi0105c -_chemical_name_systematic Not_named -_chemical_formula_weight 606.73 -_chemical_compound_source ? -_chemical_formula_sum 'C20 H18 Cl F6 I N4 O' -_chemical_formula_moiety 'C20 H18 F6 I N4 O, Cl' -_chemical_absolute_configuration ? -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 1.686 -_exptl_absorpt_coefficient_mu 1.518 -_exptl_absorpt_correction_T_max 0.676 -_exptl_absorpt_correction_T_min 0.611 -_exptl_crystal_F_000 1192 -_exptl_crystal_size_max 0.360 -_exptl_crystal_size_mid 0.340 -_exptl_crystal_size_min 0.280 -_cell_length_a 10.1138(15) -_cell_length_b 13.796(2) -_cell_length_c 17.127(2) -_cell_angle_alpha 90.00 -_cell_angle_beta 90.00 -_cell_angle_gamma 90.00 -_cell_volume 2389.7(6) -_cell_formula_units_Z 4 -_symmetry_Int_Tables_number 19 -_symmetry_cell_setting Orthorhombic -_symmetry_space_group_name_H-M 'P 21 21 21' -_symmetry_space_group_name_Hall 'P 2ac 2ab' -_diffrn_ambient_temperature 298 -_diffrn_measurement_device '\k-geometry diffractometer' -_diffrn_radiation_type 'Mo K\a' -_diffrn_reflns_av_R_equivalents 0.0843 -_diffrn_reflns_av_sigmaI/netI 0.0470 -_diffrn_reflns_limit_h_max 12 -_diffrn_reflns_limit_h_min -12 -_diffrn_reflns_limit_k_max 17 -_diffrn_reflns_limit_k_min -17 -_diffrn_reflns_limit_l_max 21 -_diffrn_reflns_limit_l_min -21 -_diffrn_reflns_theta_full 26.42 -_diffrn_reflns_theta_max 26.42 -_diffrn_reflns_theta_min 2.34 -_diffrn_reflns_number 25799 -_diffrn_measured_fraction_theta_full 0.999 -_diffrn_measured_fraction_theta_max 0.999 -_refine_ls_R_factor_gt 0.0310 -_refine_ls_wR_factor_ref 0.0697 -_refine_ls_goodness_of_fit_ref 0.901 -_refine_ls_number_parameters 299 -_refine_ls_number_reflns 4920 -_refine_ls_abs_structure_Flack -0.024(16) -_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' -_reflns_number_gt 3864 -_reflns_number_total 4920 -_refine_special_details -; -Refinement of F^2^ against ALL reflections. The weighted R-factor wR and - goodness of fit S are based on F^2^, conventional R-factors R are based - on F, with F set to zero for negative F^2^. The threshold expression of - F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is - not relevant to the choice of reflections for refinement. R-factors based - on F^2^ are statistically about twice as large as those based on F, and R- - factors based on ALL data will be even larger. -; - -loop_ - _symmetry_equiv_pos_site_id - _symmetry_equiv_pos_as_xyz - 1 x,y,z - 2 1/2-x,-y,1/2+z - 3 1/2+x,1/2-y,-z - 4 -x,1/2+y,1/2-z - - - -loop_ -_atom_site_label -_atom_site_chemical_conn_number -_atom_site_type_symbol -_atom_site_occupancy -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -_atom_site_adp_type -_atom_site_attached_hydrogens -_atom_site_calc_attached_atom -_atom_site_calc_flag -_atom_site_constraints -_atom_site_description -_atom_site_disorder_assembly -_atom_site_disorder_group -_atom_site_refinement_flags -_atom_site_restraints -_atom_site_symmetry_multiplicity -C1 1 C 1 0.5152(4) 0.8781(2) 0.62229(18) 0.0479(8) Uani ? ? d ? ? . . . ? 1 -C2 2 C 1 0.6423(3) 0.9138(2) 0.58350(17) 0.0436(7) Uani ? ? d ? ? . . . ? 1 -C3 3 C 1 0.6747(4) 1.0109(2) 0.57906(17) 0.0481(8) Uani ? ? d ? ? . . . ? 1 -H3 4 H 1 0.6176 1.0564 0.6006 0.058 Uiso ? ? calc ? ? . . R ? 1 -C4 5 C 1 0.7895(3) 1.0423(2) 0.54350(18) 0.0471(8) Uani ? ? d ? ? . . . ? 1 -H4 6 H 1 0.8102 1.1080 0.5424 0.057 Uiso ? ? calc ? ? . . R ? 1 -C5 7 C 1 0.8734(3) 0.9757(2) 0.50956(16) 0.0443(7) Uani ? ? d ? ? . . . ? 1 -N6 8 N 1 0.9886(3) 1.00742(18) 0.46998(15) 0.0481(6) Uani ? ? d ? ? . . . ? 1 -N7 9 N 1 1.0226(4) 1.1011(2) 0.46695(19) 0.0735(9) Uani ? ? d ? ? . . . ? 1 -C8 10 C 1 1.1279(4) 1.1043(3) 0.4221(2) 0.0679(10) Uani ? ? d ? ? . . . ? 1 -H8 11 H 1 1.1728 1.1610 0.4093 0.082 Uiso ? ? calc ? ? . . R ? 1 -C9 12 C 1 1.1631(4) 1.0146(3) 0.3966(3) 0.0794(12) Uani ? ? d ? ? . . . ? 1 -H9 13 H 1 1.2343 0.9986 0.3648 0.095 Uiso ? ? calc ? ? . . R ? 1 -C10 14 C 1 1.0726(4) 0.9541(3) 0.4273(3) 0.0791(13) Uani ? ? d ? ? . . . ? 1 -H10 15 H 1 1.0691 0.8873 0.4202 0.095 Uiso ? ? calc ? ? . . R ? 1 -C11 16 C 1 0.8433(4) 0.8788(2) 0.5135(2) 0.0582(9) Uani ? ? d ? ? . . . ? 1 -H11 17 H 1 0.9004 0.8336 0.4915 0.070 Uiso ? ? calc ? ? . . R ? 1 -C12 18 C 1 0.7291(4) 0.8481(2) 0.5499(2) 0.0559(9) Uani ? ? d ? ? . . . ? 1 -H12 19 H 1 0.7099 0.7822 0.5519 0.067 Uiso ? ? calc ? ? . . R ? 1 -O13 20 O 1 0.5234(3) 0.77627(13) 0.62770(13) 0.0592(6) Uani ? ? d ? ? . . . ? 1 -H13 21 H 1 0.4734 0.7570 0.6621 0.089 Uiso ? ? calc ? ? . . R ? 1 -C14 22 C 1 0.3973(4) 0.9009(3) 0.5698(2) 0.0644(10) Uani ? ? d ? ? . . . ? 1 -F15 23 F 1 0.2857(2) 0.86161(19) 0.59712(14) 0.0886(7) Uani ? ? d ? ? . . . ? 1 -F16 24 F 1 0.3750(2) 0.99481(17) 0.56223(14) 0.0854(7) Uani ? ? d ? ? . . . ? 1 -F17 25 F 1 0.4136(2) 0.8645(2) 0.49810(11) 0.0828(8) Uani ? ? d ? ? . . . ? 1 -C18 26 C 1 0.4894(3) 0.9248(2) 0.70266(17) 0.0472(7) Uani ? ? d ? ? . . . ? 1 -H18A 27 H 1 0.4724 0.9935 0.6955 0.057 Uiso ? ? calc ? ? . . R ? 1 -H18B 28 H 1 0.4107 0.8961 0.7253 0.057 Uiso ? ? calc ? ? . . R ? 1 -C19 29 C 1 0.6014(3) 0.9127(2) 0.75786(17) 0.0425(7) Uani ? ? d ? ? . . . ? 1 -N20 30 N 1 0.6352(3) 0.83372(17) 0.79623(15) 0.0497(7) Uani ? ? d ? ? . . . ? 1 -H20 31 H 1 0.5942 0.7792 0.7941 0.060 Uiso ? ? calc ? ? . . R ? 1 -C21 32 C 1 0.7464(3) 0.8521(2) 0.84028(18) 0.0476(8) Uani ? ? d ? ? . . . ? 1 -C22 33 C 1 0.7801(3) 0.9453(2) 0.82897(18) 0.0449(7) Uani ? ? d ? ? . . . ? 1 -N23 34 N 1 0.6872(2) 0.98105(17) 0.77693(14) 0.0440(6) Uani ? ? d ? ? . . . ? 1 -H23 35 H 1 0.6856 1.0395 0.7595 0.053 Uiso ? ? calc ? ? . . R ? 1 -C24 36 C 1 0.8947(4) 1.0035(2) 0.85541(19) 0.0551(8) Uani ? ? d ? ? . . . ? 1 -H24A 37 H 1 0.9483 0.9642 0.8901 0.066 Uiso ? ? calc ? ? . . R ? 1 -H24B 38 H 1 0.8625 1.0585 0.8851 0.066 Uiso ? ? calc ? ? . . R ? 1 -C25 39 C 1 0.9806(4) 1.0401(3) 0.7900(2) 0.0576(9) Uani ? ? d ? ? . . . ? 1 -C26 40 C 1 0.9420(4) 1.1326(3) 0.7496(3) 0.0849(14) Uani ? ? d ? ? . . . ? 1 -H26A 41 H 1 0.9582 1.1372 0.6939 0.102 Uiso ? ? calc ? ? . . R ? 1 -H26B 42 H 1 0.8630 1.1656 0.7675 0.102 Uiso ? ? calc ? ? . . R ? 1 -C27 43 C 1 1.0591(5) 1.1317(3) 0.8026(3) 0.0811(13) Uani ? ? d ? ? . . . ? 1 -H27A 44 H 1 1.0509 1.1640 0.8527 0.097 Uiso ? ? calc ? ? . . R ? 1 -H27B 45 H 1 1.1462 1.1357 0.7790 0.097 Uiso ? ? calc ? ? . . R ? 1 -C28 46 C 1 1.0412(5) 0.9651(4) 0.7410(3) 0.0839(14) Uani ? ? d ? ? . . . ? 1 -F30 47 F 1 1.1286(3) 1.0015(3) 0.6896(2) 0.1516(14) Uani ? ? d ? ? . . . ? 1 -F29 48 F 1 1.1058(3) 0.8999(2) 0.7816(2) 0.1277(12) Uani ? ? d ? ? . . . ? 1 -F31 49 F 1 0.9537(3) 0.9145(2) 0.69919(15) 0.1083(10) Uani ? ? d ? ? . . . ? 1 -I32 50 I 1 0.83182(3) 0.748527(17) 0.911306(13) 0.06971(10) Uani ? ? d ? ? . . . ? 1 -Cl33 51 Cl 1 0.40709(10) 0.68581(6) 0.77426(6) 0.0677(3) Uani ? ? d ? ? . . . ? 1 - - -loop_ - _atom_site_aniso_label - _atom_site_aniso_U_11 - _atom_site_aniso_U_22 - _atom_site_aniso_U_33 - _atom_site_aniso_U_23 - _atom_site_aniso_U_13 - _atom_site_aniso_U_12 -C1 0.058(2) 0.0427(17) 0.0433(17) -0.0060(14) 0.0002(16) -0.0030(15) -C2 0.057(2) 0.0378(15) 0.0357(16) -0.0017(13) 0.0053(16) -0.0011(15) -C3 0.063(2) 0.0391(16) 0.0426(18) -0.0034(13) 0.0031(19) 0.0056(16) -C4 0.064(2) 0.0361(16) 0.0409(18) -0.0038(13) -0.0014(16) -0.0030(15) -C5 0.055(2) 0.0427(18) 0.0355(16) 0.0004(13) -0.0023(14) -0.0009(15) -N6 0.0528(17) 0.0454(15) 0.0461(15) -0.0030(12) 0.0025(14) -0.0040(14) -N7 0.093(2) 0.0527(18) 0.075(2) -0.0034(16) 0.028(2) -0.0163(18) -C8 0.070(3) 0.074(3) 0.059(2) 0.002(2) 0.005(2) -0.022(2) -C9 0.061(2) 0.083(3) 0.095(3) -0.007(2) 0.021(3) -0.001(2) -C10 0.065(3) 0.056(2) 0.117(4) -0.008(2) 0.030(3) -0.001(2) -C11 0.063(2) 0.0408(18) 0.071(2) -0.0086(16) 0.015(2) 0.0056(18) -C12 0.064(2) 0.0344(16) 0.070(2) -0.0020(16) 0.0046(19) -0.0024(16) -O13 0.0787(17) 0.0408(13) 0.0582(14) -0.0047(10) 0.0148(13) -0.0117(11) -C14 0.064(2) 0.072(3) 0.057(3) -0.0064(19) -0.004(2) -0.014(2) -F15 0.0620(14) 0.1207(19) 0.0832(16) -0.0112(15) -0.0017(13) -0.0191(13) -F16 0.0889(18) 0.0748(15) 0.0926(17) -0.0007(13) -0.0285(13) 0.0132(14) -F17 0.0946(19) 0.102(2) 0.0518(14) -0.0149(12) -0.0088(13) -0.0110(13) -C18 0.0525(19) 0.0407(16) 0.0484(18) -0.0016(14) 0.0102(17) -0.0056(15) -C19 0.0523(18) 0.0368(16) 0.0384(17) 0.0000(13) 0.0075(15) -0.0003(15) -N20 0.0662(19) 0.0334(13) 0.0495(15) 0.0007(12) 0.0053(14) -0.0062(12) -C21 0.067(2) 0.0382(17) 0.0369(17) 0.0028(13) 0.0025(16) 0.0065(16) -C22 0.057(2) 0.0422(17) 0.0361(17) 0.0006(14) 0.0024(15) 0.0034(15) -N23 0.0568(17) 0.0344(13) 0.0408(14) 0.0029(11) 0.0080(13) -0.0058(12) -C24 0.063(2) 0.0540(19) 0.048(2) 0.0035(16) -0.0052(17) -0.0054(18) -C25 0.050(2) 0.071(2) 0.052(2) 0.0068(18) -0.0018(18) -0.0071(18) -C26 0.069(3) 0.099(3) 0.087(3) 0.044(3) -0.007(2) -0.016(2) -C27 0.077(3) 0.083(3) 0.083(3) 0.017(2) -0.001(3) -0.023(2) -C28 0.053(3) 0.112(4) 0.087(3) -0.020(3) 0.008(2) -0.007(3) -F30 0.117(3) 0.176(3) 0.162(3) -0.029(3) 0.086(2) -0.020(2) -F29 0.095(2) 0.108(2) 0.180(3) -0.043(2) -0.047(2) 0.0366(19) -F31 0.0784(18) 0.165(3) 0.0815(17) -0.0526(19) 0.0023(14) -0.0050(18) -I32 0.1024(2) 0.05013(13) 0.05658(14) 0.00760(13) 0.00335(13) 0.02044(16) -Cl33 0.0903(7) 0.0448(5) 0.0679(6) 0.0025(4) 0.0086(5) -0.0255(5) - - - - -loop_ -_geom_bond_atom_site_label_1 -_geom_bond_atom_site_label_2 -_geom_bond_distance -_geom_bond_site_symmetry_1 -_geom_bond_site_symmetry_2 -_geom_bond_publ_flag - I32 C21 2.066(3) . . yes - F15 C14 1.337(5) . . yes - F16 C14 1.321(5) . . yes - F17 C14 1.337(4) . . yes - F29 C28 1.311(6) . . yes - F30 C28 1.345(6) . . yes - F31 C28 1.335(6) . . yes - O13 C1 1.410(3) . . yes - O13 H13 0.8200 . . no - N6 N7 1.338(4) . . yes - N6 C5 1.417(4) . . yes - N6 C10 1.341(5) . . yes - N7 C8 1.314(5) . . yes - N20 C19 1.318(4) . . yes - N20 C21 1.378(4) . . yes - N23 C22 1.386(4) . . yes - N23 C19 1.322(4) . . yes - N20 H20 0.8600 . . no - N23 H23 0.8600 . . no - C1 C2 1.529(5) . . no - C1 C14 1.526(5) . . no - C1 C18 1.542(4) . . no - C2 C3 1.381(4) . . no - C2 C12 1.387(5) . . no - C3 C4 1.381(5) . . no - C4 C5 1.379(4) . . no - C5 C11 1.373(4) . . no - C8 C9 1.360(6) . . no - C9 C10 1.346(6) . . no - C11 C12 1.379(5) . . no - C18 C19 1.485(4) . . no - C21 C22 1.344(4) . . no - C22 C24 1.481(5) . . no - C24 C25 1.505(5) . . no - C25 C26 1.503(6) . . no - C25 C27 1.508(6) . . no - C25 C28 1.467(7) . . no - C26 C27 1.492(7) . . no - C3 H3 0.9300 . . no - C4 H4 0.9300 . . no - C8 H8 0.9300 . . no - C9 H9 0.9300 . . no - C10 H10 0.9300 . . no - C11 H11 0.9300 . . no - C12 H12 0.9300 . . no - C18 H18A 0.9700 . . no - C18 H18B 0.9700 . . no - C24 H24A 0.9700 . . no - C24 H24B 0.9700 . . no - C26 H26A 0.9700 . . no - C26 H26B 0.9700 . . no - C27 H27A 0.9700 . . no - C27 H27B 0.9700 . . no - - - - -loop_ -_geom_angle_atom_site_label_1 -_geom_angle_atom_site_label_2 -_geom_angle_atom_site_label_3 -_geom_angle -_geom_angle_site_symmetry_1 -_geom_angle_site_symmetry_2 -_geom_angle_site_symmetry_3 -_geom_angle_publ_flag - C1 O13 H13 109.00 . . . no - N7 N6 C10 110.2(3) . . . yes - C5 N6 C10 127.8(3) . . . yes - N7 N6 C5 121.9(3) . . . yes - N6 N7 C8 105.3(3) . . . yes - C19 N20 C21 109.4(2) . . . yes - C19 N23 C22 110.5(2) . . . yes - C21 N20 H20 125.00 . . . no - C19 N20 H20 125.00 . . . no - C19 N23 H23 125.00 . . . no - C22 N23 H23 125.00 . . . no - O13 C1 C18 111.6(2) . . . yes - C2 C1 C14 109.6(3) . . . no - O13 C1 C2 107.5(3) . . . yes - O13 C1 C14 106.9(3) . . . yes - C2 C1 C18 113.3(3) . . . no - C14 C1 C18 107.9(3) . . . no - C1 C2 C3 122.4(3) . . . no - C3 C2 C12 117.4(3) . . . no - C1 C2 C12 120.1(3) . . . no - C2 C3 C4 121.9(3) . . . no - C3 C4 C5 119.6(3) . . . no - N6 C5 C4 120.1(3) . . . yes - C4 C5 C11 119.5(3) . . . no - N6 C5 C11 120.4(3) . . . yes - N7 C8 C9 111.7(4) . . . yes - C8 C9 C10 105.1(4) . . . no - N6 C10 C9 107.7(4) . . . yes - C5 C11 C12 120.5(3) . . . no - C2 C12 C11 121.1(3) . . . no - F17 C14 C1 111.6(3) . . . yes - F16 C14 C1 113.2(3) . . . yes - F15 C14 F17 105.9(3) . . . yes - F15 C14 C1 111.7(3) . . . yes - F15 C14 F16 106.7(3) . . . yes - F16 C14 F17 107.4(3) . . . yes - C1 C18 C19 113.1(3) . . . no - N20 C19 C18 127.5(3) . . . yes - N20 C19 N23 107.2(3) . . . yes - N23 C19 C18 125.3(3) . . . yes - I32 C21 N20 122.4(2) . . . yes - I32 C21 C22 129.8(2) . . . yes - N20 C21 C22 107.7(3) . . . yes - N23 C22 C24 122.3(2) . . . yes - C21 C22 C24 132.3(3) . . . no - N23 C22 C21 105.1(3) . . . yes - C22 C24 C25 114.0(3) . . . no - C27 C25 C28 117.0(4) . . . no - C24 C25 C27 118.6(3) . . . no - C26 C25 C28 116.4(4) . . . no - C24 C25 C26 118.5(3) . . . no - C24 C25 C28 115.5(4) . . . no - C26 C25 C27 59.4(3) . . . no - C25 C26 C27 60.5(3) . . . no - C25 C27 C26 60.1(3) . . . no - F30 C28 C25 112.7(4) . . . yes - F31 C28 C25 113.5(4) . . . yes - F29 C28 F30 106.0(4) . . . yes - F29 C28 F31 104.8(4) . . . yes - F29 C28 C25 112.9(4) . . . yes - F30 C28 F31 106.3(4) . . . yes - C2 C3 H3 119.00 . . . no - C4 C3 H3 119.00 . . . no - C3 C4 H4 120.00 . . . no - C5 C4 H4 120.00 . . . no - N7 C8 H8 124.00 . . . no - C9 C8 H8 124.00 . . . no - C8 C9 H9 127.00 . . . no - C10 C9 H9 127.00 . . . no - N6 C10 H10 126.00 . . . no - C9 C10 H10 126.00 . . . no - C5 C11 H11 120.00 . . . no - C12 C11 H11 120.00 . . . no - C2 C12 H12 119.00 . . . no - C11 C12 H12 119.00 . . . no - C1 C18 H18A 109.00 . . . no - C1 C18 H18B 109.00 . . . no - C19 C18 H18A 109.00 . . . no - C19 C18 H18B 109.00 . . . no - H18A C18 H18B 108.00 . . . no - C22 C24 H24A 109.00 . . . no - C22 C24 H24B 109.00 . . . no - C25 C24 H24A 109.00 . . . no - C25 C24 H24B 109.00 . . . no - H24A C24 H24B 108.00 . . . no - C25 C26 H26A 118.00 . . . no - C25 C26 H26B 118.00 . . . no - C27 C26 H26A 118.00 . . . no - C27 C26 H26B 118.00 . . . no - H26A C26 H26B 115.00 . . . no - C25 C27 H27A 118.00 . . . no - C25 C27 H27B 118.00 . . . no - C26 C27 H27A 118.00 . . . no - C26 C27 H27B 118.00 . . . no - H27A C27 H27B 115.00 . . . no - - - - -#END \ No newline at end of file diff --git a/jsmol/data/square_planar.spartan b/jsmol/data/square_planar.spartan deleted file mode 100644 index 4232e77..0000000 Binary files a/jsmol/data/square_planar.spartan and /dev/null differ diff --git a/jsmol/data/sr2.cif b/jsmol/data/sr2.cif deleted file mode 100644 index fdf61ab..0000000 --- a/jsmol/data/sr2.cif +++ /dev/null @@ -1,235 +0,0 @@ -data_Modulated structure of Sr2Nb2O7 -_cell_length_a 3.9537(6) -_cell_length_b 26.749(4) -_cell_length_c 5.7002(10) -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 614.71(17) -_cell_measurement_pressure ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_cell_measurement_temperature ? -_cell_measurement_theta_max ? -_cell_measurement_theta_min ? -_cell_measurement_wavelength ? -_cell_modulation_dimension 1 -loop_ -_cell_wave_vector_seq_id -_cell_wave_vector_x -_cell_wave_vector_y -_cell_wave_vector_z -1 0.48800 0.00000 0.00000 -_cell_formula_units_Z 4 -_symmetry_cell_setting orthorhombic -_symmetry_ssg_name_IT Cmc21(\a00)0s -loop_ -_symmetry_ssg_equiv_pos_seq_id -_symmetry_ssg_equiv_pos_as_xyz -1 x1,x2,x3,x4 -2 x1,-x2,1/2+x3,1/2+x4 -3 -x1,-x2,1/2+x3,-x4 -4 -x1,x2,x3,1/2-x4 -5 1/2+x1,1/2+x2,x3,x4 -6 1/2+x1,1/2-x2,1/2+x3,1/2+x4 -7 1/2-x1,1/2-x2,1/2+x3,-x4 -8 1/2-x1,1/2+x2,x3,1/2-x4 -loop_ -_atom_type_symbol -_atom_type_oxidation_number -_atom_type_number_in_cell -_atom_type_scat_dispersion_real -_atom_type_scat_dispersion_imag -_atom_type_scat_source -_atom_type_scat_Cromer_Mann_a1 -_atom_type_scat_Cromer_Mann_b1 -_atom_type_scat_Cromer_Mann_a2 -_atom_type_scat_Cromer_Mann_b2 -_atom_type_scat_Cromer_Mann_a3 -_atom_type_scat_Cromer_Mann_b3 -_atom_type_scat_Cromer_Mann_a4 -_atom_type_scat_Cromer_Mann_b4 -_atom_type_scat_Cromer_Mann_c -Sr 0 16 -0.117 2.203 International_Tables_Vol_C -17.566299 1.5564 9.8184 14.0988 5.422 0.1664 2.6694 132.376007 2.5064 -Nb 0 16 -0.828 2.840 International_Tables_Vol_C -17.614201 1.18865 12.0144 11.766 4.04183 0.204785 3.53346 69.7957 3.75591 -O 0 56 0.006 0.004 International_Tables_Vol_C -3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 -_chemical_formula_sum 'Sr2 Nb2 O7' -_chemical_formula_weight 473 -_exptl_crystal_colour ? -_exptl_crystal_description ? -_exptl_crystal_size_max ? -_exptl_crystal_size_mid ? -_exptl_crystal_size_min ? -_exptl_crystal_size_rad ? -_exptl_crystal_density_diffrn 5.11 -_exptl_crystal_density_meas ? -_exptl_crystal_density_meas_temp ? -_exptl_crystal_density_method ? -_exptl_crystal_F_000 856 -_exptl_absorpt_correction_type none -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_T_min 1.000 -_exptl_absorpt_correction_T_max 1.000 -_diffrn_measurement_device 'imaging plate system' -_diffrn_measurement_device_type 'IPDS Stoe' -_diffrn_measurement_method '??integration method??' -_diffrn_radiation_probe 'X-ray' -_diffrn_radiation_type ? -_diffrn_radiation_wavelength 0.5 -_diffrn_standards_number ? -_diffrn_standards_decay_% ? -_diffrn_standards_interval_count ? -_diffrn_standards_interval_time ? -_diffrn_reflns_limit_h_min -9 -_diffrn_reflns_limit_h_max 8 -_diffrn_reflns_limit_k_min -64 -_diffrn_reflns_limit_k_max 62 -_diffrn_reflns_limit_l_min -13 -_diffrn_reflns_limit_l_max 8 -_diffrn_reflns_limit_index_m_1_min -1 -_diffrn_reflns_limit_index_m_1_max 1 -_reflns_limit_h_min 0 -_reflns_limit_h_max 9 -_reflns_limit_k_min 0 -_reflns_limit_k_max 64 -_reflns_limit_l_min -13 -_reflns_limit_l_max 8 -_reflns_limit_index_m_1_min -1 -_reflns_limit_index_m_1_max 1 -_diffrn_reflns_number 18977 -_diffrn_reflns_theta_min 1.07 -_diffrn_reflns_theta_max 37.61 -_diffrn_reflns_av_R_equivalents 0.0742 -_diffrn_reflns_av_sigmaI/netI 0.0075 -_reflns_observed_criterion 3 -_reflns_number_total 5126 -_reflns_number_observed 4888 -_refine_ls_structure_factor_coef F -_refine_ls_weighting_scheme sigma -_refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' -_refine_ls_R_factor_gt 0.0565 -_refine_ls_wR_factor_gt 0.0824 -_refine_ls_R_factor_all 0.0594 -_refine_ls_wR_factor_ref 0.0842 -_refine_ls_number_reflns 5126 -_refine_ls_number_parameters 105 -_refine_ls_goodness_of_fit_ref 3.26 -_refine_ls_goodness_of_fit_obs 3.26 -_refine_ls_shift/su_max 0.0005 -_refine_ls_shift/su_mean 0.0000 -_refine_diff_density_max ? -_refine_diff_density_min ? -_refine_ls_extinction_method 'none' -_refine_ls_extinction_coef ? -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -_atom_site_symmetry_multiplicity -_atom_site_occupancy -Sr1 Sr 0.5 0.20587(2) 0.02976(16) 0.01184(12) 4 1 -Sr2 Sr 0.5 0.051848(15) 0.46660(13) 0.00606(7) 4 1 -Nb1 Nb 0 0.162003(12) 0.5 0.00324(5) 4 1 -Nb2 Nb 0.5 0.442230(11) 0.47044(9) 0.00229(5) 4 1 -O1 O 0 0.00700(14) 0.2221(8) 0.0083(8) 4 1 -O2 O 0 0.10988(18) 0.1772(11) 0.0144(12) 4 1 -O3 O 0.5 0.15090(15) 0.4728(10) 0.0107(10) 4 1 -O4 O 0 0.21408(16) 0.2857(9) 0.0080(7) 4 1 -O5 O 0.5 0.30052(19) 0.2640(10) 0.0105(9) 4 1 -O6 O 0.5 0.40684(14) 0.1710(8) 0.0078(6) 4 1 -O7 O 0 0.45098(16) 0.4511(11) 0.0092(8) 4 1 -loop_ -_atom_site_aniso_label -_atom_site_aniso_type_symbol -_atom_site_adp_type -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Sr1 Sr Uani 0.00386(11) 0.0221(2) 0.0090(2) 0 - 0 0.0054(2) -Sr2 Sr Uani 0.00394(10) 0.00764(11) 0.00637(15) 0 - 0 -0.00139(12) -Nb1 Nb Uani 0.00206(8) 0.00394(8) 0.00359(11) 0 - 0 0.00035(7) -Nb2 Nb Uani 0.00125(8) 0.00352(7) 0.00199(10) 0 - 0 -0.00014(7) -O1 O Uani 0.0113(17) 0.0059(10) 0.0073(14) 0 - 0 0.0024(9) -O2 O Uani 0.025(3) 0.0083(12) 0.0096(16) 0 - 0 -0.0026(13) -O3 O Uani 0.0021(7) 0.0097(10) 0.020(2) 0 - 0 -0.0011(16) -O4 O Uani 0.0082(12) 0.0079(11) 0.0074(12) 0 - 0 0.0038(10) -O5 O Uani 0.0111(17) 0.0103(12) 0.0097(15) 0 - 0 0.0036(11) -O6 O Uani 0.0098(13) 0.0073(9) 0.0059(11) 0 - 0 -0.0019(9) -O7 O Uani 0.0022(8) 0.0116(11) 0.014(2) 0 - 0 0.0009(14) -loop_ -_atom_site_Fourier_wave_vector_seq_id -_atom_site_Fourier_wave_vector_x -_atom_site_Fourier_wave_vector_y -_atom_site_Fourier_wave_vector_z -1 0.48800 0.00000 0.00000 -loop_ -_atom_site_displace_Fourier_atom_site_label -_atom_site_displace_Fourier_axis -_atom_site_displace_Fourier_wave_vector_seq_id -_atom_site_displace_Fourier_cos -_atom_site_displace_Fourier_sin -Sr1 x 1 0.0029(2) 0 -Sr1 y 1 0 0.00473(3) -Sr1 z 1 0 0.01599(12) -Sr2 x 1 0.00021(18) 0 -Sr2 y 1 0 -0.00181(2) -Sr2 z 1 0 -0.00090(12) -Nb1 x 1 0.00298(16) 0 -Nb1 y 1 0 0.00050(2) -Nb1 z 1 0 0.00067(11) -Nb2 x 1 0.00398(16) 0 -Nb2 y 1 0 0.00037(2) -Nb2 z 1 0 0.00047(11) -O1 x 1 -0.0289(17) 0 -O1 y 1 0 0.0004(2) -O1 z 1 0 0.0003(9) -O2 x 1 -0.0471(19) 0 -O2 y 1 0 0.0005(2) -O2 z 1 0 0.0003(11) -O3 x 1 -0.0001(14) 0 -O3 y 1 0 -0.0006(2) -O3 z 1 0 -0.0318(13) -O4 x 1 -0.0170(15) 0 -O4 y 1 0 0.0018(2) -O4 z 1 0 0.0024(12) -O5 x 1 -0.0248(16) 0 -O5 y 1 0 -0.0014(2) -O5 z 1 0 -0.0031(12) -O6 x 1 -0.0166(15) 0 -O6 y 1 0 0.0000(2) -O6 z 1 0 0.0015(9) -O7 x 1 0.0036(15) 0 -O7 y 1 0 0.0016(2) -O7 z 1 0 -0.0293(12) -loop_ -_atom_site_U_Fourier_atom_site_label -_atom_site_U_Fourier_tens_elem -_atom_site_U_Fourier_wave_vector_seq_id -_atom_site_U_Fourier_cos -_atom_site_U_Fourier_sin -Sr1 U11 1 0 0.0005(3) -Sr1 U22 1 0 -0.0150(3) -Sr1 U33 1 0 -0.0050(4) -Sr1 U12 1 0.0006(2) 0 -Sr1 U13 1 -0.0001(2) 0 -Sr1 U23 1 0 -0.0066(3) diff --git a/jsmol/data/t-butene.xyz b/jsmol/data/t-butene.xyz deleted file mode 100644 index 89f84e9..0000000 --- a/jsmol/data/t-butene.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - -C 1.40850 0.60530 0.00000 -C -1.40850 0.60530 0.00000 -C 0.65500 -0.69980 -0.00000 -C -0.65500 -0.69980 -0.00000 -H 1.19500 -1.63510 -0.00000 -H -1.19500 -1.63510 -0.00000 -H 2.48010 0.40620 -0.00000 -H 1.14520 1.17690 -0.89000 -H 1.14520 1.17690 0.89000 -H -2.48010 0.40620 0.00000 -H -1.14520 1.17690 0.89000 -H -1.14520 1.17690 -0.89000 diff --git a/jsmol/data/t.jdx b/jsmol/data/t.jdx deleted file mode 100644 index 4c51e3b..0000000 --- a/jsmol/data/t.jdx +++ /dev/null @@ -1,8438 +0,0 @@ -##TITLE= Compound file, contains several data records -##JCAMP-DX= 5.0 -##DATA TYPE= LINK -##BLOCKS=2 -##ORIGIN= Department of Chemistry, UWI, JAMAICA -##OWNER= public domain -##TITLE= 4-chloroaniline -##JCAMP-DX= 4.24 $$ JSpecView -##DATA TYPE= INFRARED SPECTRUM -##BLOCK ID=1 -##ORIGIN= Chem. Dep't, UWI, JAMAICA -##OWNER= public domain -##DATE= 00/06/08 -##TIME= 14:33:00 -##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR -##$MODELS= - - -4-chloroaniline - - created with ArgusLab version 4.0.1 - 14 14 0 0 0 0 0 0 0 0 0 V2000 - -0.1855 -1.2096 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2065 -1.2032 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9229 0.0052 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1995 1.2095 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1925 1.2078 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8815 -0.0029 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6447 -0.0081 0.0254 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3190 0.0090 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7598 0.8478 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7271 -2.1499 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7456 -2.1480 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7330 2.1574 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7397 2.1450 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7647 -0.8238 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 1 6 4 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 4 0 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-C 1.92290 0.00523 -0.00012 -0.00029 0.10016 -0.00045 -C 1.19948 1.20948 -0.00208 -0.03920 0.08188 0.00204 -C -0.19253 1.20784 0.00429 -0.04974 -0.04955 -0.00188 -C -0.88145 -0.00291 0.01272 0.00022 -0.07420 0.00031 -Cl -2.64466 -0.00805 0.02538 -0.00009 0.02670 -0.00012 -N 3.31899 0.00898 -0.06688 0.00036 -0.12057 0.00053 -H 3.75984 0.84784 0.28973 0.18818 -0.20092 -0.04349 -H -0.72712 -2.14994 0.02362 0.12706 -0.09354 0.00202 -H 1.74559 -2.14800 0.00561 0.11951 0.12729 -0.01683 -H 1.73298 2.15736 -0.01373 -0.12025 0.12673 0.01573 -H -0.73970 2.14497 0.00428 -0.12651 -0.09430 -0.00117 -H 3.76473 -0.82380 0.29780 -0.18697 -0.20158 0.04531 -14 -Model[8]: PATH=Frequencies;IRIntensity=0.33 km/mol;Frequency=423.30 cm^-1 -C -0.18545 -1.20964 0.01521 0.00031 0.00144 0.12378 -C 1.20653 -1.20321 0.00878 -0.00109 -0.00276 -0.12306 -C 1.92290 0.00523 -0.00012 0.00002 -0.00208 0.00002 -C 1.19948 1.20948 -0.00208 0.00112 -0.00165 0.12309 -C -0.19253 1.20784 0.00429 -0.00030 0.00031 -0.12380 -C 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0.00864 -14 -Model[24]: PATH=Frequencies;IRIntensity=65.87 km/mol;Frequency=1322.18 cm^-1 -C -0.18545 -1.20964 0.01521 0.04178 0.04690 -0.00021 -C 1.20653 -1.20321 0.00878 -0.05409 -0.01889 0.00165 -C 1.92290 0.00523 -0.00012 -0.19112 -0.00064 -0.00620 -C 1.19948 1.20948 -0.00208 -0.05430 0.01866 0.00148 -C -0.19253 1.20784 0.00429 0.04213 -0.04658 0.00021 -C -0.88145 -0.00291 0.01272 0.01498 -0.00006 -0.00022 -Cl -2.64466 -0.00805 0.02538 -0.00321 -0.00001 0.00003 -N 3.31899 0.00898 -0.06688 0.09974 0.00033 0.00649 -H 3.75984 0.84784 0.28973 0.18053 -0.02326 -0.02314 -H -0.72712 -2.14994 0.02362 0.19615 -0.03311 -0.00101 -H 1.74559 -2.14800 0.00561 0.18013 0.12481 -0.00221 -H 1.73298 2.15736 -0.01373 0.18113 -0.12389 -0.00109 -H -0.73970 2.14497 0.00428 0.19613 0.03438 -0.00131 -H 3.76473 -0.82380 0.29780 0.18026 0.02404 -0.02336 -14 -Model[25]: PATH=Frequencies;IRIntensity=2.97 km/mol;Frequency=1336.87 cm^-1 -C -0.18545 -1.20964 0.01521 -0.00836 0.03333 -0.00013 -C 1.20653 -1.20321 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0.29780 -0.11144 -0.02642 0.02485 -14 -Model[30]: PATH=Frequencies;IRIntensity=14.10 km/mol;Frequency=1664.11 cm^-1 -C -0.18545 -1.20964 0.01521 -0.10432 0.02468 0.00058 -C 1.20653 -1.20321 0.00878 0.12141 0.03504 -0.00041 -C 1.92290 0.00523 -0.00012 -0.09669 -0.00027 -0.00566 -C 1.19948 1.20948 -0.00208 0.12161 -0.03437 -0.00010 -C -0.19253 1.20784 0.00429 -0.10414 -0.02525 0.00081 -C -0.88145 -0.00291 0.01272 0.05116 0.00013 -0.00039 -Cl -2.64466 -0.00805 0.02538 0.00018 0.00000 0.00001 -N 3.31899 0.00898 -0.06688 -0.01063 -0.00005 -0.00244 -H 3.75984 0.84784 0.28973 0.18964 -0.12246 0.04966 -H -0.72712 -2.14994 0.02362 0.08144 -0.08489 -0.00023 -H 1.74559 -2.14800 0.00561 -0.13409 -0.10805 -0.00036 -H 1.73298 2.15736 -0.01373 -0.13475 0.10721 -0.00133 -H -0.73970 2.14497 0.00428 0.08088 0.08534 -0.00099 -H 3.76473 -0.82380 0.29780 0.18898 0.12405 0.04845 -14 -Model[31]: PATH=Frequencies;IRIntensity=94.61 km/mol;Frequency=1696.50 cm^-1 -C -0.18545 -1.20964 0.01521 0.02959 -0.00932 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0.12332 0.00831 -0.03208 -N 2.88034 -0.70405 -0.22690 -0.16065 -0.00277 -0.00535 -H 3.27654 0.15568 -0.58624 -0.08216 0.00357 0.11188 -Cl -1.53688 1.90871 0.14362 0.00759 -0.00415 -0.00208 -H -1.10620 -2.94529 -0.05431 -0.01807 -0.03021 -0.00339 -H 1.35615 -2.89331 -0.23861 0.11328 0.01079 0.02025 -H 1.25492 1.41493 -0.08263 0.09644 0.03482 -0.00421 -H 3.31187 -1.51630 -0.65025 -0.10312 -0.02536 0.10989 -14 -Model[10]: PATH=Frequencies;IRIntensity=98.65 km/mol;Frequency=567.46 cm^-1 -C -0.58982 -1.98886 -0.06076 0.00233 -0.01692 -0.00981 -C 0.79692 -1.96333 -0.16754 -0.00297 -0.00336 -0.03538 -C 1.48551 -0.73827 -0.17871 -0.01570 -0.00082 0.14938 -C 0.74903 0.45429 -0.08073 0.00340 0.01426 0.00558 -C -0.63613 0.39657 0.02524 -0.00442 0.01534 -0.15530 -C -1.33160 -0.81018 0.03762 0.03036 -0.00461 0.05044 -H -2.41220 -0.82535 0.12061 0.04148 -0.00542 0.19774 -N 2.88034 -0.70405 -0.22690 0.00655 -0.00216 0.02008 -H 3.27654 0.15568 -0.58624 -0.19629 -0.02588 -0.28553 -Cl -1.53688 1.90871 0.14362 0.00310 -0.00147 0.01021 -H -1.10620 -2.94529 -0.05431 -0.01222 -0.00891 -0.03822 -H 1.35615 -2.89331 -0.23861 0.00680 0.01567 -0.20845 -H 1.25492 1.41493 -0.08263 0.01522 0.00801 -0.03415 -H 3.31187 -1.51630 -0.65025 -0.20844 0.05105 -0.32308 -14 -Model[11]: PATH=Frequencies;IRIntensity=263.81 km/mol;Frequency=629.09 cm^-1 -C -0.58982 -1.98886 -0.06076 0.00808 0.02892 -0.02692 -C 0.79692 -1.96333 -0.16754 0.01114 -0.00168 0.02090 -C 1.48551 -0.73827 -0.17871 0.03649 -0.00911 0.07944 -C 0.74903 0.45429 -0.08073 -0.00056 -0.01497 0.03042 -C -0.63613 0.39657 0.02524 -0.01269 -0.00565 -0.10077 -C -1.33160 -0.81018 0.03762 -0.02052 0.00510 0.04816 -H -2.41220 -0.82535 0.12061 -0.01296 -0.01058 0.13560 -N 2.88034 -0.70405 -0.22690 -0.04556 0.00041 -0.10861 -H 3.27654 0.15568 -0.58624 0.22958 0.07219 0.42594 -Cl -1.53688 1.90871 0.14362 -0.00143 -0.00043 0.00527 -H -1.10620 -2.94529 -0.05431 0.01565 0.02398 -0.09482 -H 1.35615 -2.89331 -0.23861 -0.02933 -0.01501 -0.12311 -H 1.25492 1.41493 -0.08263 -0.02050 -0.00474 -0.02766 -H 3.31187 -1.51630 -0.65025 0.23903 -0.08756 0.40062 -14 -Model[12]: PATH=Frequencies;IRIntensity=12.54 km/mol;Frequency=698.83 cm^-1 -C -0.58982 -1.98886 -0.06076 0.09601 0.12662 0.05308 -C 0.79692 -1.96333 -0.16754 0.07357 -0.03250 -0.04344 -C 1.48551 -0.73827 -0.17871 -0.01272 -0.03005 0.05365 -C 0.74903 0.45429 -0.08073 -0.07339 -0.06173 -0.02699 -C -0.63613 0.39657 0.02524 -0.06005 0.05207 0.05315 -C -1.33160 -0.81018 0.03762 -0.00724 0.06366 -0.03961 -H -2.41220 -0.82535 0.12061 -0.01435 -0.05870 -0.16744 -N 2.88034 -0.70405 -0.22690 -0.04227 -0.01879 0.00271 -H 3.27654 0.15568 -0.58624 -0.04561 -0.02716 -0.02071 -Cl -1.53688 1.90871 0.14362 0.01514 -0.03019 -0.00174 -H -1.10620 -2.94529 -0.05431 0.05490 0.14993 0.00209 -H 1.35615 -2.89331 -0.23861 0.00853 -0.05850 -0.19074 -H 1.25492 1.41493 -0.08263 -0.05225 -0.07362 -0.17674 -H 3.31187 -1.51630 -0.65025 -0.08165 -0.02937 -0.01710 -14 -Model[13]: PATH=Frequencies;IRIntensity=13.55 km/mol;Frequency=702.38 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.04262 -0.07226 0.09736 -C 0.79692 -1.96333 -0.16754 -0.04589 0.02116 -0.05020 -C 1.48551 -0.73827 -0.17871 0.02328 0.01159 0.10041 -C 0.74903 0.45429 -0.08073 0.03780 0.03547 -0.04885 -C -0.63613 0.39657 0.02524 0.04224 -0.03533 0.06491 -C -1.33160 -0.81018 0.03762 -0.00652 -0.03254 -0.06822 -H -2.41220 -0.82535 0.12061 -0.02492 0.04600 -0.28842 -N 2.88034 -0.70405 -0.22690 0.01606 0.01088 -0.02365 -H 3.27654 0.15568 -0.58624 0.03918 0.03415 0.06666 -Cl -1.53688 1.90871 0.14362 -0.00902 0.01748 0.00272 -H -1.10620 -2.94529 -0.05431 -0.02827 -0.08177 -0.03300 -H 1.35615 -2.89331 -0.23861 -0.04768 0.04318 -0.37059 -H 1.25492 1.41493 -0.08263 -0.00880 0.05993 -0.33360 -H 3.31187 -1.51630 -0.65025 0.06166 -0.00299 0.05728 -14 -Model[14]: PATH=Frequencies;IRIntensity=44.31 km/mol;Frequency=781.70 cm^-1 -C -0.58982 -1.98886 -0.06076 0.00565 -0.00157 0.04759 -C 0.79692 -1.96333 -0.16754 0.00614 -0.00216 0.07351 -C 1.48551 -0.73827 -0.17871 -0.01056 0.00323 -0.07909 -C 0.74903 0.45429 -0.08073 -0.00422 0.00140 -0.00481 -C -0.63613 0.39657 0.02524 -0.00833 0.00620 -0.05730 -C -1.33160 -0.81018 0.03762 0.01021 -0.00214 0.08800 -H -2.41220 -0.82535 0.12061 -0.03557 0.01339 -0.50474 -N 2.88034 -0.70405 -0.22690 0.00478 -0.00493 0.02001 -H 3.27654 0.15568 -0.58624 -0.00720 -0.00197 0.00499 -Cl -1.53688 1.90871 0.14362 0.00124 -0.00133 0.00285 -H -1.10620 -2.94529 -0.05431 -0.03934 0.01920 -0.49723 -H 1.35615 -2.89331 -0.23861 -0.02573 0.01143 -0.35463 -H 1.25492 1.41493 -0.08263 0.01656 -0.00915 0.21788 -H 3.31187 -1.51630 -0.65025 -0.00500 0.02262 -0.05188 -14 -Model[15]: PATH=Frequencies;IRIntensity=35.49 km/mol;Frequency=863.18 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.00720 -0.00910 -0.00995 -C 0.79692 -1.96333 -0.16754 -0.00077 -0.01436 0.02102 -C 1.48551 -0.73827 -0.17871 -0.01284 0.00480 -0.08426 -C 0.74903 0.45429 -0.08073 -0.00362 0.00041 0.14721 -C -0.63613 0.39657 0.02524 -0.01569 0.01949 -0.04721 -C -1.33160 -0.81018 0.03762 0.01557 0.00515 0.00890 -H -2.41220 -0.82535 0.12061 0.01243 0.00264 -0.02927 -N 2.88034 -0.70405 -0.22690 0.01821 0.00276 0.02249 -H 3.27654 0.15568 -0.58624 0.02816 -0.02019 -0.03441 -Cl -1.53688 1.90871 0.14362 0.00312 -0.00381 0.00331 -H -1.10620 -2.94529 -0.05431 -0.03360 0.00503 0.00343 -H 1.35615 -2.89331 -0.23861 -0.00041 -0.01023 -0.03651 -H 1.25492 1.41493 -0.08263 -0.07919 0.03878 -0.75621 -H 3.31187 -1.51630 -0.65025 0.00347 0.00165 0.00053 -14 -Model[16]: PATH=Frequencies;IRIntensity=2.10 km/mol;Frequency=876.49 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.00164 -0.00594 0.00545 -C 0.79692 -1.96333 -0.16754 0.00633 -0.00937 0.10916 -C 1.48551 -0.73827 -0.17871 -0.00819 0.00345 -0.04961 -C 0.74903 0.45429 -0.08073 -0.01014 0.00664 -0.00499 -C -0.63613 0.39657 0.02524 -0.00742 0.01082 0.03036 -C -1.33160 -0.81018 0.03762 0.00200 0.00534 -0.09622 -H -2.41220 -0.82535 0.12061 0.05288 -0.02453 0.56328 -N 2.88034 -0.70405 -0.22690 0.01138 -0.00340 0.01327 -H 3.27654 0.15568 -0.58624 0.01051 -0.00372 0.00598 -Cl -1.53688 1.90871 0.14362 0.00188 -0.00242 -0.00308 -H -1.10620 -2.94529 -0.05431 -0.01899 0.00304 -0.04243 -H 1.35615 -2.89331 -0.23861 -0.04904 0.01080 -0.59471 -H 1.25492 1.41493 -0.08263 -0.00278 0.00321 0.08348 -H 3.31187 -1.51630 -0.65025 0.01112 0.01213 -0.02365 -14 -Model[17]: PATH=Frequencies;IRIntensity=45.39 km/mol;Frequency=903.62 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.04815 -0.06972 0.00120 -C 0.79692 -1.96333 -0.16754 -0.01468 -0.09118 -0.01596 -C 1.48551 -0.73827 -0.17871 -0.00536 0.01828 0.02590 -C 0.74903 0.45429 -0.08073 -0.08899 0.06523 -0.01152 -C -0.63613 0.39657 0.02524 -0.08896 0.11241 0.01443 -C -1.33160 -0.81018 0.03762 0.07213 0.02739 0.00167 -H -2.41220 -0.82535 0.12061 0.06666 -0.00215 -0.04648 -N 2.88034 -0.70405 -0.22690 0.10133 0.00406 -0.02375 -H 3.27654 0.15568 -0.58624 0.19952 -0.01197 0.04763 -Cl -1.53688 1.90871 0.14362 0.01776 -0.02209 -0.00231 -H -1.10620 -2.94529 -0.05431 -0.21748 0.01886 0.02916 -H 1.35615 -2.89331 -0.23861 0.01278 -0.08518 0.05234 -H 1.25492 1.41493 -0.08263 -0.10537 0.07827 0.10634 -H 3.31187 -1.51630 -0.65025 0.09144 -0.03080 0.03393 -14 -Model[18]: PATH=Frequencies;IRIntensity=0.32 km/mol;Frequency=979.56 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.00751 0.00419 -0.11303 -C 0.79692 -1.96333 -0.16754 0.00234 0.00202 0.05900 -C 1.48551 -0.73827 -0.17871 -0.00012 -0.00045 0.00247 -C 0.74903 0.45429 -0.08073 -0.00205 -0.00095 -0.01441 -C -0.63613 0.39657 0.02524 -0.00033 0.00059 0.00363 -C -1.33160 -0.81018 0.03762 0.00752 -0.00294 0.05531 -H -2.41220 -0.82535 0.12061 -0.02314 0.00750 -0.34405 -N 2.88034 -0.70405 -0.22690 -0.00008 -0.00150 0.00200 -H 3.27654 0.15568 -0.58624 -0.00773 0.00178 0.00106 -Cl -1.53688 1.90871 0.14362 0.00009 -0.00002 0.00051 -H -1.10620 -2.94529 -0.05431 0.06026 -0.02660 0.70819 -H 1.35615 -2.89331 -0.23861 -0.03556 0.01149 -0.36032 -H 1.25492 1.41493 -0.08263 0.00379 -0.00396 0.03776 -H 3.31187 -1.51630 -0.65025 0.00212 0.00211 -0.00412 -14 -Model[19]: PATH=Frequencies;IRIntensity=8.10 km/mol;Frequency=1012.23 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.01222 -0.03225 0.00187 -C 0.79692 -1.96333 -0.16754 -0.07130 0.14881 0.00810 -C 1.48551 -0.73827 -0.17871 0.00596 -0.00343 0.00345 -C 0.74903 0.45429 -0.08073 -0.05946 -0.14769 -0.00151 -C -0.63613 0.39657 0.02524 -0.01580 0.03875 0.00276 -C -1.33160 -0.81018 0.03762 0.13947 0.00258 -0.01149 -H -2.41220 -0.82535 0.12061 0.14452 -0.00097 -0.00706 -N 2.88034 -0.70405 -0.22690 -0.00005 -0.00116 -0.00664 -H 3.27654 0.15568 -0.58624 -0.00252 0.01233 0.02787 -Cl -1.53688 1.90871 0.14362 -0.00038 -0.00046 -0.00001 -H -1.10620 -2.94529 -0.05431 0.02668 -0.04711 -0.01532 -H 1.35615 -2.89331 -0.23861 -0.02809 0.17972 0.02140 -H 1.25492 1.41493 -0.08263 0.00702 -0.18818 -0.00210 -H 3.31187 -1.51630 -0.65025 0.02538 -0.00454 0.03004 -14 -Model[20]: PATH=Frequencies;IRIntensity=3.00 km/mol;Frequency=1096.24 cm^-1 -C -0.58982 -1.98886 -0.06076 0.02969 0.04648 -0.00002 -C 0.79692 -1.96333 -0.16754 -0.05641 0.04359 0.00242 -C 1.48551 -0.73827 -0.17871 -0.00773 -0.06495 -0.00065 -C 0.74903 0.45429 -0.08073 0.01947 0.08710 0.00360 -C -0.63613 0.39657 0.02524 -0.03783 0.04920 0.00453 -C -1.33160 -0.81018 0.03762 0.01685 -0.06910 -0.00370 -H -2.41220 -0.82535 0.12061 0.02198 -0.42278 -0.01560 -N 2.88034 -0.70405 -0.22690 0.01489 -0.05702 -0.00391 -H 3.27654 0.15568 -0.58624 -0.38185 0.11111 -0.04240 -Cl -1.53688 1.90871 0.14362 0.00585 -0.00496 -0.00062 -H -1.10620 -2.94529 -0.05431 0.11879 0.00385 -0.01326 -H 1.35615 -2.89331 -0.23861 -0.19733 -0.03523 0.03259 -H 1.25492 1.41493 -0.08263 0.04429 0.08296 -0.01215 -H 3.31187 -1.51630 -0.65025 0.41240 0.12500 0.05305 -14 -Model[21]: PATH=Frequencies;IRIntensity=26.29 km/mol;Frequency=1106.24 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.00989 -0.08906 -0.00267 -C 0.79692 -1.96333 -0.16754 0.04734 0.02888 -0.00259 -C 1.48551 -0.73827 -0.17871 -0.00423 -0.01482 0.00062 -C 0.74903 0.45429 -0.08073 0.04242 -0.01474 -0.00253 -C -0.63613 0.39657 0.02524 -0.04805 0.13725 0.00807 -C -1.33160 -0.81018 0.03762 -0.10656 0.01912 0.00892 -H -2.41220 -0.82535 0.12061 -0.12055 0.09206 0.01273 -N 2.88034 -0.70405 -0.22690 -0.00412 -0.01091 -0.00182 -H 3.27654 0.15568 -0.58624 -0.06390 0.01715 0.00006 -Cl -1.53688 1.90871 0.14362 0.00620 -0.01501 -0.00095 -H -1.10620 -2.94529 -0.05431 0.23333 -0.22896 -0.02367 -H 1.35615 -2.89331 -0.23861 0.27733 0.16471 -0.01968 -H 1.25492 1.41493 -0.08263 0.38198 -0.18743 -0.04540 -H 3.31187 -1.51630 -0.65025 0.07422 0.02150 0.01729 -14 -Model[22]: PATH=Frequencies;IRIntensity=1.32 km/mol;Frequency=1151.58 cm^-1 -C -0.58982 -1.98886 -0.06076 0.01938 0.01996 -0.00028 -C 0.79692 -1.96333 -0.16754 -0.05944 -0.01792 0.00447 -C 1.48551 -0.73827 -0.17871 -0.00494 0.03080 0.00150 -C 0.74903 0.45429 -0.08073 0.05832 -0.00872 -0.00529 -C -0.63613 0.39657 0.02524 -0.02757 0.03689 0.00302 -C -1.33160 -0.81018 0.03762 -0.00293 -0.04558 -0.00139 -H -2.41220 -0.82535 0.12061 0.00086 -0.41111 -0.01407 -N 2.88034 -0.70405 -0.22690 0.00194 0.06326 0.00169 -H 3.27654 0.15568 -0.58624 0.36663 -0.08734 0.04396 -Cl -1.53688 1.90871 0.14362 0.00178 -0.00293 -0.00020 -H -1.10620 -2.94529 -0.05431 0.06671 -0.00340 -0.00787 -H 1.35615 -2.89331 -0.23861 -0.34215 -0.18722 0.01999 -H 1.25492 1.41493 -0.08263 0.37483 -0.17323 -0.03464 -H 3.31187 -1.51630 -0.65025 -0.35101 -0.09877 -0.04809 -14 -Model[23]: PATH=Frequencies;IRIntensity=4.55 km/mol;Frequency=1201.44 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.05652 0.02702 0.00473 -C 0.79692 -1.96333 -0.16754 0.03986 0.01841 -0.00137 -C 1.48551 -0.73827 -0.17871 -0.00460 0.00275 0.00124 -C 0.74903 0.45429 -0.08073 0.02843 -0.01619 -0.00291 -C -0.63613 0.39657 0.02524 0.00732 -0.00629 -0.00075 -C -1.33160 -0.81018 0.03762 -0.01021 -0.03230 -0.00031 -H -2.41220 -0.82535 0.12061 -0.00524 -0.42864 -0.01476 -N 2.88034 -0.70405 -0.22690 -0.00200 -0.00075 -0.00126 -H 3.27654 0.15568 -0.58624 0.00840 -0.00287 0.00682 -Cl -1.53688 1.90871 0.14362 -0.00088 0.00085 0.00011 -H -1.10620 -2.94529 -0.05431 -0.57559 0.30679 0.05783 -H 1.35615 -2.89331 -0.23861 0.43591 0.25640 -0.03265 -H 1.25492 1.41493 -0.08263 0.13685 -0.07348 -0.01534 -H 3.31187 -1.51630 -0.65025 0.00705 0.00116 0.00435 -14 -Model[24]: PATH=Frequencies;IRIntensity=28.96 km/mol;Frequency=1308.60 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.04740 -0.04752 0.00211 -C 0.79692 -1.96333 -0.16754 0.02806 0.00851 -0.00037 -C 1.48551 -0.73827 -0.17871 0.14501 -0.01757 -0.01777 -C 0.74903 0.45429 -0.08073 0.03703 -0.03147 -0.00357 -C -0.63613 0.39657 0.02524 0.01918 0.09661 0.00213 -C -1.33160 -0.81018 0.03762 -0.02002 0.01406 0.00190 -H -2.41220 -0.82535 0.12061 -0.02237 -0.28825 -0.00710 -N 2.88034 -0.70405 -0.22690 -0.07843 0.01026 0.01212 -H 3.27654 0.15568 -0.58624 -0.07739 -0.00012 0.00205 -Cl -1.53688 1.90871 0.14362 0.00067 -0.00504 -0.00023 -H -1.10620 -2.94529 -0.05431 -0.00329 -0.07971 -0.00314 -H 1.35615 -2.89331 -0.23861 -0.08003 -0.06603 0.00241 -H 1.25492 1.41493 -0.08263 -0.46422 0.23945 0.04802 -H 3.31187 -1.51630 -0.65025 -0.21363 -0.04218 -0.01714 -14 -Model[25]: PATH=Frequencies;IRIntensity=9.83 km/mol;Frequency=1349.89 cm^-1 -C -0.58982 -1.98886 -0.06076 0.02518 -0.04501 -0.00330 -C 0.79692 -1.96333 -0.16754 0.03541 0.01596 -0.00232 -C 1.48551 -0.73827 -0.17871 0.10758 0.07738 -0.00949 -C 0.74903 0.45429 -0.08073 0.02802 0.00463 -0.00029 -C -0.63613 0.39657 0.02524 -0.10409 -0.02695 0.00704 -C -1.33160 -0.81018 0.03762 0.01358 -0.00745 -0.00140 -H -2.41220 -0.82535 0.12061 0.00831 0.28249 0.00985 -N 2.88034 -0.70405 -0.22690 -0.05271 -0.03020 0.00662 -H 3.27654 0.15568 -0.58624 -0.25468 0.04971 -0.02140 -Cl -1.53688 1.90871 0.14362 0.00208 -0.00075 -0.00018 -H -1.10620 -2.94529 -0.05431 -0.37334 0.16732 0.03455 -H 1.35615 -2.89331 -0.23861 -0.29835 -0.19007 0.01950 -H 1.25492 1.41493 -0.08263 0.26471 -0.11175 -0.03011 -H 3.31187 -1.51630 -0.65025 0.05540 0.02718 0.01804 -14 -Model[26]: PATH=Frequencies;IRIntensity=13.73 km/mol;Frequency=1366.97 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.08051 0.04259 0.00766 -C 0.79692 -1.96333 -0.16754 0.10491 0.06030 -0.00522 -C 1.48551 -0.73827 -0.17871 0.01787 -0.09182 -0.00503 -C 0.74903 0.45429 -0.08073 -0.10117 0.05361 0.00902 -C -0.63613 0.39657 0.02524 0.07200 0.05296 -0.00363 -C -1.33160 -0.81018 0.03762 0.00250 -0.13318 -0.00482 -H -2.41220 -0.82535 0.12061 -0.00364 0.23153 0.00837 -N 2.88034 -0.70405 -0.22690 -0.00785 0.01125 0.00129 -H 3.27654 0.15568 -0.58624 0.08698 -0.02586 0.02158 -Cl -1.53688 1.90871 0.14362 0.00102 0.00026 -0.00006 -H -1.10620 -2.94529 -0.05431 -0.05405 0.02766 0.00437 -H 1.35615 -2.89331 -0.23861 -0.16992 -0.10568 0.01116 -H 1.25492 1.41493 -0.08263 0.14276 -0.07412 -0.01522 -H 3.31187 -1.51630 -0.65025 -0.11418 -0.03370 -0.02209 -14 -Model[27]: PATH=Frequencies;IRIntensity=11.66 km/mol;Frequency=1499.00 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.01876 -0.05768 -0.00054 -C 0.79692 -1.96333 -0.16754 0.07880 0.00873 -0.00639 -C 1.48551 -0.73827 -0.17871 -0.06077 0.11031 0.01011 -C 0.74903 0.45429 -0.08073 -0.07556 -0.04265 0.00433 -C -0.63613 0.39657 0.02524 0.12597 0.00652 -0.00960 -C -1.33160 -0.81018 0.03762 -0.04145 0.06783 0.00559 -H -2.41220 -0.82535 0.12061 -0.04124 -0.31557 -0.00793 -N 2.88034 -0.70405 -0.22690 0.01935 -0.03555 -0.00427 -H 3.27654 0.15568 -0.58624 -0.11470 0.02560 -0.01521 -Cl -1.53688 1.90871 0.14362 -0.00325 0.00063 0.00027 -H -1.10620 -2.94529 -0.05431 -0.05310 -0.05313 0.00227 -H 1.35615 -2.89331 -0.23861 -0.28297 -0.21315 0.01826 -H 1.25492 1.41493 -0.08263 0.04679 -0.12462 -0.00864 -H 3.31187 -1.51630 -0.65025 0.19113 0.04515 0.01966 -14 -Model[28]: PATH=Frequencies;IRIntensity=72.84 km/mol;Frequency=1534.73 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.12094 0.04855 0.01115 -C 0.79692 -1.96333 -0.16754 0.01107 -0.05493 -0.00235 -C 1.48551 -0.73827 -0.17871 0.10519 0.02727 -0.00993 -C 0.74903 0.45429 -0.08073 -0.06803 0.04626 0.00737 -C -0.63613 0.39657 0.02524 -0.02234 -0.08025 -0.00094 -C -1.33160 -0.81018 0.03762 0.06507 0.05942 -0.00308 -H -2.41220 -0.82535 0.12061 0.08268 -0.20070 -0.01301 -N 2.88034 -0.70405 -0.22690 -0.02830 -0.01133 0.00498 -H 3.27654 0.15568 -0.58624 -0.10601 0.01888 -0.00740 -Cl -1.53688 1.90871 0.14362 0.00022 0.00261 0.00007 -H -1.10620 -2.94529 -0.05431 0.32744 -0.19573 -0.03228 -H 1.35615 -2.89331 -0.23861 0.18428 0.03248 -0.01482 -H 1.25492 1.41493 -0.08263 0.28094 -0.13433 -0.02995 -H 3.31187 -1.51630 -0.65025 -0.02661 -0.00541 -0.00065 -14 -Model[29]: PATH=Frequencies;IRIntensity=43.38 km/mol;Frequency=1634.55 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.04971 0.08833 0.00692 -C 0.79692 -1.96333 -0.16754 -0.02728 -0.08613 -0.00080 -C 1.48551 -0.73827 -0.17871 -0.00264 0.15106 0.00555 -C 0.74903 0.45429 -0.08073 0.03548 -0.07749 -0.00543 -C -0.63613 0.39657 0.02524 0.02283 0.07641 0.00084 -C -1.33160 -0.81018 0.03762 0.01101 -0.14011 -0.00568 -H -2.41220 -0.82535 0.12061 0.00693 0.16483 0.00518 -N 2.88034 -0.70405 -0.22690 -0.00114 -0.02469 -0.00065 -H 3.27654 0.15568 -0.58624 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-0.23861 0.13797 0.11899 -0.00803 -H 1.25492 1.41493 -0.08263 0.12535 -0.09985 -0.01498 -H 3.31187 -1.51630 -0.65025 -0.16421 -0.11565 0.05072 -14 -Model[31]: PATH=Frequencies;IRIntensity=121.75 km/mol;Frequency=1696.13 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.02810 0.00826 0.00260 -C 0.79692 -1.96333 -0.16754 0.03641 0.01025 -0.00145 -C 1.48551 -0.73827 -0.17871 -0.05500 -0.00070 -0.00936 -C 0.74903 0.45429 -0.08073 0.03438 -0.00874 -0.00200 -C -0.63613 0.39657 0.02524 -0.02424 -0.01002 0.00169 -C -1.33160 -0.81018 0.03762 0.01164 0.00270 -0.00083 -H -2.41220 -0.82535 0.12061 0.01347 -0.00441 -0.00017 -N 2.88034 -0.70405 -0.22690 0.08628 0.00264 -0.02549 -H 3.27654 0.15568 -0.58624 -0.45741 0.35011 0.24916 -Cl -1.53688 1.90871 0.14362 0.00013 0.00033 -0.00002 -H -1.10620 -2.94529 -0.05431 0.02757 -0.02310 -0.00433 -H 1.35615 -2.89331 -0.23861 -0.02559 -0.03147 -0.00054 -H 1.25492 1.41493 -0.08263 -0.02490 0.02667 0.00107 -H 3.31187 -1.51630 -0.65025 -0.43992 -0.38659 0.22122 -14 -Model[32]: PATH=Frequencies;IRIntensity=11.10 km/mol;Frequency=3179.33 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.01787 -0.03715 0.00007 -C 0.79692 -1.96333 -0.16754 -0.03488 0.06071 0.00454 -C 1.48551 -0.73827 -0.17871 -0.00226 -0.00160 0.00017 -C 0.74903 0.45429 -0.08073 0.00038 -0.00019 -0.00003 -C -0.63613 0.39657 0.02524 0.00039 -0.00005 -0.00003 -C -1.33160 -0.81018 0.03762 0.00516 0.00067 -0.00038 -H -2.41220 -0.82535 0.12061 -0.06879 -0.00187 0.00526 -N 2.88034 -0.70405 -0.22690 0.00017 0.00010 -0.00007 -H 3.27654 0.15568 -0.58624 0.00165 -0.00178 0.00016 -Cl -1.53688 1.90871 0.14362 -0.00001 0.00000 0.00000 -H -1.10620 -2.94529 -0.05431 0.23129 0.43365 -0.00265 -H 1.35615 -2.89331 -0.23861 0.41537 -0.70094 -0.05275 -H 1.25492 1.41493 -0.08263 -0.00059 0.00035 0.00002 -H 3.31187 -1.51630 -0.65025 0.00338 0.00256 -0.00075 -14 -Model[33]: PATH=Frequencies;IRIntensity=21.28 km/mol;Frequency=3197.87 cm^-1 -C -0.58982 -1.98886 -0.06076 0.03487 0.06046 -0.00059 -C 0.79692 -1.96333 -0.16754 -0.02445 0.03669 0.00301 -C 1.48551 -0.73827 -0.17871 -0.00153 -0.00188 0.00006 -C 0.74903 0.45429 -0.08073 0.00367 0.00578 -0.00006 -C -0.63613 0.39657 0.02524 -0.00045 0.00027 0.00005 -C -1.33160 -0.81018 0.03762 -0.01486 -0.00272 0.00105 -H -2.41220 -0.82535 0.12061 0.18794 0.00643 -0.01432 -N 2.88034 -0.70405 -0.22690 0.00025 0.00022 0.00005 -H 3.27654 0.15568 -0.58624 0.00131 -0.00036 -0.00031 -Cl -1.53688 1.90871 0.14362 0.00002 -0.00001 0.00000 -H -1.10620 -2.94529 -0.05431 -0.37774 -0.69503 0.00491 -H 1.35615 -2.89331 -0.23861 0.25241 -0.41863 -0.03186 -H 1.25492 1.41493 -0.08263 -0.03728 -0.06987 0.00012 -H 3.31187 -1.51630 -0.65025 0.00195 0.00067 -0.00110 -14 -Model[34]: PATH=Frequencies;IRIntensity=4.09 km/mol;Frequency=3207.31 cm^-1 -C -0.58982 -1.98886 -0.06076 -0.00299 -0.00474 0.00007 -C 0.79692 -1.96333 -0.16754 0.00156 -0.00335 -0.00023 -C 1.48551 -0.73827 -0.17871 0.00272 -0.00216 -0.00034 -C 0.74903 0.45429 -0.08073 0.03916 0.07312 -0.00024 -C -0.63613 0.39657 0.02524 -0.00355 0.00106 0.00033 -C -1.33160 -0.81018 0.03762 0.00266 -0.00053 -0.00022 -H -2.41220 -0.82535 0.12061 -0.03271 -0.00015 0.00252 -N 2.88034 -0.70405 -0.22690 -0.00025 0.00014 0.00007 -H 3.27654 0.15568 -0.58624 -0.00373 0.00245 0.00097 -Cl -1.53688 1.90871 0.14362 0.00009 -0.00015 -0.00001 -H -1.10620 -2.94529 -0.05431 0.02981 0.05463 -0.00038 -H 1.35615 -2.89331 -0.23861 -0.01996 0.03445 0.00261 -H 1.25492 1.41493 -0.08263 -0.44202 -0.84108 0.00135 -H 3.31187 -1.51630 -0.65025 -0.00205 -0.00196 -0.00014 -14 -Model[35]: PATH=Frequencies;IRIntensity=2.98 km/mol;Frequency=3232.16 cm^-1 -C -0.58982 -1.98886 -0.06076 0.00671 0.01775 0.00010 -C 0.79692 -1.96333 -0.16754 -0.00308 0.00286 0.00033 -C 1.48551 -0.73827 -0.17871 -0.00015 -0.00022 0.00003 -C 0.74903 0.45429 -0.08073 -0.00133 -0.00116 0.00006 -C -0.63613 0.39657 0.02524 -0.00077 -0.00375 -0.00007 -C -1.33160 -0.81018 0.03762 0.08196 0.00133 -0.00629 -H -2.41220 -0.82535 0.12061 -0.92830 -0.01513 0.07116 -N 2.88034 -0.70405 -0.22690 -0.00003 0.00004 -0.00009 -H 3.27654 0.15568 -0.58624 -0.00008 -0.00062 0.00048 -Cl -1.53688 1.90871 0.14362 -0.00008 0.00017 0.00001 -H -1.10620 -2.94529 -0.05431 -0.09014 -0.17322 0.00090 -H 1.35615 -2.89331 -0.23861 0.02163 -0.03341 -0.00267 -H 1.25492 1.41493 -0.08263 0.00840 0.01502 -0.00007 -H 3.31187 -1.51630 -0.65025 -0.00025 0.00059 0.00052 -14 -Model[36]: PATH=Frequencies;IRIntensity=15.72 km/mol;Frequency=3551.82 cm^-1 -C -0.58982 -1.98886 -0.06076 0.00021 0.00012 0.00019 -C 0.79692 -1.96333 -0.16754 -0.00056 -0.00039 0.00005 -C 1.48551 -0.73827 -0.17871 -0.00150 0.00002 -0.00145 -C 0.74903 0.45429 -0.08073 -0.00054 0.00037 0.00006 -C -0.63613 0.39657 0.02524 0.00019 -0.00010 0.00019 -C -1.33160 -0.81018 0.03762 -0.00025 0.00001 0.00001 -H -2.41220 -0.82535 0.12061 0.00096 0.00004 -0.00069 -N 2.88034 -0.70405 -0.22690 0.04216 0.00228 -0.03399 -H 3.27654 0.15568 -0.58624 -0.26700 -0.59665 0.22189 -Cl -1.53688 1.90871 0.14362 0.00000 0.00000 0.00000 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0.00200 -H 3.26189 -1.53076 -0.65464 0.00215 0.00451 -0.00447 -14 -Model[18]: PATH=Frequencies;IRIntensity=0.03 km/mol;Frequency=983.03 cm^-1 -C -0.64156 -1.99324 -0.05861 0.00645 -0.00468 0.09840 -C 0.74393 -1.95935 -0.16773 -0.00175 -0.00094 -0.04585 -C 1.44807 -0.74074 -0.17897 -0.00034 0.00083 -0.00575 -C 0.68427 0.43709 -0.07923 0.00086 0.00033 0.00451 -C -0.70229 0.41022 0.03112 0.00307 -0.00073 0.03290 -C -1.37567 -0.80994 0.04307 -0.00853 0.00331 -0.07486 -H -2.45781 -0.83221 0.12807 0.03401 -0.01362 0.46372 -N 2.83614 -0.71832 -0.22810 0.00023 0.00136 -0.00171 -H 3.24524 0.15063 -0.54706 0.00785 -0.00221 -0.00133 -H -1.24434 1.34760 0.10362 -0.01646 0.00980 -0.24749 -H -1.15080 -2.95323 -0.05295 -0.05502 0.02333 -0.62867 -H 1.30844 -2.88663 -0.23887 0.03169 -0.00757 0.30278 -Cl 1.50982 2.00061 -0.10268 -0.00001 -0.00011 0.00055 -H 3.26189 -1.53076 -0.65464 -0.00192 -0.00234 0.00424 -14 -Model[19]: PATH=Frequencies;IRIntensity=31.41 km/mol;Frequency=1045.86 cm^-1 -C -0.64156 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-$$ CLASS ACQU -$$ SUBRANGE -100.0 100.0 -$$ REL "GPZ1=GPZ[1]" -$$ INV_REL "GPZ[1]=GPZ1" -$$ UNIT "%" -$$ FORMAT "%14.2f %" -$$ TEXT " " -$$ END -$$ T_NAME GPZ2 -$$ TYPE R32 -$$ CLASS ACQU -$$ SUBRANGE -100.0 100.0 -$$ REL "GPZ2=GPZ[2]" -$$ INV_REL "GPZ[2]=GPZ2" -$$ UNIT "%" -$$ FORMAT "%14.2f %" -$$ TEXT " " -$$ END -$$ T_NAME GPZ3 -$$ TYPE R32 -$$ CLASS ACQU -$$ SUBRANGE -100.0 100.0 -$$ REL "GPZ3=GPZ[3]" -$$ INV_REL "GPZ[3]=GPZ3" -$$ UNIT "%" -$$ FORMAT "%14.2f %" -$$ TEXT " " -$$ END -$$ T_NAME P16 -$$ TYPE R32 -$$ CLASS ACQU -$$ SUBRANGE 0.0 1.0e10 -$$ REL "P16=P[16]" -$$ INV_REL "P[16]=P16" -$$ UNIT "usec" -$$ FORMAT "%14.2f usec" -$$ TEXT " " -$$ END -##$RELAX= -##$BRUKER FILE EXP=scon -$$ ##TITLE= Parameter file, TOPSPIN Version 1.3 -$$ ##JCAMPDX= 5.0 -$$ ##DATATYPE= Parameter Values -$$ ##ORIGIN= Bruker BioSpin GmbH -$$ ##OWNER= nmrsu -$$ $$ 2011-05-03 09:21:00.875 -0500 nmrsu@CHEM-NMR-002 -$$ $$ c:/nmr/data/NMRSU/nmr/hexanol/8/scon -$$ ##$BLKPA= (0..15) -3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 -$$ ##$BLKTR= (0..15) -3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 -$$ ##$DE1= 2 -$$ ##$DE2= 2 -$$ ##$DEADC= 4 -$$ ##$DEPA= 2 -$$ ##$DERX= 3 -$$ ##$PHASP4= (0..15) -0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 0.5 -$$ ##$PHASPR= (0..15) -3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 -$$ ##$SHAPPR= (0..15) -1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 1.6 -$$ ##END= -##$RELAX= -##$BRUKER FILE EXP=prosol_History -$$ #******************************************************************* -$$ # -$$ # $Source: /sc/CvsTree/sc/gen/src/prg/scripts/tix/prosol/lib/lists/default,v $ -$$ # -$$ # Copyright (c) 1999 -$$ # BRUKER ANALYTIK GMBH -$$ # D-76287 Rheinstetten, Germany -$$ # -$$ # All Rights Reserved -$$ # -$$ # -$$ # $Id: default,v 1.11.6.4 2006/06/09 10:27:10 ber Exp $ -$$ # -$$ #******************************************************************* -$$ #../conf/instr/spect/prosol/relations/default -$$ #avance-version (05/10/24) -$$ # -$$ #pulses -$$ # -$$ P[0]=P90[F1]; # 90 deg pulse F1 -$$ P[1]=P90[F1]; # 90 deg pulse F1 -$$ P[2]=P90[F1]*2; # 180 deg pulse F1 -$$ P[3]=P90[F2]; # 90 deg pulse F2 -$$ P[4]=P90[F2]*2; # 180 deg pulse F2 -$$ P[5]=PTOC[F1]*0.66; # 60 deg pulse F1, TOCSY -$$ P[6]=PTOC[F1]; # 90 deg pulse F1, TOCSY -$$ P[7]=PTOC[F1]*2; # 180 deg pulse F1, TOCSY -$$ P[8]=PSH3[F1]; # 90 deg selective F1, WET -$$ P[9]=PTOC[F2]; # 90 deg pulse F2, TOCSY -$$ P[10]=PTOC[F2]*2; # 180 deg pulse F2, TOCSY -$$ P[11]=PSH1[F1]; # 90 deg selective F1 -$$ P[12]=PSH2[F1]; # 180 deg selective F1 -$$ # -$$ P[14]=PSH3[F2]; # 180 deg inversion, adiabatic -$$ P[15]=TROE[F1]; # cw pulse F1, ROESY -$$ P[18]=PSH7[F1]; # off-resonance presat F1 -$$ P[21]=P90[F3]; # 90 deg pulse F3 -$$ P[22]=P90[F3]*2; # 180 deg pulse F3 -$$ P[23]=P90[F4]; # 90 deg pulse F4 -$$ P[24]=PSH2[F2]; # 180 deg refocussing, adiabatic -$$ P[25]=PROE[F1]*2; # 180 deg pulse, Shaka ROESY -$$ P[27]=P90[F1]; # 90 deg pulse F1, WATERGATE -$$ # -$$ P[29]=PSH8[F1]; # flip back pulse -$$ P[31]=PSH15[F2]; # 180 deg adiabatic, F2, 13C x-filter -$$ P[32]=PSH16[F1]; # 180 deg adiabatic, F1, z-spoil -$$ #P[33]=PSH[F1]; # 90 deg, F1, hadamard -$$ #P[34]=PSH[F1]; # 180 deg, F1, hadamard -$$ #P[35]=PSH[F2]; # 90 deg, F2, hadamard -$$ #P[36]=PSH[F2]; # 180 deg, F2, hadamard -$$ #P[37]=PSH[F3]; # 90 deg, F3, hadamard -$$ #P[38]=PSH[F3]; # 180 deg, F3, hadamard -$$ # -$$ P[63]=PSH11[F2]; # 180 deg adiabatic decoupling, F2, 13C -$$ # -$$ #decoupling pulses -$$ # -$$ PCPD[1]=PCPDP[F1]; # 90 deg pulse F1, dec. -$$ PCPD[2]=PCPDP[F2]; # 90 deg pulse F2, dec. -$$ PCPD[3]=PCPDP[F3]; # 90 deg pulse F3, dec. -$$ # -$$ #power levels -$$ # -$$ PL[1]=PL90[F1]; # high power, F1 -$$ PL[2]=PL90[F2]; # high power, F2 -$$ PL[3]=PL90[F3]; # high power, F3 -$$ PL[4]=PL90[F4]; # high power, F4 -$$ PL[9]=PLCW[F1]; # presat power, F1 -$$ PL[10]=PLTOC[F1]; # TOCSY power, F1 -$$ PL[11]=PLROE[F1]; # ROESY power, F1 -$$ PL[12]=PLCPDP[F2]; # dec. power, F2 -$$ PL[13]=PLCPD2[F2]; # dec. power 2, F2 -$$ PL[14]=PLNOE[F2]; # low power cw, F2 -$$ PL[15]=PLTOC[F2]; # TOCSY power, F2 -$$ PL[16]=PLCPDP[F3]; # dec. power, F3 -$$ PL[18]=PL90[F1]; # WATERGATE power, F1 -$$ PL[19]=PLCPDP[F1]; # dec. power, F1 -$$ PL[21]=PLCW[F2]; # -$$ PL[23]=PLTOC[F3]; # TOCSY power, F3 -$$ PL[24]=PLHD[F2]; # HD decoupling, F2 -$$ PL[25]=PLSH8U[F2]; # Eretic, F2 -$$ PL[27]=PLROE[F1]; # Shaka Spinlock -$$ PL[30]=PLCPDP[F2]; # dec. power, F2, 13C (=pl12) -$$ PL[31]=PLUSER2[F2]; # dec. power, F2, 13C, cw bilev -$$ # -$$ #shapes -$$ # -$$ SP[1]=PLSH1[F1]; # 90 deg selective F1 -$$ SP[2]=PLSH2[F1]; # 180 deg selective F1 -$$ SP[3]=PLSH3[F2]; # adiabatic 180 deg, F2, inversion -$$ SP[6]=PLSH7[F1]; # off-resonance presat F1 -$$ SP[7]=PLSH2[F2]; # adiabatic 180 deg, F2, refocussing -$$ SP[11]=PLSH8[F1]; # flip-back pulse, F1, H -$$ SP[14]=PLSH12[F2]; # adiab. bilev dec., F2, 13C -$$ SP[18]=PLSH15[F2]; # adiabatic 180 deg, F2, 13C, x-filter -$$ SP[19]=PLSH3[F1] +0.87; # 90 deg, F1, wet -$$ SP[20]=PLSH3[F1] -1.04; # 90 deg, F1, wet -$$ SP[21]=PLSH3[F1] +2.27; # 90 deg, F1, wet -$$ SP[22]=PLSH3[F1] -5.05; # 90 deg, F1, wet -$$ #SP[23]=PLSH[F1]; # 90 deg, F1, hadamard -$$ #SP[24]=PLSH[F1]; # 180 deg, F1, hadamard -$$ #SP[25]=PLSH[F2]; # 90 deg, F2, hadamard -$$ #SP[26]=PLSH[F2]; # 180 deg, F2, hadamard -$$ #SP[27]=PLSH[F3]; # 90 deg, F3, hadamard -$$ #SP[28]=PLSH[F3]; # 180 deg, F3, hadamard -$$ SP[29]=PLSH16[F1]; # adiabatic 180 deg, F1, z-spoil -$$ SP[31]=PLSH11[F2]; # adiab. dec., F2, 13C -$$ # -$$ SPNAM1=PNSH1[F1]; # -$$ SPNAM2=PNSH2[F1]; # -$$ SPNAM3=PNSH3[F2]; # -$$ SPNAM6=PNSH7[F1]; # -$$ SPNAM7=PNSH2[F2]; # -$$ SPNAM11=PNSH8[F1]; # -$$ SPNAM14=PNSH12[F2]; # -$$ SPNAM15=PNSH8U[F2]; # Eretic, F2 -$$ SPNAM18=PNSH15[F2]; # -$$ SPNAM19=PNSH3[F1]; # -$$ SPNAM20=PNSH3[F1]; # -$$ SPNAM21=PNSH3[F1]; # -$$ SPNAM22=PNSH3[F1]; # -$$ #SPNAM23=PNSH[]; # -$$ #SPNAM24=PNSH[]; # -$$ #SPNAM25=PNSH[]; # -$$ #SPNAM26=PNSH[]; # -$$ #SPNAM27=PNSH[]; # -$$ #SPNAM28=PNSH[]; # -$$ SPNAM29=PNSH16[F1]; # -$$ SPNAM31=PNSH11[F2]; # -$$ # -$$ SPOAL[1]=PASH1[F1]; # -$$ SPOAL[2]=PASH2[F1]; # -$$ SPOAL[3]=PASH3[F2]; # -$$ SPOAL[6]=PASH7[F1]; # -$$ SPOAL[7]=PASH2[F2]; # -$$ SPOAL[11]=PASH8[F1]; -$$ SPOAL[14]=PASH12[F2]; # -$$ SPOAL[18]=PASH15[F2]; # -$$ SPOAL[19]=PASH3[F1]; # -$$ SPOAL[20]=PASH3[F1]; # -$$ SPOAL[21]=PASH3[F1]; # -$$ SPOAL[22]=PASH3[F1]; # -$$ #SPOAL[23]=PASH[]; # -$$ #SPOAL[24]=PASH[]; # -$$ #SPOAL[25]=PASH[]; # -$$ #SPOAL[26]=PASH[]; # -$$ #SPOAL[27]=PASH[]; # -$$ #SPOAL[28]=PASH[]; # -$$ SPOAL[29]=PASH16[F1]; # -$$ SPOAL[31]=PASH11[F2]; # -$$ # -$$ #global -$$ # -$$ D[9]=TTOC[F1]; # -$$ D[16]=D_grad; # -$$ P[16]=P_grad1; # -$$ P[17]=P_mlev; # -$$ P[19]=P_grad2; # -$$ P[20]=P_mlev; # -$$ P[28]=P_hsqc; # -$$ # -##$RELAX= -##$BRUKER FILE EXP=pulseprogram -$$ # 1 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" -$$ ;hmbcgpndqf -$$ ;avance-version (02/07/01) -$$ ;HMBC -$$ ;2D H-1/X correlation via heteronuclear zero and double quantum -$$ ; coherence -$$ ;optimized on long range couplings -$$ ;no decoupling during acquisition -$$ ;using gradient pulses for selection -$$ ; -$$ ;$CLASS=HighRes -$$ ;$DIM=2D -$$ ;$TYPE= -$$ ;$SUBTYPE= -$$ ;$COMMENT= -$$ -$$ -$$ # 1 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/Avance.incl" 1 -$$ ;Avance.incl -$$ ; -$$ ;avance-version (07/01/22) -$$ ; -$$ ;$CLASS=HighRes Incl -$$ ;$COMMENT= -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ ;$Id: Avance1.incl,v 1.10.6.2 2007/01/22 13:54:46 ber Exp $ -$$ # 17 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" 2 -$$ -$$ # 1 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/Grad.incl" 1 -$$ ;Grad.incl - include file for Gradient Spectroscopy -$$ ; -$$ ;avance-version (02/05/31) -$$ ; -$$ ;$CLASS=HighRes Incl -$$ ;$COMMENT= -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ -$$ define list EA= -$$ -$$ -$$ -$$ ;$Id: Grad1.incl,v 1.7.10.1 2005/11/10 13:18:56 ber Exp $ -$$ # 18 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" 2 -$$ -$$ -$$ -$$ "p2=p1*2" -$$ "d0=3u" -$$ "d6=1s/(cnst13*2)" -$$ -$$ -$$ # 1 "mc_line 26 file C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf expanding definition part of mc command before ze" -$$ define delay MCWRK -$$ define delay MCREST -$$ "MCWRK = d1" -$$ "MCREST = d1 - d1" -$$ # 26 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" -$$ 1 ze -$$ # 1 "mc_line 26 file C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf expanding definition of mc command after ze" -$$ # 27 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" -$$ # 1 "mc_line 27 file C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf expanding start label for mc command" -$$ 2 MCWRK -$$ LBLF1, MCREST -$$ # 28 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" -$$ 3 p1 ph1 -$$ d6 -$$ p3:f2 ph3 -$$ d0 -$$ 50u setnmr2|0 setnmr0|34|32|33 -$$ p16:gp1 -$$ d16 -$$ p2 ph2 -$$ 50u -$$ p16:gp2 -$$ d16 -$$ d0 -$$ p3:f2 ph4 -$$ 4u -$$ p16:gp3 -$$ d16 -$$ 4u setnmr2^0 setnmr0^34^32^33 -$$ go=2 ph31 -$$ # 1 "mc_line 46 file C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf expanding mc command in line" -$$ MCWRK wr #0 if #0 zd id0 -$$ lo to LBLF1 times td1 -$$ # 47 "C:/Bruker/TOPSPIN/exp/stan/nmr/lists/pp/hmbcgpndqf" -$$ exit -$$ -$$ -$$ ph1=0 -$$ ph2=0 0 2 2 -$$ ph3=0 2 -$$ ph4=0 0 0 0 2 2 2 2 -$$ ph31=0 2 0 2 2 0 2 0 -$$ -$$ -$$ ;pl1 : f1 channel - power level for pulse (default) -$$ ;pl2 : f2 channel - power level for pulse (default) -$$ ;p1 : f1 channel - 90 degree high power pulse -$$ ;p2 : f1 channel - 180 degree high power pulse -$$ ;p3 : f2 channel - 90 degree high power pulse -$$ ;p16: homospoil/gradient pulse -$$ ;d0 : incremented delay (2D) [3 usec] -$$ ;d1 : relaxation delay; 1-5 * T1 -$$ ;d6 : delay for evolution of long range couplings -$$ ;d16: delay for homospoil/gradient recovery -$$ ;cnst13: = J(XH) long range -$$ ;in0: 1/(2 * SW(X)) = DW(X) -$$ ;nd0: 2 -$$ ;NS: 2 * n -$$ ;DS: 16 -$$ ;td1: number of experiments -$$ ;FnMODE: QF -$$ -$$ ;use gradient ratio: gp 1 : gp 2 : gp 3 -$$ ; 50 : 30 : 40.1 for C-13 -$$ ; 70 : 30 : 50.1 for N-15 -$$ -$$ ;for z-only gradients: -$$ ;gpz1: 50% for C-13, 70% for N-15 -$$ ;gpz2: 30% -$$ ;gpz3: 40.1% for C-13, 50.1% for N-15 -$$ -$$ ;use gradient files: -$$ ;gpnam1: SINE.100 -$$ ;gpnam2: SINE.100 -$$ ;gpnam3: SINE.100 -$$ -$$ -$$ -$$ ;$Id: hmbcgpndqf,v 1.2.8.1 2005/11/10 13:18:57 ber Exp $ -##$RELAX= -##$BRUKER FILE EXP=uxnmr.par -$$ ##TITLE= Parameter file, TOPSPIN Version 1.3 -$$ ##JCAMPDX= 5.0 -$$ ##DATATYPE= Parameter Values -$$ ##ORIGIN= Bruker BioSpin GmbH -$$ ##OWNER= Admin -$$ $$ 2011-03-29 10:26:06.953 -0500 nmrsu@CHEM-NMR-002 -$$ $$ C:/Bruker/TOPSPIN/conf/instr/spect/uxnmr.par -$$ ##$ACB= 1 -$$ ##$ACBTAT= (0..15) -0 88 72 50 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTBA= (0..15) -0 40 30 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTCTL= (0..15) -0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTDI= (0..15) -0 70 70 72 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTDM= (0..15) -0 8 25 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTFHI= (0..15) -0 243 600 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTFL= (0..15) -0 249 250 8 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTFLO= (0..15) -0 6 470 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTOUT= (0..15) -0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTPO= (0..15) -0 300000 50000 20000 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTPW= (0..15) -0 100 100 0 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTSB= (0..15) -0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 -$$ ##$ACBTY= -$$ ##$AQSBDHW= (0..31) -255 255 255 255 255 255 255 255 255 255 255 255 255 255 255 255 255 255 -255 255 255 255 255 255 255 255 255 255 255 255 255 255 -$$ ##$AQSBDID= 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4677-431 2333 --565.9-3594-616-3662 1704-1168 2105 313 4465-2063 5970-827 3473-2169 2309 --570-2003 3568-2954 2764-7512 385-3751 3906-2253 798-2042 2140-4313 2824 --574.1-2379 2546-4758 2857-2927 3157-4576 1466-301 5055-3201 3039-742 3470 --578.2-7123 1957-2266 1894-2784 1268-2757 2758-3766 2135-1241 4903 944 --582 5009 339 6540-1581 1199-2233 3866-1830 2862-3540 3481-975 882-5233 --586.1 1386-513 4438-1905 2930-2659 1944-4597 863-1726 4408-3373 4480-4068 --590.2 1535-7132 126-4593 1980-2970 1637-7085 1957-4598 4093-476 3391-4749 --594.3 2061-4464 2303-6635 1460-2599 5748-384 3812-245 4281-4762 3359-3347 --598.4 3760-3626 2144-4194 2581-2361 4255 16 3436-3970 2882-740 3308-2773 --602.5 6394-2071 5996 -$$ ===================================================== -$$ Start of Advanced Chemistry Development specific data -$$ ===================================================== -##$INTEGRALS=ACDTABLE(X1,X2,LogValue) -(7.0481,7.142,1.0003) -(7.2865,7.3793,1.977) - -$$ ===================================================== -$$ End of Advanced Chemistry Development specific data -$$ ===================================================== -##END=$$ End of the data block -##END=$$ End of the link block diff --git a/jsmol/data/test.molden b/jsmol/data/test.molden deleted file mode 100644 index 7f66108..0000000 --- a/jsmol/data/test.molden +++ /dev/null @@ -1,36 +0,0 @@ -[Molden Format] -[Atoms] AU - c 1 6 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 - c 2 6 0.26328251500000E+01 0.00000000000000E+00 0.00000000000000E+00 - c 3 6 0.39772391200000E+01 0.22811105800000E+01 0.00000000000000E+00 - c 4 6 0.26519736800000E+01 0.45664361600000E+01 0.00000000000000E+00 - c 5 6 0.14745780000000E-01 0.45672472200000E+01 0.00000000000000E+00 - c 6 6 -.13741491700000E+01 0.22901382700000E+01 0.00000000000000E+00 - c 7 6 -.41370281300000E+01 0.24102387600000E+01 0.00000000000000E+00 - c 8 6 -.57980578900000E+01 0.45340113000000E+00 0.00000000000000E+00 - c 9 6 -.85027705000000E+01 0.76075586000000E+00 0.00000000000000E+00 - c 10 6 -.10196831650000E+02 -.11774133800000E+01 0.00000000000000E+00 - c 11 6 -.12900696060000E+02 -.86303080000000E+00 0.00000000000000E+00 - c 12 6 -.14571246840000E+02 -.28115301000000E+01 0.00000000000000E+00 - c 13 6 -.17333660500000E+02 -.26726812700000E+01 0.00000000000000E+00 - c 14 6 -.18740348020000E+02 -.49389005200000E+01 0.00000000000000E+00 - c 15 6 -.21377539240000E+02 -.49160299400000E+01 0.00000000000000E+00 - c 16 6 -.22684232800000E+02 -.26200968300000E+01 0.00000000000000E+00 - c 17 6 -.21322141770000E+02 -.34933793000000E+00 0.00000000000000E+00 - c 18 6 -.18689594250000E+02 -.37210918000000E+00 0.00000000000000E+00 - h 19 1 -.10051886900000E+01 -.18035060800000E+01 0.00000000000000E+00 - h 20 1 0.36532777600000E+01 -.17972248600000E+01 0.00000000000000E+00 - h 21 1 0.60429937300000E+01 0.22719550500000E+01 0.00000000000000E+00 - h 22 1 0.36783039200000E+01 0.63599709300000E+01 0.00000000000000E+00 - h 23 1 -.10092967500000E+01 0.63634849400000E+01 0.00000000000000E+00 - h 24 1 -.49257092200000E+01 0.43275567500000E+01 0.00000000000000E+00 - h 25 1 -.50934513000000E+01 -.14952112900000E+01 0.00000000000000E+00 - h 26 1 -.92238891900000E+01 0.27060380500000E+01 0.00000000000000E+00 - h 27 1 -.94775235800000E+01 -.31232437200000E+01 0.00000000000000E+00 - h 28 1 -.13598215560000E+02 0.10880548600000E+01 0.00000000000000E+00 - h 29 1 -.13793650630000E+02 -.47333728800000E+01 0.00000000000000E+00 - h 30 1 -.17731902770000E+02 -.67439111500000E+01 0.00000000000000E+00 - h 31 1 -.22418985300000E+02 -.67008250700000E+01 0.00000000000000E+00 - h 32 1 -.24749834960000E+02 -.25940339500000E+01 0.00000000000000E+00 - h 33 1 -.22328960290000E+02 0.14555422200000E+01 0.00000000000000E+00 - h 34 1 -.17670679770000E+02 0.14236591300000E+01 0.00000000000000E+00 diff --git a/jsmol/data/test.spt b/jsmol/data/test.spt deleted file mode 100644 index 27a431a..0000000 --- a/jsmol/data/test.spt +++ /dev/null @@ -1,45 +0,0 @@ -function testing(a) { - background yellow - delay 1.0 - background orange - delay 1.0 -} - -testing(1) -background white -delay 1.0 -testing(2) -background red -delay 1.0 -javascript alert("ok") -background purple -delay 1.0 - -/** - - -for (var i = 0; i < 5; i++) { - set echo top left; - background white; - echo @i - moveto 2.0 { -957 -245 155 101.12} @{100.0 + i*10} 0.0 0.0 {0.75536114 1.1072346 0.5814115} 3.7178335 {0.0 0.0 0.0} -7.7600236 16.063284 0.0;; - if (i == 0) { - background red; - } else if (i == 1) { - background orange - } else { - switch(i) { - case 2: - background yellow - break; - case 3: - background green - break; - case 4: - background blue - break; - } - } - delay 1.0 - echo testing -} diff --git a/jsmol/data/troilite.cif b/jsmol/data/troilite.cif deleted file mode 100644 index b0b0b34..0000000 --- a/jsmol/data/troilite.cif +++ /dev/null @@ -1,62 +0,0 @@ -data_global -_chemical_name_mineral 'Troilite' -loop_ -_publ_author_name -'King H E' -'Prewitt C T' -_journal_name_full "Acta Crystallographica, Section B' -_journal_volume 38 -_journal_year 1982 -_journal_page_first 1877 -_journal_page_last 1887 -_publ_section_title -; - High-pressure and high-temperature polymorphism of iron sulfides (FeS) - Sample: T = 393 K, P = 0.0001 GPa -; -_chemical_formula_sum 'Fe S' -_cell_length_a 5.999 -_cell_length_b 5.999 -_cell_length_c 11.71 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 364.960 -_exptl_crystal_density_diffrn 4.800 -_symmetry_space_group_name_H-M 'P -6 2 c' -loop_ -_symmetry_equiv_pos_as_xyz - 'x,y,z' - '-x,-x+y,1/2+z' - '-x+y,-x,1/2-z' - 'y,x,-z' - '-y,x-y,z' - 'x-y,-y,1/2+z' - 'x,y,1/2-z' - '-x,-x+y,-z' - '-x+y,-x,z' - 'y,x,1/2+z' - '-y,x-y,1/2-z' - 'x-y,-y,-z' -loop_ -_atom_site_label -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -_atom_site_U_iso_or_equiv -Fe 0.37390 0.05020 0.12300 0.02166 -S1 0.00000 0.00000 0.00000 0.01216 -S2 0.33333 0.66667 0.01860 0.01520 -S3 0.66580 -0.00300 0.25000 0.01646 -loop_ -_atom_site_aniso_label -_atom_site_aniso_U_11 -_atom_site_aniso_U_22 -_atom_site_aniso_U_33 -_atom_site_aniso_U_12 -_atom_site_aniso_U_13 -_atom_site_aniso_U_23 -Fe 0.02338 0.02010 0.02501 0.01326 -0.00031 0.00092 -S1 0.01340 0.01340 0.00973 0.00670 0.00000 0.00000 -S2 0.01217 0.01217 0.02223 0.00608 0.00000 0.00000 -S3 0.01367 0.01203 0.02154 0.00643 0.00000 0.00000 diff --git a/jsmol/data/vasp.xml b/jsmol/data/vasp.xml deleted file mode 100644 index d3f31ec..0000000 --- a/jsmol/data/vasp.xml +++ /dev/null @@ -1,6978 +0,0 @@ - - - - vasp - 5.2.2 - 15Apr09 gamma-only parallel - LinuxPgi - 2010 02 16 - 15:05:56 - - - TiO2 - normal - 2 - 1 - 3 - 0.10000000 - 0 - F - F - F - 0.00000000 0.00000000 0.00000000 - PE - F - - - - 1 1 1 - 0.00000000 0.00000000 0.00000000 - 1.00000000 0.00000000 0.00000000 - 0.00000000 1.00000000 0.00000000 - 0.00000000 0.00000000 1.00000000 - 0.00000000 0.00000000 0.00000000 - - - 0.00000000 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1.7609 -1.2444 0.0000 O 0 0 0 0 0 0 0 0 0 6 - -1.1332 -1.3668 -0.0322 C 0 0 0 0 0 0 0 0 0 7 - -2.4751 -1.3926 -0.0708 C 0 0 0 0 0 0 0 0 0 8 - -1.5170 1.2824 -0.9030 H 0 0 0 0 0 0 0 0 0 9 - -1.5348 1.2719 0.9172 H 0 0 0 0 0 0 0 0 0 10 - 2.1836 1.3687 0.9536 H 0 0 0 0 0 0 0 0 0 11 - 2.2093 1.3894 -0.8598 H 0 0 0 0 0 0 0 0 0 12 - 0.2948 2.7516 -0.8711 H 0 0 0 0 0 0 0 0 0 13 - 0.2786 2.7417 0.9366 H 0 0 0 0 0 0 0 0 0 14 - -0.5288 -2.2986 -0.0302 H 0 0 0 0 0 0 0 0 0 15 - -3.0080 -2.3496 -0.1007 H 0 0 0 0 0 0 0 0 0 16 - -3.1062 -0.4974 -0.0738 H 0 0 0 0 0 0 0 0 0 17 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 1 7 1 0 0 0 - 2 4 1 0 0 0 - 2 6 2 0 0 0 - 3 10 1 0 0 0 - 3 5 1 0 0 0 - 3 9 1 0 0 0 - 4 11 1 0 0 0 - 4 5 1 0 0 0 - 4 12 1 0 0 0 - 5 14 1 0 0 0 - 5 13 1 0 0 0 - 7 8 2 0 0 0 - 7 15 1 0 0 0 - 8 17 1 0 0 0 - 8 16 1 0 0 0 -M END -$$$$ - vinylp56 - - created with ArgusLab version 4.0.1 - 8 7 0 0 0 0 0 0 0 0 0 V2000 - 1.0603 -0.2241 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5648 1.2125 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3180 2.0919 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7609 -1.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1836 1.3687 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2093 1.3894 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2948 2.7516 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2786 2.7417 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 8 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END - - -##$PEAKS= - - - - -##CAS REGISTRY NO=88-12-0 -##MOLFORM=C6 H9 N O -##MW=111 -##XUNITS=M/Z -##YUNITS=RELATIVE ABUNDANCE -##XFACTOR=1 -##YFACTOR=1 -##FIRSTX=14 -##LASTX=113 -##FIRSTY=60 -##MAXX=113 -##MINX=14 -##MAXY=9999 -##MINY=10 -##NPOINTS=43 -##PEAK TABLE=(XY..XY) -14,60 15,149 17,30 18,119 -25,20 26,279 27,1089 28,2409 -29,209 30,219 37,40 38,90 -39,629 40,259 41,1129 42,579 -43,70 44,50 50,10 51,30 -52,109 53,60 54,1019 55,709 -56,9999 57,369 58,10 64,10 -65,20 66,20 67,99 68,729 -69,129 70,20 80,70 81,20 -82,759 83,619 84,50 110,199 -111,4959 112,359 113,20 -##END= -##END= diff --git a/jsmol/data/virus.png b/jsmol/data/virus.png deleted file mode 100644 index 9c31b91..0000000 Binary files a/jsmol/data/virus.png and /dev/null differ diff --git a/jsmol/data/water.xodydata b/jsmol/data/water.xodydata deleted file mode 100644 index b736467..0000000 --- a/jsmol/data/water.xodydata +++ /dev/null @@ -1,2284 +0,0 @@ - - - - - Water - Liquid (Standard State) - H2O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -PBC -TEMP_INIT=298.15 -TEMP_MIN=273.15 -TEMP_MAX=373.15 -TIME_STEP=2.000 -GROUP_BASE -LIQUID -CUT_OFF=5.72 -ISEED=1917 -VOLUME_MIN=100.0 -VOLUME_MAX=10000.0 -SHAKE_ANGLE_BOND -NVT -6_12 -COMP_NAME=H2O - - - diff --git a/jsmol/data/water.xyz.gz b/jsmol/data/water.xyz.gz deleted file mode 100644 index b346079..0000000 Binary files a/jsmol/data/water.xyz.gz and /dev/null differ diff --git a/jsmol/js/JSmolJME.js b/jsmol/js/JSmolJME.js deleted file mode 100644 index 7452ec4..0000000 --- a/jsmol/js/JSmolJME.js +++ /dev/null @@ -1,629 +0,0 @@ -// JSmolJME.js Bob Hanson hansonr@stolaf.edu 6/14/2012 - -// see http://peter-ertl.com/jsme - -// BH 12/3/2017 8:56:35 PM two JSME applets on a page fail. -// BH 2/16/2017 2:09:40 PM uses show chemical jme not show chemical/file=jme -// BH 4/24/2016 10:51:22 PM adds getjsmeh Jmol script to derive jsme with H atoms from NCI mrv -// BH 9/15/2015 18:10:25 jmolAtoms no var -// BH 6/19/2015 5:36:23 PM fix for Jmol mouse hook t.x.baseVal not implemented fully on iOS -// BH 3/26/2015 6:13:01 PM SMILES fix for stereochem in rings losing H atoms -// BH 9/13/2014 2:24:29 PM SMILES fix again -// BH 9/2/2014 6:56:42 PM SMILES fix for quaternary carbon with stereochemistry -// BH 3/1/2014 4:31:18 PM fix for evaluate returning atom sets as arrays -// BH 1/27/2014 8:37:06 AM adding Info.viewSet -// BH 12/4/2013 7:44:26 PM fix for JME independent search box -// BH 5/25/2017 5:11:17 AM removing Jmol changes to JSME SMILES. Problem is with incomplete assignment of H stereochemistry, as in CC[C@@H](C)[H] -/* - - Only HTML5 version (JSME) is supported. - - JME 2D option -- use - - Jmol.getJMEApplet(id, Info) - Jmol.getJMEApplet(id, Info, linkedApplet) - - no option for getJMEAppletHtml(), but instead we indicate the - target div using Info.divId. - - linkedApplet puts JME into INFO block for that applet; - use Jmol.showInfo(jme,true/false) to show/hide JME applet with id "jme" - - JME licensing: http://www.molinspiration.com/jme/doc/index.html - note that required boilerplate: "JME Editor courtesy of Peter Ertl, Novartis" - - API includes: - - Jmol.jmeSmiles = function(jme, withStereoChemistry); - - // returns SMILES string - - Jmol.jmeGetFile = function(jme, asJME) - - // retrieves structure as JME or MOL data - - Jmol.jmeReadMolecule = function(jme, jmeOrMolData); - - // loads JME or MOL data into the app - // JME data is recognized as a single line with no line ending - - - Jmol.jmeReset = function(jme); - - // clears the app - - Jmol.jmeOptions = function(jme, options); - - - All other methods are private to JSmolJME.js - - - - -*/ - - -;(function (Jmol, document) { - - Jmol._JMEApplet = function(id, Info, linkedApplet, checkOnly) { - this._isJME = true; - this._isJava = false;//(Info.use && (Info.use.toUpperCase() != "HTML5")) - this._jmolType = "Jmol._JME" + (this._isJava ? "(JAVA)" : "(HTML5)"); - this._viewType = "JME"; - if (checkOnly) - return this; - window[id] = this; - Jmol._setObject(this, id, Info); - this._options = Info.options; - (this._options.indexOf("autoez") < 0) && (this._options += ",autoez"); - (this._options.indexOf("canonize") < 0) && (this._options += ",nocanonize"); - this._setCheck(true); - this._editEnabled = true; - this._editOptions = Info.editOptions || "editEnabled;"; - this._setEditOptions(); - this._editMol = ""; - this._highlightColor = Info.highlightColor || 1; - if (this._viewSet != null) { - this._options += ",star"; - } - var jmol = this._linkedApplet = linkedApplet; - this._hasOptions = Info.addSelectionOptions; - this._readyFunction = Info.readyFunction; - this._ready = false; - this._jarPath = Info.jarPath; - this._jarFile = Info.jarFile; - if (jmol) - this._console = jmol._console; - Jmol._setConsoleDiv(this._console); - this._isEmbedded = !Info.divId; - this._divId = Info.divId || this._id + "_jmeappletdiv"; - if (Jmol._document) { - if (jmol) { - jmol._2dapplet = this; - var id = jmol._id + "_2dappletdiv"; - if (this._isEmbedded) - this._divId = id; - var d = Jmol._document; - Jmol._document = null; - Jmol.$html(this._divId, this.create()); - if (this._isEmbedded) { - Jmol.$("#"+id)[0].style.zIndex = Jmol._z.header - 1; - } - Jmol._document = d; - this.__showContainer(false, false); - } else { - this.create(); - } - } - return this; - } - - Jmol._JMEApplet._get = function(id, Info, linkedApplet, checkOnly) { - - // requires JmolJME.js and JME.jar - // Jmol.getJMEApplet("jme", Info) - // window.JME will be created as the return to this function - - Info || (Info = {}); - var DefaultInfo = { - width: 300, - height: 300, - jarPath: "jme", - jarFile: "JME.jar", - use: "HTML5", - structureChangedCallback: null, // could be myFunction; first parameter will be reference to this object - editOptions: "editEnabled", - highlightColor: 1, // 1-6 - options: "autoez" - // see http://www2.chemie.uni-erlangen.de/services/fragment/editor/jme_functions.html - // rbutton, norbutton - show / hide R button - // hydrogens, nohydrogens - display / hide hydrogens - // query, noquery - enable / disable query features - // autoez, noautoez - automatic generation of SMILES with E,Z stereochemistry - // nocanonize - SMILES canonicalization and detection of aromaticity supressed - // nostereo - stereochemistry not considered when creating SMILES - // reaction, noreaction - enable / disable reaction input - // multipart - possibility to enter multipart structures - // number - possibility to number (mark) atoms - // depict - the applet will appear without editing butons,this is used for structure display only - }; - Jmol._addDefaultInfo(Info, DefaultInfo); - var applet = new Jmol._JMEApplet(id, Info, linkedApplet, checkOnly); - return (checkOnly ? applet : Jmol._registerApplet(id, applet)); - } - - jsmeOnLoad = Jmol._JMEApplet.onload = function() { - for (var i in Jmol._applets) { - var app = Jmol._applets[i] - if (app._isJME && !app._isJava && !app._ready) { - app._applet = new JSApplet.JSME(app._divId, app.__Info); - app._applet.options(app._options); - var f = ""; - var theapp = app; - if (app._viewSet) { - f = function(event){theapp._myEditCallback(theapp, event);}; - -// f = "(function(){" + app._id + "._myEditCallback()})"; - } else if (app.__Info.structureChangedCallback) { - f = function(event){theapp.__Info.structureChangedCallback(theapp, event);}; -// var m = app.__Info.structureChangedCallback; -// if (!m.endsWith(")")) -// m += "()"; -// f = "(function(a,b,c,d){"+m.replace(/\(\)/, "(" + app._id +",a,b,c,d)") + "})"; - } - if (f) - app._applet.setAfterStructureModifiedCallback(f); -// app._applet.setNotifyStructuralChangeJSfunction(f); - app._ready = true; - if (app._isEmbedded && app._linkedApplet._ready && app.__Info.visible) - app._linkedApplet.show2d(true); - Jmol._setReady(app); - //app._setSVG(); - } - } - } - -;(function(proto){ - - proto.create = function() { - var s = ""; - if (this._isJava) { - var w = (this._linkedApplet ? "2px" : this._containerWidth); - var h = (this._linkedApplet ? "2px" : this._containerHeight); - s = '' - + '' - + ''; - } else if (this._isEmbedded) { - return this._code = ""; - } - if (this._hasOptions) - s += Jmol._getGrabberOptions(this); - return this._code = Jmol._documentWrite(s); - } - - proto._checkDeferred = function(script) { - return false; - } - - proto._search = function(query){ - Jmol._search(this, query); - } - - proto._searchDatabase = function(query, database, _jme_searchDatabase){ - this._showInfo(false); - this._searchQuery = database + query; - if (database == "$") - query = "$" + query; // 2D variant; will be $$caffeine - var dm = database + query; - this._loadFile(dm, {chemID: this._searchQuery}); - } - - proto._loadFile = function(fileName, params, _jme_loadFile){ - var chemID = (params ? params.chemID : fileName); - this._showInfo(false); - this._thisJmolModel = "" + Math.random(); - var me = this; - Jmol._loadFileData(this, fileName, function(data){me.__loadModel(data, chemID)}, function() {me.__loadModel(null, chemID)}); - } - - proto.__loadModel = function(jmeOrMolData, chemID, viewID, _jme__loadModel) { - System.out.println("__loadModel") - if (jmeOrMolData == null) - return; - Jmol.jmeReadMolecule(this, jmeOrMolData); - if (this._viewSet != null) - Jmol.View.updateView(this, {chemID:chemID, data:jmeOrMolData, viewID: viewID}); - } - - proto._loadModelFromView = function(view, _jme_loadModelFromView) { - // request from Jmol.View to update view with view.JME.data==null or needs changing - var rec = view.JME; - this._currentView = view; - if (rec.data != null) { - this.__loadModel(rec.data, view.info.chemID, view.info.viewID); - } else if (rec.chemID != null) { - Jmol._searchMol(this, view.info.chemID, null, false); - } else { - rec = view.Jmol; - if (rec) { - this._show2d(true, rec.applet); - } - } - var me = this; - } - - proto._reset = function(_jmol_resetView) { - this._script("clear"); - } - - proto._updateView = function(_jme_updateView) { - // called from model change without chemical identifier, possibly by user action and call to Jmol.updateView(applet) - if (this._viewSet != null) { - this._search("$" + this._getSmiles()) - } - var me = this; - // missing View.updateView? - } - - proto._setCheck = function(b, why) { - this._checkEnabled = b; - } - - proto._setEditOptions = function(o) { - o || (o = this._editOptions); - o = o.toLowerCase(); - if (o.indexOf("edit") >= 0) - this._editEnabled = (o.indexOf("editdisable") < 0); - } - -// proto._setSVG = function() { -// var me = this; -// Jmol._$(this._divId).find("div").each(function(){this._applet = me}) -// this._starPressed = false; -// } - - proto._enableEdit = function(tf) { - this._editEnabled = tf; - //this._setSVG(); - } - -// Jmol._jmeHook = function(a, e) { -// alert("hooked") -// // called from within function C(a) in JSME code -// // a is the function to send this event to using apply -// var d; -// return (!(d = e.target) || !(d._applet || (d = Jmol.$closest(d, 'div')[0])) || !d || !d._applet ? a : d._applet.__allowEvent(a, e)); -// } - -// proto.__allowEvent = function(a, e){ -// alert("allowing event") -// var t; -// if(!e || !(t = e.target) || "DIV rect line text polygon ellipse path".indexOf("" + t.tagName) < 0){ -// // cancel only these specific tags -// return a; -// } -// -// var isKey = (e.type.indexOf("key") >= 0); -// if (!this._editEnabled && isKey) { -/// // cancel all keyboard events -// return 0; -// } -// if ("dblclick mousedown mouseup".indexOf(e.type) < 0) { -// // cancel only these specific events -// return a; -// } -// var x = 200; -// var y = 200; -// try { -// x = parseInt(t.getAttribute("x"));//(t.textContent ? t.x.baseVal[0].value : t.points ? t.animatedPoints[0].x : isKey || !t.x && !t.x1 ? 200 : (t.x || t.x1).baseVal.value); -// y = parseInt(t.getAttribute("y"));//(t.textContent ? t.y.baseVal[0].value : t.points ? t.animatedPoints[0].y : isKey || !t.x && !t.x1 ? 200 : (t.y || t.y1).baseVal.value); -// } catch(e) { -// } -// // when editing is disabled, only the star key and main-panel clicking will be allowed -// var isStar = (x >= 100 && x < 124 && y < 24); // fifth icon from the left on top row -// var isMain = (x > 25 && y > 50 || x == 0 && y == 0 && t.width.baseVal.value > 100 && t.height.baseVal.value > 100); -// if (isStar || this._editEnabled && !isMain) -// this._starPressed = isStar; -// var ok = (isStar || this._editEnabled || isMain && this._starPressed); -// return (ok ? a : 0); -// } - - proto._myEditCallback = function(me, event,_jme_myEditCallback) { - // direct callback from JSME applet - var data = this._applet.jmeFile().replace(/\:1/g,""); - this._editMol = this._editMol.replace(/\:1/g,""); - if (this._checkEnabled && !this._editEnabled) { - // data is not null, and we don't allow editing - // data is null, and we don't allow clearing - this._editEnabled && data && (this._editMol = data); /// was .editEnabled - if (data && data != this._editMol) { - var me = this; - var m = me._editMol; - setTimeout(function(){ - me._setCheck(false, "sorry"); - (m ? me._applet.readMolecule(m) : me._applet.reset()); - //me._setSVG(); - me._editMol = me._applet.jmeFile(); - },150); - return; - } - } - var me = this; - setTimeout(function() {me._setCheck(true, "callback")}, 10); - data && (this._editMol = data); - if (this._viewSet == null) - return; - if (event.action == "readMolFile" || event.action == "readJME") { - // JSME marks the selected atom in the third from last column! - this._molData = this._applet.molFile().replace(/1 0 0\n/g, "0 0 0\n"); - setTimeout(function() {jme.__updateAtomCorrelation()},10); - return; - } - var a = this._applet.molFile().replace(/1 0 0\n/g, "0 0 0\n").split("V2000")[1]; - var b = ("" + this._molData).replace(/1 0 0\n/g, "0 0 0\n").split("V2000")[1]; - if (a != b) { - this._molData = ""; - this._thisJmolModel = null; - return this.__clearAtomSelection(false); - } - // not a structural change - var data = this._applet.jmeFile(); - if (data.indexOf(":") < 0) - return this.__clearAtomSelection(true); - data = data.split(" "); - var n = parseInt(data[0]); - var iAtom = 0; - for (var i = 0; i < n; i++) - if (!this.__atomSelection[i + 1] && data[i*3 + 2].indexOf(":") >= 0) { - iAtom = i + 1; - break; - } - if (iAtom <= 0) - return; - var A = []; - var map = this._currentView.JME.atomMap; - A.push(map == null ? iAtom : map.toJmol[iAtom]); - - - Jmol.View.updateAtomPick(this, A); - this._updateAtomPick(A); - if (this._atomPickCallback) - setTimeout(this._atomPickCallback+"([" + iAtom + "])",10); - } - - proto.__updateAtomCorrelation = function(){ - if (this._viewSet && this._currentView) { - var v = this._currentView; - v.JME.data = this._molData; - v.JME.atomMap = (v.Jmol && v.Jmol.applet? v.Jmol.applet._getAtomCorrelation(this._molData,false) : null); - } - - } - proto.__clearAtomSelection = function(andUpdate) { - System.out.println("clearAtomSelection"); - this.__atomSelection = []; - this._applet.jmeFile() && this._applet.resetAtomColors(1); - if (andUpdate) - Jmol.View.updateAtomPick(this, []); - } - - proto._updateAtomPick = function(A, _jme_updateAtomPick) { - this._applet.jmeFile() && this._applet.resetAtomColors(1); - if (A.length == 0) - return; - var B = []; - var C = []; - var j; - var map = this._currentView.JME.atomMap; - for (var i = 0; i < A.length; i++) { - C[j = (map == null ? A[i] : map.fromJmol[A[i]])] = 1; - B.push(j); - B.push(this._highlightColor); - } - System.out.println("JME setting atom colors " + B.join(",")) - this._applet.setAtomBackgroundColors(1, B.join(",")); - this.__atomSelection = C; - } - - proto._showInfo = Jmol._Applet.prototype._showInfo; - proto._show = Jmol._Applet.prototype._show; - - proto._show = function(tf) { - var x = (!tf ? 2 : "100%"); - Jmol.$setSize(Jmol.$(this, "object"), x, x); - if (!this._isJava) { - Jmol.$setVisible(Jmol.$(this, "appletdiv"), tf); - if (this._isEmbedded && !tf) - Jmol.$setVisible(Jmol.$(this._linkedApplet, "2dappletdiv"), false); - } - } - - proto._show2d = function(toJME, jmol) { - jmol || (jmol = this._linkedApplet); - if (jmol) { - var jme = this._applet; - if (jme == null && this._isJava) - jme = this._applet = Jmol._getElement(this, "object"); - var isOK = true; - var jmeSMILES = null; - if (this._viewSet != null) { - isOK = false; - } else if (jme != null) { - jmeSMILES = this._getSmiles(); - //alert(jmeSMILES) - // testing here to see that we have the same structure as in the JMOL applet - // feature change here --- evaluation of an atom set returns an array now, not an uninterpretable string - // had "/noncanonical/" here - but this is not necessary. Jmol will convert this - - var script = "{*}.find('SMILES', '" + jmeSMILES.replace(/\\/g,"\\\\")+ "')" - var jmolAtoms = (jmeSMILES ? jmol._evaluate(script) : []); - var isOK = (jmolAtoms.length > 0); - } - if (!isOK) { - if (toJME) { - this._loadFromJmol(jmol); - } else { - // toJmol - if (jmeSMILES) - Jmol.script(jmol, "load \"$" + jmeSMILES + "\""); - } - } - } - if (this._linkedApplet) { - //this.__showContainer(toJME, true); - this._showInfo(!toJME); - } - } - - proto._loadFromJmol = function(jmol, format) { - format || (format = "jme"); - //alert("OK, loading from Jmol here" + (xxjme=jme) + " " + Clazz.getStackTrace()); - if (format == "jmeh") { - if (!this._getjmeh) { - this._getjmeh = true; - var f = "function getJMEHs() {select visible;var x= show(\"chemical mrv\");var x2 = x.split('x2=\"')[2].split('\"')[1].split(\" \");var y2 = x.split('y2=\"')[2].split('\"')[1].split(' ');var el = x.split('elementType=\"')[2].split('\"')[1].split(' ');var s = '' + {*}.size + ' ' + {*}.bonds.size + ' ' + el.join(x2).join(y2).join(' ').replace('\\n',' ');var b = x.split('W<') ? -1 : bi.find('>H<') ? -2 : bi.split('order=\"')[2].split('\"')[1]); s += ' ' + at + ' ' + n};return s}" - jmol._scriptWait(f); - } - var data = jmol._evaluate("getJMEHs()") - format = "jme" - } else { - var data = jmol._evaluate("script('select visible;show chemical "+format+"')"); - } - this._molData = data; - if (!this._applet)return; - this._setCheck(false, "readmoldata"); - if (this._molData) { - //alert(format + " " + data + " reading " + this._molData) - Jmol.jmeReadMolecule(this, this._molData); -// this._applet.readMolecule(this._molData); - this._molData = this._applet.molFile(); - this.__updateAtomCorrelation(); - } else { - this._applet.reset(); - this._molData = ""; - } - this._editMol = this._applet.jmeFile(); - //this._setSVG(); - } - - proto.__showContainer = function(tf, andShow) { - var jmol = this._linkedApplet; - var mydiv = Jmol.$(jmol, "2dappletdiv"); - if (this._isJava) { - var w = (tf ? "100%" : 2); - var h = (tf ? "100%" : 2); - Jmol.$setSize(mydiv, w, h); - if (andShow) - Jmol.$setSize(Jmol.$(this, "object"), w, h); - } else { - Jmol.$setVisible(mydiv, tf); - } - } - - proto._script = function(script) { - // a little scripting language for JME! - // print - var list = script.split(";"); - for (i = 0; i < list.length; i++) { - switch (list[i].split(" ")[0].trim().toLowerCase()) { - case "print": - // only FF and Chrome right now. Maybe Safari - var svg = Jmol.$("#" + this._divId).find("svg")[0]; - var img = new Image(); - var me = this; - img.onload = function() { - var canvas = document.createElement("canvas"); - var ctx = canvas.getContext('2d'); - ctx.clearRect( 0, 0, (canvas.width = svg.width.animVal.value - 5), (canvas.height = svg.height.animVal.value)); - ctx.drawImage(img, 0, 0); - // throw out "data:image/png;base64," because we will reconstruct that if we need to, and we might not - Jmol._saveFile(me._id + ".png", canvas.toDataURL("image/png")); - } - img.src = "data:image/svg+xml;base64," + btoa(svg.outerHTML); - break; - } - } - } - - proto._getSmiles = function(withStereoChemistry) { - var s = (arguments.length == 0 || withStereoChemistry ? this._applet.smiles() : this._applet.nonisomericSmiles()); -// s = s.replace(/\:1/g,""); -// s = s.replace(/@H/g,"@~").replace(/H/g,"") -// s = s.replace(/\/\[\]/g,"/[H]") -// s = s.replace(/\\\[\]/g,"\\[H]") -// s = s.replace(/\[\]\//g,"[H]/") -// s = s.replace(/\[\]\\/g,"[H]\\") -// s = s.replace(/\[\]/g,"") -// // but change [C@][H] to [C@H] and [C@]1[H] to [C@@H]1 -// s = s.replace(/\@\]\(\)/g,"@H]") -// s = s.replace(/\@\](\d+)\(\)/g,"@@H]$1") -// s = s.replace(/\@\@\@/g,"@") -// s = s.replace(/\(\)/g,""); -// s = s.replace(/@~/g,"@H"); -// if (s.lastIndexOf(")") == s.length - 1) -// s += "[H]" - //alert("JSmolJME s is now " + s) - return s; - } - - proto._getMol = function() { - return this._applet.molFile(); - } - -})(Jmol._JMEApplet.prototype); - - ////// additional API for JME ///////// - - // see also http://www2.chemie.uni-erlangen.de/services/fragment/editor/jme_functions.html - - // The final replacement here is to remove markings from star option. - - Jmol.jmeSmiles = function(jme, withStereoChemistry) { - var s = jme._getSmiles(); - //alert(s) - return s; - } - - Jmol.jmeReadMolecule = function(jme, jmeOrMolData) { - // JME data is a single line with no line ending - jme._setCheck(false, "readmolecule"); - jmeOrMolData = jmeOrMolData.trim(); - if (jmeOrMolData.indexOf("\n") < 0 && jmeOrMolData.indexOf("\r") < 0) - jme._applet.readMolecule(jmeOrMolData); - else - jme._applet.readMolFile(jmeOrMolData); - jme._molData = jme._applet.molFile(); - jme._editMol = jme._applet.jmeFile(); - //jme._setSVG(); - } - - Jmol.jmeGetFile = function(jme, asJME) { - jme._molData = jme._applet.molFile(); - return (asJME ? jme._applet.jmeFile() : jme._molData); - } - - Jmol.jmeReset = function(jme) { - jme._applet.reset(); - } - - Jmol.jmeOptions = function(jme, options) { - jme._applet.options(options); - } - -// doesn't work because of the way JSME is created using frames and SVG. -// -// Jmol.getJSVAppletHtml = function(applet, Info, linkedApplet) { -// if (Info) { -// var d = Jmol._document; -// Jmol._document = null; -// applet = Jmol.getJMEApplet(applet, Info, linkedApplet); -// Jmol._document = d; -// } -// return applet._code; -// } - - -})(Jmol, document); - - diff --git a/legacy/JSmol.GLmol.min.js b/legacy/JSmol.GLmol.min.js deleted file mode 100644 index 215ffcd..0000000 --- a/legacy/JSmol.GLmol.min.js +++ /dev/null @@ -1,393 +0,0 @@ -var THREE=THREE||{REVISION:"49"};self.Int32Array||(self.Int32Array=Array,self.Float32Array=Array); -(function(){for(var a=0,b=["ms","moz","webkit","o"],c=0;c>16&255)/255;this.g=(a>>8&255)/255;this.b=(a&255)/255;return this},lerpSelf:function(a,b){this.r+=(a.r-this.r)*b;this.g+=(a.g-this.g)*b;this.b+=(a.b-this.b)*b;return this},getHex:function(){return Math.floor(255*this.r)<<16^Math.floor(255*this.g)<<8^Math.floor(255*this.b)},getContextStyle:function(){return"rgb("+Math.floor(255*this.r)+","+Math.floor(255*this.g)+","+Math.floor(255*this.b)+")"},clone:function(){return(new THREE.Color).setRGB(this.r,this.g,this.b)}}; -THREE.Vector2=function(a,b){this.x=a||0;this.y=b||0}; -THREE.Vector2.prototype={constructor:THREE.Vector2,set:function(a,b){this.x=a;this.y=b;return this},copy:function(a){this.x=a.x;this.y=a.y;return this},add:function(a,b){this.x=a.x+b.x;this.y=a.y+b.y;return this},addSelf:function(a){this.x+=a.x;this.y+=a.y;return this},sub:function(a,b){this.x=a.x-b.x;this.y=a.y-b.y;return this},subSelf:function(a){this.x-=a.x;this.y-=a.y;return this},multiplyScalar:function(a){this.x*=a;this.y*=a;return this},divideScalar:function(a){a?(this.x/=a,this.y/=a):this.set(0, -0);return this},negate:function(){return this.multiplyScalar(-1)},dot:function(a){return this.x*a.x+this.y*a.y},lengthSq:function(){return this.x*this.x+this.y*this.y},length:function(){return Math.sqrt(this.lengthSq())},normalize:function(){return this.divideScalar(this.length())},distanceTo:function(a){return Math.sqrt(this.distanceToSquared(a))},distanceToSquared:function(a){var b=this.x-a.x;a=this.y-a.y;return b*b+a*a},setLength:function(a){return this.normalize().multiplyScalar(a)},lerpSelf:function(a, -b){this.x+=(a.x-this.x)*b;this.y+=(a.y-this.y)*b;return this},equals:function(a){return a.x===this.x&&a.y===this.y},isZero:function(){return 1E-4>this.lengthSq()},clone:function(){return new THREE.Vector2(this.x,this.y)}};THREE.Vector3=function(a,b,c){this.x=a||0;this.y=b||0;this.z=c||0}; -THREE.Vector3.prototype={constructor:THREE.Vector3,set:function(a,b,c){this.x=a;this.y=b;this.z=c;return this},setX:function(a){this.x=a;return this},setY:function(a){this.y=a;return this},setZ:function(a){this.z=a;return this},copy:function(a){this.x=a.x;this.y=a.y;this.z=a.z;return this},add:function(a,b){this.x=a.x+b.x;this.y=a.y+b.y;this.z=a.z+b.z;return this},addSelf:function(a){this.x+=a.x;this.y+=a.y;this.z+=a.z;return this},addScalar:function(a){this.x+=a;this.y+=a;this.z+=a;return this}, -sub:function(a,b){this.x=a.x-b.x;this.y=a.y-b.y;this.z=a.z-b.z;return this},subSelf:function(a){this.x-=a.x;this.y-=a.y;this.z-=a.z;return this},multiply:function(a,b){this.x=a.x*b.x;this.y=a.y*b.y;this.z=a.z*b.z;return this},multiplySelf:function(a){this.x*=a.x;this.y*=a.y;this.z*=a.z;return this},multiplyScalar:function(a){this.x*=a;this.y*=a;this.z*=a;return this},divideSelf:function(a){this.x/=a.x;this.y/=a.y;this.z/=a.z;return this},divideScalar:function(a){a?(this.x/=a,this.y/=a,this.z/=a): -this.z=this.y=this.x=0;return this},negate:function(){return this.multiplyScalar(-1)},dot:function(a){return this.x*a.x+this.y*a.y+this.z*a.z},lengthSq:function(){return this.x*this.x+this.y*this.y+this.z*this.z},length:function(){return Math.sqrt(this.lengthSq())},lengthManhattan:function(){return Math.abs(this.x)+Math.abs(this.y)+Math.abs(this.z)},normalize:function(){return this.divideScalar(this.length())},setLength:function(a){return this.normalize().multiplyScalar(a)},lerpSelf:function(a,b){this.x+= -(a.x-this.x)*b;this.y+=(a.y-this.y)*b;this.z+=(a.z-this.z)*b;return this},cross:function(a,b){this.x=a.y*b.z-a.z*b.y;this.y=a.z*b.x-a.x*b.z;this.z=a.x*b.y-a.y*b.x;return this},crossSelf:function(a){var b=this.x,c=this.y,d=this.z;this.x=c*a.z-d*a.y;this.y=d*a.x-b*a.z;this.z=b*a.y-c*a.x;return this},distanceTo:function(a){return Math.sqrt(this.distanceToSquared(a))},distanceToSquared:function(a){return(new THREE.Vector3).sub(this,a).lengthSq()},getPositionFromMatrix:function(a){this.x=a.elements[12]; -this.y=a.elements[13];this.z=a.elements[14];return this},getRotationFromMatrix:function(a,b){var c=b?b.x:1,d=b?b.y:1,e=b?b.z:1,f=a.elements[0]/c,h=a.elements[4]/d,c=a.elements[1]/c,d=a.elements[5]/d,j=a.elements[9]/e,k=a.elements[10]/e;this.y=Math.asin(a.elements[8]/e);e=Math.cos(this.y);1E-5this.lengthSq()},clone:function(){return new THREE.Vector3(this.x,this.y,this.z)}};THREE.Vector4=function(a,b,c,d){this.x=a||0;this.y=b||0;this.z=c||0;this.w=void 0!==d?d:1}; -THREE.Vector4.prototype={constructor:THREE.Vector4,set:function(a,b,c,d){this.x=a;this.y=b;this.z=c;this.w=d;return this},copy:function(a){this.x=a.x;this.y=a.y;this.z=a.z;this.w=void 0!==a.w?a.w:1;return this},add:function(a,b){this.x=a.x+b.x;this.y=a.y+b.y;this.z=a.z+b.z;this.w=a.w+b.w;return this},addSelf:function(a){this.x+=a.x;this.y+=a.y;this.z+=a.z;this.w+=a.w;return this},sub:function(a,b){this.x=a.x-b.x;this.y=a.y-b.y;this.z=a.z-b.z;this.w=a.w-b.w;return this},subSelf:function(a){this.x-= -a.x;this.y-=a.y;this.z-=a.z;this.w-=a.w;return this},multiplyScalar:function(a){this.x*=a;this.y*=a;this.z*=a;this.w*=a;return this},divideScalar:function(a){a?(this.x/=a,this.y/=a,this.z/=a,this.w/=a):(this.z=this.y=this.x=0,this.w=1);return this},negate:function(){return this.multiplyScalar(-1)},dot:function(a){return this.x*a.x+this.y*a.y+this.z*a.z+this.w*a.w},lengthSq:function(){return this.dot(this)},length:function(){return Math.sqrt(this.lengthSq())},normalize:function(){return this.divideScalar(this.length())}, -setLength:function(a){return this.normalize().multiplyScalar(a)},lerpSelf:function(a,b){this.x+=(a.x-this.x)*b;this.y+=(a.y-this.y)*b;this.z+=(a.z-this.z)*b;this.w+=(a.w-this.w)*b;return this},clone:function(){return new THREE.Vector4(this.x,this.y,this.z,this.w)}};THREE.Frustum=function(){this.planes=[new THREE.Vector4,new THREE.Vector4,new THREE.Vector4,new THREE.Vector4,new THREE.Vector4,new THREE.Vector4]}; -THREE.Frustum.prototype.setFromMatrix=function(a){var b,c=this.planes,d=a.elements;a=d[0];b=d[1];var e=d[2],f=d[3],h=d[4],j=d[5],k=d[6],l=d[7],m=d[8],n=d[9],q=d[10],p=d[11],r=d[12],u=d[13],s=d[14],d=d[15];c[0].set(f-a,l-h,p-m,d-r);c[1].set(f+a,l+h,p+m,d+r);c[2].set(f+b,l+j,p+n,d+u);c[3].set(f-b,l-j,p-n,d-u);c[4].set(f-e,l-k,p-q,d-s);c[5].set(f+e,l+k,p+q,d+s);for(a=0;6>a;a++)b=c[a],b.divideScalar(Math.sqrt(b.x*b.x+b.y*b.y+b.z*b.z))}; -THREE.Frustum.prototype.contains=function(a){for(var b=this.planes,c=a.matrixWorld,d=c.elements,c=-a.geometry.boundingSphere.radius*c.getMaxScaleOnAxis(),e=0;6>e;e++)if(a=b[e].x*d[12]+b[e].y*d[13]+b[e].z*d[14]+b[e].w,a<=c)return!1;return!0};THREE.Frustum.__v1=new THREE.Vector3; -THREE.Ray=function(a,b){function c(a,b,c){r.sub(c,a);y=r.dot(b);D=u.add(a,s.copy(b).multiplyScalar(y));return z=c.distanceTo(D)}function d(a,b,c,d){r.sub(d,b);u.sub(c,b);s.sub(a,b);w=r.dot(r);C=r.dot(u);g=r.dot(s);E=u.dot(u);Q=u.dot(s);na=1/(w*E-C*C);R=(E*g-C*Q)*na;P=(w*Q-C*g)*na;return 0<=R&&0<=P&&1>R+P}this.origin=a||new THREE.Vector3;this.direction=b||new THREE.Vector3;var e=1E-4;this.setPrecision=function(a){e=a};var f=new THREE.Vector3,h=new THREE.Vector3,j=new THREE.Vector3,k=new THREE.Vector3, -l=new THREE.Vector3,m=new THREE.Vector3,n=new THREE.Vector3,q=new THREE.Vector3,p=new THREE.Vector3;this.intersectObject=function(a){var b,g=[];if(a instanceof THREE.Particle){var r=c(this.origin,this.direction,a.matrixWorld.getPosition());if(r>a.scale.x)return[];b={distance:r,point:a.position,face:null,object:a};g.push(b)}else if(a instanceof THREE.Mesh){var r=c(this.origin,this.direction,a.matrixWorld.getPosition()),u=THREE.Frustum.__v1.set(a.matrixWorld.getColumnX().length(),a.matrixWorld.getColumnY().length(), -a.matrixWorld.getColumnZ().length());if(r>a.geometry.boundingSphere.radius*Math.max(u.x,Math.max(u.y,u.z)))return g;var s,w,z=a.geometry,C=z.vertices,y;a.matrixRotationWorld.extractRotation(a.matrixWorld);r=0;for(u=z.faces.length;rw)&&(a.doubleSided||(a.flipSided? -0s))))if(p.add(l,m.multiplyScalar(w)),b instanceof THREE.Face3)f=y.multiplyVector3(f.copy(C[b.a])),h=y.multiplyVector3(h.copy(C[b.b])),j=y.multiplyVector3(j.copy(C[b.c])),d(p,f,h,j)&&(b={distance:l.distanceTo(p),point:p.clone(),face:b,object:a},g.push(b));else if(b instanceof THREE.Face4&&(f=y.multiplyVector3(f.copy(C[b.a])),h=y.multiplyVector3(h.copy(C[b.b])),j=y.multiplyVector3(j.copy(C[b.c])),k=y.multiplyVector3(k.copy(C[b.d])),d(p,f,h,k)||d(p,h,j,k)))b={distance:l.distanceTo(p),point:p.clone(), -face:b,object:a},g.push(b)}return g};this.intersectObjects=function(a){for(var b=[],c=0,d=a.length;cf?d:f,e=e>h?e:h);a()};this.add3Points= -function(f,h,m,n,q,p){j?(j=!1,b=fm?f>q?f:q:m>q?m:q,e=h>n?h>p?h:p:n>p?n:p):(b=fm?f>q?f>d?f:d:q>d?q:d:m>q?m>d?m:d:q>d?q:d,e=h>n?h>p?h>e?h:e:p>e?p:e:n>p?n>e?n:e:p>e?p:e);a()};this.addRectangle=function(f){j?(j=!1,b=f.getLeft(),c=f.getTop(),d=f.getRight(),e=f.getBottom()):(b=bf.getRight()?d:f.getRight(),e=e> -f.getBottom()?e:f.getBottom());a()};this.inflate=function(f){b-=f;c-=f;d+=f;e+=f;a()};this.minSelf=function(f){b=b>f.getLeft()?b:f.getLeft();c=c>f.getTop()?c:f.getTop();d=da.getRight()||ea.getBottom()?!1:!0};this.empty=function(){j=!0;e=d=c=b=0;a()};this.isEmpty=function(){return j}}; -THREE.Math={clamp:function(a,b,c){return ac?c:a},clampBottom:function(a,b){return aa?-1:0e&&0>g||0>f&&0>h)return!1;0>e?c=Math.max(c,e/(e-g)):0>g&&(d=Math.min(d,e/(e-g)));0>f?c=Math.max(c,f/(f-h)):0>h&&(d=Math.min(d,f/(f-h)));if(dC&&h.positionScreen.z(ba.positionScreen.x-L.positionScreen.x)*(S.positionScreen.y-L.positionScreen.y)-(ba.positionScreen.y-L.positionScreen.y)*(S.positionScreen.x-L.positionScreen.x),K.doubleSided||ia!=K.flipSided)qa=n[m]=n[m]||new THREE.RenderableFace3,m++,l=qa,l.v1.copy(L),l.v2.copy(S),l.v3.copy(ba); -else continue;else continue;else if(J instanceof THREE.Face4)if(L=k[J.a],S=k[J.b],ba=k[J.c],qa=k[J.d],L.visible&&S.visible&&ba.visible&&qa.visible)if(ia=0>(qa.positionScreen.x-L.positionScreen.x)*(S.positionScreen.y-L.positionScreen.y)-(qa.positionScreen.y-L.positionScreen.y)*(S.positionScreen.x-L.positionScreen.x)||0>(S.positionScreen.x-ba.positionScreen.x)*(qa.positionScreen.y-ba.positionScreen.y)-(S.positionScreen.y-ba.positionScreen.y)*(qa.positionScreen.x-ba.positionScreen.x),K.doubleSided|| -ia!=K.flipSided)Na=p[q]=p[q]||new THREE.RenderableFace4,q++,l=Na,l.v1.copy(L),l.v2.copy(S),l.v3.copy(ba),l.v4.copy(qa);else continue;else continue;l.normalWorld.copy(J.normal);!ia&&(K.flipSided||K.doubleSided)&&l.normalWorld.negate();Ja.multiplyVector3(l.normalWorld);l.centroidWorld.copy(J.centroid);ta.multiplyVector3(l.centroidWorld);l.centroidScreen.copy(l.centroidWorld);E.multiplyVector3(l.centroidScreen);ba=J.vertexNormals;L=0;for(S=ba.length;Lg.z&&(C=z[D]=z[D]||new THREE.RenderableParticle,D++,y=C,y.x=g.x/g.w,y.y=g.y/g.w,y.z=g.z,y.rotation=K.rotation.z,y.scale.x=K.scale.x*Math.abs(y.x-(g.x+e.projectionMatrix.elements[0])/(g.w+e.projectionMatrix.elements[12])),y.scale.y=K.scale.y*Math.abs(y.y-(g.y+e.projectionMatrix.elements[5])/(g.w+e.projectionMatrix.elements[13])),y.material=K.material,w.elements.push(y)));f&&w.elements.sort(b);return w}}; -THREE.Quaternion=function(a,b,c,d){this.x=a||0;this.y=b||0;this.z=c||0;this.w=void 0!==d?d:1}; -THREE.Quaternion.prototype={constructor:THREE.Quaternion,set:function(a,b,c,d){this.x=a;this.y=b;this.z=c;this.w=d;return this},copy:function(a){this.x=a.x;this.y=a.y;this.z=a.z;this.w=a.w;return this},setFromEuler:function(a){var b=Math.PI/360,c=a.x*b,d=a.y*b,e=a.z*b;a=Math.cos(d);var d=Math.sin(d),b=Math.cos(-e),e=Math.sin(-e),f=Math.cos(c),c=Math.sin(c),h=a*b,j=d*e;this.w=h*f-j*c;this.x=h*c+j*f;this.y=d*b*f+a*e*c;this.z=a*e*f-d*b*c;return this},setFromAxisAngle:function(a,b){var c=b/2,d=Math.sin(c); -this.x=a.x*d;this.y=a.y*d;this.z=a.z*d;this.w=Math.cos(c);return this},setFromRotationMatrix:function(a){var b=Math.pow(a.determinant(),1/3);this.w=Math.sqrt(Math.max(0,b+a.elements[0]+a.elements[5]+a.elements[10]))/2;this.x=Math.sqrt(Math.max(0,b+a.elements[0]-a.elements[5]-a.elements[10]))/2;this.y=Math.sqrt(Math.max(0,b-a.elements[0]+a.elements[5]-a.elements[10]))/2;this.z=Math.sqrt(Math.max(0,b-a.elements[0]-a.elements[5]+a.elements[10]))/2;this.x=0>a.elements[6]-a.elements[9]?-Math.abs(this.x): -Math.abs(this.x);this.y=0>a.elements[8]-a.elements[2]?-Math.abs(this.y):Math.abs(this.y);this.z=0>a.elements[1]-a.elements[4]?-Math.abs(this.z):Math.abs(this.z);this.normalize();return this},calculateW:function(){this.w=-Math.sqrt(Math.abs(1-this.x*this.x-this.y*this.y-this.z*this.z));return this},inverse:function(){this.x*=-1;this.y*=-1;this.z*=-1;return this},length:function(){return Math.sqrt(this.x*this.x+this.y*this.y+this.z*this.z+this.w*this.w)},normalize:function(){var a=Math.sqrt(this.x* -this.x+this.y*this.y+this.z*this.z+this.w*this.w);0===a?this.w=this.z=this.y=this.x=0:(a=1/a,this.x*=a,this.y*=a,this.z*=a,this.w*=a);return this},multiply:function(a,b){this.x=a.x*b.w+a.y*b.z-a.z*b.y+a.w*b.x;this.y=-a.x*b.z+a.y*b.w+a.z*b.x+a.w*b.y;this.z=a.x*b.y-a.y*b.x+a.z*b.w+a.w*b.z;this.w=-a.x*b.x-a.y*b.y-a.z*b.z+a.w*b.w;return this},multiplySelf:function(a){var b=this.x,c=this.y,d=this.z,e=this.w,f=a.x,h=a.y,j=a.z;a=a.w;this.x=b*a+e*f+c*j-d*h;this.y=c*a+e*h+d*f-b*j;this.z=d*a+e*j+b*h-c*f;this.w= -e*a-b*f-c*h-d*j;return this},multiplyVector3:function(a,b){b||(b=a);var c=a.x,d=a.y,e=a.z,f=this.x,h=this.y,j=this.z,k=this.w,l=k*c+h*e-j*d,m=k*d+j*c-f*e,n=k*e+f*d-h*c,c=-f*c-h*d-j*e;b.x=l*k+c*-f+m*-j-n*-h;b.y=m*k+c*-h+n*-f-l*-j;b.z=n*k+c*-j+l*-h-m*-f;return b},clone:function(){return new THREE.Quaternion(this.x,this.y,this.z,this.w)}}; -THREE.Quaternion.slerp=function(a,b,c,d){var e=a.w*b.w+a.x*b.x+a.y*b.y+a.z*b.z;0>e?(c.w=-b.w,c.x=-b.x,c.y=-b.y,c.z=-b.z,e=-e):c.copy(b);if(1<=Math.abs(e))return c.w=a.w,c.x=a.x,c.y=a.y,c.z=a.z,c;var f=Math.acos(e),e=Math.sqrt(1-e*e);if(0.001>Math.abs(e))return c.w=0.5*(a.w+b.w),c.x=0.5*(a.x+b.x),c.y=0.5*(a.y+b.y),c.z=0.5*(a.z+b.z),c;b=Math.sin((1-d)*f)/e;d=Math.sin(d*f)/e;c.w=a.w*b+c.w*d;c.x=a.x*b+c.x*d;c.y=a.y*b+c.y*d;c.z=a.z*b+c.z*d;return c};THREE.Vertex=function(){console.warn("THREE.Vertex has been DEPRECATED. Use THREE.Vector3 instead.")}; -THREE.Face3=function(a,b,c,d,e,f){this.a=a;this.b=b;this.c=c;this.normal=d instanceof THREE.Vector3?d:new THREE.Vector3;this.vertexNormals=d instanceof Array?d:[];this.color=e instanceof THREE.Color?e:new THREE.Color;this.vertexColors=e instanceof Array?e:[];this.vertexTangents=[];this.materialIndex=f;this.centroid=new THREE.Vector3}; -THREE.Face3.prototype={constructor:THREE.Face3,clone:function(){var a=new THREE.Face3(this.a,this.b,this.c);a.normal.copy(this.normal);a.color.copy(this.color);a.centroid.copy(this.centroid);a.materialIndex=this.materialIndex;var b,c;b=0;for(c=this.vertexNormals.length;be?-1:1,f.vertexTangents[d]=new THREE.Vector4(Aa.x,Aa.y,Aa.z,e)}this.hasTangents=!0},computeBoundingBox:function(){this.boundingBox||(this.boundingBox={min:new THREE.Vector3,max:new THREE.Vector3});if(0c.x&&(c.x=a.x),a.yc.y&&(c.y= -a.y),a.zc.z&&(c.z=a.z)}else this.boundingBox.min.set(0,0,0),this.boundingBox.max.set(0,0,0)},computeBoundingSphere:function(){this.boundingSphere||(this.boundingSphere={radius:0});for(var a,b=0,c=0,d=this.vertices.length;cb&&(b=a);this.boundingSphere.radius=b},mergeVertices:function(){var a={},b=[],c=[],d,e=Math.pow(10,4),f,h,j;f=0;for(h=this.vertices.length;fthis.points.length-2?this.points.length-1:f+1;c[3]=f>this.points.length-3?this.points.length-1: -f+2;l=this.points[c[0]];m=this.points[c[1]];n=this.points[c[2]];q=this.points[c[3]];j=h*h;k=h*j;d.x=b(l.x,m.x,n.x,q.x,h,j,k);d.y=b(l.y,m.y,n.y,q.y,h,j,k);d.z=b(l.z,m.z,n.z,q.z,h,j,k);return d};this.getControlPointsArray=function(){var a,b,c=this.points.length,d=[];for(a=0;a=this.LODs[b].visibleAtDistance)this.LODs[b-1].object3D.visible=!1,this.LODs[b].object3D.visible=!0;else break;for(;b 0\nuniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];\nuniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];\n#endif\n#if MAX_POINT_LIGHTS > 0\nuniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];\nuniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];\nuniform float pointLightDistance[ MAX_POINT_LIGHTS ];\n#endif\n#if MAX_SPOT_LIGHTS > 0\nuniform vec3 spotLightColor[ MAX_SPOT_LIGHTS ];\nuniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];\nuniform vec3 spotLightDirection[ MAX_SPOT_LIGHTS ];\nuniform float spotLightDistance[ MAX_SPOT_LIGHTS ];\nuniform float spotLightAngle[ MAX_SPOT_LIGHTS ];\nuniform float spotLightExponent[ MAX_SPOT_LIGHTS ];\n#endif\n#ifdef WRAP_AROUND\nuniform vec3 wrapRGB;\n#endif", -lights_lambert_vertex:"vLightFront = vec3( 0.0 );\n#ifdef DOUBLE_SIDED\nvLightBack = vec3( 0.0 );\n#endif\ntransformedNormal = normalize( transformedNormal );\n#if MAX_DIR_LIGHTS > 0\nfor( int i = 0; i < MAX_DIR_LIGHTS; i ++ ) {\nvec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );\nvec3 dirVector = normalize( lDirection.xyz );\nfloat dotProduct = dot( transformedNormal, dirVector );\nvec3 directionalLightWeighting = vec3( max( dotProduct, 0.0 ) );\n#ifdef DOUBLE_SIDED\nvec3 directionalLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );\n#ifdef WRAP_AROUND\nvec3 directionalLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );\n#endif\n#endif\n#ifdef WRAP_AROUND\nvec3 directionalLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );\ndirectionalLightWeighting = mix( directionalLightWeighting, directionalLightWeightingHalf, wrapRGB );\n#ifdef DOUBLE_SIDED\ndirectionalLightWeightingBack = mix( directionalLightWeightingBack, directionalLightWeightingHalfBack, wrapRGB );\n#endif\n#endif\nvLightFront += directionalLightColor[ i ] * directionalLightWeighting;\n#ifdef DOUBLE_SIDED\nvLightBack += directionalLightColor[ i ] * directionalLightWeightingBack;\n#endif\n}\n#endif\n#if MAX_POINT_LIGHTS > 0\nfor( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {\nvec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz - mvPosition.xyz;\nfloat lDistance = 1.0;\nif ( pointLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );\nlVector = normalize( lVector );\nfloat dotProduct = dot( transformedNormal, lVector );\nvec3 pointLightWeighting = vec3( max( dotProduct, 0.0 ) );\n#ifdef DOUBLE_SIDED\nvec3 pointLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );\n#ifdef WRAP_AROUND\nvec3 pointLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );\n#endif\n#endif\n#ifdef WRAP_AROUND\nvec3 pointLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );\npointLightWeighting = mix( pointLightWeighting, pointLightWeightingHalf, wrapRGB );\n#ifdef DOUBLE_SIDED\npointLightWeightingBack = mix( pointLightWeightingBack, pointLightWeightingHalfBack, wrapRGB );\n#endif\n#endif\nvLightFront += pointLightColor[ i ] * pointLightWeighting * lDistance;\n#ifdef DOUBLE_SIDED\nvLightBack += pointLightColor[ i ] * pointLightWeightingBack * lDistance;\n#endif\n}\n#endif\n#if MAX_SPOT_LIGHTS > 0\nfor( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {\nvec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz - mvPosition.xyz;\nlVector = normalize( lVector );\nfloat spotEffect = dot( spotLightDirection[ i ], normalize( spotLightPosition[ i ] - mPosition.xyz ) );\nif ( spotEffect > spotLightAngle[ i ] ) {\nspotEffect = pow( spotEffect, spotLightExponent[ i ] );\nfloat lDistance = 1.0;\nif ( spotLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );\nfloat dotProduct = dot( transformedNormal, lVector );\nvec3 spotLightWeighting = vec3( max( dotProduct, 0.0 ) );\n#ifdef DOUBLE_SIDED\nvec3 spotLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );\n#ifdef WRAP_AROUND\nvec3 spotLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );\n#endif\n#endif\n#ifdef WRAP_AROUND\nvec3 spotLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );\nspotLightWeighting = mix( spotLightWeighting, spotLightWeightingHalf, wrapRGB );\n#ifdef DOUBLE_SIDED\nspotLightWeightingBack = mix( spotLightWeightingBack, spotLightWeightingHalfBack, wrapRGB );\n#endif\n#endif\nvLightFront += spotLightColor[ i ] * spotLightWeighting * lDistance * spotEffect;\n#ifdef DOUBLE_SIDED\nvLightBack += spotLightColor[ i ] * spotLightWeightingBack * lDistance * spotEffect;\n#endif\n}\n}\n#endif\nvLightFront = vLightFront * diffuse + ambient * ambientLightColor + emissive;\n#ifdef DOUBLE_SIDED\nvLightBack = vLightBack * diffuse + ambient * ambientLightColor + emissive;\n#endif", -lights_phong_pars_vertex:"#ifndef PHONG_PER_PIXEL\n#if MAX_POINT_LIGHTS > 0\nuniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];\nuniform float pointLightDistance[ MAX_POINT_LIGHTS ];\nvarying vec4 vPointLight[ MAX_POINT_LIGHTS ];\n#endif\n#if MAX_SPOT_LIGHTS > 0\nuniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];\nuniform float spotLightDistance[ MAX_SPOT_LIGHTS ];\nvarying vec4 vSpotLight[ MAX_SPOT_LIGHTS ];\n#endif\n#endif\n#if MAX_SPOT_LIGHTS > 0\nvarying vec3 vWorldPosition;\n#endif",lights_phong_vertex:"#ifndef PHONG_PER_PIXEL\n#if MAX_POINT_LIGHTS > 0\nfor( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {\nvec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz - mvPosition.xyz;\nfloat lDistance = 1.0;\nif ( pointLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );\nvPointLight[ i ] = vec4( lVector, lDistance );\n}\n#endif\n#if MAX_SPOT_LIGHTS > 0\nfor( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {\nvec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz - mvPosition.xyz;\nfloat lDistance = 1.0;\nif ( spotLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );\nvSpotLight[ i ] = vec4( lVector, lDistance );\n}\n#endif\n#endif\n#if MAX_SPOT_LIGHTS > 0\nvWorldPosition = mPosition.xyz;\n#endif", -lights_phong_pars_fragment:"uniform vec3 ambientLightColor;\n#if MAX_DIR_LIGHTS > 0\nuniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];\nuniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];\n#endif\n#if MAX_POINT_LIGHTS > 0\nuniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];\n#ifdef PHONG_PER_PIXEL\nuniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];\nuniform float pointLightDistance[ MAX_POINT_LIGHTS ];\n#else\nvarying vec4 vPointLight[ MAX_POINT_LIGHTS ];\n#endif\n#endif\n#if MAX_SPOT_LIGHTS > 0\nuniform vec3 spotLightColor[ MAX_SPOT_LIGHTS ];\nuniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];\nuniform vec3 spotLightDirection[ MAX_SPOT_LIGHTS ];\nuniform float spotLightAngle[ MAX_SPOT_LIGHTS ];\nuniform float spotLightExponent[ MAX_SPOT_LIGHTS ];\n#ifdef PHONG_PER_PIXEL\nuniform float spotLightDistance[ MAX_SPOT_LIGHTS ];\n#else\nvarying vec4 vSpotLight[ MAX_SPOT_LIGHTS ];\n#endif\nvarying vec3 vWorldPosition;\n#endif\n#ifdef WRAP_AROUND\nuniform vec3 wrapRGB;\n#endif\nvarying vec3 vViewPosition;\nvarying vec3 vNormal;", -lights_phong_fragment:"vec3 normal = normalize( vNormal );\nvec3 viewPosition = normalize( vViewPosition );\n#ifdef DOUBLE_SIDED\nnormal = normal * ( -1.0 + 2.0 * float( gl_FrontFacing ) );\n#endif\n#if MAX_POINT_LIGHTS > 0\nvec3 pointDiffuse = vec3( 0.0 );\nvec3 pointSpecular = vec3( 0.0 );\nfor ( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {\n#ifdef PHONG_PER_PIXEL\nvec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz + vViewPosition.xyz;\nfloat lDistance = 1.0;\nif ( pointLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );\nlVector = normalize( lVector );\n#else\nvec3 lVector = normalize( vPointLight[ i ].xyz );\nfloat lDistance = vPointLight[ i ].w;\n#endif\nfloat dotProduct = dot( normal, lVector );\n#ifdef WRAP_AROUND\nfloat pointDiffuseWeightFull = max( dotProduct, 0.0 );\nfloat pointDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );\nvec3 pointDiffuseWeight = mix( vec3 ( pointDiffuseWeightFull ), vec3( pointDiffuseWeightHalf ), wrapRGB );\n#else\nfloat pointDiffuseWeight = max( dotProduct, 0.0 );\n#endif\npointDiffuse += diffuse * pointLightColor[ i ] * pointDiffuseWeight * lDistance;\nvec3 pointHalfVector = normalize( lVector + viewPosition );\nfloat pointDotNormalHalf = max( dot( normal, pointHalfVector ), 0.0 );\nfloat pointSpecularWeight = max( pow( pointDotNormalHalf, shininess ), 0.0 );\n#ifdef PHYSICALLY_BASED_SHADING\nfloat specularNormalization = ( shininess + 2.0001 ) / 8.0;\nvec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( lVector, pointHalfVector ), 5.0 );\npointSpecular += schlick * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * lDistance * specularNormalization;\n#else\npointSpecular += specular * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * lDistance;\n#endif\n}\n#endif\n#if MAX_SPOT_LIGHTS > 0\nvec3 spotDiffuse = vec3( 0.0 );\nvec3 spotSpecular = vec3( 0.0 );\nfor ( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {\n#ifdef PHONG_PER_PIXEL\nvec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz + vViewPosition.xyz;\nfloat lDistance = 1.0;\nif ( spotLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );\nlVector = normalize( lVector );\n#else\nvec3 lVector = normalize( vSpotLight[ i ].xyz );\nfloat lDistance = vSpotLight[ i ].w;\n#endif\nfloat spotEffect = dot( spotLightDirection[ i ], normalize( spotLightPosition[ i ] - vWorldPosition ) );\nif ( spotEffect > spotLightAngle[ i ] ) {\nspotEffect = pow( spotEffect, spotLightExponent[ i ] );\nfloat dotProduct = dot( normal, lVector );\n#ifdef WRAP_AROUND\nfloat spotDiffuseWeightFull = max( dotProduct, 0.0 );\nfloat spotDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );\nvec3 spotDiffuseWeight = mix( vec3 ( spotDiffuseWeightFull ), vec3( spotDiffuseWeightHalf ), wrapRGB );\n#else\nfloat spotDiffuseWeight = max( dotProduct, 0.0 );\n#endif\nspotDiffuse += diffuse * spotLightColor[ i ] * spotDiffuseWeight * lDistance * spotEffect;\nvec3 spotHalfVector = normalize( lVector + viewPosition );\nfloat spotDotNormalHalf = max( dot( normal, spotHalfVector ), 0.0 );\nfloat spotSpecularWeight = max( pow( spotDotNormalHalf, shininess ), 0.0 );\n#ifdef PHYSICALLY_BASED_SHADING\nfloat specularNormalization = ( shininess + 2.0001 ) / 8.0;\nvec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( lVector, spotHalfVector ), 5.0 );\nspotSpecular += schlick * spotLightColor[ i ] * spotSpecularWeight * spotDiffuseWeight * lDistance * specularNormalization * spotEffect;\n#else\nspotSpecular += specular * spotLightColor[ i ] * spotSpecularWeight * spotDiffuseWeight * lDistance * spotEffect;\n#endif\n}\n}\n#endif\n#if MAX_DIR_LIGHTS > 0\nvec3 dirDiffuse = vec3( 0.0 );\nvec3 dirSpecular = vec3( 0.0 );\nfor( int i = 0; i < MAX_DIR_LIGHTS; i ++ ) {\nvec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );\nvec3 dirVector = normalize( lDirection.xyz );\nfloat dotProduct = dot( normal, dirVector );\n#ifdef WRAP_AROUND\nfloat dirDiffuseWeightFull = max( dotProduct, 0.0 );\nfloat dirDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );\nvec3 dirDiffuseWeight = mix( vec3( dirDiffuseWeightFull ), vec3( dirDiffuseWeightHalf ), wrapRGB );\n#else\nfloat dirDiffuseWeight = max( dotProduct, 0.0 );\n#endif\ndirDiffuse += diffuse * directionalLightColor[ i ] * dirDiffuseWeight;\nvec3 dirHalfVector = normalize( dirVector + viewPosition );\nfloat dirDotNormalHalf = max( dot( normal, dirHalfVector ), 0.0 );\nfloat dirSpecularWeight = max( pow( dirDotNormalHalf, shininess ), 0.0 );\n#ifdef PHYSICALLY_BASED_SHADING\nfloat specularNormalization = ( shininess + 2.0001 ) / 8.0;\nvec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( dirVector, dirHalfVector ), 5.0 );\ndirSpecular += schlick * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight * specularNormalization;\n#else\ndirSpecular += specular * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight;\n#endif\n}\n#endif\nvec3 totalDiffuse = vec3( 0.0 );\nvec3 totalSpecular = vec3( 0.0 );\n#if MAX_DIR_LIGHTS > 0\ntotalDiffuse += dirDiffuse;\ntotalSpecular += dirSpecular;\n#endif\n#if MAX_POINT_LIGHTS > 0\ntotalDiffuse += pointDiffuse;\ntotalSpecular += pointSpecular;\n#endif\n#if MAX_SPOT_LIGHTS > 0\ntotalDiffuse += spotDiffuse;\ntotalSpecular += spotSpecular;\n#endif\n#ifdef METAL\ngl_FragColor.xyz = gl_FragColor.xyz * ( emissive + totalDiffuse + ambientLightColor * ambient + totalSpecular );\n#else\ngl_FragColor.xyz = gl_FragColor.xyz * ( emissive + totalDiffuse + ambientLightColor * ambient ) + totalSpecular;\n#endif", -color_pars_fragment:"#ifdef USE_COLOR\nvarying vec3 vColor;\n#endif",color_fragment:"#ifdef USE_COLOR\ngl_FragColor = gl_FragColor * vec4( vColor, opacity );\n#endif",color_pars_vertex:"#ifdef USE_COLOR\nvarying vec3 vColor;\n#endif",color_vertex:"#ifdef USE_COLOR\n#ifdef GAMMA_INPUT\nvColor = color * color;\n#else\nvColor = color;\n#endif\n#endif",skinning_pars_vertex:"#ifdef USE_SKINNING\nuniform mat4 boneGlobalMatrices[ MAX_BONES ];\n#endif",skinning_vertex:"#ifdef USE_SKINNING\ngl_Position = ( boneGlobalMatrices[ int( skinIndex.x ) ] * skinVertexA ) * skinWeight.x;\ngl_Position += ( boneGlobalMatrices[ int( skinIndex.y ) ] * skinVertexB ) * skinWeight.y;\ngl_Position = projectionMatrix * modelViewMatrix * gl_Position;\n#endif", -morphtarget_pars_vertex:"#ifdef USE_MORPHTARGETS\n#ifndef USE_MORPHNORMALS\nuniform float morphTargetInfluences[ 8 ];\n#else\nuniform float morphTargetInfluences[ 4 ];\n#endif\n#endif",morphtarget_vertex:"#ifdef USE_MORPHTARGETS\nvec3 morphed = vec3( 0.0 );\nmorphed += ( morphTarget0 - position ) * morphTargetInfluences[ 0 ];\nmorphed += ( morphTarget1 - position ) * morphTargetInfluences[ 1 ];\nmorphed += ( morphTarget2 - position ) * morphTargetInfluences[ 2 ];\nmorphed += ( morphTarget3 - position ) * morphTargetInfluences[ 3 ];\n#ifndef USE_MORPHNORMALS\nmorphed += ( morphTarget4 - position ) * morphTargetInfluences[ 4 ];\nmorphed += ( morphTarget5 - position ) * morphTargetInfluences[ 5 ];\nmorphed += ( morphTarget6 - position ) * morphTargetInfluences[ 6 ];\nmorphed += ( morphTarget7 - position ) * morphTargetInfluences[ 7 ];\n#endif\nmorphed += position;\ngl_Position = projectionMatrix * modelViewMatrix * vec4( morphed, 1.0 );\n#endif", -default_vertex:"#ifndef USE_MORPHTARGETS\n#ifndef USE_SKINNING\ngl_Position = projectionMatrix * mvPosition;\n#endif\n#endif",morphnormal_vertex:"#ifdef USE_MORPHNORMALS\nvec3 morphedNormal = vec3( 0.0 );\nmorphedNormal += ( morphNormal0 - normal ) * morphTargetInfluences[ 0 ];\nmorphedNormal += ( morphNormal1 - normal ) * morphTargetInfluences[ 1 ];\nmorphedNormal += ( morphNormal2 - normal ) * morphTargetInfluences[ 2 ];\nmorphedNormal += ( morphNormal3 - normal ) * morphTargetInfluences[ 3 ];\nmorphedNormal += normal;\nvec3 transformedNormal = normalMatrix * morphedNormal;\n#else\nvec3 transformedNormal = normalMatrix * normal;\n#endif", -shadowmap_pars_fragment:"#ifdef USE_SHADOWMAP\nuniform sampler2D shadowMap[ MAX_SHADOWS ];\nuniform vec2 shadowMapSize[ MAX_SHADOWS ];\nuniform float shadowDarkness[ MAX_SHADOWS ];\nuniform float shadowBias[ MAX_SHADOWS ];\nvarying vec4 vShadowCoord[ MAX_SHADOWS ];\nfloat unpackDepth( const in vec4 rgba_depth ) {\nconst vec4 bit_shift = vec4( 1.0 / ( 256.0 * 256.0 * 256.0 ), 1.0 / ( 256.0 * 256.0 ), 1.0 / 256.0, 1.0 );\nfloat depth = dot( rgba_depth, bit_shift );\nreturn depth;\n}\n#endif",shadowmap_fragment:"#ifdef USE_SHADOWMAP\n#ifdef SHADOWMAP_DEBUG\nvec3 frustumColors[3];\nfrustumColors[0] = vec3( 1.0, 0.5, 0.0 );\nfrustumColors[1] = vec3( 0.0, 1.0, 0.8 );\nfrustumColors[2] = vec3( 0.0, 0.5, 1.0 );\n#endif\n#ifdef SHADOWMAP_CASCADE\nint inFrustumCount = 0;\n#endif\nfloat fDepth;\nvec3 shadowColor = vec3( 1.0 );\nfor( int i = 0; i < MAX_SHADOWS; i ++ ) {\nvec3 shadowCoord = vShadowCoord[ i ].xyz / vShadowCoord[ i ].w;\nbvec4 inFrustumVec = bvec4 ( shadowCoord.x >= 0.0, shadowCoord.x <= 1.0, shadowCoord.y >= 0.0, shadowCoord.y <= 1.0 );\nbool inFrustum = all( inFrustumVec );\n#ifdef SHADOWMAP_CASCADE\ninFrustumCount += int( inFrustum );\nbvec3 frustumTestVec = bvec3( inFrustum, inFrustumCount == 1, shadowCoord.z <= 1.0 );\n#else\nbvec2 frustumTestVec = bvec2( inFrustum, shadowCoord.z <= 1.0 );\n#endif\nbool frustumTest = all( frustumTestVec );\nif ( frustumTest ) {\nshadowCoord.z += shadowBias[ i ];\n#ifdef SHADOWMAP_SOFT\nfloat shadow = 0.0;\nconst float shadowDelta = 1.0 / 9.0;\nfloat xPixelOffset = 1.0 / shadowMapSize[ i ].x;\nfloat yPixelOffset = 1.0 / shadowMapSize[ i ].y;\nfloat dx0 = -1.25 * xPixelOffset;\nfloat dy0 = -1.25 * yPixelOffset;\nfloat dx1 = 1.25 * xPixelOffset;\nfloat dy1 = 1.25 * yPixelOffset;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, dy0 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( 0.0, dy0 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, dy0 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, 0.0 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, 0.0 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, dy1 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( 0.0, dy1 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nfDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, dy1 ) ) );\nif ( fDepth < shadowCoord.z ) shadow += shadowDelta;\nshadowColor = shadowColor * vec3( ( 1.0 - shadowDarkness[ i ] * shadow ) );\n#else\nvec4 rgbaDepth = texture2D( shadowMap[ i ], shadowCoord.xy );\nfloat fDepth = unpackDepth( rgbaDepth );\nif ( fDepth < shadowCoord.z )\nshadowColor = shadowColor * vec3( 1.0 - shadowDarkness[ i ] );\n#endif\n}\n#ifdef SHADOWMAP_DEBUG\n#ifdef SHADOWMAP_CASCADE\nif ( inFrustum && inFrustumCount == 1 ) gl_FragColor.xyz *= frustumColors[ i ];\n#else\nif ( inFrustum ) gl_FragColor.xyz *= frustumColors[ i ];\n#endif\n#endif\n}\n#ifdef GAMMA_OUTPUT\nshadowColor *= shadowColor;\n#endif\ngl_FragColor.xyz = gl_FragColor.xyz * shadowColor;\n#endif", -shadowmap_pars_vertex:"#ifdef USE_SHADOWMAP\nvarying vec4 vShadowCoord[ MAX_SHADOWS ];\nuniform mat4 shadowMatrix[ MAX_SHADOWS ];\n#endif",shadowmap_vertex:"#ifdef USE_SHADOWMAP\nfor( int i = 0; i < MAX_SHADOWS; i ++ ) {\n#ifdef USE_MORPHTARGETS\nvShadowCoord[ i ] = shadowMatrix[ i ] * objectMatrix * vec4( morphed, 1.0 );\n#else\nvShadowCoord[ i ] = shadowMatrix[ i ] * objectMatrix * vec4( position, 1.0 );\n#endif\n}\n#endif",alphatest_fragment:"#ifdef ALPHATEST\nif ( gl_FragColor.a < ALPHATEST ) discard;\n#endif", -linear_to_gamma_fragment:"#ifdef GAMMA_OUTPUT\ngl_FragColor.xyz = sqrt( gl_FragColor.xyz );\n#endif"}; -THREE.UniformsUtils={merge:function(a){var b,c,d,e={};for(b=0;bm;m++)C.autoScaleCubemaps?(p=k,q=m,s=j.image[m],D=qc,s.width<=D&&s.height<=D||(E=Math.max(s.width,s.height),z=Math.floor(s.width*D/E),D=Math.floor(s.height*D/E),E=document.createElement("canvas"), -E.width=z,E.height=D,E.getContext("2d").drawImage(s,0,0,s.width,s.height,0,0,z,D),s=E),p[q]=s):k[m]=j.image[m];m=k[0];p=0===(m.width&m.width-1)&&0===(m.height&m.height-1);q=w(j.format);s=w(j.type);y(g.TEXTURE_CUBE_MAP,j,p);for(m=0;6>m;m++)g.texImage2D(g.TEXTURE_CUBE_MAP_POSITIVE_X+m,0,q,q,s,k[m]);j.generateMipmaps&&p&&g.generateMipmap(g.TEXTURE_CUBE_MAP);j.needsUpdate=!1;if(j.onUpdate)j.onUpdate()}else g.activeTexture(g.TEXTURE0+k),g.bindTexture(g.TEXTURE_CUBE_MAP,j.image.__webglTextureCube)}else m instanceof -THREE.WebGLRenderTargetCube?(j=m,g.activeTexture(g.TEXTURE0+k),g.bindTexture(g.TEXTURE_CUBE_MAP,j.__webglTexture)):C.setTexture(m,k);break;case "tv":if(!j._array){j._array=[];p=0;for(q=j.texture.length;pb;b++)g.deleteFramebuffer(a.__webglFramebuffer[b]),g.deleteRenderbuffer(a.__webglRenderbuffer[b]);else g.deleteFramebuffer(a.__webglFramebuffer),g.deleteRenderbuffer(a.__webglRenderbuffer)};this.updateShadowMap=function(a,b){Q=null;R=P=T=J=Fa=-1;tb=!0;Ea=za=-1;this.shadowMapPlugin.update(a,b)};this.renderBufferImmediate=function(a,b,c){a.__webglVertexBuffer||(a.__webglVertexBuffer=g.createBuffer());a.__webglNormalBuffer||(a.__webglNormalBuffer=g.createBuffer()); -a.hasPos&&(g.bindBuffer(g.ARRAY_BUFFER,a.__webglVertexBuffer),g.bufferData(g.ARRAY_BUFFER,a.positionArray,g.DYNAMIC_DRAW),g.enableVertexAttribArray(b.attributes.position),g.vertexAttribPointer(b.attributes.position,3,g.FLOAT,!1,0,0));if(a.hasNormal){g.bindBuffer(g.ARRAY_BUFFER,a.__webglNormalBuffer);if(c===THREE.FlatShading){var d,e,f,h,j,l,k,m,p,n,q=3*a.count;for(n=0;nk&&(m=n,k=j[m]);g.bindBuffer(g.ARRAY_BUFFER,e.__webglMorphTargetsBuffers[m]);g.vertexAttribPointer(c["morphTarget"+h],3,g.FLOAT,!1,0,0);d.morphNormals&&(g.bindBuffer(g.ARRAY_BUFFER,e.__webglMorphNormalsBuffers[m]),g.vertexAttribPointer(c["morphNormal"+h],3,g.FLOAT,!1,0,0));f.__webglMorphTargetInfluences[h]= -k;l[m]=1;k=-1;h++}}null!==d.program.uniforms.morphTargetInfluences&&g.uniform1fv(d.program.uniforms.morphTargetInfluences,f.__webglMorphTargetInfluences)}if(a){if(e.__webglCustomAttributesList){h=0;for(j=e.__webglCustomAttributesList.length;hU;U++)Bb=Nb[U],Ra[ya]=Bb.x,Ra[ya+1]=Bb.y,Ra[ya+2]=Bb.z,ya+=3;else for(U=0;3>U;U++)Ra[ya]=ub.x,Ra[ya+1]=ub.y,Ra[ya+2]=ub.z,ya+=3;x=0;for(F=W.length;xU;U++)Bb=Nb[U],Ra[ya]=Bb.x,Ra[ya+1]=Bb.y,Ra[ya+2]=Bb.z,ya+=3;else for(U=0;4>U;U++)Ra[ya]=ub.x,Ra[ya+1]=ub.y,Ra[ya+2]=ub.z,ya+=3;g.bindBuffer(g.ARRAY_BUFFER, -N.__webglNormalBuffer);g.bufferData(g.ARRAY_BUFFER,Ra,Ka)}if(Ic&&Ac&&Fc){x=0;for(F=V.length;xU;U++)Qb=Ob[U],Zb[pb]=Qb.u,Zb[pb+1]=Qb.v,pb+=2;x=0;for(F=W.length;xU;U++)Qb=Ob[U],Zb[pb]=Qb.u,Zb[pb+1]=Qb.v,pb+=2;0U;U++)Rb=Pb[U],$b[qb]=Rb.u,$b[qb+1]=Rb.v,qb+=2;x=0;for(F=W.length;xU;U++)Rb=Pb[U],$b[qb]=Rb.u,$b[qb+1]=Rb.v,qb+=2;0f;f++){a.__webglFramebuffer[f]=g.createFramebuffer();a.__webglRenderbuffer[f]=g.createRenderbuffer();g.texImage2D(g.TEXTURE_CUBE_MAP_POSITIVE_X+ -f,0,d,a.width,a.height,0,d,e,null);var h=a,j=g.TEXTURE_CUBE_MAP_POSITIVE_X+f;g.bindFramebuffer(g.FRAMEBUFFER,a.__webglFramebuffer[f]);g.framebufferTexture2D(g.FRAMEBUFFER,g.COLOR_ATTACHMENT0,j,h.__webglTexture,0);D(a.__webglRenderbuffer[f],a)}c&&g.generateMipmap(g.TEXTURE_CUBE_MAP)}else a.__webglFramebuffer=g.createFramebuffer(),a.__webglRenderbuffer=g.createRenderbuffer(),g.bindTexture(g.TEXTURE_2D,a.__webglTexture),y(g.TEXTURE_2D,a,c),g.texImage2D(g.TEXTURE_2D,0,d,a.width,a.height,0,d,e,null),d= -g.TEXTURE_2D,g.bindFramebuffer(g.FRAMEBUFFER,a.__webglFramebuffer),g.framebufferTexture2D(g.FRAMEBUFFER,g.COLOR_ATTACHMENT0,d,a.__webglTexture,0),D(a.__webglRenderbuffer,a),c&&g.generateMipmap(g.TEXTURE_2D);b?g.bindTexture(g.TEXTURE_CUBE_MAP,null):g.bindTexture(g.TEXTURE_2D,null);g.bindRenderbuffer(g.RENDERBUFFER,null);g.bindFramebuffer(g.FRAMEBUFFER,null)}a?(b=b?a.__webglFramebuffer[a.activeCubeFace]:a.__webglFramebuffer,c=a.width,a=a.height,e=d=0):(b=null,c=Ja,a=Sa,d=K,e=ta);b!==na&&(g.bindFramebuffer(g.FRAMEBUFFER, -b),g.viewport(d,e,c,a),na=b);Pa=c;mb=a}}; -THREE.WebGLRenderTarget=function(a,b,c){this.width=a;this.height=b;c=c||{};this.wrapS=void 0!==c.wrapS?c.wrapS:THREE.ClampToEdgeWrapping;this.wrapT=void 0!==c.wrapT?c.wrapT:THREE.ClampToEdgeWrapping;this.magFilter=void 0!==c.magFilter?c.magFilter:THREE.LinearFilter;this.minFilter=void 0!==c.minFilter?c.minFilter:THREE.LinearMipMapLinearFilter;this.offset=new THREE.Vector2(0,0);this.repeat=new THREE.Vector2(1,1);this.format=void 0!==c.format?c.format:THREE.RGBAFormat;this.type=void 0!==c.type?c.type: -THREE.UnsignedByteType;this.depthBuffer=void 0!==c.depthBuffer?c.depthBuffer:!0;this.stencilBuffer=void 0!==c.stencilBuffer?c.stencilBuffer:!0;this.generateMipmaps=!0}; -THREE.WebGLRenderTarget.prototype.clone=function(){var a=new THREE.WebGLRenderTarget(this.width,this.height);a.wrapS=this.wrapS;a.wrapT=this.wrapT;a.magFilter=this.magFilter;a.minFilter=this.minFilter;a.offset.copy(this.offset);a.repeat.copy(this.repeat);a.format=this.format;a.type=this.type;a.depthBuffer=this.depthBuffer;a.stencilBuffer=this.stencilBuffer;return a};THREE.WebGLRenderTargetCube=function(a,b,c){THREE.WebGLRenderTarget.call(this,a,b,c);this.activeCubeFace=0}; -THREE.WebGLRenderTargetCube.prototype=new THREE.WebGLRenderTarget;THREE.WebGLRenderTargetCube.prototype.constructor=THREE.WebGLRenderTargetCube;THREE.RenderableVertex=function(){this.positionWorld=new THREE.Vector3;this.positionScreen=new THREE.Vector4;this.visible=!0};THREE.RenderableVertex.prototype.copy=function(a){this.positionWorld.copy(a.positionWorld);this.positionScreen.copy(a.positionScreen)}; -THREE.RenderableFace3=function(){this.v1=new THREE.RenderableVertex;this.v2=new THREE.RenderableVertex;this.v3=new THREE.RenderableVertex;this.centroidWorld=new THREE.Vector3;this.centroidScreen=new THREE.Vector3;this.normalWorld=new THREE.Vector3;this.vertexNormalsWorld=[new THREE.Vector3,new THREE.Vector3,new THREE.Vector3];this.faceMaterial=this.material=null;this.uvs=[[]];this.z=null}; -THREE.RenderableFace4=function(){this.v1=new THREE.RenderableVertex;this.v2=new THREE.RenderableVertex;this.v3=new THREE.RenderableVertex;this.v4=new THREE.RenderableVertex;this.centroidWorld=new THREE.Vector3;this.centroidScreen=new THREE.Vector3;this.normalWorld=new THREE.Vector3;this.vertexNormalsWorld=[new THREE.Vector3,new THREE.Vector3,new THREE.Vector3,new THREE.Vector3];this.faceMaterial=this.material=null;this.uvs=[[]];this.z=null};THREE.RenderableObject=function(){this.z=this.object=null}; -THREE.RenderableLine=function(){this.z=null;this.v1=new THREE.RenderableVertex;this.v2=new THREE.RenderableVertex;this.material=null}; -THREE.GeometryUtils={merge:function(a,b){for(var c,d,e=a.vertices.length,f=b instanceof THREE.Mesh?b.geometry:b,h=a.vertices,j=f.vertices,k=a.faces,l=f.faces,m=a.faceVertexUvs[0],n=f.faceVertexUvs[0],q={},p=0;pa?b(c,e-1):l[e]b||r>b||q>b){k=a.vertices.length;z=e.clone();w=e.clone();p>=r&&p>=q?(l=l.clone(), -l.lerpSelf(m,0.5),z.a=f,z.b=k,z.c=j,w.a=k,w.b=h,w.c=j,3===e.vertexNormals.length&&(f=e.vertexNormals[0].clone(),f.lerpSelf(e.vertexNormals[1],0.5),z.vertexNormals[1].copy(f),w.vertexNormals[0].copy(f)),3===e.vertexColors.length&&(f=e.vertexColors[0].clone(),f.lerpSelf(e.vertexColors[1],0.5),z.vertexColors[1].copy(f),w.vertexColors[0].copy(f)),e=0):r>=p&&r>=q?(l=m.clone(),l.lerpSelf(n,0.5),z.a=f,z.b=h,z.c=k,w.a=k,w.b=j,w.c=f,3===e.vertexNormals.length&&(f=e.vertexNormals[1].clone(),f.lerpSelf(e.vertexNormals[2], -0.5),z.vertexNormals[2].copy(f),w.vertexNormals[0].copy(f),w.vertexNormals[1].copy(e.vertexNormals[2]),w.vertexNormals[2].copy(e.vertexNormals[0])),3===e.vertexColors.length&&(f=e.vertexColors[1].clone(),f.lerpSelf(e.vertexColors[2],0.5),z.vertexColors[2].copy(f),w.vertexColors[0].copy(f),w.vertexColors[1].copy(e.vertexColors[2]),w.vertexColors[2].copy(e.vertexColors[0])),e=1):(l=l.clone(),l.lerpSelf(n,0.5),z.a=f,z.b=h,z.c=k,w.a=k,w.b=h,w.c=j,3===e.vertexNormals.length&&(f=e.vertexNormals[0].clone(), -f.lerpSelf(e.vertexNormals[2],0.5),z.vertexNormals[2].copy(f),w.vertexNormals[0].copy(f)),3===e.vertexColors.length&&(f=e.vertexColors[0].clone(),f.lerpSelf(e.vertexColors[2],0.5),z.vertexColors[2].copy(f),w.vertexColors[0].copy(f)),e=2);C.push(z,w);a.vertices.push(l);f=0;for(h=a.faceVertexUvs.length;fb||r>b||u>b||s>b){y=a.vertices.length;D= -a.vertices.length+1;z=e.clone();w=e.clone();p>=r&&p>=u&&p>=s||u>=r&&u>=p&&u>=s?(p=l.clone(),p.lerpSelf(m,0.5),m=n.clone(),m.lerpSelf(q,0.5),z.a=f,z.b=y,z.c=D,z.d=k,w.a=y,w.b=h,w.c=j,w.d=D,4===e.vertexNormals.length&&(f=e.vertexNormals[0].clone(),f.lerpSelf(e.vertexNormals[1],0.5),h=e.vertexNormals[2].clone(),h.lerpSelf(e.vertexNormals[3],0.5),z.vertexNormals[1].copy(f),z.vertexNormals[2].copy(h),w.vertexNormals[0].copy(f),w.vertexNormals[3].copy(h)),4===e.vertexColors.length&&(f=e.vertexColors[0].clone(), -f.lerpSelf(e.vertexColors[1],0.5),h=e.vertexColors[2].clone(),h.lerpSelf(e.vertexColors[3],0.5),z.vertexColors[1].copy(f),z.vertexColors[2].copy(h),w.vertexColors[0].copy(f),w.vertexColors[3].copy(h)),e=0):(p=m.clone(),p.lerpSelf(n,0.5),m=q.clone(),m.lerpSelf(l,0.5),z.a=f,z.b=h,z.c=y,z.d=D,w.a=D,w.b=y,w.c=j,w.d=k,4===e.vertexNormals.length&&(f=e.vertexNormals[1].clone(),f.lerpSelf(e.vertexNormals[2],0.5),h=e.vertexNormals[3].clone(),h.lerpSelf(e.vertexNormals[0],0.5),z.vertexNormals[2].copy(f),z.vertexNormals[3].copy(h), -w.vertexNormals[0].copy(h),w.vertexNormals[1].copy(f)),4===e.vertexColors.length&&(f=e.vertexColors[1].clone(),f.lerpSelf(e.vertexColors[2],0.5),h=e.vertexColors[3].clone(),h.lerpSelf(e.vertexColors[0],0.5),z.vertexColors[2].copy(f),z.vertexColors[3].copy(h),w.vertexColors[0].copy(h),w.vertexColors[1].copy(f)),e=1);C.push(z,w);a.vertices.push(p,m);f=0;for(h=a.faceVertexUvs.length;fn-1?0:n-1,p=n+1>e-1?e-1:n+1,r=0>m-1?0:m-1,u=m+1>d-1?d-1:m+1,s=[],y=[0,0,j[4*(n*d+m)]/255*b];s.push([-1,0,j[4*(n*d+r)]/255*b]);s.push([-1,-1,j[4*(q*d+r)]/255*b]);s.push([0, --1,j[4*(q*d+m)]/255*b]);s.push([1,-1,j[4*(q*d+u)]/255*b]);s.push([1,0,j[4*(n*d+u)]/255*b]);s.push([1,1,j[4*(p*d+u)]/255*b]);s.push([0,1,j[4*(p*d+m)]/255*b]);s.push([-1,1,j[4*(p*d+r)]/255*b]);q=[];r=s.length;for(p=0;p 0\nuniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];\nuniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];\n#endif\n#if MAX_POINT_LIGHTS > 0\nuniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];\nvarying vec4 vPointLight[ MAX_POINT_LIGHTS ];\n#endif\n#ifdef WRAP_AROUND\nuniform vec3 wrapRGB;\n#endif\nvarying vec3 vViewPosition;", -THREE.ShaderChunk.shadowmap_pars_fragment,THREE.ShaderChunk.fog_pars_fragment,"void main() {\ngl_FragColor = vec4( vec3( 1.0 ), uOpacity );\nvec3 specularTex = vec3( 1.0 );\nvec3 normalTex = texture2D( tNormal, vUv ).xyz * 2.0 - 1.0;\nnormalTex.xy *= uNormalScale;\nnormalTex = normalize( normalTex );\nif( enableDiffuse ) {\n#ifdef GAMMA_INPUT\nvec4 texelColor = texture2D( tDiffuse, vUv );\ntexelColor.xyz *= texelColor.xyz;\ngl_FragColor = gl_FragColor * texelColor;\n#else\ngl_FragColor = gl_FragColor * texture2D( tDiffuse, vUv );\n#endif\n}\nif( enableAO ) {\n#ifdef GAMMA_INPUT\nvec4 aoColor = texture2D( tAO, vUv );\naoColor.xyz *= aoColor.xyz;\ngl_FragColor.xyz = gl_FragColor.xyz * aoColor.xyz;\n#else\ngl_FragColor.xyz = gl_FragColor.xyz * texture2D( tAO, vUv ).xyz;\n#endif\n}\nif( enableSpecular )\nspecularTex = texture2D( tSpecular, vUv ).xyz;\nmat3 tsb = mat3( normalize( vTangent ), normalize( vBinormal ), normalize( vNormal ) );\nvec3 finalNormal = tsb * normalTex;\nvec3 normal = normalize( finalNormal );\nvec3 viewPosition = normalize( vViewPosition );\n#if MAX_POINT_LIGHTS > 0\nvec3 pointDiffuse = vec3( 0.0 );\nvec3 pointSpecular = vec3( 0.0 );\nfor ( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {\nvec3 pointVector = normalize( vPointLight[ i ].xyz );\nfloat pointDistance = vPointLight[ i ].w;\n#ifdef WRAP_AROUND\nfloat pointDiffuseWeightFull = max( dot( normal, pointVector ), 0.0 );\nfloat pointDiffuseWeightHalf = max( 0.5 * dot( normal, pointVector ) + 0.5, 0.0 );\nvec3 pointDiffuseWeight = mix( vec3 ( pointDiffuseWeightFull ), vec3( pointDiffuseWeightHalf ), wrapRGB );\n#else\nfloat pointDiffuseWeight = max( dot( normal, pointVector ), 0.0 );\n#endif\npointDiffuse += pointDistance * pointLightColor[ i ] * uDiffuseColor * pointDiffuseWeight;\nvec3 pointHalfVector = normalize( pointVector + viewPosition );\nfloat pointDotNormalHalf = max( dot( normal, pointHalfVector ), 0.0 );\nfloat pointSpecularWeight = specularTex.r * max( pow( pointDotNormalHalf, uShininess ), 0.0 );\n#ifdef PHYSICALLY_BASED_SHADING\nfloat specularNormalization = ( uShininess + 2.0001 ) / 8.0;\nvec3 schlick = uSpecularColor + vec3( 1.0 - uSpecularColor ) * pow( 1.0 - dot( pointVector, pointHalfVector ), 5.0 );\npointSpecular += schlick * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * pointDistance * specularNormalization;\n#else\npointSpecular += pointDistance * pointLightColor[ i ] * uSpecularColor * pointSpecularWeight * pointDiffuseWeight;\n#endif\n}\n#endif\n#if MAX_DIR_LIGHTS > 0\nvec3 dirDiffuse = vec3( 0.0 );\nvec3 dirSpecular = vec3( 0.0 );\nfor( int i = 0; i < MAX_DIR_LIGHTS; i++ ) {\nvec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );\nvec3 dirVector = normalize( lDirection.xyz );\n#ifdef WRAP_AROUND\nfloat directionalLightWeightingFull = max( dot( normal, dirVector ), 0.0 );\nfloat directionalLightWeightingHalf = max( 0.5 * dot( normal, dirVector ) + 0.5, 0.0 );\nvec3 dirDiffuseWeight = mix( vec3( directionalLightWeightingFull ), vec3( directionalLightWeightingHalf ), wrapRGB );\n#else\nfloat dirDiffuseWeight = max( dot( normal, dirVector ), 0.0 );\n#endif\ndirDiffuse += directionalLightColor[ i ] * uDiffuseColor * dirDiffuseWeight;\nvec3 dirHalfVector = normalize( dirVector + viewPosition );\nfloat dirDotNormalHalf = max( dot( normal, dirHalfVector ), 0.0 );\nfloat dirSpecularWeight = specularTex.r * max( pow( dirDotNormalHalf, uShininess ), 0.0 );\n#ifdef PHYSICALLY_BASED_SHADING\nfloat specularNormalization = ( uShininess + 2.0001 ) / 8.0;\nvec3 schlick = uSpecularColor + vec3( 1.0 - uSpecularColor ) * pow( 1.0 - dot( dirVector, dirHalfVector ), 5.0 );\ndirSpecular += schlick * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight * specularNormalization;\n#else\ndirSpecular += directionalLightColor[ i ] * uSpecularColor * dirSpecularWeight * dirDiffuseWeight;\n#endif\n}\n#endif\nvec3 totalDiffuse = vec3( 0.0 );\nvec3 totalSpecular = vec3( 0.0 );\n#if MAX_DIR_LIGHTS > 0\ntotalDiffuse += dirDiffuse;\ntotalSpecular += dirSpecular;\n#endif\n#if MAX_POINT_LIGHTS > 0\ntotalDiffuse += pointDiffuse;\ntotalSpecular += pointSpecular;\n#endif\ngl_FragColor.xyz = gl_FragColor.xyz * ( totalDiffuse + ambientLightColor * uAmbientColor) + totalSpecular;\nif ( enableReflection ) {\nvec3 wPos = cameraPosition - vViewPosition;\nvec3 vReflect = reflect( normalize( wPos ), normal );\nvec4 cubeColor = textureCube( tCube, vec3( -vReflect.x, vReflect.yz ) );\n#ifdef GAMMA_INPUT\ncubeColor.xyz *= cubeColor.xyz;\n#endif\ngl_FragColor.xyz = mix( gl_FragColor.xyz, cubeColor.xyz, specularTex.r * uReflectivity );\n}", -THREE.ShaderChunk.shadowmap_fragment,THREE.ShaderChunk.linear_to_gamma_fragment,THREE.ShaderChunk.fog_fragment,"}"].join("\n"),vertexShader:["attribute vec4 tangent;\nuniform vec2 uOffset;\nuniform vec2 uRepeat;\n#ifdef VERTEX_TEXTURES\nuniform sampler2D tDisplacement;\nuniform float uDisplacementScale;\nuniform float uDisplacementBias;\n#endif\nvarying vec3 vTangent;\nvarying vec3 vBinormal;\nvarying vec3 vNormal;\nvarying vec2 vUv;\n#if MAX_POINT_LIGHTS > 0\nuniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];\nuniform float pointLightDistance[ MAX_POINT_LIGHTS ];\nvarying vec4 vPointLight[ MAX_POINT_LIGHTS ];\n#endif\nvarying vec3 vViewPosition;", -THREE.ShaderChunk.shadowmap_pars_vertex,"void main() {\nvec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );\nvViewPosition = -mvPosition.xyz;\nvNormal = normalMatrix * normal;\nvTangent = normalMatrix * tangent.xyz;\nvBinormal = cross( vNormal, vTangent ) * tangent.w;\nvUv = uv * uRepeat + uOffset;\n#if MAX_POINT_LIGHTS > 0\nfor( int i = 0; i < MAX_POINT_LIGHTS; i++ ) {\nvec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );\nvec3 lVector = lPosition.xyz - mvPosition.xyz;\nfloat lDistance = 1.0;\nif ( pointLightDistance[ i ] > 0.0 )\nlDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );\nlVector = normalize( lVector );\nvPointLight[ i ] = vec4( lVector, lDistance );\n}\n#endif\n#ifdef VERTEX_TEXTURES\nvec3 dv = texture2D( tDisplacement, uv ).xyz;\nfloat df = uDisplacementScale * dv.x + uDisplacementBias;\nvec4 displacedPosition = vec4( normalize( vNormal.xyz ) * df, 0.0 ) + mvPosition;\ngl_Position = projectionMatrix * displacedPosition;\n#else\ngl_Position = projectionMatrix * mvPosition;\n#endif", -THREE.ShaderChunk.shadowmap_vertex,"}"].join("\n")},cube:{uniforms:{tCube:{type:"t",value:1,texture:null},tFlip:{type:"f",value:-1}},vertexShader:"varying vec3 vViewPosition;\nvoid main() {\nvec4 mPosition = objectMatrix * vec4( position, 1.0 );\nvViewPosition = cameraPosition - mPosition.xyz;\ngl_Position = projectionMatrix * modelViewMatrix * vec4( position, 1.0 );\n}",fragmentShader:"uniform samplerCube tCube;\nuniform float tFlip;\nvarying vec3 vViewPosition;\nvoid main() {\nvec3 wPos = cameraPosition - vViewPosition;\ngl_FragColor = textureCube( tCube, vec3( tFlip * wPos.x, wPos.yz ) );\n}"}}}); -THREE.BufferGeometry=function(){this.id=THREE.GeometryCount++;this.vertexColorArray=this.vertexUvArray=this.vertexNormalArray=this.vertexPositionArray=this.vertexIndexArray=this.vertexColorBuffer=this.vertexUvBuffer=this.vertexNormalBuffer=this.vertexPositionBuffer=this.vertexIndexBuffer=null;this.dynamic=!1;this.boundingSphere=this.boundingBox=null;this.morphTargets=[]};THREE.BufferGeometry.prototype={constructor:THREE.BufferGeometry,computeBoundingBox:function(){},computeBoundingSphere:function(){}}; -THREE.CubeGeometry=function(a,b,c,d,e,f,h,j){function k(a,b,c,h,j,k,m,p){var n,q=d||1,r=e||1,s=j/2,u=k/2,y=l.vertices.length;if("x"===a&&"y"===b||"y"===a&&"x"===b)n="z";else if("x"===a&&"z"===b||"z"===a&&"x"===b)n="y",r=f||1;else if("z"===a&&"y"===b||"y"===a&&"z"===b)n="x",q=f||1;var z=q+1,D=r+1,J=j/q,T=k/r,L=new THREE.Vector3;L[n]=0p;p++)this.materials.push(h)}p=0;s=1;r=2;y=3;u=4;D=5}else this.materials= -[];this.sides={px:!0,nx:!0,py:!0,ny:!0,pz:!0,nz:!0};if(void 0!=j)for(var z in j)void 0!==this.sides[z]&&(this.sides[z]=j[z]);this.sides.px&&k("z","y",-1,-1,c,b,m,p);this.sides.nx&&k("z","y",1,-1,c,b,-m,s);this.sides.py&&k("x","z",1,1,a,c,n,r);this.sides.ny&&k("x","z",1,-1,a,c,-n,y);this.sides.pz&&k("x","y",1,-1,a,b,q,u);this.sides.nz&&k("x","y",-1,-1,a,b,-q,D);this.computeCentroids();this.mergeVertices()};THREE.CubeGeometry.prototype=new THREE.Geometry;THREE.CubeGeometry.prototype.constructor=THREE.CubeGeometry; -THREE.CylinderGeometry=function(a,b,c,d,e,f){THREE.Geometry.call(this);a=void 0!==a?a:20;b=void 0!==b?b:20;c=void 0!==c?c:100;var h=c/2;d=d||8;e=e||1;var j,k,l=[],m=[];for(k=0;k<=e;k++){var n=[],q=[],p=k/e,r=p*(b-a)+a;for(j=0;j<=d;j++){var u=j/d,s=new THREE.Vector3;s.x=r*Math.sin(2*u*Math.PI);s.y=-p*c+h;s.z=r*Math.cos(2*u*Math.PI);this.vertices.push(s);n.push(this.vertices.length-1);q.push(new THREE.UV(u,p))}l.push(n);m.push(q)}c=(b-a)/c;for(j=0;jd?(d=new THREE.Face3(a.index,b.index,c.index,[a.clone(),b.clone(),c.clone()]),d.centroid.addSelf(a).addSelf(b).addSelf(c).divideScalar(3),d.normal=d.centroid.clone().normalize(),k.faces.push(d),d=Math.atan2(d.centroid.z,-d.centroid.x), -k.faceVertexUvs[0].push([j(a.uv,a,d),j(b.uv,b,d),j(c.uv,c,d)])):(d-=1,f(a,h(a,b),h(a,c),d),f(h(a,b),b,h(b,c),d),f(h(a,c),h(b,c),c,d),f(h(a,b),h(b,c),h(a,c),d))}function h(a,b){n[a.index]||(n[a.index]=[]);n[b.index]||(n[b.index]=[]);var c=n[a.index][b.index];void 0===c&&(n[a.index][b.index]=n[b.index][a.index]=c=e((new THREE.Vector3).add(a,b).divideScalar(2)));return c}function j(a,b,c){0>c&&1===a.u&&(a=new THREE.UV(a.u-1,a.v));0===b.x&&0===b.z&&(a=new THREE.UV(c/2/Math.PI+0.5,a.v));return a}THREE.Geometry.call(this); -c=c||1;d=d||0;for(var k=this,l=0,m=a.length;la&&(a=1);this.camera.near=a+this.slabNear;1>this.camera.near&&(this.camera.near=1);this.camera.far=a+this.slabFar;this.camera.near+1>this.camera.far&&(this.camera.far=this.camera.near+1);this.scene.fog.near=this.camera.near+this.fogStart*(this.camera.far-this.camera.near); -this.scene.fog.far=this.camera.far;this.camera.updateProjectionMatrix()};c.initializeScene=function(){this.scene=new THREE.Scene;this.scene.fog=new THREE.Fog(this.bgColor,100,200);this.modelGroup=new THREE.Object3D;this.rotationGroup=new THREE.Object3D;this.rotationGroup.useQuaternion=!0;this.rotationGroup.quaternion=new THREE.Quaternion(0,-1,0,0);this.rotationGroup.add(this.modelGroup);this.scene.add(this.rotationGroup);this.setupLights(this.scene)};c.show=function(){this.scene&&(this.setSlabAndFog(), 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-
- - \ No newline at end of file diff --git a/legacy/cip.htm b/legacy/cip.htm deleted file mode 100644 index aff06d8..0000000 --- a/legacy/cip.htm +++ /dev/null @@ -1,129 +0,0 @@ - - - -Jmol CIP Demo - - - - - - - - - - - - - -
-

Cahn-Ingold-Prelog Stereochemistry Page

-Draw compounds in 2D and convert them to 3D or search for models in 3D, then show Jmol's -calculation of the CIP descriptors -for that compound. You can save your work as an SDF model file - or as a PNG+Jmol image/model (droppable back into this page or into Jmol). -

- -
-
- -
 - -
- -		 - -info -clear -no info -
- -
-
-JSME SMILES: -
-JSmol OpenSMILES: - - diff --git a/legacy/compare2.htm b/legacy/compare2.htm deleted file mode 100644 index b85181f..0000000 --- a/legacy/compare2.htm +++ /dev/null @@ -1,242 +0,0 @@ - - - -Jmol SMILES Correlation Demo - - - - - - - - -This page demonstrates how you can use Jmol to map the atom numbering of one model to another using Jmol SMILES. -
We use NCI/CADD and PubChem as examples of two different sources. Search for a structure such as tylenol, then pick an atom or table entry. -
You can also draw a structure using JSME and press test. Or, you could provide two structures of your own by drag-dropping them into the two applets. -
Realize that PubChem only has compounds deposited to it. It will fail to load a compound it doesn't have in its database. - - - - - - - - - - - - - - - - - -
NCI/CADD -JSME -PubChem -
- - - - -
-
- -		 - - - -
- -
-NCI SMILES:
-		 -JSME SMILES:
-		 -PubChem SMILES:
-
-Jmol fully elaborated SMILES:
Jmol SMILES
-
-
-
-How It Works -

-
-When a structure is loaded via the JSME test button, the page queries JSME for the SMILES of the -drawn compound. This SMILES is passed to NCI/CADD and PubCHEM using Jmol's LOAD command. -The page gets a callback to loadCallback() anytime a structure is loaded and requests from -the NCI applet its compound's fully elaborated SMILES, evaluating in Jmol show('smiles/hydrogen'). -This SMILES is unusual, as it includes every hydrogen atom and indicates "chirality" even at CH3 and CH2 positions. -
-
-JSmol then queries both applets for a match to that SMILES using {*}.find(smiles,'map'). -The result is a zero-based array of atom indices that match every atom in the SMILES. -This atom correlation map can then be used to match atoms in one structure to atoms in the other structure. -
-
-
- - - - - diff --git a/legacy/correlate.htm b/legacy/correlate.htm deleted file mode 100644 index e30615b..0000000 --- a/legacy/correlate.htm +++ /dev/null @@ -1,236 +0,0 @@ - - - - CORRELATE: Jmol SMILES for Model Comparison - - - - - - - - - - - - - - - - - -
-
- - \ No newline at end of file diff --git a/legacy/cover.htm b/legacy/cover.htm deleted file mode 100644 index 5a613d9..0000000 --- a/legacy/cover.htm +++ /dev/null @@ -1,90 +0,0 @@ - - - -HTML5-only and WebGL Jmol Demo - - - - - - - - - - -
-
-iPad mode: In this canvas the model is already loading behind the image. It will automatically display when it is loaded. -		 -
-iPhone mode: In this canvas we just have an image. Clicking on the image will load the code and display the model. -
- - diff --git a/legacy/coverJava.htm b/legacy/coverJava.htm deleted file mode 100644 index 0189228..0000000 --- a/legacy/coverJava.htm +++ /dev/null @@ -1,84 +0,0 @@ - - - -HTML5-only and WebGL Jmol Demo - - - - - - - - - -
-
-JAVA mode: In this canvas we just have an image. Clicking on the image will load the JAVA code and display the model. -
- - diff --git a/legacy/density/3hyd.pdb b/legacy/density/3hyd.pdb deleted file mode 100644 index f3ba72d..0000000 --- a/legacy/density/3hyd.pdb +++ /dev/null @@ -1,561 +0,0 @@ -HEADER PROTEIN FIBRIL 22-JUN-09 3HYD -TITLE LVEALYL PEPTIDE DERIVED FROM HUMAN INSULIN CHAIN B, RESIDUES -TITLE 2 11-17 -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: INSULIN; -COMPND 3 CHAIN: A; -COMPND 4 FRAGMENT: UNP RESIDUES 34-41 OF CHAIN B; -COMPND 5 SYNONYM: INSULIN B CHAIN; -COMPND 6 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 SYNTHETIC: YES -KEYWDS AMYLOID-LIKE PROTOFIBRIL, CARBOHYDRATE METABOLISM, CLEAVAGE -KEYWDS 2 ON PAIR OF BASIC RESIDUES, DIABETES MELLITUS, DISEASE -KEYWDS 3 MUTATION, DISULFIDE BOND, GLUCOSE METABOLISM, HORMONE, -KEYWDS 4 PHARMACEUTICAL, SECRETED, PROTEIN FIBRIL -EXPDTA X-RAY DIFFRACTION -AUTHOR M.I.IVANOVA,M.R.SAWAYA,D.EISENBERG -REVDAT 2 24-NOV-09 3HYD 1 JRNL -REVDAT 1 06-OCT-09 3HYD 0 -JRNL AUTH M.I.IVANOVA,S.A.SIEVERS,M.R.SAWAYA,J.S.WALL, -JRNL AUTH 2 D.EISENBERG -JRNL TITL MOLECULAR BASIS FOR INSULIN FIBRIL ASSEMBLY. -JRNL REF PROC.NATL.ACAD.SCI.USA V. 106 18990 2009 -JRNL REFN ISSN 0027-8424 -JRNL PMID 19864624 -JRNL DOI 10.1073/PNAS.0910080106 -REMARK 1 -REMARK 2 -REMARK 2 RESOLUTION. 1.00 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : REFMAC 5.5.0072 -REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON -REMARK 3 -REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 16.14 -REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 -REMARK 3 COMPLETENESS FOR RANGE (%) : 95.1 -REMARK 3 NUMBER OF REFLECTIONS : 2644 -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT -REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM -REMARK 3 R VALUE (WORKING + TEST SET) : 0.149 -REMARK 3 R VALUE (WORKING SET) : 0.146 -REMARK 3 FREE R VALUE : 0.180 -REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.400 -REMARK 3 FREE R VALUE TEST SET COUNT : 248 -REMARK 3 -REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. -REMARK 3 TOTAL NUMBER OF BINS USED : 5 -REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.00 -REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.12 -REMARK 3 REFLECTION IN BIN (WORKING SET) : 583 -REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 88.45 -REMARK 3 BIN R VALUE (WORKING SET) : 0.2320 -REMARK 3 BIN FREE R VALUE SET COUNT : 68 -REMARK 3 BIN FREE R VALUE : 0.3380 -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 133 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 0 -REMARK 3 SOLVENT ATOMS : 3 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : 6.60 -REMARK 3 MEAN B VALUE (OVERALL, A**2) : 6.56 -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : 0.04000 -REMARK 3 B22 (A**2) : -0.55000 -REMARK 3 B33 (A**2) : 0.45000 -REMARK 3 B12 (A**2) : 0.00000 -REMARK 3 B13 (A**2) : -0.28000 -REMARK 3 B23 (A**2) : 0.00000 -REMARK 3 -REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. -REMARK 3 ESU BASED ON R VALUE (A): 0.030 -REMARK 3 ESU BASED ON FREE R VALUE (A): 0.032 -REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.019 -REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 0.849 -REMARK 3 -REMARK 3 CORRELATION COEFFICIENTS. -REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.966 -REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.961 -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT -REMARK 3 BOND LENGTHS REFINED ATOMS (A): 65 ; 0.015 ; 0.023 -REMARK 3 BOND LENGTHS OTHERS (A): 69 ; 0.005 ; 0.020 -REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 90 ; 1.790 ; 2.122 -REMARK 3 BOND ANGLES OTHERS (DEGREES): 158 ; 0.851 ; 3.000 -REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 8 ; 7.471 ; 5.000 -REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 3 ;23.570 ;26.667 -REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 12 ;10.059 ;15.000 -REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL -REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 12 ; 0.147 ; 0.200 -REMARK 3 GENERAL PLANES REFINED ATOMS (A): 69 ; 0.006 ; 0.020 -REMARK 3 GENERAL PLANES OTHERS (A): 11 ; 0.000 ; 0.020 -REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL -REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL -REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL -REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT -REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 38 ; 2.258 ; 2.000 -REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 17 ; 0.821 ; 2.000 -REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 61 ; 3.043 ; 3.000 -REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 27 ; 3.713 ; 2.000 -REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 28 ; 5.334 ; 3.000 -REMARK 3 -REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT -REMARK 3 RIGID-BOND RESTRAINTS (A**2): 134 ; 2.469 ; 3.000 -REMARK 3 SPHERICITY; FREE ATOMS (A**2): 3 ;15.407 ; 3.000 -REMARK 3 SPHERICITY; BONDED ATOMS (A**2): 133 ; 3.708 ; 3.000 -REMARK 3 -REMARK 3 NCS RESTRAINTS STATISTICS -REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL -REMARK 3 -REMARK 3 TLS DETAILS -REMARK 3 NUMBER OF TLS GROUPS : NULL -REMARK 3 -REMARK 3 BULK SOLVENT MODELLING. -REMARK 3 METHOD USED : MASK -REMARK 3 PARAMETERS FOR MASK CALCULATION -REMARK 3 VDW PROBE RADIUS : 1.40 -REMARK 3 ION PROBE RADIUS : 0.80 -REMARK 3 SHRINKAGE RADIUS : 0.80 -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE -REMARK 3 RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY -REMARK 4 -REMARK 4 3HYD COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUL-09. -REMARK 100 THE RCSB ID CODE IS RCSB053733. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : 19-NOV-06; 19-NOV-06 -REMARK 200 TEMPERATURE (KELVIN) : 100; 100 -REMARK 200 PH : 5.5 -REMARK 200 NUMBER OF CRYSTALS USED : 2 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y; Y -REMARK 200 RADIATION SOURCE : SLS; SLS -REMARK 200 BEAMLINE : X10SA; X10SA -REMARK 200 X-RAY GENERATOR MODEL : NULL; NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M; M -REMARK 200 WAVELENGTH OR RANGE (A) : 0.97645; 0.97645 -REMARK 200 MONOCHROMATOR : NULL; NULL -REMARK 200 OPTICS : NULL; NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : CCD; CCD -REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD; -REMARK 200 MARMOSAIC 225 MM CCD -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL -REMARK 200 DATA SCALING SOFTWARE : HKL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2647 -REMARK 200 RESOLUTION RANGE HIGH (A) : 1.000 -REMARK 200 RESOLUTION RANGE LOW (A) : 90.000 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 95.1 -REMARK 200 DATA REDUNDANCY : 5.000 -REMARK 200 R MERGE (I) : 0.18400 -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : 7.1520 -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.00 -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.08 -REMARK 200 COMPLETENESS FOR SHELL (%) : 84.7 -REMARK 200 DATA REDUNDANCY IN SHELL : 3.70 -REMARK 200 R MERGE FOR SHELL (I) : 0.36100 -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : 3.260 -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; SINGLE WAVELENGTH -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT -REMARK 200 SOFTWARE USED: PHASER -REMARK 200 STARTING MODEL: AN IDEALIZED BETA STRAND -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): NULL -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: 20% MPD, 0.1M SODIUM CITRATE PH -REMARK 280 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X,Y,-Z -REMARK 290 3555 X+1/2,Y+1/2,Z -REMARK 290 4555 -X+1/2,Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 24.73900 -REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 2.41900 -REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 24.73900 -REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 2.41900 -REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 300 REMARK: THE BIOLOGICAL UNIT IS A -REMARK 300 INDEFINITELY LONG PAIR OF SHEETS (A PROTOFIBRIL). ONE SHEET -REMARK 300 FORMED BY CHAIN A AND CRYSTALLOGRAPHIC TRANSLATIONS -REMARK 300 ALONG THE B CELL DIMENSION (E.G. X,Y,Z AND X,Y+1,Z). THE -REMARK 300 SECOND SHEET IS CONSTRUCTED FROM 1/2-X,1/2+Y,1-Z AND -REMARK 300 CRYSTALLOGRAPHIC TRANSLATIONS ALONG THE B CELL DIMENSION -REMARK 300 (E.G. 1/2-X,3/2+Y,1-Z). -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 4.83800 -REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 -REMARK 350 BIOMT1 3 -1.000000 0.000000 0.000000 22.48754 -REMARK 350 BIOMT2 3 0.000000 1.000000 0.000000 2.41900 -REMARK 350 BIOMT3 3 0.000000 0.000000 -1.000000 19.31120 -REMARK 350 BIOMT1 4 -1.000000 0.000000 0.000000 22.48754 -REMARK 350 BIOMT2 4 0.000000 1.000000 0.000000 7.25700 -REMARK 350 BIOMT3 4 0.000000 0.000000 -1.000000 19.31120 -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 2OMQ RELATED DB: PDB -REMARK 900 RESIDUES 12-17 FROM THE INSULIN B-CHAIN. -DBREF 3HYD A 1 7 UNP P01308 INS_HUMAN 35 41 -SEQRES 1 A 7 LEU VAL GLU ALA LEU TYR LEU -FORMUL 2 HOH *3(H2 O) -CRYST1 49.478 4.838 19.442 90.00 96.65 90.00 C 1 2 1 4 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.020211 0.000000 0.002357 0.00000 -SCALE2 0.000000 0.206697 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.051784 0.00000 -ATOM 1 N LEU A 1 1.149 1.920 3.550 1.00 5.65 N -ANISOU 1 N LEU A 1 480 971 693 150 63 14 N -ATOM 2 CA LEU A 1 2.138 2.288 4.580 1.00 5.04 C -ANISOU 2 CA LEU A 1 636 614 665 33 4 -131 C -ATOM 3 C LEU A 1 3.461 1.638 4.282 1.00 3.88 C -ANISOU 3 C LEU A 1 385 511 576 -39 -35 -81 C -ATOM 4 O LEU A 1 3.527 0.405 4.165 1.00 4.79 O -ANISOU 4 O LEU A 1 463 508 848 23 10 -50 O -ATOM 5 CB LEU A 1 1.635 1.889 5.948 1.00 6.19 C -ANISOU 5 CB LEU A 1 698 982 671 137 81 -25 C -ATOM 6 CG LEU A 1 2.444 2.344 7.182 1.00 10.41 C -ANISOU 6 CG LEU A 1 1126 1967 863 136 67 -217 C -ATOM 7 CD1 LEU A 1 1.603 2.227 8.438 1.00 18.81 C -ANISOU 7 CD1 LEU A 1 2283 3608 1256 152 330 -519 C -ATOM 8 CD2 LEU A 1 3.699 1.583 7.375 1.00 10.45 C -ANISOU 8 CD2 LEU A 1 1204 1622 1142 -69 57 118 C -ATOM 9 H1 LEU A 1 1.127 0.953 3.458 1.00 5.40 H -ANISOU 9 H1 LEU A 1 568 822 662 61 8 -14 H -ATOM 10 H2 LEU A 1 0.274 2.239 3.813 1.00 5.15 H -ANISOU 10 H2 LEU A 1 540 761 653 63 13 -15 H -ATOM 11 H3 LEU A 1 1.404 2.323 2.704 1.00 5.24 H -ANISOU 11 H3 LEU A 1 562 769 657 54 9 -14 H -ATOM 12 HA LEU A 1 2.249 3.258 4.575 1.00 4.84 H -ANISOU 12 HA LEU A 1 557 657 623 31 2 -43 H -ATOM 13 HB2 LEU A 1 0.742 2.251 6.048 1.00 6.49 H -ANISOU 13 HB2 LEU A 1 747 990 726 66 15 -61 H -ATOM 14 HB3 LEU A 1 1.585 0.920 5.978 1.00 6.58 H -ANISOU 14 HB3 LEU A 1 780 989 729 55 12 -60 H -ATOM 15 HG LEU A 1 2.680 3.278 7.071 1.00 10.84 H -ANISOU 15 HG LEU A 1 1278 1792 1047 68 43 -115 H -ATOM 16 HD11 LEU A 1 2.094 2.588 9.181 1.00 14.99 H -ANISOU 16 HD11 LEU A 1 1834 2422 1440 60 116 -168 H -ATOM 17 HD12 LEU A 1 1.404 1.298 8.594 1.00 15.61 H -ANISOU 17 HD12 LEU A 1 1856 2646 1428 117 87 -214 H -ATOM 18 HD13 LEU A 1 0.787 2.722 8.316 1.00 15.30 H -ANISOU 18 HD13 LEU A 1 1927 2469 1416 -16 108 -189 H -ATOM 19 HD21 LEU A 1 3.547 0.650 7.120 1.00 10.08 H -ANISOU 19 HD21 LEU A 1 1199 1510 1119 13 21 2 H -ATOM 20 HD22 LEU A 1 3.964 1.634 8.317 1.00 10.06 H -ANISOU 20 HD22 LEU A 1 1199 1492 1129 8 24 0 H -ATOM 21 HD23 LEU A 1 4.396 1.980 6.816 1.00 9.93 H -ANISOU 21 HD23 LEU A 1 1184 1485 1104 2 28 1 H -ATOM 22 N VAL A 2 4.521 2.434 4.230 1.00 3.54 N -ANISOU 22 N VAL A 2 519 371 454 50 -60 -38 N -ATOM 23 CA VAL A 2 5.866 1.930 4.058 1.00 3.13 C -ANISOU 23 CA VAL A 2 365 412 412 0 -102 -63 C -ATOM 24 C VAL A 2 6.790 2.592 5.064 1.00 3.68 C -ANISOU 24 C VAL A 2 394 369 635 83 122 29 C -ATOM 25 O VAL A 2 6.806 3.837 5.179 1.00 4.26 O -ANISOU 25 O VAL A 2 452 532 633 21 -112 7 O -ATOM 26 CB VAL A 2 6.425 2.168 2.650 1.00 3.78 C -ANISOU 26 CB VAL A 2 505 448 481 46 36 -68 C -ATOM 27 CG1 VAL A 2 7.834 1.667 2.541 1.00 5.01 C -ANISOU 27 CG1 VAL A 2 578 840 485 25 -26 -10 C -ATOM 28 CG2 VAL A 2 5.522 1.554 1.584 1.00 5.05 C -ANISOU 28 CG2 VAL A 2 560 876 483 -232 -103 -117 C -ATOM 29 H VAL A 2 4.482 3.290 4.290 1.00 3.28 H -ANISOU 29 H VAL A 2 423 378 442 2 -33 -29 H -ATOM 30 HA VAL A 2 5.875 0.967 4.219 1.00 3.38 H -ANISOU 30 HA VAL A 2 419 402 462 13 -11 -26 H -ATOM 31 HB VAL A 2 6.447 3.134 2.489 1.00 3.90 H -ANISOU 31 HB VAL A 2 487 517 475 -21 -18 -37 H -ATOM 32 HG11 VAL A 2 8.026 1.465 1.622 1.00 4.53 H -ANISOU 32 HG11 VAL A 2 549 651 520 5 -6 -15 H -ATOM 33 HG12 VAL A 2 7.933 0.873 3.073 1.00 4.63 H -ANISOU 33 HG12 VAL A 2 552 670 534 3 -5 -25 H -ATOM 34 HG13 VAL A 2 8.436 2.348 2.851 1.00 4.60 H -ANISOU 34 HG13 VAL A 2 559 662 526 12 -3 -10 H -ATOM 35 HG21 VAL A 2 5.433 0.614 1.755 1.00 4.78 H -ANISOU 35 HG21 VAL A 2 567 722 527 -79 -35 -62 H -ATOM 36 HG22 VAL A 2 5.916 1.693 0.720 1.00 4.65 H -ANISOU 36 HG22 VAL A 2 564 674 528 -82 -37 -55 H -ATOM 37 HG23 VAL A 2 4.662 1.976 1.619 1.00 4.78 H -ANISOU 37 HG23 VAL A 2 604 686 525 -97 -36 -54 H -ATOM 38 N GLU A 3 7.567 1.777 5.771 1.00 2.92 N -ANISOU 38 N GLU A 3 332 325 452 -21 -37 -42 N -ATOM 39 CA AGLU A 3 8.674 2.248 6.587 0.50 3.42 C -ANISOU 39 CA AGLU A 3 353 608 335 -56 83 -108 C -ATOM 40 CA BGLU A 3 8.670 2.254 6.575 0.50 3.37 C -ANISOU 40 CA BGLU A 3 350 600 328 -51 77 -105 C -ATOM 41 C GLU A 3 9.920 1.636 5.964 1.00 2.87 C -ANISOU 41 C GLU A 3 304 476 308 -83 19 -26 C -ATOM 42 O GLU A 3 10.041 0.405 5.901 1.00 3.28 O -ANISOU 42 O GLU A 3 447 346 452 31 51 -79 O -ATOM 43 CB AGLU A 3 8.541 1.813 8.049 0.50 3.31 C -ANISOU 43 CB AGLU A 3 408 470 380 -45 136 -75 C -ATOM 44 CB BGLU A 3 8.513 1.848 8.037 0.50 3.20 C -ANISOU 44 CB BGLU A 3 420 427 366 -23 133 -52 C -ATOM 45 CG AGLU A 3 9.625 2.367 8.970 0.50 3.86 C -ANISOU 45 CG AGLU A 3 511 687 266 -58 57 -1 C -ATOM 46 CG BGLU A 3 9.663 2.264 8.926 0.50 4.43 C -ANISOU 46 CG BGLU A 3 578 726 376 3 26 -84 C -ATOM 47 CD AGLU A 3 9.581 1.798 10.378 0.50 4.30 C -ANISOU 47 CD AGLU A 3 464 534 635 -144 86 -220 C -ATOM 48 CD BGLU A 3 9.372 2.079 10.393 0.50 7.27 C -ANISOU 48 CD BGLU A 3 610 1296 855 14 -34 -37 C -ATOM 49 OE1AGLU A 3 9.326 0.609 10.555 0.50 4.93 O -ANISOU 49 OE1AGLU A 3 697 880 295 -83 70 110 O -ATOM 50 OE1BGLU A 3 8.211 1.826 10.769 0.50 8.58 O -ANISOU 50 OE1BGLU A 3 1133 1266 858 180 119 49 O -ATOM 51 OE2AGLU A 3 9.823 2.595 11.317 0.50 5.24 O -ANISOU 51 OE2AGLU A 3 669 896 423 107 -115 -177 O -ATOM 52 OE2BGLU A 3 10.301 2.252 11.187 0.50 5.38 O -ANISOU 52 OE2BGLU A 3 462 817 764 -60 -54 29 O -ATOM 53 H GLU A 3 7.465 0.924 5.796 1.00 3.13 H -ANISOU 53 H GLU A 3 368 389 432 -24 20 -37 H -ATOM 54 HA AGLU A 3 8.739 3.223 6.557 0.50 3.34 H -ANISOU 54 HA AGLU A 3 385 502 382 -39 32 -53 H -ATOM 55 HA BGLU A 3 8.736 3.228 6.532 0.50 3.32 H -ANISOU 55 HA BGLU A 3 386 494 380 -35 28 -49 H -ATOM 56 HB2AGLU A 3 7.685 2.119 8.386 0.50 3.51 H -ANISOU 56 HB2AGLU A 3 459 503 371 -29 49 -45 H -ATOM 57 HB2BGLU A 3 7.707 2.257 8.388 0.50 3.63 H -ANISOU 57 HB2BGLU A 3 479 497 402 -14 39 -47 H -ATOM 58 HB3AGLU A 3 8.581 0.845 8.093 0.50 3.50 H -ANISOU 58 HB3AGLU A 3 463 494 371 -29 49 -45 H -ATOM 59 HB3BGLU A 3 8.438 0.883 8.085 0.50 3.60 H -ANISOU 59 HB3BGLU A 3 485 479 401 -17 38 -46 H -ATOM 60 HG2AGLU A 3 10.496 2.159 8.600 0.50 3.92 H -ANISOU 60 HG2AGLU A 3 521 552 414 -47 32 -46 H -ATOM 61 HG2BGLU A 3 10.441 1.727 8.712 0.50 4.83 H -ANISOU 61 HG2BGLU A 3 597 699 537 -8 2 -44 H -ATOM 62 HG3AGLU A 3 9.518 3.329 9.035 0.50 4.00 H -ANISOU 62 HG3AGLU A 3 517 586 415 -49 35 -44 H -ATOM 63 HG3BGLU A 3 9.855 3.203 8.775 0.50 4.81 H -ANISOU 63 HG3BGLU A 3 591 697 536 -1 3 -47 H -ATOM 64 N ALA A 4 10.842 2.465 5.490 1.00 2.75 N -ANISOU 64 N ALA A 4 299 449 294 71 6 -49 N -ATOM 65 CA ALA A 4 12.006 2.016 4.750 1.00 3.09 C -ANISOU 65 CA ALA A 4 398 453 322 -24 92 -59 C -ATOM 66 C ALA A 4 13.270 2.689 5.248 1.00 2.94 C -ANISOU 66 C ALA A 4 351 426 339 44 55 -53 C -ATOM 67 O ALA A 4 13.284 3.899 5.529 1.00 3.58 O -ANISOU 67 O ALA A 4 435 501 421 -3 -19 -41 O -ATOM 68 CB ALA A 4 11.833 2.220 3.258 1.00 4.15 C -ANISOU 68 CB ALA A 4 507 762 308 -154 95 -109 C -ATOM 69 H ALA A 4 10.814 3.320 5.588 1.00 2.76 H -ANISOU 69 H ALA A 4 326 406 316 -1 8 -22 H -ATOM 70 HA ALA A 4 12.112 1.056 4.889 1.00 3.11 H -ANISOU 70 HA ALA A 4 393 453 334 -22 35 -36 H -ATOM 71 HB1 ALA A 4 11.060 1.734 2.964 1.00 3.79 H -ANISOU 71 HB1 ALA A 4 482 586 370 -60 35 -38 H -ATOM 72 HB2 ALA A 4 12.615 1.896 2.807 1.00 3.83 H -ANISOU 72 HB2 ALA A 4 491 589 374 -62 31 -36 H -ATOM 73 HB3 ALA A 4 11.717 3.157 3.082 1.00 3.98 H -ANISOU 73 HB3 ALA A 4 491 642 378 -67 36 -47 H -ATOM 74 N LEU A 5 14.334 1.918 5.332 1.00 2.99 N -ANISOU 74 N LEU A 5 410 339 387 -65 95 -60 N -ATOM 75 CA LEU A 5 15.634 2.369 5.796 1.00 3.30 C -ANISOU 75 CA LEU A 5 396 562 295 -85 -7 -68 C -ATOM 76 C LEU A 5 16.689 1.821 4.849 1.00 3.28 C -ANISOU 76 C LEU A 5 421 540 283 -9 -53 50 C -ATOM 77 O LEU A 5 16.716 0.605 4.614 1.00 3.43 O -ANISOU 77 O LEU A 5 392 402 507 3 -28 -52 O -ATOM 78 CB LEU A 5 15.875 1.877 7.209 1.00 4.50 C -ANISOU 78 CB LEU A 5 682 722 306 -44 21 -52 C -ATOM 79 CG LEU A 5 17.250 2.151 7.852 1.00 9.40 C -ANISOU 79 CG LEU A 5 1638 1213 717 -149 -525 135 C -ATOM 80 CD1 LEU A 5 17.789 3.495 7.677 1.00 9.16 C -ANISOU 80 CD1 LEU A 5 1178 1398 903 -251 -359 -207 C -ATOM 81 CD2 LEU A 5 17.128 1.821 9.337 1.00 11.72 C -ANISOU 81 CD2 LEU A 5 2197 1444 811 -421 -588 204 C -ATOM 82 H LEU A 5 14.330 1.085 5.118 1.00 2.86 H -ANISOU 82 H LEU A 5 371 366 348 -36 40 -38 H -ATOM 83 HA LEU A 5 15.679 3.347 5.792 1.00 3.38 H -ANISOU 83 HA LEU A 5 430 516 337 -42 6 -28 H -ATOM 84 HB2 LEU A 5 15.205 2.260 7.785 1.00 4.85 H -ANISOU 84 HB2 LEU A 5 701 717 425 -33 -50 -25 H -ATOM 85 HB3 LEU A 5 15.765 0.916 7.196 1.00 4.98 H -ANISOU 85 HB3 LEU A 5 726 722 444 -43 -65 -16 H -ATOM 86 HG LEU A 5 17.893 1.532 7.474 1.00 8.68 H -ANISOU 86 HG LEU A 5 1339 1182 776 -151 -278 42 H -ATOM 87 HD11 LEU A 5 18.580 3.588 8.214 1.00 8.30 H -ANISOU 87 HD11 LEU A 5 1102 1166 884 -108 -234 -48 H -ATOM 88 HD12 LEU A 5 17.128 4.128 7.958 1.00 8.71 H -ANISOU 88 HD12 LEU A 5 1186 1201 920 -126 -226 -36 H -ATOM 89 HD13 LEU A 5 18.004 3.632 6.753 1.00 8.61 H -ANISOU 89 HD13 LEU A 5 1159 1176 935 -103 -219 -48 H -ATOM 90 HD21 LEU A 5 16.648 2.528 9.774 1.00 10.72 H -ANISOU 90 HD21 LEU A 5 1694 1405 974 -200 -294 122 H -ATOM 91 HD22 LEU A 5 18.009 1.743 9.711 1.00 10.33 H -ANISOU 91 HD22 LEU A 5 1670 1315 939 -152 -237 78 H -ATOM 92 HD23 LEU A 5 16.655 0.991 9.440 1.00 10.20 H -ANISOU 92 HD23 LEU A 5 1637 1310 926 -143 -263 78 H -ATOM 93 N TYR A 6 17.519 2.699 4.281 1.00 3.06 N -ANISOU 93 N TYR A 6 361 383 419 -47 4 -5 N -ATOM 94 CA TYR A 6 18.548 2.342 3.321 1.00 3.08 C -ANISOU 94 CA TYR A 6 380 519 271 -138 47 -54 C -ATOM 95 C TYR A 6 19.876 2.878 3.804 1.00 3.48 C -ANISOU 95 C TYR A 6 491 516 313 43 -11 2 C -ATOM 96 O TYR A 6 20.024 4.082 3.994 1.00 4.60 O -ANISOU 96 O TYR A 6 528 524 695 -66 -86 -85 O -ATOM 97 CB TYR A 6 18.275 2.935 1.947 1.00 3.85 C -ANISOU 97 CB TYR A 6 394 702 364 -122 85 -23 C -ATOM 98 CG TYR A 6 16.873 2.775 1.400 1.00 3.42 C -ANISOU 98 CG TYR A 6 382 603 313 56 49 49 C -ATOM 99 CD1 TYR A 6 15.855 3.614 1.819 1.00 3.67 C -ANISOU 99 CD1 TYR A 6 565 505 324 -58 -28 -9 C -ATOM 100 CD2 TYR A 6 16.556 1.796 0.450 1.00 3.75 C -ANISOU 100 CD2 TYR A 6 416 559 447 80 48 51 C -ATOM 101 CE1 TYR A 6 14.558 3.509 1.303 1.00 3.54 C -ANISOU 101 CE1 TYR A 6 399 487 457 129 -35 69 C -ATOM 102 CE2 TYR A 6 15.281 1.695 -0.071 1.00 3.30 C -ANISOU 102 CE2 TYR A 6 331 626 295 41 -29 -27 C -ATOM 103 CZ TYR A 6 14.283 2.550 0.357 1.00 3.37 C -ANISOU 103 CZ TYR A 6 359 467 451 -97 -16 30 C -ATOM 104 OH TYR A 6 13.017 2.418 -0.175 1.00 3.64 O -ANISOU 104 OH TYR A 6 370 551 461 5 -86 19 O -ATOM 105 H TYR A 6 17.497 3.543 4.445 1.00 2.94 H -ANISOU 105 H TYR A 6 356 399 360 -31 -2 -7 H -ATOM 106 HA TYR A 6 18.611 1.369 3.230 1.00 3.22 H -ANISOU 106 HA TYR A 6 382 492 347 -52 20 -18 H -ATOM 107 HB2 TYR A 6 18.454 3.887 1.978 1.00 3.50 H -ANISOU 107 HB2 TYR A 6 388 586 356 -41 37 -8 H -ATOM 108 HB3 TYR A 6 18.879 2.517 1.315 1.00 3.43 H -ANISOU 108 HB3 TYR A 6 386 560 355 -48 34 -8 H -ATOM 109 HD1 TYR A 6 16.041 4.275 2.443 1.00 3.43 H -ANISOU 109 HD1 TYR A 6 460 483 360 3 -9 16 H -ATOM 110 HD2 TYR A 6 17.223 1.227 0.139 1.00 3.37 H -ANISOU 110 HD2 TYR A 6 377 515 387 40 22 22 H -ATOM 111 HE1 TYR A 6 13.891 4.088 1.592 1.00 3.38 H -ANISOU 111 HE1 TYR A 6 414 456 414 21 -13 29 H -ATOM 112 HE2 TYR A 6 15.090 1.043 -0.705 1.00 3.24 H -ANISOU 112 HE2 TYR A 6 352 501 375 9 0 14 H -ATOM 113 HH TYR A 6 12.808 3.103 -0.576 1.00 3.44 H -ANISOU 113 HH TYR A 6 378 481 448 -18 -25 3 H -ATOM 114 N LEU A 7 20.857 2.006 3.973 1.00 4.38 N -ANISOU 114 N LEU A 7 495 432 737 -29 -127 -96 N -ATOM 115 CA LEU A 7 22.208 2.473 4.312 1.00 6.08 C -ANISOU 115 CA LEU A 7 671 1003 633 117 -112 -193 C -ATOM 116 C LEU A 7 23.293 1.644 3.744 1.00 7.46 C -ANISOU 116 C LEU A 7 618 1275 940 -232 29 -339 C -ATOM 117 O LEU A 7 23.018 0.697 3.000 1.00 13.45 O -ANISOU 117 O LEU A 7 1190 2017 1903 -172 500 -892 O -ATOM 118 CB LEU A 7 22.356 2.753 5.793 1.00 11.09 C -ANISOU 118 CB LEU A 7 1127 1825 1260 -200 1 -154 C -ATOM 119 CG LEU A 7 22.263 1.578 6.717 1.00 11.34 C -ANISOU 119 CG LEU A 7 1206 1924 1176 -172 -422 265 C -ATOM 120 CD1 LEU A 7 22.913 1.965 8.038 1.00 18.81 C -ANISOU 120 CD1 LEU A 7 2128 3280 1736 -257 -694 -32 C -ATOM 121 CD2 LEU A 7 20.853 1.118 7.009 1.00 11.10 C -ANISOU 121 CD2 LEU A 7 1252 1967 996 9 -43 28 C -ATOM 122 OXT LEU A 7 24.470 1.913 3.995 1.00 9.60 O -ANISOU 122 OXT LEU A 7 754 1369 1524 124 23 9 O -ATOM 123 H LEU A 7 20.779 1.153 3.901 1.00 4.08 H -ANISOU 123 H LEU A 7 510 483 557 2 -52 -61 H -ATOM 124 HA LEU A 7 22.322 3.342 3.880 1.00 6.70 H -ANISOU 124 HA LEU A 7 742 997 804 -19 -44 -126 H -ATOM 125 HB2 LEU A 7 23.219 3.171 5.933 1.00 9.43 H -ANISOU 125 HB2 LEU A 7 1101 1432 1049 -45 -90 -38 H -ATOM 126 HB3 LEU A 7 21.660 3.376 6.052 1.00 9.61 H -ANISOU 126 HB3 LEU A 7 1132 1459 1058 -75 -102 -28 H -ATOM 127 HG LEU A 7 22.755 0.830 6.347 1.00 11.80 H -ANISOU 127 HG LEU A 7 1368 1901 1215 -100 -230 62 H -ATOM 128 HD11 LEU A 7 23.845 2.140 7.890 1.00 14.43 H -ANISOU 128 HD11 LEU A 7 1771 2250 1459 -82 -335 28 H -ATOM 129 HD12 LEU A 7 22.815 1.242 8.663 1.00 14.59 H -ANISOU 129 HD12 LEU A 7 1700 2317 1524 -87 -332 -33 H -ATOM 130 HD13 LEU A 7 22.483 2.753 8.379 1.00 14.87 H -ANISOU 130 HD13 LEU A 7 1752 2396 1499 -176 -353 90 H -ATOM 131 HD21 LEU A 7 20.870 0.474 7.720 1.00 10.59 H -ANISOU 131 HD21 LEU A 7 1234 1645 1142 -25 -76 29 H -ATOM 132 HD22 LEU A 7 20.484 0.716 6.220 1.00 10.51 H -ANISOU 132 HD22 LEU A 7 1230 1636 1123 -26 -78 36 H -ATOM 133 HD23 LEU A 7 20.323 1.876 7.268 1.00 10.64 H -ANISOU 133 HD23 LEU A 7 1247 1658 1135 -39 -80 46 H -TER 134 LEU A 7 -HETATM 135 O HOH A 8 1.951 1.278 0.907 1.00 29.45 O -ANISOU 135 O HOH A 8 4097 4648 2444 -321 99 749 O -HETATM 136 O HOH A 9 21.018 0.402 1.001 1.00 28.03 O -ANISOU 136 O HOH A 9 3468 5153 2030 -297 567 -657 O -HETATM 137 O HOH A 10 2.557 3.706 1.400 1.00 27.04 O -ANISOU 137 O HOH A 10 3456 3400 3416 629 -82 -168 O -MASTER 250 0 0 0 0 0 0 6 136 1 0 1 -END diff --git a/legacy/density/3hyd_map.ccp4 b/legacy/density/3hyd_map.ccp4 deleted file mode 100644 index daeff73..0000000 Binary files a/legacy/density/3hyd_map.ccp4 and /dev/null differ diff --git a/legacy/density/3hyd_map.ccp4.gz b/legacy/density/3hyd_map.ccp4.gz deleted file mode 100644 index 373c66b..0000000 Binary files a/legacy/density/3hyd_map.ccp4.gz and /dev/null differ diff --git a/legacy/density/index.htm b/legacy/density/index.htm deleted file mode 100644 index 89c5d90..0000000 --- a/legacy/density/index.htm +++ /dev/null @@ -1,174 +0,0 @@ - - -"Cloud" Plot of Electron Density - - - - - - - -
3hyd Density -- Can you find and identify the amino acid residues?
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- - diff --git a/legacy/density/scroller.js b/legacy/density/scroller.js deleted file mode 100644 index 86d4073..0000000 --- a/legacy/density/scroller.js +++ /dev/null @@ -1,133 +0,0 @@ -//CHECKJS E:\js\gca\site\scroller.js 8/18/2008 6:51:31 PM -// scroller.js gives simple div-based scroll -// Bob Hanson 9:22 PM 7/21/2005 -// VERY simple div-based scroller. -// body needs onload=initScrollers() -// then, somewhere: document.write(newScroller()) -// with optional parameters: newScroller(name,caption,fCallback,width,x,y,isvertical,minvalue,maxvalue,initialvalue,factor) -// fCallback must be string form of function, using _n, _v, _p (name, value, position) -// For example, "newChart(Chart,'_n','_v','_p') -// to set a scroller value from code, use resetScroller() -Scrollers={} -isScrollerInitialized=false - -function checkScroll(name){ - var pos=0 - var value=0 - var d=0 - var S=Scrollers[name] - d=document.getElementById("scr_"+name) - pos=(S.isvertical?d.scrollTop:d.scrollLeft) - if(pos!=S.pos){ - S.pos=pos //0 to 20*width - S.value=value=scrollValue(name) - setScrollCaption(name) - if(S.isinitialized)setTimeout(strScrollValues(S,S.callback),10) - } -} - -function initScrollers(){ - setTimeout('resetScroller("",-1)',100) -} - -function newScroller(name,caption,fCallback,width,x,y,isvertical,minvalue,maxvalue,initialvalue,factor,fmouseup){ - if(!name)name="scroll-test" - if(!caption)caption="testing: pos=_p value=_v" - if(!fCallback)fCallback="testScroll" - if(!width)width=300 - if(isNaN(x))x=100 - if(isNaN(y))y=100 - if(!isvertical)isvertical=0 - if(!minvalue)minvalue=0 - if(!maxvalue)maxvalue=100 - if(isNaN(initialvalue))initialvalue=(maxvalue + minvalue)/2 - if(!factor)factor=4 - var s="" - var sout="" - var S=Scrollers[name]={} - S.name=name - S.caption=caption - S.width=width - S.x=x - S.y=y - S.isvertical=isvertical - S.maxvalue=maxvalue - S.minvalue=minvalue - S.callback=fCallback - S.value=initialvalue - S.factor=factor - S.initialvalue=initialvalue - var pos = (x < 0 ? "" : "position:absolute:left:" + (isvertical ? (x-20) + ";top:" + y : x+";top:"+(y-40))) - if(isvertical){ - sout="\n
" - +"\n
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"+caption+"
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"+caption+"
" - } - S.div=sout - return sout -} - -function resetScroller(which,value){ - for(var name in Scrollers){if(!which||name==which){ - Scrollers[name].isinitialized=false - setScrollValue(name,0) - setScrollValue(name,(value>=0?value:Scrollers[name].initialvalue),1) - Scrollers[name].isinitialized=true - }} -} - -function scrollValue(name){ - var S=Scrollers[name] - var value=S.pos/(S.width*S.factor)*(S.maxvalue - S.minvalue) + S.minvalue - if(S.magnitude>1)value=Math.floor(value) - if(S.magnitude==1)value=Math.floor(value*100)/100 - return value -} - -function setScrollCaption(name){ - var caption="" - var S=Scrollers[name] - if(S.caption.indexOf("_")>=0){ - caption=strScrollValues(S,S.caption) - //document.title=name+" "+caption - document.getElementById("scr_"+name+"_caption").innerHTML=caption - } -} - -function setScrollPosition(name,pos){ - var d=0 - var S=Scrollers[name] - d=document.getElementById("scr_"+name) - if(S.isvertical){ - d.scrollTop=pos - }else{ - d.scrollLeft=pos - } - S.pos=pos - S.value=scrollValue(name) - setScrollCaption(name) -} - -function setScrollValue(name,value,dotrigger){ - var S=Scrollers[name] - var pos=Math.floor((value - S.minvalue)/(S.maxvalue - S.minvalue)*S.width*S.factor) - S.pos=pos - S.value=scrollValue(name) - setScrollPosition(name,pos) - // if(dotrigger)checkScroll(name) -} - -function strScrollValues(S,what){ - return (what + "('_n',_v,_p)").replace(/\_n/,S.name).replace(/\_p/,S.pos).replace(/\_v/,S.value) -} - -function testScroll(name,value,position){ - document.title="this is function testScroll('"+name+"',"+value+","+position+")" -} - diff --git a/legacy/density/transp.gif b/legacy/density/transp.gif deleted file mode 100644 index 35d42e8..0000000 Binary files a/legacy/density/transp.gif and /dev/null differ diff --git a/legacy/dssr.htm b/legacy/dssr.htm deleted file mode 100644 index 1916458..0000000 --- a/legacy/dssr.htm +++ /dev/null @@ -1,381 +0,0 @@ - - - -Jmol/DSSR Demonatration Page - - - - - - -
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- - - - - - - - PROTOPORPHYRIN IX CONTAINING FE - - - - - - - -
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    Name - - PROTOPORPHYRIN IX CONTAINING FE - -
    Identifiers - - - - 3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
    - - - - 3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
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    - - - - Synonyms - - - - - - - - HEME - - - -
    - - Formula - - - - - - C34 H32 Fe N4 O4 - - - -
    - - Molecular Weight - - - - 616.49 g/mol - -
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    - - InChI key - - - - - - FEDYMSUPMFCVOD-UJJXFSCMSA-N - - - -
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    - - Formal Charge - - - - 0 - -
    - - Atom Count - - - - 75 - -
    - - Chiral Atom Count - - - - 1 - -
    - - Chiral Atoms - - - - FE - -
    - - Bond Count - - - - 82 - -
    - - Aromatic Bond Count - - - - 28 - -
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- - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/legacy/flot/NEWS.txt b/legacy/flot/NEWS.txt deleted file mode 100644 index 49bf82b..0000000 --- a/legacy/flot/NEWS.txt +++ /dev/null @@ -1,165 +0,0 @@ -Flot 0.5 --------- - -Backwards API change summary: Timestamps are now in UTC. Also -"selected" event -> becomes "plotselected" with new data, the -parameters for setSelection are now different (but backwards -compatibility hooks are in place), coloredAreas becomes markings with -a new interface (but backwards compatibility hooks are in place). - - -Interactivity: added a new "plothover" event and this and the -"plotclick" event now returns the closest data item (based on patch by -/david, patch by Mark Byers for bar support). See the revamped -"interacting with the data" example for some hints on what you can do. - -Highlighting: you can now highlight points and datapoints are -autohighlighted when you hover over them (if hovering is turned on). - -Support for dual axis has been added (based on patch by someone who's -annoyed and /david). For each data series you can specify which axes -it belongs to, and there are two more axes, x2axis and y2axis, to -customize. This affects the "selected" event which has been renamed to -"plotselected" and spews out { xaxis: { from: -10, to: 20 } ... }, -setSelection in which the parameters are on a new form (backwards -compatible hooks are in place so old code shouldn't break) and -markings (formerly coloredAreas). - -Timestamps in time mode are now displayed according to -UTC instead of the time zone of the visitor. This affects the way the -timestamps should be input; you'll probably have to offset the -timestamps according to your local time zone. It also affects any -custom date handling code (which basically now should use the -equivalent UTC date mehods, e.g. .setUTCMonth() instead of -.setMonth(). - -Added support for specifying the size of tick labels (axis.labelWidth, -axis.labelHeight). Useful for specifying a max label size to keep -multiple plots aligned. - -Markings, previously coloredAreas, are now specified as ranges on the -axes, like { xaxis: { from: 0, to: 10 }}. Furthermore with markings -you can now draw horizontal/vertical lines by setting from and to to -the same coordinate (idea from line support patch by by Ryan Funduk). - -The "fill" option can now be a number that specifies the opacity of -the fill. - -You can now specify a coordinate as null (like [2, null]) and Flot -will take the other coordinate into account when scaling the axes -(based on patch by joebno). - -New option for bars "align". Set it to "center" to center the bars on -the value they represent. - -setSelection now takes a second parameter which you can use to prevent -the method from firing the "plotselected" handler. - -Using the "container" option in legend now overwrites the container -element instead of just appending to it (fixes infinite legend bug, -reported by several people, fix by Brad Dewey). - -Fixed a bug in calculating spacing around the plot (reported by -timothytoe). Fixed a bug in finding max values for all-negative data -sets. Prevent the possibility of eternal looping in tick calculations. -Fixed a bug when borderWidth is set to 0 (reported by -Rob/sanchothefat). Fixed a bug with drawing bars extending below 0 -(reported by James Hewitt, patch by Ryan Funduk). Fixed a -bug with line widths of bars (reported by MikeM). Fixed a bug with -'nw' and 'sw' legend positions. Improved the handling of axis -auto-scaling with bars. Fixed a bug with multi-line x-axis tick -labels (reported by Luca Ciano). IE-fix help by Savage Zhang. - - -Flot 0.4 --------- - -API changes: deprecated axis.noTicks in favor of just specifying the -number as axis.ticks. So "xaxis: { noTicks: 10 }" becomes -"xaxis: { ticks: 10 }" - -Time series support. Specify axis.mode: "time", put in Javascript -timestamps as data, and Flot will automatically spit out sensible -ticks. Take a look at the two new examples. The format can be -customized with axis.timeformat and axis.monthNames, or if that fails -with axis.tickFormatter. - -Support for colored background areas via grid.coloredAreas. Specify an -array of { x1, y1, x2, y2 } objects or a function that returns these -given { xmin, xmax, ymin, ymax }. - -More members on the plot object (report by Chris Davies and others). -"getData" for inspecting the assigned settings on data series (e.g. -color) and "setData", "setupGrid" and "draw" for updating the contents -without a total replot. - -The default number of ticks to aim for is now dependent on the size of -the plot in pixels. Support for customizing tick interval sizes -directly with axis.minTickSize and axis.tickSize. - -Cleaned up the automatic axis scaling algorithm and fixed how it -interacts with ticks. Also fixed a couple of tick-related corner case -bugs (one reported by mainstreetmark, another reported by timothytoe). - -The option axis.tickFormatter now takes a function with two -parameters, the second parameter is an optional object with -information about the axis. It has min, max, tickDecimals, tickSize. - -Added support for segmented lines (based on patch from Michael -MacDonald) and for ignoring null and bad values (suggestion from Nick -Konidaris and joshwaihi). - -Added support for changing the border width (joebno and safoo). -Label colors can be changed via CSS by selecting the tickLabel class. - -Fixed a bug in handling single-item bar series (reported by Emil -Filipov). Fixed erratic behaviour when interacting with the plot -with IE 7 (reported by Lau Bech Lauritzen). Prevent IE/Safari text -selection when selecting stuff on the canvas. - - - -Flot 0.3 --------- - -This is mostly a quick-fix release because jquery.js wasn't included -in the previous zip/tarball. - -Support clicking on the plot. Turn it on with grid: { clickable: true }, -then you get a "plotclick" event on the graph placeholder with the -position in units of the plot. - -Fixed a bug in dealing with data where min = max, thanks to Michael -Messinides. - -Include jquery.js in the zip/tarball. - - -Flot 0.2 --------- - -Added support for putting a background behind the default legend. The -default is the partly transparent background color. Added -backgroundColor and backgroundOpacity to the legend options to control -this. - -The ticks options can now be a callback function that takes one -parameter, an object with the attributes min and max. The function -should return a ticks array. - -Added labelFormatter option in legend, useful for turning the legend -labels into links. - -Fixed a couple of bugs. - -The API should now be fully documented. - -Patch from Guy Fraser to make parts of the code smaller. - -API changes: Moved labelMargin option to grid from x/yaxis. - - -Flot 0.1 --------- - -First public release. diff --git a/legacy/flot/README.txt b/legacy/flot/README.txt deleted file mode 100644 index 83d9a81..0000000 --- a/legacy/flot/README.txt +++ /dev/null @@ -1,80 +0,0 @@ -About ------ - -Flot is a Javascript plotting library for jQuery. Read more at the -website: - - http://code.google.com/p/flot/ - -Take a look at the examples linked from above, they should give a good -impression of what Flot can do and the source code of the examples is -probably the fastest way to learn how to use Flot. - - -Installation ------------- - -Just include the Javascript file after you've included jQuery. - -Note that you need to get a version of Excanvas (I currently suggest -you take the one bundled with Flot as it contains a bugfix for drawing -filled shapes) which is canvas emulation on Internet Explorer. You can -include the excanvas script like this: - - - -If it's not working on your development IE 6.0, check that it has -support for VML which excanvas is relying on. It appears that some -stripped down versions used for test environments on virtual machines -lack the VML support. - -Also note that you need at least jQuery 1.2.1. - - -Basic usage ------------ - -Create a placeholder div to put the graph in: - -
- -You need to set the width and height of this div, otherwise the plot -library doesn't know how to scale the graph. You can do it inline like -this: - -
- -You can also do it with an external stylesheet. Make sure that the -placeholder isn't within something with a display:none CSS property - -in that case, Flot has trouble measuring label dimensions which -results in garbled looks and might have trouble measuring the -placeholder dimensions which is fatal (it'll throw an exception). - -Then when the div is ready in the DOM, which is usually on document -ready, run the plot function: - - $.plot($("#placeholder"), data, options); - -Here, data is an array of data series and options is an object with -settings if you want to customize the plot. Take a look at the -examples for some ideas of what to put in or look at the reference -in the file "API.txt". Here's a quick example that'll draw a line from -(0, 0) to (1, 1): - - $.plot($("#placeholder"), [ [[0, 0], [1, 1]] ], { yaxis: { max: 1 } }); - -The plot function immediately draws the chart and then returns a Plot -object with a couple of methods. - - -What's with the name? ---------------------- - -First: it's pronounced with a short o, like "plot". Not like "flawed". - -So "Flot" is like "Plot". - -And if you look up "flot" in a Danish-to-English dictionary, some up -the words that come up are "good-looking", "attractive", "stylish", -"smart", "impressive", "extravagant". One of the main goals with Flot -is pretty looks. Flot is supposed to be "flot". diff --git a/legacy/flot/TODO b/legacy/flot/TODO deleted file mode 100644 index 3f7be1c..0000000 --- a/legacy/flot/TODO +++ /dev/null @@ -1,36 +0,0 @@ -These are mostly ideas, that they're written down here is no guarantee -that they'll ever be done. If you want something done, feel free to -say why or come up with a patch. :-) - -pending - - split out autoscaleMargin into a snapToTicks - -grid configuration - - how ticks look like - - consider setting default grid colors from each other? - -selection - - user should be able to cancel selection with escape - -interactive zooming - - convenience zoom(x1, y1, x2, y2)? and zoomOut() (via zoom stack)? - - auto-zoom mode? - - auto-margins - -legend - - interactive auto-highlight of graph? - - ability to specify noRows instead of just noColumns - -labels - - labels on bars, data points - - interactive "label this point" command/tooltip support - -error margin indicators - - for scientific/statistical purposes - -hi-low bars - -non-xy based graph types - - figure out how to integrate them with the rest of the plugin - - pie charts - - bar charts, keys instead of x values diff --git a/legacy/flot/jmol-flot.png b/legacy/flot/jmol-flot.png deleted file mode 100644 index 7ef1826..0000000 Binary files a/legacy/flot/jmol-flot.png and /dev/null differ diff --git a/legacy/flot/jquery.flot2.js b/legacy/flot/jquery.flot2.js deleted file mode 100644 index e7571aa..0000000 --- a/legacy/flot/jquery.flot2.js +++ /dev/null @@ -1,2277 +0,0 @@ -/* Javascript plotting library for jQuery, v. 0.5. - * - * Released under the MIT license by IOLA, December 2007. - * - * - */ - - /* jQuery Flot methods added by Bob Hanson for dynamic data modification: - - thePlot.getOptions() - thePlot.getTarget() - thePlot.setOptions() - thePlot.setTarget() - thePlot.setData() - thePlot.setAxes() - theplot = $.replot(theplot) - - bars: is3D - - - modified for Jmol by Bob Hanson ("bh", below) - - */ - - -(function($) { - $.browser || ($.browser={}); - function Plot(target_, data_, options_) { - // data is on the form: - // [ series1, series2 ... ] - // where series is either just the data as [ [x1, y1], [x2, y2], ... ] - // or { data: [ [x1, y1], [x2, y2], ... ], label: "some label" } - - var series = [], - options = { - // the color theme used for graphs - colors: ["#edc240", "#afd8f8", "#cb4b4b", "#4da74d", "#9440ed"], - legend: { - show: true, - noColumns: 1, // number of colums in legend table - labelFormatter: null, // fn: string -> string - labelBoxBorderColor: "#ccc", // border color for the little label boxes - container: null, // container (as jQuery object) to put legend in, null means default on top of graph - position: "ne", // position of default legend container within plot - margin: 5, // distance from grid edge to default legend container within plot - backgroundColor: null, // null means auto-detect - backgroundOpacity: 0.85 // set to 0 to avoid background - }, - xaxis: { - mode: null, // null or "time" - min: null, // min. value to show, null means set automatically - max: null, // max. value to show, null means set automatically - autoscaleMargin: null, // margin in % to add if auto-setting min/max - ticks: null, // either [1, 3] or [[1, "a"], 3] or (fn: axis info -> ticks) or app. number of ticks for auto-ticks - - majorTicks: null, // [-1, 0, 1, ...] //[[[BH]]] - - tickFormatter: null, // fn: number -> string - labelWidth: null, // size of tick labels in pixels - labelHeight: null, - - // mode specific options - tickDecimals: null, // no. of decimals, null means auto - tickSize: null, // number or [number, "unit"] - minTickSize: null, // number or [number, "unit"] - monthNames: null, // list of names of months - timeformat: null // format string to use - }, - yaxis: { - autoscaleMargin: 0.02 - }, - x2axis: { - autoscaleMargin: null - }, - y2axis: { - autoscaleMargin: 0.02 - }, - points: { - show: false, - colors: null, //[[[BH]]] - radius: 3, - lineWidth: 2, // in pixels - fill: true, - fillColor: "#ffffff" - }, - lines: { - show: false, - lineWidth: 2, // in pixels - fill: false, - fillColor: null - }, - bars: { - show: false, - lineWidth: 2, // in pixels - barWidth: 1, // in units of the x axis - fill: true, - fillColor: null, - colors: null, //[[[BH]]] - align: "left", // or "center" - is3D: false - }, - grid: { - color: "#545454", // primary color used for outline and labels - backgroundColor: null, // null for transparent, else color - tickColor: "#dddddd", // color used for the ticks - labelMargin: 5, // in pixels - borderWidth: 2, - markings: null, // array of ranges or fn: axes -> array of ranges - markingsColor: "#f4f4f4", - markingsLineWidth: 2, - // interactive stuff - clickable: false, - hoverable: false, - hoverDelay: 100, //[[[BH]]]] - hoverDelayDefault: 100, //[[[BH]]]] - autoHighlight: true, // highlight in case mouse is near - mouseActiveRadius: 10 // how far the mouse can be away to activate an item - }, - selection: { - mode: null, // one of null, "x", "y" or "xy" - hoverMode: "xy", // or "x" or "y" //[[[BH]]]] - color: "#e8cfac" - }, - shadowSize: 4 - }, - canvas = null, // the canvas for the plot itself - overlay = null, // canvas for interactive stuff on top of plot - eventHolder = null, // jQuery object that events should be bound to - ctx = null, octx = null, - target = target_, - axes = { xaxis: {}, yaxis: {}, x2axis: {}, y2axis: {} }, - plotOffset = { left: 0, right: 0, top: 0, bottom: 0}, - canvasWidth = 0, canvasHeight = 0, - plotWidth = 0, plotHeight = 0, - // dedicated to storing data for buggy standard compliance cases - workarounds = {}; - - this.setData = setData; - this.setupGrid = setupGrid; - this.draw = draw; - this.clearSelection = clearSelection; - this.setSelection = setSelection; - this.getCanvas = function() { return canvas; }; - this.getPlotOffset = function() { return plotOffset; }; - - this.getData = function() { return series; }; - this.getAxes = function() { return axes; }; - this.getOptions = function() { return options; }; //[[[BH]]] - this.getTarget = function() { return target; }; //[[[BH]]] - this.setData = function(data) { series = data; }; //[[[BH]]] - this.setAxes = function(data) { axes = data; }; //[[[BH]]] - this.setOptions = function(data) { options = data; }; //[[[BH]]] - this.setTarget = function(data) { target = data; }; //[[[BH]]] - - - this.highlight = highlight; - this.unhighlight = unhighlight; - - // initialize - parseOptions(options_); - -// alert(options_.xaxis.majorTicks) -// alert(xaxis.majorTicks) - setData(data_); - constructCanvas(); - setupGrid(); - draw(); - - - function setData(d) { - series = parseData(d); - - fillInSeriesOptions(); - processData(); - } - - function parseData(d) { - var res = []; - for (var i = 0; i < d.length; ++i) { - var s; - if (d[i].data) { - s = {}; - for (var v in d[i]) - s[v] = d[i][v]; - } - else { - s = { data: d[i] }; - } - res.push(s); - } - - return res; - } - - function parseOptions(o) { - $.extend(true, options, o); - - // backwards compatibility, to be removed in future - if (options.xaxis.noTicks && options.xaxis.ticks == null) - options.xaxis.ticks = options.xaxis.noTicks; - if (options.yaxis.noTicks && options.yaxis.ticks == null) - options.yaxis.ticks = options.yaxis.noTicks; - if (options.grid.coloredAreas) - options.grid.markings = options.grid.coloredAreas; - if (options.grid.coloredAreasColor) - options.grid.markingsColor = options.grid.coloredAreasColor; - } - - function fillInSeriesOptions() { - var i; - - // collect what we already got of colors - var neededColors = series.length, - usedColors = [], - assignedColors = []; - for (i = 0; i < series.length; ++i) { - var sc = series[i].color; - if (sc != null) { - --neededColors; - if (typeof sc == "number") - assignedColors.push(sc); - else - usedColors.push(parseColor(series[i].color)); - } - } - - // we might need to generate more colors if higher indices - // are assigned - for (i = 0; i < assignedColors.length; ++i) { - neededColors = Math.max(neededColors, assignedColors[i] + 1); - } - - // produce colors as needed - var colors = [], variation = 0; - i = 0; - while (colors.length < neededColors) { - var c; - if (options.colors.length == i) // check degenerate case - c = new Color(100, 100, 100); - else - c = parseColor(options.colors[i]); - - // vary color if needed - var sign = variation % 2 == 1 ? -1 : 1; - var factor = 1 + sign * Math.ceil(variation / 2) * 0.2; - c.scale(factor, factor, factor); - - // FIXME: if we're getting to close to something else, - // we should probably skip this one - colors.push(c); - - ++i; - if (i >= options.colors.length) { - i = 0; - ++variation; - } - } - - // fill in the options - var colori = 0, s; - for (i = 0; i < series.length; ++i) { - s = series[i]; - - // assign colors - if (s.color == null) { - s.color = colors[colori].toString(); - ++colori; - } - else if (typeof s.color == "number") - s.color = colors[s.color].toString(); - - // copy the rest - s.lines = $.extend(true, {}, options.lines, s.lines); - s.points = $.extend(true, {}, options.points, s.points); - s.bars = $.extend(true, {}, options.bars, s.bars); - if (s.shadowSize == null) - s.shadowSize = options.shadowSize; - if (s.xaxis && s.xaxis == 2) - s.xaxis = axes.x2axis; - else - s.xaxis = axes.xaxis; - if (s.yaxis && s.yaxis == 2) - s.yaxis = axes.y2axis; - else - s.yaxis = axes.yaxis; - } - } - - function processData() { - var topSentry = Number.POSITIVE_INFINITY, - bottomSentry = Number.NEGATIVE_INFINITY, - axis; - - for (axis in axes) { - axes[axis].datamin = topSentry; - axes[axis].datamax = bottomSentry; - axes[axis].used = false; - } - - for (var i = 0; i < series.length; ++i) { - var s = series[i] - var data = s.data, - axisx = s.xaxis, - axisy = s.yaxis, - mindelta = 0, maxdelta = 0; - - // make sure we got room for the bar - if (s.bars.show) { - mindelta = s.bars.align == "left" ? 0 : -s.bars.barWidth/2; - maxdelta = mindelta + s.bars.barWidth; - } - - axisx.used = axisy.used = true; - for (var j = 0; j < data.length; ++j) { - if (data[j] == null) - continue; - var x = data[j][0], y = data[j][1]; - if (s.bars.is3D) y = y[0] - // convert to number - if (x != null && !isNaN(x = +x)) { - if (x + mindelta < axisx.datamin) - axisx.datamin = x + mindelta; - if (x + maxdelta > axisx.datamax) - axisx.datamax = x + maxdelta; - } - - if (y != null && !isNaN(y = +y)) { - if (y < axisy.datamin) - axisy.datamin = y; - if (y > axisy.datamax) - axisy.datamax = y; - } - - if (x == null || y == null || isNaN(x) || isNaN(y)) - data[j] = null; // mark this point as invalid - } - } - - for (axis in axes) { - if (axes[axis].datamin == topSentry) - axes[axis].datamin = 0; - if (axes[axis].datamax == bottomSentry) - axes[axis].datamax = 1; - } - } - - function constructCanvas() { - canvasWidth = target.width(); - canvasHeight = target.height(); - target.html(""); // clear target - target.css("position", "relative"); // for positioning labels and overlay - - if (canvasWidth <= 0 || canvasHeight <= 0) - throw "Invalid dimensions for plot, width = " + canvasWidth + ", height = " + canvasHeight; - - // the canvas - canvas = $('').appendTo(target).get(0); - if ($.browser.msie) // excanvas hack - canvas = window.G_vmlCanvasManager.initElement(canvas); - ctx = canvas.getContext("2d"); - - // overlay canvas for interactive features - overlay = $('').appendTo(target).get(0); - if ($.browser.msie) // excanvas hack - overlay = window.G_vmlCanvasManager.initElement(overlay); - octx = overlay.getContext("2d"); - - // we include the canvas in the event holder too, because IE 7 - // sometimes has trouble with the stacking order - eventHolder = $([overlay, canvas]); - - // bind events - if (options.selection.mode != null || options.grid.hoverable) { - // FIXME: temp. work-around until jQuery bug 1871 is fixed - eventHolder.each(function () { - this.onmousemove = onMouseMove; - }); - - if (options.selection.mode != null) - eventHolder.mousedown(onMouseDown); - } - - if (options.grid.clickable) - eventHolder.click(onClick); - } - - function setupGrid() { - function setupAxis(axis, options) { - setRange(axis, options); - prepareTickGeneration(axis, options); - setTicks(axis, options); - // add transformation helpers - if (axis == axes.xaxis || axis == axes.x2axis) { - // data point to canvas coordinate - axis.p2c = function (p) { return (p - axis.min) * axis.scale; }; - // canvas coordinate to data point - axis.c2p = function (c) { return axis.min + c / axis.scale; }; - } - else { - axis.p2c = function (p) { return (axis.max - p) * axis.scale; }; - axis.c2p = function (p) { return axis.max - p / axis.scale; }; - } - } - - for (var axis in axes) - setupAxis(axes[axis], options[axis]); - - setSpacing(); - insertLabels(); - insertLegend(); - } - - function setRange(axis, axisOptions) { - var min = axisOptions.min != null ? axisOptions.min : axis.datamin; - var max = axisOptions.max != null ? axisOptions.max : axis.datamax; - - if (max - min == 0.0) { - // degenerate case - var widen; - if (max == 0.0) - widen = 1.0; - else - widen = 0.01; - - min -= widen; - max += widen; - } - else { - // consider autoscaling - var margin = axisOptions.autoscaleMargin; - if (margin != null) { - if (axisOptions.min == null) { - min -= (max - min) * margin; - // make sure we don't go below zero if all values - // are positive - if (min < 0 && axis.datamin >= 0) - min = 0; - } - if (axisOptions.max == null) { - max += (max - min) * margin; - if (max > 0 && axis.datamax <= 0) - max = 0; - } - } - } - axis.min = min; - axis.max = max; - } - - function prepareTickGeneration(axis, axisOptions) { - // estimate number of ticks - var noTicks; - if (typeof axisOptions.ticks == "number" && axisOptions.ticks > 0) - noTicks = axisOptions.ticks; - else if (axis == axes.xaxis || axis == axes.x2axis) - noTicks = canvasWidth / 100; - else - noTicks = canvasHeight / 60; - - var delta = (axis.max - axis.min) / noTicks; - var size, generator, unit, formatter, i, magn, norm; - - if (axisOptions.mode == "time") { - // pretty handling of time - - function formatDate(d, fmt, monthNames) { - var leftPad = function(n) { - n = "" + n; - return n.length == 1 ? "0" + n : n; - }; - - var r = []; - var escape = false; - if (monthNames == null) - monthNames = ["Jan", "Feb", "Mar", "Apr", "May", "Jun", "Jul", "Aug", "Sep", "Oct", "Nov", "Dec"]; - for (var i = 0; i < fmt.length; ++i) { - var c = fmt.charAt(i); - - if (escape) { - switch (c) { - case 'h': c = "" + d.getUTCHours(); break; - case 'H': c = leftPad(d.getUTCHours()); break; - case 'M': c = leftPad(d.getUTCMinutes()); break; - case 'S': c = leftPad(d.getUTCSeconds()); break; - case 'd': c = "" + d.getUTCDate(); break; - case 'm': c = "" + (d.getUTCMonth() + 1); break; - case 'y': c = "" + d.getUTCFullYear(); break; - case 'b': c = "" + monthNames[d.getUTCMonth()]; break; - } - r.push(c); - escape = false; - } - else { - if (c == "%") - escape = true; - else - r.push(c); - } - } - return r.join(""); - } - - - // map of app. size of time units in milliseconds - var timeUnitSize = { - "second": 1000, - "minute": 60 * 1000, - "hour": 60 * 60 * 1000, - "day": 24 * 60 * 60 * 1000, - "month": 30 * 24 * 60 * 60 * 1000, - "year": 365.2425 * 24 * 60 * 60 * 1000 - }; - - - // the allowed tick sizes, after 1 year we use - // an integer algorithm - var spec = [ - [1, "second"], [2, "second"], [5, "second"], [10, "second"], - [30, "second"], - [1, "minute"], [2, "minute"], [5, "minute"], [10, "minute"], - [30, "minute"], - [1, "hour"], [2, "hour"], [4, "hour"], - [8, "hour"], [12, "hour"], - [1, "day"], [2, "day"], [3, "day"], - [0.25, "month"], [0.5, "month"], [1, "month"], - [2, "month"], [3, "month"], [6, "month"], - [1, "year"] - ]; - - var minSize = 0; - if (axisOptions.minTickSize != null) { - if (typeof axisOptions.tickSize == "number") - minSize = axisOptions.tickSize; - else - minSize = axisOptions.minTickSize[0] * timeUnitSize[axisOptions.minTickSize[1]]; - } - - for (i = 0; i < spec.length - 1; ++i) - if (delta < (spec[i][0] * timeUnitSize[spec[i][1]] - + spec[i + 1][0] * timeUnitSize[spec[i + 1][1]]) / 2 - && spec[i][0] * timeUnitSize[spec[i][1]] >= minSize) - break; - size = spec[i][0]; - unit = spec[i][1]; - - // special-case the possibility of several years - if (unit == "year") { - magn = Math.pow(10, Math.floor(Math.log(delta / timeUnitSize.year) / Math.LN10)); - norm = (delta / timeUnitSize.year) / magn; - if (norm < 1.5) - size = 1; - else if (norm < 3) - size = 2; - else if (norm < 7.5) - size = 5; - else - size = 10; - - size *= magn; - } - - if (axisOptions.tickSize) { - size = axisOptions.tickSize[0]; - unit = axisOptions.tickSize[1]; - } - - generator = function(axis) { - var ticks = [], - tickSize = axis.tickSize[0], unit = axis.tickSize[1], - d = new Date(axis.min); - - var step = tickSize * timeUnitSize[unit]; - - if (unit == "second") - d.setUTCSeconds(floorInBase(d.getUTCSeconds(), tickSize)); - if (unit == "minute") - d.setUTCMinutes(floorInBase(d.getUTCMinutes(), tickSize)); - if (unit == "hour") - d.setUTCHours(floorInBase(d.getUTCHours(), tickSize)); - if (unit == "month") - d.setUTCMonth(floorInBase(d.getUTCMonth(), tickSize)); - if (unit == "year") - d.setUTCFullYear(floorInBase(d.getUTCFullYear(), tickSize)); - - // reset smaller components - d.setUTCMilliseconds(0); - if (step >= timeUnitSize.minute) - d.setUTCSeconds(0); - if (step >= timeUnitSize.hour) - d.setUTCMinutes(0); - if (step >= timeUnitSize.day) - d.setUTCHours(0); - if (step >= timeUnitSize.day * 4) - d.setUTCDate(1); - if (step >= timeUnitSize.year) - d.setUTCMonth(0); - - - var carry = 0, v = Number.NaN, prev; - do { - prev = v; - v = d.getTime(); - ticks.push({ v: v, label: axis.tickFormatter(v, axis) }); - if (unit == "month") { - if (tickSize < 1) { - // a bit complicated - we'll divide the month - // up but we need to take care of fractions - // so we don't end up in the middle of a day - d.setUTCDate(1); - var start = d.getTime(); - d.setUTCMonth(d.getUTCMonth() + 1); - var end = d.getTime(); - d.setTime(v + carry * timeUnitSize.hour + (end - start) * tickSize); - carry = d.getUTCHours(); - d.setUTCHours(0); - } - else - d.setUTCMonth(d.getUTCMonth() + tickSize); - } - else if (unit == "year") { - d.setUTCFullYear(d.getUTCFullYear() + tickSize); - } - else - d.setTime(v + step); - } while (v < axis.max && v != prev); - - return ticks; - }; - - formatter = function (v, axis) { - var d = new Date(v); - - // first check global format - if (axisOptions.timeformat != null) - return formatDate(d, axisOptions.timeformat, axisOptions.monthNames); - - var t = axis.tickSize[0] * timeUnitSize[axis.tickSize[1]]; - var span = axis.max - axis.min; - - if (t < timeUnitSize.minute) - fmt = "%h:%M:%S"; - else if (t < timeUnitSize.day) { - if (span < 2 * timeUnitSize.day) - fmt = "%h:%M"; - else - fmt = "%b %d %h:%M"; - } - else if (t < timeUnitSize.month) - fmt = "%b %d"; - else if (t < timeUnitSize.year) { - if (span < timeUnitSize.year) - fmt = "%b"; - else - fmt = "%b %y"; - } - else - fmt = "%y"; - - return formatDate(d, fmt, axisOptions.monthNames); - }; - } - else { - // pretty rounding of base-10 numbers - var maxDec = axisOptions.tickDecimals; - var dec = -Math.floor(Math.log(delta) / Math.LN10); - if (maxDec != null && dec > maxDec) - dec = maxDec; - - magn = Math.pow(10, -dec); - norm = delta / magn; // norm is between 1.0 and 10.0 - - if (norm < 1.5) - size = 1; - else if (norm < 3) { - size = 2; - // special case for 2.5, requires an extra decimal - if (norm > 2.25 && (maxDec == null || dec + 1 <= maxDec)) { - size = 2.5; - ++dec; - } - } - else if (norm < 7.5) - size = 5; - else - size = 10; - - size *= magn; - - if (axisOptions.minTickSize != null && size < axisOptions.minTickSize) - size = axisOptions.minTickSize; - - if (axisOptions.tickSize != null) - size = axisOptions.tickSize; - - axis.tickDecimals = Math.max(0, (maxDec != null) ? maxDec : dec); - - generator = function (axis) { - var ticks = []; - - // spew out all possible ticks - var start = floorInBase(axis.min, axis.tickSize), - i = 0, v = Number.NaN, prev; - do { - prev = v; - v = start + i * axis.tickSize; - ticks.push({ v: v, label: axis.tickFormatter(v, axis) }); - ++i; - } while (v < axis.max && v != prev); - return ticks; - }; - - formatter = function (v, axis) { - return v.toFixed(axis.tickDecimals); - }; - } - - axis.tickSize = unit ? [size, unit] : size; - axis.tickGenerator = generator; - if ($.isFunction(axisOptions.tickFormatter)) - axis.tickFormatter = function (v, axis) { return "" + axisOptions.tickFormatter(v, axis); }; - else - axis.tickFormatter = formatter; - if (axisOptions.labelWidth != null) - axis.labelWidth = axisOptions.labelWidth; - if (axisOptions.labelHeight != null) - axis.labelHeight = axisOptions.labelHeight; - } - - function setTicks(axis, axisOptions) { - axis.ticks = []; - - if (!axis.used) - return; - - axis.majorTicks = axisOptions.majorTicks || null //[[[BH]]] - - if (axisOptions.ticks == null) - axis.ticks = axis.tickGenerator(axis); - else if (typeof axisOptions.ticks == "number") { - if (axisOptions.ticks > 0) - axis.ticks = axis.tickGenerator(axis); - } - else if (axisOptions.ticks) { - var ticks = axisOptions.ticks; - - if ($.isFunction(ticks)) - // generate the ticks - ticks = ticks({ min: axis.min, max: axis.max }); - - // clean up the user-supplied ticks, copy them over - var i, v; - for (i = 0; i < ticks.length; ++i) { - var label = null; - var t = ticks[i]; - if (typeof t == "object") { - v = t[0]; - if (t.length > 1) - label = t[1]; - } - else - v = t; - if (label == null) - label = axis.tickFormatter(v, axis); - axis.ticks[i] = { v: v, label: label }; - } - } - - if (axisOptions.autoscaleMargin != null && axis.ticks.length > 0) { - // snap to ticks - if (axisOptions.min == null) - axis.min = Math.min(axis.min, axis.ticks[0].v); - if (axisOptions.max == null && axis.ticks.length > 1) - axis.max = Math.min(axis.max, axis.ticks[axis.ticks.length - 1].v); - } - } - - function setSpacing() { - function measureXLabels(axis) { - // to avoid measuring the widths of the labels, we - // construct fixed-size boxes and put the labels inside - // them, we don't need the exact figures and the - // fixed-size box content is easy to center - if (axis.labelWidth == null) - axis.labelWidth = canvasWidth / 6; - - // measure x label heights - if (axis.labelHeight == null) { - labels = []; - for (i = 0; i < axis.ticks.length; ++i) { - l = axis.ticks[i].label; - if (l) - labels.push('
' + l + '
'); - } - - axis.labelHeight = 0; - if (labels.length > 0) { - var dummyDiv = $('
' - + labels.join("") + '
').appendTo(target); - axis.labelHeight = dummyDiv.height(); - dummyDiv.remove(); - } - } - } - - function measureYLabels(axis) { - if (axis.labelWidth == null || axis.labelHeight == null) { - var i, labels = [], l; - // calculate y label dimensions - for (i = 0; i < axis.ticks.length; ++i) { - l = axis.ticks[i].label; - if (l) - labels.push('
' + l + '
'); - } - - if (labels.length > 0) { - var dummyDiv = $('
' - + labels.join("") + '
').appendTo(target); - if (axis.labelWidth == null) - axis.labelWidth = dummyDiv.width(); - if (axis.labelHeight == null) - axis.labelHeight = dummyDiv.find("div").height(); - dummyDiv.remove(); - } - - if (axis.labelWidth == null) - axis.labelWidth = 0; - if (axis.labelHeight == null) - axis.labelHeight = 0; - } - } - - measureXLabels(axes.xaxis); - measureYLabels(axes.yaxis); - measureXLabels(axes.x2axis); - measureYLabels(axes.y2axis); - - // get the most space needed around the grid for things - // that may stick out - var maxOutset = options.grid.borderWidth / 2; - for (i = 0; i < series.length; ++i) - maxOutset = Math.max(maxOutset, 2 * (series[i].points.radius + series[i].points.lineWidth/2)); - - plotOffset.left = plotOffset.right = plotOffset.top = plotOffset.bottom = maxOutset; - - if (axes.xaxis.labelHeight > 0) - plotOffset.bottom = Math.max(maxOutset, axes.xaxis.labelHeight + options.grid.labelMargin); - if (axes.yaxis.labelWidth > 0) - plotOffset.left = Math.max(maxOutset, axes.yaxis.labelWidth + options.grid.labelMargin); - - if (axes.x2axis.labelHeight > 0) - plotOffset.top = Math.max(maxOutset, axes.x2axis.labelHeight + options.grid.labelMargin); - - if (axes.y2axis.labelWidth > 0) - plotOffset.right = Math.max(maxOutset, axes.y2axis.labelWidth + options.grid.labelMargin); - - plotWidth = canvasWidth - plotOffset.left - plotOffset.right; - plotHeight = canvasHeight - plotOffset.bottom - plotOffset.top; - - // precompute how much the axis is scaling a point in canvas space - axes.xaxis.scale = plotWidth / (axes.xaxis.max - axes.xaxis.min); - axes.yaxis.scale = plotHeight / (axes.yaxis.max - axes.yaxis.min); - axes.x2axis.scale = plotWidth / (axes.x2axis.max - axes.x2axis.min); - axes.y2axis.scale = plotHeight / (axes.y2axis.max - axes.y2axis.min); - } - - function draw() { - drawGrid(); - for (var i = 0; i < series.length; i++) { - drawSeries(series[i]); - } - } - - function extractRange(ranges, coord) { - var firstAxis = coord + "axis", - secondaryAxis = coord + "2axis", - axis, from, to, reverse; - - if (ranges[firstAxis]) { - axis = axes[firstAxis]; - from = ranges[firstAxis].from; - to = ranges[firstAxis].to; - } - else if (ranges[secondaryAxis]) { - axis = axes[secondaryAxis]; - from = ranges[secondaryAxis].from; - to = ranges[secondaryAxis].to; - } - else { - // backwards-compat stuff - to be removed in future - axis = axes[firstAxis]; - from = ranges[coord + "1"]; - to = ranges[coord + "2"]; - } - - // auto-reverse as an added bonus - if (from != null && to != null && from > to) - return { from: to, to: from, axis: axis }; - - return { from: from, to: to, axis: axis }; - } - - function drawGrid() { - var i; - - ctx.save(); - ctx.clearRect(0, 0, canvasWidth, canvasHeight); - ctx.translate(plotOffset.left, plotOffset.top); - - // draw background, if any - if (options.grid.backgroundColor) { - ctx.fillStyle = options.grid.backgroundColor; - ctx.fillRect(0, 0, plotWidth, plotHeight); - } - - // draw markings - if (options.grid.markings) { - var markings = options.grid.markings; - if ($.isFunction(markings)) - // xmin etc. are backwards-compatible, to be removed in future - markings = markings({ xmin: axes.xaxis.min, xmax: axes.xaxis.max, ymin: axes.yaxis.min, ymax: axes.yaxis.max, xaxis: axes.xaxis, yaxis: axes.yaxis, x2axis: axes.x2axis, y2axis: axes.y2axis }); - - for (i = 0; i < markings.length; ++i) { - var m = markings[i], - xrange = extractRange(m, "x"), - yrange = extractRange(m, "y"); - - // fill in missing - if (xrange.from == null) - xrange.from = xrange.axis.min; - if (xrange.to == null) - xrange.to = xrange.axis.max; - if (yrange.from == null) - yrange.from = yrange.axis.min; - if (yrange.to == null) - yrange.to = yrange.axis.max; - - // clip - if (xrange.to < xrange.axis.min || xrange.from > xrange.axis.max || - yrange.to < yrange.axis.min || yrange.from > yrange.axis.max) - continue; - - xrange.from = Math.max(xrange.from, xrange.axis.min); - xrange.to = Math.min(xrange.to, xrange.axis.max); - yrange.from = Math.max(yrange.from, yrange.axis.min); - yrange.to = Math.min(yrange.to, yrange.axis.max); - - if (xrange.from == xrange.to && yrange.from == yrange.to) - continue; - - // then draw - xrange.from = xrange.axis.p2c(xrange.from); - xrange.to = xrange.axis.p2c(xrange.to); - yrange.from = yrange.axis.p2c(yrange.from); - yrange.to = yrange.axis.p2c(yrange.to); - - if (xrange.from == xrange.to || yrange.from == yrange.to) { - // draw line - ctx.strokeStyle = m.color || options.grid.markingsColor; - ctx.lineWidth = m.lineWidth || options.grid.markingsLineWidth; - ctx.moveTo(Math.floor(xrange.from), Math.floor(yrange.from)); - ctx.lineTo(Math.floor(xrange.to), Math.floor(yrange.to)); - ctx.stroke(); - } - else { - // fill area - ctx.fillStyle = m.color || options.grid.markingsColor; - ctx.fillRect(Math.floor(xrange.from), - Math.floor(yrange.to), - Math.floor(xrange.to - xrange.from), - Math.floor(yrange.from - yrange.to)); - } - } - } - - // draw the inner grid - - ctx.lineWidth = 1; - ctx.strokeStyle = options.grid.tickColor; - ctx.beginPath(); - var v - var axis = axes.xaxis; - for (i = 0; i < axis.ticks.length; ++i) { - v = axis.ticks[i].v; - if (v <= axis.min || v >= axes.xaxis.max) - continue; // skip those lying on the axes - - ctx.moveTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, 0); - ctx.lineTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, plotHeight); - } - - axis = axes.yaxis; - for (i = 0; i < axis.ticks.length; ++i) { - v = axis.ticks[i].v; - if (v <= axis.min || v >= axis.max) - continue; - - ctx.moveTo(0, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - ctx.lineTo(plotWidth, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - } - -//[[[BH --- - - // draw major tick grid lines darker - - if (axes.xaxis.majorTicks || axes.yaxis.majorTicks) { - ctx.stroke() - ctx.beginPath() - } - - if (axes.xaxis.majorTicks) { - axis = axes.xaxis; - ctx.strokeStyle = options.grid.color; - - var v, axis = axes.xaxis; - for (i = 0; i < axis.majorTicks.length; ++i) { - v = axis.majorTicks[i]; - if (v <= axis.min || v >= axes.xaxis.max) - continue; // skip those lying on the axes - ctx.moveTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, 0); - ctx.lineTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, plotHeight); - } - } - - if (axes.yaxis.majorTicks) { - axis = axes.yaxis; - for (i = 0; i < axis.majorTicks.length; ++i) { - v = axis.majorTicks[i]; - if (v <= axis.min || v >= axis.max) - continue; - - ctx.moveTo(0, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - ctx.lineTo(plotWidth, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - } - } -// --- BH]]] - - axis = axes.x2axis; - for (i = 0; i < axis.ticks.length; ++i) { - v = axis.ticks[i].v; - if (v <= axis.min || v >= axis.max) - continue; - - ctx.moveTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, -5); - ctx.lineTo(Math.floor(axis.p2c(v)) + ctx.lineWidth/2, 5); - } - - axis = axes.y2axis; - for (i = 0; i < axis.ticks.length; ++i) { - v = axis.ticks[i].v; - if (v <= axis.min || v >= axis.max) - continue; - - ctx.moveTo(plotWidth-5, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - ctx.lineTo(plotWidth+5, Math.floor(axis.p2c(v)) + ctx.lineWidth/2); - } - - ctx.stroke(); - - if (options.grid.borderWidth) { - // draw border - ctx.lineWidth = options.grid.borderWidth; - ctx.strokeStyle = options.grid.color; - ctx.lineJoin = "round"; - ctx.strokeRect(0, 0, plotWidth, plotHeight); - } - - ctx.restore(); - } - - function insertLabels() { - target.find(".tickLabels").remove(); - - var html = '
'; - - function addLabels(axis, labelGenerator) { - for (var i = 0; i < axis.ticks.length; ++i) { - var tick = axis.ticks[i]; - if (!tick.label || tick.v < axis.min || tick.v > axis.max) - continue; - html += labelGenerator(tick, axis); - } - } - - addLabels(axes.xaxis, function (tick, axis) { - return '
' + tick.label + "
"; - }); - - - addLabels(axes.yaxis, function (tick, axis) { - return '
' + tick.label + "
"; - }); - - addLabels(axes.x2axis, function (tick, axis) { - return '
' + tick.label + "
"; - }); - - addLabels(axes.y2axis, function (tick, axis) { - return '
' + tick.label + "
"; - }); - - html += '
'; - - target.append(html); - } - - function drawSeries(series) { - if (series.lines.show || (!series.bars.show && !series.points.show)) - drawSeriesLines(series); - if (series.bars.show) - drawSeriesBars(series); - if (series.points.show) - drawSeriesPoints(series); - } - - function drawSeriesLines(series) { - function plotLine(data, offset, axisx, axisy) { - var prev, cur = null, drawx = null, drawy = null; - - ctx.beginPath(); - for (var i = 0; i < data.length; ++i) { - prev = cur; - cur = data[i]; - - if (prev == null || cur == null) - continue; - - var x1 = prev[0], y1 = prev[1], - x2 = cur[0], y2 = cur[1]; - - // clip with ymin - if (y1 <= y2 && y1 < axisy.min) { - if (y2 < axisy.min) - continue; // line segment is outside - // compute new intersection point - x1 = (axisy.min - y1) / (y2 - y1) * (x2 - x1) + x1; - y1 = axisy.min; - } - else if (y2 <= y1 && y2 < axisy.min) { - if (y1 < axisy.min) - continue; - x2 = (axisy.min - y1) / (y2 - y1) * (x2 - x1) + x1; - y2 = axisy.min; - } - - // clip with ymax - if (y1 >= y2 && y1 > axisy.max) { - if (y2 > axisy.max) - continue; - x1 = (axisy.max - y1) / (y2 - y1) * (x2 - x1) + x1; - y1 = axisy.max; - } - else if (y2 >= y1 && y2 > axisy.max) { - if (y1 > axisy.max) - continue; - x2 = (axisy.max - y1) / (y2 - y1) * (x2 - x1) + x1; - y2 = axisy.max; - } - - // clip with xmin - if (x1 <= x2 && x1 < axisx.min) { - if (x2 < axisx.min) - continue; - y1 = (axisx.min - x1) / (x2 - x1) * (y2 - y1) + y1; - x1 = axisx.min; - } - else if (x2 <= x1 && x2 < axisx.min) { - if (x1 < axisx.min) - continue; - y2 = (axisx.min - x1) / (x2 - x1) * (y2 - y1) + y1; - x2 = axisx.min; - } - - // clip with xmax - if (x1 >= x2 && x1 > axisx.max) { - if (x2 > axisx.max) - continue; - y1 = (axisx.max - x1) / (x2 - x1) * (y2 - y1) + y1; - x1 = axisx.max; - } - else if (x2 >= x1 && x2 > axisx.max) { - if (x1 > axisx.max) - continue; - y2 = (axisx.max - x1) / (x2 - x1) * (y2 - y1) + y1; - x2 = axisx.max; - } - - if (drawx != axisx.p2c(x1) || drawy != axisy.p2c(y1) + offset) - ctx.moveTo(axisx.p2c(x1), axisy.p2c(y1) + offset); - - drawx = axisx.p2c(x2); - drawy = axisy.p2c(y2) + offset; - ctx.lineTo(drawx, drawy); - } - ctx.stroke(); - } - - function plotLineArea(data, axisx, axisy) { - var prev, cur = null; - - var bottom = Math.min(Math.max(0, axisy.min), axisy.max); - var top, lastX = 0; - - var areaOpen = false; - - for (var i = 0; i < data.length; ++i) { - prev = cur; - cur = data[i]; - - if (areaOpen && prev != null && cur == null) { - // close area - ctx.lineTo(axisx.p2c(lastX), axisy.p2c(bottom)); - ctx.fill(); - areaOpen = false; - continue; - } - - if (prev == null || cur == null) - continue; - - var x1 = prev[0], y1 = prev[1], - x2 = cur[0], y2 = cur[1]; - - // clip x values - - // clip with xmin - if (x1 <= x2 && x1 < axisx.min) { - if (x2 < axisx.min) - continue; - y1 = (axisx.min - x1) / (x2 - x1) * (y2 - y1) + y1; - x1 = axisx.min; - } - else if (x2 <= x1 && x2 < axisx.min) { - if (x1 < axisx.min) - continue; - y2 = (axisx.min - x1) / (x2 - x1) * (y2 - y1) + y1; - x2 = axisx.min; - } - - // clip with xmax - if (x1 >= x2 && x1 > axisx.max) { - if (x2 > axisx.max) - continue; - y1 = (axisx.max - x1) / (x2 - x1) * (y2 - y1) + y1; - x1 = axisx.max; - } - else if (x2 >= x1 && x2 > axisx.max) { - if (x1 > axisx.max) - continue; - y2 = (axisx.max - x1) / (x2 - x1) * (y2 - y1) + y1; - x2 = axisx.max; - } - - if (!areaOpen) { - // open area - ctx.beginPath(); - ctx.moveTo(axisx.p2c(x1), axisy.p2c(bottom)); - areaOpen = true; - } - - // now first check the case where both is outside - if (y1 >= axisy.max && y2 >= axisy.max) { - ctx.lineTo(axisx.p2c(x1), axisy.p2c(axisy.max)); - ctx.lineTo(axisx.p2c(x2), axisy.p2c(axisy.max)); - continue; - } - else if (y1 <= axisy.min && y2 <= axisy.min) { - ctx.lineTo(axisx.p2c(x1), axisy.p2c(axisy.min)); - ctx.lineTo(axisx.p2c(x2), axisy.p2c(axisy.min)); - continue; - } - - // else it's a bit more complicated, there might - // be two rectangles and two triangles we need to fill - // in; to find these keep track of the current x values - var x1old = x1, x2old = x2; - - // and clip the y values, without shortcutting - - // clip with ymin - if (y1 <= y2 && y1 < axisy.min && y2 >= axisy.min) { - x1 = (axisy.min - y1) / (y2 - y1) * (x2 - x1) + x1; - y1 = axisy.min; - } - else if (y2 <= y1 && y2 < axisy.min && y1 >= axisy.min) { - x2 = (axisy.min - y1) / (y2 - y1) * (x2 - x1) + x1; - y2 = axisy.min; - } - - // clip with ymax - if (y1 >= y2 && y1 > axisy.max && y2 <= axisy.max) { - x1 = (axisy.max - y1) / (y2 - y1) * (x2 - x1) + x1; - y1 = axisy.max; - } - else if (y2 >= y1 && y2 > axisy.max && y1 <= axisy.max) { - x2 = (axisy.max - y1) / (y2 - y1) * (x2 - x1) + x1; - y2 = axisy.max; - } - - - // if the x value was changed we got a rectangle - // to fill - if (x1 != x1old) { - if (y1 <= axisy.min) - top = axisy.min; - else - top = axisy.max; - - ctx.lineTo(axisx.p2c(x1old), axisy.p2c(top)); - ctx.lineTo(axisx.p2c(x1), axisy.p2c(top)); - } - - // fill the triangles - ctx.lineTo(axisx.p2c(x1), axisy.p2c(y1)); - ctx.lineTo(axisx.p2c(x2), axisy.p2c(y2)); - - // fill the other rectangle if it's there - if (x2 != x2old) { - if (y2 <= axisy.min) - top = axisy.min; - else - top = axisy.max; - - ctx.lineTo(axisx.p2c(x2old), axisy.p2c(top)); - ctx.lineTo(axisx.p2c(x2), axisy.p2c(top)); - } - - lastX = Math.max(x2, x2old); - } - - if (areaOpen) { - ctx.lineTo(axisx.p2c(lastX), axisy.p2c(bottom)); - ctx.fill(); - } - } - - ctx.save(); - ctx.translate(plotOffset.left, plotOffset.top); - ctx.lineJoin = "round"; - - var lw = series.lines.lineWidth; - var sw = series.shadowSize; - // FIXME: consider another form of shadow when filling is turned on - if (sw > 0) { - // draw shadow in two steps - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.1)"; - plotLine(series.data, lw/2 + sw/2 + ctx.lineWidth/2, series.xaxis, series.yaxis); - - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.2)"; - plotLine(series.data, lw/2 + ctx.lineWidth/2, series.xaxis, series.yaxis); - } - - ctx.lineWidth = lw; - ctx.strokeStyle = series.color; - setFillStyle(series.lines, series.color); - if (series.lines.fill) - plotLineArea(series.data, series.xaxis, series.yaxis); - plotLine(series.data, 0, series.xaxis, series.yaxis); - ctx.restore(); - } - - function fixColors(A) { - for (var i = 0; i < A.length;i++)A[i] = parseColor(A[i]) - } - - function drawSeriesPoints(series) { - function plotPoints(data, radius, fill, axisx, axisy, cols) { - if (cols)fixColors(cols) - for (var i = 0; i < data.length; ++i) { - if (data[i] == null) - continue; - - var x = data[i][0], y = data[i][1]; - - if (x < axisx.min || x > axisx.max || y < axisy.min || y > axisy.max) - continue; - - if (cols) ctx.strokeStyle = "" + cols[i] - if (cols) ctx.fillStyle = "" + cols[i] - ctx.beginPath(); - ctx.arc(axisx.p2c(x), axisy.p2c(y), radius, 0, 2 * Math.PI, true); - if (fill) - ctx.fill(); - ctx.stroke(); - } - } - - function plotPointShadows(data, offset, radius, axisx, axisy, colors) { - if (colors)fixColors(colors) - for (var i = 0; i < data.length; ++i) { - if (data[i] == null) - continue; - - var x = data[i][0], y = data[i][1]; - if (x < axisx.min || x > axisx.max || y < axisy.min || y > axisy.max) - continue; - if (colors) ctx.fillStyle = colors[i] - ctx.beginPath(); - if (colors) ctx.fillStype = colors[i] - ctx.arc(axisx.p2c(x), axisy.p2c(y) + offset, radius, 0, Math.PI, false); - ctx.stroke(); - } - } - - ctx.save(); - ctx.translate(plotOffset.left, plotOffset.top); - - var lw = series.lines.lineWidth; - var sw = series.shadowSize; - if (sw > 0) { - // draw shadow in two steps - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.1)"; - plotPointShadows(series.data, sw/2 + ctx.lineWidth/2, - series.points.radius, series.xaxis, series.yaxis); - - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.2)"; - plotPointShadows(series.data, ctx.lineWidth/2, - series.points.radius, series.xaxis, series.yaxis); - } - ctx.lineWidth = series.points.lineWidth; - ctx.strokeStyle = series.color; - setFillStyle(series.points, series.color); - plotPoints(series.data, series.points.radius, series.points.fill, - series.xaxis, series.yaxis,options.points.colors); - ctx.restore(); - } - - function drawBar(color, x, y, barLeft, barRight, offset, fill, axisx, axisy, c) { - if (!c)return - var drawLeft = true, drawRight = true, - drawTop = true, drawBottom = false, - left = x + barLeft, right = x + barRight, - bottom = 0, top = y; - - // account for negative bars - if (top < bottom) { - top = 0; - bottom = y; - drawBottom = true; - drawTop = false; - } - - // clip - if (right < axisx.min || left > axisx.max || - top < axisy.min || bottom > axisy.max) - return; - - if (left < axisx.min) { - left = axisx.min; - drawLeft = false; - } - - if (right > axisx.max) { - right = axisx.max; - drawRight = false; - } - - if (bottom < axisy.min) { - bottom = axisy.min; - drawBottom = false; - } - - if (top > axisy.max) { - top = axisy.max; - drawTop = false; - } - - // fill the bar - if (fill) { - if (color)c.fillStyle = color; - c.beginPath(); - c.moveTo(axisx.p2c(left), axisy.p2c(bottom) + offset); - c.lineTo(axisx.p2c(left), axisy.p2c(top) + offset); - c.lineTo(axisx.p2c(right), axisy.p2c(top) + offset); - c.lineTo(axisx.p2c(right), axisy.p2c(bottom) + offset); - c.fill(); - } - - // draw outline - if (drawLeft || drawRight || drawTop || drawBottom) { - c.beginPath(); - left = axisx.p2c(left); - bottom = axisy.p2c(bottom); - right = axisx.p2c(right); - top = axisy.p2c(top); - - c.moveTo(left, bottom + offset); - if (drawLeft) - c.lineTo(left, top + offset); - else - c.moveTo(left, top + offset); - if (drawTop) - c.lineTo(right, top + offset); - else - c.moveTo(right, top + offset); - if (drawRight) - c.lineTo(right, bottom + offset); - else - c.moveTo(right, bottom + offset); - if (drawBottom) - c.lineTo(left, bottom + offset); - else - c.moveTo(left, bottom + offset); - c.stroke(); - } - } - - function drawSeriesBars(series) { - - function plotBars(is3D, data, barLeft, barRight, offset, fill, axisx, axisy, colors) { - for (var i = 0; i < data.length; i++) { - var d = data[i] - if (d == null) - continue; - if (is3D) { - var n = d[1][1].length - var dx = (barRight - barLeft) / n - var bx1 = barLeft / n - var bx2 = bx1 + dx - for (var j = 0; j < n; j++) { - var x = d[0] + barLeft + (j + 0.5) * dx - var y = d[1][1][j] - drawBar(colors ? colors[i] : 0, x, y, bx1, bx2, offset, fill, axisx, axisy, ctx); - } - } else { - drawBar(colors ? colors[i] : 0, d[0], d[1], barLeft, barRight, offset, fill, axisx, axisy, ctx); - } - } - } - - ctx.save(); - ctx.translate(plotOffset.left, plotOffset.top); - ctx.lineJoin = "round"; - - // FIXME: figure out a way to add shadows - /* - var bw = series.bars.barWidth; - var lw = series.bars.lineWidth; - var sw = series.shadowSize; - if (sw > 0) { - // draw shadow in two steps - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.1)"; - plotBars(series.data, bw, lw/2 + sw/2 + ctx.lineWidth/2, false); - - ctx.lineWidth = sw / 2; - ctx.strokeStyle = "rgba(0,0,0,0.2)"; - plotBars(series.data, bw, lw/2 + ctx.lineWidth/2, false); - }*/ - - ctx.lineWidth = series.bars.lineWidth; - ctx.strokeStyle = series.color; - setFillStyle(series.bars, series.color); - var barLeft = series.bars.align == "left" ? 0 : -series.bars.barWidth/2; - plotBars(series.bars.is3D, series.data, barLeft, barLeft + series.bars.barWidth, 0, series.bars.fill, series.xaxis, series.yaxis, series.bars.colors); - ctx.restore(); - } - - function setFillStyle(obj, seriesColor) { - var fill = obj.fill; - if (!fill) - return; - - if (obj.fillColor) - ctx.fillStyle = obj.fillColor; - else { - var c = parseColor(seriesColor); - c.a = typeof fill == "number" ? fill : 0.4; - c.normalize(); - ctx.fillStyle = c.toString(); - } - } - - function insertLegend() { - target.find(".legend").remove(); - - if (!options.legend.show) - return; - - var fragments = []; - var rowStarted = false; - for (i = 0; i < series.length; ++i) { - if (!series[i].label) - continue; - - if (i % options.legend.noColumns == 0) { - if (rowStarted) - fragments.push(''); - fragments.push(''); - rowStarted = true; - } - - var label = series[i].label; - if (options.legend.labelFormatter != null) - label = options.legend.labelFormatter(label); - - fragments.push( - '
' + - '' + label + ''); - } - if (rowStarted) - fragments.push(''); - - if (fragments.length == 0) - return; - - var table = '' + fragments.join("") + '
'; - if (options.legend.container != null) - options.legend.container.html(table); - else { - var pos = ""; - var p = options.legend.position, m = options.legend.margin; - if (p.charAt(0) == "n") - pos += 'top:' + (m + plotOffset.top) + 'px;'; - else if (p.charAt(0) == "s") - pos += 'bottom:' + (m + plotOffset.bottom) + 'px;'; - if (p.charAt(1) == "e") - pos += 'right:' + (m + plotOffset.right) + 'px;'; - else if (p.charAt(1) == "w") - pos += 'left:' + (m + plotOffset.left) + 'px;'; - var legend = $('
' + table.replace('style="', 'style="position:absolute;' + pos +';') + '
').appendTo(target); - if (options.legend.backgroundOpacity != 0.0) { - // put in the transparent background - // separately to avoid blended labels and - // label boxes - var c = options.legend.backgroundColor; - if (c == null) { - var tmp; - if (options.grid.backgroundColor) - tmp = options.grid.backgroundColor; - else - tmp = extractColor(legend); - c = parseColor(tmp).adjust(null, null, null, 1).toString(); - } - var div = legend.children(); - $('
').prependTo(legend).css('opacity', options.legend.backgroundOpacity); - - } - } - } - - - // interactive features - - var lastMousePos = { pageX: null, pageY: null }, - selection = { - first: { x: -1, y: -1}, second: { x: -1, y: -1}, - show: false, active: false }, - highlights = [], - clickIsMouseUp = false, - redrawTimeout = null, - hoverTimeout = null; - - // Returns the data item the mouse is over, or null if none is found - function findNearbyItem(mouseX, mouseY) { - var maxDistance = options.grid.mouseActiveRadius, - lowestDistance = maxDistance * maxDistance + 1, - foundPoint = false; - - function result(i, j, barPt) { - return { datapoint: series[i].data[j], - dataIndex: j, - series: series[i], - seriesIndex: i, - barPt: barPt }; //[[[BH]]] - } - - // here we are allowing for hovering over bands based on x or y position only //[[[BH]]] - var mode = (options.selection.hoverMode == "x" ? 0 : options.selection.hoverMode == "y" ? 1 : 2) //[[[BH]]] - // faster processing if we just track i and j //[[[BH]]]] - var thisi = -1, thisj = -1, thisbarpt; //[[[BH]]]] - - for (var i = 0; i < series.length; ++i) { - var s = series[i] - var data = s.data, - axisx = s.xaxis, - axisy = s.yaxis, - - // precompute some stuff to make the loop faster - mx = axisx.c2p(mouseX); - my = axisy.c2p(mouseY); - - maxx = maxDistance / axisx.scale, - maxy = maxDistance / axisy.scale, - checkbar = s.bars.show, - checkpoint = !(checkbar && !(s.lines.show || s.points.show)), - barLeft = s.bars.align == "left" ? 0 : -s.bars.barWidth/2, - barRight = barLeft + s.bars.barWidth; - for (var j = 0; j < data.length; ++j) { - if (data[j] == null) - continue; - - var x = data[j][0], y = data[j][1]; - if (checkbar && !foundPoint) { - if (s.bars.is3D)y = y[0] - // For a bar graph, the cursor must be inside the bar - // and no other point can be nearby - if (mx >= x + barLeft && mx <= x + barRight - && (mode == 0 || my >= Math.min(0, y) && my <= Math.max(0, y)) - ) { - thisi = i; //[[[BH]]]] - thisj = j; //[[[BH]]]] - thisbarpt = (s.bars.is3D ? (mx - (x + barLeft))/(barRight - barLeft) : 0) - } - } - - if (checkpoint) { - // For points and lines, the cursor must be within a - // certain distance to the data point - - // check bounding box first - if (mode != 1 && (x - mx > maxx || x - mx < -maxx) //[[[BH]]] - || mode != 0 && (y - my > maxy || y - my < -maxy)) //[[[BH]]] - continue; - - // We have to calculate distances in pixels, not in - // data units, because the scale of the axes may be different - var dx = (mode == 1 ? 0 : Math.abs(axisx.p2c(x) - mouseX)), - dy = (mode == 0 ? 0 : Math.abs(axisy.p2c(y) - mouseY)), - dist = dx * dx + dy * dy; - - if (dist < lowestDistance) { - lowestDistance = dist; - foundPoint = true; - thisi = i; //[[[BH]]]] - thisj = j; //[[[BH]]]] - } - } - } - } - - return (thisi <0 ? null : result(thisi, thisj, thisbarpt)); //[[[BH]]]] - } - - var hoverDelay = 0; //[[[BH]]]] - - function onMouseMove(ev) { - // FIXME: temp. work-around until jQuery bug 1871 is fixed - var e = ev || window.event; - if (e.pageX == null && e.clientX != null) { - var de = document.documentElement, b = document.body; - lastMousePos.pageX = e.clientX + (de && de.scrollLeft || b.scrollLeft || 0); - lastMousePos.pageY = e.clientY + (de && de.scrollTop || b.scrollTop || 0); - } - else { - lastMousePos.pageX = e.pageX; - lastMousePos.pageY = e.pageY; - } - - if (options.grid.hoverable && !hoverTimeout) { - hoverTimeout = setTimeout(onHover, hoverDelay || options.grid.hoverDelayDefault); //[[[BH]]]] - } - - if (selection.active) - updateSelection(lastMousePos); - } - - function onMouseDown(e) { - if (e.which != 1) // only accept left-click - return; - - // cancel out any text selections - document.body.focus(); - - // prevent text selection and drag in old-school browsers - if (document.onselectstart !== undefined && workarounds.onselectstart == null) { - workarounds.onselectstart = document.onselectstart; - document.onselectstart = function () { return false; }; - } - if (document.ondrag !== undefined && workarounds.ondrag == null) { - workarounds.ondrag = document.ondrag; - document.ondrag = function () { return false; }; - } - - setSelectionPos(selection.first, e); - - lastMousePos.pageX = null; - selection.active = true; - $(document).one("mouseup", onSelectionMouseUp); - } - - function onClick(e) { - if (clickIsMouseUp) { - clickIsMouseUp = false; - return; - } - triggerClickHoverEvent("plotclick", e); - } - - function onHover() { - triggerClickHoverEvent("plothover", lastMousePos); - hoverTimeout = null; - } - - // trigger click or hover event (they send the same parameters - // so we share their code) - function triggerClickHoverEvent(eventname, event) { - var offset = eventHolder.offset(), - canvasX = event.pageX - offset.left - plotOffset.left, - canvasY = event.pageY - offset.top - plotOffset.top; - var pos = { pageX: event.pageX, pageY: event.pageY, canvasX: canvasX, canvasY: canvasY }; //[[BH]] added screenX and screenY - if (axes.xaxis.used) - pos.x = axes.xaxis.c2p(canvasX); - if (axes.yaxis.used) - pos.y = axes.yaxis.c2p(canvasY); - if (axes.x2axis.used) - pos.x2 = axes.x2axis.c2p(canvasX); - if (axes.y2axis.used) - pos.y2 = axes.y2axis.c2p(canvasY); - - var item = findNearbyItem(canvasX, canvasY); - if (item) { - if (eventname=="plothover" && hoverDelay == 0) { - // too soon - hoverDelay = hoverDelay || options.grid.hoverDelay || 100; //[[[BH]]]] - setTimeout(onHover,hoverDelay); - return; - } - // fill in mouse pos for any listeners out there - item.pageX = parseInt(item.series.xaxis.p2c(item.datapoint[0]) + offset.left + plotOffset.left); - item.pageY = parseInt(item.series.yaxis.p2c(item.datapoint[1]) + offset.top + plotOffset.top); - hoverDelay = 0 //[[[BH]]]] - } else { - hoverDelay = options.grid.hoverDelay //[[[BH]]]] - } - - if (options.grid.autoHighlight) { - for (var i = 0; i < highlights.length; ++i) { - var h = highlights[i]; - if (h.auto && - !(item && h.series == item.series && h.point == item.datapoint)) - unhighlight(h.series, h.point); - } - - if (item) - highlight(item.series, item.datapoint, true); - } - - target.trigger(eventname, [ pos, item ]); - } - - function triggerRedrawOverlay() { - if (!redrawTimeout) - redrawTimeout = setTimeout(redrawOverlay, 50); - } - - function redrawOverlay() { - redrawTimeout = null; - - // redraw highlights - octx.save(); - octx.clearRect(0, 0, canvasWidth, canvasHeight); - octx.translate(plotOffset.left, plotOffset.top); - - var i, hi; - for (i = 0; i < highlights.length; ++i) { - hi = highlights[i]; - - if (hi.series.bars.show) - drawBarHighlight(hi.series, hi.point); - else - drawPointHighlight(hi.series, hi.point); - } - octx.restore(); - - // redraw selection - if (selection.show && selectionIsSane()) { - octx.strokeStyle = parseColor(options.selection.color).scale(null, null, null, 0.8).toString(); - octx.lineWidth = 1; - ctx.lineJoin = "round"; - octx.fillStyle = parseColor(options.selection.color).scale(null, null, null, 0.4).toString(); - - var x = Math.min(selection.first.x, selection.second.x), - y = Math.min(selection.first.y, selection.second.y), - w = Math.abs(selection.second.x - selection.first.x), - h = Math.abs(selection.second.y - selection.first.y); - - octx.fillRect(x + plotOffset.left, y + plotOffset.top, w, h); - octx.strokeRect(x + plotOffset.left, y + plotOffset.top, w, h); - } - } - - function highlight(s, point, auto) { - if (typeof s == "number") - s = series[s]; - - if (typeof point == "number") - point = s.data[point]; - - var i = indexOfHighlight(s, point); - if (i == -1) { - highlights.push({ series: s, point: point, auto: auto }); - - triggerRedrawOverlay(); - } - else if (!auto) - highlights[i].auto = false; - } - - function unhighlight(s, point) { - if (typeof s == "number") - s = series[s]; - - if (point == -1) { - for (var i = s.data.length; --i >= 0;) { unhighlight(s, i) } // [[bh]] -- unhighlight(0,-1) - return - } - if (typeof point == "number") - point = s.data[point]; - - var i = indexOfHighlight(s, point); - if (i != -1) { - highlights.splice(i, 1); - - triggerRedrawOverlay(); - } - } - - function indexOfHighlight(s, p) { - for (var i = 0; i < highlights.length; ++i) { - var h = highlights[i]; - if (h.series == s && h.point[0] == p[0] - && h.point[1] == p[1]) - return i; - } - return -1; - } - - function drawPointHighlight(series, point) { - var x = point[0], y = point[1], - axisx = series.xaxis, axisy = series.yaxis; - - if (x < axisx.min || x > axisx.max || y < axisy.min || y > axisy.max) - return; - - var pointRadius = series.points.radius + series.points.lineWidth / 2; - octx.lineWidth = pointRadius; - octx.strokeStyle = parseColor(series.color).scale(1, 0.5, 0.5, 0.75).toString(); //[[bh]] somewhat more pronounced - var radius = 1.5 * pointRadius; - octx.beginPath(); - octx.arc(axisx.p2c(x), axisy.p2c(y), radius, 0, 2 * Math.PI, true); - octx.stroke(); - } - - function drawBarHighlight(series, point) { - octx.lineJoin = "round"; - octx.lineWidth = series.bars.lineWidth; - octx.strokeStyle = parseColor(series.color).scale(1, 1, 1, 0.5).toString(); - octx.fillStyle = parseColor(series.color).scale(1, 1, 1, 0.5).toString(); - var barLeft = series.bars.align == "left" ? 0 : -series.bars.barWidth/2; - drawBar(point[0], point[1], barLeft, barLeft + series.bars.barWidth, - 0, true, series.xaxis, series.yaxis, octx); - } - - function triggerSelectedEvent() { - var x1 = Math.min(selection.first.x, selection.second.x), - x2 = Math.max(selection.first.x, selection.second.x), - y1 = Math.max(selection.first.y, selection.second.y), - y2 = Math.min(selection.first.y, selection.second.y); - - var r = {}; - if (axes.xaxis.used) - r.xaxis = { from: axes.xaxis.c2p(x1), to: axes.xaxis.c2p(x2) }; - if (axes.x2axis.used) - r.x2axis = { from: axes.x2axis.c2p(x1), to: axes.x2axis.c2p(x2) }; - if (axes.yaxis.used) - r.yaxis = { from: axes.yaxis.c2p(y1), to: axes.yaxis.c2p(y2) }; - if (axes.y2axis.used) - r.yaxis = { from: axes.y2axis.c2p(y1), to: axes.y2axis.c2p(y2) }; - - target.trigger("plotselected", [ r ]); - - // backwards-compat stuff, to be removed in future - if (axes.xaxis.used && axes.yaxis.used) - target.trigger("selected", [ { x1: r.xaxis.from, y1: r.yaxis.from, x2: r.xaxis.to, y2: r.yaxis.to } ]); - } - - function onSelectionMouseUp(e) { - // revert drag stuff for old-school browsers - if (document.onselectstart !== undefined) - document.onselectstart = workarounds.onselectstart; - if (document.ondrag !== undefined) - document.ondrag = workarounds.ondrag; - - // no more draggy-dee-drag - selection.active = false; - updateSelection(e); - - if (selectionIsSane()) { - triggerSelectedEvent(); - clickIsMouseUp = true; - } - - return false; - } - - function setSelectionPos(pos, e) { - var offset = eventHolder.offset(); - if (options.selection.mode == "y") { - if (pos == selection.first) - pos.x = 0; - else - pos.x = plotWidth; - } - else { - pos.x = e.pageX - offset.left - plotOffset.left; - pos.x = Math.min(Math.max(0, pos.x), plotWidth); - } - - if (options.selection.mode == "x") { - if (pos == selection.first) - pos.y = 0; - else - pos.y = plotHeight; - } - else { - pos.y = e.pageY - offset.top - plotOffset.top; - pos.y = Math.min(Math.max(0, pos.y), plotHeight); - } - } - - function updateSelection(pos) { - if (pos.pageX == null) - return; - - setSelectionPos(selection.second, pos); - if (selectionIsSane()) { - selection.show = true; - triggerRedrawOverlay(); - } - else - clearSelection(); - } - - function clearSelection() { - if (selection.show) { - selection.show = false; - triggerRedrawOverlay(); - } - } - - function setSelection(ranges, preventEvent) { - var range; - - if (options.selection.mode == "y") { - selection.first.x = 0; - selection.second.x = plotWidth; - } - else { - range = extractRange(ranges, "x"); - - selection.first.x = range.axis.p2c(range.from); - selection.second.x = range.axis.p2c(range.to); - } - - if (options.selection.mode == "x") { - selection.first.y = 0; - selection.second.y = plotHeight; - } - else { - range = extractRange(ranges, "y"); - - selection.first.y = range.axis.p2c(range.from); - selection.second.y = range.axis.p2c(range.to); - } - - selection.show = true; - triggerRedrawOverlay(); - if (!preventEvent) - triggerSelectedEvent(); - } - - function selectionIsSane() { - var minSize = 5; - return Math.abs(selection.second.x - selection.first.x) >= minSize && - Math.abs(selection.second.y - selection.first.y) >= minSize; - } - } - - - $.plot = function(target, data, options) { - var plot = new Plot(target, data, options); - /*var t0 = new Date(); - var t1 = new Date(); - var tstr = "time used (msecs): " + (t1.getTime() - t0.getTime()) - if (window.console) - console.log(tstr); - else - alert(tstr);*/ - return plot; - }; - -//[[[BH - - $.replot = function(plotobject) { - return new Plot(plotobject.getTarget(), plotobject.getData(), plotobject.getOptions()); - }; - -// BH]]] - - // round to nearby lower multiple of base - function floorInBase(n, base) { - return base * Math.floor(n / base); - } - - function clamp(min, value, max) { - if (value < min) - return value; - else if (value > max) - return max; - else - return value; - } - - // color helpers, inspiration from the jquery color animation - // plugin by John Resig - function Color (r, g, b, a) { - - var rgba = ['r','g','b','a']; - var x = 4; //rgba.length - - while (-1<--x) { - this[rgba[x]] = arguments[x] || ((x==3) ? 1.0 : 0); - } - - this.toString = function() { - if (this.a >= 1.0) { - return "rgb("+[this.r,this.g,this.b].join(",")+")"; - } else { - return "rgba("+[this.r,this.g,this.b,this.a].join(",")+")"; - } - }; - - this.scale = function(rf, gf, bf, af) { - x = 4; //rgba.length - while (-1<--x) { - if (arguments[x] != null) - this[rgba[x]] *= arguments[x]; - } - return this.normalize(); - }; - - this.adjust = function(rd, gd, bd, ad) { - x = 4; //rgba.length - while (-1<--x) { - if (arguments[x] != null) - this[rgba[x]] += arguments[x]; - } - return this.normalize(); - }; - - this.clone = function() { - return new Color(this.r, this.b, this.g, this.a); - }; - - var limit = function(val,minVal,maxVal) { - return Math.max(Math.min(val, maxVal), minVal); - }; - - this.normalize = function() { - this.r = limit(parseInt(this.r), 0, 255); - this.g = limit(parseInt(this.g), 0, 255); - this.b = limit(parseInt(this.b), 0, 255); - this.a = limit(this.a, 0, 1); - return this; - }; - - this.normalize(); - } - - var lookupColors = { - aqua:[0,255,255], - azure:[240,255,255], - beige:[245,245,220], - black:[0,0,0], - blue:[0,0,255], - brown:[165,42,42], - cyan:[0,255,255], - darkblue:[0,0,139], - darkcyan:[0,139,139], - darkgrey:[169,169,169], - darkgreen:[0,100,0], - darkkhaki:[189,183,107], - darkmagenta:[139,0,139], - darkolivegreen:[85,107,47], - darkorange:[255,140,0], - darkorchid:[153,50,204], - darkred:[139,0,0], - darksalmon:[233,150,122], - darkviolet:[148,0,211], - fuchsia:[255,0,255], - gold:[255,215,0], - green:[0,128,0], - indigo:[75,0,130], - khaki:[240,230,140], - lightblue:[173,216,230], - lightcyan:[224,255,255], - lightgreen:[144,238,144], - lightgrey:[211,211,211], - lightpink:[255,182,193], - lightyellow:[255,255,224], - lime:[0,255,0], - magenta:[255,0,255], - maroon:[128,0,0], - navy:[0,0,128], - olive:[128,128,0], - orange:[255,165,0], - pink:[255,192,203], - purple:[128,0,128], - violet:[128,0,128], - red:[255,0,0], - silver:[192,192,192], - white:[255,255,255], - yellow:[255,255,0] - }; - - function extractColor(element) { - var color, elem = element; - do { - color = elem.css("background-color").toLowerCase(); - // keep going until we find an element that has color, or - // we hit the body - if (color != '' && color != 'transparent') - break; - elem = elem.parent(); - } while (!$.nodeName(elem.get(0), "body")); - - // catch Safari's way of signalling transparent - if (color == "rgba(0, 0, 0, 0)") - return "transparent"; - - return color; - } - - // parse string, returns Color - function parseColor(str) { - var result; - if (typeof str == "object") return new Color(str[0], str[1], str[2]) //[[[bh]]] - - // Look for rgb(num,num,num) - if (result = /rgb\(\s*([0-9]{1,3})\s*,\s*([0-9]{1,3})\s*,\s*([0-9]{1,3})\s*\)/.exec(str)) - return new Color(parseInt(result[1], 10), parseInt(result[2], 10), parseInt(result[3], 10)); - - // Look for rgba(num,num,num,num) - if (result = /rgba\(\s*([0-9]{1,3})\s*,\s*([0-9]{1,3})\s*,\s*([0-9]{1,3})\s*,\s*([0-9]+(?:\.[0-9]+)?)\s*\)/.exec(str)) - return new Color(parseInt(result[1], 10), parseInt(result[2], 10), parseInt(result[3], 10), parseFloat(result[4])); - - // Look for rgb(num%,num%,num%) - if (result = /rgb\(\s*([0-9]+(?:\.[0-9]+)?)\%\s*,\s*([0-9]+(?:\.[0-9]+)?)\%\s*,\s*([0-9]+(?:\.[0-9]+)?)\%\s*\)/.exec(str)) - return new Color(parseFloat(result[1])*2.55, parseFloat(result[2])*2.55, parseFloat(result[3])*2.55); - - // Look for rgba(num%,num%,num%,num) - if (result = /rgba\(\s*([0-9]+(?:\.[0-9]+)?)\%\s*,\s*([0-9]+(?:\.[0-9]+)?)\%\s*,\s*([0-9]+(?:\.[0-9]+)?)\%\s*,\s*([0-9]+(?:\.[0-9]+)?)\s*\)/.exec(str)) - return new Color(parseFloat(result[1])*2.55, parseFloat(result[2])*2.55, parseFloat(result[3])*2.55, parseFloat(result[4])); - - // Look for #a0b1c2 - if (result = /#([a-fA-F0-9]{2})([a-fA-F0-9]{2})([a-fA-F0-9]{2})/.exec(str)) - return new Color(parseInt(result[1], 16), parseInt(result[2], 16), parseInt(result[3], 16)); - - // Look for #fff - if (result = /#([a-fA-F0-9])([a-fA-F0-9])([a-fA-F0-9])/.exec(str)) - return new Color(parseInt(result[1]+result[1], 16), parseInt(result[2]+result[2], 16), parseInt(result[3]+result[3], 16)); - - // Otherwise, we're most likely dealing with a named color - var name = $.trim(str).toLowerCase(); - if (name == "transparent") - return new Color(255, 255, 255, 0); - else { - result = lookupColors[name]; - return new Color(result[0], result[1], result[2]); - } - } - -})(jQuery); diff --git a/legacy/hackamol.htm b/legacy/hackamol.htm deleted file mode 100644 index 8e8459b..0000000 --- a/legacy/hackamol.htm +++ /dev/null @@ -1,249 +0,0 @@ - - - -Hack-a-Mol - - - - - - - - - - - - - - - - - -
-

Hack-a-Mol

-This page is designed especially for students of cheminformatics -who are just starting to learn about how chemical structures are represented digitally. -

-With this page you can draw a structure in 2D, compare that with its 3D structure, and also see its -structural data in a variety of formats. You can also enter a chemical identifier --- a chemical name, a SMILES string, or -a Chemical Abstracts Registry Number, for instance -- in the box under the JSmol window. -

-If you hack the structural data (carefully!) and then press ENTER, the 2D and 3D structures will update. -

-You can also drag-drop a structure file into the JSmol window or copy/paste it into the textarea. - -

-How It Works -

-Author: Bob Hanson - -
-		 
 - -
- -		  - -labels -console - -       info -clear -no info -
- -
-InChI: -
-InChIKey: -
-SMILES: -
- - - - - - - - - Modify the data and press ENTER to see changes above. -   UNDO -
- -
- - diff --git a/legacy/helix.htm b/legacy/helix.htm deleted file mode 100644 index be113a3..0000000 --- a/legacy/helix.htm +++ /dev/null @@ -1,422 +0,0 @@ - - -Jmol Helix Builder - - - - - - - - - - - - - -
-

Jmol Helix Builder

-This web page demonstrates advanced capabilities of Jmol 11.5.45. The script being run is embedded in the HTML page as an HTML comment. View the source to see how it works. -

-Enter values for the number of alanine residues you want in the chain along with the phi and psi angles for the helix. -A model will be created and displayed in the Jmol applet on the left. PDB file data for the model will be shown -below this table. -


- -
- - - - - - - -
number of residues
- -
-refs: JenaLib -uga -
phi
psi
random coil
-		 - - - - - - - - - - -
turn residues4
- -
phi1
psi1
phi2
psi2
- - - -
- -


-Bob Hanson 7/1/2008 - -
PDB data will appear here. - - -
- - \ No newline at end of file diff --git a/legacy/imageDrop.htm b/legacy/imageDrop.htm deleted file mode 100644 index 6fef416..0000000 --- a/legacy/imageDrop.htm +++ /dev/null @@ -1,101 +0,0 @@ - - - - JSmol -- platform-aware Jmol using jQuery - - - - - - - - - - - - - - - - - - -
-
- - \ No newline at end of file diff --git a/legacy/images.htm b/legacy/images.htm deleted file mode 100644 index 210d07c..0000000 --- a/legacy/images.htm +++ /dev/null @@ -1,390 +0,0 @@ - - - - -JSmol -- Jmol/HTML5 Demo - - - - - - - - - - - - -
- - - - - -
-
-
- 		- - - - - -
- - 		-
-
-
-
- This page demonstrates some relatively new capabilities - in Jmol relating to incommensurately modulated structures - (msCIF data). After clicking on atoms, you will get a - FLOT graph that you can click on to set a specific t-value. - Some interesting Jmol features used here include - easy manipulation of data arrays for tabulation, the animated - GIFS created using the CAPTURE command, dynamic - measurements, and a few more goodies that you can find - in plott.spt." -- Bob Hanson Dec 12, 2013/May 4, 2014 -
- -
-
- - \ No newline at end of file diff --git a/legacy/img/JSmol_spinner.gif b/legacy/img/JSmol_spinner.gif deleted file mode 100644 index 9ba1aef..0000000 Binary files a/legacy/img/JSmol_spinner.gif and /dev/null differ diff --git a/legacy/inchi.htm b/legacy/inchi.htm deleted file mode 100644 index 353c13f..0000000 --- a/legacy/inchi.htm +++ /dev/null @@ -1,74 +0,0 @@ - - - -JSmol-InChI test - - - - - -This test uses inchi.js, a JavaScript version of inchi.c. -See the inchi directory. -
-Enter a compound name in the box under the applet -- either real or imagined -- and press [Enter] or "Search" -
-
-examples: taxol -morphine -cholesterol -
-
- -
-
-
-
-
-

-
- - diff --git a/legacy/index.html b/legacy/index.html deleted file mode 100644 index 5073b55..0000000 --- a/legacy/index.html +++ /dev/null @@ -1,96 +0,0 @@ - - - - JSmol Molecular Viewer - - - - - - - -
-
-
-

Load Structure

- -
- -

Sample Structures

- - - - -

Controls

- - - - - - - -

Or drag and drop any molecular structure file onto the viewer

-
-
- - \ No newline at end of file diff --git a/legacy/inline_old.htm b/legacy/inline_old.htm deleted file mode 100644 index b029a4a..0000000 --- a/legacy/inline_old.htm +++ /dev/null @@ -1,62 +0,0 @@ - - - - - - - - - - - - - - - \ No newline at end of file diff --git a/legacy/iucrdemo/230-space-groups.png b/legacy/iucrdemo/230-space-groups.png deleted file mode 100644 index f4342cb..0000000 Binary files a/legacy/iucrdemo/230-space-groups.png and /dev/null differ diff --git a/legacy/iucrdemo/Jeopardy-theme-song.mp3 b/legacy/iucrdemo/Jeopardy-theme-song.mp3 deleted file mode 100644 index 8ca9f91..0000000 Binary files a/legacy/iucrdemo/Jeopardy-theme-song.mp3 and /dev/null differ diff --git a/legacy/iucrdemo/c.js b/legacy/iucrdemo/c.js deleted file mode 100644 index 110d2f2..0000000 --- a/legacy/iucrdemo/c.js +++ /dev/null @@ -1,387 +0,0 @@ -data = `[[Table Loading files from databases -|| -COD -| ->> load =cod/2312394; << - ->> load "" packed; << - ->> load "" centroid; << -|| -AMS -| - ->> load =ams/quartz;<< - - ->> load =ams/quartz 1;<< - - ->> load =ams/quartz 1 packed; << - - ->> load =ams/quartz fill 20; animation on << ->> animation first << ->> animation next << - - ->> load =ams/quartz packed; prompt( getProperty("fileInfo.models").select("(_journal_year)").pivot.format("JSON")); << -|| -AFLOW -| ->> load =aflowlib/62.51 packed; << - ->> select all; label %[Wyckoff]; set labeloffset 0 0; << - ->> background white; font labels 20; color labels black; << - ->> write aflow-62.51.png as PNGJ << -|| -]] - -[[Table Jmol LOAD command options relating to crystallographic symmetry -|| -Load just the third model -| ->> load =ams/quartz 3; << -|| -Create a na x nb x nc block of unit cells, "packing" the cells with atoms on all faces -| ->> load =ams/quartz 1 {2 2 2}; << -|| -Add packing atoms on all faces or optionally a range in fractional units beyond the faces -| ->> load =aflowlib/123 packed; << - ->> load =ams/quartz 1 packed 0.6 << -|| -Fill a supercell of the designated size, producing a single, larger cell -| ->> load =aflowlib/12.1 SUPERCELL {2 2 1} << - ->> Load =ams/quartz 1 supercell "2a, a + 2b, c" << -|| -Fill an x by x by x Angstrom block of space with atoms, regardless of the unit cell -| ->> load =ams/halite 1 fill 20 << -|| -Reload the current file, filling its primitive unit cell rather than its conventional cell. -| ->> load =aflowlib/166; load "" fill unitcell primitive; << -|| -Load a file, overriding its space group with the one provided -| ->> load =aflowlib/62.3 spacegroup "x,y,z;x,y,z" << -|| -Apply the specified space group, unit cell, and offset to the file data, which need not be crystallographic. -| ->>load :caffeine centroid spacegroup "P21" unitcell [10 10 10 90 90 90] offset {0 0 2} << -|| -]] - -[[Table Jmol MODELKIT commands relating to crystallography -|| -
->> load =aflowlib/62.4 packed; draw spacegroup all<< - ->> modelkit spacegroup "Pbnm"; moveto axis c1; draw spacegroup all << - ->> modelkit spacegroup "Pnma"; moveto axis c1; draw spacegroup all << - ->> modelkit spacegroup "ITA/62.5"; moveto axis c1; draw spacegroup all << - ->> modelkit spacegroup "ITA/62.1"; moveto axis c1; draw spacegroup all << -| - -Create or change the space group to the given name or number. - -|| -
->> zap; modelkit spacegroup "62" << ->> modelkit add P {0.12,0.23,.45/1} << ->> set elementkey !elementkey << ->> modelkit add N wyckoff G << ->> modelkit add O {1/4,1/2,1/4} packed << ->> modelkit add S {1/2,1/2,0} packed << ->> select *; label %[wyckoff]; set labeloffset 0 0; color labels black<< ->> zoomto in<< ->> zoomto out<< - -| -Add a set of equivalent atoms -|| -
->> zap; modelkit spacegroup "62" << ->> modelkit moveto @3 {0.27 0.32 0.45/1} << -| -Move an atom to a new position, also adjusting its symmetry-equivalent atoms appropriately. -|| ->>modelkit assign ATOM @3 Ge << -| -Change the element of the specified atom and its equivalent atoms. -|| ->>modelkit connect @4 @5<< -| -Connect two specified atoms as well as their equivalent atoms, accordingy. -|| ->> modelkit delete @3 << ->> modelkit delete _O << ->> modelkit delete {wyckoff=c} << ->> modeklit delete {site=2} << ->> modelkit delete {fz > 0.9} << -| -Delete the specified atom or set of atoms and all of their equivalent atoms. -|| -
->> zap; modelkit spacegroup 62; << ->> draw spacegroup << ->> load =aflowlib/62.1 packed; draw spacegroup ALL << -| -Draw the symmetry elements of a space group -|| -
->> zap; modelkit spacegroup 62; << ->> draw symop 3 << ->> draw symop @2 @4 << ->> draw symop @3 @5 << ->> draw symop {0 1/4 0} {0 3/4 0} << ->> set picking symop #; prompt "Now pick pairs of atoms."<< -| -Depict a specific symmetry operation -|| -]] - -[[Figure sg10.c.png -|| -
->> zap; modelkit spacegroup "P2/m"; << ->> modelkit add C Wyckoff G << -| Creating a model and moving atoms -|| ->> draw spacegroup << -|| ->> draw spacegroup all << -|| ->> set picking dragatom # prompt "Now drag an atom."<< -|| -]] - - -[[Figure sg18-symops.png -|| -
->> zap;modelkit spacegroup 18; rotate x 5; rotate y 5 << ->> draw spacegroup all<< -| -A comparison of P 21 2 12 (No. 18)
and its maximal subgroup P 21 (No. 4) -|| ->> modelkit add "F" wyckoff "G"<< -|| ->> draw id s31 symop @3 @1; draw id s24 symop @2 @4 << -|| ->> set picking dragatom # prompt("Notice that all the atoms move simultaneously.")<< -|| ->> draw delete; draw unitcell color red << ->> draw sg1 spacegroup all << ->> modelkit spacegroup "18>sub>4" packed << ->> color property site << -|| ->> set picking dragatom # prompt("Notice that the general position has split. Blue and red are now independent.")<< -|| ->> draw sg2 spacegroup all << ->> prompt spacegroup(18,4, "subgroups") << ->> draw sg2* off << ->> draw sg2* on << ->> draw sg1* off << ->> draw sg1* on << -|| -
->> load =aflowlib/20.1 packed << ->> color property site << ->> set picking dragAtom << ->> draw uc1 unitcell color red << ->> draw sg1 spacegroup all << ->> prompt spacegroup(20, "subgroups") << ->> prompt spacegroup(20,4, "subgroups") << ->> modelkit spacegroup "20>sub>4" packed << ->> draw uc2 unitcell << ->> draw sg2 spacegroup all << ->> color property site << -| -A comparison of C 2 2 21 (No. 20)
and its maximal subgroup P 21 (No. 4) - -]] - - - -[[Table Various questions and how to answer them using Jmol scripting functions -|| -What's an example of a structure with Pmna symmetry? -| ->>prompt spacegroup("pnma").ita<< - ->> load =aflowlib/62 packed << - -|| -What are the Wyckoff positions and coordinates for space group 62? -| ->> zap; modelkit spacegroup 62<< ->> prompt symop("wyckoffm"); << -|| -What is the general position in space group 225? -| ->> zap; modelkit spacegroup 225<< ->>prompt symop("wyckoff", "G") << -|| -What are the representative symmetry operations for space group 145? -| ->>prompt show("spacegroup 145") << -|| -What are the generators for the first setting of space group 100? -| ->> prompt spacegroup("ITA/100").its[1].gen << -|| -Which space groups have rhombohedral settings? -| ->> prompt spacegroup("ita/all").select("(sg) where hm like '*:r'").join(","); << -|| -What are the Wyckoff positions of the copper atoms in this structure? -| ->> load =aflowlib/220.3 packed; connect {_Cu} {_Cu} none;refresh << ->> prompt {_Cu}.wyckoffm.pivot.format("JSON")<< ->> color property site << - -|| -]] - -
- -[[Table Jmol on the web -|| -[[[Bilbao Crystallographic Server COMPSTRU program|https://www.cryst.ehu.es/cryst/compstru.html]]] -|| - -[[[Crystallographic Open Database|http://www.crystallography.net/cod]]] -|| - -[[[American Mineralogist Crystal Structure Database|https://rruff.geo.arizona.edu/AMS]]] -|| -[[[AFLOW Encyclopedia of Crystallographic Prototypes|https://www.aflowlib.org/prototype-encyclopedia]]] - -|| -[[[IUCr Journals|https://publcif.iucr.org/cifmoldb/gui/cifjmol.php?cifid=dg3046]]] -|| - -[[[Q-Studio crystal structure builder|https://qs.pwmat.com]]] -|| - -[[[Jmol Crystal Symmetry Explorer|https://chemapps.stolaf.edu/jmol/jsmol/jcse]]] -|| - -[[[Jmol Point Group Explorer|https://chemapps.stolaf.edu/jmol/jsmol/jpge]]] -|| - -[[[IUCr Symmetry Workshop Demo|https://chemapps.stolaf.edu/jmol/jsmol/iucrdemo]]] -|| -]] - - - - -[[ More fun stuff -|| Thiourea point group | >> load thiourea-pointgroup.png; spin on<< -|| Thiourea comparison | >> load thiourea19-compare.png << -|| -|| Space group 230 S6-symmetry | >> load sg230_S6.png << -|| Crystallographic kaleidescope| ->> load sg229-wyckoff.png; delay 1;set picking dragatom #; prompt "Ok, now align the structure like a kaliedescope and drag atoms to see how pretty you can make it!";delay 5;load audio Jeopardy-theme-song.mp3 << -|| Make a custom nanotube | >> script rabe.spt << ([[[read the script|rabe.spt]]]) -|| -|| [[[All 230 space groups (image)|230-space-groups.png]]] -|| -|| These directories hold PNGJ (image+Jmol) files that can be viewed as a standard PNG file or dragged back into the JSmol app on this page or into Jmol/Java. They are created using <> Go ahead and click on a model to view it as an image and then drag it to the JSmol app on this page to make it "go live". Can you figure out how that's done? -|| -|| [[[Directory - space groups | https://chemapps.stolaf.edu/jmol/ita/sg]]] -|| [[[Directory - wyckoff positions | https://chemapps.stolaf.edu/jmol/ita/wyc]]] -|| [[[Directory - subgroups (No.1-No.50; to index 4) | https://chemapps.stolaf.edu/jmol/ita/sub]]] -|| -|| [[[Jmol Project Website | https://jmol.sourceforge.net]]] -|| [[[Download Jmol and JSmol | https://sourceforge.net/projects/jmol/files/latest/download]]] -|| -]] -
- -`; - -Demo = { - sections:[] -} - - -Demo.setRefs = function(data) { - var a = data.replaceAll("[[[", "]]]").split("]]]"); - var ret = a[0]; - for (var i = 1; i < a.length; i++) { - var b = a[i].split("|"); - ret += ""+b[0].trim()+""; - ret += a[++i]; - } - return ret; -} - -Demo.addLinks = function(d) { - Jmol.setDocument(0); - var a = d.replaceAll("<<", ">>").split(">>"); - var ret = a[0]; - for (var i = 1; i < a.length; i++) { - var cmd = a[i]; - var isLoad = (cmd.indexOf("load") >= 0 || cmd.indexOf("zap") >= 0); - var text = cmd.split("#")[0]; - cmd = cmd.replace("#",";"); - var s = Jmol.jmolLink("jmolApplet0",cmd,text); - if (isLoad) { s = "" + s + "" } - ret += s; - ret += "
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"; - sections.push(s); - } - sections.push(a[a.length - 1]); -} - -Demo.compile = function() { - var d = Demo.setRefs(data); - d = Demo.addLinks(d); - Demo.setTables(d, Demo.sections); - - -} - - -Demo.compile(); \ No newline at end of file diff --git a/legacy/iucrdemo/code.js b/legacy/iucrdemo/code.js deleted file mode 100644 index dacc641..0000000 --- a/legacy/iucrdemo/code.js +++ /dev/null @@ -1,512 +0,0 @@ -// BH 2024.04.16 - -data = `[[Table Loading files from databases -|| -COD -| ->> - load =cod/2312394 - load "" packed - load "" centroid -<< -|| -AMS -| ->> - load =ams/quartz - load =ams/quartz 1 - load =ams/quartz 1 packed; - load =ams/quartz fill 20; animation on - animation first - animation next -<< - - ->> load =ams/quartz packed; prompt( getProperty("fileInfo.models").select("(_journal_year)").pivot.format("json") ); << -|| -AFLOW -| ->> - load =aflowlib/62.51 packed - select all; label %[Wyckoff]; set labeloffset 0 0 - background white; font labels 20; color labels black - write aflow-62.51.png as PNGJ -<< -|| -]] - -[[Table Jmol LOAD command options relating to crystallographic symmetry -|| -Load just the third model -| ->> load =ams/quartz 3; << -|| -Create a na x nb x nc block of unit cells, "packing" the cells with atoms on all faces -| ->> load =ams/quartz 1 {2 2 2}; << -|| -Add packing atoms on all faces or optionally a range in fractional units beyond the faces -| ->> - load =aflowlib/123 packed; - load =ams/quartz 1 packed 0.6 -<< -|| -Fill a supercell of the designated size, producing a single, larger cell -| ->> - load =aflowlib/12.5 SUPERCELL {2 2 1} - load =ams/quartz 1 supercell "2a, a + 2b, c" -<< -|| -Fill an x by x by x Angstrom block of space with atoms, regardless of the unit cell -| ->> load =ams/halite 1 fill 20 << -|| -Reload the current file, filling its primitive unit cell rather than its conventional cell. -| ->> load =aflowlib/166.51; load "" fill unitcell primitive; << -|| -Load a file, overriding its space group with the one provided -| ->> load =aflowlib/62.3 spacegroup "x,y,z;x,-y,z" << -|| -Apply the specified space group, unit cell, and offset to the file data, which need not be crystallographic. -| ->>load :caffeine centroid spacegroup "P21" unitcell [10 10 10 90 90 90] offset {0 0 2} << -|| -]] - -[[Table Jmol MODELKIT commands relating to crystallography -|| -
->> - load =aflowlib/62.4 packed; draw spacegroup all - modelkit spacegroup "Pbnm"; moveto axis c1; draw spacegroup all - modelkit spacegroup "Pnma"; moveto axis c1; draw spacegroup all - modelkit spacegroup "62.5"; moveto axis c1; draw spacegroup all - modelkit spacegroup "62.1"; moveto axis c1; draw spacegroup all -<< -| -Create or change the space group to the given name or number. - -|| -
->> - zap; modelkit spacegroup "62" - modelkit add P {0.12,0.23,.45/1} - set elementkey !elementkey - modelkit add N wyckoff G - modelkit add O {1/4,1/2,1/4} packed - modelkit add S {1/2,1/2,0} packed - select *; label %[wyckoff]; set labeloffset 0 0; color labels black - zoomto in - zoomto out -<< -| -Add sets of equivalent atoms -|| ->> - modelkit moveto @3 {0.27 0.32 0.45/1} - set picking dragatom # prompt "Now drag an atom." -<< -| -Move an atom to a new position, also adjusting its symmetry-equivalent atoms appropriately. -|| ->> - modelkit assign @3 Ge -<< -| -Change the element of the specified atom and its equivalent atoms. -|| ->>modelkit connect @4 @5<< -| -Connect two specified atoms as well as their equivalent atoms, accordingy. -|| ->> - modelkit delete @3 - modelkit delete _O - modelkit delete {wyckoff=d} - modelkit delete {site=2} - modelkit add N wyckoff G - modelkit add O {1/4,1/2,1/4} packed - modelkit delete {fy > 0.9} -<< -| -Delete the specified atom or set of atoms and all of their equivalent atoms. -|| -
->> - zap; modelkit spacegroup "P 21 21 2" - modelkit add F - draw spacegroup -<< -| -Draw the symmetry elements of a space group -|| ->> - draw symop 3 - draw symop @2 @4 - set picking dragatom # prompt "Go ahead and drag one of the atoms." - draw symop @3 @1 - draw symop {0 1/4 0} {0 3/4 0} - set picking symop #; prompt "Now pick pairs of atoms." -<< -| -Depict a specific symmetry operation -|| -]] - -[[Figure figure14.png -|| -
->> - load "=aflowlib/62.77" packed - select all; label %[Wyckoff]; set labeloffset 0 0 - background white; font labels 20; color labels black - write "figure14.png" as PNGJ -<< -| Creating a model, showing symmetry operations, and moving atoms -|| -]] - -[[Figure figure15.c2.png -|| -
->> - zap; modelkit spacegroup "P2/m"; - modelkit add C Wyckoff G - rotate x 5; rotate y -10; - draw spacegroup - draw spacegroup all - set picking dragatom # prompt "Now drag an atom." -<< -| Creating a model, showing symmetry operations, and moving atoms -|| -]] - - -[[Figure figure16.b2.png -|| -
->> - zap;modelkit spacegroup 18; rotate x 2; rotate y 2 - modelkit add "F" {0.460 0.383 0.288/1} - draw spacegroup all - set zshade;set zshadepower 1 - set frank off;set showunitcellinfo false -<< -| 3D interactive general position diagram -|| -]] -[[Figure figure16.c2.png -|| -
->> -zap;modelkit spacegroup 18; rotate x 2; rotate y 2 -modelkit add "F" {0.460 0.383 0.288/1} -label "%[atomno]";color labels black -set labelOffset 4 4;font label 16 bold -draw spacegroup all -set zshade;set zshadepower 1 -draw s12 symop @1 @2 -draw s23 symop @2 @3 -draw s34 symop @3 @4 -draw s41 symop @4 @1 -set frank off;set showunitcellinfo false -set picking dragatom # prompt("Notice that all the atoms move simultaneously.") -<< -| Illustrating a general position (Wyckoff 4c) orbit -|| -]] -[[Figure figure16.d2.png -|| -
->> -zap;modelkit spacegroup 18 -rotate x 2; rotate y 2 -modelkit add "F" {0.460 0.383 0.288/1} -draw uc18 unitcell color red "uc-18" -modelkit spacegroup "18>sub>4" packed -translate x -5 -draw uc4 unitcell color yellow "uc-4" -label "%[atomno]";color labels black -set labelOffset 4 4;font label 16 bold -color property site -draw s12 symop @1 @2 # prompt "These two atoms are not related in P 21" -draw s23 symop @2 @3 -draw s34 symop @3 @4 # prompt "Also not related in P 21" -draw s41 symop @4 @1 -set frank off;set showunitcellinfo false -<< -| Illustrating the loss of symmetry and the
splitting of the general position going
from P 21 21 1 (No. 18) to P 1 21 1 (No. 4) -|| -]] -[[Figure figure16.e2.png -|| -
->> -zap;modelkit spacegroup 18; rotate x 2; rotate y 2 -modelkit add "F" {0.460 0.383 0.288/1} -draw uc18 unitcell color red "uc-18" -modelkit spacegroup "18>a,b,c;1/4,0,0>4" packed -translate y -5 -draw uc4 unitcell color yellow "uc-4" -label "%[atomno]";color labels black -set labelOffset 4 4;font label 16 bold -color property site -draw s23 symop @1 @3 -draw s41 symop @2 @4 -set frank off;set showunitcellinfo false -set picking dragatom # prompt("Notice that the general position has split. Blue and red are now independent.") -prompt "BCS data used: " + spacegroup(18,4, "subgroups") -<< -| Illustrating the a different transformation pathway from P 21 21 21 (No.18) to P 21 (No. 4). -|| -]] - -[[ -more examples -|| ->> -zap;modelkit spacegroup 18 -rotate x 2; rotate y 2 -modelkit add "F" {0.460 0.383 0.288/1} -draw uc18 unitcell color red "uc-18" -draw sg18 spacegroup all -modelkit spacegroup "18>sub>4" packed -draw uc4 unitcell color yellow "uc-4" -draw sg2 spacegroup all -draw sg2* off -draw sg2* on -draw sg1* off -draw sg1* on -<< -| Illustrating the differences in symmetry between P 21 21 21 (No. 18) and its subgroup P 21 (No. 4). -|| -
->> - load =aflowlib/20.1 packed - color property site - set picking dragatom # prompt "Now drag various atoms. Notice that some of them are contrained. How are they constrained?" - display none - draw uc1 unitcell color red - draw sg1 spacegroup all - modelkit spacegroup "20>sub>4" packed - draw uc2 unitcell - draw sg2 spacegroup all - color property site - draw sg1* off - draw sg1* on - draw sg2* off - draw sg2* on - display all - set picking dragatom # prompt "Now drag an atom. Notice that there is a lot more freedom now that some symmetry has been lost. Which symmetry has been lost? How did that result in more freedom for certain atoms?" -<< -| -A comparison of C 2 2 21 (No. 20)
and its maximal subgroup P 21 (No. 4) -

->> - prompt spacegroup(20, "subgroups") - prompt spacegroup(20,4, "subgroups") -<< -]] - - - -[[Table Various questions and how to answer them using Jmol scripting functions -|| -What's an example of a structure with Pmna symmetry? -| ->>prompt spacegroup("pnma").ita<< - ->> load =aflowlib/62 packed << - -|| -What are the Wyckoff positions and coordinates for space group 62? -| ->> - zap; modelkit spacegroup 62 - prompt symop("wyckoffm") -<< -|| -What is the general position in space group 225? -| ->> - zap; modelkit spacegroup 225 - prompt symop("wyckoff", "G") -<< -|| -What are the representative symmetry operations for space group 145? -| ->>prompt show("spacegroup 145") << -|| -What are the generators for the first setting of space group 100? -| ->> prompt spacegroup(100).its[1].gen << -|| -Which space groups have rhombohedral settings? -| ->> prompt spacegroup("ITA/all").select("(sg) where hm like '*:r'").join(","); << -|| -What are the Wyckoff positions of the copper atoms in this structure? -| ->> - load =aflowlib/220.3 packed; connect {_Cu} {_Cu} none - prompt {_Cu}.wyckoffm.pivot .format("JSON") - color property site -<< - -|| -]] - -
- -[[Table Jmol on the web -|| -[[[Bilbao Crystallographic Server COMPSTRU program|https://www.cryst.ehu.es/cryst/compstru.html]]] -|| - -[[[Crystallographic Open Database|http://www.crystallography.net/cod]]] -|| - -[[[American Mineralogist Crystal Structure Database|https://rruff.geo.arizona.edu/AMS]]] -|| -[[[AFLOW Encyclopedia of Crystallographic Prototypes|https://www.aflowlib.org/prototype-encyclopedia]]] - -|| -[[[IUCr Journals|https://publcif.iucr.org/cifmoldb/gui/cifjmol.php?cifid=dg3046]]] -|| - -[[[Q-Studio crystal structure builder|https://qs.pwmat.com]]] -|| - -[[[Jmol Crystal Symmetry Explorer|https://chemapps.stolaf.edu/jmol/jsmol/jcse]]] -|| - -[[[Jmol Point Group Explorer|https://chemapps.stolaf.edu/jmol/jsmol/jpge]]] -|| - -[[[IUCr Symmetry Workshop Demo|https://chemapps.stolaf.edu/jmol/jsmol/iucrdemo]]] -|| -]] - - - - -[[ More fun stuff -|| Thiourea point group | >> load thiourea-pointgroup.png; spin on<< -|| Thiourea comparison | >> load thiourea19-compare.png << -|| -|| Space group 230 S6-symmetry | >> load sg230_S6.png << -|| Crystallographic kaleidescope| ->> load sg229-wyckoff.png; delay 1;set picking dragatom #; prompt "Ok, now align the structure like a kaliedescope and drag atoms to see how pretty you can make it!";delay 5;load audio Jeopardy-theme-song.mp3 << -|| Make a custom nanotube | >> script rabe.spt << ([[[read the script|rabe.spt]]]) -|| -|| [[[All 230 space groups (image)|230-space-groups.png]]] -|| -|| These directories hold PNGJ (image+Jmol) files that can be viewed as a standard PNG file or dragged back into the JSmol app on this page or into Jmol/Java. They are created using <> Go ahead and click on a model to view it as an image and then drag it to the JSmol app on this page to make it "go live". Can you figure out how that's done? -|| -|| [[[Directory - space groups | https://chemapps.stolaf.edu/jmol/ita/sg]]] -|| [[[Directory - wyckoff positions | https://chemapps.stolaf.edu/jmol/ita/wyc]]] -|| [[[Directory - subgroups (No.1-No.50; to index 4) | https://chemapps.stolaf.edu/jmol/ita/sub]]] -|| -|| [[[Jmol Project Website | https://jmol.sourceforge.net]]] -|| [[[Download Jmol and JSmol | https://sourceforge.net/projects/jmol/files/latest/download]]] -|| -]] -
- -`; - -Demo = { - sections:[] -} - - -Demo.setRefs = function(data) { - var a = data.replaceAll("[[[", "]]]").split("]]]"); - var ret = a[0]; - for (var i = 1; i < a.length; i++) { - var b = a[i].split("|"); - ret += ""+b[0].trim()+""; - ret += a[++i]; - } - return ret; -} - -Demo.addLinks = function(d) { - Jmol.setDocument(0); - var a = d.replaceAll("<<", ">>").split(">>"); - var ret = a[0]; - for (var j = 1; j < a.length; j++) { - var lines = a[j].split('\n'); - var isList = false; - for (var i = 0; i < lines.length; i++) { - var cmd = lines[i].trim(); - if (!cmd) continue; - var isLoad = (cmd.indexOf("load") >= 0 || cmd.indexOf("zap") >= 0); - var text = cmd.split("#")[0]; - cmd = cmd.replace("#",";"); - var s = Jmol.jmolLink("jmolApplet0",cmd,text); - if (isLoad) { - if (isList) { - ret += ""; - } - isList = true; - s = "" + s + "
    "; - } else if (isList) { - s = "
  • " + s + "
    • "; - } - ret += s; - ret += (isList ? "": "
    "); - } - if (isList) { - ret += "
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JSmol is an - HTML5 version of Jmol. - -This page was written to accompany the article Free tools for crystallographic symmetry handling and -visualization. It demonstrates all of the Jmol scripting commands described in that paper. Drag the molecule around using the left mouse button. Scroll and click on -various links on the right, below. They are designed to be clicked sequentially from top to bottom, starting -at any link that is in bold. But you can try them in any order! Experiment! - -
-

open... console image display - faster - sharper - large - small -
platformSpeed: 8 7 6 5 4 3 2 1
info show clear hide
- spacefill - wire - ball&stick - cartoons - fancy - not - flat - -
- color - atomno color - cpk color - structure
isosurface - vdw off - mep - translucent - opaque - - -
labels on - off - echo - larger - smaller - -
- -
-
- - - - diff --git a/legacy/iucrdemo/piano2.wav b/legacy/iucrdemo/piano2.wav deleted file mode 100644 index 12348ef..0000000 Binary files a/legacy/iucrdemo/piano2.wav and /dev/null differ diff --git a/legacy/iucrdemo/rabe.phonon b/legacy/iucrdemo/rabe.phonon deleted file mode 100644 index 33e2696..0000000 --- a/legacy/iucrdemo/rabe.phonon +++ /dev/null @@ -1,17 +0,0 @@ - BEGIN header - Number of ions 4 - Number of branches 12 - Number of wavevectors 450 - Frequencies in cm-1 - IR intensities in (D/A)**2/amu - Raman intensities in A**4 - Unit cell vectors (A) - 1.236492 -2.141668 0.000000 - 1.236492 2.141668 0.000000 - 0.000000 0.000000 6.710000 - Fractional Co-ordinates - 1 0.000000 0.000000 0.250000 C 12.010700 - 2 0.000000 0.000000 0.750000 C 12.010700 - 3 0.333333 0.666667 0.250000 C 12.010700 - 4 0.666667 0.333333 0.750000 C 12.010700 - END header diff --git a/legacy/iucrdemo/rabe.spt b/legacy/iucrdemo/rabe.spt deleted file mode 100644 index 9bb9cdf..0000000 --- a/legacy/iucrdemo/rabe.spt +++ /dev/null @@ -1,250 +0,0 @@ - -// Emily Rabe, Bob Hanson, St. Olaf College Independent Study in Materials Science -// 3:04 PM 3/14/2013 -// for more information about nanotube construction, see -// https://tutorials.crystalsolutions.eu/tutorial.html?td=nanotube&tf=nanotube - -var a1, a2, a3, pt0, pt1; - - -n = prompt("What is n in (n,m)?", 6) -if (n < 2) { - prompt("That's too small"); - garbage.x; -} -m = prompt("What is m in ("+n+",m)?", 4) -if (m < 2) { - prompt("That's too small"); - garbage.x; -} - -function getN() { - n = prompt("What do you want for n?", 6) -} - -function getM() { - m = prompt("What do you want for m?", 4) -} - -set zoomlarge false - -watchWrap = false//(prompt("Watch it wrap?", "no") != "no") - - -function doLoad() { - load $SCRIPT_PATH$/rabe.phonon 1 {20 20 1} - delete {molecule != 1} - center @1 - - //moveto /* time, axisAngle */ 0.0 { -503 863 49 5.4} /* zoom, translation */ 717.7 -31.61 6.47 /* center, rotationRadius */ {0.0 0.0 1.6775} 50.295048 /* navigation center, translation, depth */ {0.0 0.0 0.0} -32.276844 7.033482 0.0; - //save coord c0 - - unitcell off - axes off - -} - -function getVectorsAndOrigin() { - var a = {1/1 0 0} - var b = {0 1/1 0} - a1 = a + b - a2 = b - a3 = cross(a1, a2) - - var v = @85.xyz - @3.xyz - pt0 = @1.xyz + v - pt1 = pt0 -} - -function drawa1a2() { - //draw pt0 @pt0 - draw a1 vector @pt0 @a1 - draw a2 vector @pt0 @a2 - color $a1 red - color $a2 blue - zoomto @pt0 500 -} - -function drawComponent1() { - var pt = pt0 - hide $a1 - for (var i = 0; i < n; i++) { - var id = "va1_"+i - draw ID @id vector @pt @a1 color red - color $@id red - pt += a1 - } - pt1 = pt - zoomto /2 -} - -function drawComponent2() { - var pt = pt1 - hide $a2 - for (var i = 0; i < m; i++) { - var id = "va2_"+i - draw ID @id vector @pt @a2 color blue - color $@id blue - pt += a2 - } - zoomto /1.5 -} - -function getVnm() { - return a1 * n + a2 * m -} - -function drawVnm() { - var vnm = getVnm() / 10 - var pt = pt0 - var id; - for (var i = 0; i < 9; i++) { - id = "vc_"+i - pt2 = pt + vnm - draw ID @id @pt @pt2 color yellow - pt = pt2 - } - id = "vc" - draw ID @id vector @pt @vnm color yellow -} - -function hideNM() { - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - select * - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - var c = 1.0 * vnm + 3 - display x <= c - rotateselected @pt0 @v @{ang} - translateselected @{pt0} - zoomto {visible} 0 -} - -function makeTube(f) { - if (!f) f = 0.0 - var vnm = getVnm() - var ang = angle(vnm, {0 0 0}, a1) - var v = pt0 + a3 - movePoints({*}, v, ang, vnm, f) - moveComponents(v, ang, vnm, f) - center {*} - zoomto *4 -} - -function movePoints(atoms, v, ang, vnm, f) { - select {atoms} - translateselected @{-pt0} - rotateselected @pt0 @v @{-ang} - for (a in {selected}) { wrap(a, vnm, f) } - rotateselected @pt0 @v @{ang} - translateselected @{pt0} -} - -function moveComponents(v, ang, vnm, f) { - var pt = pt0 - hide $a1 - hide $a2 - var np = 20 - var a = {hidden}[1][2] - var a11 = a1*n/np - draw delete - for (var i = 0; i < np; i++) { - var id = "va1_"+i - var ptX1 = pt - var ptX2 = pt + a11 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color red - color $@id red - pt += a11 - } - var a22 = a2*m/np - for (var i = 0; i < np; i++) { - var id = "va2_"+i - var ptX1 = pt - var ptX2 = pt + a22 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color blue - color $@id blue - pt += a22 - } - var v2 = getVnm() / np - var pt = pt0 - for (var i = 0; i < np; i++) { - id = "vc_"+i - var ptX1 = pt - var ptX2 = pt + v2 - a[1].xyz = ptX1 - a[2].xyz = ptX2 - movePoints(a, v, ang, vnm, f) - draw ID @id @{a[1]} @{a[2]} color yellow - color $@id yellow - pt += v2 - } -} - -function wrap(a, vnm, f) { - if (!f) f = 0.0 - // at this point, an atom at {0 0 0} is at pt0 - // and the x coord of an atom is along vnm - var c = 1.0 * vnm + f - var pi = 3.1415926 - vnm = point(c, 0, 0) - var r = c / (2.0 * pi) - var theta = 360.0 * a.x / c - a.x = r * sin(theta) - a.z = r * (1 - cos(theta)) -} - -function showTitle() { - set echo top center - var s = "n = "+n+" m = " + m - echo @s -} - - -doLoad() -getVectorsAndOrigin() -drawa1a2() -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - - -/* - -drawComponent1() -drawComponent2() - -getVnm() -drawVnm() -hideNM() -makeTube() - -if (watchWrap) { -set zshade off - save coord c - for (var i = 20; i >= 0; i = i - 2) { - restore coord c - makeTube(1.0 * i) - refresh - } -} else { - makeTube() -} -*/ - -set zshade -set zshadepower 5 -set zslab 50 -zoomto out -spin on diff --git a/legacy/iucrdemo/sg10.c.png b/legacy/iucrdemo/sg10.c.png deleted file mode 100644 index b0a3216..0000000 Binary files a/legacy/iucrdemo/sg10.c.png and /dev/null differ diff --git a/legacy/iucrdemo/sg18-symops.png b/legacy/iucrdemo/sg18-symops.png deleted file mode 100644 index a55635a..0000000 Binary files a/legacy/iucrdemo/sg18-symops.png and /dev/null differ diff --git a/legacy/iucrdemo/sg229-wyckoff.png b/legacy/iucrdemo/sg229-wyckoff.png deleted file mode 100644 index 5d90485..0000000 Binary files a/legacy/iucrdemo/sg229-wyckoff.png and /dev/null differ diff --git a/legacy/iucrdemo/sg230-S6-axis.png b/legacy/iucrdemo/sg230-S6-axis.png deleted file mode 100644 index 47c8589..0000000 Binary files a/legacy/iucrdemo/sg230-S6-axis.png and /dev/null differ diff --git a/legacy/iucrdemo/sg230_S6.png b/legacy/iucrdemo/sg230_S6.png deleted file mode 100644 index a582267..0000000 Binary files a/legacy/iucrdemo/sg230_S6.png and /dev/null differ diff --git a/legacy/iucrdemo/super-62.all.png b/legacy/iucrdemo/super-62.all.png deleted file mode 100644 index 2d183de..0000000 Binary files a/legacy/iucrdemo/super-62.all.png and /dev/null differ diff --git a/legacy/iucrdemo/tada.wav b/legacy/iucrdemo/tada.wav deleted file mode 100644 index 11a7c7f..0000000 Binary files a/legacy/iucrdemo/tada.wav and /dev/null differ diff --git a/legacy/iucrdemo/thiourea-pointgroup.png b/legacy/iucrdemo/thiourea-pointgroup.png deleted file mode 100644 index ee86165..0000000 Binary files a/legacy/iucrdemo/thiourea-pointgroup.png and /dev/null differ diff --git a/legacy/iucrdemo/thiourea19-compare.png b/legacy/iucrdemo/thiourea19-compare.png deleted file mode 100644 index 69f7ed8..0000000 Binary files a/legacy/iucrdemo/thiourea19-compare.png and /dev/null differ diff --git a/legacy/iucrdemo/thiourea19.compare2.png b/legacy/iucrdemo/thiourea19.compare2.png deleted file mode 100644 index 1485de7..0000000 Binary files a/legacy/iucrdemo/thiourea19.compare2.png and /dev/null differ diff --git a/legacy/ja.htm b/legacy/ja.htm deleted file mode 100644 index 77b1e44..0000000 --- a/legacy/ja.htm +++ /dev/null @@ -1,270 +0,0 @@ - - - - -JSmol -- Jmol/HTML5 Demo - - - - - - - - -
-JSmol is an HTML5/Java-switchable version of Jmol. For a zip file containing all the files in this directory, -see https://chemapps.stolaf.edu/jmol/zip/Jmol.zip. - -This page demonstrates Jmol using HTML5, Java, or WebGL. -Credits: -WebGL interface written by Takanori Nakane. -Java2Script written by Zhou Renjian, et al. -Jzlib written by Atsuhiko Yamanaka. -
-
-
-console -image -display -faster -sharper -
-platformSpeed: -8 -7 -6 -5 -4 -3 -2 -1 -
-info show -clear -hide - -
spacefill -wire -ball&stick -cartoons -fancy -not -flat - -
color atomno -color cpk -color structure -
-isosurface vdw -off -mep -translucent -opaque - - -
-labels on -off -echo -larger -smaller - -		 -Try various buttons. If anything doesn't work please let me know. -

- - -Enter "!" and a command into the search box and press ENTER or open the applet console to execute a script command. - -

-
-
- -keyword searches -
- =caffeine? (RCSB) -
- =1blu? (RCSB) -
- =1crn? (RCSB) -
-
- JSmol/Java -
- JSmol/HTML5 -
- JSmol/WebGL -
- - -		 - this-domain calls -
- swipe gesture test -
- EDS map test -
- 2.2MB EDM test -
- local file reading writing - saving(PNGJ) -
- make a nanotube -
- minimize - drag-minimize - !quit -
- flexible fit -
- PyMOL session - dna - PP 2 -
-
- estron.cml - vasp.xml - water.xodydata -
- thread test -
- echo/surface test -
- pause - resume -
- !quit - !exit -
- moveto -
- delay/hover -
- animation -
- spin/vibration -
- mo homo SQUARED -
- load data/1hxw.png (image) -
- load data/square_planar.spartan -
- load data/water.xyz.gz -
- load data/no2_nbo.log.gz -
- pmesh "data/sage.pmesh" -
- load data/caffeine.mol -
- isosurface "caffeine.jvxl" -
- load data/1crn.pdb -
- load data/k04041.cif {1 1 1} -
- load data/cl2o.gamess -
- (load +) mo homo -
- mo lumo - mesh - fill -
-
- image - x 0.5 - x 1.0 - x 2.0 - off - on - front - mid - back -
-
- cyclflip2.spt - !quit -
-
- - 		- direct database calls(unless MSIE) -
- load $caffeine (from NCI) -
- load =1blu (from RCSB) -
- load =1d66 (from RCSB) -
- load =4tra (from RCSB) -
- load :1983 (PubChem CID) -
- load :aspirin (PubChem name) -
- load :smiles:CC/C=C/CC (PubChem SMILES) -
- load $CC/C=C/CC (NCI SMILES) -
- load :caffeine (PubChem, with mep) -
- load $caffeine (NCI, with MMFF94 mep) -
- load ==HEM (RCSB ligand) - -
-
- - diff --git a/legacy/jcse/3dprint.spt b/legacy/jcse/3dprint.spt deleted file mode 100644 index 5c52166..0000000 --- a/legacy/jcse/3dprint.spt +++ /dev/null @@ -1,26 +0,0 @@ -// 3dprint.spt by Bob Hanson hansonr@stolaf.edu -// 10/18/2016 10:28:54 PM, 10/19/2016 6:36:44 PM - -while (true) { - var yn = prompt("Is a single molecule already displayed?", "yes") - if (yn == "null") break - if (yn != "yes") { -// load "" {1 1 1} - info = getProperty("moleculeInfo") - nmax = getProperty(info,"nAtoms").max - m = getProperty(info,"[select (number) where nAtoms = nmax]")[1] - display molecule=m - } - axes OFF - unitcell OFF - center displayed - refresh - var type = prompt("Print format (STL, WRL, or cancel)", "STL") - if (type == "null") break - var scale = 0+prompt("What scale would you like?",10.0) - if (scale == 0) break - set exportScale @scale - write @{"?" + _modelName + "." + type} - break -} - diff --git a/legacy/jcse/arrowleft.png b/legacy/jcse/arrowleft.png deleted file mode 100644 index cf07e08..0000000 Binary files a/legacy/jcse/arrowleft.png and /dev/null differ diff --git a/legacy/jcse/arrowright.png b/legacy/jcse/arrowright.png deleted file mode 100644 index 63cf460..0000000 Binary files a/legacy/jcse/arrowright.png and /dev/null differ diff --git a/legacy/jcse/explore.htm b/legacy/jcse/explore.htm deleted file mode 100644 index 242c415..0000000 --- a/legacy/jcse/explore.htm +++ /dev/null @@ -1,113 +0,0 @@ - - - -Jmol Crystal Symmetry Explorer - - - - - - - - - -
-

Jmol Crystal Symmetry Explorer

- - -		 - - - - -
- -
- - - - diff --git a/legacy/jcse/index.htm b/legacy/jcse/index.htm deleted file mode 100644 index cd8b9ce..0000000 --- a/legacy/jcse/index.htm +++ /dev/null @@ -1,5 +0,0 @@ - - - - - \ No newline at end of file diff --git a/legacy/jcse/jcse.js b/legacy/jcse/jcse.js deleted file mode 100644 index fb5e50c..0000000 --- a/legacy/jcse/jcse.js +++ /dev/null @@ -1,274 +0,0 @@ - -// 2022.09.13 add CBSE curriculum nacl,graphite,diamond,quartz,bcc,fcc,hcp stack -// 10/19/2016 5:19:50 PM -// 10/21/2016 5:19:04 AM - - Jmol.Info.jarPath = "../java" - Jmol.Info.j2sPath = "../j2s" - Jmol.Info.serverURL = "https://chemapps.stolaf.edu/jmol/jsmol/php/jsmol.php" - -datadir = "../data" - -jmolSetMenuCssClass('" style="font-style:italic"') - -var Models = "=1blu {1 1 1}|P31 2 1,\ -nepheline.cif packed|P 61,\ -troilite.cif packed|P -6 2 c,\ --00=---------------------------,\ --99=---------------------------,\ --01=NaCl nacl.cif packed|F m -3 m,\ --02=graphite.cif packed|P 63 m c,\ --03=diamond.cif packed|F d -3 m:2,\ --04=quartz.cif packed|P 32 2 1,\ --05=bcc chromium.cif 3 packed|I m 3 m,\ --06=fcc(ccp) chromium.cif 1 packed|F m 3 m,\ --07=hcp chromium.cif 2 packed|P 63/m m c,\ -dickite.cif packed|C 1 c 1,\ -gold.cif packed|F m -3 m,\ -calcite.cif 1 packed|R -3 c:h,\ -Ti2O3.cif packed|R -3 c:h,\ -icsd_200866.cif 1 packed|P 63/m m c,\ -icsd_250072.cif packed|P -6,\ -icsd_26520.cif packed|P 63 m c,\ -maleic.cif 5 {1 1 1}|P 21/c,\ -04369a.cif {1 1 1}|P n m a,\ -AgFUPMOS.cif packed|P 21/n,\ -kuds0105a.ccdc.cif {1 1 1}|P 21 21 21,\ -nank0104a.ccdc.cif {1 1 1}|F d d 2,\ -sebi0105c.ccdc.cif {1 1 1}|P 21 21 21\ -".split(",") - -var modelSelectHtml -var defaultScript = "" - -/* - - http://chemapps.stolaf.edu/jmol/docs/examples-11/showsym.htm - Jmol Crystal Symmetry Explorer - Bob Hanson, 8/21/2009 - for the 238th American Chemical Society National Meeting, Washington, D.C. - - This page graphically displays symmetry operators for a model. - You can load any of the examples here or any file of your own. - - -*/ - -/// initial HTML for the page - -selectedModel = "" - -function getModelSelectHtml() { - Models = Models.sort() - var xxxx = document.location.search - var isDefault = true - if (xxxx.indexOf("?load") == 0) { - defaultScript = unescape(xxxx.substring(1)) - isDefault = false - } else if (xxxx.indexOf("?cod=") == 0) { - defaultScript = "load =cod/"+xxxx.substring(5).split(".")[0] - isDefault = false - } else if (xxxx.length > 1) { - selectedModel = xxxx - isDefault = false - defaultScript = 'set echo top left;echo loading ' + selectedModel + '...;refresh;load ' + xxxx + ';echo "";' - } else { - selectedModel = datadir + "/quartz.cif packed" - isDefault = false - } - var s = "" - modelSelectHtml = s - if (selectedModel && selectedModel.indexOf("/") < 0) selectedModel = datadir + "/" + selectedModel - if (selectedModel && !defaultScript)defaultScript = "load " + selectedModel - -}getModelSelectHtml() - -//// user actions from selections - -function getModel(justCheck) { - var d = document.getElementById("modelselect") - if (d.selectedIndex == 0)return - var model = d[d.selectedIndex].value - if (!model || justCheck && model == selectedModel)return - selectedModel = model - var cmd = (model == "zap" ? model : "load " + model); - document.getElementById("jmolCmd0").value=cmd - jmolScript(cmd) -} - -function getTxtOp() { - getSelect(document.getElementById("txtop").value) -} - -function getSelect(symop) { - var d = document.getElementById("atomselect") - var atomi = d.selectedIndex - var pt00 = d[d.selectedIndex].value - var showatoms = (document.getElementById("chkatoms").checked || atomi == 0) - jmolScript("display " + (showatoms ? "all" : "none")) - var d = document.getElementById("symselect") - var iop = parseInt(d[d.selectedIndex].value) - if (!iop && !symop) symop = document.getElementById("txtop").value - if (!symop) { - if (!iop) { - jmolScript("select *;color opaque;draw sym_* delete") - return - } - symop = d[d.selectedIndex].text.split("("); - symop = symop[symop.length - 1].split(")")[0] - document.getElementById("txtop").value = symop - } - if (pt00.indexOf("{") < 0)pt00 = "{atomindex=" + pt00 + "}" - var d = document.getElementById("selopacity") - var opacity = parseFloat(d[d.selectedIndex].value) - if (opacity < 0) opacity = 1 - var script = "select *;color atoms translucent " + (1-opacity) - script += ";draw symop \"" + symop + "\" " + pt00 + ";" - if (atomi == 0) { - script += ";select symop=1555 or symop=" + iop + "555;color opaque;" - } else if (atomi >= 3) { - script += ";pt1 = " + pt00 + ";pt2 = all.symop(\"" + symop + "\",pt1).uxyz.xyz;select within(0.2,pt1) or within(0.2, pt2);color opaque;" - } - secho = SymInfo[symop] - if (!secho){ - secho = jmolEvaluate("all.symop('" + symop + "',{0 0 0},'draw')").split("\n")[0] - if (secho.indexOf("//") == 0) { - secho = secho.substring(2) - } else { - secho = symop - } - } - script = "set echo top right;echo " + secho + ";" + script - jmolScript(script) -} - -function doarrow(x) { - var d = document.getElementById("symselect") - x += d.selectedIndex - if (x < 0 || x >= d.length) return - d.selectedIndex = x - getSelect() -} - -/// Jmol callbacks - -function errorCallback(a, b, msg) { - alert(msg) -} - -function loadstructCallback() { - document.getElementById("note").style.display = "block" - document.getElementById("loading").style.display = "block" - Jmol.script(jmolApplet0,"set echo bottom left;echo @_modelName") - setTimeout('getSymInfo()',100) // need the timeout to get another thread or this will lock -} - -function pickCallback(a,b,i) { - var d = document.getElementById("atomselect") - d.selectedIndex = i + 3 - document.getElementById("chkatoms").checked = true - getSelect() -} - -SymInfo = {} - -function getSymInfo() { - - // update all of the model-specific page items - - SymInfo = {} - var s = "" - var info = jmolEvaluate('script("show spacegroup")') - if (info.indexOf("x,") < 0) { - s = "no space group" - } else { - var S = info.split("\n") - var hm = "?" - var itcnumber = "?" - var hallsym = "?" - var latticetype = "?" - var nop = 0 - var slist = "" - for (var i = 0; i < S.length; i++) { - var line = S[i].split(":") - if (line[0].indexOf("Hermann-Mauguin symbol") == 0) - s += "
" + S[i].replace(/Hermann\-Mauguin/,"Hermann-Mauguin") - else if (line[0].indexOf("international table number") == 0) - s += "
" + S[i].replace(/international table number/,"international table number") - else if (line[0].indexOf("Hall symbol") == 0) - s += "
" + S[i].replace(/Hall symbol/,"Hall symbol") - else if (line[0].indexOf("lattice type") == 0) - s += "
" + S[i].replace(/lattice type/,"lattice type") - else if (line[0].indexOf(" symmetry operations") >= 0) - nop = parseInt(line[0]) - else if (nop > 0 && line[0].indexOf(",") >= 0) - slist += "\n" + S[i] - } - s += "

" - s += nop + " operators" - s += " " - - var S = slist.split("\n") - var n = 0; - var i = -1;while (S[++i].indexOf(",") < 0){} - s += "
" - - s += "
  show" - - var info = jmolEvaluate('{*}.label("#%i %a {%[fxyz]/1}")').split("\n") - var nPoints = info.length - var nBase = jmolEvaluate('{symop=1555}.length') - s += "
" - - s += "
show atoms" - s += " opacity:" - - } - document.getElementById("syminfo").innerHTML = s -} - diff --git a/legacy/jcse/sympop.png b/legacy/jcse/sympop.png deleted file mode 100644 index 7327736..0000000 Binary files a/legacy/jcse/sympop.png and /dev/null differ diff --git a/legacy/jmetest.htm b/legacy/jmetest.htm deleted file mode 100644 index ebb986d..0000000 --- a/legacy/jmetest.htm +++ /dev/null @@ -1,67 +0,0 @@ - - - -Jmol/JME Demo - - - - - - - - - - -
-Test of Jmol/JME interface -- switch back and forth between 2D and 3D, changing the model as desired. Status: working; 3D->2D loses stereochemistry. -Requires JSmolJME.js. Code on page: -
-
-jmol = Jmol.getApplet("jmol", JmolInfo)
-jme = Jmol.getJMEApplet("jme", JMEInfo, jmol);
-
-
-		 - -2D -3D -
- - -
- - diff --git a/legacy/jmol-flot-energy.htm b/legacy/jmol-flot-energy.htm deleted file mode 100644 index 2b26cc7..0000000 --- a/legacy/jmol-flot-energy.htm +++ /dev/null @@ -1,348 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - -
-
-
- -
- -animation: - first - previous - on - off - next - last -     view: - Van der Waals - Ball and Stick -
-		 -
-
-
-
-
-
-
-
- -Drag and drop any Spartan file into the above applet. - - - -Click on a point, or scan along the baseline to move rapidly among the models. -

-    show: -data(JSON) -data(TAB) -axes -options - - -
-This page and jmol-flot.htm illustrate how the Flot graphing package can be used with Jmol to depict molecular data graphically. Note that this page uses the signed applet, so you can drag-and-drop a file from your local file system onto the Jmol applet. The Flot package is quite flexible and very easy to work with. For these pages I've adapted it a bit -- the modified flot JavaScript file is in the flot subdirectory. Mostly I added a hover delay option and the option to hover over a vertical or horizontal slice rather than exactly on a point. For the Ramachandran Plot at jmol-flot.htm, I added the option to have major tick marks drawn in a darker color. - -
- - - diff --git a/legacy/jmol-flot.htm b/legacy/jmol-flot.htm deleted file mode 100644 index 8783253..0000000 --- a/legacy/jmol-flot.htm +++ /dev/null @@ -1,490 +0,0 @@ - - - - - - - - - - - - - -
- - - - - - - - -
-
-
- -
- -		 -
-
-
-
-
- - - - - - -Plot 1: - - - - - -
-Plot 2: - - - - - -
-Ramachandran Plot - - - print -
-
-
-show: -data(JSON) -data(TAB) -axes -options - - -
-This page and jmol-flot-energy.htm illustrate how the Flot graphing package can be used with Jmol to depict molecular data graphically. The Flot package is quite flexible and very easy to work with. For these pages I've adapted it a bit -- the modified flot JavaScript file is in the flot subdirectory. Mostly I added a hover delay option and the option to hover over a vertical or horizontal slice rather than exactly on a point. For the Ramachandran Plot, I added the option to have major tick marks drawn in a darker color. - -
- - - diff --git a/legacy/jpge/bggray4.png b/legacy/jpge/bggray4.png deleted file mode 100644 index 28a098e..0000000 Binary files a/legacy/jpge/bggray4.png and /dev/null differ diff --git a/legacy/jpge/data.xlsx b/legacy/jpge/data.xlsx deleted file mode 100644 index 7ad65b0..0000000 Binary files a/legacy/jpge/data.xlsx and /dev/null differ diff --git a/legacy/jpge/explore.htm b/legacy/jpge/explore.htm deleted file mode 100644 index f645000..0000000 --- a/legacy/jpge/explore.htm +++ /dev/null @@ -1,135 +0,0 @@ - - - -Jmol Point Group Explorer - - - - - - - - - - -
- -

Jmol Point Group Explorer

- -Questions? Suggestions?
-Bob Hanson -
-
-This page is part of jsmol.zip in the
-Jmol distribution -
-
-See also Symmetry@Otterbein
for a full range of symmetry-related activities and resources. -		 - - - - -
- - -
- - -
- - - - diff --git a/legacy/jpge/exploreHM.htm b/legacy/jpge/exploreHM.htm deleted file mode 100644 index 1495715..0000000 --- a/legacy/jpge/exploreHM.htm +++ /dev/null @@ -1,137 +0,0 @@ - - - -Jmol Point Group Explorer - - - - - - - - - - -
- -

Jmol Point Group Explorer

- -Questions? Suggestions?
-Bob Hanson -
-
-This page is part of jsmol.zip in the
-Jmol distribution -
-
-See also Symmetry@Otterbein
for a full range of symmetry-related activities and resources. -		 - - - - -
- - -
- - -
- - - - diff --git a/legacy/jpge/index.htm b/legacy/jpge/index.htm deleted file mode 100644 index bf8b202..0000000 --- a/legacy/jpge/index.htm +++ /dev/null @@ -1,29 +0,0 @@ - - - - - -
-
Continue with: -
- -
(C2v, Td, ...) -
(2m, -43m, ...) -
-
- - \ No newline at end of file diff --git a/legacy/jpge/jpge.js b/legacy/jpge/jpge.js deleted file mode 100644 index 6c928b0..0000000 --- a/legacy/jpge/jpge.js +++ /dev/null @@ -1,438 +0,0 @@ -/* - - http://chemapps.stolaf.edu/jmol/jsmol/jpge - Jmol Point Group Explorer - Bob Hanson, 2022.08.05-08 - - BH 2024.03.07 added Hermann-Mauguin option - - This page graphically displays point group symmetry operators for a model. - You can load any of the examples here or any file of your own. - - Many of the models are sourced from https://symotter.org/gallery - with various adjustments and additions. - - Thank you, Dean Johnston, for that terrific page and the great struture list! - -*/ - - - - Jmol.Info.j2sPath = "../j2s" - Jmol.Info.serverURL = "https://chemapps.stolaf.edu/jmol/jsmol/php/jsmol.php" - - -isHM = document.location.href.indexOf("HM") >= 0; - - -spt = "symmetryHM=" + isHM + ";function findDrawnPointGroupElement(type, map) {\n" + - " if (!map)\n" + - " map = {};\n" + - " var pg = {visible}.pointGroup();\n" + - " var items = pg[type]; \n" + - " if (items like null) return '0';\n" + - " var p = (type == \"Cs\" ? {200 0 0} : {0 0 200});\n" + - " var vz = point(p, false) - point({0 0 0}, false);\n" + - " vz /= vz; // unit vector pointing toward user\n" + - " if (!map['nCn']) {\n" + - " for (var k in pg) {\n" + - " if (k[1] == 'n')\n" + - " map[k] = pg[k];\n" + - " }\n" + - " }\n" + - " if (!map[type])\n" + - " map[type] = [];\n" + - " var m = map[type];\n" + - " var ret = '0';\n" + - " if (type == 'Ci') {\n" + - " m[1] = true;\n" + - " return getDrawElement(type);\n" + - " }\n" + - " for (var i = 1; i <= items.length; i++) {\n" + - " var v = items[i];\n" + - " var v_dot_vz = abs(v.dot(vz));\n" + - "\n" + - " if (v_dot_vz > 0.98)\n" + - " ret = i;\n" + - " if (ret == i || i > m.length)\n" + - " m[i] = (ret == i);\n" + - " }\n" + - " return (ret > 0 ? getDrawElement(type, ret) : '0');\n" + - "}\n" + - "\n" + - "\n" + - "function getDrawElement(type, i) {\n" + - " if (type == 'Ci')\n" + - " return 'pg0_0_inv';\n" + - " if (type == 'Cs')\n" + - " return 'pgvp_0_' + i + '*';\n" + - " return 'pgva_0_' + (type % -9999) + '_' + i; \n" + - "}\n" + - "\n" + - "\n" + - ""; - -dataDir = document.baseURI.substring(0, document.baseURI.lastIndexOf("/")).replace('///','/') + "/mol/"; - -defaultScript = ""; - -loadScript = ";set perspectiveDepth off;reset orientaion;rotate y $Y$;rotate x $X$;set platformspeed 7;font hover 24;set hoverlabel \"%[element]\";"; - - -csdlink = "https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=$CSDID$"; - -drawCommand = ";draw scale 1.4 pointgroup;"; - -//Models=[['name','pointGroup','hm','label','special','doi','csd','fullName']// models.js - -FILENAME = 0; -SFNAME = 1; -HMNAME = 2; -LABEL = 3; -SPECIAL = 4; -DOI = 5; -CSD = 6; - -HMToSF = {} - -;(function() { - - for (var i = 1; i < Models.length; i++) { - var m = Models[i]; - HMToSF[m[SFNAME]] = m[HMNAME]; - HMToSF[m[HMNAME]] = m[SFNAME]; - } - -})(); - -function getName(s) { - return isHM && HMToSF[s] || s; -} - -quizMode = (document.location.search.indexOf("QUIZMODE") >= 0); -startupQuiz = quizMode; -quizzing = startupQuiz; - -modelSelectHtml = ""; -groupSelectHtml = ""; - -selectedModel = ""; -selectedGroup = ""; -ByGroup = {}; -ByName = {}; -GroupList = []; - -quizNote = ''//"Explore the model by dragging it around using the left-mouse button. When you think you know what the point group is, click \"Toggle Symmetry\" to see what point group it is. Good luck!"; - -mSearchIndex = 0; // pointer to index in Models of added no-tag search term - -QuizCounts = [0,0,0]; // [okrun, oktotal,totaltotal] - -function setQuizCount(ok,notok) { - if (notok) - QuizCounts[0] = 0; - QuizCounts[0] += ok; - QuizCounts[1] += ok; - QuizCounts[2]++; - if (!ok) { - QuizCounts[0] = 0; // end of streak - } else if ((QuizCounts[0]%5) == 0) { - alert("Wow! You have gotten " + QuizCounts[0] + " in a row right! Good Job!"); - } - $("#quizcount").html("Your score: " + QuizCounts[1] + "/" + QuizCounts[2]); -} - -function setQuizzing(isOn) { - quizzing = isOn; - Jmol.script(jmolApplet0,"background image " + (isOn? "'bggray4.png'" : "none;background @bgcolor") + (isOn ? ";draw pointgroup;draw off": "")); - topEcho(); - $("#addremove")[0].style.visibility=(isOn ? "visible" : "hidden"); -} - -function getRandomModel(note) { - if (!note && selectedModel) { - getModel(-1); - } else { - getModel(rnd(1, Models.length)); - } - if (note && quizNote) { - alert(quizNote); - quizNote = ""; - } - setQuizzing(quizMode || note); -} - -lowSymmetry = "CD"; -highSymmetry = "SOT"; - - -function setGroupList() { - for (var i = 1; i < Models.length; i++) { - var m = Models[i]; - var filename = m[FILENAME]; - var group = m[SFNAME]; - var symType = group.substring(0,1); - m[LABEL] = m[LABEL].replace('',"").replace('',""); - m[SPECIAL] = m[SPECIAL].replace('AROMATIC',"connect {visible}{visible} aromatic modify;calculate aromatic"); - mSearchIndex = m.length; - m.push(stripTags(m[LABEL]+" " + filename)); - var key = (!quizMode ? group : lowSymmetry.indexOf(symType) >= 0 ? "Low Symmetry" : "High Symmetry"); - var g = ByGroup[key]; - if (!g) { - ByGroup[key] = (g = []); - if (quizMode) { - GroupList.splice(0, 0, key); - } else { - GroupList.push(key); - } - } - g.push(m); - ByName[filename] = m; - } - if (!quizMode) - GroupList.sort(); -} - - - -function setModelHTML() { - var s = "" - modelSelectHtml = s.replace("$N$",n); -} - -function search() { - var search = prompt("Enter part of a name to search for."); - if (!search)return; - search = search.toLowerCase(); - var s = "" - modelSelectHtml = s.replace("$N$",n); - $("#modelselectdiv").html(modelSelectHtml); - $("#modelselect")[0].size = 4; -} - - -function getModelSelectHtml() { - var xxxx = (document.location.search + "?").split("?")[SFNAME].split("&")[0].replace("QUIZMODE",""); - defaultScript = ""; - if (xxxx.length > 1) { - selectedModel = xxxx - if (xxxx.indexOf("load ") >= 0) { - defaultScript = selectedModel; - } - } - setGroupList(); - - var s = "" - groupSelectHtml = s; - selectedGroup = ""; - setModelHTML(); -} - -getModelSelectHtml() - - - -function setGroup() { - var d = document.getElementById("groupselect"); - selectedGroup = d.options[d.selectedIndex].value; - setModelHTML(); - $("#modelselectdiv").html(modelSelectHtml); - $("#modelselect")[0].size = 4; -} - -function rnd(min,max) { - return Math.floor(Math.random()*(max - min)) + min; -} - -function fixPointGroupSubs(pg) { - return (isHM ? getName(pg) : pg.length == 1 ? pg : pg.substring(0,1) + "" + pg.substring(1) + ""); -} - -function stripTags(name) { - return name.replace("", "").replace("", "").replace("", "").replace("", ""); -} - -function getModel(n) { - var d = document.getElementById("modelselect"); - if (n != -1) - selectedModel = (n ? Models[n][FILENAME] : d.options[d.selectedIndex].value); - $("#thislink").html(""); - if (!selectedModel) return; - var m = ByName[selectedModel]; - setThisLink(m); - var draw = (quizzing ? "" : drawCommand); - var special = m[SPECIAL]; - var loadAction = ";zoom 80;"+ special + draw + loadScript.replace("$X$", rnd(-90,90)).replace("$Y$", rnd(-90,90)) - Jmol.script(jmolApplet0, "modelTitle='" + fixPointGroupSubs(m[SFNAME]) + " " + m[LABEL] + "';modelTitleNoSubs='" + getName(m[SFNAME]) + " " + m[LABEL] + "';load " + dataDir + selectedModel + ".mol;" + loadAction); - setQuizzing(quizMode); -} - -function setThisLink(m) { - var ref = (document.location.href + "?").split("?")[FILENAME] + "?" + m[FILENAME]; - var s = "" + m[FILENAME] + "" - +" quiz"; - if (m[CSD] != "0") - s += " CSD"; - if (m[DOI] != "0") - s += " reference"; - $("#thislink").html(s); -} - -function topEcho() { - Jmol.script(jmolApplet0,"set echo top left;font echo 20 bold;echo " + (quizzing ? "Point group?" : "@modelTitle")); -} - -function report(name) { - var pg = Jmol.evaluateVar(jmolApplet0, "{visible}.pointgroup().name"); - Jmol.script(jmolApplet0, "modelTitle = '"+fixPointGroupSubs(pg)+"';modelTitleNoSubs = '"+getName(pg)+"'"); -} - -/// Jmol callbacks - -function errorCallback(a, b, msg) { - alert(msg) -} - -function loadstructCallback() { - document.getElementById("note").style.display = "block" - document.getElementById("loading").style.display = "block" - var mfile = Jmol.evaluateVar(jmolApplet0, "_modelFile"); - if (mfile.indexOf(dataDir) < 0){ - $("#thislink").html(""); - report(""); - } - setQuizzing(quizzing || $("#cbquizmode")[0].checked); - topEcho(); -} - -function pickCallback(a,b,i) { - var d = document.getElementById("atomselect") - d.selectedIndex = i + 3 - document.getElementById("chkatoms").checked = true - getSelect() -} - - -addAxisNote = "Adjust the structure so that you are looking down an axis, then click this button."; -addPlaneNote = "Adjust the structure so that the left side of the structure is the mirror image of the right side of the structure, then click this button."; - - -function addRemove(what, isAdd) { - if (what == "CnSn") - what = prompt("Axis type (" + getName("C2") +", "+getName("S4")+", etc.)?",""); - what = (isHM ? getName(what) : what).toUpperCase(); - - switch (what) { - case "CI": - case "S2": - what = "Ci"; - break; - case "CS": - what = "Cs"; - break; - case "C2": - case "C3": - case "C4": - case "C5": - case "C6": - case "C8": - case "S3": - case "S4": - case "S6": - case "S8": - case "S10": - case "S12": - break; - default: - alert(what + "? This needs to be one of: " - + getName("C2") + "," + getName("C3") + "," + getName("C4") + "," + getName("C5") + "," + getName("C6") + "," + getName("C8") + "," + getName("S2") + "," + getName("S3") + "," + getName("S4") + "," + getName("S6") + "," + getName("S8") + "," + getName("S10") + "," + getName("S12")); - return; - } - var id = Jmol.evaluateVar(jmolApplet0, "findDrawnPointGroupElement('"+what+"')"); - if (!id || id == "0") { - if (what != "Ci" && what != "Cs" && addAxisNote) { - alert(addAxisNote); - addAxisNote = null; - } else if (what == "Cs" && addPlaneNote) { - alert(addPlaneNote); - addPlaneNote = null; - } - Jmol.script(jmolApplet0,"background red;delay 0.10;background image 'bggray4.png';"); - } else { - Jmol.script(jmolApplet0,"draw ID '" + id + "' on;set echo bottom center;echo good!;delay 1.0;echo \"\""); - } -} - -function checkAnswer(iKnow) { - quizNote = null; - var pg = Jmol.evaluateVar(jmolApplet0, "{visible}.pointgroup().name"); - var ok = (iKnow ? prompt("OK, what do you think the point group is?","") : null); - ok = (ok == null ? null : (pg.toLowerCase().trim() == getName(ok).toLowerCase().trim())); - if (iKnow) - alert(ok ? "Correct! The point group is " + getName(pg) : "Sorry, try again!"); - if (ok) { - Jmol.script(jmolApplet0, drawCommand); - setQuizzing(false); - setQuizCount(1,0); - } else { - setQuizCount(0,1); - if (!iKnow) - toggleSymmetry(); - } -} - -function toggleSymmetry() { - if (quizzing) - Jmol.scriptWait(jmolApplet0, "draw delete"); - setQuizzing(false); - var script = "select off *;if(!script('draw list').trim()){" + drawCommand + "symon='';}else if(symon==modelTitle){draw on;symon=''}else{draw off;symon=modelTitle};"; - Jmol.script(jmolApplet0, script); -} - -function toggleQuizMode(isON) { - - document.location.replace((document.location.href + "?").split("?")[0] + (isON? "?QUIZMODE" :"")); - -} - -function pageLoaded() { - if (!quizMode) - document.getElementById("btnquizme").style.visibility="hidden"; - getRandomModel(0); -} \ No newline at end of file diff --git a/legacy/jpge/jpge.png b/legacy/jpge/jpge.png deleted file mode 100644 index cf87796..0000000 Binary files a/legacy/jpge/jpge.png and /dev/null differ diff --git a/legacy/jpge/jpge.spt b/legacy/jpge/jpge.spt deleted file mode 100644 index c2454d0..0000000 --- a/legacy/jpge/jpge.spt +++ /dev/null @@ -1,130 +0,0 @@ - - -function findDrawnPointGroupElement(type, map) { - if (!map) - map = {}; - var pg = {visible}.pointGroup(); - var items = pg[type]; - if (items like null) return '0'; - var p = (type == "Cs" ? {200 0 0} : {0 0 200}); - var vz = point(p, false) - point({0 0 0}, false); - vz /= vz; // unit vector pointing toward user - if (!map['nCn']) { - for (var k in pg) { - if (k[1] == 'n') - map[k] = pg[k]; - } - } - if (!map[type]) - map[type] = []; - var m = map[type]; - var ret = '0'; - if (type == 'Ci') { - m[1] = true; - return getDrawElement(type); - } - for (var i = 1; i <= items.length; i++) { - var v = items[i]; - var v_dot_vz = abs(v.dot(vz)); - if (v_dot_vz > 0.98) - ret = i; - if (ret == i || i > m.length) - m[i] = (ret == i); - } - return (ret > 0 ? getDrawElement(type, ret) : '0'); -} - - -function getDrawElement(type, i) { - if (type == 'Ci') - return 'pg0_0_inv'; - if (type == 'Cs') - return 'pgvp_0_' + i + '*'; - return 'pgva_0_' + (type % -9999) + '_' + i; -} - - - -/** -$ load $water -H2O - -$ x = {*}.pointgroup() -$ print x -{ - "C2" : - [ - {0.0 1.0 0.0} - ] - "C2_m" : - [ - [[-1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,-1.0]] - ] - "Cs" : - [ - {0.0 0.0 -1.0} - {1.0 0.0 0.0} - ] - "Cs_m" : - [ - [[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,-1.0]] - [[-1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0]] - ] - "center" : {0.0 0.2921666666666667 0.0} - "detail" : "# 3 atoms;" - "distanceTolerance" : 0.08297788567510692 - "linearTolerance" : 8.0 - "nAtoms" : 3 - "nC2" : 1 - "nCi" : 0 - "nCn" : 1 - "nCs" : 2 - "nElements" : 3 - "nSn" : 0 - "nTotal" : 4 - "name" : "C2v" - "points" : - [ - {-0.0 -0.0589 -0.0} - {-0.811 0.4677 0.0} - {0.811 0.4677 0.0} - ] - "principalAxis" : {0.0 1.0 0.0} - } - - -$ draw pointgroup -$ draw list -1 id:pg0_0_; model:1.1; vertices:1; polygons:1; visible:true -2 id:pgva_0_c2_1; model:1.1; vertices:2; polygons:1; visible:true; title:C2* -3 id:pgvp_0_1disk; model:1.1; vertices:2; polygons:1; visible:true -4 id:pgvp_0_1ring; model:1.1; vertices:4; polygons:1; visible:true -5 id:pgvp_0_2disk; model:1.1; vertices:2; polygons:1; visible:true -6 id:pgvp_0_2ring; model:1.1; vertices:4; polygons:1; visible:true -$ - -$ show state/draw - set defaultdrawarrowscale 0.5; - set drawfontsize 16.0; - set drawhover false; - draw delete; - draw ID "pg0_0_" {0.0 0.2921666666666667 0.0}; - draw ID "pg0_0_" fill noMesh noDots notFrontOnly fullylit; - color draw opaque [xffd700]; - draw ID "pgva_0_c2_1" diameter 0.05 {0.0 1.4721666666666666 0.0} {0.0 -0.8878333333333333 0.0} "C2*"; - draw ID "pgva_0_c2_1" fill noMesh noDots notFrontOnly fullylit; - color draw opaque [xff0000]; - draw ID "pgvp_0_1disk" diameter 1.66 CYLINDER {0.0 0.2921666666666667 0.004999999888241291} {0.0 0.2921666666666667 -0.004999999888241291}; - draw ID "pgvp_0_1disk" fill noMesh noDots notFrontOnly fullylit; - color draw translucent 0.5 [xffff00]; - draw ID "pgvp_0_1ring" scale 1.66 diameter 0.05 ARC {0.0 0.2921666666666667 -1.0} {0.0 0.2921666666666667 1.0} {0.010999999940395355 0.3041666667709748 1.013000000268221} {0.0 360.0 0.5}; - draw ID "pgvp_0_1ring" fill noMesh noDots notFrontOnly fullylit; - color draw opaque [x0000ff]; - draw ID "pgvp_0_2disk" diameter 1.66 CYLINDER {-0.004999999888241291 0.2921666666666667 0.0} {0.004999999888241291 0.2921666666666667 0.0}; - draw ID "pgvp_0_2disk" fill noMesh noDots notFrontOnly fullylit; - color draw translucent 0.5 [xffff00]; - draw ID "pgvp_0_2ring" scale 1.66 diameter 0.05 ARC {1.0 0.2921666666666667 0.0} {-1.0 0.2921666666666667 0.0} {-0.9890000000596046 0.3041666667709748 0.013000000268220901} {0.0 360.0 0.5}; - draw ID "pgvp_0_2ring" fill noMesh noDots notFrontOnly fullylit; - color draw opaque [x0000ff]; - - diff --git a/legacy/jpge/models.js b/legacy/jpge/models.js deleted file mode 100644 index dbf5769..0000000 --- a/legacy/jpge/models.js +++ /dev/null @@ -1,232 +0,0 @@ -Models=[['name','pointGroup','hm','label','special','doi','csd','fullName']// models.js -,['p_tetrahedron','Td','-43m','tetrahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_cube','Oh','m-3m','cube shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_cubeoctahedron','Oh','m-3m','cubeoctahedron shape','{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_octahedron','Oh','m-3m','octahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_icosahedron','Ih','Ih','icosahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_dodecahedron','Ih','Ih','dodecahedron shape','{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_snub_dodecahedron','I','I','snub dodecahedron shape','wireframe -0.1;{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};connect 1.45 2.0 {*} {*} single color red;connect 1.49 1.6 {*} {*} single color blue;connect 1.49 1.53 {*} {*} single color grey;','0','0','0'] -,['cis-co-en2-cl2','C2','2','cis-[Co(en)2Cl2]+','','0','0','cis-dichloro-bis(ethylenediamine)-cobalt(III)'] -,['wemsud','D2','22','(\u03b4,\u03b4)-trans-[Co(en)2Cl2]+','','10.1016/j.molstruc.2006.02.002','WEMSUD','trans-bis(Ethylenediamine)-dichloro-cobalt(III)'] -,['trans-co-en2-cl2','C2h','2/m','(\u03b4,\u03b3)-trans-[Co(en)2Cl2]+','','10.1016/j.molstruc.2005.10.038','LEHHOW','trans-dichloro-bis(ethylenediamine)-cobalt(III) azide'] -,['dce_11','C2v','2m','1,1-dichlorethene','','0','0','0'] -,['sofwiv','C2v','2m','1,2-dibromobenzene','AROMATIC','10.1107/S2052520614011445','SOFWIV01','1,2-dibromobenzene'] -,['dce_cis','C2v','2m','cis-1,2-dichlorethene','','0','0','0'] -,['dce_trans','C2h','2/m','trans-1,2-dichloroethene','','0','0','0'] -,['1-4-dibromobenzene','D2h','2/m2/m2/m','1,4-dibromobenzene','AROMATIC','0','0','0'] -,['12-crown-4','S4','-4','12-crown-4','','10.1021/jp050133c','0','12-crown-4'] -,['18-crown-6','S6','-3','18-crown-6','','10.1021/jp050133c','0','18-crown-6'] -,['trans-cyclooctene','C2','2','trans-cyclooctene','','0','0','trans-cyclooctene'] -,['ozihel','D3h','-6m2','closo-[Ge9]2-','','10.1002/ejic.201100447','OZIHEL','bis((4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-potassium) nonagermanide'] -,['yihqow','C4v','4mm','nido-[Ge9]4-','','10.1002/zaac.200700112','YIHQOW','tetrakis(cesium) nonagermanide ethylenediamine'] -,['bh3','D3h','-6m2','BH3','','0','0','0'] -,['brf5','C4v','4mm','BrF5','','0','0','0'] -,['xowdui','T','23','C60F36','color {smarts("c")} blue','10.1039/B205286P','XOWDUI','HexatriacontafluoroC60fullerene toluene solvate'] -,['soqtoh','C5v','5m','Cp*NiNO','','10.1021/ic9713644','SOQTOH01','Nitrosyl-(h^5^-pentamethyl-cyclopentadienyl)-nickel'] -,['pf5','D3h','-6m2','PF5','','10.1002/zaac.19875450204','0','phosphorus pentafluoride'] -,['s4n4','D2d','-42m','S4N4','','10.1021/ic50186a072','0','S4N4'] -,['avezac','T','23','[Ca(THF)6]2+','','10.1021/om0341350','avezac','hexakis(tetrahydrofuran)calcium'] -,['bignou01','S6','-3','[Co(hexacyclen)]3+','calculate hydrogen','10.1107/S0108768192002714','BIGNOU01','meso-(1,4,7,10,13,16-Hexa-azacyclo-octadecane)-cobalt(iii) trichloride'] -,['co-4-cp-4','S4','-4','[Co4(Cp)4] cluster','','0','0','0'] -,['cr-co-6','Oh','m-3m','[Cr(CO)6]','','10.1107/S0365110X67004153','fohcou','hexacarbonyl chromium'] -,['sukfej01','D3d','-32/m','[Cr(hexacyclen)]3+','calculate hydrogen','10.1021/ic00102a601','SUKFEJ01','(1,4,7,10,13,16-Hexa-azacyclo-octadecane)-chromium(iii) tribromide'] -,['fe-c5h5n-6','Th','m-3','[Fe(C5H5N)6]2+','','10.1021/ja00973a018','pyfefe','hexapyridine iron(II)'] -,['venteo','C5','5','[Fe(Me5-Cp)(P5)]','','10.1002/anie.200601546','VENTEO','1,2,3,4,5-pentamethyl-1′,2′,3′,4′,5′-pentaphosphaferrocene'] -,['qemhul','T','23','[Ga4L6] cluster','','10.1002/1521-3773(20010105)40:1<157::AID-ANIE157>3.3.CO;2-W','qemhul','hexakis(μ3-1,5-bis(2,3-dioxybenzamido)naphthalene)-tetra-gallium(III)'] -,['zoswej','C4v','4mm','[MnCl(CO)5]','','10.1039/J19710001559','ZOSWEJ','Chloro-pentacarbonyl-manganese'] -,['mo6cl14','Oh','m-3m','[Mo6Cl8Cl6]2-','','0','0','0'] -,['duglew','D4d','-82m','[Os2Cl8]2-','','10.1021/ja00276a024','duglew','bis(tetrachloro-osmium(III))'] -,['yedceq','C2v','2m','[OsCl2(CO)4] (cis)','','10.1016/j.ica.2005.06.005','YEDCEQ','cis-Dichloro-tetracarbonyl-osmium'] -,['yefyoy','D4h','4/m2/m2/m','[OsCl2(CO)4] (trans)','','10.1016/j.ica.2005.06.005','YEFYOY','trans-Dichloro-tetracarbonyl-osmium'] -,['penjoh','C3v','3m','[OsCl3(CO)3]- (fac)','','0','PENJOH','fac-Potassium trichloro-tricarbonyl-osmium(ii)'] -,['penjoh-mer','C2v','2m','[OsCl3(CO)3]- (mer)','','0','0','fac-Potassium trichloro-tricarbonyl-osmium(ii)'] -,['yuhric','C3v','3m','[OsCl3F3]2- (fac)','color {_Cl} darkgreen','10.1107/S0108270194015015','YUHRIC','fac-N,N\'-Methylenedipyridinium trichloro-trifluoro-osmate(iv)'] -,['yuhroi','C2v','2m','[OsCl3F3]2- (mer)','color {_Cl} darkgreen','10.1107/S0108270194015015','YUHROI','mer-N,N\'-Methylenedipyridinium trichloro-trifluoro-osmate(iv)'] -,['zaxluf','D4h','4/m2/m2/m','[Re2Cl8]2-','','10.1016/0020-1693(95)04503-2','ZAXLUF','octachloro-di-rhenium'] -,['ocmsio','Oh','m-3m','[Si8O12(CH3)8]','','10.1107/S0108270189000326','ocmsio','octamethylpentacyclo(9.5.1.13,9.15,15.17,13)octasiloxane'] -,['gobtas','Th','m-3','[Th(NO3)6]2-','','10.1107/S0108270188008674','gobtas','hexakis(nitrato-O,O′)-thorium(IV)'] -,['licniu','O','432','[V6P8O24]-core','','10.1002/zaac.200800372','LICNIU01','octakis(μ3-t-butylphosphonato)-hexaoxo-penta-vanadium(v)-vanadium(iv)'] -,['pecmoz','D4d','-82m','[W(CN)8]2-','','10.1039/dt9930000885','pecmoz','octacyanotungstate(IV)'] -,['nelmum','D5','52','[YbI2(THF)5]','','10.1107/S1600536801011254','nelmum','trans-diiodopentakis(tetrahydrofuran)ytterbium(III)'] -,['adamantane','Td','-43m','adamantane','','10.1107/S0365110X65001755','adaman08','tricyclo(3.3.1.1)decane'] -,['allene','D2d','-42m','allene','','0','0','0'] -,['cyclodexa','C6','6','alpha-cyclodextrin','','0','0','0'] -,['ammonia','C3v','3m','ammonia','','0','0','0'] -,['benzene','D6h','6/m2/m2/m','benzene','AROMATIC','0','0','0'] -,['bzofox','C3h','-6','benzotrifuroxane','connect {_N} {_C} double modify','10.1107/S0365110X6600080X','bzofox','benzotrifuroxan (hexanitrosobenzene)'] -,['222-octane','D3h','-6m2','bicyclo[2.2.2]octane','','0','0','0'] -,['boxmoq','S6','-3','bis(9-ane-S3)copper(II)','calculate hydrogen','10.1021/ic00144a014','boxmoq','bis(1,4,7-trithiacyclononane) copper(II)'] -,['pefqum','D6','622','bis(benzene)chromium','','10.1002/(SICI)1521-3773(19980904)37:16<2240::AID-ANIE2240>3.3.CO;2-3','pefqum','bis(η6-benzene)-chromium'] -,['cyocth','D8h','8/m2/m2/m','bis(cot)thorium(IV)','','10.1021/ic50111a034','cyocth','bis(cyclooctatetraenyl)thorium(IV)'] -,['dthcud','S4','-4','bis(dth)copper(I)','calculate hydrogen','10.1021/ic50215a032','dthcud','bis(2,5-dithiahexane)copper(I)'] -,['b(oh)3','C3h','-6','boric acid','','0','0','0'] -,['ziggut','C2v','2m','bromobenzene','AROMATIC','10.1021/om400619y','ZIGGUT','tris(Pentafluorophenyl)-aluminium bromobenzene solvate'] -,['c60','Ih','Ih','buckyball','','0','0','0'] -,['coronene','D6h','6/m2/m2/m','coronene','AROMATIC','0','0','0'] -,['cubane','Oh','m-3m','cubane','','10.1021/ja01072a069','cubane','cubane'] -,['cyclobutane','D4h','4/m2/m2/m','cyclobutane','','10.1021/ja00046a012','ZZZWEO02','cyclobutane'] -,['cyclohexane_boat','C2v','2m','cyclohexane (boat)','','0','0','0'] -,['cyclohexane_chair','D3d','-32/m','cyclohexane (chair)','','0','0','0'] -,['cyclohexane-halfchair','C2','2','cyclohexane (half-chair)','','','',''] -,['cyclohexane-twistboat','D2','22','cyclohexane (twist-boat)','','','',''] -,['cyclohexane_brcl','Ci','-1','cyclohexane-Br2Cl2','','0','0','0'] -,['cyclooctatetraene','D2d','-42m','cyclooctatetraene','','10.1107/S0108270188005840','zzzsae01','cyclooctatetraene'] -,['qaqzud','C6h','6/m','cyclophane','','10.1016/S0040-4039(00)01384-8','qaqzud','[36](1,2,3,4,5,6)cyclophane'] -,['cyclopropane','D3h','-6m2','cyclopropane','','0','0','0'] -,['diamantane','D3d','-32/m','diamantane','','0','0','pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane'] -,['n2f2','C2h','2/m','difluorodiazene','connect {_N} {_N} double modify','0','0','0'] -,['n2o4','D2h','2/m2/m2/m','dinitrogen tetroxide','','0','0','0'] -,['b12h122-','Ih','Ih','dodecaborate','','0','0','0'] -,['dodecahedrane','Ih','Ih','dodecahedrane','','10.1016/S0040-4020(97)00345-1','dopsik01','undecacyclo(9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17)icosane'] -,['buehl','O','432','dodeka(ethylene)octamine','','10.1002/chem.201002997','0','dodeka(ethylene)octamine'] -,['ethane-e','D3h','-6m2','ethane (eclipsed)','','0','0','ethane-eclipsed'] -,['ethane-s','D3d','-32/m','ethane (staggered)','','0','0','0'] -,['c2h2br2cl2','Ci','-1','ethane-Br2Cl2','','0','0','0'] -,['c2h2clbr','Cs','-2','1-bromo-2-chloroethene','','0','0','0'] -,['ferrocene-e','D5h','(-10)m2','ferrocene (eclipsed)','','0','0','0'] -,['ferrocene','D5d','-52/m','ferrocene (staggered)','','0','0','0'] -,['feroce18','D5','52','ferrocene (twisted)','','0','0','0'] -,['cuttug','C6v','6mm','gallium(n6-C6Me6)','','0','cuttug','(hexamethylbenzene)gallium(I)'] -,['genfag','C6h','6/m','hexakis(Me2N)benzene','','10.1021/jo00249a016','genfag','hexakis(dimethylamino)benzene'] -,['n2h4','C2','2','hydrazine','','0','0','0'] -,['h2o2','C2','2','hydrogen peroxide','','0','0','0'] -,['methane','Td','-43m','methane','','0','0','0'] -,['neopentane','Td','-43m','neopentane','','0','0','0'] -,['posner','S6','-3','posner complex core',' delete _Ca and not @31','10.1021/cg400498j','0','bis(1,4,7-trithiacyclononane) copper(II)'] -,['sf6','Oh','m-3m','sulfur hexafluoride','','0','0','0'] -,['webqax','C2v','2m','sulfur tetrafluoride','','10.1039/c2cc34578a','WEBQAX','N,N-Diethylethanamine tetrafluoro-λ4-sulfane'] -,['s8','D4d','-82m','sulfur','','10.1107/S0108270187088152','furhuv','cyclo(octasulfur)'] -,['sukgua','C4','4','tetra-aza copper(II)','calculate hydrogens;delete _H and connected(_O)','10.1021/ic00060a013','sukgua','aqua-(1,4,7,10-tetramethyl-1,4,7,10-tetra-azacyclododecane)-copper(ii)'] -,['hufjoh','C4h','4/m','tetraazidocopper(II)','','10.1023/A:1007195015645','hufjoh','tetraazidocuprate(II)'] -,['powell1','S4','-4','tetrabromoneopentane','','10.1016/0022-2860(86)80142-9','ZZZHZM01','2,2-di(bromomethyl)-1,3-dibromopropane'] -,['powell2','D2d','-42m','tetrabromoneopentane','','10.1016/0022-2860(86)80142-9','ZZZHZM01','2,2-di(bromomethyl)-1,3-dibromopropane'] -,['ptcl4','D4h','4/m2/m2/m','tetrachloroplatinate','','0','0','0'] -,['me4-cot','S4','-4','1,3,5,7-tetramethylcyclooctatetraene','','10.1021/j100727a047','tmcott','1,3,5,7-tetramethylcycloocta-cis,cis,cis,cis-1,3,5,7-tetraene'] -,['fopcao','D4','422','1,4,7,10-tetrathiacyclododecane','','10.1021/ja00248a031','fopcao','tetrathia-12-crown-4 (1,4,7,10-Tetrathiacyclododecane)'] -,['t-dimer','C2','2','titanium dimer','rotate branch @8 @11 180','','',''] -,['triflate','C3v','3m','triflate ion','','0','0','0'] -,['ptrphe05','C3','3','triphenylphosphine','connect {_C} {_C} aromatic modify;calculate aromatic','10.1107/S0108270100000433','PTRPHE05','0'] -,['fe-oxalato','D3','32','tris(oxalato)iron(III)','','0','gexqop','tris(oxalato)iron(III)'] -,['twistane','D2','22','twistane','','0','0','0'] -,['b11h13','C5v','5m','undecaborate ion','','0','0','0'] -,['water','C2v','2m','water','','0','0','0'] - -] - - -/* -Models=[['name','pointGroup','label','special','doi','csd','fullName']// models.js -,['p_tetrahedron','Td','tetrahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_cube','Oh','cube shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_cubeoctahedron','Oh','cubeoctahedron shape','{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_octahedron','Oh','octahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_icosahedron','Ih','icosahedron shape','modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_dodecahedron','Ih','dodecahedron shape','{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};spacefill off;wireframe off','0','0','0'] -,['p_snub_dodecahedron','I','snub dodecahedron shape','wireframe -0.1;{*}.element="F";modelkit add "C" {0 0 0};polyhedra {_C} to {!_C};connect 1.45 2.0 {*} {*} single color red;connect 1.49 1.6 {*} {*} single color blue;connect 1.49 1.53 {*} {*} single color grey;','0','0','0'] -,['cis-co-en2-cl2','C2','cis-[Co(en)2Cl2]+','','0','0','cis-dichloro-bis(ethylenediamine)-cobalt(III)'] -,['wemsud','D2','(\u03b4,\u03b4)-trans-[Co(en)2Cl2]+','','10.1016/j.molstruc.2006.02.002','WEMSUD','trans-bis(Ethylenediamine)-dichloro-cobalt(III)'] -,['trans-co-en2-cl2','C2h','(\u03b4,\u03b3)-trans-[Co(en)2Cl2]+','','10.1016/j.molstruc.2005.10.038','LEHHOW','trans-dichloro-bis(ethylenediamine)-cobalt(III) azide'] -,['dce_11','C2v','1,1-dichlorethene','','0','0','0'] -,['sofwiv','C2v','1,2-dibromobenzene','AROMATIC','10.1107/S2052520614011445','SOFWIV01','1,2-dibromobenzene'] -,['dce_cis','C2v','cis-1,2-dichlorethene','','0','0','0'] -,['dce_trans','C2h','trans-1,2-dichloroethene','','0','0','0'] -,['1-4-dibromobenzene','D2h','1,4-dibromobenzene','AROMATIC','0','0','0'] -,['12-crown-4','S4','12-crown-4','','10.1021/jp050133c','0','12-crown-4'] -,['18-crown-6','S6','18-crown-6','','10.1021/jp050133c','0','18-crown-6'] -,['trans-cyclooctene','C2','trans-cyclooctene','','0','0','trans-cyclooctene'] -,['ozihel','D3h','closo-[Ge9]2-','','10.1002/ejic.201100447','OZIHEL','bis((4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-potassium) nonagermanide'] -,['yihqow','C4v','nido-[Ge9]4-','','10.1002/zaac.200700112','YIHQOW','tetrakis(cesium) nonagermanide ethylenediamine'] -,['bh3','D3h','BH3','','0','0','0'] -,['brf5','C4v','BrF5','','0','0','0'] -,['xowdui','T','C60F36','color {smarts("c")} blue','10.1039/B205286P','XOWDUI','HexatriacontafluoroC60fullerene toluene solvate'] -,['soqtoh','C5v','Cp*NiNO','','10.1021/ic9713644','SOQTOH01','Nitrosyl-(h^5^-pentamethyl-cyclopentadienyl)-nickel'] -,['pf5','D3h','PF5','','10.1002/zaac.19875450204','0','phosphorus pentafluoride'] -,['s4n4','D2d','S4N4','','10.1021/ic50186a072','0','S4N4'] -,['avezac','T','[Ca(THF)6]2+','','10.1021/om0341350','avezac','hexakis(tetrahydrofuran)calcium'] -,['bignou01','S6','[Co(hexacyclen)]3+','calculate hydrogen','10.1107/S0108768192002714','BIGNOU01','meso-(1,4,7,10,13,16-Hexa-azacyclo-octadecane)-cobalt(iii) trichloride'] -,['co-4-cp-4','S4','[Co4(Cp)4] cluster','','0','0','0'] -,['cr-co-6','Oh','[Cr(CO)6]','','10.1107/S0365110X67004153','fohcou','hexacarbonyl chromium'] -,['sukfej01','D3d','[Cr(hexacyclen)]3+','calculate hydrogen','10.1021/ic00102a601','SUKFEJ01','(1,4,7,10,13,16-Hexa-azacyclo-octadecane)-chromium(iii) tribromide'] -,['fe-c5h5n-6','Th','[Fe(C5H5N)6]2+','','10.1021/ja00973a018','pyfefe','hexapyridine iron(II)'] -,['venteo','C5','[Fe(Me5-Cp)(P5)]','','10.1002/anie.200601546','VENTEO','1,2,3,4,5-pentamethyl-1′,2′,3′,4′,5′-pentaphosphaferrocene'] -,['qemhul','T','[Ga4L6] cluster','','10.1002/1521-3773(20010105)40:1<157::AID-ANIE157>3.3.CO;2-W','qemhul','hexakis(μ3-1,5-bis(2,3-dioxybenzamido)naphthalene)-tetra-gallium(III)'] -,['zoswej','C4v','[MnCl(CO)5]','','10.1039/J19710001559','ZOSWEJ','Chloro-pentacarbonyl-manganese'] -,['mo6cl14','Oh','[Mo6Cl8Cl6]2-','','0','0','0'] -,['duglew','D4d','[Os2Cl8]2-','','10.1021/ja00276a024','duglew','bis(tetrachloro-osmium(III))'] -,['yedceq','C2v','[OsCl2(CO)4] (cis)','','10.1016/j.ica.2005.06.005','YEDCEQ','cis-Dichloro-tetracarbonyl-osmium'] -,['yefyoy','D4h','[OsCl2(CO)4] (trans)','','10.1016/j.ica.2005.06.005','YEFYOY','trans-Dichloro-tetracarbonyl-osmium'] -,['penjoh','C3v','[OsCl3(CO)3]- (fac)','','0','PENJOH','fac-Potassium trichloro-tricarbonyl-osmium(ii)'] -,['penjoh-mer','C2v','[OsCl3(CO)3]- (mer)','','0','0','fac-Potassium trichloro-tricarbonyl-osmium(ii)'] -,['yuhric','C3v','[OsCl3F3]2- (fac)','color {_Cl} darkgreen','10.1107/S0108270194015015','YUHRIC','fac-N,N\'-Methylenedipyridinium trichloro-trifluoro-osmate(iv)'] -,['yuhroi','C2v','[OsCl3F3]2- (mer)','color {_Cl} darkgreen','10.1107/S0108270194015015','YUHROI','mer-N,N\'-Methylenedipyridinium trichloro-trifluoro-osmate(iv)'] -,['zaxluf','D4h','[Re2Cl8]2-','','10.1016/0020-1693(95)04503-2','ZAXLUF','octachloro-di-rhenium'] -,['ocmsio','Oh','[Si8O12(CH3)8]','','10.1107/S0108270189000326','ocmsio','octamethylpentacyclo(9.5.1.13,9.15,15.17,13)octasiloxane'] -,['gobtas','Th','[Th(NO3)6]2-','','10.1107/S0108270188008674','gobtas','hexakis(nitrato-O,O′)-thorium(IV)'] -,['licniu','O','[V6P8O24]-core','','10.1002/zaac.200800372','LICNIU01','octakis(μ3-t-butylphosphonato)-hexaoxo-penta-vanadium(v)-vanadium(iv)'] -,['pecmoz','D4d','[W(CN)8]2-','','10.1039/dt9930000885','pecmoz','octacyanotungstate(IV)'] -,['nelmum','D5','[YbI2(THF)5]','','10.1107/S1600536801011254','nelmum','trans-diiodopentakis(tetrahydrofuran)ytterbium(III)'] -,['adamantane','Td','adamantane','','10.1107/S0365110X65001755','adaman08','tricyclo(3.3.1.1)decane'] -,['allene','D2d','allene','','0','0','0'] -,['cyclodexa','C6','alpha-cyclodextrin','','0','0','0'] -,['ammonia','C3v','ammonia','','0','0','0'] -,['benzene','D6h','benzene','AROMATIC','0','0','0'] -,['bzofox','C3h','benzotrifuroxane','connect {_N} {_C} double modify','10.1107/S0365110X6600080X','bzofox','benzotrifuroxan (hexanitrosobenzene)'] -,['222-octane','D3h','bicyclo[2.2.2]octane','','0','0','0'] -,['boxmoq','S6','bis(9-ane-S3)copper(II)','calculate hydrogen','10.1021/ic00144a014','boxmoq','bis(1,4,7-trithiacyclononane) copper(II)'] -,['pefqum','D6','bis(benzene)chromium','','10.1002/(SICI)1521-3773(19980904)37:16<2240::AID-ANIE2240>3.3.CO;2-3','pefqum','bis(η6-benzene)-chromium'] -,['cyocth','D8h','bis(cot)thorium(IV)','','10.1021/ic50111a034','cyocth','bis(cyclooctatetraenyl)thorium(IV)'] -,['dthcud','S4','bis(dth)copper(I)','calculate hydrogen','10.1021/ic50215a032','dthcud','bis(2,5-dithiahexane)copper(I)'] -,['b(oh)3','C3h','boric acid','','0','0','0'] -,['ziggut','C2v','bromobenzene','AROMATIC','10.1021/om400619y','ZIGGUT','tris(Pentafluorophenyl)-aluminium bromobenzene solvate'] -,['c60','Ih','buckyball','','0','0','0'] -,['coronene','D6h','coronene','AROMATIC','0','0','0'] -,['cubane','Oh','cubane','','10.1021/ja01072a069','cubane','cubane'] -,['cyclobutane','D4h','cyclobutane','','10.1021/ja00046a012','ZZZWEO02','cyclobutane'] -,['cyclohexane_boat','C2v','cyclohexane (boat)','','0','0','0'] -,['cyclohexane_chair','D3d','cyclohexane (chair)','','0','0','0'] -,['cyclohexane-halfchair','C2','cyclohexane (half-chair)','','','',''] -,['cyclohexane-twistboat','D2','cyclohexane (twist-boat)','','','',''] -,['cyclohexane_brcl','Ci','cyclohexane-Br2Cl2','','0','0','0'] -,['cyclooctatetraene','D2d','cyclooctatetraene','','10.1107/S0108270188005840','zzzsae01','cyclooctatetraene'] -,['qaqzud','C6h','cyclophane','','10.1016/S0040-4039(00)01384-8','qaqzud','[36](1,2,3,4,5,6)cyclophane'] -,['cyclopropane','D3h','cyclopropane','','0','0','0'] -,['diamantane','D3d','diamantane','','0','0','pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane'] -,['n2f2','C2h','difluorodiazene','connect {_N} {_N} double modify','0','0','0'] -,['n2o4','D2h','dinitrogen tetroxide','','0','0','0'] -,['b12h122-','Ih','dodecaborate','','0','0','0'] -,['dodecahedrane','Ih','dodecahedrane','','10.1016/S0040-4020(97)00345-1','dopsik01','undecacyclo(9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17)icosane'] -,['buehl','O','dodeka(ethylene)octamine','','10.1002/chem.201002997','0','dodeka(ethylene)octamine'] -,['ethane-e','D3h','ethane (eclipsed)','','0','0','ethane-eclipsed'] -,['ethane-s','D3d','ethane (staggered)','','0','0','0'] -,['c2h2br2cl2','Ci','ethane-Br2Cl2','','0','0','0'] -,['c2h2clbr','Cs','1-bromo-2-chloroethene','','0','0','0'] -,['ferrocene-e','D5h','ferrocene (eclipsed)','','0','0','0'] -,['ferrocene','D5d','ferrocene (staggered)','','0','0','0'] -,['feroce18','D5','ferrocene (twisted)','','0','0','0'] -,['cuttug','C6v','gallium(n6-C6Me6)','','0','cuttug','(hexamethylbenzene)gallium(I)'] -,['genfag','C6h','hexakis(Me2N)benzene','','10.1021/jo00249a016','genfag','hexakis(dimethylamino)benzene'] -,['n2h4','C2','hydrazine','','0','0','0'] -,['h2o2','C2','hydrogen peroxide','','0','0','0'] -,['methane','Td','methane','','0','0','0'] -,['neopentane','Td','neopentane','','0','0','0'] -,['posner','S6','posner complex core',' delete _Ca and not @31','10.1021/cg400498j','0','bis(1,4,7-trithiacyclononane) copper(II)'] -,['sf6','Oh','sulfur hexafluoride','','0','0','0'] -,['webqax','C2v','sulfur tetrafluoride','','10.1039/c2cc34578a','WEBQAX','N,N-Diethylethanamine tetrafluoro-λ4-sulfane'] -,['s8','D4d','sulfur','','10.1107/S0108270187088152','furhuv','cyclo(octasulfur)'] -,['sukgua','C4','tetra-aza copper(II)','calculate hydrogens;delete _H and connected(_O)','10.1021/ic00060a013','sukgua','aqua-(1,4,7,10-tetramethyl-1,4,7,10-tetra-azacyclododecane)-copper(ii)'] -,['hufjoh','C4h','tetraazidocopper(II)','','10.1023/A:1007195015645','hufjoh','tetraazidocuprate(II)'] -,['powell1','S4','tetrabromoneopentane','','10.1016/0022-2860(86)80142-9','ZZZHZM01','2,2-di(bromomethyl)-1,3-dibromopropane'] -,['powell2','D2d','tetrabromoneopentane','','10.1016/0022-2860(86)80142-9','ZZZHZM01','2,2-di(bromomethyl)-1,3-dibromopropane'] -,['ptcl4','D4h','tetrachloroplatinate','','0','0','0'] -,['me4-cot','S4','1,3,5,7-tetramethylcyclooctatetraene','','10.1021/j100727a047','tmcott','1,3,5,7-tetramethylcycloocta-cis,cis,cis,cis-1,3,5,7-tetraene'] -,['fopcao','D4','1,4,7,10-tetrathiacyclododecane','','10.1021/ja00248a031','fopcao','tetrathia-12-crown-4 (1,4,7,10-Tetrathiacyclododecane)'] -,['t-dimer','C2','titanium dimer','rotate branch @8 @11 180','','',''] -,['triflate','C3v','triflate ion','','0','0','0'] -,['ptrphe05','C3','triphenylphosphine','connect {_C} {_C} aromatic modify;calculate aromatic','10.1107/S0108270100000433','PTRPHE05','0'] -,['fe-oxalato','D3','tris(oxalato)iron(III)','','0','gexqop','tris(oxalato)iron(III)'] -,['twistane','D2','twistane','','0','0','0'] -,['b11h13','C5v','undecaborate ion','','0','0','0'] -,['water','C2v','water','','0','0','0'] - -] -*/ diff --git a/legacy/jpge/mol/1-4-dibromobenzene.mol b/legacy/jpge/mol/1-4-dibromobenzene.mol deleted file mode 100644 index defc14b..0000000 --- a/legacy/jpge/mol/1-4-dibromobenzene.mol +++ /dev/null @@ -1,29 +0,0 @@ -c:/temp/sym/json/1-4-dibromobenzene.json -__Jmol-15_08012216143D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:11}) - 12 12 0 0 0 0 999 V2000 - 0.0000 -1.3956 0.0000 C 0 0 0 0 0 0 - 1.2098 -0.6976 0.0000 C 0 0 0 0 0 0 - -1.2098 -0.6976 0.0000 C 0 0 0 0 0 0 - 1.2098 0.6976 0.0000 C 0 0 0 0 0 0 - -1.2098 0.6975 0.0000 C 0 0 0 0 0 0 - 0.0000 1.3956 0.0000 C 0 0 0 0 0 0 - 0.0000 -3.2662 0.0000 Br 0 0 0 0 0 0 - 2.1443 -1.2383 0.0000 H 0 0 0 0 0 0 - -2.1443 -1.2383 0.0000 H 0 0 0 0 0 0 - 2.1443 1.2383 0.0000 H 0 0 0 0 0 0 - -2.1443 1.2383 0.0000 H 0 0 0 0 0 0 - 0.0000 3.2662 0.0000 Br 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 1 7 1 0 0 0 - 2 4 1 0 0 0 - 2 8 1 0 0 0 - 3 5 1 0 0 0 - 3 9 1 0 0 0 - 4 6 1 0 0 0 - 4 10 1 0 0 0 - 5 6 1 0 0 0 - 5 11 1 0 0 0 - 6 12 1 0 0 0 -M END diff --git a/legacy/jpge/mol/12-crown-4.mol b/legacy/jpge/mol/12-crown-4.mol deleted file mode 100644 index 7dac5d1..0000000 --- a/legacy/jpge/mol/12-crown-4.mol +++ /dev/null @@ -1,61 +0,0 @@ -c:/temp/sym/json/12-crown-4.json -__Jmol-15_08012216143D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:27}) - 28 28 0 0 0 0 999 V2000 - -2.0369 -0.2089 0.6983 C 0 0 1 0 0 0 - -1.6685 -1.6857 0.7559 C 0 0 1 0 0 0 - -0.2673 -1.9255 0.6468 O 0 0 0 0 0 0 - 0.2089 -2.0369 -0.6983 C 0 0 2 0 0 0 - 1.6857 -1.6685 -0.7559 C 0 0 2 0 0 0 - 1.9255 -0.2673 -0.6468 O 0 0 0 0 0 0 - 2.0369 0.2089 0.6983 C 0 0 2 0 0 0 - 1.6685 1.6857 0.7559 C 0 0 1 0 0 0 - 0.2673 1.9255 0.6468 O 0 0 0 0 0 0 - -0.2089 2.0369 -0.6983 C 0 0 2 0 0 0 - -1.6857 1.6685 -0.7559 C 0 0 1 0 0 0 - -1.9255 0.2673 -0.6468 O 0 0 0 0 0 0 - -3.0807 -0.0872 1.0649 H 0 0 0 0 0 0 - -1.3600 0.3507 1.3657 H 0 0 0 0 0 0 - -1.9751 -2.0724 1.7440 H 0 0 0 0 0 0 - -2.2348 -2.2466 -0.0148 H 0 0 0 0 0 0 - -0.3507 -1.3600 -1.3657 H 0 0 0 0 0 0 - 0.0872 -3.0807 -1.0649 H 0 0 0 0 0 0 - 2.0724 -1.9751 -1.7440 H 0 0 0 0 0 0 - 2.2466 -2.2348 0.0148 H 0 0 0 0 0 0 - 3.0807 0.0872 1.0649 H 0 0 0 0 0 0 - 1.3600 -0.3507 1.3657 H 0 0 0 0 0 0 - 1.9751 2.0724 1.7440 H 0 0 0 0 0 0 - 2.2348 2.2466 -0.0148 H 0 0 0 0 0 0 - 0.3507 1.3600 -1.3657 H 0 0 0 0 0 0 - -0.0872 3.0807 -1.0649 H 0 0 0 0 0 0 - -2.2466 2.2348 0.0148 H 0 0 0 0 0 0 - -2.0724 1.9751 -1.7440 H 0 0 0 0 0 0 - 28 11 1 0 0 0 - 27 11 1 0 0 0 - 22 7 1 0 0 0 - 18 4 1 0 0 0 - 17 4 1 0 0 0 - 16 2 1 0 0 0 - 15 2 1 0 0 0 - 13 1 1 0 0 0 - 12 11 1 0 0 0 - 11 10 1 0 0 0 - 10 25 1 0 0 0 - 10 9 1 0 0 0 - 10 26 1 0 0 0 - 9 8 1 0 0 0 - 8 7 1 0 0 0 - 8 24 1 0 0 0 - 8 23 1 0 0 0 - 7 21 1 0 0 0 - 6 7 1 0 0 0 - 5 19 1 0 0 0 - 5 6 1 0 0 0 - 5 20 1 0 0 0 - 4 5 1 0 0 0 - 3 4 1 0 0 0 - 2 3 1 0 0 0 - 1 2 1 0 0 0 - 1 12 1 0 0 0 - 1 14 1 0 0 0 -M END diff --git a/legacy/jpge/mol/18-crown-6.mol b/legacy/jpge/mol/18-crown-6.mol deleted file mode 100644 index 847863a..0000000 --- a/legacy/jpge/mol/18-crown-6.mol +++ /dev/null @@ -1,89 +0,0 @@ -c:/temp/sym/json/18-crown-6.json -__Jmol-15_08012216143D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:41}) - 42 42 0 0 0 0 999 V2000 - 1.5257 2.3502 -0.7360 C 0 0 1 0 0 0 - 2.8461 1.6069 -0.8850 C 0 0 2 0 0 0 - 2.7848 0.2048 -0.6480 O 0 0 0 0 0 0 - 2.7982 -0.1461 0.7360 C 0 0 2 0 0 0 - 2.8147 -1.6614 0.8850 C 0 0 2 0 0 0 - 1.5698 -2.3093 0.6480 O 0 0 0 0 0 0 - 1.2725 -2.4964 -0.7360 C 0 0 2 0 0 0 - -0.0314 -3.2683 -0.8850 C 0 0 2 0 0 0 - -1.2150 -2.5141 -0.6480 O 0 0 0 0 0 0 - -1.5257 -2.3502 0.7360 C 0 0 2 0 0 0 - -2.8461 -1.6069 0.8850 C 0 0 2 0 0 0 - -2.7848 -0.2048 0.6480 O 0 0 0 0 0 0 - -2.7982 0.1461 -0.7360 C 0 0 2 0 0 0 - -2.8147 1.6614 -0.8850 C 0 0 2 0 0 0 - -1.5698 2.3093 -0.6480 O 0 0 0 0 0 0 - -1.2725 2.4964 0.7360 C 0 0 2 0 0 0 - 0.0314 3.2683 0.8850 C 0 0 2 0 0 0 - 1.2150 2.5141 0.6480 O 0 0 0 0 0 0 - 1.6338 3.3465 -1.2220 H 0 0 0 0 0 0 - 0.7218 1.8072 -1.2650 H 0 0 0 0 0 0 - 3.6079 2.0831 -0.2320 H 0 0 0 0 0 0 - 3.1752 1.7203 -1.9330 H 0 0 0 0 0 0 - 1.9260 0.2785 1.2650 H 0 0 0 0 0 0 - 3.7150 0.2584 1.2220 H 0 0 0 0 0 0 - 3.0774 -1.8896 1.9330 H 0 0 0 0 0 0 - 3.6080 -2.0830 0.2320 H 0 0 0 0 0 0 - 2.0813 -3.0881 -1.2220 H 0 0 0 0 0 0 - 1.2042 -1.5287 -1.2650 H 0 0 0 0 0 0 - 0.0000 -4.1661 -0.2320 H 0 0 0 0 0 0 - -0.0977 -3.6099 -1.9330 H 0 0 0 0 0 0 - -0.7218 -1.8072 1.2650 H 0 0 0 0 0 0 - -1.6338 -3.3465 1.2220 H 0 0 0 0 0 0 - -3.1752 -1.7203 1.9330 H 0 0 0 0 0 0 - -3.6079 -2.0831 0.2320 H 0 0 0 0 0 0 - -3.7150 -0.2584 -1.2220 H 0 0 0 0 0 0 - -1.9260 -0.2785 -1.2650 H 0 0 0 0 0 0 - -3.6080 2.0830 -0.2320 H 0 0 0 0 0 0 - -3.0774 1.8896 -1.9330 H 0 0 0 0 0 0 - -1.2042 1.5287 1.2650 H 0 0 0 0 0 0 - -2.0813 3.0881 1.2220 H 0 0 0 0 0 0 - 0.0977 3.6099 1.9330 H 0 0 0 0 0 0 - 0.0000 4.1661 0.2320 H 0 0 0 0 0 0 - 42 17 1 0 0 0 - 41 17 1 0 0 0 - 40 16 1 0 0 0 - 38 14 1 0 0 0 - 36 13 1 0 0 0 - 31 10 1 0 0 0 - 28 7 1 0 0 0 - 26 5 1 0 0 0 - 24 4 1 0 0 0 - 22 2 1 0 0 0 - 21 2 1 0 0 0 - 19 1 1 0 0 0 - 17 18 1 0 0 0 - 17 16 1 0 0 0 - 16 15 1 0 0 0 - 16 39 1 0 0 0 - 15 14 1 0 0 0 - 14 37 1 0 0 0 - 14 13 1 0 0 0 - 13 35 1 0 0 0 - 13 12 1 0 0 0 - 12 11 1 0 0 0 - 11 34 1 0 0 0 - 11 33 1 0 0 0 - 10 11 1 0 0 0 - 10 32 1 0 0 0 - 9 8 1 0 0 0 - 9 10 1 0 0 0 - 8 30 1 0 0 0 - 8 29 1 0 0 0 - 7 27 1 0 0 0 - 7 8 1 0 0 0 - 6 7 1 0 0 0 - 5 6 1 0 0 0 - 5 25 1 0 0 0 - 4 23 1 0 0 0 - 4 5 1 0 0 0 - 3 4 1 0 0 0 - 2 1 1 0 0 0 - 2 3 1 0 0 0 - 1 20 1 0 0 0 - 1 18 1 0 0 0 -M END diff --git a/legacy/jpge/mol/222-octane.mol b/legacy/jpge/mol/222-octane.mol deleted file mode 100644 index 6381d31..0000000 --- a/legacy/jpge/mol/222-octane.mol +++ /dev/null @@ -1,50 +0,0 @@ -c:/temp/sym/json/222-octane.json -__Jmol-15_08012216153D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:21}) - 22 23 0 0 0 0 999 V2000 - 0.0000 -1.4402 0.7646 C 0 0 2 0 0 0 - 0.0000 0.0000 1.2819 C 0 0 2 0 0 0 - 0.0001 -1.4403 -0.7645 C 0 0 2 0 0 0 - -1.2472 0.7202 0.7646 C 0 0 2 0 0 0 - 1.2474 0.7200 0.7646 C 0 0 2 0 0 0 - 0.0000 0.0000 -1.2819 C 0 0 1 0 0 0 - -1.2473 0.7202 -0.7646 C 0 0 2 0 0 0 - 1.2473 0.7200 -0.7646 C 0 0 2 0 0 0 - -0.8821 -1.9815 1.1567 H 0 0 0 0 0 0 - 0.8818 -1.9816 1.1567 H 0 0 0 0 0 0 - 0.0000 0.0000 2.3959 H 0 0 0 0 0 0 - -0.8820 -1.9815 -1.1567 H 0 0 0 0 0 0 - 0.8818 -1.9816 -1.1566 H 0 0 0 0 0 0 - -1.2750 1.7546 1.1567 H 0 0 0 0 0 0 - -2.1570 0.2271 1.1567 H 0 0 0 0 0 0 - 2.1570 0.2269 1.1567 H 0 0 0 0 0 0 - 1.2752 1.7545 1.1567 H 0 0 0 0 0 0 - 0.0000 0.0000 -2.3960 H 0 0 0 0 0 0 - -1.2751 1.7546 -1.1567 H 0 0 0 0 0 0 - -2.1570 0.2271 -1.1567 H 0 0 0 0 0 0 - 2.1570 0.2269 -1.1567 H 0 0 0 0 0 0 - 1.2753 1.7544 -1.1567 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 1 9 1 0 0 0 - 1 10 1 0 0 0 - 2 4 1 0 0 0 - 2 5 1 0 0 0 - 2 11 1 0 0 0 - 3 6 1 0 0 0 - 3 12 1 0 0 0 - 3 13 1 0 0 0 - 4 7 1 0 0 0 - 4 14 1 0 0 0 - 4 15 1 0 0 0 - 5 8 1 0 0 0 - 5 16 1 0 0 0 - 5 17 1 0 0 0 - 6 7 1 0 0 0 - 6 8 1 0 0 0 - 6 18 1 0 0 0 - 7 19 1 0 0 0 - 7 20 1 0 0 0 - 8 21 1 0 0 0 - 8 22 1 0 0 0 -M END diff --git a/legacy/jpge/mol/adam.mol b/legacy/jpge/mol/adam.mol deleted file mode 100644 index 1ff543e..0000000 --- a/legacy/jpge/mol/adam.mol +++ /dev/null @@ -1,99 +0,0 @@ -c:/temp/sym/json/adam.json -__Jmol-15_08012216153D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:43}) - 44 50 0 0 0 0 999 V2000 - 2.3886 -0.9105 -3.7111 C 0 0 0 0 0 0 - 2.9986 1.5037 0.1514 Cl 0 0 0 0 0 0 - 2.0308 0.1107 -2.7399 N 0 0 0 0 0 0 - -0.0187 -1.1545 -0.6917 O 0 0 0 0 0 0 - 1.6302 0.0000 -0.9298 Ti 0 0 0 0 0 0 - 1.8709 1.4133 -3.3840 C 0 0 0 0 0 0 - -2.9986 -1.5037 0.1514 Cl 0 0 0 0 0 0 - -2.0308 -0.1107 -2.7399 N 0 0 0 0 0 0 - 0.0187 1.1545 -0.6917 O 0 0 0 0 0 0 - -1.6302 0.0000 -0.9298 Ti 0 0 0 0 0 0 - -2.3886 0.9105 -3.7111 C 0 0 0 0 0 0 - -1.8709 -1.4133 -3.3840 C 0 0 0 0 0 0 - 0.2319 -2.5565 -0.5653 C 0 0 0 0 0 0 - -0.2319 2.5565 -0.5653 C 0 0 0 0 0 0 - 2.3706 -1.6521 -0.3923 N 0 0 0 0 0 0 - -2.3706 1.6521 -0.3923 N 0 0 0 0 0 0 - -1.5083 2.6297 0.1995 C 0 0 0 0 0 0 - 1.5083 -2.6297 0.1995 C 0 0 0 0 0 0 - 1.2696 -2.3112 1.6457 C 0 0 0 0 0 0 - -1.2696 2.3112 1.6457 C 0 0 0 0 0 0 - 1.5234 5.1459 3.2984 C 0 0 0 0 0 0 - 1.9936 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H 0 0 0 0 0 0 - 3.5686 -2.4380 -2.4381 H 0 0 0 0 0 0 - 2.4379 3.5687 -2.4381 H 0 0 0 0 0 0 - -3.5686 2.4380 2.4381 H 0 0 0 0 0 0 - 2.4381 2.4380 3.5686 H 0 0 0 0 0 0 - -2.4381 -2.4380 -3.5686 H 0 0 0 0 0 0 - 2.4379 -2.4380 -3.5687 H 0 0 0 0 0 0 - 3.5686 2.4379 -2.4381 H 0 0 0 0 0 0 - -2.4379 2.4380 3.5687 H 0 0 0 0 0 0 - 2.4380 3.5687 2.4379 H 0 0 0 0 0 0 - -2.4380 -3.5687 -2.4379 H 0 0 0 0 0 0 - 1 3 1 0 0 0 - 1 5 1 0 0 0 - 1 19 1 0 0 0 - 1 20 1 0 0 0 - 2 3 1 0 0 0 - 2 4 1 0 0 0 - 2 7 1 0 0 0 - 2 22 1 0 0 0 - 4 12 1 0 0 0 - 5 6 1 0 0 0 - 5 31 1 0 0 0 - 5 32 1 0 0 0 - 7 8 1 0 0 0 - 7 9 1 0 0 0 - 7 10 1 0 0 0 - 11 17 1 0 0 0 - 11 18 1 0 0 0 - 11 21 1 0 0 0 - 11 27 1 0 0 0 - 12 17 1 0 0 0 - 12 26 1 0 0 0 - 12 35 1 0 0 0 - 13 18 1 0 0 0 - 13 22 1 0 0 0 - 13 23 1 0 0 0 - 13 37 1 0 0 0 - 14 19 1 0 0 0 - 14 23 1 0 0 0 - 14 25 1 0 0 0 - 14 33 1 0 0 0 - 15 20 1 0 0 0 - 15 24 1 0 0 0 - 15 26 1 0 0 0 - 15 36 1 0 0 0 - 16 21 1 0 0 0 - 16 24 1 0 0 0 - 16 25 1 0 0 0 - 16 34 1 0 0 0 - 27 28 1 0 0 0 - 27 29 1 0 0 0 - 27 30 1 0 0 0 - 33 38 1 0 0 0 - 33 43 1 0 0 0 - 33 48 1 0 0 0 - 34 39 1 0 0 0 - 34 44 1 0 0 0 - 34 49 1 0 0 0 - 35 40 1 0 0 0 - 35 45 1 0 0 0 - 35 50 1 0 0 0 - 36 41 1 0 0 0 - 36 46 1 0 0 0 - 36 51 1 0 0 0 - 37 42 1 0 0 0 - 37 47 1 0 0 0 - 37 52 1 0 0 0 -M END diff --git a/legacy/jpge/mol/ozihel.mol b/legacy/jpge/mol/ozihel.mol deleted file mode 100644 index 743984d..0000000 --- a/legacy/jpge/mol/ozihel.mol +++ /dev/null @@ -1,35 +0,0 @@ -c:/temp/sym/json/ozihel.json -__Jmol-15_08012216143D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:8}) - 9 21 0 0 0 0 999 V2000 - 1.5825 0.0000 1.3590 Ge 0 0 0 0 0 0 - 1.5825 0.0000 -1.3590 Ge 0 0 0 0 0 0 - 1.2431 2.1531 0.0000 Ge 0 0 1 0 0 0 - -0.7913 -1.3705 1.3590 Ge 0 0 0 0 0 0 - 1.2431 -2.1531 0.0000 Ge 0 0 2 0 0 0 - -0.7913 1.3705 -1.3590 Ge 0 0 0 0 0 0 - -0.7913 1.3705 1.3590 Ge 0 0 0 0 0 0 - -0.7913 -1.3705 -1.3590 Ge 0 0 0 0 0 0 - -2.4862 0.0000 0.0000 Ge 0 0 2 0 0 0 - 9 8 1 0 0 0 - 9 4 1 0 0 0 - 9 7 1 0 0 0 - 8 5 1 0 0 0 - 8 4 1 0 0 0 - 8 2 1 0 0 0 - 7 4 1 0 0 0 - 7 3 1 0 0 0 - 7 1 1 0 0 0 - 6 9 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 6 2 1 0 0 0 - 6 3 1 0 0 0 - 5 1 1 0 0 0 - 4 5 1 0 0 0 - 4 1 1 0 0 0 - 3 2 1 0 0 0 - 3 1 1 0 0 0 - 2 5 1 0 0 0 - 2 1 1 0 0 0 -M END diff --git a/legacy/jpge/mol/p_cube.mol b/legacy/jpge/mol/p_cube.mol deleted file mode 100644 index a344e13..0000000 --- a/legacy/jpge/mol/p_cube.mol +++ /dev/null @@ -1,25 +0,0 @@ -c:/temp/sym/json/p_cube.json -__Jmol-15_08012216153D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:7}) - 8 12 0 0 0 0 999 V2000 - -1.4152 1.4152 -1.4152 H 0 0 0 0 0 0 - -1.4152 -1.4152 -1.4152 H 0 0 0 0 0 0 - 1.4152 -1.4152 -1.4152 H 0 0 0 0 0 0 - 1.4152 1.4152 -1.4152 H 0 0 0 0 0 0 - -1.4152 1.4152 1.4152 H 0 0 0 0 0 0 - 1.4152 1.4152 1.4152 H 0 0 0 0 0 0 - 1.4152 -1.4152 1.4152 H 0 0 0 0 0 0 - -1.4152 -1.4152 1.4152 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 4 1 0 0 0 - 1 5 1 0 0 0 - 2 3 1 0 0 0 - 2 8 1 0 0 0 - 3 4 1 0 0 0 - 3 7 1 0 0 0 - 4 6 1 0 0 0 - 5 6 1 0 0 0 - 5 8 1 0 0 0 - 6 7 1 0 0 0 - 7 8 1 0 0 0 -M END diff --git a/legacy/jpge/mol/p_cubeoctahedron.mol b/legacy/jpge/mol/p_cubeoctahedron.mol deleted file mode 100644 index 9fa4474..0000000 --- a/legacy/jpge/mol/p_cubeoctahedron.mol +++ /dev/null @@ -1,41 +0,0 @@ -c:/temp/sym/json/p_cubeoctahedron.json -__Jmol-15_08012216153D 1 1.00000 0.00000 0 -Jmol version 15.2.66 2021-02-10 09:12 EXTRACT: ({0:11}) - 12 24 0 0 0 0 999 V2000 - 1.0000 0.0000 1.0000 H 0 0 0 0 0 0 - 0.0000 1.0000 1.0000 H 0 0 0 0 0 0 - -1.0000 0.0000 1.0000 H 0 0 0 0 0 0 - 0.0000 -1.0000 1.0000 H 0 0 0 0 0 0 - 1.0000 -1.0000 0.0000 H 0 0 0 0 0 0 - 1.0000 1.0000 0.0000 H 0 0 0 0 0 0 - -1.0000 1.0000 0.0000 H 0 0 0 0 0 0 - -1.0000 -1.0000 0.0000 H 0 0 0 0 0 0 - 0.0000 -1.0000 -1.0000 H 0 0 0 0 0 0 - 1.0000 0.0000 -1.0000 H 0 0 0 0 0 0 - 0.0000 1.0000 -1.0000 H 0 0 0 0 0 0 - -1.0000 0.0000 -1.0000 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 4 1 0 0 0 - 1 5 1 0 0 0 - 1 6 1 0 0 0 - 2 3 1 0 0 0 - 2 6 1 0 0 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But as of jQuery 3.0 (2016), strict mode should be common -// enough that all such attempts are guarded in a try block. -"use strict"; - -var arr = []; - -var getProto = Object.getPrototypeOf; - -var slice = arr.slice; - -var flat = arr.flat ? function( array ) { - return arr.flat.call( array ); -} : function( array ) { - return arr.concat.apply( [], array ); -}; - - -var push = arr.push; - -var indexOf = arr.indexOf; - -var class2type = {}; - -var toString = class2type.toString; - -var hasOwn = class2type.hasOwnProperty; - -var fnToString = hasOwn.toString; - -var ObjectFunctionString = fnToString.call( Object ); - -var support = {}; - -var isFunction = function isFunction( obj ) { - - // Support: Chrome <=57, Firefox <=52 - // In some browsers, typeof returns "function" for HTML elements - // (i.e., `typeof document.createElement( "object" ) === "function"`). - // We don't want to classify *any* DOM node as a function. - // Support: QtWeb <=3.8.5, WebKit <=534.34, wkhtmltopdf tool <=0.12.5 - // Plus for old WebKit, typeof returns "function" for HTML collections - // (e.g., `typeof document.getElementsByTagName("div") === "function"`). (gh-4756) - return typeof obj === "function" && typeof obj.nodeType !== "number" && - typeof obj.item !== "function"; - }; - - -var isWindow = function isWindow( obj ) { - return obj != null && obj === obj.window; - }; - - -var document = window.document; - - - - var preservedScriptAttributes = { - type: true, - src: true, - nonce: true, - noModule: true - }; - - function DOMEval( code, node, doc ) { - doc = doc || document; - - var i, val, - script = doc.createElement( "script" ); - - script.text = code; - if ( node ) { - for ( i in preservedScriptAttributes ) { - - // Support: Firefox 64+, Edge 18+ - // Some browsers don't support the "nonce" property on scripts. - // On the other hand, just using `getAttribute` is not enough as - // the `nonce` attribute is reset to an empty string whenever it - // becomes browsing-context connected. - // See https://github.com/whatwg/html/issues/2369 - // See https://html.spec.whatwg.org/#nonce-attributes - // The `node.getAttribute` check was added for the sake of - // `jQuery.globalEval` so that it can fake a nonce-containing node - // via an object. - val = node[ i ] || node.getAttribute && node.getAttribute( i ); - if ( val ) { - script.setAttribute( i, val ); - } - } - } - doc.head.appendChild( script ).parentNode.removeChild( script ); - } - - -function toType( obj ) { - if ( obj == null ) { - return obj + ""; - } - - // Support: Android <=2.3 only (functionish RegExp) - return typeof obj === "object" || typeof obj === "function" ? - class2type[ toString.call( obj ) ] || "object" : - typeof obj; -} -/* global Symbol */ -// Defining this global in .eslintrc.json would create a danger of using the global -// unguarded in another place, it seems safer to define global only for this module - - - -var version = "3.7.1", - - rhtmlSuffix = /HTML$/i, - - // Define a local copy of jQuery - jQuery = function( selector, context ) { - - // The jQuery object is actually just the init constructor 'enhanced' - // Need init if jQuery is called (just allow error to be thrown if not included) - return new jQuery.fn.init( selector, context ); - }; - -jQuery.fn = jQuery.prototype = { - - // The current version of jQuery being used - jquery: version, - - constructor: jQuery, - - // The default length of a jQuery object is 0 - length: 0, - - toArray: function() { - return slice.call( this ); - }, - - // Get the Nth element in the matched element set OR - // Get the whole matched element set as a clean array - get: function( num ) { - - // Return all the elements in a clean array - if ( num == null ) { - return slice.call( this ); - } - - // Return just the one element from the set - return num < 0 ? this[ num + this.length ] : this[ num ]; - }, - - // Take an array of elements and push it onto the stack - // (returning the new matched element set) - pushStack: function( elems ) { - - // Build a new jQuery matched element set - var ret = jQuery.merge( this.constructor(), elems ); - - // Add the old object onto the stack (as a reference) - ret.prevObject = this; - - // Return the newly-formed element set - return ret; - }, - - // Execute a callback for every element in the matched set. - each: function( callback ) { - return jQuery.each( this, callback ); - }, - - map: function( callback ) { - return this.pushStack( jQuery.map( this, function( elem, i ) { - return callback.call( elem, i, elem ); - } ) ); - }, - - slice: function() { - return this.pushStack( slice.apply( this, arguments ) ); - }, - - first: function() { - return this.eq( 0 ); - }, - - last: function() { - return this.eq( -1 ); - }, - - even: function() { - return this.pushStack( jQuery.grep( this, function( _elem, i ) { - return ( i + 1 ) % 2; - } ) ); - }, - - odd: function() { - return this.pushStack( jQuery.grep( this, function( _elem, i ) { - return i % 2; - } ) ); - }, - - eq: function( i ) { - var len = this.length, - j = +i + ( i < 0 ? len : 0 ); - return this.pushStack( j >= 0 && j < len ? [ this[ j ] ] : [] ); - }, - - end: function() { - return this.prevObject || this.constructor(); - }, - - // For internal use only. - // Behaves like an Array's method, not like a jQuery method. - push: push, - sort: arr.sort, - splice: arr.splice -}; - -jQuery.extend = jQuery.fn.extend = function() { - var options, name, src, copy, copyIsArray, clone, - target = arguments[ 0 ] || {}, - i = 1, - length = arguments.length, - deep = false; - - // Handle a deep copy situation - if ( typeof target === "boolean" ) { - deep = target; - - // Skip the boolean and the target - target = arguments[ i ] || {}; - i++; - } - - // Handle case when target is a string or something (possible in deep copy) - if ( typeof target !== "object" && !isFunction( target ) ) { - target = {}; - } - - // Extend jQuery itself if only one argument is passed - if ( i === length ) { - target = this; - i--; - } - - for ( ; i < length; i++ ) { - - // Only deal with non-null/undefined values - if ( ( options = arguments[ i ] ) != null ) { - - // Extend the base object - for ( name in options ) { - copy = options[ name ]; - - // Prevent Object.prototype pollution - // Prevent never-ending loop - if ( name === "__proto__" || target === copy ) { - continue; - } - - // Recurse if we're merging plain objects or arrays - if ( deep && copy && ( jQuery.isPlainObject( copy ) || - ( copyIsArray = Array.isArray( copy ) ) ) ) { - src = target[ name ]; - - // Ensure proper type for the source value - if ( copyIsArray && !Array.isArray( src ) ) { - clone = []; - } else if ( !copyIsArray && !jQuery.isPlainObject( src ) ) { - clone = {}; - } else { - clone = src; - } - copyIsArray = false; - - // Never move original objects, clone them - target[ name ] = jQuery.extend( deep, clone, copy ); - - // Don't bring in undefined values - } else if ( copy !== undefined ) { - target[ name ] = copy; - } - } - } - } - - // Return the modified object - return target; -}; - -jQuery.extend( { - - // Unique for each copy of jQuery on the page - expando: "jQuery" + ( version + Math.random() ).replace( /\D/g, "" ), - - // Assume jQuery is ready without the ready module - isReady: true, - - error: function( msg ) { - throw new Error( msg ); - }, - - noop: function() {}, - - isPlainObject: function( obj ) { - var proto, Ctor; - - // Detect obvious negatives - // Use toString instead of jQuery.type to catch host objects - if ( !obj || toString.call( obj ) !== "[object Object]" ) { - return false; - } - - proto = getProto( obj ); - - // Objects with no prototype (e.g., `Object.create( null )`) are plain - if ( !proto ) { - return true; - } - - // Objects with prototype are plain iff they were constructed by a global Object function - Ctor = hasOwn.call( proto, "constructor" ) && proto.constructor; - return typeof Ctor === "function" && fnToString.call( Ctor ) === ObjectFunctionString; - }, - - isEmptyObject: function( obj ) { - var name; - - for ( name in obj ) { - return false; - } - return true; - }, - - // Evaluates a script in a provided context; falls back to the global one - // if not specified. - globalEval: function( code, options, doc ) { - DOMEval( code, { nonce: options && options.nonce }, doc ); - }, - - each: function( obj, callback ) { - var length, i = 0; - - if ( isArrayLike( obj ) ) { - length = obj.length; - for ( ; i < length; i++ ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } else { - for ( i in obj ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } - - return obj; - }, - - - // Retrieve the text value of an array of DOM nodes - text: function( elem ) { - var node, - ret = "", - i = 0, - nodeType = elem.nodeType; - - if ( !nodeType ) { - - // If no nodeType, this is expected to be an array - while ( ( node = elem[ i++ ] ) ) { - - // Do not traverse comment nodes - ret += jQuery.text( node ); - } - } - if ( nodeType === 1 || nodeType === 11 ) { - return elem.textContent; - } - if ( nodeType === 9 ) { - return elem.documentElement.textContent; - } - if ( nodeType === 3 || nodeType === 4 ) { - return elem.nodeValue; - } - - // Do not include comment or processing instruction nodes - - return ret; - }, - - // results is for internal usage only - makeArray: function( arr, results ) { - var ret = results || []; - - if ( arr != null ) { - if ( isArrayLike( Object( arr ) ) ) { - jQuery.merge( ret, - typeof arr === "string" ? - [ arr ] : arr - ); - } else { - push.call( ret, arr ); - } - } - - return ret; - }, - - inArray: function( elem, arr, i ) { - return arr == null ? -1 : indexOf.call( arr, elem, i ); - }, - - isXMLDoc: function( elem ) { - var namespace = elem && elem.namespaceURI, - docElem = elem && ( elem.ownerDocument || elem ).documentElement; - - // Assume HTML when documentElement doesn't yet exist, such as inside - // document fragments. - return !rhtmlSuffix.test( namespace || docElem && docElem.nodeName || "HTML" ); - }, - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - merge: function( first, second ) { - var len = +second.length, - j = 0, - i = first.length; - - for ( ; j < len; j++ ) { - first[ i++ ] = second[ j ]; - } - - first.length = i; - - return first; - }, - - grep: function( elems, callback, invert ) { - var callbackInverse, - matches = [], - i = 0, - length = elems.length, - callbackExpect = !invert; - - // Go through the array, only saving the items - // that pass the validator function - for ( ; i < length; i++ ) { - callbackInverse = !callback( elems[ i ], i ); - if ( callbackInverse !== callbackExpect ) { - matches.push( elems[ i ] ); - } - } - - return matches; - }, - - // arg is for internal usage only - map: function( elems, callback, arg ) { - var length, value, - i = 0, - ret = []; - - // Go through the array, translating each of the items to their new values - if ( isArrayLike( elems ) ) { - length = elems.length; - for ( ; i < length; i++ ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - - // Go through every key on the object, - } else { - for ( i in elems ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - } - - // Flatten any nested arrays - return flat( ret ); - }, - - // A global GUID counter for objects - guid: 1, - - // jQuery.support is not used in Core but other projects attach their - // properties to it so it needs to exist. - support: support -} ); - -if ( typeof Symbol === "function" ) { - jQuery.fn[ Symbol.iterator ] = arr[ Symbol.iterator ]; -} - -// Populate the class2type map -jQuery.each( "Boolean Number String Function Array Date RegExp Object Error Symbol".split( " " ), - function( _i, name ) { - class2type[ "[object " + name + "]" ] = name.toLowerCase(); - } ); - -function isArrayLike( obj ) { - - // Support: real iOS 8.2 only (not reproducible in simulator) - // `in` check used to prevent JIT error (gh-2145) - // hasOwn isn't used here due to false negatives - // regarding Nodelist length in IE - var length = !!obj && "length" in obj && obj.length, - type = toType( obj ); - - if ( isFunction( obj ) || isWindow( obj ) ) { - return false; - } - - return type === "array" || length === 0 || - typeof length === "number" && length > 0 && ( length - 1 ) in obj; -} - - -function nodeName( elem, name ) { - - return elem.nodeName && elem.nodeName.toLowerCase() === name.toLowerCase(); - -} -var pop = arr.pop; - - -var sort = arr.sort; - - -var splice = arr.splice; - - -var whitespace = "[\\x20\\t\\r\\n\\f]"; - - -var rtrimCSS = new RegExp( - "^" + whitespace + "+|((?:^|[^\\\\])(?:\\\\.)*)" + whitespace + "+$", - "g" -); - - - - -// Note: an element does not contain itself -jQuery.contains = function( a, b ) { - var bup = b && b.parentNode; - - return a === bup || !!( bup && bup.nodeType === 1 && ( - - // Support: IE 9 - 11+ - // IE doesn't have `contains` on SVG. - a.contains ? - a.contains( bup ) : - a.compareDocumentPosition && a.compareDocumentPosition( bup ) & 16 - ) ); -}; - - - - -// CSS string/identifier serialization -// https://drafts.csswg.org/cssom/#common-serializing-idioms -var rcssescape = /([\0-\x1f\x7f]|^-?\d)|^-$|[^\x80-\uFFFF\w-]/g; - -function fcssescape( ch, asCodePoint ) { - if ( asCodePoint ) { - - // U+0000 NULL becomes U+FFFD REPLACEMENT CHARACTER - if ( ch === "\0" ) { - return "\uFFFD"; - } - - // Control characters and (dependent upon position) numbers get escaped as code points - return ch.slice( 0, -1 ) + "\\" + ch.charCodeAt( ch.length - 1 ).toString( 16 ) + " "; - } - - // Other potentially-special ASCII characters get backslash-escaped - return "\\" + ch; -} - -jQuery.escapeSelector = function( sel ) { - return ( sel + "" ).replace( rcssescape, fcssescape ); -}; - - - - -var preferredDoc = document, - pushNative = push; - -( function() { - -var i, - Expr, - outermostContext, - sortInput, - hasDuplicate, - push = pushNative, - - // Local document vars - document, - documentElement, - documentIsHTML, - rbuggyQSA, - matches, - - // Instance-specific data - expando = jQuery.expando, - dirruns = 0, - done = 0, - classCache = createCache(), - tokenCache = createCache(), - compilerCache = createCache(), - nonnativeSelectorCache = createCache(), - sortOrder = function( a, b ) { - if ( a === b ) { - hasDuplicate = true; - } - return 0; - }, - - booleans = "checked|selected|async|autofocus|autoplay|controls|defer|disabled|hidden|ismap|" + - "loop|multiple|open|readonly|required|scoped", - - // Regular expressions - - // https://www.w3.org/TR/css-syntax-3/#ident-token-diagram - identifier = "(?:\\\\[\\da-fA-F]{1,6}" + whitespace + - "?|\\\\[^\\r\\n\\f]|[\\w-]|[^\0-\\x7f])+", - - // Attribute selectors: https://www.w3.org/TR/selectors/#attribute-selectors - attributes = "\\[" + whitespace + "*(" + identifier + ")(?:" + whitespace + - - // Operator (capture 2) - "*([*^$|!~]?=)" + whitespace + - - // "Attribute values must be CSS identifiers [capture 5] or strings [capture 3 or capture 4]" - "*(?:'((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\"|(" + identifier + "))|)" + - whitespace + "*\\]", - - pseudos = ":(" + identifier + ")(?:\\((" + - - // To reduce the number of selectors needing tokenize in the preFilter, prefer arguments: - // 1. quoted (capture 3; capture 4 or capture 5) - "('((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\")|" + - - // 2. simple (capture 6) - "((?:\\\\.|[^\\\\()[\\]]|" + attributes + ")*)|" + - - // 3. anything else (capture 2) - ".*" + - ")\\)|)", - - // Leading and non-escaped trailing whitespace, capturing some non-whitespace characters preceding the latter - rwhitespace = new RegExp( whitespace + "+", "g" ), - - rcomma = new RegExp( "^" + whitespace + "*," + whitespace + "*" ), - rleadingCombinator = new RegExp( "^" + whitespace + "*([>+~]|" + whitespace + ")" + - whitespace + "*" ), - rdescend = new RegExp( whitespace + "|>" ), - - rpseudo = new RegExp( pseudos ), - ridentifier = new RegExp( "^" + identifier + "$" ), - - matchExpr = { - ID: new RegExp( "^#(" + identifier + ")" ), - CLASS: new RegExp( "^\\.(" + identifier + ")" ), - TAG: new RegExp( "^(" + identifier + "|[*])" ), - ATTR: new RegExp( "^" + attributes ), - PSEUDO: new RegExp( "^" + pseudos ), - CHILD: new RegExp( - "^:(only|first|last|nth|nth-last)-(child|of-type)(?:\\(" + - whitespace + "*(even|odd|(([+-]|)(\\d*)n|)" + whitespace + "*(?:([+-]|)" + - whitespace + "*(\\d+)|))" + whitespace + "*\\)|)", "i" ), - bool: new RegExp( "^(?:" + booleans + ")$", "i" ), - - // For use in libraries implementing .is() - // We use this for POS matching in `select` - needsContext: new RegExp( "^" + whitespace + - "*[>+~]|:(even|odd|eq|gt|lt|nth|first|last)(?:\\(" + whitespace + - "*((?:-\\d)?\\d*)" + whitespace + "*\\)|)(?=[^-]|$)", "i" ) - }, - - rinputs = /^(?:input|select|textarea|button)$/i, - rheader = /^h\d$/i, - - // Easily-parseable/retrievable ID or TAG or CLASS selectors - rquickExpr = /^(?:#([\w-]+)|(\w+)|\.([\w-]+))$/, - - rsibling = /[+~]/, - - // CSS escapes - // https://www.w3.org/TR/CSS21/syndata.html#escaped-characters - runescape = new RegExp( "\\\\[\\da-fA-F]{1,6}" + whitespace + - "?|\\\\([^\\r\\n\\f])", "g" ), - funescape = function( escape, nonHex ) { - var high = "0x" + escape.slice( 1 ) - 0x10000; - - if ( nonHex ) { - - // Strip the backslash prefix from a non-hex escape sequence - return nonHex; - } - - // Replace a hexadecimal escape sequence with the encoded Unicode code point - // Support: IE <=11+ - // For values outside the Basic Multilingual Plane (BMP), manually construct a - // surrogate pair - return high < 0 ? - String.fromCharCode( high + 0x10000 ) : - String.fromCharCode( high >> 10 | 0xD800, high & 0x3FF | 0xDC00 ); - }, - - // Used for iframes; see `setDocument`. - // Support: IE 9 - 11+, Edge 12 - 18+ - // Removing the function wrapper causes a "Permission Denied" - // error in IE/Edge. - unloadHandler = function() { - setDocument(); - }, - - inDisabledFieldset = addCombinator( - function( elem ) { - return elem.disabled === true && nodeName( elem, "fieldset" ); - }, - { dir: "parentNode", next: "legend" } - ); - -// Support: IE <=9 only -// Accessing document.activeElement can throw unexpectedly -// https://bugs.jquery.com/ticket/13393 -function safeActiveElement() { - try { - return document.activeElement; - } catch ( err ) { } -} - -// Optimize for push.apply( _, NodeList ) -try { - push.apply( - ( arr = slice.call( preferredDoc.childNodes ) ), - preferredDoc.childNodes - ); - - // Support: Android <=4.0 - // Detect silently failing push.apply - // eslint-disable-next-line no-unused-expressions - arr[ preferredDoc.childNodes.length ].nodeType; -} catch ( e ) { - push = { - apply: function( target, els ) { - pushNative.apply( target, slice.call( els ) ); - }, - call: function( target ) { - pushNative.apply( target, slice.call( arguments, 1 ) ); - } - }; -} - -function find( selector, context, results, seed ) { - var m, i, elem, nid, match, groups, newSelector, - newContext = context && context.ownerDocument, - - // nodeType defaults to 9, since context defaults to document - nodeType = context ? context.nodeType : 9; - - results = results || []; - - // Return early from calls with invalid selector or context - if ( typeof selector !== "string" || !selector || - nodeType !== 1 && nodeType !== 9 && nodeType !== 11 ) { - - return results; - } - - // Try to shortcut find operations (as opposed to filters) in HTML documents - if ( !seed ) { - setDocument( context ); - context = context || document; - - if ( documentIsHTML ) { - - // If the selector is sufficiently simple, try using a "get*By*" DOM method - // (excepting DocumentFragment context, where the methods don't exist) - if ( nodeType !== 11 && ( match = rquickExpr.exec( selector ) ) ) { - - // ID selector - if ( ( m = match[ 1 ] ) ) { - - // Document context - if ( nodeType === 9 ) { - if ( ( elem = context.getElementById( m ) ) ) { - - // Support: IE 9 only - // getElementById can match elements by name instead of ID - if ( elem.id === m ) { - push.call( results, elem ); - return results; - } - } else { - return results; - } - - // Element context - } else { - - // Support: IE 9 only - // getElementById can match elements by name instead of ID - if ( newContext && ( elem = newContext.getElementById( m ) ) && - find.contains( context, elem ) && - elem.id === m ) { - - push.call( results, elem ); - return results; - } - } - - // Type selector - } else if ( match[ 2 ] ) { - push.apply( results, context.getElementsByTagName( selector ) ); - return results; - - // Class selector - } else if ( ( m = match[ 3 ] ) && context.getElementsByClassName ) { - push.apply( results, context.getElementsByClassName( m ) ); - return results; - } - } - - // Take advantage of querySelectorAll - if ( !nonnativeSelectorCache[ selector + " " ] && - ( !rbuggyQSA || !rbuggyQSA.test( selector ) ) ) { - - newSelector = selector; - newContext = context; - - // qSA considers elements outside a scoping root when evaluating child or - // descendant combinators, which is not what we want. - // In such cases, we work around the behavior by prefixing every selector in the - // list with an ID selector referencing the scope context. - // The technique has to be used as well when a leading combinator is used - // as such selectors are not recognized by querySelectorAll. - // Thanks to Andrew Dupont for this technique. - if ( nodeType === 1 && - ( rdescend.test( selector ) || rleadingCombinator.test( selector ) ) ) { - - // Expand context for sibling selectors - newContext = rsibling.test( selector ) && testContext( context.parentNode ) || - context; - - // We can use :scope instead of the ID hack if the browser - // supports it & if we're not changing the context. - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when - // strict-comparing two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( newContext != context || !support.scope ) { - - // Capture the context ID, setting it first if necessary - if ( ( nid = context.getAttribute( "id" ) ) ) { - nid = jQuery.escapeSelector( nid ); - } else { - context.setAttribute( "id", ( nid = expando ) ); - } - } - - // Prefix every selector in the list - groups = tokenize( selector ); - i = groups.length; - while ( i-- ) { - groups[ i ] = ( nid ? "#" + nid : ":scope" ) + " " + - toSelector( groups[ i ] ); - } - newSelector = groups.join( "," ); - } - - try { - push.apply( results, - newContext.querySelectorAll( newSelector ) - ); - return results; - } catch ( qsaError ) { - nonnativeSelectorCache( selector, true ); - } finally { - if ( nid === expando ) { - context.removeAttribute( "id" ); - } - } - } - } - } - - // All others - return select( selector.replace( rtrimCSS, "$1" ), context, results, seed ); -} - -/** - * Create key-value caches of limited size - * @returns {function(string, object)} Returns the Object data after storing it on itself with - * property name the (space-suffixed) string and (if the cache is larger than Expr.cacheLength) - * deleting the oldest entry - */ -function createCache() { - var keys = []; - - function cache( key, value ) { - - // Use (key + " ") to avoid collision with native prototype properties - // (see https://github.com/jquery/sizzle/issues/157) - if ( keys.push( key + " " ) > Expr.cacheLength ) { - - // Only keep the most recent entries - delete cache[ keys.shift() ]; - } - return ( cache[ key + " " ] = value ); - } - return cache; -} - -/** - * Mark a function for special use by jQuery selector module - * @param {Function} fn The function to mark - */ -function markFunction( fn ) { - fn[ expando ] = true; - return fn; -} - -/** - * Support testing using an element - * @param {Function} fn Passed the created element and returns a boolean result - */ -function assert( fn ) { - var el = document.createElement( "fieldset" ); - - try { - return !!fn( el ); - } catch ( e ) { - return false; - } finally { - - // Remove from its parent by default - if ( el.parentNode ) { - el.parentNode.removeChild( el ); - } - - // release memory in IE - el = null; - } -} - -/** - * Returns a function to use in pseudos for input types - * @param {String} type - */ -function createInputPseudo( type ) { - return function( elem ) { - return nodeName( elem, "input" ) && elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for buttons - * @param {String} type - */ -function createButtonPseudo( type ) { - return function( elem ) { - return ( nodeName( elem, "input" ) || nodeName( elem, "button" ) ) && - elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for :enabled/:disabled - * @param {Boolean} disabled true for :disabled; false for :enabled - */ -function createDisabledPseudo( disabled ) { - - // Known :disabled false positives: fieldset[disabled] > legend:nth-of-type(n+2) :can-disable - return function( elem ) { - - // Only certain elements can match :enabled or :disabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-enabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-disabled - if ( "form" in elem ) { - - // Check for inherited disabledness on relevant non-disabled elements: - // * listed form-associated elements in a disabled fieldset - // https://html.spec.whatwg.org/multipage/forms.html#category-listed - // https://html.spec.whatwg.org/multipage/forms.html#concept-fe-disabled - // * option elements in a disabled optgroup - // https://html.spec.whatwg.org/multipage/forms.html#concept-option-disabled - // All such elements have a "form" property. - if ( elem.parentNode && elem.disabled === false ) { - - // Option elements defer to a parent optgroup if present - if ( "label" in elem ) { - if ( "label" in elem.parentNode ) { - return elem.parentNode.disabled === disabled; - } else { - return elem.disabled === disabled; - } - } - - // Support: IE 6 - 11+ - // Use the isDisabled shortcut property to check for disabled fieldset ancestors - return elem.isDisabled === disabled || - - // Where there is no isDisabled, check manually - elem.isDisabled !== !disabled && - inDisabledFieldset( elem ) === disabled; - } - - return elem.disabled === disabled; - - // Try to winnow out elements that can't be disabled before trusting the disabled property. - // Some victims get caught in our net (label, legend, menu, track), but it shouldn't - // even exist on them, let alone have a boolean value. - } else if ( "label" in elem ) { - return elem.disabled === disabled; - } - - // Remaining elements are neither :enabled nor :disabled - return false; - }; -} - -/** - * Returns a function to use in pseudos for positionals - * @param {Function} fn - */ -function createPositionalPseudo( fn ) { - return markFunction( function( argument ) { - argument = +argument; - return markFunction( function( seed, matches ) { - var j, - matchIndexes = fn( [], seed.length, argument ), - i = matchIndexes.length; - - // Match elements found at the specified indexes - while ( i-- ) { - if ( seed[ ( j = matchIndexes[ i ] ) ] ) { - seed[ j ] = !( matches[ j ] = seed[ j ] ); - } - } - } ); - } ); -} - -/** - * Checks a node for validity as a jQuery selector context - * @param {Element|Object=} context - * @returns {Element|Object|Boolean} The input node if acceptable, otherwise a falsy value - */ -function testContext( context ) { - return context && typeof context.getElementsByTagName !== "undefined" && context; -} - -/** - * Sets document-related variables once based on the current document - * @param {Element|Object} [node] An element or document object to use to set the document - * @returns {Object} Returns the current document - */ -function setDocument( node ) { - var subWindow, - doc = node ? node.ownerDocument || node : preferredDoc; - - // Return early if doc is invalid or already selected - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( doc == document || doc.nodeType !== 9 || !doc.documentElement ) { - return document; - } - - // Update global variables - document = doc; - documentElement = document.documentElement; - documentIsHTML = !jQuery.isXMLDoc( document ); - - // Support: iOS 7 only, IE 9 - 11+ - // Older browsers didn't support unprefixed `matches`. - matches = documentElement.matches || - documentElement.webkitMatchesSelector || - documentElement.msMatchesSelector; - - // Support: IE 9 - 11+, Edge 12 - 18+ - // Accessing iframe documents after unload throws "permission denied" errors - // (see trac-13936). - // Limit the fix to IE & Edge Legacy; despite Edge 15+ implementing `matches`, - // all IE 9+ and Edge Legacy versions implement `msMatchesSelector` as well. - if ( documentElement.msMatchesSelector && - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - preferredDoc != document && - ( subWindow = document.defaultView ) && subWindow.top !== subWindow ) { - - // Support: IE 9 - 11+, Edge 12 - 18+ - subWindow.addEventListener( "unload", unloadHandler ); - } - - // Support: IE <10 - // Check if getElementById returns elements by name - // The broken getElementById methods don't pick up programmatically-set names, - // so use a roundabout getElementsByName test - support.getById = assert( function( el ) { - documentElement.appendChild( el ).id = jQuery.expando; - return !document.getElementsByName || - !document.getElementsByName( jQuery.expando ).length; - } ); - - // Support: IE 9 only - // Check to see if it's possible to do matchesSelector - // on a disconnected node. - support.disconnectedMatch = assert( function( el ) { - return matches.call( el, "*" ); - } ); - - // Support: IE 9 - 11+, Edge 12 - 18+ - // IE/Edge don't support the :scope pseudo-class. - support.scope = assert( function() { - return document.querySelectorAll( ":scope" ); - } ); - - // Support: Chrome 105 - 111 only, Safari 15.4 - 16.3 only - // Make sure the `:has()` argument is parsed unforgivingly. - // We include `*` in the test to detect buggy implementations that are - // _selectively_ forgiving (specifically when the list includes at least - // one valid selector). - // Note that we treat complete lack of support for `:has()` as if it were - // spec-compliant support, which is fine because use of `:has()` in such - // environments will fail in the qSA path and fall back to jQuery traversal - // anyway. - support.cssHas = assert( function() { - try { - document.querySelector( ":has(*,:jqfake)" ); - return false; - } catch ( e ) { - return true; - } - } ); - - // ID filter and find - if ( support.getById ) { - Expr.filter.ID = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - return elem.getAttribute( "id" ) === attrId; - }; - }; - Expr.find.ID = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var elem = context.getElementById( id ); - return elem ? [ elem ] : []; - } - }; - } else { - Expr.filter.ID = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - var node = typeof elem.getAttributeNode !== "undefined" && - elem.getAttributeNode( "id" ); - return node && node.value === attrId; - }; - }; - - // Support: IE 6 - 7 only - // getElementById is not reliable as a find shortcut - Expr.find.ID = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var node, i, elems, - elem = context.getElementById( id ); - - if ( elem ) { - - // Verify the id attribute - node = elem.getAttributeNode( "id" ); - if ( node && node.value === id ) { - return [ elem ]; - } - - // Fall back on getElementsByName - elems = context.getElementsByName( id ); - i = 0; - while ( ( elem = elems[ i++ ] ) ) { - node = elem.getAttributeNode( "id" ); - if ( node && node.value === id ) { - return [ elem ]; - } - } - } - - return []; - } - }; - } - - // Tag - Expr.find.TAG = function( tag, context ) { - if ( typeof context.getElementsByTagName !== "undefined" ) { - return context.getElementsByTagName( tag ); - - // DocumentFragment nodes don't have gEBTN - } else { - return context.querySelectorAll( tag ); - } - }; - - // Class - Expr.find.CLASS = function( className, context ) { - if ( typeof context.getElementsByClassName !== "undefined" && documentIsHTML ) { - return context.getElementsByClassName( className ); - } - }; - - /* QSA/matchesSelector - ---------------------------------------------------------------------- */ - - // QSA and matchesSelector support - - rbuggyQSA = []; - - // Build QSA regex - // Regex strategy adopted from Diego Perini - assert( function( el ) { - - var input; - - documentElement.appendChild( el ).innerHTML = - "" + - ""; - - // Support: iOS <=7 - 8 only - // Boolean attributes and "value" are not treated correctly in some XML documents - if ( !el.querySelectorAll( "[selected]" ).length ) { - rbuggyQSA.push( "\\[" + whitespace + "*(?:value|" + booleans + ")" ); - } - - // Support: iOS <=7 - 8 only - if ( !el.querySelectorAll( "[id~=" + expando + "-]" ).length ) { - rbuggyQSA.push( "~=" ); - } - - // Support: iOS 8 only - // https://bugs.webkit.org/show_bug.cgi?id=136851 - // In-page `selector#id sibling-combinator selector` fails - if ( !el.querySelectorAll( "a#" + expando + "+*" ).length ) { - rbuggyQSA.push( ".#.+[+~]" ); - } - - // Support: Chrome <=105+, Firefox <=104+, Safari <=15.4+ - // In some of the document kinds, these selectors wouldn't work natively. - // This is probably OK but for backwards compatibility we want to maintain - // handling them through jQuery traversal in jQuery 3.x. - if ( !el.querySelectorAll( ":checked" ).length ) { - rbuggyQSA.push( ":checked" ); - } - - // Support: Windows 8 Native Apps - // The type and name attributes are restricted during .innerHTML assignment - input = document.createElement( "input" ); - input.setAttribute( "type", "hidden" ); - el.appendChild( input ).setAttribute( "name", "D" ); - - // Support: IE 9 - 11+ - // IE's :disabled selector does not pick up the children of disabled fieldsets - // Support: Chrome <=105+, Firefox <=104+, Safari <=15.4+ - // In some of the document kinds, these selectors wouldn't work natively. - // This is probably OK but for backwards compatibility we want to maintain - // handling them through jQuery traversal in jQuery 3.x. - documentElement.appendChild( el ).disabled = true; - if ( el.querySelectorAll( ":disabled" ).length !== 2 ) { - rbuggyQSA.push( ":enabled", ":disabled" ); - } - - // Support: IE 11+, Edge 15 - 18+ - // IE 11/Edge don't find elements on a `[name='']` query in some cases. - // Adding a temporary attribute to the document before the selection works - // around the issue. - // Interestingly, IE 10 & older don't seem to have the issue. - input = document.createElement( "input" ); - input.setAttribute( "name", "" ); - el.appendChild( input ); - if ( !el.querySelectorAll( "[name='']" ).length ) { - rbuggyQSA.push( "\\[" + whitespace + "*name" + whitespace + "*=" + - whitespace + "*(?:''|\"\")" ); - } - } ); - - if ( !support.cssHas ) { - - // Support: Chrome 105 - 110+, Safari 15.4 - 16.3+ - // Our regular `try-catch` mechanism fails to detect natively-unsupported - // pseudo-classes inside `:has()` (such as `:has(:contains("Foo"))`) - // in browsers that parse the `:has()` argument as a forgiving selector list. - // https://drafts.csswg.org/selectors/#relational now requires the argument - // to be parsed unforgivingly, but browsers have not yet fully adjusted. - rbuggyQSA.push( ":has" ); - } - - rbuggyQSA = rbuggyQSA.length && new RegExp( rbuggyQSA.join( "|" ) ); - - /* Sorting - ---------------------------------------------------------------------- */ - - // Document order sorting - sortOrder = function( a, b ) { - - // Flag for duplicate removal - if ( a === b ) { - hasDuplicate = true; - return 0; - } - - // Sort on method existence if only one input has compareDocumentPosition - var compare = !a.compareDocumentPosition - !b.compareDocumentPosition; - if ( compare ) { - return compare; - } - - // Calculate position if both inputs belong to the same document - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - compare = ( a.ownerDocument || a ) == ( b.ownerDocument || b ) ? - a.compareDocumentPosition( b ) : - - // Otherwise we know they are disconnected - 1; - - // Disconnected nodes - if ( compare & 1 || - ( !support.sortDetached && b.compareDocumentPosition( a ) === compare ) ) { - - // Choose the first element that is related to our preferred document - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( a === document || a.ownerDocument == preferredDoc && - find.contains( preferredDoc, a ) ) { - return -1; - } - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( b === document || b.ownerDocument == preferredDoc && - find.contains( preferredDoc, b ) ) { - return 1; - } - - // Maintain original order - return sortInput ? - ( indexOf.call( sortInput, a ) - indexOf.call( sortInput, b ) ) : - 0; - } - - return compare & 4 ? -1 : 1; - }; - - return document; -} - -find.matches = function( expr, elements ) { - return find( expr, null, null, elements ); -}; - -find.matchesSelector = function( elem, expr ) { - setDocument( elem ); - - if ( documentIsHTML && - !nonnativeSelectorCache[ expr + " " ] && - ( !rbuggyQSA || !rbuggyQSA.test( expr ) ) ) { - - try { - var ret = matches.call( elem, expr ); - - // IE 9's matchesSelector returns false on disconnected nodes - if ( ret || support.disconnectedMatch || - - // As well, disconnected nodes are said to be in a document - // fragment in IE 9 - elem.document && elem.document.nodeType !== 11 ) { - return ret; - } - } catch ( e ) { - nonnativeSelectorCache( expr, true ); - } - } - - return find( expr, document, null, [ elem ] ).length > 0; -}; - -find.contains = function( context, elem ) { - - // Set document vars if needed - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( ( context.ownerDocument || context ) != document ) { - setDocument( context ); - } - return jQuery.contains( context, elem ); -}; - - -find.attr = function( elem, name ) { - - // Set document vars if needed - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( ( elem.ownerDocument || elem ) != document ) { - setDocument( elem ); - } - - var fn = Expr.attrHandle[ name.toLowerCase() ], - - // Don't get fooled by Object.prototype properties (see trac-13807) - val = fn && hasOwn.call( Expr.attrHandle, name.toLowerCase() ) ? - fn( elem, name, !documentIsHTML ) : - undefined; - - if ( val !== undefined ) { - return val; - } - - return elem.getAttribute( name ); -}; - -find.error = function( msg ) { - throw new Error( "Syntax error, unrecognized expression: " + msg ); -}; - -/** - * Document sorting and removing duplicates - * @param {ArrayLike} results - */ -jQuery.uniqueSort = function( results ) { - var elem, - duplicates = [], - j = 0, - i = 0; - - // Unless we *know* we can detect duplicates, assume their presence - // - // Support: Android <=4.0+ - // Testing for detecting duplicates is unpredictable so instead assume we can't - // depend on duplicate detection in all browsers without a stable sort. - hasDuplicate = !support.sortStable; - sortInput = !support.sortStable && slice.call( results, 0 ); - sort.call( results, sortOrder ); - - if ( hasDuplicate ) { - while ( ( elem = results[ i++ ] ) ) { - if ( elem === results[ i ] ) { - j = duplicates.push( i ); - } - } - while ( j-- ) { - splice.call( results, duplicates[ j ], 1 ); - } - } - - // Clear input after sorting to release objects - // See https://github.com/jquery/sizzle/pull/225 - sortInput = null; - - return results; -}; - -jQuery.fn.uniqueSort = function() { - return this.pushStack( jQuery.uniqueSort( slice.apply( this ) ) ); -}; - -Expr = jQuery.expr = { - - // Can be adjusted by the user - cacheLength: 50, - - createPseudo: markFunction, - - match: matchExpr, - - attrHandle: {}, - - find: {}, - - relative: { - ">": { dir: "parentNode", first: true }, - " ": { dir: "parentNode" }, - "+": { dir: "previousSibling", first: true }, - "~": { dir: "previousSibling" } - }, - - preFilter: { - ATTR: function( match ) { - match[ 1 ] = match[ 1 ].replace( runescape, funescape ); - - // Move the given value to match[3] whether quoted or unquoted - match[ 3 ] = ( match[ 3 ] || match[ 4 ] || match[ 5 ] || "" ) - .replace( runescape, funescape ); - - if ( match[ 2 ] === "~=" ) { - match[ 3 ] = " " + match[ 3 ] + " "; - } - - return match.slice( 0, 4 ); - }, - - CHILD: function( match ) { - - /* matches from matchExpr["CHILD"] - 1 type (only|nth|...) - 2 what (child|of-type) - 3 argument (even|odd|\d*|\d*n([+-]\d+)?|...) - 4 xn-component of xn+y argument ([+-]?\d*n|) - 5 sign of xn-component - 6 x of xn-component - 7 sign of y-component - 8 y of y-component - */ - match[ 1 ] = match[ 1 ].toLowerCase(); - - if ( match[ 1 ].slice( 0, 3 ) === "nth" ) { - - // nth-* requires argument - if ( !match[ 3 ] ) { - find.error( match[ 0 ] ); - } - - // numeric x and y parameters for Expr.filter.CHILD - // remember that false/true cast respectively to 0/1 - match[ 4 ] = +( match[ 4 ] ? - match[ 5 ] + ( match[ 6 ] || 1 ) : - 2 * ( match[ 3 ] === "even" || match[ 3 ] === "odd" ) - ); - match[ 5 ] = +( ( match[ 7 ] + match[ 8 ] ) || match[ 3 ] === "odd" ); - - // other types prohibit arguments - } else if ( match[ 3 ] ) { - find.error( match[ 0 ] ); - } - - return match; - }, - - PSEUDO: function( match ) { - var excess, - unquoted = !match[ 6 ] && match[ 2 ]; - - if ( matchExpr.CHILD.test( match[ 0 ] ) ) { - return null; - } - - // Accept quoted arguments as-is - if ( match[ 3 ] ) { - match[ 2 ] = match[ 4 ] || match[ 5 ] || ""; - - // Strip excess characters from unquoted arguments - } else if ( unquoted && rpseudo.test( unquoted ) && - - // Get excess from tokenize (recursively) - ( excess = tokenize( unquoted, true ) ) && - - // advance to the next closing parenthesis - ( excess = unquoted.indexOf( ")", unquoted.length - excess ) - unquoted.length ) ) { - - // excess is a negative index - match[ 0 ] = match[ 0 ].slice( 0, excess ); - match[ 2 ] = unquoted.slice( 0, excess ); - } - - // Return only captures needed by the pseudo filter method (type and argument) - return match.slice( 0, 3 ); - } - }, - - filter: { - - TAG: function( nodeNameSelector ) { - var expectedNodeName = nodeNameSelector.replace( runescape, funescape ).toLowerCase(); - return nodeNameSelector === "*" ? - function() { - return true; - } : - function( elem ) { - return nodeName( elem, expectedNodeName ); - }; - }, - - CLASS: function( className ) { - var pattern = classCache[ className + " " ]; - - return pattern || - ( pattern = new RegExp( "(^|" + whitespace + ")" + className + - "(" + whitespace + "|$)" ) ) && - classCache( className, function( elem ) { - return pattern.test( - typeof elem.className === "string" && elem.className || - typeof elem.getAttribute !== "undefined" && - elem.getAttribute( "class" ) || - "" - ); - } ); - }, - - ATTR: function( name, operator, check ) { - return function( elem ) { - var result = find.attr( elem, name ); - - if ( result == null ) { - return operator === "!="; - } - if ( !operator ) { - return true; - } - - result += ""; - - if ( operator === "=" ) { - return result === check; - } - if ( operator === "!=" ) { - return result !== check; - } - if ( operator === "^=" ) { - return check && result.indexOf( check ) === 0; - } - if ( operator === "*=" ) { - return check && result.indexOf( check ) > -1; - } - if ( operator === "$=" ) { - return check && result.slice( -check.length ) === check; - } - if ( operator === "~=" ) { - return ( " " + result.replace( rwhitespace, " " ) + " " ) - .indexOf( check ) > -1; - } - if ( operator === "|=" ) { - return result === check || result.slice( 0, check.length + 1 ) === check + "-"; - } - - return false; - }; - }, - - CHILD: function( type, what, _argument, first, last ) { - var simple = type.slice( 0, 3 ) !== "nth", - forward = type.slice( -4 ) !== "last", - ofType = what === "of-type"; - - return first === 1 && last === 0 ? - - // Shortcut for :nth-*(n) - function( elem ) { - return !!elem.parentNode; - } : - - function( elem, _context, xml ) { - var cache, outerCache, node, nodeIndex, start, - dir = simple !== forward ? "nextSibling" : "previousSibling", - parent = elem.parentNode, - name = ofType && elem.nodeName.toLowerCase(), - useCache = !xml && !ofType, - diff = false; - - if ( parent ) { - - // :(first|last|only)-(child|of-type) - if ( simple ) { - while ( dir ) { - node = elem; - while ( ( node = node[ dir ] ) ) { - if ( ofType ? - nodeName( node, name ) : - node.nodeType === 1 ) { - - return false; - } - } - - // Reverse direction for :only-* (if we haven't yet done so) - start = dir = type === "only" && !start && "nextSibling"; - } - return true; - } - - start = [ forward ? parent.firstChild : parent.lastChild ]; - - // non-xml :nth-child(...) stores cache data on `parent` - if ( forward && useCache ) { - - // Seek `elem` from a previously-cached index - outerCache = parent[ expando ] || ( parent[ expando ] = {} ); - cache = outerCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex && cache[ 2 ]; - node = nodeIndex && parent.childNodes[ nodeIndex ]; - - while ( ( node = ++nodeIndex && node && node[ dir ] || - - // Fallback to seeking `elem` from the start - ( diff = nodeIndex = 0 ) || start.pop() ) ) { - - // When found, cache indexes on `parent` and break - if ( node.nodeType === 1 && ++diff && node === elem ) { - outerCache[ type ] = [ dirruns, nodeIndex, diff ]; - break; - } - } - - } else { - - // Use previously-cached element index if available - if ( useCache ) { - outerCache = elem[ expando ] || ( elem[ expando ] = {} ); - cache = outerCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex; - } - - // xml :nth-child(...) - // or :nth-last-child(...) or :nth(-last)?-of-type(...) - if ( diff === false ) { - - // Use the same loop as above to seek `elem` from the start - while ( ( node = ++nodeIndex && node && node[ dir ] || - ( diff = nodeIndex = 0 ) || start.pop() ) ) { - - if ( ( ofType ? - nodeName( node, name ) : - node.nodeType === 1 ) && - ++diff ) { - - // Cache the index of each encountered element - if ( useCache ) { - outerCache = node[ expando ] || - ( node[ expando ] = {} ); - outerCache[ type ] = [ dirruns, diff ]; - } - - if ( node === elem ) { - break; - } - } - } - } - } - - // Incorporate the offset, then check against cycle size - diff -= last; - return diff === first || ( diff % first === 0 && diff / first >= 0 ); - } - }; - }, - - PSEUDO: function( pseudo, argument ) { - - // pseudo-class names are case-insensitive - // https://www.w3.org/TR/selectors/#pseudo-classes - // Prioritize by case sensitivity in case custom pseudos are added with uppercase letters - // Remember that setFilters inherits from pseudos - var args, - fn = Expr.pseudos[ pseudo ] || Expr.setFilters[ pseudo.toLowerCase() ] || - find.error( "unsupported pseudo: " + pseudo ); - - // The user may use createPseudo to indicate that - // arguments are needed to create the filter function - // just as jQuery does - if ( fn[ expando ] ) { - return fn( argument ); - } - - // But maintain support for old signatures - if ( fn.length > 1 ) { - args = [ pseudo, pseudo, "", argument ]; - return Expr.setFilters.hasOwnProperty( pseudo.toLowerCase() ) ? - markFunction( function( seed, matches ) { - var idx, - matched = fn( seed, argument ), - i = matched.length; - while ( i-- ) { - idx = indexOf.call( seed, matched[ i ] ); - seed[ idx ] = !( matches[ idx ] = matched[ i ] ); - } - } ) : - function( elem ) { - return fn( elem, 0, args ); - }; - } - - return fn; - } - }, - - pseudos: { - - // Potentially complex pseudos - not: markFunction( function( selector ) { - - // Trim the selector passed to compile - // to avoid treating leading and trailing - // spaces as combinators - var input = [], - results = [], - matcher = compile( selector.replace( rtrimCSS, "$1" ) ); - - return matcher[ expando ] ? - markFunction( function( seed, matches, _context, xml ) { - var elem, - unmatched = matcher( seed, null, xml, [] ), - i = seed.length; - - // Match elements unmatched by `matcher` - while ( i-- ) { - if ( ( elem = unmatched[ i ] ) ) { - seed[ i ] = !( matches[ i ] = elem ); - } - } - } ) : - function( elem, _context, xml ) { - input[ 0 ] = elem; - matcher( input, null, xml, results ); - - // Don't keep the element - // (see https://github.com/jquery/sizzle/issues/299) - input[ 0 ] = null; - return !results.pop(); - }; - } ), - - has: markFunction( function( selector ) { - return function( elem ) { - return find( selector, elem ).length > 0; - }; - } ), - - contains: markFunction( function( text ) { - text = text.replace( runescape, funescape ); - return function( elem ) { - return ( elem.textContent || jQuery.text( elem ) ).indexOf( text ) > -1; - }; - } ), - - // "Whether an element is represented by a :lang() selector - // is based solely on the element's language value - // being equal to the identifier C, - // or beginning with the identifier C immediately followed by "-". - // The matching of C against the element's language value is performed case-insensitively. - // The identifier C does not have to be a valid language name." - // https://www.w3.org/TR/selectors/#lang-pseudo - lang: markFunction( function( lang ) { - - // lang value must be a valid identifier - if ( !ridentifier.test( lang || "" ) ) { - find.error( "unsupported lang: " + lang ); - } - lang = lang.replace( runescape, funescape ).toLowerCase(); - return function( elem ) { - var elemLang; - do { - if ( ( elemLang = documentIsHTML ? - elem.lang : - elem.getAttribute( "xml:lang" ) || elem.getAttribute( "lang" ) ) ) { - - elemLang = elemLang.toLowerCase(); - return elemLang === lang || elemLang.indexOf( lang + "-" ) === 0; - } - } while ( ( elem = elem.parentNode ) && elem.nodeType === 1 ); - return false; - }; - } ), - - // Miscellaneous - target: function( elem ) { - var hash = window.location && window.location.hash; - return hash && hash.slice( 1 ) === elem.id; - }, - - root: function( elem ) { - return elem === documentElement; - }, - - focus: function( elem ) { - return elem === safeActiveElement() && - document.hasFocus() && - !!( elem.type || elem.href || ~elem.tabIndex ); - }, - - // Boolean properties - enabled: createDisabledPseudo( false ), - disabled: createDisabledPseudo( true ), - - checked: function( elem ) { - - // In CSS3, :checked should return both checked and selected elements - // https://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked - return ( nodeName( elem, "input" ) && !!elem.checked ) || - ( nodeName( elem, "option" ) && !!elem.selected ); - }, - - selected: function( elem ) { - - // Support: IE <=11+ - // Accessing the selectedIndex property - // forces the browser to treat the default option as - // selected when in an optgroup. - if ( elem.parentNode ) { - // eslint-disable-next-line no-unused-expressions - elem.parentNode.selectedIndex; - } - - return elem.selected === true; - }, - - // Contents - empty: function( elem ) { - - // https://www.w3.org/TR/selectors/#empty-pseudo - // :empty is negated by element (1) or content nodes (text: 3; cdata: 4; entity ref: 5), - // but not by others (comment: 8; processing instruction: 7; etc.) - // nodeType < 6 works because attributes (2) do not appear as children - for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { - if ( elem.nodeType < 6 ) { - return false; - } - } - return true; - }, - - parent: function( elem ) { - return !Expr.pseudos.empty( elem ); - }, - - // Element/input types - header: function( elem ) { - return rheader.test( elem.nodeName ); - }, - - input: function( elem ) { - return rinputs.test( elem.nodeName ); - }, - - button: function( elem ) { - return nodeName( elem, "input" ) && elem.type === "button" || - nodeName( elem, "button" ); - }, - - text: function( elem ) { - var attr; - return nodeName( elem, "input" ) && elem.type === "text" && - - // Support: IE <10 only - // New HTML5 attribute values (e.g., "search") appear - // with elem.type === "text" - ( ( attr = elem.getAttribute( "type" ) ) == null || - attr.toLowerCase() === "text" ); - }, - - // Position-in-collection - first: createPositionalPseudo( function() { - return [ 0 ]; - } ), - - last: createPositionalPseudo( function( _matchIndexes, length ) { - return [ length - 1 ]; - } ), - - eq: createPositionalPseudo( function( _matchIndexes, length, argument ) { - return [ argument < 0 ? argument + length : argument ]; - } ), - - even: createPositionalPseudo( function( matchIndexes, length ) { - var i = 0; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - odd: createPositionalPseudo( function( matchIndexes, length ) { - var i = 1; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - lt: createPositionalPseudo( function( matchIndexes, length, argument ) { - var i; - - if ( argument < 0 ) { - i = argument + length; - } else if ( argument > length ) { - i = length; - } else { - i = argument; - } - - for ( ; --i >= 0; ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - gt: createPositionalPseudo( function( matchIndexes, length, argument ) { - var i = argument < 0 ? argument + length : argument; - for ( ; ++i < length; ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ) - } -}; - -Expr.pseudos.nth = Expr.pseudos.eq; - -// Add button/input type pseudos -for ( i in { radio: true, checkbox: true, file: true, password: true, image: true } ) { - Expr.pseudos[ i ] = createInputPseudo( i ); -} -for ( i in { submit: true, reset: true } ) { - Expr.pseudos[ i ] = createButtonPseudo( i ); -} - -// Easy API for creating new setFilters -function setFilters() {} -setFilters.prototype = Expr.filters = Expr.pseudos; -Expr.setFilters = new setFilters(); - -function tokenize( selector, parseOnly ) { - var matched, match, tokens, type, - soFar, groups, preFilters, - cached = tokenCache[ selector + " " ]; - - if ( cached ) { - return parseOnly ? 0 : cached.slice( 0 ); - } - - soFar = selector; - groups = []; - preFilters = Expr.preFilter; - - while ( soFar ) { - - // Comma and first run - if ( !matched || ( match = rcomma.exec( soFar ) ) ) { - if ( match ) { - - // Don't consume trailing commas as valid - soFar = soFar.slice( match[ 0 ].length ) || soFar; - } - groups.push( ( tokens = [] ) ); - } - - matched = false; - - // Combinators - if ( ( match = rleadingCombinator.exec( soFar ) ) ) { - matched = match.shift(); - tokens.push( { - value: matched, - - // Cast descendant combinators to space - type: match[ 0 ].replace( rtrimCSS, " " ) - } ); - soFar = soFar.slice( matched.length ); - } - - // Filters - for ( type in Expr.filter ) { - if ( ( match = matchExpr[ type ].exec( soFar ) ) && ( !preFilters[ type ] || - ( match = preFilters[ type ]( match ) ) ) ) { - matched = match.shift(); - tokens.push( { - value: matched, - type: type, - matches: match - } ); - soFar = soFar.slice( matched.length ); - } - } - - if ( !matched ) { - break; - } - } - - // Return the length of the invalid excess - // if we're just parsing - // Otherwise, throw an error or return tokens - if ( parseOnly ) { - return soFar.length; - } - - return soFar ? - find.error( selector ) : - - // Cache the tokens - tokenCache( selector, groups ).slice( 0 ); -} - -function toSelector( tokens ) { - var i = 0, - len = tokens.length, - selector = ""; - for ( ; i < len; i++ ) { - selector += tokens[ i ].value; - } - return selector; -} - -function addCombinator( matcher, combinator, base ) { - var dir = combinator.dir, - skip = combinator.next, - key = skip || dir, - checkNonElements = base && key === "parentNode", - doneName = done++; - - return combinator.first ? - - // Check against closest ancestor/preceding element - function( elem, context, xml ) { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - return matcher( elem, context, xml ); - } - } - return false; - } : - - // Check against all ancestor/preceding elements - function( elem, context, xml ) { - var oldCache, outerCache, - newCache = [ dirruns, doneName ]; - - // We can't set arbitrary data on XML nodes, so they don't benefit from combinator caching - if ( xml ) { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - if ( matcher( elem, context, xml ) ) { - return true; - } - } - } - } else { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - outerCache = elem[ expando ] || ( elem[ expando ] = {} ); - - if ( skip && nodeName( elem, skip ) ) { - elem = elem[ dir ] || elem; - } else if ( ( oldCache = outerCache[ key ] ) && - oldCache[ 0 ] === dirruns && oldCache[ 1 ] === doneName ) { - - // Assign to newCache so results back-propagate to previous elements - return ( newCache[ 2 ] = oldCache[ 2 ] ); - } else { - - // Reuse newcache so results back-propagate to previous elements - outerCache[ key ] = newCache; - - // A match means we're done; a fail means we have to keep checking - if ( ( newCache[ 2 ] = matcher( elem, context, xml ) ) ) { - return true; - } - } - } - } - } - return false; - }; -} - -function elementMatcher( matchers ) { - return matchers.length > 1 ? - function( elem, context, xml ) { - var i = matchers.length; - while ( i-- ) { - if ( !matchers[ i ]( elem, context, xml ) ) { - return false; - } - } - return true; - } : - matchers[ 0 ]; -} - -function multipleContexts( selector, contexts, results ) { - var i = 0, - len = contexts.length; - for ( ; i < len; i++ ) { - find( selector, contexts[ i ], results ); - } - return results; -} - -function condense( unmatched, map, filter, context, xml ) { - var elem, - newUnmatched = [], - i = 0, - len = unmatched.length, - mapped = map != null; - - for ( ; i < len; i++ ) { - if ( ( elem = unmatched[ i ] ) ) { - if ( !filter || filter( elem, context, xml ) ) { - newUnmatched.push( elem ); - if ( mapped ) { - map.push( i ); - } - } - } - } - - return newUnmatched; -} - -function setMatcher( preFilter, selector, matcher, postFilter, postFinder, postSelector ) { - if ( postFilter && !postFilter[ expando ] ) { - postFilter = setMatcher( postFilter ); - } - if ( postFinder && !postFinder[ expando ] ) { - postFinder = setMatcher( postFinder, postSelector ); - } - return markFunction( function( seed, results, context, xml ) { - var temp, i, elem, matcherOut, - preMap = [], - postMap = [], - preexisting = results.length, - - // Get initial elements from seed or context - elems = seed || - multipleContexts( selector || "*", - context.nodeType ? [ context ] : context, [] ), - - // Prefilter to get matcher input, preserving a map for seed-results synchronization - matcherIn = preFilter && ( seed || !selector ) ? - condense( elems, preMap, preFilter, context, xml ) : - elems; - - if ( matcher ) { - - // If we have a postFinder, or filtered seed, or non-seed postFilter - // or preexisting results, - matcherOut = postFinder || ( seed ? preFilter : preexisting || postFilter ) ? - - // ...intermediate processing is necessary - [] : - - // ...otherwise use results directly - results; - - // Find primary matches - matcher( matcherIn, matcherOut, context, xml ); - } else { - matcherOut = matcherIn; - } - - // Apply postFilter - if ( postFilter ) { - temp = condense( matcherOut, postMap ); - postFilter( temp, [], context, xml ); - - // Un-match failing elements by moving them back to matcherIn - i = temp.length; - while ( i-- ) { - if ( ( elem = temp[ i ] ) ) { - matcherOut[ postMap[ i ] ] = !( matcherIn[ postMap[ i ] ] = elem ); - } - } - } - - if ( seed ) { - if ( postFinder || preFilter ) { - if ( postFinder ) { - - // Get the final matcherOut by condensing this intermediate into postFinder contexts - temp = []; - i = matcherOut.length; - while ( i-- ) { - if ( ( elem = matcherOut[ i ] ) ) { - - // Restore matcherIn since elem is not yet a final match - temp.push( ( matcherIn[ i ] = elem ) ); - } - } - postFinder( null, ( matcherOut = [] ), temp, xml ); - } - - // Move matched elements from seed to results to keep them synchronized - i = matcherOut.length; - while ( i-- ) { - if ( ( elem = matcherOut[ i ] ) && - ( temp = postFinder ? indexOf.call( seed, elem ) : preMap[ i ] ) > -1 ) { - - seed[ temp ] = !( results[ temp ] = elem ); - } - } - } - - // Add elements to results, through postFinder if defined - } else { - matcherOut = condense( - matcherOut === results ? - matcherOut.splice( preexisting, matcherOut.length ) : - matcherOut - ); - if ( postFinder ) { - postFinder( null, results, matcherOut, xml ); - } else { - push.apply( results, matcherOut ); - } - } - } ); -} - -function matcherFromTokens( tokens ) { - var checkContext, matcher, j, - len = tokens.length, - leadingRelative = Expr.relative[ tokens[ 0 ].type ], - implicitRelative = leadingRelative || Expr.relative[ " " ], - i = leadingRelative ? 1 : 0, - - // The foundational matcher ensures that elements are reachable from top-level context(s) - matchContext = addCombinator( function( elem ) { - return elem === checkContext; - }, implicitRelative, true ), - matchAnyContext = addCombinator( function( elem ) { - return indexOf.call( checkContext, elem ) > -1; - }, implicitRelative, true ), - matchers = [ function( elem, context, xml ) { - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - var ret = ( !leadingRelative && ( xml || context != outermostContext ) ) || ( - ( checkContext = context ).nodeType ? - matchContext( elem, context, xml ) : - matchAnyContext( elem, context, xml ) ); - - // Avoid hanging onto element - // (see https://github.com/jquery/sizzle/issues/299) - checkContext = null; - return ret; - } ]; - - for ( ; i < len; i++ ) { - if ( ( matcher = Expr.relative[ tokens[ i ].type ] ) ) { - matchers = [ addCombinator( elementMatcher( matchers ), matcher ) ]; - } else { - matcher = Expr.filter[ tokens[ i ].type ].apply( null, tokens[ i ].matches ); - - // Return special upon seeing a positional matcher - if ( matcher[ expando ] ) { - - // Find the next relative operator (if any) for proper handling - j = ++i; - for ( ; j < len; j++ ) { - if ( Expr.relative[ tokens[ j ].type ] ) { - break; - } - } - return setMatcher( - i > 1 && elementMatcher( matchers ), - i > 1 && toSelector( - - // If the preceding token was a descendant combinator, insert an implicit any-element `*` - tokens.slice( 0, i - 1 ) - .concat( { value: tokens[ i - 2 ].type === " " ? "*" : "" } ) - ).replace( rtrimCSS, "$1" ), - matcher, - i < j && matcherFromTokens( tokens.slice( i, j ) ), - j < len && matcherFromTokens( ( tokens = tokens.slice( j ) ) ), - j < len && toSelector( tokens ) - ); - } - matchers.push( matcher ); - } - } - - return elementMatcher( matchers ); -} - -function matcherFromGroupMatchers( elementMatchers, setMatchers ) { - var bySet = setMatchers.length > 0, - byElement = elementMatchers.length > 0, - superMatcher = function( seed, context, xml, results, outermost ) { - var elem, j, matcher, - matchedCount = 0, - i = "0", - unmatched = seed && [], - setMatched = [], - contextBackup = outermostContext, - - // We must always have either seed elements or outermost context - elems = seed || byElement && Expr.find.TAG( "*", outermost ), - - // Use integer dirruns iff this is the outermost matcher - dirrunsUnique = ( dirruns += contextBackup == null ? 1 : Math.random() || 0.1 ), - len = elems.length; - - if ( outermost ) { - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - outermostContext = context == document || context || outermost; - } - - // Add elements passing elementMatchers directly to results - // Support: iOS <=7 - 9 only - // Tolerate NodeList properties (IE: "length"; Safari: ) matching - // elements by id. (see trac-14142) - for ( ; i !== len && ( elem = elems[ i ] ) != null; i++ ) { - if ( byElement && elem ) { - j = 0; - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( !context && elem.ownerDocument != document ) { - setDocument( elem ); - xml = !documentIsHTML; - } - while ( ( matcher = elementMatchers[ j++ ] ) ) { - if ( matcher( elem, context || document, xml ) ) { - push.call( results, elem ); - break; - } - } - if ( outermost ) { - dirruns = dirrunsUnique; - } - } - - // Track unmatched elements for set filters - if ( bySet ) { - - // They will have gone through all possible matchers - if ( ( elem = !matcher && elem ) ) { - matchedCount--; - } - - // Lengthen the array for every element, matched or not - if ( seed ) { - unmatched.push( elem ); - } - } - } - - // `i` is now the count of elements visited above, and adding it to `matchedCount` - // makes the latter nonnegative. - matchedCount += i; - - // Apply set filters to unmatched elements - // NOTE: This can be skipped if there are no unmatched elements (i.e., `matchedCount` - // equals `i`), unless we didn't visit _any_ elements in the above loop because we have - // no element matchers and no seed. - // Incrementing an initially-string "0" `i` allows `i` to remain a string only in that - // case, which will result in a "00" `matchedCount` that differs from `i` but is also - // numerically zero. - if ( bySet && i !== matchedCount ) { - j = 0; - while ( ( matcher = setMatchers[ j++ ] ) ) { - matcher( unmatched, setMatched, context, xml ); - } - - if ( seed ) { - - // Reintegrate element matches to eliminate the need for sorting - if ( matchedCount > 0 ) { - while ( i-- ) { - if ( !( unmatched[ i ] || setMatched[ i ] ) ) { - setMatched[ i ] = pop.call( results ); - } - } - } - - // Discard index placeholder values to get only actual matches - setMatched = condense( setMatched ); - } - - // Add matches to results - push.apply( results, setMatched ); - - // Seedless set matches succeeding multiple successful matchers stipulate sorting - if ( outermost && !seed && setMatched.length > 0 && - ( matchedCount + setMatchers.length ) > 1 ) { - - jQuery.uniqueSort( results ); - } - } - - // Override manipulation of globals by nested matchers - if ( outermost ) { - dirruns = dirrunsUnique; - outermostContext = contextBackup; - } - - return unmatched; - }; - - return bySet ? - markFunction( superMatcher ) : - superMatcher; -} - -function compile( selector, match /* Internal Use Only */ ) { - var i, - setMatchers = [], - elementMatchers = [], - cached = compilerCache[ selector + " " ]; - - if ( !cached ) { - - // Generate a function of recursive functions that can be used to check each element - if ( !match ) { - match = tokenize( selector ); - } - i = match.length; - while ( i-- ) { - cached = matcherFromTokens( match[ i ] ); - if ( cached[ expando ] ) { - setMatchers.push( cached ); - } else { - elementMatchers.push( cached ); - } - } - - // Cache the compiled function - cached = compilerCache( selector, - matcherFromGroupMatchers( elementMatchers, setMatchers ) ); - - // Save selector and tokenization - cached.selector = selector; - } - return cached; -} - -/** - * A low-level selection function that works with jQuery's compiled - * selector functions - * @param {String|Function} selector A selector or a pre-compiled - * selector function built with jQuery selector compile - * @param {Element} context - * @param {Array} [results] - * @param {Array} [seed] A set of elements to match against - */ -function select( selector, context, results, seed ) { - var i, tokens, token, type, find, - compiled = typeof selector === "function" && selector, - match = !seed && tokenize( ( selector = compiled.selector || selector ) ); - - results = results || []; - - // Try to minimize operations if there is only one selector in the list and no seed - // (the latter of which guarantees us context) - if ( match.length === 1 ) { - - // Reduce context if the leading compound selector is an ID - tokens = match[ 0 ] = match[ 0 ].slice( 0 ); - if ( tokens.length > 2 && ( token = tokens[ 0 ] ).type === "ID" && - context.nodeType === 9 && documentIsHTML && Expr.relative[ tokens[ 1 ].type ] ) { - - context = ( Expr.find.ID( - token.matches[ 0 ].replace( runescape, funescape ), - context - ) || [] )[ 0 ]; - if ( !context ) { - return results; - - // Precompiled matchers will still verify ancestry, so step up a level - } else if ( compiled ) { - context = context.parentNode; - } - - selector = selector.slice( tokens.shift().value.length ); - } - - // Fetch a seed set for right-to-left matching - i = matchExpr.needsContext.test( selector ) ? 0 : tokens.length; - while ( i-- ) { - token = tokens[ i ]; - - // Abort if we hit a combinator - if ( Expr.relative[ ( type = token.type ) ] ) { - break; - } - if ( ( find = Expr.find[ type ] ) ) { - - // Search, expanding context for leading sibling combinators - if ( ( seed = find( - token.matches[ 0 ].replace( runescape, funescape ), - rsibling.test( tokens[ 0 ].type ) && - testContext( context.parentNode ) || context - ) ) ) { - - // If seed is empty or no tokens remain, we can return early - tokens.splice( i, 1 ); - selector = seed.length && toSelector( tokens ); - if ( !selector ) { - push.apply( results, seed ); - return results; - } - - break; - } - } - } - } - - // Compile and execute a filtering function if one is not provided - // Provide `match` to avoid retokenization if we modified the selector above - ( compiled || compile( selector, match ) )( - seed, - context, - !documentIsHTML, - results, - !context || rsibling.test( selector ) && testContext( context.parentNode ) || context - ); - return results; -} - -// One-time assignments - -// Support: Android <=4.0 - 4.1+ -// Sort stability -support.sortStable = expando.split( "" ).sort( sortOrder ).join( "" ) === expando; - -// Initialize against the default document -setDocument(); - -// Support: Android <=4.0 - 4.1+ -// Detached nodes confoundingly follow *each other* -support.sortDetached = assert( function( el ) { - - // Should return 1, but returns 4 (following) - return el.compareDocumentPosition( document.createElement( "fieldset" ) ) & 1; -} ); - -jQuery.find = find; - -// Deprecated -jQuery.expr[ ":" ] = jQuery.expr.pseudos; -jQuery.unique = jQuery.uniqueSort; - -// These have always been private, but they used to be documented as part of -// Sizzle so let's maintain them for now for backwards compatibility purposes. -find.compile = compile; -find.select = select; -find.setDocument = setDocument; -find.tokenize = tokenize; - -find.escape = jQuery.escapeSelector; -find.getText = jQuery.text; -find.isXML = jQuery.isXMLDoc; -find.selectors = jQuery.expr; -find.support = jQuery.support; -find.uniqueSort = jQuery.uniqueSort; - - /* eslint-enable */ - -} )(); - - -var dir = function( elem, dir, until ) { - var matched = [], - truncate = until !== undefined; - - while ( ( elem = elem[ dir ] ) && elem.nodeType !== 9 ) { - if ( elem.nodeType === 1 ) { - if ( truncate && jQuery( elem ).is( until ) ) { - break; - } - matched.push( elem ); - } - } - return matched; -}; - - -var siblings = function( n, elem ) { - var matched = []; - - for ( ; n; n = n.nextSibling ) { - if ( n.nodeType === 1 && n !== elem ) { - matched.push( n ); - } - } - - return matched; -}; - - -var rneedsContext = jQuery.expr.match.needsContext; - -var rsingleTag = ( /^<([a-z][^\/\0>:\x20\t\r\n\f]*)[\x20\t\r\n\f]*\/?>(?:<\/\1>|)$/i ); - - - -// Implement the identical functionality for filter and not -function winnow( elements, qualifier, not ) { - if ( isFunction( qualifier ) ) { - return jQuery.grep( elements, function( elem, i ) { - return !!qualifier.call( elem, i, elem ) !== not; - } ); - } - - // Single element - if ( qualifier.nodeType ) { - return jQuery.grep( elements, function( elem ) { - return ( elem === qualifier ) !== not; - } ); - } - - // Arraylike of elements (jQuery, arguments, Array) - if ( typeof qualifier !== "string" ) { - return jQuery.grep( elements, function( elem ) { - return ( indexOf.call( qualifier, elem ) > -1 ) !== not; - } ); - } - - // Filtered directly for both simple and complex selectors - return jQuery.filter( qualifier, elements, not ); -} - -jQuery.filter = function( expr, elems, not ) { - var elem = elems[ 0 ]; - - if ( not ) { - expr = ":not(" + expr + ")"; - } - - if ( elems.length === 1 && elem.nodeType === 1 ) { - return jQuery.find.matchesSelector( elem, expr ) ? [ elem ] : []; - } - - return jQuery.find.matches( expr, jQuery.grep( elems, function( elem ) { - return elem.nodeType === 1; - } ) ); -}; - -jQuery.fn.extend( { - find: function( selector ) { - var i, ret, - len = this.length, - self = this; - - if ( typeof selector !== "string" ) { - return this.pushStack( jQuery( selector ).filter( function() { - for ( i = 0; i < len; i++ ) { - if ( jQuery.contains( self[ i ], this ) ) { - return true; - } - } - } ) ); - } - - ret = this.pushStack( [] ); - - for ( i = 0; i < len; i++ ) { - jQuery.find( selector, self[ i ], ret ); - } - - return len > 1 ? jQuery.uniqueSort( ret ) : ret; - }, - filter: function( selector ) { - return this.pushStack( winnow( this, selector || [], false ) ); - }, - not: function( selector ) { - return this.pushStack( winnow( this, selector || [], true ) ); - }, - is: function( selector ) { - return !!winnow( - this, - - // If this is a positional/relative selector, check membership in the returned set - // so $("p:first").is("p:last") won't return true for a doc with two "p". - typeof selector === "string" && rneedsContext.test( selector ) ? - jQuery( selector ) : - selector || [], - false - ).length; - } -} ); - - -// Initialize a jQuery object - - -// A central reference to the root jQuery(document) -var rootjQuery, - - // A simple way to check for HTML strings - // Prioritize #id over to avoid XSS via location.hash (trac-9521) - // Strict HTML recognition (trac-11290: must start with <) - // Shortcut simple #id case for speed - rquickExpr = /^(?:\s*(<[\w\W]+>)[^>]*|#([\w-]+))$/, - - init = jQuery.fn.init = function( selector, context, root ) { - var match, elem; - - // HANDLE: $(""), $(null), $(undefined), $(false) - if ( !selector ) { - return this; - } - - // Method init() accepts an alternate rootjQuery - // so migrate can support jQuery.sub (gh-2101) - root = root || rootjQuery; - - // Handle HTML strings - if ( typeof selector === "string" ) { - if ( selector[ 0 ] === "<" && - selector[ selector.length - 1 ] === ">" && - selector.length >= 3 ) { - - // Assume that strings that start and end with <> are HTML and skip the regex check - match = [ null, selector, null ]; - - } else { - match = rquickExpr.exec( selector ); - } - - // Match html or make sure no context is specified for #id - if ( match && ( match[ 1 ] || !context ) ) { - - // HANDLE: $(html) -> $(array) - if ( match[ 1 ] ) { - context = context instanceof jQuery ? context[ 0 ] : context; - - // Option to run scripts is true for back-compat - // Intentionally let the error be thrown if parseHTML is not present - jQuery.merge( this, jQuery.parseHTML( - match[ 1 ], - context && context.nodeType ? context.ownerDocument || context : document, - true - ) ); - - // HANDLE: $(html, props) - if ( rsingleTag.test( match[ 1 ] ) && jQuery.isPlainObject( context ) ) { - for ( match in context ) { - - // Properties of context are called as methods if possible - if ( isFunction( this[ match ] ) ) { - this[ match ]( context[ match ] ); - - // ...and otherwise set as attributes - } else { - this.attr( match, context[ match ] ); - } - } - } - - return this; - - // HANDLE: $(#id) - } else { - elem = document.getElementById( match[ 2 ] ); - - if ( elem ) { - - // Inject the element directly into the jQuery object - this[ 0 ] = elem; - this.length = 1; - } - return this; - } - - // HANDLE: $(expr, $(...)) - } else if ( !context || context.jquery ) { - return ( context || root ).find( selector ); - - // HANDLE: $(expr, context) - // (which is just equivalent to: $(context).find(expr) - } else { - return this.constructor( context ).find( selector ); - } - - // HANDLE: $(DOMElement) - } else if ( selector.nodeType ) { - this[ 0 ] = selector; - this.length = 1; - return this; - - // HANDLE: $(function) - // Shortcut for document ready - } else if ( isFunction( selector ) ) { - return root.ready !== undefined ? - root.ready( selector ) : - - // Execute immediately if ready is not present - selector( jQuery ); - } - - return jQuery.makeArray( selector, this ); - }; - -// Give the init function the jQuery prototype for later instantiation -init.prototype = jQuery.fn; - -// Initialize central reference -rootjQuery = jQuery( document ); - - -var rparentsprev = /^(?:parents|prev(?:Until|All))/, - - // Methods guaranteed to produce a unique set when starting from a unique set - guaranteedUnique = { - children: true, - contents: true, - next: true, - prev: true - }; - -jQuery.fn.extend( { - has: function( target ) { - var targets = jQuery( target, this ), - l = targets.length; - - return this.filter( function() { - var i = 0; - for ( ; i < l; i++ ) { - if ( jQuery.contains( this, targets[ i ] ) ) { - return true; - } - } - } ); - }, - - closest: function( selectors, context ) { - var cur, - i = 0, - l = this.length, - matched = [], - targets = typeof selectors !== "string" && jQuery( selectors ); - - // Positional selectors never match, since there's no _selection_ context - if ( !rneedsContext.test( selectors ) ) { - for ( ; i < l; i++ ) { - for ( cur = this[ i ]; cur && cur !== context; cur = cur.parentNode ) { - - // Always skip document fragments - if ( cur.nodeType < 11 && ( targets ? - targets.index( cur ) > -1 : - - // Don't pass non-elements to jQuery#find - cur.nodeType === 1 && - jQuery.find.matchesSelector( cur, selectors ) ) ) { - - matched.push( cur ); - break; - } - } - } - } - - return this.pushStack( matched.length > 1 ? jQuery.uniqueSort( matched ) : matched ); - }, - - // Determine the position of an element within the set - index: function( elem ) { - - // No argument, return index in parent - if ( !elem ) { - return ( this[ 0 ] && this[ 0 ].parentNode ) ? this.first().prevAll().length : -1; - } - - // Index in selector - if ( typeof elem === "string" ) { - return indexOf.call( jQuery( elem ), this[ 0 ] ); - } - - // Locate the position of the desired element - return indexOf.call( this, - - // If it receives a jQuery object, the first element is used - elem.jquery ? elem[ 0 ] : elem - ); - }, - - add: function( selector, context ) { - return this.pushStack( - jQuery.uniqueSort( - jQuery.merge( this.get(), jQuery( selector, context ) ) - ) - ); - }, - - addBack: function( selector ) { - return this.add( selector == null ? - this.prevObject : this.prevObject.filter( selector ) - ); - } -} ); - -function sibling( cur, dir ) { - while ( ( cur = cur[ dir ] ) && cur.nodeType !== 1 ) {} - return cur; -} - -jQuery.each( { - parent: function( elem ) { - var parent = elem.parentNode; - return parent && parent.nodeType !== 11 ? parent : null; - }, - parents: function( elem ) { - return dir( elem, "parentNode" ); - }, - parentsUntil: function( elem, _i, until ) { - return dir( elem, "parentNode", until ); - }, - next: function( elem ) { - return sibling( elem, "nextSibling" ); - }, - prev: function( elem ) { - return sibling( elem, "previousSibling" ); - }, - nextAll: function( elem ) { - return dir( elem, "nextSibling" ); - }, - prevAll: function( elem ) { - return dir( elem, "previousSibling" ); - }, - nextUntil: function( elem, _i, until ) { - return dir( elem, "nextSibling", until ); - }, - prevUntil: function( elem, _i, until ) { - return dir( elem, "previousSibling", until ); - }, - siblings: function( elem ) { - return siblings( ( elem.parentNode || {} ).firstChild, elem ); - }, - children: function( elem ) { - return siblings( elem.firstChild ); - }, - contents: function( elem ) { - if ( elem.contentDocument != null && - - // Support: IE 11+ - // elements with no `data` attribute has an object - // `contentDocument` with a `null` prototype. - getProto( elem.contentDocument ) ) { - - return elem.contentDocument; - } - - // Support: IE 9 - 11 only, iOS 7 only, Android Browser <=4.3 only - // Treat the template element as a regular one in browsers that - // don't support it. - if ( nodeName( elem, "template" ) ) { - elem = elem.content || elem; - } - - return jQuery.merge( [], elem.childNodes ); - } -}, function( name, fn ) { - jQuery.fn[ name ] = function( until, selector ) { - var matched = jQuery.map( this, fn, until ); - - if ( name.slice( -5 ) !== "Until" ) { - selector = until; - } - - if ( selector && typeof selector === "string" ) { - matched = jQuery.filter( selector, matched ); - } - - if ( this.length > 1 ) { - - // Remove duplicates - if ( !guaranteedUnique[ name ] ) { - jQuery.uniqueSort( matched ); - } - - // Reverse order for parents* and prev-derivatives - if ( rparentsprev.test( name ) ) { - matched.reverse(); - } - } - - return this.pushStack( matched ); - }; -} ); -var rnothtmlwhite = ( /[^\x20\t\r\n\f]+/g ); - - - -// Convert String-formatted options into Object-formatted ones -function createOptions( options ) { - var object = {}; - jQuery.each( options.match( rnothtmlwhite ) || [], function( _, flag ) { - object[ flag ] = true; - } ); - return object; -} - -/* - * Create a callback list using the following parameters: - * - * options: an optional list of space-separated options that will change how - * the callback list behaves or a more traditional option object - * - * By default a callback list will act like an event callback list and can be - * "fired" multiple times. - * - * Possible options: - * - * once: will ensure the callback list can only be fired once (like a Deferred) - * - * memory: will keep track of previous values and will call any callback added - * after the list has been fired right away with the latest "memorized" - * values (like a Deferred) - * - * unique: will ensure a callback can only be added once (no duplicate in the list) - * - * stopOnFalse: interrupt callings when a callback returns false - * - */ -jQuery.Callbacks = function( options ) { - - // Convert options from String-formatted to Object-formatted if needed - // (we check in cache first) - options = typeof options === "string" ? - createOptions( options ) : - jQuery.extend( {}, options ); - - var // Flag to know if list is currently firing - firing, - - // Last fire value for non-forgettable lists - memory, - - // Flag to know if list was already fired - fired, - - // Flag to prevent firing - locked, - - // Actual callback list - list = [], - - // Queue of execution data for repeatable lists - queue = [], - - // Index of currently firing callback (modified by add/remove as needed) - firingIndex = -1, - - // Fire callbacks - fire = function() { - - // Enforce single-firing - locked = locked || options.once; - - // Execute callbacks for all pending executions, - // respecting firingIndex overrides and runtime changes - fired = firing = true; - for ( ; queue.length; firingIndex = -1 ) { - memory = queue.shift(); - while ( ++firingIndex < list.length ) { - - // Run callback and check for early termination - if ( list[ firingIndex ].apply( memory[ 0 ], memory[ 1 ] ) === false && - options.stopOnFalse ) { - - // Jump to end and forget the data so .add doesn't re-fire - firingIndex = list.length; - memory = false; - } - } - } - - // Forget the data if we're done with it - if ( !options.memory ) { - memory = false; - } - - firing = false; - - // Clean up if we're done firing for good - if ( locked ) { - - // Keep an empty list if we have data for future add calls - if ( memory ) { - list = []; - - // Otherwise, this object is spent - } else { - list = ""; - } - } - }, - - // Actual Callbacks object - self = { - - // Add a callback or a collection of callbacks to the list - add: function() { - if ( list ) { - - // If we have memory from a past run, we should fire after adding - if ( memory && !firing ) { - firingIndex = list.length - 1; - queue.push( memory ); - } - - ( function add( args ) { - jQuery.each( args, function( _, arg ) { - if ( isFunction( arg ) ) { - if ( !options.unique || !self.has( arg ) ) { - list.push( arg ); - } - } else if ( arg && arg.length && toType( arg ) !== "string" ) { - - // Inspect recursively - add( arg ); - } - } ); - } )( arguments ); - - if ( memory && !firing ) { - fire(); - } - } - return this; - }, - - // Remove a callback from the list - remove: function() { - jQuery.each( arguments, function( _, arg ) { - var index; - while ( ( index = jQuery.inArray( arg, list, index ) ) > -1 ) { - list.splice( index, 1 ); - - // Handle firing indexes - if ( index <= firingIndex ) { - firingIndex--; - } - } - } ); - return this; - }, - - // Check if a given callback is in the list. - // If no argument is given, return whether or not list has callbacks attached. - has: function( fn ) { - return fn ? - jQuery.inArray( fn, list ) > -1 : - list.length > 0; - }, - - // Remove all callbacks from the list - empty: function() { - if ( list ) { - list = []; - } - return this; - }, - - // Disable .fire and .add - // Abort any current/pending executions - // Clear all callbacks and values - disable: function() { - locked = queue = []; - list = memory = ""; - return this; - }, - disabled: function() { - return !list; - }, - - // Disable .fire - // Also disable .add unless we have memory (since it would have no effect) - // Abort any pending executions - lock: function() { - locked = queue = []; - if ( !memory && !firing ) { - list = memory = ""; - } - return this; - }, - locked: function() { - return !!locked; - }, - - // Call all callbacks with the given context and arguments - fireWith: function( context, args ) { - if ( !locked ) { - args = args || []; - args = [ context, args.slice ? args.slice() : args ]; - queue.push( args ); - if ( !firing ) { - fire(); - } - } - return this; - }, - - // Call all the callbacks with the given arguments - fire: function() { - self.fireWith( this, arguments ); - return this; - }, - - // To know if the callbacks have already been called at least once - fired: function() { - return !!fired; - } - }; - - return self; -}; - - -function Identity( v ) { - return v; -} -function Thrower( ex ) { - throw ex; -} - -function adoptValue( value, resolve, reject, noValue ) { - var method; - - try { - - // Check for promise aspect first to privilege synchronous behavior - if ( value && isFunction( ( method = value.promise ) ) ) { - method.call( value ).done( resolve ).fail( reject ); - - // Other thenables - } else if ( value && isFunction( ( method = value.then ) ) ) { - method.call( value, resolve, reject ); - - // Other non-thenables - } else { - - // Control `resolve` arguments by letting Array#slice cast boolean `noValue` to integer: - // * false: [ value ].slice( 0 ) => resolve( value ) - // * true: [ value ].slice( 1 ) => resolve() - resolve.apply( undefined, [ value ].slice( noValue ) ); - } - - // For Promises/A+, convert exceptions into rejections - // Since jQuery.when doesn't unwrap thenables, we can skip the extra checks appearing in - // Deferred#then to conditionally suppress rejection. - } catch ( value ) { - - // Support: Android 4.0 only - // Strict mode functions invoked without .call/.apply get global-object context - reject.apply( undefined, [ value ] ); - } -} - -jQuery.extend( { - - Deferred: function( func ) { - var tuples = [ - - // action, add listener, callbacks, - // ... .then handlers, argument index, [final state] - [ "notify", "progress", jQuery.Callbacks( "memory" ), - jQuery.Callbacks( "memory" ), 2 ], - [ "resolve", "done", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 0, "resolved" ], - [ "reject", "fail", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 1, "rejected" ] - ], - state = "pending", - promise = { - state: function() { - return state; - }, - always: function() { - deferred.done( arguments ).fail( arguments ); - return this; - }, - "catch": function( fn ) { - return promise.then( null, fn ); - }, - - // Keep pipe for back-compat - pipe: function( /* fnDone, fnFail, fnProgress */ ) { - var fns = arguments; - - return jQuery.Deferred( function( newDefer ) { - jQuery.each( tuples, function( _i, tuple ) { - - // Map tuples (progress, done, fail) to arguments (done, fail, progress) - var fn = isFunction( fns[ tuple[ 4 ] ] ) && fns[ tuple[ 4 ] ]; - - // deferred.progress(function() { bind to newDefer or newDefer.notify }) - // deferred.done(function() { bind to newDefer or newDefer.resolve }) - // deferred.fail(function() { bind to newDefer or newDefer.reject }) - deferred[ tuple[ 1 ] ]( function() { - var returned = fn && fn.apply( this, arguments ); - if ( returned && isFunction( returned.promise ) ) { - returned.promise() - .progress( newDefer.notify ) - .done( newDefer.resolve ) - .fail( newDefer.reject ); - } else { - newDefer[ tuple[ 0 ] + "With" ]( - this, - fn ? [ returned ] : arguments - ); - } - } ); - } ); - fns = null; - } ).promise(); - }, - then: function( onFulfilled, onRejected, onProgress ) { - var maxDepth = 0; - function resolve( depth, deferred, handler, special ) { - return function() { - var that = this, - args = arguments, - mightThrow = function() { - var returned, then; - - // Support: Promises/A+ section 2.3.3.3.3 - // https://promisesaplus.com/#point-59 - // Ignore double-resolution attempts - if ( depth < maxDepth ) { - return; - } - - returned = handler.apply( that, args ); - - // Support: Promises/A+ section 2.3.1 - // https://promisesaplus.com/#point-48 - if ( returned === deferred.promise() ) { - throw new TypeError( "Thenable self-resolution" ); - } - - // Support: Promises/A+ sections 2.3.3.1, 3.5 - // https://promisesaplus.com/#point-54 - // https://promisesaplus.com/#point-75 - // Retrieve `then` only once - then = returned && - - // Support: Promises/A+ section 2.3.4 - // https://promisesaplus.com/#point-64 - // Only check objects and functions for thenability - ( typeof returned === "object" || - typeof returned === "function" ) && - returned.then; - - // Handle a returned thenable - if ( isFunction( then ) ) { - - // Special processors (notify) just wait for resolution - if ( special ) { - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ) - ); - - // Normal processors (resolve) also hook into progress - } else { - - // ...and disregard older resolution values - maxDepth++; - - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ), - resolve( maxDepth, deferred, Identity, - deferred.notifyWith ) - ); - } - - // Handle all other returned values - } else { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Identity ) { - that = undefined; - args = [ returned ]; - } - - // Process the value(s) - // Default process is resolve - ( special || deferred.resolveWith )( that, args ); - } - }, - - // Only normal processors (resolve) catch and reject exceptions - process = special ? - mightThrow : - function() { - try { - mightThrow(); - } catch ( e ) { - - if ( jQuery.Deferred.exceptionHook ) { - jQuery.Deferred.exceptionHook( e, - process.error ); - } - - // Support: Promises/A+ section 2.3.3.3.4.1 - // https://promisesaplus.com/#point-61 - // Ignore post-resolution exceptions - if ( depth + 1 >= maxDepth ) { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Thrower ) { - that = undefined; - args = [ e ]; - } - - deferred.rejectWith( that, args ); - } - } - }; - - // Support: Promises/A+ section 2.3.3.3.1 - // https://promisesaplus.com/#point-57 - // Re-resolve promises immediately to dodge false rejection from - // subsequent errors - if ( depth ) { - process(); - } else { - - // Call an optional hook to record the error, in case of exception - // since it's otherwise lost when execution goes async - if ( jQuery.Deferred.getErrorHook ) { - process.error = jQuery.Deferred.getErrorHook(); - - // The deprecated alias of the above. While the name suggests - // returning the stack, not an error instance, jQuery just passes - // it directly to `console.warn` so both will work; an instance - // just better cooperates with source maps. - } else if ( jQuery.Deferred.getStackHook ) { - process.error = jQuery.Deferred.getStackHook(); - } - window.setTimeout( process ); - } - }; - } - - return jQuery.Deferred( function( newDefer ) { - - // progress_handlers.add( ... ) - tuples[ 0 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onProgress ) ? - onProgress : - Identity, - newDefer.notifyWith - ) - ); - - // fulfilled_handlers.add( ... ) - tuples[ 1 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onFulfilled ) ? - onFulfilled : - Identity - ) - ); - - // rejected_handlers.add( ... ) - tuples[ 2 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onRejected ) ? - onRejected : - Thrower - ) - ); - } ).promise(); - }, - - // Get a promise for this deferred - // If obj is provided, the promise aspect is added to the object - promise: function( obj ) { - return obj != null ? jQuery.extend( obj, promise ) : promise; - } - }, - deferred = {}; - - // Add list-specific methods - jQuery.each( tuples, function( i, tuple ) { - var list = tuple[ 2 ], - stateString = tuple[ 5 ]; - - // promise.progress = list.add - // promise.done = list.add - // promise.fail = list.add - promise[ tuple[ 1 ] ] = list.add; - - // Handle state - if ( stateString ) { - list.add( - function() { - - // state = "resolved" (i.e., fulfilled) - // state = "rejected" - state = stateString; - }, - - // rejected_callbacks.disable - // fulfilled_callbacks.disable - tuples[ 3 - i ][ 2 ].disable, - - // rejected_handlers.disable - // fulfilled_handlers.disable - tuples[ 3 - i ][ 3 ].disable, - - // progress_callbacks.lock - tuples[ 0 ][ 2 ].lock, - - // progress_handlers.lock - tuples[ 0 ][ 3 ].lock - ); - } - - // progress_handlers.fire - // fulfilled_handlers.fire - // rejected_handlers.fire - list.add( tuple[ 3 ].fire ); - - // deferred.notify = function() { deferred.notifyWith(...) } - // deferred.resolve = function() { deferred.resolveWith(...) } - // deferred.reject = function() { deferred.rejectWith(...) } - deferred[ tuple[ 0 ] ] = function() { - deferred[ tuple[ 0 ] + "With" ]( this === deferred ? undefined : this, arguments ); - return this; - }; - - // deferred.notifyWith = list.fireWith - // deferred.resolveWith = list.fireWith - // deferred.rejectWith = list.fireWith - deferred[ tuple[ 0 ] + "With" ] = list.fireWith; - } ); - - // Make the deferred a promise - promise.promise( deferred ); - - // Call given func if any - if ( func ) { - func.call( deferred, deferred ); - } - - // All done! - return deferred; - }, - - // Deferred helper - when: function( singleValue ) { - var - - // count of uncompleted subordinates - remaining = arguments.length, - - // count of unprocessed arguments - i = remaining, - - // subordinate fulfillment data - resolveContexts = Array( i ), - resolveValues = slice.call( arguments ), - - // the primary Deferred - primary = jQuery.Deferred(), - - // subordinate callback factory - updateFunc = function( i ) { - return function( value ) { - resolveContexts[ i ] = this; - resolveValues[ i ] = arguments.length > 1 ? slice.call( arguments ) : value; - if ( !( --remaining ) ) { - primary.resolveWith( resolveContexts, resolveValues ); - } - }; - }; - - // Single- and empty arguments are adopted like Promise.resolve - if ( remaining <= 1 ) { - adoptValue( singleValue, primary.done( updateFunc( i ) ).resolve, primary.reject, - !remaining ); - - // Use .then() to unwrap secondary thenables (cf. gh-3000) - if ( primary.state() === "pending" || - isFunction( resolveValues[ i ] && resolveValues[ i ].then ) ) { - - return primary.then(); - } - } - - // Multiple arguments are aggregated like Promise.all array elements - while ( i-- ) { - adoptValue( resolveValues[ i ], updateFunc( i ), primary.reject ); - } - - return primary.promise(); - } -} ); - - -// These usually indicate a programmer mistake during development, -// warn about them ASAP rather than swallowing them by default. -var rerrorNames = /^(Eval|Internal|Range|Reference|Syntax|Type|URI)Error$/; - -// If `jQuery.Deferred.getErrorHook` is defined, `asyncError` is an error -// captured before the async barrier to get the original error cause -// which may otherwise be hidden. -jQuery.Deferred.exceptionHook = function( error, asyncError ) { - - // Support: IE 8 - 9 only - // Console exists when dev tools are open, which can happen at any time - if ( window.console && window.console.warn && error && rerrorNames.test( error.name ) ) { - window.console.warn( "jQuery.Deferred exception: " + error.message, - error.stack, asyncError ); - } -}; - - - - -jQuery.readyException = function( error ) { - window.setTimeout( function() { - throw error; - } ); -}; - - - - -// The deferred used on DOM ready -var readyList = jQuery.Deferred(); - -jQuery.fn.ready = function( fn ) { - - readyList - .then( fn ) - - // Wrap jQuery.readyException in a function so that the lookup - // happens at the time of error handling instead of callback - // registration. - .catch( function( error ) { - jQuery.readyException( error ); - } ); - - return this; -}; - -jQuery.extend( { - - // Is the DOM ready to be used? Set to true once it occurs. - isReady: false, - - // A counter to track how many items to wait for before - // the ready event fires. See trac-6781 - readyWait: 1, - - // Handle when the DOM is ready - ready: function( wait ) { - - // Abort if there are pending holds or we're already ready - if ( wait === true ? --jQuery.readyWait : jQuery.isReady ) { - return; - } - - // Remember that the DOM is ready - jQuery.isReady = true; - - // If a normal DOM Ready event fired, decrement, and wait if need be - if ( wait !== true && --jQuery.readyWait > 0 ) { - return; - } - - // If there are functions bound, to execute - readyList.resolveWith( document, [ jQuery ] ); - } -} ); - -jQuery.ready.then = readyList.then; - -// The ready event handler and self cleanup method -function completed() { - document.removeEventListener( "DOMContentLoaded", completed ); - window.removeEventListener( "load", completed ); - jQuery.ready(); -} - -// Catch cases where $(document).ready() is called -// after the browser event has already occurred. -// Support: IE <=9 - 10 only -// Older IE sometimes signals "interactive" too soon -if ( document.readyState === "complete" || - ( document.readyState !== "loading" && !document.documentElement.doScroll ) ) { - - // Handle it asynchronously to allow scripts the opportunity to delay ready - window.setTimeout( jQuery.ready ); - -} else { - - // Use the handy event callback - document.addEventListener( "DOMContentLoaded", completed ); - - // A fallback to window.onload, that will always work - window.addEventListener( "load", completed ); -} - - - - -// Multifunctional method to get and set values of a collection -// The value/s can optionally be executed if it's a function -var access = function( elems, fn, key, value, chainable, emptyGet, raw ) { - var i = 0, - len = elems.length, - bulk = key == null; - - // Sets many values - if ( toType( key ) === "object" ) { - chainable = true; - for ( i in key ) { - access( elems, fn, i, key[ i ], true, emptyGet, raw ); - } - - // Sets one value - } else if ( value !== undefined ) { - chainable = true; - - if ( !isFunction( value ) ) { - raw = true; - } - - if ( bulk ) { - - // Bulk operations run against the entire set - if ( raw ) { - fn.call( elems, value ); - fn = null; - - // ...except when executing function values - } else { - bulk = fn; - fn = function( elem, _key, value ) { - return bulk.call( jQuery( elem ), value ); - }; - } - } - - if ( fn ) { - for ( ; i < len; i++ ) { - fn( - elems[ i ], key, raw ? - value : - value.call( elems[ i ], i, fn( elems[ i ], key ) ) - ); - } - } - } - - if ( chainable ) { - return elems; - } - - // Gets - if ( bulk ) { - return fn.call( elems ); - } - - return len ? fn( elems[ 0 ], key ) : emptyGet; -}; - - -// Matches dashed string for camelizing -var rmsPrefix = /^-ms-/, - rdashAlpha = /-([a-z])/g; - -// Used by camelCase as callback to replace() -function fcamelCase( _all, letter ) { - return letter.toUpperCase(); -} - -// Convert dashed to camelCase; used by the css and data modules -// Support: IE <=9 - 11, Edge 12 - 15 -// Microsoft forgot to hump their vendor prefix (trac-9572) -function camelCase( string ) { - return string.replace( rmsPrefix, "ms-" ).replace( rdashAlpha, fcamelCase ); -} -var acceptData = function( owner ) { - - // Accepts only: - // - Node - // - Node.ELEMENT_NODE - // - Node.DOCUMENT_NODE - // - Object - // - Any - return owner.nodeType === 1 || owner.nodeType === 9 || !( +owner.nodeType ); -}; - - - - -function Data() { - this.expando = jQuery.expando + Data.uid++; -} - -Data.uid = 1; - -Data.prototype = { - - cache: function( owner ) { - - // Check if the owner object already has a cache - var value = owner[ this.expando ]; - - // If not, create one - if ( !value ) { - value = {}; - - // We can accept data for non-element nodes in modern browsers, - // but we should not, see trac-8335. - // Always return an empty object. - if ( acceptData( owner ) ) { - - // If it is a node unlikely to be stringify-ed or looped over - // use plain assignment - if ( owner.nodeType ) { - owner[ this.expando ] = value; - - // Otherwise secure it in a non-enumerable property - // configurable must be true to allow the property to be - // deleted when data is removed - } else { - Object.defineProperty( owner, this.expando, { - value: value, - configurable: true - } ); - } - } - } - - return value; - }, - set: function( owner, data, value ) { - var prop, - cache = this.cache( owner ); - - // Handle: [ owner, key, value ] args - // Always use camelCase key (gh-2257) - if ( typeof data === "string" ) { - cache[ camelCase( data ) ] = value; - - // Handle: [ owner, { properties } ] args - } else { - - // Copy the properties one-by-one to the cache object - for ( prop in data ) { - cache[ camelCase( prop ) ] = data[ prop ]; - } - } - return cache; - }, - get: function( owner, key ) { - return key === undefined ? - this.cache( owner ) : - - // Always use camelCase key (gh-2257) - owner[ this.expando ] && owner[ this.expando ][ camelCase( key ) ]; - }, - access: function( owner, key, value ) { - - // In cases where either: - // - // 1. No key was specified - // 2. A string key was specified, but no value provided - // - // Take the "read" path and allow the get method to determine - // which value to return, respectively either: - // - // 1. The entire cache object - // 2. The data stored at the key - // - if ( key === undefined || - ( ( key && typeof key === "string" ) && value === undefined ) ) { - - return this.get( owner, key ); - } - - // When the key is not a string, or both a key and value - // are specified, set or extend (existing objects) with either: - // - // 1. An object of properties - // 2. A key and value - // - this.set( owner, key, value ); - - // Since the "set" path can have two possible entry points - // return the expected data based on which path was taken[*] - return value !== undefined ? value : key; - }, - remove: function( owner, key ) { - var i, - cache = owner[ this.expando ]; - - if ( cache === undefined ) { - return; - } - - if ( key !== undefined ) { - - // Support array or space separated string of keys - if ( Array.isArray( key ) ) { - - // If key is an array of keys... - // We always set camelCase keys, so remove that. - key = key.map( camelCase ); - } else { - key = camelCase( key ); - - // If a key with the spaces exists, use it. - // Otherwise, create an array by matching non-whitespace - key = key in cache ? - [ key ] : - ( key.match( rnothtmlwhite ) || [] ); - } - - i = key.length; - - while ( i-- ) { - delete cache[ key[ i ] ]; - } - } - - // Remove the expando if there's no more data - if ( key === undefined || jQuery.isEmptyObject( cache ) ) { - - // Support: Chrome <=35 - 45 - // Webkit & Blink performance suffers when deleting properties - // from DOM nodes, so set to undefined instead - // https://bugs.chromium.org/p/chromium/issues/detail?id=378607 (bug restricted) - if ( owner.nodeType ) { - owner[ this.expando ] = undefined; - } else { - delete owner[ this.expando ]; - } - } - }, - hasData: function( owner ) { - var cache = owner[ this.expando ]; - return cache !== undefined && !jQuery.isEmptyObject( cache ); - } -}; -var dataPriv = new Data(); - -var dataUser = new Data(); - - - -// Implementation Summary -// -// 1. Enforce API surface and semantic compatibility with 1.9.x branch -// 2. Improve the module's maintainability by reducing the storage -// paths to a single mechanism. -// 3. Use the same single mechanism to support "private" and "user" data. -// 4. _Never_ expose "private" data to user code (TODO: Drop _data, _removeData) -// 5. Avoid exposing implementation details on user objects (eg. expando properties) -// 6. Provide a clear path for implementation upgrade to WeakMap in 2014 - -var rbrace = /^(?:\{[\w\W]*\}|\[[\w\W]*\])$/, - rmultiDash = /[A-Z]/g; - -function getData( data ) { - if ( data === "true" ) { - return true; - } - - if ( data === "false" ) { - return false; - } - - if ( data === "null" ) { - return null; - } - - // Only convert to a number if it doesn't change the string - if ( data === +data + "" ) { - return +data; - } - - if ( rbrace.test( data ) ) { - return JSON.parse( data ); - } - - return data; -} - -function dataAttr( elem, key, data ) { - var name; - - // If nothing was found internally, try to fetch any - // data from the HTML5 data-* attribute - if ( data === undefined && elem.nodeType === 1 ) { - name = "data-" + key.replace( rmultiDash, "-$&" ).toLowerCase(); - data = elem.getAttribute( name ); - - if ( typeof data === "string" ) { - try { - data = getData( data ); - } catch ( e ) {} - - // Make sure we set the data so it isn't changed later - dataUser.set( elem, key, data ); - } else { - data = undefined; - } - } - return data; -} - -jQuery.extend( { - hasData: function( elem ) { - return dataUser.hasData( elem ) || dataPriv.hasData( elem ); - }, - - data: function( elem, name, data ) { - return dataUser.access( elem, name, data ); - }, - - removeData: function( elem, name ) { - dataUser.remove( elem, name ); - }, - - // TODO: Now that all calls to _data and _removeData have been replaced - // with direct calls to dataPriv methods, these can be deprecated. - _data: function( elem, name, data ) { - return dataPriv.access( elem, name, data ); - }, - - _removeData: function( elem, name ) { - dataPriv.remove( elem, name ); - } -} ); - -jQuery.fn.extend( { - data: function( key, value ) { - var i, name, data, - elem = this[ 0 ], - attrs = elem && elem.attributes; - - // Gets all values - if ( key === undefined ) { - if ( this.length ) { - data = dataUser.get( elem ); - - if ( elem.nodeType === 1 && !dataPriv.get( elem, "hasDataAttrs" ) ) { - i = attrs.length; - while ( i-- ) { - - // Support: IE 11 only - // The attrs elements can be null (trac-14894) - if ( attrs[ i ] ) { - name = attrs[ i ].name; - if ( name.indexOf( "data-" ) === 0 ) { - name = camelCase( name.slice( 5 ) ); - dataAttr( elem, name, data[ name ] ); - } - } - } - dataPriv.set( elem, "hasDataAttrs", true ); - } - } - - return data; - } - - // Sets multiple values - if ( typeof key === "object" ) { - return this.each( function() { - dataUser.set( this, key ); - } ); - } - - return access( this, function( value ) { - var data; - - // The calling jQuery object (element matches) is not empty - // (and therefore has an element appears at this[ 0 ]) and the - // `value` parameter was not undefined. An empty jQuery object - // will result in `undefined` for elem = this[ 0 ] which will - // throw an exception if an attempt to read a data cache is made. - if ( elem && value === undefined ) { - - // Attempt to get data from the cache - // The key will always be camelCased in Data - data = dataUser.get( elem, key ); - if ( data !== undefined ) { - return data; - } - - // Attempt to "discover" the data in - // HTML5 custom data-* attrs - data = dataAttr( elem, key ); - if ( data !== undefined ) { - return data; - } - - // We tried really hard, but the data doesn't exist. - return; - } - - // Set the data... - this.each( function() { - - // We always store the camelCased key - dataUser.set( this, key, value ); - } ); - }, null, value, arguments.length > 1, null, true ); - }, - - removeData: function( key ) { - return this.each( function() { - dataUser.remove( this, key ); - } ); - } -} ); - - -jQuery.extend( { - queue: function( elem, type, data ) { - var queue; - - if ( elem ) { - type = ( type || "fx" ) + "queue"; - queue = dataPriv.get( elem, type ); - - // Speed up dequeue by getting out quickly if this is just a lookup - if ( data ) { - if ( !queue || Array.isArray( data ) ) { - queue = dataPriv.access( elem, type, jQuery.makeArray( data ) ); - } else { - queue.push( data ); - } - } - return queue || []; - } - }, - - dequeue: function( elem, type ) { - type = type || "fx"; - - var queue = jQuery.queue( elem, type ), - startLength = queue.length, - fn = queue.shift(), - hooks = jQuery._queueHooks( elem, type ), - next = function() { - jQuery.dequeue( elem, type ); - }; - - // If the fx queue is dequeued, always remove the progress sentinel - if ( fn === "inprogress" ) { - fn = queue.shift(); - startLength--; - } - - if ( fn ) { - - // Add a progress sentinel to prevent the fx queue from being - // automatically dequeued - if ( type === "fx" ) { - queue.unshift( "inprogress" ); - } - - // Clear up the last queue stop function - delete hooks.stop; - fn.call( elem, next, hooks ); - } - - if ( !startLength && hooks ) { - hooks.empty.fire(); - } - }, - - // Not public - generate a queueHooks object, or return the current one - _queueHooks: function( elem, type ) { - var key = type + "queueHooks"; - return dataPriv.get( elem, key ) || dataPriv.access( elem, key, { - empty: jQuery.Callbacks( "once memory" ).add( function() { - dataPriv.remove( elem, [ type + "queue", key ] ); - } ) - } ); - } -} ); - -jQuery.fn.extend( { - queue: function( type, data ) { - var setter = 2; - - if ( typeof type !== "string" ) { - data = type; - type = "fx"; - setter--; - } - - if ( arguments.length < setter ) { - return jQuery.queue( this[ 0 ], type ); - } - - return data === undefined ? - this : - this.each( function() { - var queue = jQuery.queue( this, type, data ); - - // Ensure a hooks for this queue - jQuery._queueHooks( this, type ); - - if ( type === "fx" && queue[ 0 ] !== "inprogress" ) { - jQuery.dequeue( this, type ); - } - } ); - }, - dequeue: function( type ) { - return this.each( function() { - jQuery.dequeue( this, type ); - } ); - }, - clearQueue: function( type ) { - return this.queue( type || "fx", [] ); - }, - - // Get a promise resolved when queues of a certain type - // are emptied (fx is the type by default) - promise: function( type, obj ) { - var tmp, - count = 1, - defer = jQuery.Deferred(), - elements = this, - i = this.length, - resolve = function() { - if ( !( --count ) ) { - defer.resolveWith( elements, [ elements ] ); - } - }; - - if ( typeof type !== "string" ) { - obj = type; - type = undefined; - } - type = type || "fx"; - - while ( i-- ) { - tmp = dataPriv.get( elements[ i ], type + "queueHooks" ); - if ( tmp && tmp.empty ) { - count++; - tmp.empty.add( resolve ); - } - } - resolve(); - return defer.promise( obj ); - } -} ); -var pnum = ( /[+-]?(?:\d*\.|)\d+(?:[eE][+-]?\d+|)/ ).source; - -var rcssNum = new RegExp( "^(?:([+-])=|)(" + pnum + ")([a-z%]*)$", "i" ); - - -var cssExpand = [ "Top", "Right", "Bottom", "Left" ]; - -var documentElement = document.documentElement; - - - - var isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ); - }, - composed = { composed: true }; - - // Support: IE 9 - 11+, Edge 12 - 18+, iOS 10.0 - 10.2 only - // Check attachment across shadow DOM boundaries when possible (gh-3504) - // Support: iOS 10.0-10.2 only - // Early iOS 10 versions support `attachShadow` but not `getRootNode`, - // leading to errors. We need to check for `getRootNode`. - if ( documentElement.getRootNode ) { - isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ) || - elem.getRootNode( composed ) === elem.ownerDocument; - }; - } -var isHiddenWithinTree = function( elem, el ) { - - // isHiddenWithinTree might be called from jQuery#filter function; - // in that case, element will be second argument - elem = el || elem; - - // Inline style trumps all - return elem.style.display === "none" || - elem.style.display === "" && - - // Otherwise, check computed style - // Support: Firefox <=43 - 45 - // Disconnected elements can have computed display: none, so first confirm that elem is - // in the document. - isAttached( elem ) && - - jQuery.css( elem, "display" ) === "none"; - }; - - - -function adjustCSS( elem, prop, valueParts, tween ) { - var adjusted, scale, - maxIterations = 20, - currentValue = tween ? - function() { - return tween.cur(); - } : - function() { - return jQuery.css( elem, prop, "" ); - }, - initial = currentValue(), - unit = valueParts && valueParts[ 3 ] || ( jQuery.cssNumber[ prop ] ? "" : "px" ), - - // Starting value computation is required for potential unit mismatches - initialInUnit = elem.nodeType && - ( jQuery.cssNumber[ prop ] || unit !== "px" && +initial ) && - rcssNum.exec( jQuery.css( elem, prop ) ); - - if ( initialInUnit && initialInUnit[ 3 ] !== unit ) { - - // Support: Firefox <=54 - // Halve the iteration target value to prevent interference from CSS upper bounds (gh-2144) - initial = initial / 2; - - // Trust units reported by jQuery.css - unit = unit || initialInUnit[ 3 ]; - - // Iteratively approximate from a nonzero starting point - initialInUnit = +initial || 1; - - while ( maxIterations-- ) { - - // Evaluate and update our best guess (doubling guesses that zero out). - // Finish if the scale equals or crosses 1 (making the old*new product non-positive). - jQuery.style( elem, prop, initialInUnit + unit ); - if ( ( 1 - scale ) * ( 1 - ( scale = currentValue() / initial || 0.5 ) ) <= 0 ) { - maxIterations = 0; - } - initialInUnit = initialInUnit / scale; - - } - - initialInUnit = initialInUnit * 2; - jQuery.style( elem, prop, initialInUnit + unit ); - - // Make sure we update the tween properties later on - valueParts = valueParts || []; - } - - if ( valueParts ) { - initialInUnit = +initialInUnit || +initial || 0; - - // Apply relative offset (+=/-=) if specified - adjusted = valueParts[ 1 ] ? - initialInUnit + ( valueParts[ 1 ] + 1 ) * valueParts[ 2 ] : - +valueParts[ 2 ]; - if ( tween ) { - tween.unit = unit; - tween.start = initialInUnit; - tween.end = adjusted; - } - } - return adjusted; -} - - -var defaultDisplayMap = {}; - -function getDefaultDisplay( elem ) { - var temp, - doc = elem.ownerDocument, - nodeName = elem.nodeName, - display = defaultDisplayMap[ nodeName ]; - - if ( display ) { - return display; - } - - temp = doc.body.appendChild( doc.createElement( nodeName ) ); - display = jQuery.css( temp, "display" ); - - temp.parentNode.removeChild( temp ); - - if ( display === "none" ) { - display = "block"; - } - defaultDisplayMap[ nodeName ] = display; - - return display; -} - -function showHide( elements, show ) { - var display, elem, - values = [], - index = 0, - length = elements.length; - - // Determine new display value for elements that need to change - for ( ; index < length; index++ ) { - elem = elements[ index ]; - if ( !elem.style ) { - continue; - } - - display = elem.style.display; - if ( show ) { - - // Since we force visibility upon cascade-hidden elements, an immediate (and slow) - // check is required in this first loop unless we have a nonempty display value (either - // inline or about-to-be-restored) - if ( display === "none" ) { - values[ index ] = dataPriv.get( elem, "display" ) || null; - if ( !values[ index ] ) { - elem.style.display = ""; - } - } - if ( elem.style.display === "" && isHiddenWithinTree( elem ) ) { - values[ index ] = getDefaultDisplay( elem ); - } - } else { - if ( display !== "none" ) { - values[ index ] = "none"; - - // Remember what we're overwriting - dataPriv.set( elem, "display", display ); - } - } - } - - // Set the display of the elements in a second loop to avoid constant reflow - for ( index = 0; index < length; index++ ) { - if ( values[ index ] != null ) { - elements[ index ].style.display = values[ index ]; - } - } - - return elements; -} - -jQuery.fn.extend( { - show: function() { - return showHide( this, true ); - }, - hide: function() { - return showHide( this ); - }, - toggle: function( state ) { - if ( typeof state === "boolean" ) { - return state ? this.show() : this.hide(); - } - - return this.each( function() { - if ( isHiddenWithinTree( this ) ) { - jQuery( this ).show(); - } else { - jQuery( this ).hide(); - } - } ); - } -} ); -var rcheckableType = ( /^(?:checkbox|radio)$/i ); - -var rtagName = ( /<([a-z][^\/\0>\x20\t\r\n\f]*)/i ); - -var rscriptType = ( /^$|^module$|\/(?:java|ecma)script/i ); - - - -( function() { - var fragment = document.createDocumentFragment(), - div = fragment.appendChild( document.createElement( "div" ) ), - input = document.createElement( "input" ); - - // Support: Android 4.0 - 4.3 only - // Check state lost if the name is set (trac-11217) - // Support: Windows Web Apps (WWA) - // `name` and `type` must use .setAttribute for WWA (trac-14901) - input.setAttribute( "type", "radio" ); - input.setAttribute( "checked", "checked" ); - input.setAttribute( "name", "t" ); - - div.appendChild( input ); - - // Support: Android <=4.1 only - // Older WebKit doesn't clone checked state correctly in fragments - support.checkClone = div.cloneNode( true ).cloneNode( true ).lastChild.checked; - - // Support: IE <=11 only - // Make sure textarea (and checkbox) defaultValue is properly cloned - div.innerHTML = ""; - support.noCloneChecked = !!div.cloneNode( true ).lastChild.defaultValue; - - // Support: IE <=9 only - // IE <=9 replaces "; - support.option = !!div.lastChild; -} )(); - - -// We have to close these tags to support XHTML (trac-13200) -var wrapMap = { - - // XHTML parsers do not magically insert elements in the - // same way that tag soup parsers do. So we cannot shorten - // this by omitting or other required elements. - thead: [ 1, "", "
" ], - col: [ 2, "", "
" ], - tr: [ 2, "", "
" ], - td: [ 3, "", "
" ], - - _default: [ 0, "", "" ] -}; - -wrapMap.tbody = wrapMap.tfoot = wrapMap.colgroup = wrapMap.caption = wrapMap.thead; -wrapMap.th = wrapMap.td; - -// Support: IE <=9 only -if ( !support.option ) { - wrapMap.optgroup = wrapMap.option = [ 1, "" ]; -} - - -function getAll( context, tag ) { - - // Support: IE <=9 - 11 only - // Use typeof to avoid zero-argument method invocation on host objects (trac-15151) - var ret; - - if ( typeof context.getElementsByTagName !== "undefined" ) { - ret = context.getElementsByTagName( tag || "*" ); - - } else if ( typeof context.querySelectorAll !== "undefined" ) { - ret = context.querySelectorAll( tag || "*" ); - - } else { - ret = []; - } - - if ( tag === undefined || tag && nodeName( context, tag ) ) { - return jQuery.merge( [ context ], ret ); - } - - return ret; -} - - -// Mark scripts as having already been evaluated -function setGlobalEval( elems, refElements ) { - var i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - dataPriv.set( - elems[ i ], - "globalEval", - !refElements || dataPriv.get( refElements[ i ], "globalEval" ) - ); - } -} - - -var rhtml = /<|&#?\w+;/; - -function buildFragment( elems, context, scripts, selection, ignored ) { - var elem, tmp, tag, wrap, attached, j, - fragment = context.createDocumentFragment(), - nodes = [], - i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - elem = elems[ i ]; - - if ( elem || elem === 0 ) { - - // Add nodes directly - if ( toType( elem ) === "object" ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, elem.nodeType ? [ elem ] : elem ); - - // Convert non-html into a text node - } else if ( !rhtml.test( elem ) ) { - nodes.push( context.createTextNode( elem ) ); - - // Convert html into DOM nodes - } else { - tmp = tmp || fragment.appendChild( context.createElement( "div" ) ); - - // Deserialize a standard representation - tag = ( rtagName.exec( elem ) || [ "", "" ] )[ 1 ].toLowerCase(); - wrap = wrapMap[ tag ] || wrapMap._default; - tmp.innerHTML = wrap[ 1 ] + jQuery.htmlPrefilter( elem ) + wrap[ 2 ]; - - // Descend through wrappers to the right content - j = wrap[ 0 ]; - while ( j-- ) { - tmp = tmp.lastChild; - } - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, tmp.childNodes ); - - // Remember the top-level container - tmp = fragment.firstChild; - - // Ensure the created nodes are orphaned (trac-12392) - tmp.textContent = ""; - } - } - } - - // Remove wrapper from fragment - fragment.textContent = ""; - - i = 0; - while ( ( elem = nodes[ i++ ] ) ) { - - // Skip elements already in the context collection (trac-4087) - if ( selection && jQuery.inArray( elem, selection ) > -1 ) { - if ( ignored ) { - ignored.push( elem ); - } - continue; - } - - attached = isAttached( elem ); - - // Append to fragment - tmp = getAll( fragment.appendChild( elem ), "script" ); - - // Preserve script evaluation history - if ( attached ) { - setGlobalEval( tmp ); - } - - // Capture executables - if ( scripts ) { - j = 0; - while ( ( elem = tmp[ j++ ] ) ) { - if ( rscriptType.test( elem.type || "" ) ) { - scripts.push( elem ); - } - } - } - } - - return fragment; -} - - -var rtypenamespace = /^([^.]*)(?:\.(.+)|)/; - -function returnTrue() { - return true; -} - -function returnFalse() { - return false; -} - -function on( elem, types, selector, data, fn, one ) { - var origFn, type; - - // Types can be a map of types/handlers - if ( typeof types === "object" ) { - - // ( types-Object, selector, data ) - if ( typeof selector !== "string" ) { - - // ( types-Object, data ) - data = data || selector; - selector = undefined; - } - for ( type in types ) { - on( elem, type, selector, data, types[ type ], one ); - } - return elem; - } - - if ( data == null && fn == null ) { - - // ( types, fn ) - fn = selector; - data = selector = undefined; - } else if ( fn == null ) { - if ( typeof selector === "string" ) { - - // ( types, selector, fn ) - fn = data; - data = undefined; - } else { - - // ( types, data, fn ) - fn = data; - data = selector; - selector = undefined; - } - } - if ( fn === false ) { - fn = returnFalse; - } else if ( !fn ) { - return elem; - } - - if ( one === 1 ) { - origFn = fn; - fn = function( event ) { - - // Can use an empty set, since event contains the info - jQuery().off( event ); - return origFn.apply( this, arguments ); - }; - - // Use same guid so caller can remove using origFn - fn.guid = origFn.guid || ( origFn.guid = jQuery.guid++ ); - } - return elem.each( function() { - jQuery.event.add( this, types, fn, data, selector ); - } ); -} - -/* - * Helper functions for managing events -- not part of the public interface. - * Props to Dean Edwards' addEvent library for many of the ideas. - */ -jQuery.event = { - - global: {}, - - add: function( elem, types, handler, data, selector ) { - - var handleObjIn, eventHandle, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.get( elem ); - - // Only attach events to objects that accept data - if ( !acceptData( elem ) ) { - return; - } - - // Caller can pass in an object of custom data in lieu of the handler - if ( handler.handler ) { - handleObjIn = handler; - handler = handleObjIn.handler; - selector = handleObjIn.selector; - } - - // Ensure that invalid selectors throw exceptions at attach time - // Evaluate against documentElement in case elem is a non-element node (e.g., document) - if ( selector ) { - jQuery.find.matchesSelector( documentElement, selector ); - } - - // Make sure that the handler has a unique ID, used to find/remove it later - if ( !handler.guid ) { - handler.guid = jQuery.guid++; - } - - // Init the element's event structure and main handler, if this is the first - if ( !( events = elemData.events ) ) { - events = elemData.events = Object.create( null ); - } - if ( !( eventHandle = elemData.handle ) ) { - eventHandle = elemData.handle = function( e ) { - - // Discard the second event of a jQuery.event.trigger() and - // when an event is called after a page has unloaded - return typeof jQuery !== "undefined" && jQuery.event.triggered !== e.type ? - jQuery.event.dispatch.apply( elem, arguments ) : undefined; - }; - } - - // Handle multiple events separated by a space - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // There *must* be a type, no attaching namespace-only handlers - if ( !type ) { - continue; - } - - // If event changes its type, use the special event handlers for the changed type - special = jQuery.event.special[ type ] || {}; - - // If selector defined, determine special event api type, otherwise given type - type = ( selector ? special.delegateType : special.bindType ) || type; - - // Update special based on newly reset type - special = jQuery.event.special[ type ] || {}; - - // handleObj is passed to all event handlers - handleObj = jQuery.extend( { - type: type, - origType: origType, - data: data, - handler: handler, - guid: handler.guid, - selector: selector, - needsContext: selector && jQuery.expr.match.needsContext.test( selector ), - namespace: namespaces.join( "." ) - }, handleObjIn ); - - // Init the event handler queue if we're the first - if ( !( handlers = events[ type ] ) ) { - handlers = events[ type ] = []; - handlers.delegateCount = 0; - - // Only use addEventListener if the special events handler returns false - if ( !special.setup || - special.setup.call( elem, data, namespaces, eventHandle ) === false ) { - - if ( elem.addEventListener ) { - elem.addEventListener( type, eventHandle ); - } - } - } - - if ( special.add ) { - special.add.call( elem, handleObj ); - - if ( !handleObj.handler.guid ) { - handleObj.handler.guid = handler.guid; - } - } - - // Add to the element's handler list, delegates in front - if ( selector ) { - handlers.splice( handlers.delegateCount++, 0, handleObj ); - } else { - handlers.push( handleObj ); - } - - // Keep track of which events have ever been used, for event optimization - jQuery.event.global[ type ] = true; - } - - }, - - // Detach an event or set of events from an element - remove: function( elem, types, handler, selector, mappedTypes ) { - - var j, origCount, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.hasData( elem ) && dataPriv.get( elem ); - - if ( !elemData || !( events = elemData.events ) ) { - return; - } - - // Once for each type.namespace in types; type may be omitted - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // Unbind all events (on this namespace, if provided) for the element - if ( !type ) { - for ( type in events ) { - jQuery.event.remove( elem, type + types[ t ], handler, selector, true ); - } - continue; - } - - special = jQuery.event.special[ type ] || {}; - type = ( selector ? special.delegateType : special.bindType ) || type; - handlers = events[ type ] || []; - tmp = tmp[ 2 ] && - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ); - - // Remove matching events - origCount = j = handlers.length; - while ( j-- ) { - handleObj = handlers[ j ]; - - if ( ( mappedTypes || origType === handleObj.origType ) && - ( !handler || handler.guid === handleObj.guid ) && - ( !tmp || tmp.test( handleObj.namespace ) ) && - ( !selector || selector === handleObj.selector || - selector === "**" && handleObj.selector ) ) { - handlers.splice( j, 1 ); - - if ( handleObj.selector ) { - handlers.delegateCount--; - } - if ( special.remove ) { - special.remove.call( elem, handleObj ); - } - } - } - - // Remove generic event handler if we removed something and no more handlers exist - // (avoids potential for endless recursion during removal of special event handlers) - if ( origCount && !handlers.length ) { - if ( !special.teardown || - special.teardown.call( elem, namespaces, elemData.handle ) === false ) { - - jQuery.removeEvent( elem, type, elemData.handle ); - } - - delete events[ type ]; - } - } - - // Remove data and the expando if it's no longer used - if ( jQuery.isEmptyObject( events ) ) { - dataPriv.remove( elem, "handle events" ); - } - }, - - dispatch: function( nativeEvent ) { - - var i, j, ret, matched, handleObj, handlerQueue, - args = new Array( arguments.length ), - - // Make a writable jQuery.Event from the native event object - event = jQuery.event.fix( nativeEvent ), - - handlers = ( - dataPriv.get( this, "events" ) || Object.create( null ) - )[ event.type ] || [], - special = jQuery.event.special[ event.type ] || {}; - - // Use the fix-ed jQuery.Event rather than the (read-only) native event - args[ 0 ] = event; - - for ( i = 1; i < arguments.length; i++ ) { - args[ i ] = arguments[ i ]; - } - - event.delegateTarget = this; - - // Call the preDispatch hook for the mapped type, and let it bail if desired - if ( special.preDispatch && special.preDispatch.call( this, event ) === false ) { - return; - } - - // Determine handlers - handlerQueue = jQuery.event.handlers.call( this, event, handlers ); - - // Run delegates first; they may want to stop propagation beneath us - i = 0; - while ( ( matched = handlerQueue[ i++ ] ) && !event.isPropagationStopped() ) { - event.currentTarget = matched.elem; - - j = 0; - while ( ( handleObj = matched.handlers[ j++ ] ) && - !event.isImmediatePropagationStopped() ) { - - // If the event is namespaced, then each handler is only invoked if it is - // specially universal or its namespaces are a superset of the event's. - if ( !event.rnamespace || handleObj.namespace === false || - event.rnamespace.test( handleObj.namespace ) ) { - - event.handleObj = handleObj; - event.data = handleObj.data; - - ret = ( ( jQuery.event.special[ handleObj.origType ] || {} ).handle || - handleObj.handler ).apply( matched.elem, args ); - - if ( ret !== undefined ) { - if ( ( event.result = ret ) === false ) { - event.preventDefault(); - event.stopPropagation(); - } - } - } - } - } - - // Call the postDispatch hook for the mapped type - if ( special.postDispatch ) { - special.postDispatch.call( this, event ); - } - - return event.result; - }, - - handlers: function( event, handlers ) { - var i, handleObj, sel, matchedHandlers, matchedSelectors, - handlerQueue = [], - delegateCount = handlers.delegateCount, - cur = event.target; - - // Find delegate handlers - if ( delegateCount && - - // Support: IE <=9 - // Black-hole SVG instance trees (trac-13180) - cur.nodeType && - - // Support: Firefox <=42 - // Suppress spec-violating clicks indicating a non-primary pointer button (trac-3861) - // https://www.w3.org/TR/DOM-Level-3-Events/#event-type-click - // Support: IE 11 only - // ...but not arrow key "clicks" of radio inputs, which can have `button` -1 (gh-2343) - !( event.type === "click" && event.button >= 1 ) ) { - - for ( ; cur !== this; cur = cur.parentNode || this ) { - - // Don't check non-elements (trac-13208) - // Don't process clicks on disabled elements (trac-6911, trac-8165, trac-11382, trac-11764) - if ( cur.nodeType === 1 && !( event.type === "click" && cur.disabled === true ) ) { - matchedHandlers = []; - matchedSelectors = {}; - for ( i = 0; i < delegateCount; i++ ) { - handleObj = handlers[ i ]; - - // Don't conflict with Object.prototype properties (trac-13203) - sel = handleObj.selector + " "; - - if ( matchedSelectors[ sel ] === undefined ) { - matchedSelectors[ sel ] = handleObj.needsContext ? - jQuery( sel, this ).index( cur ) > -1 : - jQuery.find( sel, this, null, [ cur ] ).length; - } - if ( matchedSelectors[ sel ] ) { - matchedHandlers.push( handleObj ); - } - } - if ( matchedHandlers.length ) { - handlerQueue.push( { elem: cur, handlers: matchedHandlers } ); - } - } - } - } - - // Add the remaining (directly-bound) handlers - cur = this; - if ( delegateCount < handlers.length ) { - handlerQueue.push( { elem: cur, handlers: handlers.slice( delegateCount ) } ); - } - - return handlerQueue; - }, - - addProp: function( name, hook ) { - Object.defineProperty( jQuery.Event.prototype, name, { - enumerable: true, - configurable: true, - - get: isFunction( hook ) ? - function() { - if ( this.originalEvent ) { - return hook( this.originalEvent ); - } - } : - function() { - if ( this.originalEvent ) { - return this.originalEvent[ name ]; - } - }, - - set: function( value ) { - Object.defineProperty( this, name, { - enumerable: true, - configurable: true, - writable: true, - value: value - } ); - } - } ); - }, - - fix: function( originalEvent ) { - return originalEvent[ jQuery.expando ] ? - originalEvent : - new jQuery.Event( originalEvent ); - }, - - special: { - load: { - - // Prevent triggered image.load events from bubbling to window.load - noBubble: true - }, - click: { - - // Utilize native event to ensure correct state for checkable inputs - setup: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Claim the first handler - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - // dataPriv.set( el, "click", ... ) - leverageNative( el, "click", true ); - } - - // Return false to allow normal processing in the caller - return false; - }, - trigger: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Force setup before triggering a click - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - leverageNative( el, "click" ); - } - - // Return non-false to allow normal event-path propagation - return true; - }, - - // For cross-browser consistency, suppress native .click() on links - // Also prevent it if we're currently inside a leveraged native-event stack - _default: function( event ) { - var target = event.target; - return rcheckableType.test( target.type ) && - target.click && nodeName( target, "input" ) && - dataPriv.get( target, "click" ) || - nodeName( target, "a" ); - } - }, - - beforeunload: { - postDispatch: function( event ) { - - // Support: Firefox 20+ - // Firefox doesn't alert if the returnValue field is not set. - if ( event.result !== undefined && event.originalEvent ) { - event.originalEvent.returnValue = event.result; - } - } - } - } -}; - -// Ensure the presence of an event listener that handles manually-triggered -// synthetic events by interrupting progress until reinvoked in response to -// *native* events that it fires directly, ensuring that state changes have -// already occurred before other listeners are invoked. -function leverageNative( el, type, isSetup ) { - - // Missing `isSetup` indicates a trigger call, which must force setup through jQuery.event.add - if ( !isSetup ) { - if ( dataPriv.get( el, type ) === undefined ) { - jQuery.event.add( el, type, returnTrue ); - } - return; - } - - // Register the controller as a special universal handler for all event namespaces - dataPriv.set( el, type, false ); - jQuery.event.add( el, type, { - namespace: false, - handler: function( event ) { - var result, - saved = dataPriv.get( this, type ); - - if ( ( event.isTrigger & 1 ) && this[ type ] ) { - - // Interrupt processing of the outer synthetic .trigger()ed event - if ( !saved ) { - - // Store arguments for use when handling the inner native event - // There will always be at least one argument (an event object), so this array - // will not be confused with a leftover capture object. - saved = slice.call( arguments ); - dataPriv.set( this, type, saved ); - - // Trigger the native event and capture its result - this[ type ](); - result = dataPriv.get( this, type ); - dataPriv.set( this, type, false ); - - if ( saved !== result ) { - - // Cancel the outer synthetic event - event.stopImmediatePropagation(); - event.preventDefault(); - - return result; - } - - // If this is an inner synthetic event for an event with a bubbling surrogate - // (focus or blur), assume that the surrogate already propagated from triggering - // the native event and prevent that from happening again here. - // This technically gets the ordering wrong w.r.t. to `.trigger()` (in which the - // bubbling surrogate propagates *after* the non-bubbling base), but that seems - // less bad than duplication. - } else if ( ( jQuery.event.special[ type ] || {} ).delegateType ) { - event.stopPropagation(); - } - - // If this is a native event triggered above, everything is now in order - // Fire an inner synthetic event with the original arguments - } else if ( saved ) { - - // ...and capture the result - dataPriv.set( this, type, jQuery.event.trigger( - saved[ 0 ], - saved.slice( 1 ), - this - ) ); - - // Abort handling of the native event by all jQuery handlers while allowing - // native handlers on the same element to run. On target, this is achieved - // by stopping immediate propagation just on the jQuery event. However, - // the native event is re-wrapped by a jQuery one on each level of the - // propagation so the only way to stop it for jQuery is to stop it for - // everyone via native `stopPropagation()`. This is not a problem for - // focus/blur which don't bubble, but it does also stop click on checkboxes - // and radios. We accept this limitation. - event.stopPropagation(); - event.isImmediatePropagationStopped = returnTrue; - } - } - } ); -} - -jQuery.removeEvent = function( elem, type, handle ) { - - // This "if" is needed for plain objects - if ( elem.removeEventListener ) { - elem.removeEventListener( type, handle ); - } -}; - -jQuery.Event = function( src, props ) { - - // Allow instantiation without the 'new' keyword - if ( !( this instanceof jQuery.Event ) ) { - return new jQuery.Event( src, props ); - } - - // Event object - if ( src && src.type ) { - this.originalEvent = src; - this.type = src.type; - - // Events bubbling up the document may have been marked as prevented - // by a handler lower down the tree; reflect the correct value. - this.isDefaultPrevented = src.defaultPrevented || - src.defaultPrevented === undefined && - - // Support: Android <=2.3 only - src.returnValue === false ? - returnTrue : - returnFalse; - - // Create target properties - // Support: Safari <=6 - 7 only - // Target should not be a text node (trac-504, trac-13143) - this.target = ( src.target && src.target.nodeType === 3 ) ? - src.target.parentNode : - src.target; - - this.currentTarget = src.currentTarget; - this.relatedTarget = src.relatedTarget; - - // Event type - } else { - this.type = src; - } - - // Put explicitly provided properties onto the event object - if ( props ) { - jQuery.extend( this, props ); - } - - // Create a timestamp if incoming event doesn't have one - this.timeStamp = src && src.timeStamp || Date.now(); - - // Mark it as fixed - this[ jQuery.expando ] = true; -}; - -// jQuery.Event is based on DOM3 Events as specified by the ECMAScript Language Binding -// https://www.w3.org/TR/2003/WD-DOM-Level-3-Events-20030331/ecma-script-binding.html -jQuery.Event.prototype = { - constructor: jQuery.Event, - isDefaultPrevented: returnFalse, - isPropagationStopped: returnFalse, - isImmediatePropagationStopped: returnFalse, - isSimulated: false, - - preventDefault: function() { - var e = this.originalEvent; - - this.isDefaultPrevented = returnTrue; - - if ( e && !this.isSimulated ) { - e.preventDefault(); - } - }, - stopPropagation: function() { - var e = this.originalEvent; - - this.isPropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopPropagation(); - } - }, - stopImmediatePropagation: function() { - var e = this.originalEvent; - - this.isImmediatePropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopImmediatePropagation(); - } - - this.stopPropagation(); - } -}; - -// Includes all common event props including KeyEvent and MouseEvent specific props -jQuery.each( { - altKey: true, - bubbles: true, - cancelable: true, - changedTouches: true, - ctrlKey: true, - detail: true, - eventPhase: true, - metaKey: true, - pageX: true, - pageY: true, - shiftKey: true, - view: true, - "char": true, - code: true, - charCode: true, - key: true, - keyCode: true, - button: true, - buttons: true, - clientX: true, - clientY: true, - offsetX: true, - offsetY: true, - pointerId: true, - pointerType: true, - screenX: true, - screenY: true, - targetTouches: true, - toElement: true, - touches: true, - which: true -}, jQuery.event.addProp ); - -jQuery.each( { focus: "focusin", blur: "focusout" }, function( type, delegateType ) { - - function focusMappedHandler( nativeEvent ) { - if ( document.documentMode ) { - - // Support: IE 11+ - // Attach a single focusin/focusout handler on the document while someone wants - // focus/blur. This is because the former are synchronous in IE while the latter - // are async. In other browsers, all those handlers are invoked synchronously. - - // `handle` from private data would already wrap the event, but we need - // to change the `type` here. - var handle = dataPriv.get( this, "handle" ), - event = jQuery.event.fix( nativeEvent ); - event.type = nativeEvent.type === "focusin" ? "focus" : "blur"; - event.isSimulated = true; - - // First, handle focusin/focusout - handle( nativeEvent ); - - // ...then, handle focus/blur - // - // focus/blur don't bubble while focusin/focusout do; simulate the former by only - // invoking the handler at the lower level. - if ( event.target === event.currentTarget ) { - - // The setup part calls `leverageNative`, which, in turn, calls - // `jQuery.event.add`, so event handle will already have been set - // by this point. - handle( event ); - } - } else { - - // For non-IE browsers, attach a single capturing handler on the document - // while someone wants focusin/focusout. - jQuery.event.simulate( delegateType, nativeEvent.target, - jQuery.event.fix( nativeEvent ) ); - } - } - - jQuery.event.special[ type ] = { - - // Utilize native event if possible so blur/focus sequence is correct - setup: function() { - - var attaches; - - // Claim the first handler - // dataPriv.set( this, "focus", ... ) - // dataPriv.set( this, "blur", ... ) - leverageNative( this, type, true ); - - if ( document.documentMode ) { - - // Support: IE 9 - 11+ - // We use the same native handler for focusin & focus (and focusout & blur) - // so we need to coordinate setup & teardown parts between those events. - // Use `delegateType` as the key as `type` is already used by `leverageNative`. - attaches = dataPriv.get( this, delegateType ); - if ( !attaches ) { - this.addEventListener( delegateType, focusMappedHandler ); - } - dataPriv.set( this, delegateType, ( attaches || 0 ) + 1 ); - } else { - - // Return false to allow normal processing in the caller - return false; - } - }, - trigger: function() { - - // Force setup before trigger - leverageNative( this, type ); - - // Return non-false to allow normal event-path propagation - return true; - }, - - teardown: function() { - var attaches; - - if ( document.documentMode ) { - attaches = dataPriv.get( this, delegateType ) - 1; - if ( !attaches ) { - this.removeEventListener( delegateType, focusMappedHandler ); - dataPriv.remove( this, delegateType ); - } else { - dataPriv.set( this, delegateType, attaches ); - } - } else { - - // Return false to indicate standard teardown should be applied - return false; - } - }, - - // Suppress native focus or blur if we're currently inside - // a leveraged native-event stack - _default: function( event ) { - return dataPriv.get( event.target, type ); - }, - - delegateType: delegateType - }; - - // Support: Firefox <=44 - // Firefox doesn't have focus(in | out) events - // Related ticket - https://bugzilla.mozilla.org/show_bug.cgi?id=687787 - // - // Support: Chrome <=48 - 49, Safari <=9.0 - 9.1 - // focus(in | out) events fire after focus & blur events, - // which is spec violation - http://www.w3.org/TR/DOM-Level-3-Events/#events-focusevent-event-order - // Related ticket - https://bugs.chromium.org/p/chromium/issues/detail?id=449857 - // - // Support: IE 9 - 11+ - // To preserve relative focusin/focus & focusout/blur event order guaranteed on the 3.x branch, - // attach a single handler for both events in IE. - jQuery.event.special[ delegateType ] = { - setup: function() { - - // Handle: regular nodes (via `this.ownerDocument`), window - // (via `this.document`) & document (via `this`). - var doc = this.ownerDocument || this.document || this, - dataHolder = document.documentMode ? this : doc, - attaches = dataPriv.get( dataHolder, delegateType ); - - // Support: IE 9 - 11+ - // We use the same native handler for focusin & focus (and focusout & blur) - // so we need to coordinate setup & teardown parts between those events. - // Use `delegateType` as the key as `type` is already used by `leverageNative`. - if ( !attaches ) { - if ( document.documentMode ) { - this.addEventListener( delegateType, focusMappedHandler ); - } else { - doc.addEventListener( type, focusMappedHandler, true ); - } - } - dataPriv.set( dataHolder, delegateType, ( attaches || 0 ) + 1 ); - }, - teardown: function() { - var doc = this.ownerDocument || this.document || this, - dataHolder = document.documentMode ? this : doc, - attaches = dataPriv.get( dataHolder, delegateType ) - 1; - - if ( !attaches ) { - if ( document.documentMode ) { - this.removeEventListener( delegateType, focusMappedHandler ); - } else { - doc.removeEventListener( type, focusMappedHandler, true ); - } - dataPriv.remove( dataHolder, delegateType ); - } else { - dataPriv.set( dataHolder, delegateType, attaches ); - } - } - }; -} ); - -// Create mouseenter/leave events using mouseover/out and event-time checks -// so that event delegation works in jQuery. -// Do the same for pointerenter/pointerleave and pointerover/pointerout -// -// Support: Safari 7 only -// Safari sends mouseenter too often; see: -// https://bugs.chromium.org/p/chromium/issues/detail?id=470258 -// for the description of the bug (it existed in older Chrome versions as well). -jQuery.each( { - mouseenter: "mouseover", - mouseleave: "mouseout", - pointerenter: "pointerover", - pointerleave: "pointerout" -}, function( orig, fix ) { - jQuery.event.special[ orig ] = { - delegateType: fix, - bindType: fix, - - handle: function( event ) { - var ret, - target = this, - related = event.relatedTarget, - handleObj = event.handleObj; - - // For mouseenter/leave call the handler if related is outside the target. - // NB: No relatedTarget if the mouse left/entered the browser window - if ( !related || ( related !== target && !jQuery.contains( target, related ) ) ) { - event.type = handleObj.origType; - ret = handleObj.handler.apply( this, arguments ); - event.type = fix; - } - return ret; - } - }; -} ); - -jQuery.fn.extend( { - - on: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn ); - }, - one: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn, 1 ); - }, - off: function( types, selector, fn ) { - var handleObj, type; - if ( types && types.preventDefault && types.handleObj ) { - - // ( event ) dispatched jQuery.Event - handleObj = types.handleObj; - jQuery( types.delegateTarget ).off( - handleObj.namespace ? - handleObj.origType + "." + handleObj.namespace : - handleObj.origType, - handleObj.selector, - handleObj.handler - ); - return this; - } - if ( typeof types === "object" ) { - - // ( types-object [, selector] ) - for ( type in types ) { - this.off( type, selector, types[ type ] ); - } - return this; - } - if ( selector === false || typeof selector === "function" ) { - - // ( types [, fn] ) - fn = selector; - selector = undefined; - } - if ( fn === false ) { - fn = returnFalse; - } - return this.each( function() { - jQuery.event.remove( this, types, fn, selector ); - } ); - } -} ); - - -var - - // Support: IE <=10 - 11, Edge 12 - 13 only - // In IE/Edge using regex groups here causes severe slowdowns. - // See https://connect.microsoft.com/IE/feedback/details/1736512/ - rnoInnerhtml = /\s*$/g; - -// Prefer a tbody over its parent table for containing new rows -function manipulationTarget( elem, content ) { - if ( nodeName( elem, "table" ) && - nodeName( content.nodeType !== 11 ? content : content.firstChild, "tr" ) ) { - - return jQuery( elem ).children( "tbody" )[ 0 ] || elem; - } - - return elem; -} - -// Replace/restore the type attribute of script elements for safe DOM manipulation -function disableScript( elem ) { - elem.type = ( elem.getAttribute( "type" ) !== null ) + "/" + elem.type; - return elem; -} -function restoreScript( elem ) { - if ( ( elem.type || "" ).slice( 0, 5 ) === "true/" ) { - elem.type = elem.type.slice( 5 ); - } else { - elem.removeAttribute( "type" ); - } - - return elem; -} - -function cloneCopyEvent( src, dest ) { - var i, l, type, pdataOld, udataOld, udataCur, events; - - if ( dest.nodeType !== 1 ) { - return; - } - - // 1. Copy private data: events, handlers, etc. - if ( dataPriv.hasData( src ) ) { - pdataOld = dataPriv.get( src ); - events = pdataOld.events; - - if ( events ) { - dataPriv.remove( dest, "handle events" ); - - for ( type in events ) { - for ( i = 0, l = events[ type ].length; i < l; i++ ) { - jQuery.event.add( dest, type, events[ type ][ i ] ); - } - } - } - } - - // 2. Copy user data - if ( dataUser.hasData( src ) ) { - udataOld = dataUser.access( src ); - udataCur = jQuery.extend( {}, udataOld ); - - dataUser.set( dest, udataCur ); - } -} - -// Fix IE bugs, see support tests -function fixInput( src, dest ) { - var nodeName = dest.nodeName.toLowerCase(); - - // Fails to persist the checked state of a cloned checkbox or radio button. - if ( nodeName === "input" && rcheckableType.test( src.type ) ) { - dest.checked = src.checked; - - // Fails to return the selected option to the default selected state when cloning options - } else if ( nodeName === "input" || nodeName === "textarea" ) { - dest.defaultValue = src.defaultValue; - } -} - -function domManip( collection, args, callback, ignored ) { - - // Flatten any nested arrays - args = flat( args ); - - var fragment, first, scripts, hasScripts, node, doc, - i = 0, - l = collection.length, - iNoClone = l - 1, - value = args[ 0 ], - valueIsFunction = isFunction( value ); - - // We can't cloneNode fragments that contain checked, in WebKit - if ( valueIsFunction || - ( l > 1 && typeof value === "string" && - !support.checkClone && rchecked.test( value ) ) ) { - return collection.each( function( index ) { - var self = collection.eq( index ); - if ( valueIsFunction ) { - args[ 0 ] = value.call( this, index, self.html() ); - } - domManip( self, args, callback, ignored ); - } ); - } - - if ( l ) { - fragment = buildFragment( args, collection[ 0 ].ownerDocument, false, collection, ignored ); - first = fragment.firstChild; - - if ( fragment.childNodes.length === 1 ) { - fragment = first; - } - - // Require either new content or an interest in ignored elements to invoke the callback - if ( first || ignored ) { - scripts = jQuery.map( getAll( fragment, "script" ), disableScript ); - hasScripts = scripts.length; - - // Use the original fragment for the last item - // instead of the first because it can end up - // being emptied incorrectly in certain situations (trac-8070). - for ( ; i < l; i++ ) { - node = fragment; - - if ( i !== iNoClone ) { - node = jQuery.clone( node, true, true ); - - // Keep references to cloned scripts for later restoration - if ( hasScripts ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( scripts, getAll( node, "script" ) ); - } - } - - callback.call( collection[ i ], node, i ); - } - - if ( hasScripts ) { - doc = scripts[ scripts.length - 1 ].ownerDocument; - - // Re-enable scripts - jQuery.map( scripts, restoreScript ); - - // Evaluate executable scripts on first document insertion - for ( i = 0; i < hasScripts; i++ ) { - node = scripts[ i ]; - if ( rscriptType.test( node.type || "" ) && - !dataPriv.access( node, "globalEval" ) && - jQuery.contains( doc, node ) ) { - - if ( node.src && ( node.type || "" ).toLowerCase() !== "module" ) { - - // Optional AJAX dependency, but won't run scripts if not present - if ( jQuery._evalUrl && !node.noModule ) { - jQuery._evalUrl( node.src, { - nonce: node.nonce || node.getAttribute( "nonce" ) - }, doc ); - } - } else { - - // Unwrap a CDATA section containing script contents. This shouldn't be - // needed as in XML documents they're already not visible when - // inspecting element contents and in HTML documents they have no - // meaning but we're preserving that logic for backwards compatibility. - // This will be removed completely in 4.0. See gh-4904. - DOMEval( node.textContent.replace( rcleanScript, "" ), node, doc ); - } - } - } - } - } - } - - return collection; -} - -function remove( elem, selector, keepData ) { - var node, - nodes = selector ? jQuery.filter( selector, elem ) : elem, - i = 0; - - for ( ; ( node = nodes[ i ] ) != null; i++ ) { - if ( !keepData && node.nodeType === 1 ) { - jQuery.cleanData( getAll( node ) ); - } - - if ( node.parentNode ) { - if ( keepData && isAttached( node ) ) { - setGlobalEval( getAll( node, "script" ) ); - } - node.parentNode.removeChild( node ); - } - } - - return elem; -} - -jQuery.extend( { - htmlPrefilter: function( html ) { - return html; - }, - - clone: function( elem, dataAndEvents, deepDataAndEvents ) { - var i, l, srcElements, destElements, - clone = elem.cloneNode( true ), - inPage = isAttached( elem ); - - // Fix IE cloning issues - if ( !support.noCloneChecked && ( elem.nodeType === 1 || elem.nodeType === 11 ) && - !jQuery.isXMLDoc( elem ) ) { - - // We eschew jQuery#find here for performance reasons: - // https://jsperf.com/getall-vs-sizzle/2 - destElements = getAll( clone ); - srcElements = getAll( elem ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - fixInput( srcElements[ i ], destElements[ i ] ); - } - } - - // Copy the events from the original to the clone - if ( dataAndEvents ) { - if ( deepDataAndEvents ) { - srcElements = srcElements || getAll( elem ); - destElements = destElements || getAll( clone ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - cloneCopyEvent( srcElements[ i ], destElements[ i ] ); - } - } else { - cloneCopyEvent( elem, clone ); - } - } - - // Preserve script evaluation history - destElements = getAll( clone, "script" ); - if ( destElements.length > 0 ) { - setGlobalEval( destElements, !inPage && getAll( elem, "script" ) ); - } - - // Return the cloned set - return clone; - }, - - cleanData: function( elems ) { - var data, elem, type, - special = jQuery.event.special, - i = 0; - - for ( ; ( elem = elems[ i ] ) !== undefined; i++ ) { - if ( acceptData( elem ) ) { - if ( ( data = elem[ dataPriv.expando ] ) ) { - if ( data.events ) { - for ( type in data.events ) { - if ( special[ type ] ) { - jQuery.event.remove( elem, type ); - - // This is a shortcut to avoid jQuery.event.remove's overhead - } else { - jQuery.removeEvent( elem, type, data.handle ); - } - } - } - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataPriv.expando ] = undefined; - } - if ( elem[ dataUser.expando ] ) { - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataUser.expando ] = undefined; - } - } - } - } -} ); - -jQuery.fn.extend( { - detach: function( selector ) { - return remove( this, selector, true ); - }, - - remove: function( selector ) { - return remove( this, selector ); - }, - - text: function( value ) { - return access( this, function( value ) { - return value === undefined ? - jQuery.text( this ) : - this.empty().each( function() { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - this.textContent = value; - } - } ); - }, null, value, arguments.length ); - }, - - append: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.appendChild( elem ); - } - } ); - }, - - prepend: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.insertBefore( elem, target.firstChild ); - } - } ); - }, - - before: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this ); - } - } ); - }, - - after: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this.nextSibling ); - } - } ); - }, - - empty: function() { - var elem, - i = 0; - - for ( ; ( elem = this[ i ] ) != null; i++ ) { - if ( elem.nodeType === 1 ) { - - // Prevent memory leaks - jQuery.cleanData( getAll( elem, false ) ); - - // Remove any remaining nodes - elem.textContent = ""; - } - } - - return this; - }, - - clone: function( dataAndEvents, deepDataAndEvents ) { - dataAndEvents = dataAndEvents == null ? false : dataAndEvents; - deepDataAndEvents = deepDataAndEvents == null ? dataAndEvents : deepDataAndEvents; - - return this.map( function() { - return jQuery.clone( this, dataAndEvents, deepDataAndEvents ); - } ); - }, - - html: function( value ) { - return access( this, function( value ) { - var elem = this[ 0 ] || {}, - i = 0, - l = this.length; - - if ( value === undefined && elem.nodeType === 1 ) { - return elem.innerHTML; - } - - // See if we can take a shortcut and just use innerHTML - if ( typeof value === "string" && !rnoInnerhtml.test( value ) && - !wrapMap[ ( rtagName.exec( value ) || [ "", "" ] )[ 1 ].toLowerCase() ] ) { - - value = jQuery.htmlPrefilter( value ); - - try { - for ( ; i < l; i++ ) { - elem = this[ i ] || {}; - - // Remove element nodes and prevent memory leaks - if ( elem.nodeType === 1 ) { - jQuery.cleanData( getAll( elem, false ) ); - elem.innerHTML = value; - } - } - - elem = 0; - - // If using innerHTML throws an exception, use the fallback method - } catch ( e ) {} - } - - if ( elem ) { - this.empty().append( value ); - } - }, null, value, arguments.length ); - }, - - replaceWith: function() { - var ignored = []; - - // Make the changes, replacing each non-ignored context element with the new content - return domManip( this, arguments, function( elem ) { - var parent = this.parentNode; - - if ( jQuery.inArray( this, ignored ) < 0 ) { - jQuery.cleanData( getAll( this ) ); - if ( parent ) { - parent.replaceChild( elem, this ); - } - } - - // Force callback invocation - }, ignored ); - } -} ); - -jQuery.each( { - appendTo: "append", - prependTo: "prepend", - insertBefore: "before", - insertAfter: "after", - replaceAll: "replaceWith" -}, function( name, original ) { - jQuery.fn[ name ] = function( selector ) { - var elems, - ret = [], - insert = jQuery( selector ), - last = insert.length - 1, - i = 0; - - for ( ; i <= last; i++ ) { - elems = i === last ? this : this.clone( true ); - jQuery( insert[ i ] )[ original ]( elems ); - - // Support: Android <=4.0 only, PhantomJS 1 only - // .get() because push.apply(_, arraylike) throws on ancient WebKit - push.apply( ret, elems.get() ); - } - - return this.pushStack( ret ); - }; -} ); -var rnumnonpx = new RegExp( "^(" + pnum + ")(?!px)[a-z%]+$", "i" ); - -var rcustomProp = /^--/; - - -var getStyles = function( elem ) { - - // Support: IE <=11 only, Firefox <=30 (trac-15098, trac-14150) - // IE throws on elements created in popups - // FF meanwhile throws on frame elements through "defaultView.getComputedStyle" - var view = elem.ownerDocument.defaultView; - - if ( !view || !view.opener ) { - view = window; - } - - return view.getComputedStyle( elem ); - }; - -var swap = function( elem, options, callback ) { - var ret, name, - old = {}; - - // Remember the old values, and insert the new ones - for ( name in options ) { - old[ name ] = elem.style[ name ]; - elem.style[ name ] = options[ name ]; - } - - ret = callback.call( elem ); - - // Revert the old values - for ( name in options ) { - elem.style[ name ] = old[ name ]; - } - - return ret; -}; - - -var rboxStyle = new RegExp( cssExpand.join( "|" ), "i" ); - - - -( function() { - - // Executing both pixelPosition & boxSizingReliable tests require only one layout - // so they're executed at the same time to save the second computation. - function computeStyleTests() { - - // This is a singleton, we need to execute it only once - if ( !div ) { - return; - } - - container.style.cssText = "position:absolute;left:-11111px;width:60px;" + - "margin-top:1px;padding:0;border:0"; - div.style.cssText = - "position:relative;display:block;box-sizing:border-box;overflow:scroll;" + - "margin:auto;border:1px;padding:1px;" + - "width:60%;top:1%"; - documentElement.appendChild( container ).appendChild( div ); - - var divStyle = window.getComputedStyle( div ); - pixelPositionVal = divStyle.top !== "1%"; - - // Support: Android 4.0 - 4.3 only, Firefox <=3 - 44 - reliableMarginLeftVal = roundPixelMeasures( divStyle.marginLeft ) === 12; - - // Support: Android 4.0 - 4.3 only, Safari <=9.1 - 10.1, iOS <=7.0 - 9.3 - // Some styles come back with percentage values, even though they shouldn't - div.style.right = "60%"; - pixelBoxStylesVal = roundPixelMeasures( divStyle.right ) === 36; - - // Support: IE 9 - 11 only - // Detect misreporting of content dimensions for box-sizing:border-box elements - boxSizingReliableVal = roundPixelMeasures( divStyle.width ) === 36; - - // Support: IE 9 only - // Detect overflow:scroll screwiness (gh-3699) - // Support: Chrome <=64 - // Don't get tricked when zoom affects offsetWidth (gh-4029) - div.style.position = "absolute"; - scrollboxSizeVal = roundPixelMeasures( div.offsetWidth / 3 ) === 12; - - documentElement.removeChild( container ); - - // Nullify the div so it wouldn't be stored in the memory and - // it will also be a sign that checks already performed - div = null; - } - - function roundPixelMeasures( measure ) { - return Math.round( parseFloat( measure ) ); - } - - var pixelPositionVal, boxSizingReliableVal, scrollboxSizeVal, pixelBoxStylesVal, - reliableTrDimensionsVal, reliableMarginLeftVal, - container = document.createElement( "div" ), - div = document.createElement( "div" ); - - // Finish early in limited (non-browser) environments - if ( !div.style ) { - return; - } - - // Support: IE <=9 - 11 only - // Style of cloned element affects source element cloned (trac-8908) - div.style.backgroundClip = "content-box"; - div.cloneNode( true ).style.backgroundClip = ""; - support.clearCloneStyle = div.style.backgroundClip === "content-box"; - - jQuery.extend( support, { - boxSizingReliable: function() { - computeStyleTests(); - return boxSizingReliableVal; - }, - pixelBoxStyles: function() { - computeStyleTests(); - return pixelBoxStylesVal; - }, - pixelPosition: function() { - computeStyleTests(); - return pixelPositionVal; - }, - reliableMarginLeft: function() { - computeStyleTests(); - return reliableMarginLeftVal; - }, - scrollboxSize: function() { - computeStyleTests(); - return scrollboxSizeVal; - }, - - // Support: IE 9 - 11+, Edge 15 - 18+ - // IE/Edge misreport `getComputedStyle` of table rows with width/height - // set in CSS while `offset*` properties report correct values. - // Behavior in IE 9 is more subtle than in newer versions & it passes - // some versions of this test; make sure not to make it pass there! - // - // Support: Firefox 70+ - // Only Firefox includes border widths - // in computed dimensions. (gh-4529) - reliableTrDimensions: function() { - var table, tr, trChild, trStyle; - if ( reliableTrDimensionsVal == null ) { - table = document.createElement( "table" ); - tr = document.createElement( "tr" ); - trChild = document.createElement( "div" ); - - table.style.cssText = "position:absolute;left:-11111px;border-collapse:separate"; - tr.style.cssText = "box-sizing:content-box;border:1px solid"; - - // Support: Chrome 86+ - // Height set through cssText does not get applied. - // Computed height then comes back as 0. - tr.style.height = "1px"; - trChild.style.height = "9px"; - - // Support: Android 8 Chrome 86+ - // In our bodyBackground.html iframe, - // display for all div elements is set to "inline", - // which causes a problem only in Android 8 Chrome 86. - // Ensuring the div is `display: block` - // gets around this issue. - trChild.style.display = "block"; - - documentElement - .appendChild( table ) - .appendChild( tr ) - .appendChild( trChild ); - - trStyle = window.getComputedStyle( tr ); - reliableTrDimensionsVal = ( parseInt( trStyle.height, 10 ) + - parseInt( trStyle.borderTopWidth, 10 ) + - parseInt( trStyle.borderBottomWidth, 10 ) ) === tr.offsetHeight; - - documentElement.removeChild( table ); - } - return reliableTrDimensionsVal; - } - } ); -} )(); - - -function curCSS( elem, name, computed ) { - var width, minWidth, maxWidth, ret, - isCustomProp = rcustomProp.test( name ), - - // Support: Firefox 51+ - // Retrieving style before computed somehow - // fixes an issue with getting wrong values - // on detached elements - style = elem.style; - - computed = computed || getStyles( elem ); - - // getPropertyValue is needed for: - // .css('filter') (IE 9 only, trac-12537) - // .css('--customProperty) (gh-3144) - if ( computed ) { - - // Support: IE <=9 - 11+ - // IE only supports `"float"` in `getPropertyValue`; in computed styles - // it's only available as `"cssFloat"`. We no longer modify properties - // sent to `.css()` apart from camelCasing, so we need to check both. - // Normally, this would create difference in behavior: if - // `getPropertyValue` returns an empty string, the value returned - // by `.css()` would be `undefined`. This is usually the case for - // disconnected elements. However, in IE even disconnected elements - // with no styles return `"none"` for `getPropertyValue( "float" )` - ret = computed.getPropertyValue( name ) || computed[ name ]; - - if ( isCustomProp && ret ) { - - // Support: Firefox 105+, Chrome <=105+ - // Spec requires trimming whitespace for custom properties (gh-4926). - // Firefox only trims leading whitespace. Chrome just collapses - // both leading & trailing whitespace to a single space. - // - // Fall back to `undefined` if empty string returned. - // This collapses a missing definition with property defined - // and set to an empty string but there's no standard API - // allowing us to differentiate them without a performance penalty - // and returning `undefined` aligns with older jQuery. - // - // rtrimCSS treats U+000D CARRIAGE RETURN and U+000C FORM FEED - // as whitespace while CSS does not, but this is not a problem - // because CSS preprocessing replaces them with U+000A LINE FEED - // (which *is* CSS whitespace) - // https://www.w3.org/TR/css-syntax-3/#input-preprocessing - ret = ret.replace( rtrimCSS, "$1" ) || undefined; - } - - if ( ret === "" && !isAttached( elem ) ) { - ret = jQuery.style( elem, name ); - } - - // A tribute to the "awesome hack by Dean Edwards" - // Android Browser returns percentage for some values, - // but width seems to be reliably pixels. - // This is against the CSSOM draft spec: - // https://drafts.csswg.org/cssom/#resolved-values - if ( !support.pixelBoxStyles() && rnumnonpx.test( ret ) && rboxStyle.test( name ) ) { - - // Remember the original values - width = style.width; - minWidth = style.minWidth; - maxWidth = style.maxWidth; - - // Put in the new values to get a computed value out - style.minWidth = style.maxWidth = style.width = ret; - ret = computed.width; - - // Revert the changed values - style.width = width; - style.minWidth = minWidth; - style.maxWidth = maxWidth; - } - } - - return ret !== undefined ? - - // Support: IE <=9 - 11 only - // IE returns zIndex value as an integer. - ret + "" : - ret; -} - - -function addGetHookIf( conditionFn, hookFn ) { - - // Define the hook, we'll check on the first run if it's really needed. - return { - get: function() { - if ( conditionFn() ) { - - // Hook not needed (or it's not possible to use it due - // to missing dependency), remove it. - delete this.get; - return; - } - - // Hook needed; redefine it so that the support test is not executed again. - return ( this.get = hookFn ).apply( this, arguments ); - } - }; -} - - -var cssPrefixes = [ "Webkit", "Moz", "ms" ], - emptyStyle = document.createElement( "div" ).style, - vendorProps = {}; - -// Return a vendor-prefixed property or undefined -function vendorPropName( name ) { - - // Check for vendor prefixed names - var capName = name[ 0 ].toUpperCase() + name.slice( 1 ), - i = cssPrefixes.length; - - while ( i-- ) { - name = cssPrefixes[ i ] + capName; - if ( name in emptyStyle ) { - return name; - } - } -} - -// Return a potentially-mapped jQuery.cssProps or vendor prefixed property -function finalPropName( name ) { - var final = jQuery.cssProps[ name ] || vendorProps[ name ]; - - if ( final ) { - return final; - } - if ( name in emptyStyle ) { - return name; - } - return vendorProps[ name ] = vendorPropName( name ) || name; -} - - -var - - // Swappable if display is none or starts with table - // except "table", "table-cell", or "table-caption" - // See here for display values: https://developer.mozilla.org/en-US/docs/CSS/display - rdisplayswap = /^(none|table(?!-c[ea]).+)/, - cssShow = { position: "absolute", visibility: "hidden", display: "block" }, - cssNormalTransform = { - letterSpacing: "0", - fontWeight: "400" - }; - -function setPositiveNumber( _elem, value, subtract ) { - - // Any relative (+/-) values have already been - // normalized at this point - var matches = rcssNum.exec( value ); - return matches ? - - // Guard against undefined "subtract", e.g., when used as in cssHooks - Math.max( 0, matches[ 2 ] - ( subtract || 0 ) ) + ( matches[ 3 ] || "px" ) : - value; -} - -function boxModelAdjustment( elem, dimension, box, isBorderBox, styles, computedVal ) { - var i = dimension === "width" ? 1 : 0, - extra = 0, - delta = 0, - marginDelta = 0; - - // Adjustment may not be necessary - if ( box === ( isBorderBox ? "border" : "content" ) ) { - return 0; - } - - for ( ; i < 4; i += 2 ) { - - // Both box models exclude margin - // Count margin delta separately to only add it after scroll gutter adjustment. - // This is needed to make negative margins work with `outerHeight( true )` (gh-3982). - if ( box === "margin" ) { - marginDelta += jQuery.css( elem, box + cssExpand[ i ], true, styles ); - } - - // If we get here with a content-box, we're seeking "padding" or "border" or "margin" - if ( !isBorderBox ) { - - // Add padding - delta += jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - - // For "border" or "margin", add border - if ( box !== "padding" ) { - delta += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - - // But still keep track of it otherwise - } else { - extra += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - - // If we get here with a border-box (content + padding + border), we're seeking "content" or - // "padding" or "margin" - } else { - - // For "content", subtract padding - if ( box === "content" ) { - delta -= jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - } - - // For "content" or "padding", subtract border - if ( box !== "margin" ) { - delta -= jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - } - } - - // Account for positive content-box scroll gutter when requested by providing computedVal - if ( !isBorderBox && computedVal >= 0 ) { - - // offsetWidth/offsetHeight is a rounded sum of content, padding, scroll gutter, and border - // Assuming integer scroll gutter, subtract the rest and round down - delta += Math.max( 0, Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - computedVal - - delta - - extra - - 0.5 - - // If offsetWidth/offsetHeight is unknown, then we can't determine content-box scroll gutter - // Use an explicit zero to avoid NaN (gh-3964) - ) ) || 0; - } - - return delta + marginDelta; -} - -function getWidthOrHeight( elem, dimension, extra ) { - - // Start with computed style - var styles = getStyles( elem ), - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-4322). - // Fake content-box until we know it's needed to know the true value. - boxSizingNeeded = !support.boxSizingReliable() || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - valueIsBorderBox = isBorderBox, - - val = curCSS( elem, dimension, styles ), - offsetProp = "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ); - - // Support: Firefox <=54 - // Return a confounding non-pixel value or feign ignorance, as appropriate. - if ( rnumnonpx.test( val ) ) { - if ( !extra ) { - return val; - } - val = "auto"; - } - - - // Support: IE 9 - 11 only - // Use offsetWidth/offsetHeight for when box sizing is unreliable. - // In those cases, the computed value can be trusted to be border-box. - if ( ( !support.boxSizingReliable() && isBorderBox || - - // Support: IE 10 - 11+, Edge 15 - 18+ - // IE/Edge misreport `getComputedStyle` of table rows with width/height - // set in CSS while `offset*` properties report correct values. - // Interestingly, in some cases IE 9 doesn't suffer from this issue. - !support.reliableTrDimensions() && nodeName( elem, "tr" ) || - - // Fall back to offsetWidth/offsetHeight when value is "auto" - // This happens for inline elements with no explicit setting (gh-3571) - val === "auto" || - - // Support: Android <=4.1 - 4.3 only - // Also use offsetWidth/offsetHeight for misreported inline dimensions (gh-3602) - !parseFloat( val ) && jQuery.css( elem, "display", false, styles ) === "inline" ) && - - // Make sure the element is visible & connected - elem.getClientRects().length ) { - - isBorderBox = jQuery.css( elem, "boxSizing", false, styles ) === "border-box"; - - // Where available, offsetWidth/offsetHeight approximate border box dimensions. - // Where not available (e.g., SVG), assume unreliable box-sizing and interpret the - // retrieved value as a content box dimension. - valueIsBorderBox = offsetProp in elem; - if ( valueIsBorderBox ) { - val = elem[ offsetProp ]; - } - } - - // Normalize "" and auto - val = parseFloat( val ) || 0; - - // Adjust for the element's box model - return ( val + - boxModelAdjustment( - elem, - dimension, - extra || ( isBorderBox ? "border" : "content" ), - valueIsBorderBox, - styles, - - // Provide the current computed size to request scroll gutter calculation (gh-3589) - val - ) - ) + "px"; -} - -jQuery.extend( { - - // Add in style property hooks for overriding the default - // behavior of getting and setting a style property - cssHooks: { - opacity: { - get: function( elem, computed ) { - if ( computed ) { - - // We should always get a number back from opacity - var ret = curCSS( elem, "opacity" ); - return ret === "" ? "1" : ret; - } - } - } - }, - - // Don't automatically add "px" to these possibly-unitless properties - cssNumber: { - animationIterationCount: true, - aspectRatio: true, - borderImageSlice: true, - columnCount: true, - flexGrow: true, - flexShrink: true, - fontWeight: true, - gridArea: true, - gridColumn: true, - gridColumnEnd: true, - gridColumnStart: true, - gridRow: true, - gridRowEnd: true, - gridRowStart: true, - lineHeight: true, - opacity: true, - order: true, - orphans: true, - scale: true, - widows: true, - zIndex: true, - zoom: true, - - // SVG-related - fillOpacity: true, - floodOpacity: true, - stopOpacity: true, - strokeMiterlimit: true, - strokeOpacity: true - }, - - // Add in properties whose names you wish to fix before - // setting or getting the value - cssProps: {}, - - // Get and set the style property on a DOM Node - style: function( elem, name, value, extra ) { - - // Don't set styles on text and comment nodes - if ( !elem || elem.nodeType === 3 || elem.nodeType === 8 || !elem.style ) { - return; - } - - // Make sure that we're working with the right name - var ret, type, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ), - style = elem.style; - - // Make sure that we're working with the right name. We don't - // want to query the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Gets hook for the prefixed version, then unprefixed version - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // Check if we're setting a value - if ( value !== undefined ) { - type = typeof value; - - // Convert "+=" or "-=" to relative numbers (trac-7345) - if ( type === "string" && ( ret = rcssNum.exec( value ) ) && ret[ 1 ] ) { - value = adjustCSS( elem, name, ret ); - - // Fixes bug trac-9237 - type = "number"; - } - - // Make sure that null and NaN values aren't set (trac-7116) - if ( value == null || value !== value ) { - return; - } - - // If a number was passed in, add the unit (except for certain CSS properties) - // The isCustomProp check can be removed in jQuery 4.0 when we only auto-append - // "px" to a few hardcoded values. - if ( type === "number" && !isCustomProp ) { - value += ret && ret[ 3 ] || ( jQuery.cssNumber[ origName ] ? "" : "px" ); - } - - // background-* props affect original clone's values - if ( !support.clearCloneStyle && value === "" && name.indexOf( "background" ) === 0 ) { - style[ name ] = "inherit"; - } - - // If a hook was provided, use that value, otherwise just set the specified value - if ( !hooks || !( "set" in hooks ) || - ( value = hooks.set( elem, value, extra ) ) !== undefined ) { - - if ( isCustomProp ) { - style.setProperty( name, value ); - } else { - style[ name ] = value; - } - } - - } else { - - // If a hook was provided get the non-computed value from there - if ( hooks && "get" in hooks && - ( ret = hooks.get( elem, false, extra ) ) !== undefined ) { - - return ret; - } - - // Otherwise just get the value from the style object - return style[ name ]; - } - }, - - css: function( elem, name, extra, styles ) { - var val, num, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ); - - // Make sure that we're working with the right name. We don't - // want to modify the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Try prefixed name followed by the unprefixed name - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // If a hook was provided get the computed value from there - if ( hooks && "get" in hooks ) { - val = hooks.get( elem, true, extra ); - } - - // Otherwise, if a way to get the computed value exists, use that - if ( val === undefined ) { - val = curCSS( elem, name, styles ); - } - - // Convert "normal" to computed value - if ( val === "normal" && name in cssNormalTransform ) { - val = cssNormalTransform[ name ]; - } - - // Make numeric if forced or a qualifier was provided and val looks numeric - if ( extra === "" || extra ) { - num = parseFloat( val ); - return extra === true || isFinite( num ) ? num || 0 : val; - } - - return val; - } -} ); - -jQuery.each( [ "height", "width" ], function( _i, dimension ) { - jQuery.cssHooks[ dimension ] = { - get: function( elem, computed, extra ) { - if ( computed ) { - - // Certain elements can have dimension info if we invisibly show them - // but it must have a current display style that would benefit - return rdisplayswap.test( jQuery.css( elem, "display" ) ) && - - // Support: Safari 8+ - // Table columns in Safari have non-zero offsetWidth & zero - // getBoundingClientRect().width unless display is changed. - // Support: IE <=11 only - // Running getBoundingClientRect on a disconnected node - // in IE throws an error. - ( !elem.getClientRects().length || !elem.getBoundingClientRect().width ) ? - swap( elem, cssShow, function() { - return getWidthOrHeight( elem, dimension, extra ); - } ) : - getWidthOrHeight( elem, dimension, extra ); - } - }, - - set: function( elem, value, extra ) { - var matches, - styles = getStyles( elem ), - - // Only read styles.position if the test has a chance to fail - // to avoid forcing a reflow. - scrollboxSizeBuggy = !support.scrollboxSize() && - styles.position === "absolute", - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-3991) - boxSizingNeeded = scrollboxSizeBuggy || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - subtract = extra ? - boxModelAdjustment( - elem, - dimension, - extra, - isBorderBox, - styles - ) : - 0; - - // Account for unreliable border-box dimensions by comparing offset* to computed and - // faking a content-box to get border and padding (gh-3699) - if ( isBorderBox && scrollboxSizeBuggy ) { - subtract -= Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - parseFloat( styles[ dimension ] ) - - boxModelAdjustment( elem, dimension, "border", false, styles ) - - 0.5 - ); - } - - // Convert to pixels if value adjustment is needed - if ( subtract && ( matches = rcssNum.exec( value ) ) && - ( matches[ 3 ] || "px" ) !== "px" ) { - - elem.style[ dimension ] = value; - value = jQuery.css( elem, dimension ); - } - - return setPositiveNumber( elem, value, subtract ); - } - }; -} ); - -jQuery.cssHooks.marginLeft = addGetHookIf( support.reliableMarginLeft, - function( elem, computed ) { - if ( computed ) { - return ( parseFloat( curCSS( elem, "marginLeft" ) ) || - elem.getBoundingClientRect().left - - swap( elem, { marginLeft: 0 }, function() { - return elem.getBoundingClientRect().left; - } ) - ) + "px"; - } - } -); - -// These hooks are used by animate to expand properties -jQuery.each( { - margin: "", - padding: "", - border: "Width" -}, function( prefix, suffix ) { - jQuery.cssHooks[ prefix + suffix ] = { - expand: function( value ) { - var i = 0, - expanded = {}, - - // Assumes a single number if not a string - parts = typeof value === "string" ? value.split( " " ) : [ value ]; - - for ( ; i < 4; i++ ) { - expanded[ prefix + cssExpand[ i ] + suffix ] = - parts[ i ] || parts[ i - 2 ] || parts[ 0 ]; - } - - return expanded; - } - }; - - if ( prefix !== "margin" ) { - jQuery.cssHooks[ prefix + suffix ].set = setPositiveNumber; - } -} ); - -jQuery.fn.extend( { - css: function( name, value ) { - return access( this, function( elem, name, value ) { - var styles, len, - map = {}, - i = 0; - - if ( Array.isArray( name ) ) { - styles = getStyles( elem ); - len = name.length; - - for ( ; i < len; i++ ) { - map[ name[ i ] ] = jQuery.css( elem, name[ i ], false, styles ); - } - - return map; - } - - return value !== undefined ? - jQuery.style( elem, name, value ) : - jQuery.css( elem, name ); - }, name, value, arguments.length > 1 ); - } -} ); - - -function Tween( elem, options, prop, end, easing ) { - return new Tween.prototype.init( elem, options, prop, end, easing ); -} -jQuery.Tween = Tween; - -Tween.prototype = { - constructor: Tween, - init: function( elem, options, prop, end, easing, unit ) { - this.elem = elem; - this.prop = prop; - this.easing = easing || jQuery.easing._default; - this.options = options; - this.start = this.now = this.cur(); - this.end = end; - this.unit = unit || ( jQuery.cssNumber[ prop ] ? "" : "px" ); - }, - cur: function() { - var hooks = Tween.propHooks[ this.prop ]; - - return hooks && hooks.get ? - hooks.get( this ) : - Tween.propHooks._default.get( this ); - }, - run: function( percent ) { - var eased, - hooks = Tween.propHooks[ this.prop ]; - - if ( this.options.duration ) { - this.pos = eased = jQuery.easing[ this.easing ]( - percent, this.options.duration * percent, 0, 1, this.options.duration - ); - } else { - this.pos = eased = percent; - } - this.now = ( this.end - this.start ) * eased + this.start; - - if ( this.options.step ) { - this.options.step.call( this.elem, this.now, this ); - } - - if ( hooks && hooks.set ) { - hooks.set( this ); - } else { - Tween.propHooks._default.set( this ); - } - return this; - } -}; - -Tween.prototype.init.prototype = Tween.prototype; - -Tween.propHooks = { - _default: { - get: function( tween ) { - var result; - - // Use a property on the element directly when it is not a DOM element, - // or when there is no matching style property that exists. - if ( tween.elem.nodeType !== 1 || - tween.elem[ tween.prop ] != null && tween.elem.style[ tween.prop ] == null ) { - return tween.elem[ tween.prop ]; - } - - // Passing an empty string as a 3rd parameter to .css will automatically - // attempt a parseFloat and fallback to a string if the parse fails. - // Simple values such as "10px" are parsed to Float; - // complex values such as "rotate(1rad)" are returned as-is. - result = jQuery.css( tween.elem, tween.prop, "" ); - - // Empty strings, null, undefined and "auto" are converted to 0. - return !result || result === "auto" ? 0 : result; - }, - set: function( tween ) { - - // Use step hook for back compat. - // Use cssHook if its there. - // Use .style if available and use plain properties where available. - if ( jQuery.fx.step[ tween.prop ] ) { - jQuery.fx.step[ tween.prop ]( tween ); - } else if ( tween.elem.nodeType === 1 && ( - jQuery.cssHooks[ tween.prop ] || - tween.elem.style[ finalPropName( tween.prop ) ] != null ) ) { - jQuery.style( tween.elem, tween.prop, tween.now + tween.unit ); - } else { - tween.elem[ tween.prop ] = tween.now; - } - } - } -}; - -// Support: IE <=9 only -// Panic based approach to setting things on disconnected nodes -Tween.propHooks.scrollTop = Tween.propHooks.scrollLeft = { - set: function( tween ) { - if ( tween.elem.nodeType && tween.elem.parentNode ) { - tween.elem[ tween.prop ] = tween.now; - } - } -}; - -jQuery.easing = { - linear: function( p ) { - return p; - }, - swing: function( p ) { - return 0.5 - Math.cos( p * Math.PI ) / 2; - }, - _default: "swing" -}; - -jQuery.fx = Tween.prototype.init; - -// Back compat <1.8 extension point -jQuery.fx.step = {}; - - - - -var - fxNow, inProgress, - rfxtypes = /^(?:toggle|show|hide)$/, - rrun = /queueHooks$/; - -function schedule() { - if ( inProgress ) { - if ( document.hidden === false && window.requestAnimationFrame ) { - window.requestAnimationFrame( schedule ); - } else { - window.setTimeout( schedule, jQuery.fx.interval ); - } - - jQuery.fx.tick(); - } -} - -// Animations created synchronously will run synchronously -function createFxNow() { - window.setTimeout( function() { - fxNow = undefined; - } ); - return ( fxNow = Date.now() ); -} - -// Generate parameters to create a standard animation -function genFx( type, includeWidth ) { - var which, - i = 0, - attrs = { height: type }; - - // If we include width, step value is 1 to do all cssExpand values, - // otherwise step value is 2 to skip over Left and Right - includeWidth = includeWidth ? 1 : 0; - for ( ; i < 4; i += 2 - includeWidth ) { - which = cssExpand[ i ]; - attrs[ "margin" + which ] = attrs[ "padding" + which ] = type; - } - - if ( includeWidth ) { - attrs.opacity = attrs.width = type; - } - - return attrs; -} - -function createTween( value, prop, animation ) { - var tween, - collection = ( Animation.tweeners[ prop ] || [] ).concat( Animation.tweeners[ "*" ] ), - index = 0, - length = collection.length; - for ( ; index < length; index++ ) { - if ( ( tween = collection[ index ].call( animation, prop, value ) ) ) { - - // We're done with this property - return tween; - } - } -} - -function defaultPrefilter( elem, props, opts ) { - var prop, value, toggle, hooks, oldfire, propTween, restoreDisplay, display, - isBox = "width" in props || "height" in props, - anim = this, - orig = {}, - style = elem.style, - hidden = elem.nodeType && isHiddenWithinTree( elem ), - dataShow = dataPriv.get( elem, "fxshow" ); - - // Queue-skipping animations hijack the fx hooks - if ( !opts.queue ) { - hooks = jQuery._queueHooks( elem, "fx" ); - if ( hooks.unqueued == null ) { - hooks.unqueued = 0; - oldfire = hooks.empty.fire; - hooks.empty.fire = function() { - if ( !hooks.unqueued ) { - oldfire(); - } - }; - } - hooks.unqueued++; - - anim.always( function() { - - // Ensure the complete handler is called before this completes - anim.always( function() { - hooks.unqueued--; - if ( !jQuery.queue( elem, "fx" ).length ) { - hooks.empty.fire(); - } - } ); - } ); - } - - // Detect show/hide animations - for ( prop in props ) { - value = props[ prop ]; - if ( rfxtypes.test( value ) ) { - delete props[ prop ]; - toggle = toggle || value === "toggle"; - if ( value === ( hidden ? "hide" : "show" ) ) { - - // Pretend to be hidden if this is a "show" and - // there is still data from a stopped show/hide - if ( value === "show" && dataShow && dataShow[ prop ] !== undefined ) { - hidden = true; - - // Ignore all other no-op show/hide data - } else { - continue; - } - } - orig[ prop ] = dataShow && dataShow[ prop ] || jQuery.style( elem, prop ); - } - } - - // Bail out if this is a no-op like .hide().hide() - propTween = !jQuery.isEmptyObject( props ); - if ( !propTween && jQuery.isEmptyObject( orig ) ) { - return; - } - - // Restrict "overflow" and "display" styles during box animations - if ( isBox && elem.nodeType === 1 ) { - - // Support: IE <=9 - 11, Edge 12 - 15 - // Record all 3 overflow attributes because IE does not infer the shorthand - // from identically-valued overflowX and overflowY and Edge just mirrors - // the overflowX value there. - opts.overflow = [ style.overflow, style.overflowX, style.overflowY ]; - - // Identify a display type, preferring old show/hide data over the CSS cascade - restoreDisplay = dataShow && dataShow.display; - if ( restoreDisplay == null ) { - restoreDisplay = dataPriv.get( elem, "display" ); - } - display = jQuery.css( elem, "display" ); - if ( display === "none" ) { - if ( restoreDisplay ) { - display = restoreDisplay; - } else { - - // Get nonempty value(s) by temporarily forcing visibility - showHide( [ elem ], true ); - restoreDisplay = elem.style.display || restoreDisplay; - display = jQuery.css( elem, "display" ); - showHide( [ elem ] ); - } - } - - // Animate inline elements as inline-block - if ( display === "inline" || display === "inline-block" && restoreDisplay != null ) { - if ( jQuery.css( elem, "float" ) === "none" ) { - - // Restore the original display value at the end of pure show/hide animations - if ( !propTween ) { - anim.done( function() { - style.display = restoreDisplay; - } ); - if ( restoreDisplay == null ) { - display = style.display; - restoreDisplay = display === "none" ? "" : display; - } - } - style.display = "inline-block"; - } - } - } - - if ( opts.overflow ) { - style.overflow = "hidden"; - anim.always( function() { - style.overflow = opts.overflow[ 0 ]; - style.overflowX = opts.overflow[ 1 ]; - style.overflowY = opts.overflow[ 2 ]; - } ); - } - - // Implement show/hide animations - propTween = false; - for ( prop in orig ) { - - // General show/hide setup for this element animation - if ( !propTween ) { - if ( dataShow ) { - if ( "hidden" in dataShow ) { - hidden = dataShow.hidden; - } - } else { - dataShow = dataPriv.access( elem, "fxshow", { display: restoreDisplay } ); - } - - // Store hidden/visible for toggle so `.stop().toggle()` "reverses" - if ( toggle ) { - dataShow.hidden = !hidden; - } - - // Show elements before animating them - if ( hidden ) { - showHide( [ elem ], true ); - } - - /* eslint-disable no-loop-func */ - - anim.done( function() { - - /* eslint-enable no-loop-func */ - - // The final step of a "hide" animation is actually hiding the element - if ( !hidden ) { - showHide( [ elem ] ); - } - dataPriv.remove( elem, "fxshow" ); - for ( prop in orig ) { - jQuery.style( elem, prop, orig[ prop ] ); - } - } ); - } - - // Per-property setup - propTween = createTween( hidden ? dataShow[ prop ] : 0, prop, anim ); - if ( !( prop in dataShow ) ) { - dataShow[ prop ] = propTween.start; - if ( hidden ) { - propTween.end = propTween.start; - propTween.start = 0; - } - } - } -} - -function propFilter( props, specialEasing ) { - var index, name, easing, value, hooks; - - // camelCase, specialEasing and expand cssHook pass - for ( index in props ) { - name = camelCase( index ); - easing = specialEasing[ name ]; - value = props[ index ]; - if ( Array.isArray( value ) ) { - easing = value[ 1 ]; - value = props[ index ] = value[ 0 ]; - } - - if ( index !== name ) { - props[ name ] = value; - delete props[ index ]; - } - - hooks = jQuery.cssHooks[ name ]; - if ( hooks && "expand" in hooks ) { - value = hooks.expand( value ); - delete props[ name ]; - - // Not quite $.extend, this won't overwrite existing keys. - // Reusing 'index' because we have the correct "name" - for ( index in value ) { - if ( !( index in props ) ) { - props[ index ] = value[ index ]; - specialEasing[ index ] = easing; - } - } - } else { - specialEasing[ name ] = easing; - } - } -} - -function Animation( elem, properties, options ) { - var result, - stopped, - index = 0, - length = Animation.prefilters.length, - deferred = jQuery.Deferred().always( function() { - - // Don't match elem in the :animated selector - delete tick.elem; - } ), - tick = function() { - if ( stopped ) { - return false; - } - var currentTime = fxNow || createFxNow(), - remaining = Math.max( 0, animation.startTime + animation.duration - currentTime ), - - // Support: Android 2.3 only - // Archaic crash bug won't allow us to use `1 - ( 0.5 || 0 )` (trac-12497) - temp = remaining / animation.duration || 0, - percent = 1 - temp, - index = 0, - length = animation.tweens.length; - - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( percent ); - } - - deferred.notifyWith( elem, [ animation, percent, remaining ] ); - - // If there's more to do, yield - if ( percent < 1 && length ) { - return remaining; - } - - // If this was an empty animation, synthesize a final progress notification - if ( !length ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - } - - // Resolve the animation and report its conclusion - deferred.resolveWith( elem, [ animation ] ); - return false; - }, - animation = deferred.promise( { - elem: elem, - props: jQuery.extend( {}, properties ), - opts: jQuery.extend( true, { - specialEasing: {}, - easing: jQuery.easing._default - }, options ), - originalProperties: properties, - originalOptions: options, - startTime: fxNow || createFxNow(), - duration: options.duration, - tweens: [], - createTween: function( prop, end ) { - var tween = jQuery.Tween( elem, animation.opts, prop, end, - animation.opts.specialEasing[ prop ] || animation.opts.easing ); - animation.tweens.push( tween ); - return tween; - }, - stop: function( gotoEnd ) { - var index = 0, - - // If we are going to the end, we want to run all the tweens - // otherwise we skip this part - length = gotoEnd ? animation.tweens.length : 0; - if ( stopped ) { - return this; - } - stopped = true; - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( 1 ); - } - - // Resolve when we played the last frame; otherwise, reject - if ( gotoEnd ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - deferred.resolveWith( elem, [ animation, gotoEnd ] ); - } else { - deferred.rejectWith( elem, [ animation, gotoEnd ] ); - } - return this; - } - } ), - props = animation.props; - - propFilter( props, animation.opts.specialEasing ); - - for ( ; index < length; index++ ) { - result = Animation.prefilters[ index ].call( animation, elem, props, animation.opts ); - if ( result ) { - if ( isFunction( result.stop ) ) { - jQuery._queueHooks( animation.elem, animation.opts.queue ).stop = - result.stop.bind( result ); - } - return result; - } - } - - jQuery.map( props, createTween, animation ); - - if ( isFunction( animation.opts.start ) ) { - animation.opts.start.call( elem, animation ); - } - - // Attach callbacks from options - animation - .progress( animation.opts.progress ) - .done( animation.opts.done, animation.opts.complete ) - .fail( animation.opts.fail ) - .always( animation.opts.always ); - - jQuery.fx.timer( - jQuery.extend( tick, { - elem: elem, - anim: animation, - queue: animation.opts.queue - } ) - ); - - return animation; -} - -jQuery.Animation = jQuery.extend( Animation, { - - tweeners: { - "*": [ function( prop, value ) { - var tween = this.createTween( prop, value ); - adjustCSS( tween.elem, prop, rcssNum.exec( value ), tween ); - return tween; - } ] - }, - - tweener: function( props, callback ) { - if ( isFunction( props ) ) { - callback = props; - props = [ "*" ]; - } else { - props = props.match( rnothtmlwhite ); - } - - var prop, - index = 0, - length = props.length; - - for ( ; index < length; index++ ) { - prop = props[ index ]; - Animation.tweeners[ prop ] = Animation.tweeners[ prop ] || []; - Animation.tweeners[ prop ].unshift( callback ); - } - }, - - prefilters: [ defaultPrefilter ], - - prefilter: function( callback, prepend ) { - if ( prepend ) { - Animation.prefilters.unshift( callback ); - } else { - Animation.prefilters.push( callback ); - } - } -} ); - -jQuery.speed = function( speed, easing, fn ) { - var opt = speed && typeof speed === "object" ? jQuery.extend( {}, speed ) : { - complete: fn || !fn && easing || - isFunction( speed ) && speed, - duration: speed, - easing: fn && easing || easing && !isFunction( easing ) && easing - }; - - // Go to the end state if fx are off - if ( jQuery.fx.off ) { - opt.duration = 0; - - } else { - if ( typeof opt.duration !== "number" ) { - if ( opt.duration in jQuery.fx.speeds ) { - opt.duration = jQuery.fx.speeds[ opt.duration ]; - - } else { - opt.duration = jQuery.fx.speeds._default; - } - } - } - - // Normalize opt.queue - true/undefined/null -> "fx" - if ( opt.queue == null || opt.queue === true ) { - opt.queue = "fx"; - } - - // Queueing - opt.old = opt.complete; - - opt.complete = function() { - if ( isFunction( opt.old ) ) { - opt.old.call( this ); - } - - if ( opt.queue ) { - jQuery.dequeue( this, opt.queue ); - } - }; - - return opt; -}; - -jQuery.fn.extend( { - fadeTo: function( speed, to, easing, callback ) { - - // Show any hidden elements after setting opacity to 0 - return this.filter( isHiddenWithinTree ).css( "opacity", 0 ).show() - - // Animate to the value specified - .end().animate( { opacity: to }, speed, easing, callback ); - }, - animate: function( prop, speed, easing, callback ) { - var empty = jQuery.isEmptyObject( prop ), - optall = jQuery.speed( speed, easing, callback ), - doAnimation = function() { - - // Operate on a copy of prop so per-property easing won't be lost - var anim = Animation( this, jQuery.extend( {}, prop ), optall ); - - // Empty animations, or finishing resolves immediately - if ( empty || dataPriv.get( this, "finish" ) ) { - anim.stop( true ); - } - }; - - doAnimation.finish = doAnimation; - - return empty || optall.queue === false ? - this.each( doAnimation ) : - this.queue( optall.queue, doAnimation ); - }, - stop: function( type, clearQueue, gotoEnd ) { - var stopQueue = function( hooks ) { - var stop = hooks.stop; - delete hooks.stop; - stop( gotoEnd ); - }; - - if ( typeof type !== "string" ) { - gotoEnd = clearQueue; - clearQueue = type; - type = undefined; - } - if ( clearQueue ) { - this.queue( type || "fx", [] ); - } - - return this.each( function() { - var dequeue = true, - index = type != null && type + "queueHooks", - timers = jQuery.timers, - data = dataPriv.get( this ); - - if ( index ) { - if ( data[ index ] && data[ index ].stop ) { - stopQueue( data[ index ] ); - } - } else { - for ( index in data ) { - if ( data[ index ] && data[ index ].stop && rrun.test( index ) ) { - stopQueue( data[ index ] ); - } - } - } - - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && - ( type == null || timers[ index ].queue === type ) ) { - - timers[ index ].anim.stop( gotoEnd ); - dequeue = false; - timers.splice( index, 1 ); - } - } - - // Start the next in the queue if the last step wasn't forced. - // Timers currently will call their complete callbacks, which - // will dequeue but only if they were gotoEnd. - if ( dequeue || !gotoEnd ) { - jQuery.dequeue( this, type ); - } - } ); - }, - finish: function( type ) { - if ( type !== false ) { - type = type || "fx"; - } - return this.each( function() { - var index, - data = dataPriv.get( this ), - queue = data[ type + "queue" ], - hooks = data[ type + "queueHooks" ], - timers = jQuery.timers, - length = queue ? queue.length : 0; - - // Enable finishing flag on private data - data.finish = true; - - // Empty the queue first - jQuery.queue( this, type, [] ); - - if ( hooks && hooks.stop ) { - hooks.stop.call( this, true ); - } - - // Look for any active animations, and finish them - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && timers[ index ].queue === type ) { - timers[ index ].anim.stop( true ); - timers.splice( index, 1 ); - } - } - - // Look for any animations in the old queue and finish them - for ( index = 0; index < length; index++ ) { - if ( queue[ index ] && queue[ index ].finish ) { - queue[ index ].finish.call( this ); - } - } - - // Turn off finishing flag - delete data.finish; - } ); - } -} ); - -jQuery.each( [ "toggle", "show", "hide" ], function( _i, name ) { - var cssFn = jQuery.fn[ name ]; - jQuery.fn[ name ] = function( speed, easing, callback ) { - return speed == null || typeof speed === "boolean" ? - cssFn.apply( this, arguments ) : - this.animate( genFx( name, true ), speed, easing, callback ); - }; -} ); - -// Generate shortcuts for custom animations -jQuery.each( { - slideDown: genFx( "show" ), - slideUp: genFx( "hide" ), - slideToggle: genFx( "toggle" ), - fadeIn: { opacity: "show" }, - fadeOut: { opacity: "hide" }, - fadeToggle: { opacity: "toggle" } -}, function( name, props ) { - jQuery.fn[ name ] = function( speed, easing, callback ) { - return this.animate( props, speed, easing, callback ); - }; -} ); - -jQuery.timers = []; -jQuery.fx.tick = function() { - var timer, - i = 0, - timers = jQuery.timers; - - fxNow = Date.now(); - - for ( ; i < timers.length; i++ ) { - timer = timers[ i ]; - - // Run the timer and safely remove it when done (allowing for external removal) - if ( !timer() && timers[ i ] === timer ) { - timers.splice( i--, 1 ); - } - } - - if ( !timers.length ) { - jQuery.fx.stop(); - } - fxNow = undefined; -}; - -jQuery.fx.timer = function( timer ) { - jQuery.timers.push( timer ); - jQuery.fx.start(); -}; - -jQuery.fx.interval = 13; -jQuery.fx.start = function() { - if ( inProgress ) { - return; - } - - inProgress = true; - schedule(); -}; - -jQuery.fx.stop = function() { - inProgress = null; -}; - -jQuery.fx.speeds = { - slow: 600, - fast: 200, - - // Default speed - _default: 400 -}; - - -// Based off of the plugin by Clint Helfers, with permission. -jQuery.fn.delay = function( time, type ) { - time = jQuery.fx ? jQuery.fx.speeds[ time ] || time : time; - type = type || "fx"; - - return this.queue( type, function( next, hooks ) { - var timeout = window.setTimeout( next, time ); - hooks.stop = function() { - window.clearTimeout( timeout ); - }; - } ); -}; - - -( function() { - var input = document.createElement( "input" ), - select = document.createElement( "select" ), - opt = select.appendChild( document.createElement( "option" ) ); - - input.type = "checkbox"; - - // Support: Android <=4.3 only - // Default value for a checkbox should be "on" - support.checkOn = input.value !== ""; - - // Support: IE <=11 only - // Must access selectedIndex to make default options select - support.optSelected = opt.selected; - - // Support: IE <=11 only - // An input loses its value after becoming a radio - input = document.createElement( "input" ); - input.value = "t"; - input.type = "radio"; - support.radioValue = input.value === "t"; -} )(); - - -var boolHook, - attrHandle = jQuery.expr.attrHandle; - -jQuery.fn.extend( { - attr: function( name, value ) { - return access( this, jQuery.attr, name, value, arguments.length > 1 ); - }, - - removeAttr: function( name ) { - return this.each( function() { - jQuery.removeAttr( this, name ); - } ); - } -} ); - -jQuery.extend( { - attr: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set attributes on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - // Fallback to prop when attributes are not supported - if ( typeof elem.getAttribute === "undefined" ) { - return jQuery.prop( elem, name, value ); - } - - // Attribute hooks are determined by the lowercase version - // Grab necessary hook if one is defined - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - hooks = jQuery.attrHooks[ name.toLowerCase() ] || - ( jQuery.expr.match.bool.test( name ) ? boolHook : undefined ); - } - - if ( value !== undefined ) { - if ( value === null ) { - jQuery.removeAttr( elem, name ); - return; - } - - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - elem.setAttribute( name, value + "" ); - return value; - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - ret = jQuery.find.attr( elem, name ); - - // Non-existent attributes return null, we normalize to undefined - return ret == null ? undefined : ret; - }, - - attrHooks: { - type: { - set: function( elem, value ) { - if ( !support.radioValue && value === "radio" && - nodeName( elem, "input" ) ) { - var val = elem.value; - elem.setAttribute( "type", value ); - if ( val ) { - elem.value = val; - } - return value; - } - } - } - }, - - removeAttr: function( elem, value ) { - var name, - i = 0, - - // Attribute names can contain non-HTML whitespace characters - // https://html.spec.whatwg.org/multipage/syntax.html#attributes-2 - attrNames = value && value.match( rnothtmlwhite ); - - if ( attrNames && elem.nodeType === 1 ) { - while ( ( name = attrNames[ i++ ] ) ) { - elem.removeAttribute( name ); - } - } - } -} ); - -// Hooks for boolean attributes -boolHook = { - set: function( elem, value, name ) { - if ( value === false ) { - - // Remove boolean attributes when set to false - jQuery.removeAttr( elem, name ); - } else { - elem.setAttribute( name, name ); - } - return name; - } -}; - -jQuery.each( jQuery.expr.match.bool.source.match( /\w+/g ), function( _i, name ) { - var getter = attrHandle[ name ] || jQuery.find.attr; - - attrHandle[ name ] = function( elem, name, isXML ) { - var ret, handle, - lowercaseName = name.toLowerCase(); - - if ( !isXML ) { - - // Avoid an infinite loop by temporarily removing this function from the getter - handle = attrHandle[ lowercaseName ]; - attrHandle[ lowercaseName ] = ret; - ret = getter( elem, name, isXML ) != null ? - lowercaseName : - null; - attrHandle[ lowercaseName ] = handle; - } - return ret; - }; -} ); - - - - -var rfocusable = /^(?:input|select|textarea|button)$/i, - rclickable = /^(?:a|area)$/i; - -jQuery.fn.extend( { - prop: function( name, value ) { - return access( this, jQuery.prop, name, value, arguments.length > 1 ); - }, - - removeProp: function( name ) { - return this.each( function() { - delete this[ jQuery.propFix[ name ] || name ]; - } ); - } -} ); - -jQuery.extend( { - prop: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set properties on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - - // Fix name and attach hooks - name = jQuery.propFix[ name ] || name; - hooks = jQuery.propHooks[ name ]; - } - - if ( value !== undefined ) { - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - return ( elem[ name ] = value ); - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - return elem[ name ]; - }, - - propHooks: { - tabIndex: { - get: function( elem ) { - - // Support: IE <=9 - 11 only - // elem.tabIndex doesn't always return the - // correct value when it hasn't been explicitly set - // Use proper attribute retrieval (trac-12072) - var tabindex = jQuery.find.attr( elem, "tabindex" ); - - if ( tabindex ) { - return parseInt( tabindex, 10 ); - } - - if ( - rfocusable.test( elem.nodeName ) || - rclickable.test( elem.nodeName ) && - elem.href - ) { - return 0; - } - - return -1; - } - } - }, - - propFix: { - "for": "htmlFor", - "class": "className" - } -} ); - -// Support: IE <=11 only -// Accessing the selectedIndex property -// forces the browser to respect setting selected -// on the option -// The getter ensures a default option is selected -// when in an optgroup -// eslint rule "no-unused-expressions" is disabled for this code -// since it considers such accessions noop -if ( !support.optSelected ) { - jQuery.propHooks.selected = { - get: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent && parent.parentNode ) { - parent.parentNode.selectedIndex; - } - return null; - }, - set: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent ) { - parent.selectedIndex; - - if ( parent.parentNode ) { - parent.parentNode.selectedIndex; - } - } - } - }; -} - -jQuery.each( [ - "tabIndex", - "readOnly", - "maxLength", - "cellSpacing", - "cellPadding", - "rowSpan", - "colSpan", - "useMap", - "frameBorder", - "contentEditable" -], function() { - jQuery.propFix[ this.toLowerCase() ] = this; -} ); - - - - - // Strip and collapse whitespace according to HTML spec - // https://infra.spec.whatwg.org/#strip-and-collapse-ascii-whitespace - function stripAndCollapse( value ) { - var tokens = value.match( rnothtmlwhite ) || []; - return tokens.join( " " ); - } - - -function getClass( elem ) { - return elem.getAttribute && elem.getAttribute( "class" ) || ""; -} - -function classesToArray( value ) { - if ( Array.isArray( value ) ) { - return value; - } - if ( typeof value === "string" ) { - return value.match( rnothtmlwhite ) || []; - } - return []; -} - -jQuery.fn.extend( { - addClass: function( value ) { - var classNames, cur, curValue, className, i, finalValue; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).addClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - classNames = classesToArray( value ); - - if ( classNames.length ) { - return this.each( function() { - curValue = getClass( this ); - cur = this.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - if ( cur.indexOf( " " + className + " " ) < 0 ) { - cur += className + " "; - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - this.setAttribute( "class", finalValue ); - } - } - } ); - } - - return this; - }, - - removeClass: function( value ) { - var classNames, cur, curValue, className, i, finalValue; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).removeClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - if ( !arguments.length ) { - return this.attr( "class", "" ); - } - - classNames = classesToArray( value ); - - if ( classNames.length ) { - return this.each( function() { - curValue = getClass( this ); - - // This expression is here for better compressibility (see addClass) - cur = this.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - - // Remove *all* instances - while ( cur.indexOf( " " + className + " " ) > -1 ) { - cur = cur.replace( " " + className + " ", " " ); - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - this.setAttribute( "class", finalValue ); - } - } - } ); - } - - return this; - }, - - toggleClass: function( value, stateVal ) { - var classNames, className, i, self, - type = typeof value, - isValidValue = type === "string" || Array.isArray( value ); - - if ( isFunction( value ) ) { - return this.each( function( i ) { - jQuery( this ).toggleClass( - value.call( this, i, getClass( this ), stateVal ), - stateVal - ); - } ); - } - - if ( typeof stateVal === "boolean" && isValidValue ) { - return stateVal ? this.addClass( value ) : this.removeClass( value ); - } - - classNames = classesToArray( value ); - - return this.each( function() { - if ( isValidValue ) { - - // Toggle individual class names - self = jQuery( this ); - - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - - // Check each className given, space separated list - if ( self.hasClass( className ) ) { - self.removeClass( className ); - } else { - self.addClass( className ); - } - } - - // Toggle whole class name - } else if ( value === undefined || type === "boolean" ) { - className = getClass( this ); - if ( className ) { - - // Store className if set - dataPriv.set( this, "__className__", className ); - } - - // If the element has a class name or if we're passed `false`, - // then remove the whole classname (if there was one, the above saved it). - // Otherwise bring back whatever was previously saved (if anything), - // falling back to the empty string if nothing was stored. - if ( this.setAttribute ) { - this.setAttribute( "class", - className || value === false ? - "" : - dataPriv.get( this, "__className__" ) || "" - ); - } - } - } ); - }, - - hasClass: function( selector ) { - var className, elem, - i = 0; - - className = " " + selector + " "; - while ( ( elem = this[ i++ ] ) ) { - if ( elem.nodeType === 1 && - ( " " + stripAndCollapse( getClass( elem ) ) + " " ).indexOf( className ) > -1 ) { - return true; - } - } - - return false; - } -} ); - - - - -var rreturn = /\r/g; - -jQuery.fn.extend( { - val: function( value ) { - var hooks, ret, valueIsFunction, - elem = this[ 0 ]; - - if ( !arguments.length ) { - if ( elem ) { - hooks = jQuery.valHooks[ elem.type ] || - jQuery.valHooks[ elem.nodeName.toLowerCase() ]; - - if ( hooks && - "get" in hooks && - ( ret = hooks.get( elem, "value" ) ) !== undefined - ) { - return ret; - } - - ret = elem.value; - - // Handle most common string cases - if ( typeof ret === "string" ) { - return ret.replace( rreturn, "" ); - } - - // Handle cases where value is null/undef or number - return ret == null ? "" : ret; - } - - return; - } - - valueIsFunction = isFunction( value ); - - return this.each( function( i ) { - var val; - - if ( this.nodeType !== 1 ) { - return; - } - - if ( valueIsFunction ) { - val = value.call( this, i, jQuery( this ).val() ); - } else { - val = value; - } - - // Treat null/undefined as ""; convert numbers to string - if ( val == null ) { - val = ""; - - } else if ( typeof val === "number" ) { - val += ""; - - } else if ( Array.isArray( val ) ) { - val = jQuery.map( val, function( value ) { - return value == null ? "" : value + ""; - } ); - } - - hooks = jQuery.valHooks[ this.type ] || jQuery.valHooks[ this.nodeName.toLowerCase() ]; - - // If set returns undefined, fall back to normal setting - if ( !hooks || !( "set" in hooks ) || hooks.set( this, val, "value" ) === undefined ) { - this.value = val; - } - } ); - } -} ); - -jQuery.extend( { - valHooks: { - option: { - get: function( elem ) { - - var val = jQuery.find.attr( elem, "value" ); - return val != null ? - val : - - // Support: IE <=10 - 11 only - // option.text throws exceptions (trac-14686, trac-14858) - // Strip and collapse whitespace - // https://html.spec.whatwg.org/#strip-and-collapse-whitespace - stripAndCollapse( jQuery.text( elem ) ); - } - }, - select: { - get: function( elem ) { - var value, option, i, - options = elem.options, - index = elem.selectedIndex, - one = elem.type === "select-one", - values = one ? null : [], - max = one ? index + 1 : options.length; - - if ( index < 0 ) { - i = max; - - } else { - i = one ? index : 0; - } - - // Loop through all the selected options - for ( ; i < max; i++ ) { - option = options[ i ]; - - // Support: IE <=9 only - // IE8-9 doesn't update selected after form reset (trac-2551) - if ( ( option.selected || i === index ) && - - // Don't return options that are disabled or in a disabled optgroup - !option.disabled && - ( !option.parentNode.disabled || - !nodeName( option.parentNode, "optgroup" ) ) ) { - - // Get the specific value for the option - value = jQuery( option ).val(); - - // We don't need an array for one selects - if ( one ) { - return value; - } - - // Multi-Selects return an array - values.push( value ); - } - } - - return values; - }, - - set: function( elem, value ) { - var optionSet, option, - options = elem.options, - values = jQuery.makeArray( value ), - i = options.length; - - while ( i-- ) { - option = options[ i ]; - - /* eslint-disable no-cond-assign */ - - if ( option.selected = - jQuery.inArray( jQuery.valHooks.option.get( option ), values ) > -1 - ) { - optionSet = true; - } - - /* eslint-enable no-cond-assign */ - } - - // Force browsers to behave consistently when non-matching value is set - if ( !optionSet ) { - elem.selectedIndex = -1; - } - return values; - } - } - } -} ); - -// Radios and checkboxes getter/setter -jQuery.each( [ "radio", "checkbox" ], function() { - jQuery.valHooks[ this ] = { - set: function( elem, value ) { - if ( Array.isArray( value ) ) { - return ( elem.checked = jQuery.inArray( jQuery( elem ).val(), value ) > -1 ); - } - } - }; - if ( !support.checkOn ) { - jQuery.valHooks[ this ].get = function( elem ) { - return elem.getAttribute( "value" ) === null ? "on" : elem.value; - }; - } -} ); - - - - -// Return jQuery for attributes-only inclusion -var location = window.location; - -var nonce = { guid: Date.now() }; - -var rquery = ( /\?/ ); - - - -// Cross-browser xml parsing -jQuery.parseXML = function( data ) { - var xml, parserErrorElem; - if ( !data || typeof data !== "string" ) { - return null; - } - - // Support: IE 9 - 11 only - // IE throws on parseFromString with invalid input. - try { - xml = ( new window.DOMParser() ).parseFromString( data, "text/xml" ); - } catch ( e ) {} - - parserErrorElem = xml && xml.getElementsByTagName( "parsererror" )[ 0 ]; - if ( !xml || parserErrorElem ) { - jQuery.error( "Invalid XML: " + ( - parserErrorElem ? - jQuery.map( parserErrorElem.childNodes, function( el ) { - return el.textContent; - } ).join( "\n" ) : - data - ) ); - } - return xml; -}; - - -var rfocusMorph = /^(?:focusinfocus|focusoutblur)$/, - stopPropagationCallback = function( e ) { - e.stopPropagation(); - }; - -jQuery.extend( jQuery.event, { - - trigger: function( event, data, elem, onlyHandlers ) { - - var i, cur, tmp, bubbleType, ontype, handle, special, lastElement, - eventPath = [ elem || document ], - type = hasOwn.call( event, "type" ) ? event.type : event, - namespaces = hasOwn.call( event, "namespace" ) ? event.namespace.split( "." ) : []; - - cur = lastElement = tmp = elem = elem || document; - - // Don't do events on text and comment nodes - if ( elem.nodeType === 3 || elem.nodeType === 8 ) { - return; - } - - // focus/blur morphs to focusin/out; ensure we're not firing them right now - if ( rfocusMorph.test( type + jQuery.event.triggered ) ) { - return; - } - - if ( type.indexOf( "." ) > -1 ) { - - // Namespaced trigger; create a regexp to match event type in handle() - namespaces = type.split( "." ); - type = namespaces.shift(); - namespaces.sort(); - } - ontype = type.indexOf( ":" ) < 0 && "on" + type; - - // Caller can pass in a jQuery.Event object, Object, or just an event type string - event = event[ jQuery.expando ] ? - event : - new jQuery.Event( type, typeof event === "object" && event ); - - // Trigger bitmask: & 1 for native handlers; & 2 for jQuery (always true) - event.isTrigger = onlyHandlers ? 2 : 3; - event.namespace = namespaces.join( "." ); - event.rnamespace = event.namespace ? - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ) : - null; - - // Clean up the event in case it is being reused - event.result = undefined; - if ( !event.target ) { - event.target = elem; - } - - // Clone any incoming data and prepend the event, creating the handler arg list - data = data == null ? - [ event ] : - jQuery.makeArray( data, [ event ] ); - - // Allow special events to draw outside the lines - special = jQuery.event.special[ type ] || {}; - if ( !onlyHandlers && special.trigger && special.trigger.apply( elem, data ) === false ) { - return; - } - - // Determine event propagation path in advance, per W3C events spec (trac-9951) - // Bubble up to document, then to window; watch for a global ownerDocument var (trac-9724) - if ( !onlyHandlers && !special.noBubble && !isWindow( elem ) ) { - - bubbleType = special.delegateType || type; - if ( !rfocusMorph.test( bubbleType + type ) ) { - cur = cur.parentNode; - } - for ( ; cur; cur = cur.parentNode ) { - eventPath.push( cur ); - tmp = cur; - } - - // Only add window if we got to document (e.g., not plain obj or detached DOM) - if ( tmp === ( elem.ownerDocument || document ) ) { - eventPath.push( tmp.defaultView || tmp.parentWindow || window ); - } - } - - // Fire handlers on the event path - i = 0; - while ( ( cur = eventPath[ i++ ] ) && !event.isPropagationStopped() ) { - lastElement = cur; - event.type = i > 1 ? - bubbleType : - special.bindType || type; - - // jQuery handler - handle = ( dataPriv.get( cur, "events" ) || Object.create( null ) )[ event.type ] && - dataPriv.get( cur, "handle" ); - if ( handle ) { - handle.apply( cur, data ); - } - - // Native handler - handle = ontype && cur[ ontype ]; - if ( handle && handle.apply && acceptData( cur ) ) { - event.result = handle.apply( cur, data ); - if ( event.result === false ) { - event.preventDefault(); - } - } - } - event.type = type; - - // If nobody prevented the default action, do it now - if ( !onlyHandlers && !event.isDefaultPrevented() ) { - - if ( ( !special._default || - special._default.apply( eventPath.pop(), data ) === false ) && - acceptData( elem ) ) { - - // Call a native DOM method on the target with the same name as the event. - // Don't do default actions on window, that's where global variables be (trac-6170) - if ( ontype && isFunction( elem[ type ] ) && !isWindow( elem ) ) { - - // Don't re-trigger an onFOO event when we call its FOO() method - tmp = elem[ ontype ]; - - if ( tmp ) { - elem[ ontype ] = null; - } - - // Prevent re-triggering of the same event, since we already bubbled it above - jQuery.event.triggered = type; - - if ( event.isPropagationStopped() ) { - lastElement.addEventListener( type, stopPropagationCallback ); - } - - elem[ type ](); - - if ( event.isPropagationStopped() ) { - lastElement.removeEventListener( type, stopPropagationCallback ); - } - - jQuery.event.triggered = undefined; - - if ( tmp ) { - elem[ ontype ] = tmp; - } - } - } - } - - return event.result; - }, - - // Piggyback on a donor event to simulate a different one - // Used only for `focus(in | out)` events - simulate: function( type, elem, event ) { - var e = jQuery.extend( - new jQuery.Event(), - event, - { - type: type, - isSimulated: true - } - ); - - jQuery.event.trigger( e, null, elem ); - } - -} ); - -jQuery.fn.extend( { - - trigger: function( type, data ) { - return this.each( function() { - jQuery.event.trigger( type, data, this ); - } ); - }, - triggerHandler: function( type, data ) { - var elem = this[ 0 ]; - if ( elem ) { - return jQuery.event.trigger( type, data, elem, true ); - } - } -} ); - - -var - rbracket = /\[\]$/, - rCRLF = /\r?\n/g, - rsubmitterTypes = /^(?:submit|button|image|reset|file)$/i, - rsubmittable = /^(?:input|select|textarea|keygen)/i; - -function buildParams( prefix, obj, traditional, add ) { - var name; - - if ( Array.isArray( obj ) ) { - - // Serialize array item. - jQuery.each( obj, function( i, v ) { - if ( traditional || rbracket.test( prefix ) ) { - - // Treat each array item as a scalar. - add( prefix, v ); - - } else { - - // Item is non-scalar (array or object), encode its numeric index. - buildParams( - prefix + "[" + ( typeof v === "object" && v != null ? i : "" ) + "]", - v, - traditional, - add - ); - } - } ); - - } else if ( !traditional && toType( obj ) === "object" ) { - - // Serialize object item. - for ( name in obj ) { - buildParams( prefix + "[" + name + "]", obj[ name ], traditional, add ); - } - - } else { - - // Serialize scalar item. - add( prefix, obj ); - } -} - -// Serialize an array of form elements or a set of -// key/values into a query string -jQuery.param = function( a, traditional ) { - var prefix, - s = [], - add = function( key, valueOrFunction ) { - - // If value is a function, invoke it and use its return value - var value = isFunction( valueOrFunction ) ? - valueOrFunction() : - valueOrFunction; - - s[ s.length ] = encodeURIComponent( key ) + "=" + - encodeURIComponent( value == null ? "" : value ); - }; - - if ( a == null ) { - return ""; - } - - // If an array was passed in, assume that it is an array of form elements. - if ( Array.isArray( a ) || ( a.jquery && !jQuery.isPlainObject( a ) ) ) { - - // Serialize the form elements - jQuery.each( a, function() { - add( this.name, this.value ); - } ); - - } else { - - // If traditional, encode the "old" way (the way 1.3.2 or older - // did it), otherwise encode params recursively. - for ( prefix in a ) { - buildParams( prefix, a[ prefix ], traditional, add ); - } - } - - // Return the resulting serialization - return s.join( "&" ); -}; - -jQuery.fn.extend( { - serialize: function() { - return jQuery.param( this.serializeArray() ); - }, - serializeArray: function() { - return this.map( function() { - - // Can add propHook for "elements" to filter or add form elements - var elements = jQuery.prop( this, "elements" ); - return elements ? jQuery.makeArray( elements ) : this; - } ).filter( function() { - var type = this.type; - - // Use .is( ":disabled" ) so that fieldset[disabled] works - return this.name && !jQuery( this ).is( ":disabled" ) && - rsubmittable.test( this.nodeName ) && !rsubmitterTypes.test( type ) && - ( this.checked || !rcheckableType.test( type ) ); - } ).map( function( _i, elem ) { - var val = jQuery( this ).val(); - - if ( val == null ) { - return null; - } - - if ( Array.isArray( val ) ) { - return jQuery.map( val, function( val ) { - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ); - } - - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ).get(); - } -} ); - - -var - r20 = /%20/g, - rhash = /#.*$/, - rantiCache = /([?&])_=[^&]*/, - rheaders = /^(.*?):[ \t]*([^\r\n]*)$/mg, - - // trac-7653, trac-8125, trac-8152: local protocol detection - rlocalProtocol = /^(?:about|app|app-storage|.+-extension|file|res|widget):$/, - rnoContent = /^(?:GET|HEAD)$/, - rprotocol = /^\/\//, - - /* Prefilters - * 1) They are useful to introduce custom dataTypes (see ajax/jsonp.js for an example) - * 2) These are called: - * - BEFORE asking for a transport - * - AFTER param serialization (s.data is a string if s.processData is true) - * 3) key is the dataType - * 4) the catchall symbol "*" can be used - * 5) execution will start with transport dataType and THEN continue down to "*" if needed - */ - prefilters = {}, - - /* Transports bindings - * 1) key is the dataType - * 2) the catchall symbol "*" can be used - * 3) selection will start with transport dataType and THEN go to "*" if needed - */ - transports = {}, - - // Avoid comment-prolog char sequence (trac-10098); must appease lint and evade compression - allTypes = "*/".concat( "*" ), - - // Anchor tag for parsing the document origin - originAnchor = document.createElement( "a" ); - -originAnchor.href = location.href; - -// Base "constructor" for jQuery.ajaxPrefilter and jQuery.ajaxTransport -function addToPrefiltersOrTransports( structure ) { - - // dataTypeExpression is optional and defaults to "*" - return function( dataTypeExpression, func ) { - - if ( typeof dataTypeExpression !== "string" ) { - func = dataTypeExpression; - dataTypeExpression = "*"; - } - - var dataType, - i = 0, - dataTypes = dataTypeExpression.toLowerCase().match( rnothtmlwhite ) || []; - - if ( isFunction( func ) ) { - - // For each dataType in the dataTypeExpression - while ( ( dataType = dataTypes[ i++ ] ) ) { - - // Prepend if requested - if ( dataType[ 0 ] === "+" ) { - dataType = dataType.slice( 1 ) || "*"; - ( structure[ dataType ] = structure[ dataType ] || [] ).unshift( func ); - - // Otherwise append - } else { - ( structure[ dataType ] = structure[ dataType ] || [] ).push( func ); - } - } - } - }; -} - -// Base inspection function for prefilters and transports -function inspectPrefiltersOrTransports( structure, options, originalOptions, jqXHR ) { - - var inspected = {}, - seekingTransport = ( structure === transports ); - - function inspect( dataType ) { - var selected; - inspected[ dataType ] = true; - jQuery.each( structure[ dataType ] || [], function( _, prefilterOrFactory ) { - var dataTypeOrTransport = prefilterOrFactory( options, originalOptions, jqXHR ); - if ( typeof dataTypeOrTransport === "string" && - !seekingTransport && !inspected[ dataTypeOrTransport ] ) { - - options.dataTypes.unshift( dataTypeOrTransport ); - inspect( dataTypeOrTransport ); - return false; - } else if ( seekingTransport ) { - return !( selected = dataTypeOrTransport ); - } - } ); - return selected; - } - - return inspect( options.dataTypes[ 0 ] ) || !inspected[ "*" ] && inspect( "*" ); -} - -// A special extend for ajax options -// that takes "flat" options (not to be deep extended) -// Fixes trac-9887 -function ajaxExtend( target, src ) { - var key, deep, - flatOptions = jQuery.ajaxSettings.flatOptions || {}; - - for ( key in src ) { - if ( src[ key ] !== undefined ) { - ( flatOptions[ key ] ? target : ( deep || ( deep = {} ) ) )[ key ] = src[ key ]; - } - } - if ( deep ) { - jQuery.extend( true, target, deep ); - } - - return target; -} - -/* Handles responses to an ajax request: - * - finds the right dataType (mediates between content-type and expected dataType) - * - returns the corresponding response - */ -function ajaxHandleResponses( s, jqXHR, responses ) { - - var ct, type, finalDataType, firstDataType, - contents = s.contents, - dataTypes = s.dataTypes; - - // Remove auto dataType and get content-type in the process - while ( dataTypes[ 0 ] === "*" ) { - dataTypes.shift(); - if ( ct === undefined ) { - ct = s.mimeType || jqXHR.getResponseHeader( "Content-Type" ); - } - } - - // Check if we're dealing with a known content-type - if ( ct ) { - for ( type in contents ) { - if ( contents[ type ] && contents[ type ].test( ct ) ) { - dataTypes.unshift( type ); - break; - } - } - } - - // Check to see if we have a response for the expected dataType - if ( dataTypes[ 0 ] in responses ) { - finalDataType = dataTypes[ 0 ]; - } else { - - // Try convertible dataTypes - for ( type in responses ) { - if ( !dataTypes[ 0 ] || s.converters[ type + " " + dataTypes[ 0 ] ] ) { - finalDataType = type; - break; - } - if ( !firstDataType ) { - firstDataType = type; - } - } - - // Or just use first one - finalDataType = finalDataType || firstDataType; - } - - // If we found a dataType - // We add the dataType to the list if needed - // and return the corresponding response - if ( finalDataType ) { - if ( finalDataType !== dataTypes[ 0 ] ) { - dataTypes.unshift( finalDataType ); - } - return responses[ finalDataType ]; - } -} - -/* Chain conversions given the request and the original response - * Also sets the responseXXX fields on the jqXHR instance - */ -function ajaxConvert( s, response, jqXHR, isSuccess ) { - var conv2, current, conv, tmp, prev, - converters = {}, - - // Work with a copy of dataTypes in case we need to modify it for conversion - dataTypes = s.dataTypes.slice(); - - // Create converters map with lowercased keys - if ( dataTypes[ 1 ] ) { - for ( conv in s.converters ) { - converters[ conv.toLowerCase() ] = s.converters[ conv ]; - } - } - - current = dataTypes.shift(); - - // Convert to each sequential dataType - while ( current ) { - - if ( s.responseFields[ current ] ) { - jqXHR[ s.responseFields[ current ] ] = response; - } - - // Apply the dataFilter if provided - if ( !prev && isSuccess && s.dataFilter ) { - response = s.dataFilter( response, s.dataType ); - } - - prev = current; - current = dataTypes.shift(); - - if ( current ) { - - // There's only work to do if current dataType is non-auto - if ( current === "*" ) { - - current = prev; - - // Convert response if prev dataType is non-auto and differs from current - } else if ( prev !== "*" && prev !== current ) { - - // Seek a direct converter - conv = converters[ prev + " " + current ] || converters[ "* " + current ]; - - // If none found, seek a pair - if ( !conv ) { - for ( conv2 in converters ) { - - // If conv2 outputs current - tmp = conv2.split( " " ); - if ( tmp[ 1 ] === current ) { - - // If prev can be converted to accepted input - conv = converters[ prev + " " + tmp[ 0 ] ] || - converters[ "* " + tmp[ 0 ] ]; - if ( conv ) { - - // Condense equivalence converters - if ( conv === true ) { - conv = converters[ conv2 ]; - - // Otherwise, insert the intermediate dataType - } else if ( converters[ conv2 ] !== true ) { - current = tmp[ 0 ]; - dataTypes.unshift( tmp[ 1 ] ); - } - break; - } - } - } - } - - // Apply converter (if not an equivalence) - if ( conv !== true ) { - - // Unless errors are allowed to bubble, catch and return them - if ( conv && s.throws ) { - response = conv( response ); - } else { - try { - response = conv( response ); - } catch ( e ) { - return { - state: "parsererror", - error: conv ? e : "No conversion from " + prev + " to " + current - }; - } - } - } - } - } - } - - return { state: "success", data: response }; -} - -jQuery.extend( { - - // Counter for holding the number of active queries - active: 0, - - // Last-Modified header cache for next request - lastModified: {}, - etag: {}, - - ajaxSettings: { - url: location.href, - type: "GET", - isLocal: rlocalProtocol.test( location.protocol ), - global: true, - processData: true, - async: true, - contentType: "application/x-www-form-urlencoded; charset=UTF-8", - - /* - timeout: 0, - data: null, - dataType: null, - username: null, - password: null, - cache: null, - throws: false, - traditional: false, - headers: {}, - */ - - accepts: { - "*": allTypes, - text: "text/plain", - html: "text/html", - xml: "application/xml, text/xml", - json: "application/json, text/javascript" - }, - - contents: { - xml: /\bxml\b/, - html: /\bhtml/, - json: /\bjson\b/ - }, - - responseFields: { - xml: "responseXML", - text: "responseText", - json: "responseJSON" - }, - - // Data converters - // Keys separate source (or catchall "*") and destination types with a single space - converters: { - - // Convert anything to text - "* text": String, - - // Text to html (true = no transformation) - "text html": true, - - // Evaluate text as a json expression - "text json": JSON.parse, - - // Parse text as xml - "text xml": jQuery.parseXML - }, - - // For options that shouldn't be deep extended: - // you can add your own custom options here if - // and when you create one that shouldn't be - // deep extended (see ajaxExtend) - flatOptions: { - url: true, - context: true - } - }, - - // Creates a full fledged settings object into target - // with both ajaxSettings and settings fields. - // If target is omitted, writes into ajaxSettings. - ajaxSetup: function( target, settings ) { - return settings ? - - // Building a settings object - ajaxExtend( ajaxExtend( target, jQuery.ajaxSettings ), settings ) : - - // Extending ajaxSettings - ajaxExtend( jQuery.ajaxSettings, target ); - }, - - ajaxPrefilter: addToPrefiltersOrTransports( prefilters ), - ajaxTransport: addToPrefiltersOrTransports( transports ), - - // Main method - ajax: function( url, options ) { - - // If url is an object, simulate pre-1.5 signature - if ( typeof url === "object" ) { - options = url; - url = undefined; - } - - // Force options to be an object - options = options || {}; - - var transport, - - // URL without anti-cache param - cacheURL, - - // Response headers - responseHeadersString, - responseHeaders, - - // timeout handle - timeoutTimer, - - // Url cleanup var - urlAnchor, - - // Request state (becomes false upon send and true upon completion) - completed, - - // To know if global events are to be dispatched - fireGlobals, - - // Loop variable - i, - - // uncached part of the url - uncached, - - // Create the final options object - s = jQuery.ajaxSetup( {}, options ), - - // Callbacks context - callbackContext = s.context || s, - - // Context for global events is callbackContext if it is a DOM node or jQuery collection - globalEventContext = s.context && - ( callbackContext.nodeType || callbackContext.jquery ) ? - jQuery( callbackContext ) : - jQuery.event, - - // Deferreds - deferred = jQuery.Deferred(), - completeDeferred = jQuery.Callbacks( "once memory" ), - - // Status-dependent callbacks - statusCode = s.statusCode || {}, - - // Headers (they are sent all at once) - requestHeaders = {}, - requestHeadersNames = {}, - - // Default abort message - strAbort = "canceled", - - // Fake xhr - jqXHR = { - readyState: 0, - - // Builds headers hashtable if needed - getResponseHeader: function( key ) { - var match; - if ( completed ) { - if ( !responseHeaders ) { - responseHeaders = {}; - while ( ( match = rheaders.exec( responseHeadersString ) ) ) { - responseHeaders[ match[ 1 ].toLowerCase() + " " ] = - ( responseHeaders[ match[ 1 ].toLowerCase() + " " ] || [] ) - .concat( match[ 2 ] ); - } - } - match = responseHeaders[ key.toLowerCase() + " " ]; - } - return match == null ? null : match.join( ", " ); - }, - - // Raw string - getAllResponseHeaders: function() { - return completed ? responseHeadersString : null; - }, - - // Caches the header - setRequestHeader: function( name, value ) { - if ( completed == null ) { - name = requestHeadersNames[ name.toLowerCase() ] = - requestHeadersNames[ name.toLowerCase() ] || name; - requestHeaders[ name ] = value; - } - return this; - }, - - // Overrides response content-type header - overrideMimeType: function( type ) { - if ( completed == null ) { - s.mimeType = type; - } - return this; - }, - - // Status-dependent callbacks - statusCode: function( map ) { - var code; - if ( map ) { - if ( completed ) { - - // Execute the appropriate callbacks - jqXHR.always( map[ jqXHR.status ] ); - } else { - - // Lazy-add the new callbacks in a way that preserves old ones - for ( code in map ) { - statusCode[ code ] = [ statusCode[ code ], map[ code ] ]; - } - } - } - return this; - }, - - // Cancel the request - abort: function( statusText ) { - var finalText = statusText || strAbort; - if ( transport ) { - transport.abort( finalText ); - } - done( 0, finalText ); - return this; - } - }; - - // Attach deferreds - deferred.promise( jqXHR ); - - // Add protocol if not provided (prefilters might expect it) - // Handle falsy url in the settings object (trac-10093: consistency with old signature) - // We also use the url parameter if available - s.url = ( ( url || s.url || location.href ) + "" ) - .replace( rprotocol, location.protocol + "//" ); - - // Alias method option to type as per ticket trac-12004 - s.type = options.method || options.type || s.method || s.type; - - // Extract dataTypes list - s.dataTypes = ( s.dataType || "*" ).toLowerCase().match( rnothtmlwhite ) || [ "" ]; - - // A cross-domain request is in order when the origin doesn't match the current origin. - if ( s.crossDomain == null ) { - urlAnchor = document.createElement( "a" ); - - // Support: IE <=8 - 11, Edge 12 - 15 - // IE throws exception on accessing the href property if url is malformed, - // e.g. http://example.com:80x/ - try { - urlAnchor.href = s.url; - - // Support: IE <=8 - 11 only - // Anchor's host property isn't correctly set when s.url is relative - urlAnchor.href = urlAnchor.href; - s.crossDomain = originAnchor.protocol + "//" + originAnchor.host !== - urlAnchor.protocol + "//" + urlAnchor.host; - } catch ( e ) { - - // If there is an error parsing the URL, assume it is crossDomain, - // it can be rejected by the transport if it is invalid - s.crossDomain = true; - } - } - - // Convert data if not already a string - if ( s.data && s.processData && typeof s.data !== "string" ) { - s.data = jQuery.param( s.data, s.traditional ); - } - - // Apply prefilters - inspectPrefiltersOrTransports( prefilters, s, options, jqXHR ); - - // If request was aborted inside a prefilter, stop there - if ( completed ) { - return jqXHR; - } - - // We can fire global events as of now if asked to - // Don't fire events if jQuery.event is undefined in an AMD-usage scenario (trac-15118) - fireGlobals = jQuery.event && s.global; - - // Watch for a new set of requests - if ( fireGlobals && jQuery.active++ === 0 ) { - jQuery.event.trigger( "ajaxStart" ); - } - - // Uppercase the type - s.type = s.type.toUpperCase(); - - // Determine if request has content - s.hasContent = !rnoContent.test( s.type ); - - // Save the URL in case we're toying with the If-Modified-Since - // and/or If-None-Match header later on - // Remove hash to simplify url manipulation - cacheURL = s.url.replace( rhash, "" ); - - // More options handling for requests with no content - if ( !s.hasContent ) { - - // Remember the hash so we can put it back - uncached = s.url.slice( cacheURL.length ); - - // If data is available and should be processed, append data to url - if ( s.data && ( s.processData || typeof s.data === "string" ) ) { - cacheURL += ( rquery.test( cacheURL ) ? "&" : "?" ) + s.data; - - // trac-9682: remove data so that it's not used in an eventual retry - delete s.data; - } - - // Add or update anti-cache param if needed - if ( s.cache === false ) { - cacheURL = cacheURL.replace( rantiCache, "$1" ); - uncached = ( rquery.test( cacheURL ) ? "&" : "?" ) + "_=" + ( nonce.guid++ ) + - uncached; - } - - // Put hash and anti-cache on the URL that will be requested (gh-1732) - s.url = cacheURL + uncached; - - // Change '%20' to '+' if this is encoded form body content (gh-2658) - } else if ( s.data && s.processData && - ( s.contentType || "" ).indexOf( "application/x-www-form-urlencoded" ) === 0 ) { - s.data = s.data.replace( r20, "+" ); - } - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - if ( jQuery.lastModified[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-Modified-Since", jQuery.lastModified[ cacheURL ] ); - } - if ( jQuery.etag[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-None-Match", jQuery.etag[ cacheURL ] ); - } - } - - // Set the correct header, if data is being sent - if ( s.data && s.hasContent && s.contentType !== false || options.contentType ) { - jqXHR.setRequestHeader( "Content-Type", s.contentType ); - } - - // Set the Accepts header for the server, depending on the dataType - jqXHR.setRequestHeader( - "Accept", - s.dataTypes[ 0 ] && s.accepts[ s.dataTypes[ 0 ] ] ? - s.accepts[ s.dataTypes[ 0 ] ] + - ( s.dataTypes[ 0 ] !== "*" ? ", " + allTypes + "; q=0.01" : "" ) : - s.accepts[ "*" ] - ); - - // Check for headers option - for ( i in s.headers ) { - jqXHR.setRequestHeader( i, s.headers[ i ] ); - } - - // Allow custom headers/mimetypes and early abort - if ( s.beforeSend && - ( s.beforeSend.call( callbackContext, jqXHR, s ) === false || completed ) ) { - - // Abort if not done already and return - return jqXHR.abort(); - } - - // Aborting is no longer a cancellation - strAbort = "abort"; - - // Install callbacks on deferreds - completeDeferred.add( s.complete ); - jqXHR.done( s.success ); - jqXHR.fail( s.error ); - - // Get transport - transport = inspectPrefiltersOrTransports( transports, s, options, jqXHR ); - - // If no transport, we auto-abort - if ( !transport ) { - done( -1, "No Transport" ); - } else { - jqXHR.readyState = 1; - - // Send global event - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxSend", [ jqXHR, s ] ); - } - - // If request was aborted inside ajaxSend, stop there - if ( completed ) { - return jqXHR; - } - - // Timeout - if ( s.async && s.timeout > 0 ) { - timeoutTimer = window.setTimeout( function() { - jqXHR.abort( "timeout" ); - }, s.timeout ); - } - - try { - completed = false; - transport.send( requestHeaders, done ); - } catch ( e ) { - - // Rethrow post-completion exceptions - if ( completed ) { - throw e; - } - - // Propagate others as results - done( -1, e ); - } - } - - // Callback for when everything is done - function done( status, nativeStatusText, responses, headers ) { - var isSuccess, success, error, response, modified, - statusText = nativeStatusText; - - // Ignore repeat invocations - if ( completed ) { - return; - } - - completed = true; - - // Clear timeout if it exists - if ( timeoutTimer ) { - window.clearTimeout( timeoutTimer ); - } - - // Dereference transport for early garbage collection - // (no matter how long the jqXHR object will be used) - transport = undefined; - - // Cache response headers - responseHeadersString = headers || ""; - - // Set readyState - jqXHR.readyState = status > 0 ? 4 : 0; - - // Determine if successful - isSuccess = status >= 200 && status < 300 || status === 304; - - // Get response data - if ( responses ) { - response = ajaxHandleResponses( s, jqXHR, responses ); - } - - // Use a noop converter for missing script but not if jsonp - if ( !isSuccess && - jQuery.inArray( "script", s.dataTypes ) > -1 && - jQuery.inArray( "json", s.dataTypes ) < 0 ) { - s.converters[ "text script" ] = function() {}; - } - - // Convert no matter what (that way responseXXX fields are always set) - response = ajaxConvert( s, response, jqXHR, isSuccess ); - - // If successful, handle type chaining - if ( isSuccess ) { - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - modified = jqXHR.getResponseHeader( "Last-Modified" ); - if ( modified ) { - jQuery.lastModified[ cacheURL ] = modified; - } - modified = jqXHR.getResponseHeader( "etag" ); - if ( modified ) { - jQuery.etag[ cacheURL ] = modified; - } - } - - // if no content - if ( status === 204 || s.type === "HEAD" ) { - statusText = "nocontent"; - - // if not modified - } else if ( status === 304 ) { - statusText = "notmodified"; - - // If we have data, let's convert it - } else { - statusText = response.state; - success = response.data; - error = response.error; - isSuccess = !error; - } - } else { - - // Extract error from statusText and normalize for non-aborts - error = statusText; - if ( status || !statusText ) { - statusText = "error"; - if ( status < 0 ) { - status = 0; - } - } - } - - // Set data for the fake xhr object - jqXHR.status = status; - jqXHR.statusText = ( nativeStatusText || statusText ) + ""; - - // Success/Error - if ( isSuccess ) { - deferred.resolveWith( callbackContext, [ success, statusText, jqXHR ] ); - } else { - deferred.rejectWith( callbackContext, [ jqXHR, statusText, error ] ); - } - - // Status-dependent callbacks - jqXHR.statusCode( statusCode ); - statusCode = undefined; - - if ( fireGlobals ) { - globalEventContext.trigger( isSuccess ? "ajaxSuccess" : "ajaxError", - [ jqXHR, s, isSuccess ? success : error ] ); - } - - // Complete - completeDeferred.fireWith( callbackContext, [ jqXHR, statusText ] ); - - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxComplete", [ jqXHR, s ] ); - - // Handle the global AJAX counter - if ( !( --jQuery.active ) ) { - jQuery.event.trigger( "ajaxStop" ); - } - } - } - - return jqXHR; - }, - - getJSON: function( url, data, callback ) { - return jQuery.get( url, data, callback, "json" ); - }, - - getScript: function( url, callback ) { - return jQuery.get( url, undefined, callback, "script" ); - } -} ); - -jQuery.each( [ "get", "post" ], function( _i, method ) { - jQuery[ method ] = function( url, data, callback, type ) { - - // Shift arguments if data argument was omitted - if ( isFunction( data ) ) { - type = type || callback; - callback = data; - data = undefined; - } - - // The url can be an options object (which then must have .url) - return jQuery.ajax( jQuery.extend( { - url: url, - type: method, - dataType: type, - data: data, - success: callback - }, jQuery.isPlainObject( url ) && url ) ); - }; -} ); - -jQuery.ajaxPrefilter( function( s ) { - var i; - for ( i in s.headers ) { - if ( i.toLowerCase() === "content-type" ) { - s.contentType = s.headers[ i ] || ""; - } - } -} ); - - -jQuery._evalUrl = function( url, options, doc ) { - return jQuery.ajax( { - url: url, - - // Make this explicit, since user can override this through ajaxSetup (trac-11264) - type: "GET", - dataType: "script", - cache: true, - async: false, - global: false, - - // Only evaluate the response if it is successful (gh-4126) - // dataFilter is not invoked for failure responses, so using it instead - // of the default converter is kludgy but it works. - converters: { - "text script": function() {} - }, - dataFilter: function( response ) { - jQuery.globalEval( response, options, doc ); - } - } ); -}; - - -jQuery.fn.extend( { - wrapAll: function( html ) { - var wrap; - - if ( this[ 0 ] ) { - if ( isFunction( html ) ) { - html = html.call( this[ 0 ] ); - } - - // The elements to wrap the target around - wrap = jQuery( html, this[ 0 ].ownerDocument ).eq( 0 ).clone( true ); - - if ( this[ 0 ].parentNode ) { - wrap.insertBefore( this[ 0 ] ); - } - - wrap.map( function() { - var elem = this; - - while ( elem.firstElementChild ) { - elem = elem.firstElementChild; - } - - return elem; - } ).append( this ); - } - - return this; - }, - - wrapInner: function( html ) { - if ( isFunction( html ) ) { - return this.each( function( i ) { - jQuery( this ).wrapInner( html.call( this, i ) ); - } ); - } - - return this.each( function() { - var self = jQuery( this ), - contents = self.contents(); - - if ( contents.length ) { - contents.wrapAll( html ); - - } else { - self.append( html ); - } - } ); - }, - - wrap: function( html ) { - var htmlIsFunction = isFunction( html ); - - return this.each( function( i ) { - jQuery( this ).wrapAll( htmlIsFunction ? html.call( this, i ) : html ); - } ); - }, - - unwrap: function( selector ) { - this.parent( selector ).not( "body" ).each( function() { - jQuery( this ).replaceWith( this.childNodes ); - } ); - return this; - } -} ); - - -jQuery.expr.pseudos.hidden = function( elem ) { - return !jQuery.expr.pseudos.visible( elem ); -}; -jQuery.expr.pseudos.visible = function( elem ) { - return !!( elem.offsetWidth || elem.offsetHeight || elem.getClientRects().length ); -}; - - - - -jQuery.ajaxSettings.xhr = function() { - try { - return new window.XMLHttpRequest(); - } catch ( e ) {} -}; - -var xhrSuccessStatus = { - - // File protocol always yields status code 0, assume 200 - 0: 200, - - // Support: IE <=9 only - // trac-1450: sometimes IE returns 1223 when it should be 204 - 1223: 204 - }, - xhrSupported = jQuery.ajaxSettings.xhr(); - -support.cors = !!xhrSupported && ( "withCredentials" in xhrSupported ); -support.ajax = xhrSupported = !!xhrSupported; - -jQuery.ajaxTransport( function( options ) { - var callback, errorCallback; - - // Cross domain only allowed if supported through XMLHttpRequest - if ( support.cors || xhrSupported && !options.crossDomain ) { - return { - send: function( headers, complete ) { - var i, - xhr = options.xhr(); - - xhr.open( - options.type, - options.url, - options.async, - options.username, - options.password - ); - - // Apply custom fields if provided - if ( options.xhrFields ) { - for ( i in options.xhrFields ) { - xhr[ i ] = options.xhrFields[ i ]; - } - } - - // Override mime type if needed - if ( options.mimeType && xhr.overrideMimeType ) { - xhr.overrideMimeType( options.mimeType ); - } - - // X-Requested-With header - // For cross-domain requests, seeing as conditions for a preflight are - // akin to a jigsaw puzzle, we simply never set it to be sure. - // (it can always be set on a per-request basis or even using ajaxSetup) - // For same-domain requests, won't change header if already provided. - if ( !options.crossDomain && !headers[ "X-Requested-With" ] ) { - headers[ "X-Requested-With" ] = "XMLHttpRequest"; - } - - // Set headers - for ( i in headers ) { - xhr.setRequestHeader( i, headers[ i ] ); - } - - // Callback - callback = function( type ) { - return function() { - if ( callback ) { - callback = errorCallback = xhr.onload = - xhr.onerror = xhr.onabort = xhr.ontimeout = - xhr.onreadystatechange = null; - - if ( type === "abort" ) { - xhr.abort(); - } else if ( type === "error" ) { - - // Support: IE <=9 only - // On a manual native abort, IE9 throws - // errors on any property access that is not readyState - if ( typeof xhr.status !== "number" ) { - complete( 0, "error" ); - } else { - complete( - - // File: protocol always yields status 0; see trac-8605, trac-14207 - xhr.status, - xhr.statusText - ); - } - } else { - complete( - xhrSuccessStatus[ xhr.status ] || xhr.status, - xhr.statusText, - - // Support: IE <=9 only - // IE9 has no XHR2 but throws on binary (trac-11426) - // For XHR2 non-text, let the caller handle it (gh-2498) - ( xhr.responseType || "text" ) !== "text" || - typeof xhr.responseText !== "string" ? - { binary: xhr.response } : - { text: xhr.responseText }, - xhr.getAllResponseHeaders() - ); - } - } - }; - }; - - // Listen to events - xhr.onload = callback(); - errorCallback = xhr.onerror = xhr.ontimeout = callback( "error" ); - - // Support: IE 9 only - // Use onreadystatechange to replace onabort - // to handle uncaught aborts - if ( xhr.onabort !== undefined ) { - xhr.onabort = errorCallback; - } else { - xhr.onreadystatechange = function() { - - // Check readyState before timeout as it changes - if ( xhr.readyState === 4 ) { - - // Allow onerror to be called first, - // but that will not handle a native abort - // Also, save errorCallback to a variable - // as xhr.onerror cannot be accessed - window.setTimeout( function() { - if ( callback ) { - errorCallback(); - } - } ); - } - }; - } - - // Create the abort callback - callback = callback( "abort" ); - - try { - - // Do send the request (this may raise an exception) - xhr.send( options.hasContent && options.data || null ); - } catch ( e ) { - - // trac-14683: Only rethrow if this hasn't been notified as an error yet - if ( callback ) { - throw e; - } - } - }, - - abort: function() { - if ( callback ) { - callback(); - } - } - }; - } -} ); - - - - -// Prevent auto-execution of scripts when no explicit dataType was provided (See gh-2432) -jQuery.ajaxPrefilter( function( s ) { - if ( s.crossDomain ) { - s.contents.script = false; - } -} ); - -// Install script dataType -jQuery.ajaxSetup( { - accepts: { - script: "text/javascript, application/javascript, " + - "application/ecmascript, application/x-ecmascript" - }, - contents: { - script: /\b(?:java|ecma)script\b/ - }, - converters: { - "text script": function( text ) { - jQuery.globalEval( text ); - return text; - } - } -} ); - -// Handle cache's special case and crossDomain -jQuery.ajaxPrefilter( "script", function( s ) { - if ( s.cache === undefined ) { - s.cache = false; - } - if ( s.crossDomain ) { - s.type = "GET"; - } -} ); - -// Bind script tag hack transport -jQuery.ajaxTransport( "script", function( s ) { - - // This transport only deals with cross domain or forced-by-attrs requests - if ( s.crossDomain || s.scriptAttrs ) { - var script, callback; - return { - send: function( _, complete ) { - script = jQuery( "'; - } - t += Jmol._getWrapper(this, false); - if (Info.addSelectionOptions) - t += Jmol._getGrabberOptions(this, ""); - if (Jmol._debugAlert && !Jmol._document) - alert(t); - this._code = Jmol._documentWrite(t); -}; - -proto._createCanvas2d = function(doReplace) { - var canvas = document.createElement( 'canvas' ); - var container = Jmol.$(this, "appletdiv"); - if (doReplace) { - container[0].removeChild(this._canvas); - Jmol._jsUnsetMouse(this._canvas); - } - var w = Math.round(container.width()); - var h = Math.round(container.height()); - canvas.applet = this; - this._canvas = canvas; - canvas.style.width = "100%"; - canvas.style.height = "100%"; - canvas.width = w; - canvas.height = h; // w and h used in setScreenDimension - canvas.id = this._id + "_canvas2d"; - container.append(canvas); - setTimeout(this._id+"._start()",10); -} - -proto._start = function() { - Jmol._jsSetMouse(this._canvas); - if (this._defaultModel) - Jmol._search(this, this._defaultModel, (this._readyScript ? this._readyScript : "")); - else if (this._src) - this._loadFile(this._src); - this._showInfo(true); - this._showInfo(false); -} - -proto._search = function(query, script){ - Jmol._search(this, query, script); -} - -proto._searchDatabase = function(query, database, script){ - this._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(this, database, query.split("?")[0]); - return; - } - var dm = database + query; - this._loadFile(dm, script); -} - -proto.__loadModel = function(mol) { - this._spin(false); - if (mol == "''")mol = this._mol; - if (!mol) { - alert("No model data."); - return; - } - this._parse(mol); - this._initParams(); - this._draw(); - this._showInfo(false); - if (this.doSpin) - this._spin(true); -}; - -proto._showInfo = function(tf) { - Jmol.$html(Jmol.$(this, "infoheaderspan"), this._infoHeader); - if (this._info) - Jmol.$html(Jmol.$(this, "infodiv"), this._info); - if ((!this._isInfoVisible) == (!tf)) - return; - this._isInfoVisible = tf; - Jmol.$setVisible(Jmol.$(this, "infotablediv"), tf); - Jmol.$setVisible(Jmol.$(this, "infoheaderdiv"), tf); - this._show(!tf); -} - -proto._show = function(tf) { - Jmol.$setVisible(Jmol.$(this, "appletdiv"), tf); - if (tf) - this._draw(); -} - -proto._resize = function() { - var s = "__resizeTimeout_" + this._id; - // only at end - if (Jmol[s]) - clearTimeout(Jmol[s]); - var me = this; - Jmol[s] = setTimeout(function() {me._draw();Jmol[s]=null}, 100); -} - -proto._canScript = function(script) {return true}; - -proto._script = function(cmd) { - var s = cmd.split(";"); - for (var i = 0; i < s.length; i++) { - cmd = s[i].trim(); - if (cmd == "image") { - window.open(this._canvas.toDataURL("image/png")); - } else if (cmd.indexOf("load ") == 0) { - this._loadFile(cmd.substring(5).trim()); - } else if (cmd.indexOf("spin ") == 0) { - this.spin(cmd.toLowerCase().indexOf("off") < 0); - } - } -} - -proto._loadFile = function(fileName){ - this._showInfo(false); - this._thisJmolModel = fileName; - var app = this; - Jmol._loadFileData(this, fileName, function(data){app.__loadModel(data)}); -} - -proto._processEvent = function(type, xym) { - switch(type) { - case 502: // mouse_up - case 503: // mouse_move - this._mouseDown = false; - default: - return; - case 501: // mouse_down - this._mouseX = xym[0]; - this._mouseY = xym[1]; - this._mouseDown = true; - return; - case 506: // mouse_drag - var dx = xym[0] - this._mouseX; - var dy = xym[1] - this._mouseY; - dx = (dx < 0 ? -1 : dx > 0 ? 1 : 0) - dy = (dy < 0 ? -1 : dy > 0 ? 1 : 0) - - switch (xym[2]) { - case 17: // left-shift - this._zoomBy(dy); - break; - case 24: // left-alt - this.center2D[0] += dx; - this.center2D[1] += dy; - break; - default: - this._rotate(dx, dy); - break; - } - this._mouseX = xym[0]; - this._mouseY = xym[1]; - break; - case -1: // mouse_scroll - this._zoomBy(xym[1]) - break; - } - this._draw(); -} - -proto._processGesture = function (touches) { - if (touches[0].length < 2) return; - var t1 = touches[0]; - var t2 = touches[1]; - var t10 = t1[0]; - var t11 = t1[t2.length - 1]; - var x10 = t10[0]; - var x11 = t11[0]; - var dx1 = x11 - x10; - var y10 = t10[1]; - var y11 = t11[1]; - var dy1 = y11 - y10; - var v1 = [dx1, dy1, 0]; - var d1 = tm._length(v1); - var t20 = t2[0]; - var t21 = t2[t2.length - 1]; - var x20 = t20[0]; - var x21 = t21[0]; - var dx2 = x21 - x20; - var y20 = t20[1]; - var y21 = t21[1]; - var dy2 = y21 - y20; - var v2 = [dx2, dy2, 0]; - var d2 = tm._length(v2); - if (d1 < 3 || d2 < 3) return; - tm._scale(v1, 1/d1); - tm._scale(v2, 1/d2); - var cos12 = tm._dot(v1,v2); - if (cos12 > 0.8) { - var deltaX = Math.round(x11 - t1[t1.length - 2][0]); - var deltaY = Math.round(y11 - t1[t1.length - 2][1]); - this.center2D[0] += deltaX; - this.center2D[1] += deltaY; - } else if (cos12 < -0.8) { - v1 = [x20 - x10, y20 - y10, 0] - v2 = [x21 - x11, y21 - y11, 0]; - var dx = tm._length(v2) - tm._length(v1); - this.zoom += (dx < 0 ? -1 : 1) * this.pinchScaling; - } - this._draw(); -} - -proto._zoomBy = function(dz) { - this.zoom += dz * this.zoomScaling; - if (this.zoom < 5) this.zoom = 5; - if (this.zoom > 500) this.zoom = 500; -} - -proto._getRotationScaling = function() { - return [1 / Math.max(this._canvas.width, 500) * this.mouseDragFactor * tm.deg_per_radian, - 1 / Math.max(this._canvas.height, 500) * this.mouseDragFactor * tm.deg_per_radian]; -} - -proto._rotate = function(dx, dy) { - var f = this._getRotationScaling(); - if (dy) { - tm._m3.rotX(dy * f[1]); - this.rotation.mul(tm._m3); - } - if (dx) { - tm._m3.rotY(dx * f[0]); - this.rotation.mul(tm._m3); - } -} - -proto._getCenterAndRadius = function() { - var p = this; - var size = Math.min(p._canvas.width, p._canvas.height); - var min = [999999, 999999, 999999]; - var max = [-999999, -999999, -999999]; - for (var i= p.atoms.length; --i >= 0;) - for (var j = 3; --j >= 0;) { - var v = p.atoms[i].xyz[j]; - if (v < min[j]) min[j]=v; - if (v > max[j]) max[j]=v; - } - var c = [0, 0, 0]; - for (var j = 3; --j >= 0;) - c[j] = (max[j] + min[j])/2; - var r = 0; - for (var i= p.atoms.length; --i >= 0;) { - var a = p.atoms[i]; - var d = tm._distance(a.xyz, c) + (a.elemNo == 1 ? 1 : 1.5);//a.radius; - if (d > r) - r = d; - } - this.center = c; - this.modelRadius = (r == 0 ? 10 : r); -} - -proto._setScreenCoords = function() { - var c = this.center; - var mat = this.rotation; - var sc = this.center2D; - var f = Math.min(this._canvas.width, this._canvas.height) / 2 / this.modelRadius * this.zoom / 100; - for (var i=this.atoms.length; --i >= 0;) { - var a = this.atoms[i]; - this._transform(a.xyz, a.sxyz, c, mat, f, sc); - a.srad = f * a.radius; - } - for (var i=this.bonds.length; --i >= 0;) { - var b = this.bonds[i]; - this._transform(b.xyz, b.sxyz, c, mat, f, sc); - this._transform(b.pts[0], b.spts[0], c, mat, f, sc); - this._transform(b.pts[1], b.spts[1], c, mat, f, sc); - } -} - -proto._transform = function(pt, spt, c, mat, f, sc) { - var a = tm._temp1; - var b = tm._temp2; - for (var i = 3; --i >= 0;) - a[i] = (pt[i] - c[i]) * f; - mat.transform(a, b); - b[1] = -b[1]; - b[2] = -b[2]; - for (var i = 3; --i >= 0;) - spt[i] = b[i] + sc[i]; -} - - -// adaptable --- - -proto._parse = function(data) { - // just MOL data for now - this._parseSDF(data); -} - -proto._parseSDF = function(sdf) { - this._mol = sdf; - if (!tm._elemNo["H"]) - for (var i = tm._elem.length; --i >= 0;) - tm._elemNo[tm._elem[i]] = i; - var lines = sdf.split("\n"); - var pt = 3; - var line = lines[pt++]; - this.nAtoms = parseFloat(line.substring(0, 3)); - this.nBonds = parseFloat(line.substring(3, 6)); - this.atoms = Array(this.nAtoms); - this.bonds = Array(this.nBonds); - this.elements = Array(this.nAtoms + this.nBonds) - var ept = 0; - var x, y, z; - for (var i = 0; i < this.nAtoms; i++) { - line = lines[pt++]; - x = parseFloat(line.substring(0, 10)); - y = parseFloat(line.substring(10, 20)); - z = parseFloat(line.substring(20, 30)); - var e = line.substring(31, 34).replace(/\s+/g, ''); - var elemNo = tm._elemNo[e] || 0; - var radius = (elemNo == 1 ? 0.23 : 0.35); - var color = tm._CPK[elemNo] || tm._CPK[0]; - this.elements[ept++] = this.atoms[i] = {type:0, elemNo: elemNo, xyz:[x, y, z], sxyz:[0, 0, 0], radius: radius, color: color, color50: color}; - } - for (var i = 0; i < this.nBonds; i++) { - line = lines[pt++] - var a1 = this.atoms[parseFloat(line.substring(0, 3)) - 1]; - var a2 = this.atoms[parseFloat(line.substring(3, 6)) - 1]; - var order = Math.abs(parseFloat(line.substring(6, 9))); - switch (order) { - case 4: // JmolAdapter.ORDER_AROMATIC; - case 5: // JmolAdapter.ORDER_PARTIAL12; - case 6: // JmolAdapter.ORDER_AROMATIC_SINGLE; - case 8: // JmolAdapter.ORDER_PARTIAL01; - order = 1; - break; - case 7: // JmolAdapter.ORDER_AROMATIC_DOUBLE; - order = 2; - break; - } - var xyz = tm._getPointAlong(a1.xyz, a2.xyz, 0.5); - var d = tm._distance(a1.xyz, xyz); - var p1 = (a1.radius < d ? tm._getPointAlong(a1.xyz, xyz, a1.radius/d) : [0, 0, 99999]); - var p2 = (a2.radius < d ? tm._getPointAlong(a2.xyz, xyz, a2.radius/d) : [0, 0, 99999]); - this.elements[ept++] = this.bonds[i] = {type:1, atoms: [a1, a2], xyz:xyz, pts:[p1,p2], sxyz:[0, 0, 0], spts:[[0,0,0],[0,0,0]], order: order, color: 0}; - } - //alert(this.atoms.length + " atoms " + this.bonds.length + " bonds") -} - -proto._getColor = function(c, f) { - if (c == "#FFFFFF") c = "#D0D0D0"; - var n = parseInt("0x" + c.substring(1), 16); - var r=(n >> 16) & 0xFF; - var g=(n >> 8) & 0xFF; - var b=(n) & 0xFF; - if (r != 255) - r += Math.floor((255 - r) * f); - if (g != 255) - g += Math.floor((255 - g) * f); - if (b != 255) - b += Math.floor((255 - b) * f); - var s = "000000" + ((r << 16) | (g << 8) | b).toString(16); - return "#"+s.substring(s.length - 6, s.length); -} - -proto._draw = function() { - if (!this.atoms)return; - this._setParams(); - this._setScreenCoords(); - var es = this.elements; - es.sort(tm._zorder); - var ctx=this._canvas.getContext("2d"); - ctx.fillStyle=this._color; - ctx.fillRect(0,0,this._canvas.width, this._canvas.height); - for (var i = es.length; --i >= 0;) { - var e = es[i]; - if (e.type == 0) - this._drawAtom(ctx, e); - else - this._drawBond(ctx, e); - } -} - -///////////////// drawing /////////////////// - - - -proto._drawAtom = function(ctx, a) { - ctx.beginPath(); - // context.fillStyle = "rgba(0, 0, 0, 1)"; - - if (this.shadeAtoms) { - var offset = a.srad / 4; - var grad = ctx.createRadialGradient(a.sxyz[0]-offset,a.sxyz[1]-offset, offset, a.sxyz[0],a.sxyz[1], a.srad); - grad.addColorStop(0.0, a.color50); - grad.addColorStop(1.0, (a.color == "#FFFFFF" ? "#D0D0D0" : a.color)); - ctx.fillStyle = grad; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - } else { - ctx.fillStyle = a.color; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - ctx.strokeStyle = "#000000"; - ctx.lineWidth = 1; - ctx.stroke(); - } -} - -proto._drawBond = function(ctx, b) { - if (b.pts[0][2] != 99999) - this._drawBondLines(ctx, b, b.spts[0], b.atoms[0].color); - if (b.pts[1][2] != 99999) - this._drawBondLines(ctx, b, b.spts[1], b.atoms[1].color); -} - -proto._drawBondLines = function(ctx, b, pt, ac) { - var t = tm._temp; - t.width = this.bondWidth; - t.color = (b.color ? b.color : ac); - if (b.order == 1) { - t.pt1 = pt; - t.pt2 = b.sxyz; - this._drawLine(ctx, t); - return; - } - t.pt1 = tm._temp1; - t.pt2 = tm._temp2; - t.pta = pt; - t.ptb = b.sxyz; - t.dx = t.ptb[0] - t.pta[0]; - t.dy = t.ptb[1] - t.pta[1]; - t.mag2d = Math.round(Math.sqrt(t.dx * t.dx + t.dy * t.dy)); - t.bondOrder = b.order; - this._resetAxisCoordinates(t); - while (t.bondOrder > 0) { - this._drawLine(ctx, t); - t.bondOrder--; - this._stepAxisCoordinates(t); - } -} - -proto._drawLine = function(ctx, t) { - ctx.beginPath(); - ctx.strokeStyle = t.color; - ctx.moveTo(t.pt1[0], t.pt1[1]); - ctx.lineTo(t.pt2[0], t.pt2[1]); - ctx.lineWidth = t.width; - ctx.stroke(); -} - -proto._resetAxisCoordinates = function(t) { - var space = t.mag2d >> 3; - if (this.multipleBondSpacing != 1) space *= this.multipleBondSpacing; - var step = t.width + space; - t.dxStep = Math.round(step * t.dy / t.mag2d); - t.dyStep = Math.round(step * -t.dx / t.mag2d); - t.pt1[0] = t.pta[0]; - t.pt1[1] = t.pta[1]; - t.pt2[0] = t.ptb[0]; - t.pt2[1] = t.ptb[1]; - var f = (t.bondOrder - 1); - t.pt1[0] -= Math.round(t.dxStep * f / 2); - t.pt1[1] -= Math.round(t.dyStep * f / 2); - t.pt2[0] -= Math.round(t.dxStep * f / 2); - t.pt2[1] -= Math.round(t.dyStep * f / 2); -} - -proto._stepAxisCoordinates = function(t) { - t.pt1[0] += t.dxStep; - t.pt1[1] += t.dyStep; - t.pt2[0] += t.dxStep; - t.pt2[1] += t.dyStep; -} - -})(tm.prototype) - -tm._distance = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) { - var dx = a[i] - b[i]; - d += dx * dx; - } - return Math.sqrt(d); -} - -tm._dot = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * b[i]; - return d; -} - -tm._setPt = function(a,b){ - for (var i = 3; --i >= 0;) - b[i] = a[i]; - return b; -} - -tm._scale = function(a, f){ - for (var i = 3; --i >= 0;) - a[i] *= f; -} - -tm._length = function(a){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * a[i]; - return Math.sqrt(d); -} - -tm._getPointAlong = function(a, b, f) { - return [(b[0] - a[0]) * f + a[0], - (b[1] - a[1]) * f + a[1], - (b[2] - a[2]) * f + a[2]]; -} - -tm._zorder = function(a, b) { - var x = a.sxyz[2]; - var y = b.sxyz[2]; - return (x < y ? -1 : x > y ? 1 : 0); -} - -tm.M3 = function() { - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = 0.0; - this.m21 = 0.0; - this.m22 = 1.0; -} - -tm.M3.prototype.set = function (m00, m01, m02, m10, m11, m12, m20, m21, m22) { - this.m00 = m00; - this.m01 = m01; - this.m02 = m02; - this.m10 = m10; - this.m11 = m11; - this.m12 = m12; - this.m20 = m20; - this.m21 = m21; - this.m22 = m22; -} - -tm.M3.prototype.transform = function(a, b) { - b[0] = this.m00 * a[0] + this.m01 * a[1] + this.m02 * a[2]; - b[1] = this.m10 * a[0] + this.m11 * a[1] + this.m12 * a[2]; - b[2] = this.m20 * a[0] + this.m21 * a[1] + this.m22 * a[2]; -} - -tm.M3.prototype.rotX = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = c; - this.m12 = -s; - this.m20 = 0.0; - this.m21 = s; - this.m22 = c; -} - -tm.M3.prototype.rotY = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = c; - this.m01 = 0.0; - this.m02 = s; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = -s; - this.m21 = 0.0; - this.m22 = c; -} - -tm.M3.prototype.mul = function(m) { - var m2 = this; - this.set(m.m00 * m2.m00 + m.m01 * m2.m10 + m.m02 * m2.m20, m.m00 * m2.m01 + m.m01 * m2.m11 + m.m02 * m2.m21, m.m00 * m2.m02 + m.m01 * m2.m12 + m.m02 * m2.m22, m.m10 * m2.m00 + m.m11 * m2.m10 + m.m12 * m2.m20, m.m10 * m2.m01 + m.m11 * m2.m11 + m.m12 * m2.m21, m.m10 * m2.m02 + m.m11 * m2.m12 + m.m12 * m2.m22, m.m20 * m2.m00 + m.m21 * m2.m10 + m.m22 * m2.m20, m.m20 * m2.m01 + m.m21 * m2.m11 + m.m22 * m2.m21, m.m20 * m2.m02 + m.m21 * m2.m12 + m.m22 * m2.m22); -} - -tm._pi2 = 2*Math.PI; -tm.deg_per_radian = 180 / Math.PI; -tm._z3 = [0,0,0]; -tm._temp1 = [0,0,0]; -tm._temp2 = [0,0,0]; -tm._temp = {}; -tm._m3 = new tm.M3(); - -})(Jmol._TMApplet); diff --git a/legacy/js/JSmol.full.lite.nojq.js b/legacy/js/JSmol.full.lite.nojq.js deleted file mode 100644 index 8e97796..0000000 --- a/legacy/js/JSmol.full.lite.nojq.js +++ /dev/null @@ -1,3542 +0,0 @@ -// JSmoljQueryExt.js -// 9/2/2013 7:43:12 AM BH Opera/Safari fix for binary file reading -// 3/11/2014 6:31:01 AM BH fix for MSIE not working locally - -;(function($) { - - function createXHR(isMSIE) { - try { - return (isMSIE ? new window.ActiveXObject( "Microsoft.XMLHTTP" ) : new window.XMLHttpRequest()); - } catch( e ) {} - } - - $.ajaxSettings.xhr = (window.ActiveXObject === undefined ? createXHR : - function() { - return (this.url == document.location || this.url.indexOf("http") == 0 || !this.isLocal) && // BH MSIE fix - /^(get|post|head|put|delete|options)$/i.test( this.type ) && - createXHR() || createXHR(1); - }); - - -// Bind script tag hack transport - $.ajaxTransport( "+script", function(s) { - - // This transport only deals with cross domain requests - // BH: No! This is not compatible with Chrome - if ( true || s.crossDomain ) { - - var script, - head = document.head || jQuery("head")[0] || document.documentElement; - - return { - - send: function( _, callback ) { - script = document.createElement("script"); - //script.async = true; - - if ( s.scriptCharset ) { - script.charset = s.scriptCharset; - } - - script.src = s.url; - - // Attach handlers for all browsers - script.onload = script.onreadystatechange = function( _, isAbort ) { - - if ( isAbort || !script.readyState || /loaded|complete/.test( script.readyState ) ) { - - // Handle memory leak in IE - script.onload = script.onreadystatechange = null; - // Remove the script - if ( script.parentNode ) { - script.parentNode.removeChild( script ); - } - - // Dereference the script - script = null; - - // Callback if not abort - if ( !isAbort ) { - callback( 200, "success" ); - } - } - }; - - // Circumvent IE6 bugs with base elements (#2709 and #4378) by prepending - // Use native DOM manipulation to avoid our domManip AJAX trickery - head.insertBefore( script, head.firstChild ); - }, - - abort: function() { - if ( script ) { - script.onload( undefined, true ); - } - } - }; - } -}); - - // incorporates jquery.iecors MSIE asynchronous cross-domain request for MSIE < 10 - - $.extend( $.support, { iecors: !!window.XDomainRequest }); - - if ($.support.iecors) { - // source: https://github.com/dkastner/jquery.iecors - // author: Derek Kastner dkastner@gmail.com http://dkastner.github.com - $.ajaxTransport(function(s) { - - return { - send: function( headers, complete ) { - // Note that xdr is not synchronous. - // This is only being used in JSmol for transport of java code packages. - var xdr = new window.XDomainRequest(); - xdr.onload = function() { - var headers = { 'Content-Type': xdr.contentType }; - complete(200, 'OK', { text: xdr.responseText }, headers); - }; - if ( s.xhrFields ) { - xdr.onerror = s.xhrFields.error; - xdr.ontimeout = s.xhrFields.timeout; - } - xdr.open( s.type, s.url ); - xdr.send( ( s.hasContent && s.data ) || null ); - }, - abort: function() { - xdr.abort(); - } - }; - }); - - } else { - - // adds support for synchronous binary file reading - - $.ajaxSetup({ - accepts: { binary: "text/plain; charset=x-user-defined" }, - responseFields: { binary: "response" } - }) - - - $.ajaxTransport('binary', function(s) { - - var callback; - return { - // synchronous or asynchronous binary transfer only - send: function( headers, complete ) { - var xhr = s.xhr(); - console.log("xhr.open binary async=" + s.async + " url=" + s.url); - xhr.open( s.type, s.url, s.async ); - var isOK = false; - try { - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - isOK = true; - } - } catch(e) { - // - } - try { - if (!isOK && xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch(e) { - // - } - if ( !s.crossDomain && !headers["X-Requested-With"] ) { - headers["X-Requested-With"] = "XMLHttpRequest"; - } - try { - for (var i in headers ) - xhr.setRequestHeader( i, headers[ i ] ); - } catch(_) {} - - xhr.send( ( s.hasContent && s.data ) || null ); - - // Listener - callback = function( _, isAbort ) { - - var - status = xhr.status, - statusText = "", - responseHeaders = xhr.getAllResponseHeaders(), - responses = {}, - xml; - - try { - - // Firefox throws exceptions when accessing properties - // of an xhr when a network error occured - // http://helpful.knobs-dials.com/index.php/Component_returned_failure_code:_0x80040111_(NS_ERROR_NOT_AVAILABLE) - // Was never called and is aborted or complete - if ( callback && ( xhr.readyState === 4 ) ) { - - // Only called once - callback = undefined; - - // When requesting binary data, IE6-9 will throw an exception - // on any attempt to access responseText (#11426) - try { - responses.text = (typeof xhr.responseText === "string" ? xhr.responseText : null); - } catch( _ ) { - } - try { - responses.binary = xhr.response; - } catch( _ ) { - } - - // Firefox throws an exception when accessing - // statusText for faulty cross-domain requests - try { - statusText = xhr.statusText; - } catch( _ ) { - // We normalize with Webkit giving an empty statusText - statusText = ""; - } - // Filter status for non standard behaviors - - // If the request is local and we have data: assume a success - // (success with no data won't get notified, that's the best we - // can do given current implementations) - if ( !status && s.isLocal && !s.crossDomain ) { - status = (responses.text ? 200 : 404); - // IE - #1450: sometimes returns 1223 when it should be 204 - } else if ( status === 1223 ) { - status = 204; - } - complete( status, statusText, responses, responseHeaders ); - } - } catch( e ) { - alert(e) - complete( -1, e ); - } - }; - - if ( !s.async ) { - // if we're in sync mode we fire the callback - callback(); - } else if ( xhr.readyState === 4 ) { - // (IE6 & IE7) if it's in cache and has been - // retrieved directly we need to fire the callback - setTimeout( callback ); - } else { - // Add to the list of active xhr callbacks - xhr.onreadystatechange = callback; - } - - }, - abort: function() {} - }; - }); - } -})( jQuery ); - -/* - * jQuery outside events - v1.1 - 3/16/2010 - * http://benalman.com/projects/jquery-outside-events-plugin/ - * - * Copyright (c) 2010 "Cowboy" Ben Alman - * Dual licensed under the MIT and GPL licenses. - * http://benalman.com/about/license/ - * - * Modified by Bob Hanson for JSmol-specific events and to add parameter reference to actual jQuery event. - * Used for closing the pop-up menu. - * - */ - -;(function($,doc,eventList,id){ - // was 'click dblclick mousemove mousedown mouseup mouseover mouseout change select submit keydown keypress keyup' - $.map( - eventList.split(' '), - function( event_name ) { jq_addOutsideEvent( event_name ); } - ); - jq_addOutsideEvent( 'focusin', 'focus' + id ); - jq_addOutsideEvent( 'focusout', 'blur' + id ); - function jq_addOutsideEvent( event_name, outside_event_name ) { - outside_event_name = outside_event_name || event_name + id; - var elems = $(), - event_namespaced = event_name + '.' + outside_event_name + '-special-event'; - $.event.special[ outside_event_name ] = { - setup: function(){ - elems = elems.add( this ); - if ( elems.length === 1 ) { - $(doc).bind( event_namespaced, handle_event ); - } - }, - teardown: function(){ - self.Jmol && Jmol._setMouseOwner(null); - elems = elems.not( this ); - if ( elems.length === 0 ) { - $(doc).unbind( event_namespaced ); - } - }, - add: function( handleObj ) { - var old_handler = handleObj.handler; - handleObj.handler = function( event, elem ) { - event.target = elem; - old_handler.apply( this, arguments ); - }; - } - }; - function handle_event( event ) { - $(elems).each(function(){ - self.Jmol && (outside_event_name.indexOf("mouseup") >= 0 || outside_event_name.indexOf("touchend") >= 0) && Jmol._setMouseOwner(null); - var elem = $(this); - if ( this !== event.target && !elem.has(event.target).length ) { - //BH: adds event to pass that along to our handler as well. - elem.triggerHandler( outside_event_name, [ event.target, event ] ); - } - }); - }; - }; -})(jQuery,document,"click mousemove mouseup touchmove touchend", "outjsmol"); -// JSmolCore.js -- Jmol core capability - -// allows Jmol applets to be created on a page with more flexibility and extendability -// provides an object-oriented interface for JSpecView and syncing of Jmol/JSpecView - -// see JSmolApi.js for public user-interface. All these are private functions - -// BH 2024.02.20 fixes dragging should not stop when mouse leaves applet -// BH 2024.02.07 adding binary types BCIF -// BH 2023.01.19 Jmol._allowKeyboardFocus = true; can be set to false if page jumping is a problem. -// BH 8/25/2022 fixes getFileData response "" from empty file returning "OK" instead of "" -// BH 8/15/2022 adds .lut for binary -// BH 6/23/2022 implements Jmol._lastAppletID via setMouseOwner -// BH 5/12/2022 adds setting file type option for drag drop -// BH 4/30/2019 fixes write xyz "https://...." -// BH 7/6/2017 2:22:07 AM adds BZ2 as binary -// BH 4/13/2017 11:23:05 PM adds "binary pmesh" .pmb extension -// BH 1/14/2017 6:28:07 AM adds &debugCore -// BH 10/20/2016 10:00:43 AM JmolTracker.php -// BH 9/19/2016 8:22:48 AM drag-drop broken for https (imageDrop.htm) -// BH 9/18/2016 btoa() does not work with UTF-8 data (set language es;write menu t.mnu) -// BH 8/26/2016 11:29:48 AM RCSB ligand -// BH 8/26/2016 11:29:48 AM generic fixProtocol for .gov/ to https -// BH 8/26/2016 6:56:31 AM chemapps.stolaf.edu exclusively https -// BH 8/25/2016 9:47:26 PM bug fix: NCI/CADD now requires "get3d=true" not "get3d=True" -// BH 7/31/2016 6:42:06 AM changes mouse wheel from -1 to 507 -// BH 6/27/2016 1:16:57 AM adds Jmol.playAudio(fname) -// BH 4/26/2016 4:16:07 PM adds Jmol.loadFileFromDialog(applet) -// BH 4/21/2016 9:25:39 AM adds [URL] button to file load option -// BH 4/20/2016 2:44:50 PM fixes async load problem with Safari -// BH 4/18/2016 10:25:08 PM adds preliminary =xxxx.mmtf reader -// BH 4/13/2016 9:12:31 PM url.indexOf("http://www.rcsb.org/pdb/files/") == 0 && url.indexOf("/ligand/") < 0 ? -// BH 4/11/2016 5:34:16 PM adds direct conversion to http://files.rcsb.org/view from http://www.rcsb.org/pdb/files/1xpb.pdb -// BH 4/3/2016 9:10:31 PM adding materialsproject.org for AJAX. -// BH 3/23/2016 1:21:39 PM adding http://files.rcsb.org/view/%FILE.pdb as default RCSB site for "=" - -// BH 2/29/2016 3:59:55 PM broken cursor_wait image path when Info.j2sPath is not "j2s" -// BH 2/19/2016 10:32:18 AM typo fixed for makeLiveImage -// BH 2/14/2016 12:31:02 PM fixed local reader not disappearing after script call -// BH 2/14/2016 12:30:41 PM Info.appletLoadingImage: "j2s/img/JSmol_spinner.gif", - // can be set to "none" or some other image; see Jmol._hideLoadingSpinner(applet) - // implemented only for JSmolApplet, not others -// BH 2/14/2016 12:27:09 PM Jmol.setCursor -// BH 2/14/2016 6:48:33 AM _setCursor() and cursor_wait http://ajaxload.info/ -// BH 1/15/2016 4:23:14 PM adding Info.makeLiveImage -// BH 12/30/2015 8:18:42 PM adding AMS call to database list; allowing for ?ALLOWSORIGIN? to override settings here -// BH 12/17/2015 4:43:05 PM adding Jmol._requestRepaint to allow for MSIE9 not having requestAnimationFrame -// BH 12/16/2015 3:01:06 PM adding $.ajaxSetup({ mimeType: "text/plain" }); -// BH 12/14/2015 6:42:03 PM adding check for MS Edge browser, which does not support dataURI -// BH 12/2/2015 1:18:15 PM adding .dcd as binary file type -// BH 12/1/2015 10:05:55 AM loading identical HTML5 page after Java page causes bad NPObject error -// BH 10/26/2015 12:47:16 PM adding two rcsb sites for direct access -// BH 10/23/2015 9:20:39 PM minor coding adjustment -// BH 10/13/2015 9:32:08 PM adding Jmol.__$ as jquery object used -// BH 15/09/2015 18:06:39 fixing mouse check for swingjs-ui since SVG element className is not a string -// BH 8/12/2015 11:43:52 PM adding isHttps2Http forcing call to server proxy -// BH 8/9/2015 6:33:33 PM correcting bug in load ASYNC for x-domain access -// BH 7/7/2015 1:42:31 PM Jmol._persistentMenu -// BH 6/29/2015 10:14:47 AM adds Jmol.$getSize(obj) -// BH 5/30/2015 9:33:12 AM adds class swingjs-ui to ignore -// BH 5/9/2015 3:38:52 PM adds data-ignoreMouse attribute for JTextField -// BH 3/30/2015 9:46:53 PM adds JSAppletPanel for ready callback -// BH 12/6/2014 3:32:54 PM Jmol.setAppletCss() broken -// BH 9/13/2014 2:15:51 PM embedded JSME loads from SEARCH when Jmol should -// BH 8/14/2014 2:52:38 PM drag-drop cache should not be cleared if SPT file is dropped -// BH 8/5/2014 6:39:54 AM unnecessary messages about binary for PDB finally removed -// BH 8/4/2014 5:30:00 AM automatically switch to no document after page loading -// BH 8/2/2014 5:22:40 PM drag-drop broken in JSmol/HTML5 -// BH 7/23/2014 5:34:08 PM setting a parameter such as readyFunction to null stops file loading -// BH 7/3/2014 12:30:28 AM lost drag-drop of models -// BH 7/2/2014 4:47:55 AM adding pdbe.org to direct database calls -// BH 5/30/2014 7:20:07 AM better dragging for console and menu -// BH 4/27/2014 6:31:52 PM allows _USE=SIGNED HTML5 as well as _USE=JAVA HTML5 -// BH 3/8/2014 5:50:51 PM adds support for dataURI download in FF and Chrome -// BH 3/8/2014 8:43:10 AM moves PubChem access to https -// BH 3/4/2014 8:40:15 PM adds Jmol.Cache for JSV/Jmol sharing files -// BH 2/10/2014 10:07:14 AM added Info.z and Info.zIndexBase -// BH 2/9/2014 9:56:06 PM updated JSmolCore.js with option to extend Viewer with code PRIOR to loading Viewer classes -// BH 2/6/2014 8:46:25 AM disabled Jmol._tracker for localhost and 127.x.x.x -// BH 1/29/2014 8:02:23 AM Jmol.View and Info.viewSet -// BH 1/21/2014 12:06:59 PM adding Jmol.Info.cacheFiles (applet, true/false) and applet._cacheFiles and Jmol._fileCache -// BH 1/13/2014 2:12:38 PM adding "http://www.nmrdb.org/tools/jmol/predict.php":"%URL", to _DirectDatabaseCalls -// BH 12/21/2013 6:38:35 PM applet sync broken -// BH 12/6/2013 6:18:32 PM cover.htm and coverImage fix -// BH 12/4/2013 7:44:26 PM fix for JME independent search box -// BH 12/3/2013 6:30:08 AM fix for ready function returning Boolean instead of boolean in HTML5 version -// BH 11/30/2013 10:31:37 AM added type:"GET" for jQuery.ajax() requests instead of using defaults -// BH 11/30/2013 10:31:37 AM added cache:true for jQuery.ajax() requests; can override with cache:"NO", not cache:false -// BH 11/28/2013 11:09:27 AM added Jmol._alertNoBinary:true -// BH 11/26/2013 8:19:55 PM fix !xxxx search commmand entry and stop MSIE from duplicating command -// BH 11/25/2013 7:38:31 AM adds Jmol._tracker: option for GoogleAnalytics tracking -// BH 11/25/2013 7:39:03 AM adds URL options _J2S= _JAR= _USE= -// BH 11/23/2013 10:51:37 PM adds JNLP support for local applet -// BH 11/2/2013 12:05:11 PM JSmolJSME fixes; https access fixed -// BH 10/31/2013 7:50:06 PM Jmol.Dialog as SwingController; Jmol._mouseOwner added -// BH 10/19/2013 7:05:04 AM adding Jmol._ajaxCall for Error Contacting Server; database POST method enabled -// BH 10/17/2013 1:40:51 PM adding javajs/swing and Jmol.Dialog -// BH 9/30/2013 6:42:24 PM: pdb.gz switch pdb should only be for www.rcsb.org -// BH 9/17/2013 10:17:51 AM: asynchronous file reading and saving -// BH 8/16/2013 12:02:20 PM: JSmoljQueryExt.js pulled out -// BH 8/16/2013 12:02:20 PM: Jmol._touching used properly - -// BH 3/22/2013 5:53:02 PM: Adds noscript option, JSmol.min.core.js -// BH 1/17/2013 5:20:44 PM: Fixed problem with console not getting initial position if no first click -// 1/13/2013 BH: Fixed MSIE not-reading-local-files problem. -// 11/28/2012 BH: Fixed MacOS Safari binary ArrayBuffer problem -// 11/21/2012 BH: restructuring of files as JS... instead of J... -// 11/20/2012 BH: MSIE9 cannot do a synchronous file load cross-domain. See Jmol._getFileData -// 11/4/2012 BH: RCSB REST format change "" to "" -// 9/13/2012 BH: JmolCore.js changes for JSmol doAjax() method -- _3ata() -// 6/12/2012 BH: JmolApi.js: adds Jmol.setInfo(applet, info, isShown) -- third parameter optional -// 6/12/2012 BH: JmolApi.js: adds Jmol.getInfo(applet) -// 6/12/2012 BH: JmolApplet.js: Fixes for MSIE 8 -// 6/5/2012 BH: fixes problem with Jmol "javascript" command not working and getPropertyAsArray not working -// 6/4/2012 BH: corrects problem with MSIE requiring mouse-hover to activate applet -// 5/31/2012 BH: added JSpecView interface and api -- see JmolJSV.js -// also changed "jmolJarPath" to just "jarPath" -// jmolJarFile->jarFile, jmolIsSigned->isSigned, jmolReadyFunction->readyFunction -// also corrects a double-loading issue -// 5/14/2012 BH: added AJAX queue for ChemDoodle option with multiple canvases -// 8/12/2012 BH: adds support for MSIE xdr cross-domain request (jQuery.iecors.js) - - // BH 4/25 -- added text option. setAppletCss(null, "style=\"xxxx\"") - // note that since you must add the style keyword, this can be used to add any attribute to these tags, not just css. - -// required/optional libraries (preferably in the following order): - -// jquery/jquery.js -- at least jQuery.1.9 -// js/JSmoljQueryext.js -- required for binary file transfer; otherwise standard jQuery should be OK -// js/JSmolCore.js -- required -// js/j2sjmol.js -- required -// js/JSmol.js -- required -// js/JSmolApplet.js -- required; internal functions for _Applet and _Image; must be after JSmolCore -// js/JSmolControls.js -- optional; internal functions for buttons, links, menus, etc.; must be after JSmolCore -// js/JSmolConsole.js -- optional; for the pop-up console -// js/JSmolApi.js -- required; all user functions; must be after JSmolCore -// js/JSmolTHREE.js -- optional; WebGL library required for JSmolGLmol.js -// js/JSmolGLmol.js -- optional; WebGL version of JSmol. -// js/JSmolJME.js -- optional; JSME (2D editor) -// jsme/jsme/jsme.nocache.js -- required for JSME -// js/JSmolMenu.js -- optional; required for menuing in JSV -// js/JSmolJSV.js -- optional; for creating and interacting with a JSpecView applet - -// most of these will be loaded automatically, and for most installations, all you need is JSmol.min.js - - -// Allows Jmol-like objects to be displayed on Java-challenged (iPad/iPhone) -// or applet-challenged (Android/iPhone) platforms, with automatic switching to - -// For your installation, you should consider putting JmolData.jar and jsmol.php -// on your own server. Nothing more than these two files is needed on the server, and this -// allows more options for MSIE and Chrome when working with cross-domain files (such as RCSB or pubChem) - -// The NCI and RCSB databases are accessed via direct AJAX if available (xhr2/xdr). - - -if(typeof(jQuery)=="undefined") alert ("Note -- JSmoljQuery is required for JSmol, but it's not defined.") - -// An example of how to extend Jmol with code PRIOR to JSmolCore.js or JSmol.min.js follows: -// -// -// Jmol = { -// z:3000, -// extend: function(what, obj) {if (what == "viewer") { obj._testing = true } } -// } - -self.Jmol || (Jmol = {}); - -if (!Jmol._version) -Jmol = (function(document) { - var z=Jmol.z || 9000; - var getZOrders = function(z) { - return { - rear:z++, - header:z++, - main:z++, - image:z++, - front:z++, - fileOpener:z++, - coverImage:z++, - dialog:z++, // could be several of these, JSV only - menu:z+90000, // way front - console:z+91000, // even more front - consoleImage:z+91001, // bit more front; increments - monitorZIndex:z+99999 // way way front - } - }; - var j = { - _version: "$Date: 2022-06-24 05:54:49 -0500 (Fri, 24 Jun 2022) $", // svn.keywords:lastUpdated - _alertNoBinary: true, - // this url is used to Google Analytics tracking of Jmol use. You may remove it or modify it if you wish. - _allowedJmolSize: [25, 2048, 300], // min, max, default (pixels) - /* By setting the Jmol.allowedJmolSize[] variable in the webpage - before calling Jmol.getApplet(), limits for applet size can be overriden. - 2048 standard for GeoWall (http://geowall.geo.lsa.umich.edu/home.html) - */ - _allowKeyboardFocus: true, // set false on page if mouse moves and clicks cause too much scrolling of window - _appletCssClass: "", - _appletCssText: "", - _fileCache: null, // enabled by Jmol.setFileCaching(applet, true/false) - _jarFile: null, // can be set in URL using _JAR= - _j2sPath: null, // can be set in URL using _J2S= - _use: null, // can be set in URL using _USE= - _j2sLoadMonitorOpacity: 90, // initial opacity for j2s load monitor message - _applets: {}, - _asynchronous: true, - _ajaxQueue: [], - _persistentMenu: false, - _getZOrders: getZOrders, - _z:getZOrders(z), - _debugCode: true, // set false in process of minimization - _debugCore: false, // set true using URL &debugCore - db: { - _databasePrefixes: "$=:", - _fileLoadScript: ";if (_loadScript = '' && defaultLoadScript == '' && _filetype == 'Pdb') { select protein or nucleic;cartoons Only;color structure; select * };", - _nciLoadScript: ";n = ({molecule=1}.length < {molecule=2}.length ? 2 : 1); select molecule=n;display selected;center selected;", - _pubChemLoadScript: "", - _DirectDatabaseCalls:{ - // these sites are known to implement access-control-allow-origin * - // null here means no conversion necessary - "cactus.nci.nih.gov": null, - ".x3dna.org": null, - "rruff.geo.arizona.edu": null, - ".rcsb.org": null, - "chemapps.stolaf.edu/jmol/jsmol/": null, - "ftp.wwpdb.org": null, - "pdbe.org": null, - "materialsproject.org": null, - ".ebi.ac.uk": null, - "pubchem.ncbi.nlm.nih.gov":null, - "www.nmrdb.org/tools/jmol/predict.php":null, - "$": "https://cactus.nci.nih.gov/chemical/structure/%FILENCI/file?format=sdf&get3d=True", - "$$": "https://cactus.nci.nih.gov/chemical/structure/%FILENCI/file?format=sdf", - "=": "https://files.rcsb.org/download/%FILE.pdb", - "*": "https://www.ebi.ac.uk/pdbe/entry-files/download/%FILE.cif", - "==": "https://files.rcsb.org/ligands/download/%FILE.cif", - ":": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/%FILE/SDF?record_type=3d" - }, - _restQueryUrl: "http://www.rcsb.org/pdb/rest/search", - _restQueryXml: "org.pdb.query.simple.AdvancedKeywordQueryText SearchQUERY", - _restReportUrl: "http://www.pdb.org/pdb/rest/customReport?pdbids=IDLIST&customReportColumns=structureId,structureTitle" - }, - _debugAlert: false, - _document: document, - _isXHTML: false, - _lastAppletID: null, - _mousePageX: null, - _mouseOwner: null, - _serverUrl: "https://your.server.here/jsmol.php", - _syncId: ("" + Math.random()).substring(3), - _touching: false, - _XhtmlElement: null, - _XhtmlAppendChild: false - } - - var ref = document.location.href.toLowerCase(); - j._debugCore = (ref.indexOf("j2sdebugcore") >= 0); - // j._debugCode is set by the JmolDebugOff.js script fragment - j._httpProto = (ref.indexOf("https") == 0 ? "https://" : "http://"); - j._isFile = (ref.indexOf("file:") == 0); - if (j._isFile) // ensure no attempt to read XML in local request: - $.ajaxSetup({ mimeType: "text/plain" }); - j._ajaxTestSite = j._httpProto + "google.com"; - var isLocal = (j._isFile || ref.indexOf("http://localhost") == 0 || ref.indexOf("http://127.") == 0); - j._tracker = (!isLocal && 'https://chemapps.stolaf.edu/jmol/JmolTracker.php?id=UA-45940799-1'); - - j._isChrome = (navigator.userAgent.toLowerCase().indexOf("chrome") >= 0); - j._isSafari = (!j._isChrome && navigator.userAgent.toLowerCase().indexOf("safari") >= 0); - j._isMsie = (window.ActiveXObject !== undefined); - j._isEdge = (navigator.userAgent.indexOf("Edge/") >= 0); - j._useDataURI = /*!j._isSafari && */ !j._isMsie && !j._isEdge; // safari may be OK here -- untested - - window.requestAnimationFrame || (window.requestAnimationFrame = window.setTimeout); - for(var i in Jmol) j[i] = Jmol[i]; // allows pre-definition - return j; -})(document, Jmol); - - -(function (Jmol, $) { - - Jmol.clazzAlert = function(msg) { - //TODO - } - Jmol.__$ = $; // local jQuery object -- important if any other module needs to access it (JSmolMenu, for example) - -// this library is organized into the following sections: - - // jQuery interface - // protected variables - // feature detection - // AJAX-related core functionality - // applet start-up functionality - // misc core functionality - // mouse events - - - ////////////////////// jQuery interface /////////////////////// - - // hooks to jQuery -- if you have a different AJAX tool, feel free to adapt. - // There should be no other references to jQuery in all the JSmol libraries. - - // automatically switch to returning HTML after the page is loaded - $(document).ready(function(){ Jmol._document = null }); - - Jmol.$ = function(objectOrId, subdiv) { - // if a subdiv, then return $("#objectOrId._id_subdiv") - // or if no subdiv, then just $(objectOrId) - if (objectOrId == null)alert (subdiv + arguments.callee.caller.toString()); - return $(subdiv ? "#" + objectOrId._id + "_" + subdiv : objectOrId); - } - - Jmol._$ = function(id) { - // either the object or $("#" + id) - return (typeof id == "string" ? $("#" + id) : id); - } - - /// special functions: - - Jmol.$ajax = function(info) { - Jmol._ajaxCall = info.url; - info.cache = (info.cache != "NO"); - info.url = Jmol._fixProtocol(info.url); - // don't let jQuery add $_=... to URL unless we - // use cache:"NO"; other packages might use $.ajaxSetup() to set this to cache:false - return $.ajax(info); - } - - Jmol._fixProtocol = function(url) { - if (url.indexOf("get3d=True") >= 0) - url = url.replace(/get3d\=True/, "get3d=true"); // NCI/CADD change 08/2016 - return ( - url.indexOf("http://www.rcsb.org/pdb/files/") == 0 && url.indexOf("/ligand/") < 0 ? - "http://files.rcsb.org/view/" + url.substring(30).replace(/\.gz/,"") - : url.indexOf("http://") == 0 && ( - Jmol._httpProto == "https://" - || url.indexOf(".gov/") > 0 - || url.indexOf("http://www.materialsproject") == 0) - ? "https" + url.substring(4) : url); - } - - Jmol._getNCIInfo = function(identifier, what, fCallback) { - return Jmol._getFileData("https://cactus.nci.nih.gov/chemical/structure/"+identifier +"/" + (what == "name" ? "names" : what)); - } - - Jmol.$appEvent = function(app, subdiv, evt, f) { - var o = Jmol.$(app, subdiv); - o.off(evt) && f && o.on(evt, f); - } - - Jmol.$resize = function (f) { - return $(window).resize(f); - } - - //// full identifier expected (could be "body", for example): - - Jmol.$after = function (what, s) { - return $(what).after(s); - } - - Jmol.$append = function (what, s) { - return $(what).append(s); - } - - Jmol.$bind = function(what, list, f) { - return (f ? $(what).bind(list, f) : $(what).unbind(list)); - } - - Jmol.$closest = function(what, d) { - return $(what).closest(d); - } - - Jmol.$get = function(what, i) { - return $(what).get(i); - } - - // element id expected - - Jmol.$documentOff = function(evt, id) { - return $(document).off(evt, "#" + id); - } - - Jmol.$documentOn = function(evt, id, f) { - return $(document).on(evt, "#" + id, f); - } - - Jmol.$getAncestorDiv = function(id, className) { - return $("div." + className + ":has(#" + id + ")")[0]; - } - - Jmol.$supportsIECrossDomainScripting = function() { - return $.support.iecors; - } - - //// element id or jQuery object expected: - - Jmol.$attr = function (id, a, val) { - return Jmol._$(id).attr(a, val); - } - - Jmol.$css = function(id, style) { - return Jmol._$(id).css(style); - } - - Jmol.$find = function(id, d) { - return Jmol._$(id).find(d); - } - - Jmol.$focus = function(id) { - return Jmol._$(id).focus(); - } - - Jmol.$html = function(id, html) { - return Jmol._$(id).html(html); - } - - Jmol.$offset = function(id) { - return Jmol._$(id).offset(); - } - - Jmol.$windowOn = function(evt, f) { - return $(window).on(evt, f); - } - - Jmol.$prop = function(id, p, val) { - var o = Jmol._$(id); - return (arguments.length == 3 ? o.prop(p, val) : o.prop(p)); - } - - Jmol.$remove = function(id) { - return Jmol._$(id).remove(); - } - - Jmol.$scrollTo = function (id, n) { - var o = Jmol._$(id); - return o.scrollTop(n < 0 ? o[0].scrollHeight : n); - } - - Jmol.$setEnabled = function(id, b) { - return Jmol._$(id).attr("disabled", b ? null : "disabled"); - } - - Jmol.$getSize = function(id) { - var o = Jmol._$(id); - return [ o.width(), o.height() ] - } - - Jmol.$setSize = function(id, w, h) { - return Jmol._$(id).width(w).height(h); - } - - Jmol.$is = function(id, test) { // e.g. :visible - return Jmol._$(id).is(test); - } - - Jmol.$setVisible = function(id, b) { - var o = Jmol._$(id); - return (b ? o.show() : o.hide()); - } - - Jmol.$submit = function(id) { - return Jmol._$(id).submit(); - } - - Jmol.$val = function (id, v) { - var o = Jmol._$(id); - return (arguments.length == 1 ? o.val() : o.val(v)); - } - - ////////////// protected variables /////////// - - - Jmol._clearVars = function() { - // only on page closing -- appears to improve garbage collection - - delete jQuery; - delete $; - delete Jmol; - delete SwingController; - delete J; - delete JM; - delete JS; - delete JSV; - delete JU; - delete JV; - delete java; - delete javajs; - delete Clazz; - delete c$; // used in p0p; could be gotten rid of - } - - ////////////// feature detection /////////////// - - Jmol.featureDetection = (function(document, window) { - - var features = {}; - features.ua = navigator.userAgent.toLowerCase() - - features.os = (function(){ - var osList = ["linux","unix","mac","win"] - var i = osList.length; - - while (i--){ - if (features.ua.indexOf(osList[i])!=-1) return osList[i] - } - return "unknown"; - })(); - - features.browser = function(){ - var ua = features.ua; - var browserList = ["konqueror","webkit","omniweb","opera","webtv","icab","msie","mozilla"]; - for (var i = 0; i < browserList.length; i++) - if (ua.indexOf(browserList[i])>=0) - return browserList[i]; - return "unknown"; - } - features.browserName = features.browser(); - features.browserVersion= parseFloat(features.ua.substring(features.ua.indexOf(features.browserName)+features.browserName.length+1)); - features.supportsXhr2 = function() {return ($.support.cors || $.support.iecors)} - features.allowDestroy = (features.browserName != "msie"); - features.allowHTML5 = (features.browserName != "msie" || navigator.appVersion.indexOf("MSIE 8") < 0); - features.getDefaultLanguage = function() { - return navigator.language || navigator.userLanguage || "en-US"; - }; - - features._webGLtest = 0; - - features.supportsWebGL = function() { - if (!Jmol.featureDetection._webGLtest) { - var canvas; - Jmol.featureDetection._webGLtest = ( - window.WebGLRenderingContext - && ((canvas = document.createElement("canvas")).getContext("webgl") - || canvas.getContext("experimental-webgl")) ? 1 : -1); - } - return (Jmol.featureDetection._webGLtest > 0); - }; - - features.supportsLocalization = function() { - // - var metas = document.getElementsByTagName('meta'); - for (var i= metas.length; --i >= 0;) - if (metas[i].outerHTML.toLowerCase().indexOf("utf-8") >= 0) return true; - return false; - }; - - features.supportsJava = function() { - if (!Jmol.featureDetection._javaEnabled) { - if (Jmol._isMsie) { - if (!navigator.javaEnabled()) { - Jmol.featureDetection._javaEnabled = -1; - } else { - //more likely -- would take huge testing - Jmol.featureDetection._javaEnabled = 1; - } - } else { - Jmol.featureDetection._javaEnabled = (navigator.javaEnabled() && (!navigator.mimeTypes || navigator.mimeTypes["application/x-java-applet"]) ? 1 : -1); - } - } - return (Jmol.featureDetection._javaEnabled > 0); - }; - - features.compliantBrowser = function() { - var a = !!document.getElementById; - var os = features.os; - // known exceptions (old browsers): - if (features.browserName == "opera" && features.browserVersion <= 7.54 && os == "mac" - || features.browserName == "webkit" && features.browserVersion < 125.12 - || features.browserName == "msie" && os == "mac" - || features.browserName == "konqueror" && features.browserVersion <= 3.3 - ) a = false; - return a; - } - - features.isFullyCompliant = function() { - return features.compliantBrowser() && features.supportsJava(); - } - - features.useIEObject = (features.os == "win" && features.browserName == "msie" && features.browserVersion >= 5.5); - features.useHtml4Object = (features.browserName == "mozilla" && features.browserVersion >= 5) || - (features.browserName == "opera" && features.browserVersion >= 8) || - (features.browserName == "webkit"/* && features.browserVersion >= 412.2 && features.browserVersion < 500*/); // 500 is a guess; required for 536.3 - - features.hasFileReader = (window.File && window.FileReader); - - return features; - -})(document, window); - - - ////////////// AJAX-related core functionality ////////////// - - Jmol._ajax = function(info) { - if (!info.async) { - return Jmol.$ajax(info).responseText; - } - Jmol._ajaxQueue.push(info) - if (Jmol._ajaxQueue.length == 1) - Jmol._ajaxDone() - } - Jmol._ajaxDone = function() { - var info = Jmol._ajaxQueue.shift(); - info && Jmol.$ajax(info); - } - - Jmol._grabberOptions = [ - ["$", "NCI(small molecules)"], - [":", "PubChem(small molecules)"], - ["=", "RCSB(macromolecules)"], - ["*", "PDBe(macromolecules)"] - ]; - - Jmol._getGrabberOptions = function(applet) { - // feel free to adjust this look to anything you want - if (Jmol._grabberOptions.length == 0) - return "" - - - var s = ''; - var b = '' - if (Jmol._grabberOptions.length == 1) { - s = '' + s + ''; - b = '' + b; - } else { - s += '
' - } - s += '' + b).replace(/ID/g, applet._id); - return '
' + s; - } - - Jmol._getScriptForDatabase = function(database) { - return (database == "$" ? Jmol.db._nciLoadScript : database == ":" ? Jmol.db._pubChemLoadScript : Jmol.db._fileLoadScript); - } - - // 1BLUSTRUCTURE OF THE 2[4FE-4S] FERREDOXIN FROM CHROMATIUM VINOSUM3EUNCrystal structure of the 2[4Fe-4S] C57A ferredoxin variant from allochromatium vinosum - - Jmol._setInfo = function(applet, database, data) { - var info = []; - var header = ""; - if (data.indexOf("ERROR") == 0) - header = data; - else - switch (database) { - case "=": - var S = data.split(""); - var info = [""]; - for (var i = 1; i < S.length; i++) { - info.push(""); - info.push(""); - } - info.push("
" + S[i].substring(0, 4) + "" + S[i].split("Title>")[1].split("
"); - header = (S.length - 1) + " matches"; - break; - case "$": // NCI - case ":": // pubChem - break; - default: - return; - } - applet._infoHeader = header; - applet._info = info.join(""); - applet._showInfo(true); - } - - Jmol._loadSuccess = function(a, fSuccess) { - if (!fSuccess) - return; - Jmol._ajaxDone(); - fSuccess(a); - } - - Jmol._loadError = function(fError){ - Jmol._ajaxDone(); - Jmol.say("Error connecting to server: " + Jmol._ajaxCall); - null!=fError&&fError() - } - - Jmol._isDatabaseCall = function(query) { - return (Jmol.db._databasePrefixes.indexOf(query.substring(0, 1)) >= 0); - } - - Jmol._getDirectDatabaseCall = function(query, checkXhr2) { - if (checkXhr2 && !Jmol.featureDetection.supportsXhr2()) - return query; - var pt = 2; - var db = query.substring(0,pt) - var call = Jmol.db._DirectDatabaseCalls[db] || Jmol.db._DirectDatabaseCalls[db = query.substring(0,--pt)]; - if (call) { - // one of the special set :, =, $, == - if (db == ":") { - // PubChem - var ql = query.toLowerCase(); - if (!isNaN(parseInt(query.substring(1)))) { - query = "cid/" + query.substring(1); - } else if (ql.indexOf(":smiles:") == 0) { - call += "?POST?smiles=" + query.substring(8); - query = "smiles"; - } else if (ql.indexOf(":cid:") == 0) { - query = "cid/" + query.substring(5); - } else { - if (ql.indexOf(":name:") == 0) - query = query.substring(5); - else if (ql.indexOf(":cas:") == 0) - query = query.substring(4); - query = "name/" + encodeURIComponent(query.substring(pt)); - } - } else { - query = encodeURIComponent(query.substring(pt)); - } - if (query.indexOf(".mmtf") >= 0) { - query = "https://mmtf.rcsb.org/v1.0/full/" + query.replace(/\.mmtf/, ""); - } else if (call.indexOf("FILENCI") >= 0) { - query = query.replace(/\%2F/g, "/"); - query = call.replace(/\%FILENCI/, query); - } else { - query = call.replace(/\%FILE/, query); - } - } - return query; - } - - Jmol._getRawDataFromServer = function(database,query,fSuccess,fError,asBase64,noScript){ - // note that this method is now only enabled for "_" - // server-side processing of database queries was too slow and only useful for - // the IMAGE option, which has been abandoned. - var s = - "?call=getRawDataFromDatabase&database=" + database + (query.indexOf("?POST?") >= 0 ? "?POST?" : "") - + "&query=" + encodeURIComponent(query) - + (asBase64 ? "&encoding=base64" : "") - + (noScript ? "" : "&script=" + encodeURIComponent(Jmol._getScriptForDatabase(database))); - return Jmol._contactServer(s, fSuccess, fError); - } - - Jmol._checkFileName = function(applet, fileName, isRawRet) { - if (Jmol._isDatabaseCall(fileName)) { - if (isRawRet) - Jmol._setQueryTerm(applet, fileName); - fileName = Jmol._getDirectDatabaseCall(fileName, true); - if (Jmol._isDatabaseCall(fileName)) { - // xhr2 not supported (MSIE) - fileName = Jmol._getDirectDatabaseCall(fileName, false); - isRawRet && (isRawRet[0] = true); - } - } - return fileName; - } - - Jmol._checkCache = function(applet, fileName, fSuccess) { - if (applet._cacheFiles && Jmol._fileCache && !fileName.endsWith(".js")) { - var data = Jmol._fileCache[fileName]; - if (data) { - System.out.println("using " + data.length + " bytes of cached data for " + fileName); - fSuccess(data); - return null; - } else { - fSuccess = function(fileName, data) { fSuccess(Jmol._fileCache[fileName] = data) }; - } - } - return fSuccess; - } - - Jmol.playAudio = function(filePath) { - Jmol.playAudio(null, filePath); - } - - Jmol.playAudio = function(applet, params) { - - var get = (params.get ? function(key){return params.get(key)} : null); - var put = (params.put ? function(key,val){return params.put(key,val)} : null); - var filePath = (get ? get("audioFile") : params); - var jmolAudio = get && get("audioPlayer"); - var audio = document.createElement("audio"); - put && put("audioElement", audio); - var callback = null; - if (jmolAudio) { - callback = function(type){jmolAudio.processUpdate(type)}; - jmolAudio.myClip = { - open: function() {callback("open")}, - start: function() { audio.play(); callback("start")}, - loop: function(n) { audio.loop = (n != 0); }, - stop: function() { audio.pause(); }, - close: function() { callback("close") }, - setMicrosecondPosition: function(us) { audio.currentTime = us / 1e6; } - }; - } - audio.controls = "true"; - audio.src = filePath; - if (get && get("loop")) - audio.loop = "true"; - if (callback) { - audio.addEventListener("pause", function() { - callback("pause"); - }); - audio.addEventListener("play", function() { - callback("play"); - }); - audio.addEventListener("playing", function() { - callback("playing"); - }); - audio.addEventListener("ended", function() { - callback("ended"); - }); - callback("open") - } - } - - Jmol._loadFileData = function(applet, fileName, fSuccess, fError){ - var isRaw = []; - fileName = Jmol._checkFileName(applet, fileName, isRaw); - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (isRaw[0]) { - Jmol._getRawDataFromServer("_",fileName,fSuccess,fError); - return; - } - var info = { - type: "GET", - dataType: "text", - url: fileName, - async: Jmol._asynchronous, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error: function() {Jmol._loadError(fError)} - } - Jmol._checkAjaxPost(info); - Jmol._ajax(info); - } - - Jmol._getInfoFromDatabase = function(applet, database, query){ - if (database == "====") { - var data = Jmol.db._restQueryXml.replace(/QUERY/,query); - var info = { - dataType: "text", - type: "POST", - contentType:"application/x-www-form-urlencoded", - url: Jmol.db._restQueryUrl, - data: encodeURIComponent(data) + "&req=browser", - success: function(data) {Jmol._ajaxDone();Jmol._extractInfoFromRCSB(applet, database, query, data)}, - error: function() {Jmol._loadError(null)}, - async: Jmol._asynchronous - } - return Jmol._ajax(info); - } - query = "?call=getInfoFromDatabase&database=" + database - + "&query=" + encodeURIComponent(query); - return Jmol._contactServer(query, function(data) {Jmol._setInfo(applet, database, data)}); - } - - Jmol._extractInfoFromRCSB = function(applet, database, query, output) { - var n = output.length/5; - if (n == 0) - return; - if (query.length == 4 && n != 1) { - var QQQQ = query.toUpperCase(); - var pt = output.indexOf(QQQQ); - if (pt > 0 && "123456789".indexOf(QQQQ.substring(0, 1)) >= 0) - output = QQQQ + "," + output.substring(0, pt) + output.substring(pt + 5); - if (n > 50) - output = output.substring(0, 250); - output = output.replace(/\n/g,","); - var url = Jmol._restReportUrl.replace(/IDLIST/,output); - Jmol._loadFileData(applet, url, function(data) {Jmol._setInfo(applet, database, data) }); - } - } - - Jmol._checkAjaxPost = function(info) { - var pt = info.url.indexOf("?POST?"); - if (pt > 0) { - info.data = info.url.substring(pt + 6); - info.url = info.url.substring(0, pt); - info.type = "POST"; - info.contentType = "application/x-www-form-urlencoded"; - } - } - Jmol._contactServer = function(data,fSuccess,fError){ - var info = { - dataType: "text", - type: "GET", - url: Jmol._serverUrl + data, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error:function() { Jmol._loadError(fError) }, - async:fSuccess ? Jmol._asynchronous : false - } - Jmol._checkAjaxPost(info); - return Jmol._ajax(info); - } - - Jmol._setQueryTerm = function(applet, query) { - if (!query || !applet._hasOptions || query.substring(0, 7) == "http://") - return; - if (Jmol._isDatabaseCall(query)) { - var database = query.substring(0, 1); - query = query.substring(1); - if (query.substring(0,1) == database && "=$".indexOf(database) >= 0) - query = query.substring(1); - var d = Jmol._getElement(applet, "select"); - if (d && d.options) - for (var i = 0; i < d.options.length; i++) - if (d[i].value == database) - d[i].selected = true; - } - Jmol.$val(Jmol.$(applet, "query"), query); - } - - Jmol._search = function(applet, query, script) { - arguments.length > 1 || (query = null); - Jmol._setQueryTerm(applet, query); - query || (query = Jmol.$val(Jmol.$(applet, "query"))) - if (query.indexOf("!") == 0) { - // command prompt in this box as well - // remove exclamation point "immediate" indicator - applet._script(query.substring(1)); - return; - } - query && (query = query.replace(/\"/g, "")); - applet._showInfo(false); - Jmol._searchMol(applet, query, script, true); - } - - Jmol._searchMol = function(applet, query, script, checkView) { - var database; - if (Jmol._isDatabaseCall(query)) { - database = query.substring(0, 1); - query = query.substring(1); - } else { - database = (applet._hasOptions ? Jmol.$val(Jmol.$(applet, "select")) : "$"); - } - if (database == "=" && query.length == 3) - query = "=" + query; // this is a ligand - var dm = database + query; - if (!query || dm.indexOf("?") < 0 && dm == applet._thisJmolModel) { - return; - } - applet._thisJmolModel = dm; - var view; - if (checkView && applet._viewSet != null && (view = Jmol.View.__findView(applet._viewSet, {chemID:dm})) != null) { - Jmol.View.__setView(view, applet, false); - return; - } - - if (database == "$" || database == ":") - applet._jmolFileType = "MOL"; - else if (database == "=") - applet._jmolFileType = "PDB"; - applet._searchDatabase(query, database, script); - } - - Jmol._searchDatabase = function(applet, query, database, script) { - applet._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(applet, database, query.split("?")[0]); - return true; - } - if (Jmol.db._DirectDatabaseCalls[database]) { - applet._loadFile(database + query, script); - return true; - } - return false; - } - - Jmol._syncBinaryOK="?"; - - Jmol._canSyncBinary = function(isSilent) { - if (Jmol._isAsync) return true; - if (self.VBArray) return (Jmol._syncBinaryOK = false); - if (Jmol._syncBinaryOK != "?") return Jmol._syncBinaryOK; - Jmol._syncBinaryOK = true; - try { - var xhr = new window.XMLHttpRequest(); - xhr.open( "text", Jmol._ajaxTestSite, false ); - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - } else if (xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch( e ) { - var s = "JSmolCore.js: synchronous binary file transfer is requested but not available"; - System.out.println(s); - if (Jmol._alertNoBinary && !isSilent) - alert (s) - return Jmol._syncBinaryOK = false; - } - return true; - } - - Jmol._binaryTypes = [".cdx","mmtf",".bcif",".gz",".bz2",".jpg",".gif",".png",".zip",".jmol",".bin",".smol",".spartan",".pmb",".mrc",".map",".ccp4",".dn6",".delphi",".omap",".pse",".dcd",".lut",".uk/pdbe/densities/",".uk/pdbe/volume-server/"]; - - Jmol.isBinaryUrl = function(url) { - for (var i = Jmol._binaryTypes.length; --i >= 0;) - if (url.indexOf(Jmol._binaryTypes[i]) >= 0) return true; - return false; - } - - Jmol._getFileData = function(fileName, fSuccess, doProcess) { - // use host-server PHP relay if not from this host - var isBinary = Jmol.isBinaryUrl(fileName); - var isPDB = (fileName.indexOf(".gz") >= 0 && fileName.indexOf("rcsb.org") >= 0); - if (isPDB) { - // avoid unnecessary binary transfer - fileName = fileName.replace(/\.gz/,""); - isBinary = false; - } - var asBase64 = (isBinary && !fSuccess && !Jmol._canSyncBinary(isPDB)); - var isPost = (fileName.indexOf("?POST?") >= 0); - if (fileName.indexOf("file:/") == 0 && fileName.indexOf("file:///") != 0) - fileName = "file://" + fileName.substring(5); /// fixes IE problem - var isMyHost = (fileName.indexOf("://") < 0 || fileName.indexOf(document.location.protocol) == 0 && fileName.indexOf(document.location.host) >= 0); - var isHttps2Http = (Jmol._httpProto == "https://" && fileName.indexOf("http://") == 0); - var isDirectCall = Jmol._isDirectCall(fileName); - if (!isDirectCall && fileName.indexOf("?ALLOWSORIGIN?") >= 0) { - isDirectCall = true; - fileName = fileName.replace(/\?ALLOWSORIGIN\?/,""); - } - //if (fileName.indexOf("http://pubchem.ncbi.nlm.nih.gov/") == 0)isDirectCall = false; - - var cantDoSynchronousLoad = (!isMyHost && Jmol.$supportsIECrossDomainScripting()); - var data = null; - if (isHttps2Http || asBase64 || !isMyHost && !isDirectCall || !fSuccess && cantDoSynchronousLoad ) { - data = Jmol._getRawDataFromServer("_",fileName, fSuccess, fSuccess, asBase64, true); - } else { - fileName = fileName.replace(/file:\/\/\/\//, "file://"); // opera - var info = {dataType:(isBinary ? "binary" : "text"),async:!!fSuccess}; - if (isPost) { - info.type = "POST"; - info.url = fileName.split("?POST?")[0] - info.data = fileName.split("?POST?")[1] - } else { - info.type = "GET"; - info.url = fileName; - } - if (fSuccess) { - info.success = function(data) { fSuccess(Jmol._xhrReturn(info.xhr))}; - info.error = function() { fSuccess(info.xhr.statusText)}; - } - info.xhr = Jmol.$ajax(info); - if (!fSuccess) { - data = Jmol._xhrReturn(info.xhr); - } - } - if (!doProcess) - return data; - if (data == null) { - data = ""; - isBinary = false; - } - isBinary && (isBinary = Jmol._canSyncBinary(true)); - return (isBinary ? Jmol._strToBytes(data) : JU.SB.newS(data)); - } - - Jmol._xhrReturn = function(xhr){ - if (!xhr.responseText && xhr.responseText !== '' || self.Clazz && Clazz.instanceOf(xhr.response, self.ArrayBuffer)) { - // Safari or error - return xhr.response || xhr.statusText; - } - return xhr.responseText; - } - - Jmol._isDirectCall = function(url) { - if (url.indexOf("?ALLOWSORIGIN?") >= 0) - return true; - for (var key in Jmol.db._DirectDatabaseCalls) { - if (key.indexOf(".") >= 0 && url.indexOf(key) >= 0) - return true; - } - return false; - } - - Jmol._cleanFileData = function(data) { - if (data.indexOf("\r") >= 0 && data.indexOf("\n") >= 0) { - return data.replace(/\r\n/g,"\n"); - } - if (data.indexOf("\r") >= 0) { - return data.replace(/\r/g,"\n"); - } - return data; - }; - - Jmol._getFileType = function(name) { - var database = name.substring(0, 1); - if (database == "$" || database == ":") - return "MOL"; - if (database == "=") - return (name.substring(1,2) == "=" ? "LCIF" : "PDB"); - // just the extension, which must be PDB, XYZ..., CIF, or MOL - name = name.split('.').pop().toUpperCase(); - return name.substring(0, Math.min(name.length, 3)); - }; - - Jmol._getZ = function(applet, what) { - return applet && applet._z && applet._z[what] || Jmol._z[what]; - } - - Jmol._incrZ = function(applet, what) { - return applet && applet._z && ++applet._z[what] || ++Jmol._z[what]; - } - - Jmol._hideLocalFileReader = function(applet, cursor) { - applet._localReader && Jmol.$setVisible(applet._localReader, false); - applet._readingLocal = false; - Jmol.setCursor(applet, 0); - } - - Jmol.loadFileFromDialog = function(applet) { - Jmol.loadFileAsynchronously(null, applet, null, null); - } - - Jmol.loadFileAsynchronously = function(fileLoadThread, applet, fileName, appData) { - if (fileName && fileName.indexOf("?") != 0) { - // LOAD ASYNC command - var fileName0 = fileName; - fileName = Jmol._checkFileName(applet, fileName); - var fSuccess = function(data) {Jmol._setData(fileLoadThread, fileName, fileName0, data, appData, applet)}; - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (fileName.indexOf("|") >= 0) - fileName = fileName.split("|")[0]; - return (fSuccess == null ? null : Jmol._getFileData(fileName, fSuccess)); - } - // we actually cannot suggest a fileName, I believe. - if (!Jmol.featureDetection.hasFileReader) { - var msg = "Local file reading is not enabled in your browser"; - return (fileLoadThread ? fileLoadThread.setData(msg, null, null, appData, applet) : alert(msg)); - } - if (!applet._localReader) { - var div = '
' - Jmol.$after("#" + applet._id + "_appletdiv", div.replace(/ID/g, applet._id + "_localReader")); - applet._localReader = Jmol.$(applet, "localReader"); - } - Jmol.$appEvent(applet, "localReader_loadurl", "click"); - Jmol.$appEvent(applet, "localReader_loadurl", "click", function(evt) { - var file = prompt("Enter a URL"); - if (!file)return - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(null, file, file, null, appData, applet); - }); - Jmol.$appEvent(applet, "localReader_loadfile", "click"); - Jmol.$appEvent(applet, "localReader_loadfile", "click", function(evt) { - var file = Jmol.$(applet, "localReader_files")[0].files[0]; - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { // DONE == 2 - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(fileLoadThread, file.name, file.name, evt.target.result, appData, applet); - } - }; - try { - reader.readAsArrayBuffer(file); - } catch (e) { - alert("You must select a file first."); - } - }); - Jmol.$appEvent(applet, "localReader_cancel", "click"); - Jmol.$appEvent(applet, "localReader_cancel", "click", function(evt) { - Jmol._hideLocalFileReader(applet); - if (fileLoadThread) - fileLoadThread.setData("#CANCELED#", null, null, appData, applet); - }); - Jmol.$setVisible(applet._localReader, true); - applet._readingLocal = true; - } - - Jmol._setData = function(fileLoadThread, filename, filename0, data, appData, applet) { - data && (data = Jmol._strToBytes(data)); - if (data != null && (fileLoadThread == null || filename.indexOf(".jdx") >= 0)) - Jmol.Cache.put("cache://" + filename, data); - if (fileLoadThread == null) { - applet._applet.openFileAsyncSpecial(data == null ? filename : "cache://" + filename, 1); - } else { - fileLoadThread.setData(filename, filename0, data, appData); - } - } - - Jmol.doAjax = function(url, postOut, dataOut) { - // called by org.jmol.awtjs2d.JmolURLConnection.doAjax() - url = url.toString(); - if (dataOut) { - - if (url.indexOf("http://") != 0 && url.indexOf("https://") != 0) - return Jmol._saveFile(url, dataOut); - var info = {async:false,url:url,type:"POST", - data:typeof data == "string" ? dataOut :";base64," + (JU || J.util).Base64.getBase64(dataOut).toString(), processData:false - }; - return Jmol.$ajax(info).responseText; - } - if (postOut) - url += "?POST?" + postOut; - return Jmol._getFileData(url, null, true); - } - - // Jmol._localFileSaveFunction -- // do something local here; Maybe try the FileSave interface? return true if successful - - Jmol._saveFile = function(filename, data, mimetype, encoding) { - if (Jmol._localFileSaveFunction && Jmol._localFileSaveFunction(filename, data)) - return "OK"; - var filename = filename.substring(filename.lastIndexOf("/") + 1); - mimetype || (mimetype = (filename.indexOf(".pdf") >= 0 ? "application/pdf" - : filename.indexOf(".png") >= 0 ? "image/png" - : filename.indexOf(".gif") >= 0 ? "image/gif" - : filename.indexOf(".jpg") >= 0 ? "image/jpg" : "")); - var isString = (typeof data == "string"); - - if (isString && data.indexOf(";base64,") >= 0) { - data = data.split(";base64,")[1]; - } else { - data = (JU || J.util).Base64.getBase64(isString ? data.getBytes("UTF-8") : data).toString(); - } - encoding || (encoding = "base64"); - - var url = Jmol._serverUrl; - url && url.indexOf("your.server") >= 0 && (url = ""); - if (Jmol._useDataURI || !url) { - // Asynchronous output generated using an anchor tag - // btoa does not work with UTF-8 data///encoding || (data = btoa(data)); - var a = document.createElement("a"); - a.href = "data:" + mimetype + ";base64," + data; - a.type = mimetype || (mimetype = "text/plain;charset=utf-8"); - a.download = filename; - a.target = "_blank"; - $("body").append(a); - a.click(); - a.remove(); - } else { - // Asynchronous outputto be reflected as a download - if (!Jmol._formdiv) { - var sform = '' - Jmol.$after("body", sform); - Jmol._formdiv = "__jsmolform__"; - } - Jmol.$attr(Jmol._formdiv, "action", url + "?" + (new Date()).getMilliseconds()); - Jmol.$val("__jsmoldata__", data); - Jmol.$val("__jsmolfilename__", filename); - Jmol.$val("__jsmolmimetype__", mimetype); - Jmol.$val("__jsmolencoding__", encoding); - Jmol.$submit("__jsmolform__"); - Jmol.$val("__jsmoldata__", ""); - Jmol.$val("__jsmolfilename__", ""); - } - return "OK"; - } - - Jmol._strToBytes = function(s) { - if (Clazz.instanceOf(s, self.ArrayBuffer)) - return Clazz.newByteArray(-1, s); - var b = Clazz.newByteArray(s.length, 0); - for (var i = s.length; --i >= 0;) - b[i] = s.charCodeAt(i) & 0xFF; - return b; - } - - ////////////// applet start-up functionality ////////////// - - Jmol._setConsoleDiv = function (d) { - if (!self.Clazz)return; - Clazz.setConsoleDiv(d); - } - - Jmol._registerApplet = function(id, applet) { - return window[id] = Jmol._applets[id] = Jmol._applets.master = Jmol._applets[id + "__" + Jmol._syncId + "__"] = applet; - } - - Jmol._readyCallback = function (appId,fullId,isReady,javaApplet,javaAppletPanel) { - appId = appId.split("_object")[0]; - var applet = Jmol._applets[appId]; - isReady = (isReady.booleanValue ? isReady.booleanValue() : isReady); - // necessary for MSIE in strict mode -- apparently, we can't call - // jmol._readyCallback, but we can call Jmol._readyCallback. Go figure... - if (isReady) { - // when leaving page, Java applet may be dead - applet._appletPanel = (javaAppletPanel || javaApplet); - applet._applet = javaApplet; - } - Jmol._track(applet)._readyCallback(appId, fullId, isReady); - } - - Jmol._getWrapper = function(applet, isHeader) { - - // id_appletinfotablediv - // id_appletdiv - // id_coverdiv - // id_infotablediv - // id_infoheaderdiv - // id_infoheaderspan - // id_infocheckboxspan - // id_infodiv - - - // for whatever reason, without DOCTYPE, with MSIE, "height:auto" does not work, - // and the text scrolls off the page. - // So I'm using height:95% here. - // The table was a fix for MSIE with no DOCTYPE tag to fix the miscalculation - // in height of the div when using 95% for height. - // But it turns out the table has problems with DOCTYPE tags, so that's out. - // The 95% is a compromise that we need until the no-DOCTYPE MSIE solution is found. - // (100% does not work with the JME linked applet) - var s; - // ... here are just for clarification in this code; they are removed immediately - if (isHeader) { - var img = ""; - if (applet._coverImage){ - var more = " onclick=\"Jmol.coverApplet(ID, false)\" title=\"" + (applet._coverTitle) + "\""; - var play = "" - img = "
" + play + "
"; - } - - var wait = (applet._isJava ? "" : ""); - - var css = Jmol._appletCssText.replace(/\'/g,'"'); - var spinner = applet._getSpinner && applet._getSpinner(); - applet._spinner = spinner = (!spinner || spinner == "none" ? "" : "background-image:url("+spinner + "); background-repeat:no-repeat; background-position:center;"); - css = spinner + (css.indexOf("style=\"") >= 0 ? css.split("style=\"")[1] : "\" " + css); - s = "\ -...
IMG WAIT\ -......
"; - var height = applet._height; - var width = applet._width; - if (typeof height !== "string" || height.indexOf("%") < 0) - height += "px"; - if (typeof width !== "string" || width.indexOf("%") < 0) - width += "px"; - s = s.replace(/IMG/, img).replace(/WAIT/, wait).replace(/Hpx/g, height).replace(/Wpx/g, width); - } else { - s = "\ -......
\ -......
\ -......
\ -.........\ -.........
\ -......
\ -...
"; - } - return s.replace(/\.\.\./g,"").replace(/[\n\r]/g,"").replace(/ID/g, applet._id); - } - - Jmol._hideLoadingSpinner = function(applet) { - if (applet._spinner) - Jmol.$css(Jmol.$(applet, "appletdiv"), {"background-image": ""}); - } - - Jmol._documentWrite = function(text) { - if (Jmol._document) { - if (Jmol._isXHTML && !Jmol._XhtmlElement) { - var s = document.getElementsByTagName("script"); - Jmol._XhtmlElement = s.item(s.length - 1); - Jmol._XhtmlAppendChild = false; - } - if (Jmol._XhtmlElement) - Jmol._domWrite(text); - else - Jmol._document.write(text); - } - return text; - } - - Jmol._domWrite = function(data) { - var pt = 0 - var Ptr = [] - Ptr[0] = 0 - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr); - if (!child) - break; - if (Jmol._XhtmlAppendChild) - Jmol._XhtmlElement.appendChild(child); - else - Jmol._XhtmlElement.parentNode.insertBefore(child, _jmol.XhtmlElement); - } - } - - Jmol._getDomElement = function(data, Ptr, closetag, lvel) { - - // there is no "document.write" in XHTML - - var e = document.createElement("span"); - e.innerHTML = data; - Ptr[0] = data.length; - -/* - // unnecessary ? - - closetag || (closetag = ""); - lvel || (lvel = 0); - var pt0 = Ptr[0]; - var pt = pt0; - while (pt < data.length && data.charAt(pt) != "<") - pt++ - if (pt != pt0) { - var text = data.substring(pt0, pt); - Ptr[0] = pt; - return document.createTextNode(text); - } - pt0 = ++pt; - var ch; - while (pt < data.length && "\n\r\t >".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var tagname = data.substring(pt0, pt); - var e = (tagname == closetag || tagname == "/" ? "" - : document.createElementNS ? document.createElementNS('http://www.w3.org/1999/xhtml', tagname) - : document.createElement(tagname)); - if (ch == ">") { - Ptr[0] = ++pt; - return e; - } - while (pt < data.length && (ch = data.charAt(pt)) != ">") { - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - pt0 = pt; - while (pt < data.length && "\n\r\t =/>".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var attrname = data.substring(pt0, pt).toLowerCase(); - if (attrname && ch != "=") - e.setAttribute(attrname, "true"); - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - if (ch == "/") { - Ptr[0] = pt + 2; - return e; - } else if (ch == "=") { - var quote = data.charAt(++pt); - pt0 = ++pt; - while (pt < data.length && (ch = data.charAt(pt)) != quote) - pt++; - var attrvalue = data.substring(pt0, pt); - e.setAttribute(attrname, attrvalue); - pt++; - } - } - Ptr[0] = ++pt; - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr, "/" + tagname, lvel+1); - if (!child) - break; - e.appendChild(child); - } -*/ - return e; - } - - Jmol._setObject = function(obj, id, Info) { - obj._id = id; - obj.__Info = {}; - Info.z && Info.zIndexBase && (Jmol._z = Jmol._getZOrders(Info.zIndexBase)); - for (var i in Info) - obj.__Info[i] = Info[i]; - (obj._z = Info.z) || Info.zIndexBase && (obj._z = obj.__Info.z = Jmol._getZOrders(Info.zIndexBase)); - obj._width = Info.width; - obj._height = Info.height; - obj._noscript = !obj._isJava && Info.noscript; - obj._console = Info.console; - obj._cacheFiles = !!Info.cacheFiles; - obj._viewSet = (Info.viewSet == null || obj._isJava ? null : "Set" + Info.viewSet); - if (obj._viewSet != null) { - Jmol.View.__init(obj); - obj._currentView = null; - } - !Jmol._fileCache && obj._cacheFiles && (Jmol._fileCache = {}); - if (!obj._console) - obj._console = obj._id + "_infodiv"; - if (obj._console == "none") - obj._console = null; - - obj._color = (Info.color ? Info.color.replace(/0x/,"#") : "#FFFFFF"); - obj._disableInitialConsole = Info.disableInitialConsole; - obj._noMonitor = Info.disableJ2SLoadMonitor; - Jmol._j2sPath && (Info.j2sPath = Jmol._j2sPath); - obj._j2sPath = Info.j2sPath; - obj._coverImage = Info.coverImage; - obj._makeLiveImage = Info.makeLiveImage || Info.j2sPath + "/img/play_make_live.jpg"; - obj._isCovered = !!obj._coverImage; - obj._deferApplet = Info.deferApplet || obj._isCovered && obj._isJava; // must do this if covered in Java - obj._deferUncover = Info.deferUncover && !obj._isJava; // can't do this with Java - obj._coverScript = Info.coverScript; - obj._coverTitle = Info.coverTitle; - - if (!obj._coverTitle) - obj._coverTitle = (obj._deferApplet ? "activate 3D model" : "3D model is loading...") - obj._containerWidth = obj._width + ((obj._width==parseFloat(obj._width))? "px":""); - obj._containerHeight = obj._height + ((obj._height==parseFloat(obj._height))? "px":""); - obj._info = ""; - obj._infoHeader = obj._jmolType + ' "' + obj._id + '"' - obj._hasOptions = Info.addSelectionOptions; - obj._defaultModel = Info.defaultModel; - obj._readyScript = (Info.script ? Info.script : ""); - obj._readyFunction = Info.readyFunction; - if (obj._coverImage && !obj._deferApplet) - obj._readyScript += ";javascript " + id + "._displayCoverImage(false)"; - obj._src = Info.src; - - } - - Jmol._addDefaultInfo = function(Info, DefaultInfo) { - for (var x in DefaultInfo) - if (typeof Info[x] == "undefined") - Info[x] = DefaultInfo[x]; - Jmol._use && (Info.use = Jmol._use); - if (Info.use.indexOf("SIGNED") >= 0) { - if (Info.jarFile.indexOf("Signed") < 0) - Info.jarFile = Info.jarFile.replace(/Applet/,"AppletSigned"); - Info.use = Info.use.replace(/SIGNED/, "JAVA"); - Info.isSigned = true; - } - } - - Jmol._syncedApplets = []; - Jmol._syncedCommands = []; - Jmol._syncedReady = []; - Jmol._syncReady = false; - Jmol._isJmolJSVSync = false; - - Jmol._setReady = function(applet) { - Jmol._syncedReady[applet] = 1; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet._id) { - Jmol._syncedApplets[i] = applet; - Jmol._syncedReady[i] = 1; - } else if (!Jmol._syncedReady[i]) { - continue; - } - n++; - } - if (n != Jmol._syncedApplets.length) - return; - Jmol._setSyncReady(); - } - - Jmol._setDestroy = function(applet) { - //MSIE bug responds to any link click even if it is just a JavaScript call - - if (Jmol.featureDetection.allowDestroy) - Jmol.$windowOn('beforeunload', function () { Jmol._destroy(applet); } ); - } - - Jmol._destroy = function(applet) { - try { - if (applet._appletPanel) applet._appletPanel.destroy(); - applet._applet = null; - Jmol._unsetMouse(applet._canvas) - applet._canvas = null; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet) - Jmol._syncedApplets[i] = null; - if (Jmol._syncedApplets[i]) - n++; - } - if (n > 0) - return; - Jmol._clearVars(); - } catch(e){} - } - - ////////////// misc core functionality ////////////// - - Jmol._setSyncReady = function() { - Jmol._syncReady = true; - var s = "" - for (var i = 0; i < Jmol._syncedApplets.length; i++) - if (Jmol._syncedCommands[i]) - s += "Jmol.script(Jmol._syncedApplets[" + i + "], Jmol._syncedCommands[" + i + "]);" - setTimeout(s, 50); - } - - Jmol._mySyncCallback = function(appFullName,msg) { - app = Jmol._applets[appFullName]; - if (app._viewSet) { - // when can we do this? -// if (app._viewType == "JSV" && !app._currentView.JMOL) - Jmol.View.updateFromSync(app, msg); - return; - } - if(!Jmol._syncReady || !Jmol._isJmolJSVSync) - return 1; // continue processing and ignore me - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (msg.indexOf(Jmol._syncedApplets[i]._syncKeyword) >= 0) - Jmol._syncedApplets[i]._syncScript(msg); - } - return 0 // prevents further Jmol sync processing - } - - Jmol._getElement = function(applet, what) { - var d = document.getElementById(applet._id + "_" + what); - return (d || {}); - } - - Jmol._evalJSON = function(s,key){ - s = s + ""; - if(!s) - return []; - if(s.charAt(0) != "{") { - if(s.indexOf(" | ") >= 0) - s = s.replace(/\ \|\ /g, "\n"); - return s; - } - var A = (new Function( "return " + s ) )(); - return (!A ? null : key && A[key] != undefined ? A[key] : A); - } - - Jmol._sortMessages = function(A){ - /* - * private function - */ - function _sortKey0(a,b){ - return (a[0]b[0]?-1:0); - } - - if(!A || typeof (A) != "object") - return []; - var B = []; - for(var i = A.length - 1; i >= 0; i--) - for(var j = 0, jj= A[i].length; j < jj; j++) - B[B.length] = A[i][j]; - if(B.length == 0) - return; - B = B.sort(_sortKey0); - return B; - } - - //////////////////// mouse events ////////////////////// - - Jmol._setMouseOwner = function(who, tf) { - if (who == null || tf) { - Jmol._mouseOwner = who; - who && who._applet && (Jmol._lastAppletID = who._applet._id); - } else if (Jmol._mouseOwner == who) { - Jmol._mouseOwner = null; - } - } - - Jmol._jsGetMouseModifiers = function(ev) { - var modifiers = 0; - switch (ev.button) { - case 0: - modifiers = 16;//J.api.Event.MOUSE_LEFT; - break; - case 1: - modifiers = 8;//J.api.Event.MOUSE_MIDDLE; - break; - case 2: - modifiers = 4;//J.api.Event.MOUSE_RIGHT; - break; - } - if (ev.shiftKey) - modifiers += 1;//J.api.Event.SHIFT_MASK; - if (ev.altKey) - modifiers += 8;//J.api.Event.ALT_MASK; - if (ev.ctrlKey) - modifiers += 2;//J.api.Event.CTRL_MASK; - return modifiers; - } - - Jmol._jsGetXY = function(canvas, ev) { - if (!canvas.applet._ready || Jmol._touching && ev.type.indexOf("touch") < 0) - return false; - //ev.preventDefault(); // removed 5/9/2015 -- caused loss of focus on text-box clicking in SwingJS - var offsets = Jmol.$offset(canvas.id); - var x, y; - var oe = ev.originalEvent; - // drag-drop jQuery event is missing pageX - ev.pageX || (ev.pageX = oe.pageX); - ev.pageY || (ev.pageY = oe.pageY); - Jmol._mousePageX = ev.pageX; - Jmol._mousePageY = ev.pageY; - if (oe.targetTouches && oe.targetTouches[0]) { - x = oe.targetTouches[0].pageX - offsets.left; - y = oe.targetTouches[0].pageY - offsets.top; - } else if (oe.changedTouches) { - x = oe.changedTouches[0].pageX - offsets.left; - y = oe.changedTouches[0].pageY - offsets.top; - } else { - x = ev.pageX - offsets.left; - y = ev.pageY - offsets.top; - } - return (x == undefined ? null : [Math.round(x), Math.round(y), Jmol._jsGetMouseModifiers(ev)]); - } - - Jmol.setCursor = function(applet, c) { - if (applet._isJava || applet._readingLocal) - return; - var curs; - switch(c) { - case 1: - curs = "crosshair"; - break; - case 3: // wait - curs = "wait"; - Jmol.$setVisible(Jmol.$(applet, "waitimage"), true); - break; - case 8: // zoom - curs = "ns-resize"; - break; - case 12: // hand - curs = "grab"; - break; - case 13: - curs = "move"; - break; - default: - Jmol.$setVisible(Jmol.$(applet, "waitimage"), false); - curs = "default"; - break; - } - applet._canvas.style.cursor = curs; - } - - Jmol._gestureUpdate = function(canvas, ev) { - ev.stopPropagation(); - ev.preventDefault(); - var oe = ev.originalEvent; - switch (ev.type) { - case "touchstart": - Jmol._touching = true; - break; - case "touchend": - Jmol._touching = false; - break; - } - if (!oe.touches || oe.touches.length != 2) return false; - switch (ev.type) { - case "touchstart": - canvas._touches = [[],[]]; - break; - case "touchmove": - var offsets = Jmol.$offset(canvas.id); - var t0 = canvas._touches[0]; - var t1 = canvas._touches[1]; - t0.push([oe.touches[0].pageX - offsets.left, oe.touches[0].pageY - offsets.top]); - t1.push([oe.touches[1].pageX - offsets.left, oe.touches[1].pageY - offsets.top]); - var n = t0.length; - if (n > 3) { - t0.shift(); - t1.shift(); - } - if (n >= 2) - canvas.applet._processGesture(canvas._touches); - break; - } - return true; - } - - Jmol._jsSetMouse = function(canvas) { - - var doIgnore = function(ev) { return (!ev.target || ("" + ev.target.className).indexOf("swingjs-ui") >= 0) }; - - Jmol.$bind(canvas, 'mousedown touchstart', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); - Jmol._setMouseOwner(canvas, true); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 501, ev)) - ev.preventDefault(); - canvas.isDragging = true; - if ((ev.type == "touchstart") && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - Jmol._setConsoleDiv(canvas.applet._console); - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) { - if (ev.button != 2) - Jmol.Swing.hideMenus(canvas.applet); - canvas.applet._processEvent(501, xym); //java.awt.Event.MOUSE_DOWN - } - return !!ui; - }); - - Jmol.$bind(canvas, 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - Jmol._setMouseOwner(null); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 502, ev)) - ev.preventDefault(); - canvas.isDragging = false; - if (ev.type == "touchend" && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) - canvas.applet._processEvent(502, xym);//java.awt.Event.MOUSE_UP - return !!ui; - }); - - Jmol.$bind(canvas, 'mousemove touchmove', function(ev) { // touchmove - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); //in Chrome and Edge, this forces a jump - // if the Jmol window is not within viewing bounds - // defer to console or menu when dragging within this canvas - if (Jmol._mouseOwner && Jmol._mouseOwner != canvas && Jmol._mouseOwner.isDragging) { - if (!Jmol._mouseOwner.mouseMove) - return true; - Jmol._mouseOwner.mouseMove(ev); - return false; - } - return Jmol._drag(canvas, ev); - }); - - - Jmol.$bind(canvas, 'keydown keyup', function(ev) { - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - var xym = Jmol._jsGetXY(canvas, ev); - var type = (ev.type == "keydown" ? 401 : 402); - canvas.applet._processKeyEvent && canvas.applet._processKeyEvent(type, xym, ev);//java.awt.Event. - return true; - }); - - Jmol._drag = function(canvas, ev) { - - ev.stopPropagation(); - ev.preventDefault(); - - var isTouch = (ev.type == "touchmove"); - if (isTouch && Jmol._gestureUpdate(canvas, ev)) - return false; - var xym = Jmol._jsGetXY(canvas, ev); - if(!xym) return false; - - if (!canvas.isDragging) - xym[2] = 0; - - var ui = ev.target["data-UI"]; - if (canvas.isdragging && (!ui || !ui.handleJSEvent(canvas, 506, ev))) {} - canvas.applet._processEvent((canvas.isDragging ? 506 : 503), xym); // java.awt.Event.MOUSE_DRAG : java.awt.Event.MOUSE_MOVE - return !!ui; -} - - Jmol.$bind(canvas, 'DOMMouseScroll mousewheel', function(ev) { // Zoom - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - // Webkit or Firefox - canvas.isDragging = false; - var oe = ev.originalEvent; - var scroll = (oe.detail ? oe.detail : (Jmol.featureDetection.os == "mac" ? 1 : -1) * oe.wheelDelta); // Mac and PC are reverse; but - var modifiers = Jmol._jsGetMouseModifiers(ev); - canvas.applet._processEvent(507,[scroll < 0 ? -1 : 1,0,modifiers]); - return false; - }); - - // context menu is fired on mouse down, not up, and it's handled already anyway. - - Jmol.$bind(canvas, "contextmenu", function() {return false;}); - - Jmol.$bind(canvas, 'mouseout', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._mouseOwner && !Jmol._mouseOwner.mouseMove && !Jmol._mouseOwner.isDragging) - Jmol._setMouseOwner(null); - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(false); - //canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - //canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - //canvas.applet._processEvent(505, xym);//J.api.Event.MOUSE_EXITED - return false; - }); - - Jmol.$bind(canvas, 'mouseenter', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(true); - if (ev.buttons === 0 || ev.which === 0) { - canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - canvas.applet._processEvent(504, xym);//J.api.Event.MOUSE_ENTERED - canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - return false; - } - }); - - Jmol.$bind(canvas, 'mousemoveoutjsmol', function(evspecial, target, ev) { - if (doIgnore(ev)) - return true; - if (canvas == Jmol._mouseOwner && canvas.isDragging) { - return Jmol._drag(canvas, ev); - } - }); - - if (canvas.applet._is2D) - Jmol.$resize(function() { - if (!canvas.applet) - return; - canvas.applet._resize(); - }); - - Jmol.$bind('body', 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet) - canvas.isDragging = false; - Jmol._setMouseOwner(null); - }); - - } - - Jmol._jsUnsetMouse = function(canvas) { - canvas.applet = null; - Jmol.$bind(canvas, 'mousedown touchstart mousemove touchmove mouseup touchend DOMMouseScroll mousewheel contextmenu mouseout mouseenter', null); - Jmol._setMouseOwner(null); - } - - -////// Jmol.Swing interface for Javascript implementation of Swing dialogs and menus - -Jmol.Swing = { - // a static class - count:0, - menuInitialized:0, - menuCounter:0, - htDialogs:{} -}; - -(function(Swing) { - -SwingController = Swing; - -Swing.setDraggable = function(Obj) { - - var proto = Obj.prototype; - if (proto.setContainer) - return; - - // for menus, console, and - proto.setContainer = function(container) { - this.container = container; - container.obj = this; - this.isDragging = false; - this.ignoreMouse = false; - var me = this; - container.bind('mousedown touchstart', function(ev) { - if (me.ignoreMouse) { - me.ignoreMouse = false; - return true; - } - Jmol._setMouseOwner(me, true); - me.isDragging = true; - me.pageX = ev.pageX; - me.pageY = ev.pageY; - return false; - }); - container.bind('mousemove touchmove', function(ev) { - if (me.isDragging && Jmol._mouseOwner == me) { - me.mouseMove(ev); - return false; - } - }); - container.bind('mouseup touchend', function(ev) { - me.mouseUp(ev); - Jmol._setMouseOwner(null); - }); - }; - - proto.mouseUp = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.pageX0 += (ev.pageX - this.pageX); - this.pageY0 += (ev.pageY - this.pageY); - this.isDragging = false; - return false; - } - Jmol._setMouseOwner(null); - } - - proto.setPosition = function() { - if (Jmol._mousePageX === null) { - var id = this.applet._id + "_" + (this.applet._is2D ? "canvas2d" : "canvas"); - var offsets = Jmol.$offset(id); - Jmol._mousePageX = offsets.left; - Jmol._mousePageY = offsets.top; - } - this.pageX0 = Jmol._mousePageX; - this.pageY0 = Jmol._mousePageY; - var pos = { top: Jmol._mousePageY + 'px', left: Jmol._mousePageX + 'px' }; - this.container.css(pos); - }; - - proto.mouseMove = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.timestamp = System.currentTimeMillis(); // used for menu closure - var x = this.pageX0 + (ev.pageX - this.pageX); - var y = this.pageY0 + (ev.pageY - this.pageY); - Jmol._mousePageX = x; - Jmol._mousePageY = y; - this.container.css({ top: y + 'px', left: x + 'px' }) - } - }; - - proto.dragBind = function(isBind) { - this.applet._ignoreMouse = !isBind; - this.container.unbind('mousemoveoutjsmol'); - this.container.unbind('touchmoveoutjsmol'); - this.container.unbind('mouseupoutjsmol'); - this.container.unbind('touchendoutjsmol'); - Jmol._setMouseOwner(null); - if (isBind) { - var me = this; - this.container.bind('mousemoveoutjsmol touchmoveoutjsmol', function(evspecial, target, ev) { - me.mouseMove(ev); - }); - this.container.bind('mouseupoutjsmol touchendoutjsmol', function(evspecial, target, ev) { - me.mouseUp(ev); - }); - } - }; -} - -// Dialog // - -Swing.JSDialog = function () { -} - -Swing.setDraggable(Swing.JSDialog); - -///// calls from javajs and other Java-derived packages ///// - -Swing.getScreenDimensions = function(d) { - d.width = $(window).width(); - d.height = $(window).height(); -} - -Swing.dispose = function(dialog) { - Jmol.$remove(dialog.id + "_mover"); - delete Swing.htDialogs[dialog.id] - dialog.container.obj.dragBind(false); -// var btns = $("#" + dialog.id + " *[id^='J']"); // add descendents with id starting with "J" -// for (var i = btns.length; --i >= 0;) -// delete Dialog.htDialogs[btns[i].id] - //System.out.println("JSmolCore.js: dispose " + dialog.id) -} - -Swing.register = function(dialog, type) { - dialog.id = type + (++Swing.count); - Swing.htDialogs[dialog.id] = dialog; - //System.out.println("JSmolCore.js: register " + dialog.id) - -} - -Swing.setDialog = function(dialog) { - Jmol._setMouseOwner(null); - Jmol.$remove(dialog.id); - //System.out.println("removed " + dialog.id) - var id = dialog.id + "_mover"; - var container = Jmol._$(id); - var jd; - //System.out.println("JSmolCore.js: setDialog " + dialog.id); - if (container[0]) { - container.html(dialog.html); - jd = container[0].jd; - } else { - Jmol.$after("body","
" + dialog.html + "
"); - var jd = new Swing.JSDialog(); - container = Jmol._$(id); - dialog.container = container; - jd.applet = dialog.manager.vwr.html5Applet; - jd.setContainer(container); - jd.dialog = dialog; - jd.setPosition(); - jd.dragBind(true); - container[0].jd = jd; - } - Jmol.$bind("#" + dialog.id + " .JButton", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JComboBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JCheckBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTextField", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTable", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JScrollPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JEditorPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - -} - -Swing.setSelected = function(chk) { - Jmol.$prop(chk.id, 'checked', !!chk.selected); -} - -Swing.setSelectedIndex = function(cmb) { - Jmol.$prop(cmb.id, 'selectedIndex', cmb.selectedIndex); -} - -Swing.setText = function(btn) { - Jmol.$prop(btn.id, 'value', btn.text); -} - -Swing.setVisible = function(c) { - Jmol.$setVisible(c.id, c._visible); -} - -Swing.setEnabled = function(c) { - Jmol.$setEnabled(c.id, c.enabled); -} - -/// callbacks from the HTML elements //// - -Swing.click = function(element, keyEvent) { - var component = Swing.htDialogs[element.id]; - if (component) { - //System.out.println("click " + element + " " + component) - var info = component.toString(); - // table cells will have an id but are not registered - if (info.indexOf("JCheck") >= 0) { - component.selected = element.checked; - } else if (info.indexOf("JCombo") >= 0) { - component.selectedIndex = element.selectedIndex; - } else if (component.text != null) { // JButton, JTextField - component.text = element.value; - if (keyEvent && ((keyEvent.charCode || keyEvent.keyCode) != 13)) - return; - } - } - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - var key = (component ? component.name : dialog.registryKey + "/" + element.id); - //System.out.println("JSmolCore.js: click " + key); - dialog.manager.actionPerformed(key); -} - -Swing.setFront = function(dialog) { - var applet = dialog.manager.vwr.html5Applet; - if (dialog.zIndex != Jmol._getZ(applet, "dialog")) - dialog.zIndex = Jmol._incrZ(applet, "dialog"); - dialog.container && ((dialog.container[0] || dialog.container).style.zIndex = dialog.zIndex); -} - -Swing.hideMenus = function(applet) { - // called from LEFT-DOWN mouse event - var menus = applet._menus; - if (menus) - for (var i in menus) - if (menus[i]._visible) - Swing.hideMenu(menus[i]); -} - -Swing.windowClosing = function(element) { - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - if (dialog.registryKey) { - //System.out.println("JSmolCore.js: windowClosing " + dialog.registryKey); - dialog.manager.processWindowClosing(dialog.registryKey); - } else { - //System.out.println("JSmolCore.js: windowClosing " + dialog.title); - dialog.dispose(); - } -} - -})(Jmol.Swing); - -Jmol._track = function(applet) { - // this function inserts an iFrame that can be used to track your page's applet use. - // By default it tracks to a page at St. Olaf College, but you can change that. - // and you can use - // - // delete Jmol._tracker - // - // yourself to not have you page execute this - // - if (Jmol._tracker){ - try { - var url = Jmol._tracker + "&applet=" + applet._jmolType + "&version=" + Jmol._version - + "&appver=" + Jmol.___JmolVersion + "&url=" + encodeURIComponent(document.location.href); - var s = '' - Jmol.$after("body", s); - } catch (e) { - // ignore - } - delete Jmol._tracker; - } - return applet; -} - -var __profiling; - -Jmol.getProfile = function(doProfile) { - if (!self.Clazz || !self.JSON) - return; - if (!__profiling) - Clazz._startProfiling(__profiling = (arguments.length == 0 || doProfile)); - return Clazz.getProfile(); -} - -Jmol._getInChIKey = function(applet, data) { - if (data.indexOf("MOL=") >= 0) - data = data.split("MOL=")[1].split("\"")[0]; - -} - -Jmol._getAttr = function(s, a) { - var pt = s.indexOf(a + "="); - return (pt >= 0 && (pt = s.indexOf('"', pt)) >= 0 - ? s.substring(pt+1, s.indexOf('"', pt+1)) : null); -} - -Jmol.User = { - viewUpdatedCallback: null -} - -Jmol.View = { - -// The objective of Jmol.View is to coordinate -// asynchronous applet loading and atom/peak picking -// among any combination of Jmol, JME, and JSV. -// -// basic element is a view object: -// view = { -// viewType1: viewRecord1, -// viewType2: viewRecord2, -// viewType3: viewRecord3 -// } -// where viewType is one of (Jmol, JME, JSV) -// and a viewRecord is an object -// with elements .chemID, .applet, .data, .script -// -// Jmol.View.sets is a list of cached views[0..n] -// for a given group of applet objects with common Info.viewSet -// -// Bob Hanson 1/22/2014 7:05:38 AM - - count: 0, - applets: {}, - sets: {} -}; - -(function(View) { - -// methods called from other modules have no "_" in their name - -View.resetView = function(applet, appletNot) { - debugger; - if (appletNot) { - if (!appletNot._viewSet) - return; - var set = Jmol.View.applets[appletNot._viewSet] - for (var applet in set) { - if (applet == appletNot) - continue; - Jmol.View.resetView(applet); - } - return; - } - if (applet) { - applet._reset(); - Jmol.View.updateView(applet); - } -} - -View.updateView = function(applet, Info, _View_updateView) { - // Info.chemID, Info.data, possibly Info.viewID if no chemID - // return from applet after asynchronous download of new data - if (applet._viewSet == null) - return; - Info || (Info = {}); - Info.chemID || (applet._searchQuery = null); - Info.data || (Info.data = "N/A"); - Info.type = applet._viewType; - if((applet._currentView = View.__findView(applet._viewSet, Info)) == null) - applet._currentView = View.__createViewSet(applet._viewSet, Info.chemID, Info.viewID || Info.chemID); - applet._currentView[Info.type].data = Info.data; - applet._currentView[Info.type].smiles = applet._getSmiles(); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateView"); - View.__setView(applet._currentView, applet, false); -} - -View.updateFromSync = function(applet, msg) { - applet._updateMsg = msg; - var id = Jmol._getAttr(msg, "sourceID") || Jmol._getAttr(msg, "file"); - if (!id) - return; - var view = View.__findView(applet._viewSet, {viewID:id}); - if (view == null) - return Jmol.updateView(applet, msg); // JSV has been updated internally - if (view != applet._currentView) - View.__setView(view, applet, true); - var A = ((id = Jmol._getAttr(msg, "atoms")) && msg.indexOf("selectionhalos ON") >= 0 - ? eval("[" + id + "]") : []); - setTimeout(function(){if (applet._currentView == view)View.updateAtomPick(applet, A)}, 10); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateFromSync"); -} - -View.updateAtomPick = function(applet, A, _View_updateAtomPick) { - var view = applet._currentView; - if (view == null) - return; - for (var viewType in view) { - if (viewType != "info" && view[viewType].applet != applet) - view[viewType].applet._updateAtomPick(A); - } - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateAtomPick"); -} - -View.dumpViews = function(setID) { - var views = View.sets[setID]; - if (!views) - return; - var s = "View set " + setID + ":\n"; - var applets = View.applets[setID]; - for (var i in applets) - s += "\napplet " + applets[i]._id - + " currentView=" + (applets[i]._currentView ? applets[i]._currentView.info.viewID : null); - for (var i = views.length; --i >= 0;) { - var view = views[i]; - s += "\n\nview=" + i - + " viewID=" + view.info.viewID - + " chemID=" + view.info.chemID + "\n" - var v; - for (var viewType in view) - if (viewType != "info") - s += "\nview=" + i + " type=" + viewType + " applet=" - + ((v = view[viewType]).applet ? v.applet._id : null) - + " SMILES=" + v.smiles + "\n" - + " atomMap=" + JSON.stringify(v.atomMap) + "\n" - + " data=\n" + v.data + "\n" - } - return s -} - - -// methods starting with "__" are "private" to JSmolCore.js - -View.__init = function(applet) { - var set = applet._viewSet; - var a = View.applets; - a[set] || (a[set] = {}); - a[set][applet._viewType] = applet; -} - -View.__findView = function(set, Info) { - var views = View.sets[set]; - if (views == null) - views = View.sets[set] = []; - for (var i = views.length; --i >= 0;) { - var view = views[i]; - if (Info.viewID) { - if (view.info.viewID == Info.viewID) - return view; - } else if (Info.chemID != null && Info.chemID == view.info.chemID) { - return view; - } else { - for (var viewType in view) { - if (viewType != "info") { - if (Info.data != null && view[viewType].data != null ? Info.data == view[viewType].data - : Info.type == viewType) - return view; - } - } - } - } - return null; -} - -View.__createViewSet = function(set, chemID, viewID, _createViewSet) { - View.count++; - var view = {info:{chemID: chemID, viewID: viewID || "model_" + View.count}}; - - for (var id in Jmol._applets) { - var a = Jmol._applets[id]; - if (a._viewSet == set) - view[a._viewType] = {applet:a, data: null}; - } - View.sets[set].push(view); - return view; -} - -View.__setView = function(view, applet, isSwitch, _setView) { - // called from Jmol._searchMol and Jmol.View.setCurrentView - // to notify the applets in the set that there may be new data for them - // skip the originating applet itself and cases where the data has not changed. - // stop at first null data, because that will initiate some sort of asynchronous - // call that will be back here afterward. - - for (var viewType in view) { - if (viewType == "info") - continue; - var rec = view[viewType]; - var a = rec.applet; - var modified = (isSwitch || a != null && a._molData == ""); - - if (a == null || a == applet && !modified) - continue; // may be a mol3d required by JSV but not having a corresponding applet - var wasNull = (rec.data == null); - var haveView = (a._currentView != null); - a._currentView = view; - if (haveView && view[viewType].data == rec.data && !wasNull & !modified) - continue; - a._loadModelFromView(view); - if (wasNull) - break; - } - - // Either all are taken care of or one was null, - // in which case we have started an asynchronous - // process to get the data, and we can quit here. - // In either case, we are done. -} - -}) (Jmol.View); - -Jmol.Cache = {fileCache: {}}; - -Jmol.Cache.get = function(filename) { - return Jmol.Cache.fileCache[filename]; -} - -Jmol.Cache.put = function(filename, data) { - Jmol.Cache.fileCache[filename] = data; -} - - Jmol.Cache.setDragDrop = function(me, divname) { - Jmol.$appEvent(me, divname, "dragover", function(e) { - e = e.originalEvent; - e.stopPropagation(); - e.preventDefault(); - e.dataTransfer.dropEffect = 'copy'; - }); - Jmol.$appEvent(me, divname, "drop", function(e) { - var oe = e.originalEvent; - oe.stopPropagation(); - oe.preventDefault(); - var file = oe.dataTransfer.files[0]; - if (file == null) { - // FF and Chrome will drop an image here - // but it will be only a URL, not an actual file. - try { - file = "" + oe.dataTransfer.getData("text"); - if (file.indexOf("file:/") == 0 || file.indexOf("http:/") == 0 || file.indexOf("https:/") == 0) { - me._scriptLoad(file); - return; - } - } catch(e) { - return; - } - // some other format - return; - } - // MSIE will drop an image this way, though, and load it! - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { - var cacheName = "cache://DROP_" + file.name; - var bytes = Clazz.newByteArray(-1, evt.target.result); - if (divname == "console_input") { - var s = String.instantialize(bytes); - Jmol.$(me,divname).val(s.indexOf('\0') < 0 ? s : bytes.length + " bytes"); - return; - } - if (!cacheName.endsWith(".spt")) - me._appletPanel.cacheFileByName("cache://DROP_*",false); - if (me._viewType == "JSV" || cacheName.endsWith(".jdx")) // shared by Jmol and JSV - Jmol.Cache.put(cacheName, bytes); - else - me._appletPanel.cachePut(cacheName, bytes); - var xym = Jmol._jsGetXY(me._canvas, e); - var retType = [null]; - if(xym && (!me._appletPanel.setStatusDragDropped || me._appletPanel.setStatusDragDropped(0, xym[0], xym[1], cacheName, retType))) { - me._appletPanel.openFileAsyncSpecialType(cacheName, 1, retType[0]); - } - } - }; - reader.readAsArrayBuffer(file); - }); - } - -})(Jmol, jQuery); -Jmol._debugCode = (document && document.location && document.location.href.indexOf("j2sdebugcode") >=0); -// JSmolTM.js -- JSmol TwirlyMol implementation -// -// TM for "TwirlyMol" -- which this is derived from. -// Can't say there is much of TwirlyMol left in here, as -// we are not using dojo, there are no shadows, and I use a simpler -// rendering idea. Nonetheless, TwirlyMol is the inspiration. -// -// author: Bob Hanson, hansonr@stolaf.edu 3/23/2012 - -// This library requires -// -// JSmoljQuery.js -// JSmolCore.js -// -// and is combined with those in JSmol.lite.jq.js -// or packaged without jQuery -- because you are using it already -- in JSmol.lite.js -// - - -// BH 3/19/2015 7:34:56 AM Info.defaultModel not working -// -// BH 3/17/2015 3:47:31 PM very simple scripting: -// image (open a new window of the image in PNG format) -// spin on -// spin off -// load $caffeine (open a file -- can use : or $ or other known shortcuts) -// -// These can be entered into the search box (see lite2.htm) with a preceding "!": -// -// !image -// -// and concatenated with ";": -// -// spin off;image;spin on - - -Jmol._grabberOptions = [ - ["$", "NCI(small molecules)"], - [":", "PubChem(small molecules)"] -]; - -Jmol.say = function(msg) { - alert(msg); -} - -Jmol._TMApplet = function(id, Info, checkOnly){ - this._uniqueId = ("" + Math.random()).substring(3); - this._id = id; - this._is2D = true; - this._isJava = false; - this._ready = true; - this._mouseDown = false; - this._jmolType = "Jmol._Canvas2D (TwirlyMol)"; - if (checkOnly) - return this; - this._createCanvas(id, Info); - return this; -} - -Jmol._TMApplet._getApplet = function(id, Info, checkOnly) { - if (!Jmol.featureDetection.allowHTML5) - return null; - checkOnly || (checkOnly = false); - Info || (Info = {}); - var DefaultInfo = { - color: "#FFFFFF", - width: 300, - height: 300, - addSelectionOptions: false, - serverURL: "http://your.server.here/jsmol.php", - defaultModel: "", - readyFunction: null, - use: "HTML5", - bondWidth: 5, - shadeAtoms: false, - zoomScaling: 1.5, - pinchScaling: 2.0, - mouseDragFactor: 0.5, - touchDragFactor: 0.15, - multipleBondSpacing: 4, - spinRateX: 0.0, - spinRateY: 0.5, - spinFPS: 20, - spin: false, - noscript: true, - debug: false - }; - Jmol._addDefaultInfo(Info, DefaultInfo); - var applet = new Jmol._TMApplet(id, Info, checkOnly); - if (checkOnly) - return applet; - return Jmol._registerApplet(id, applet); -} - -Jmol.getTMApplet = Jmol._TMApplet._getApplet; - -;(function(tm){ - -tm._CPK = ["#FF1493", "#FFFFFF", "#D9FFFF", - "#CC80FF", "#C2FF00", "#FFB5B5", "#909090", "#3050F8", "#FF0D0D", "#90E050", "#B3E3F5", - "#AB5CF2", "#8AFF00", "#BFA6A6", "#F0C8A0", "#FF8000", "#FFFF30", "#1FF01F", "#80D1E3", - "#8F40D4", "#3DFF00", "#E6E6E6", "#BFC2C7", "#A6A6AB", "#8A99C7", "#9C7AC7", "#E06633", - "#F090A0", "#50D050", "#C88033", "#7D80B0", "#C28F8F", "#668F8F", "#BD80E3", "#FFA100", "#A62929", "#5CB8D1", - "#702EB0", "#00FF00", "#94FFFF", "#94E0E0", "#73C2C9", "#54B5B5", "#3B9E9E", "#248F8F", - "#0A7D8C", "#006985", "#C0C0C0", "#FFD98F", "#A67573", "#668080", "#9E63B5", "#D47A00", "#940094", "#429EB0", - "#57178F", "#00C900"] // through barium - // "#70D4FF", "#FFFFC7", "#D9FFC7", "#C7FFC7", "#A3FFC7", "#8FFFC7", "#61FFC7", "#45FFC7", "#30FFC7", "#1FFFC7", "#00FF9C", "#00E675", "#00D452", "#00BF38", "#00AB24", "#4DC2FF", "#4DA6FF", "#2194D6", "#267DAB", "#266696", "#175487", "#D0D0E0", "#FFD123", "#B8B8D0", "#A6544D", "#575961", "#9E4FB5", "#AB5C00", "#754F45", "#428296", "#420066", "#007D00", "#70ABFA", "#00BAFF", "#00A1FF", "#008FFF", "#0080FF", "#006BFF", "#545CF2", "#785CE3", "#8A4FE3", "#A136D4", "#B31FD4", "#B31FBA", "#B30DA6", "#BD0D87", "#C70066", "#CC0059", "#D1004F", "#D90045", "#E00038", "#E6002E", "#EB0026"]; -tm._elem = ['X', 'H', 'He', - 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', - 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', - 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', - 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', - 'Cs', 'Ba', - 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb','Bi', 'Po', 'At', 'Rn', - 'Fr', 'Ra', - 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es']; -tm._elemNo = {}; - -;(function(proto) { - -// A user-available function - -proto.spin = function(TF) { - this.__Info.spin = TF; - this._spin(TF); -} - -proto._spin = function(TF) { - if (this._spinThread)clearTimeout(this._spinThread); - if (this.spinFPS == 0 || this.spinRateX == 0 && this.spinRateY == 0) - TF = false; - if (!TF) return; - var me = this; - var delay = 1000 / this.spinFPS; - if (!this._mouseDown) { - this._rotate(this.spinRateY, this.spinRateX); - this._draw(); - } - this._spinThread = setTimeout(function(){me._spin(true)}, delay); -} - -proto._initParams = function() { - this.zoom = this.__Info.defaultZoom || 100; - this.doSpin = this.__Info.spin || false; - this.center2D = [this._canvas.width/2, this._canvas.height/2, 0]; - this._getCenterAndRadius(); - this.rotation = new tm.M3(); - this.shadeAtoms = false; - this._setParams(); -} - -proto._setParams = function() { - this.bondWidth = this.__Info.bondWidth || 5; - this.zoomScaling = this.__Info.zoomScaling || 1.5; - this.pinchScaling = this.__Info.pinchScaling || 1; - this.mouseDragFactor = this.__Info.mouseDragFactor || 0.5; - this.touchDragFactor = this.__Info.touchDragFactor || 0.15; - this.multipleBondSpacing = this.__Info.multipleBondSpacing || 4; - this.spinRateX = this.__Info.spinRateX || 0; - this.spinRateY = this.__Info.spinRateY || 0; - this.spinFPS = this.__Info.spinFPS || 0; - var p = this.shadeAtoms; - this.shadeAtoms = this.__Info.shadeAtoms || false; - if (this.shadeAtoms && !p) - this._setAtomShades(); -} - -proto._setAtomShades = function() { - if (!this.atoms) - return; - for (var i = this.atoms.length; --i >= 0;) - this.atoms[i].color50 = this._getColor(this.atoms[i].color, 0.5); -} -proto._createCanvas = function(id, Info) { - Jmol._setObject(this, id, Info); - this._color = this._color.replace(/0x/,"#"); - var t = Jmol._getWrapper(this, true); - if (Jmol._document) { - Jmol._documentWrite(t); - this._createCanvas2d(false); - t = ""; - } else { - t += ''; - } - t += Jmol._getWrapper(this, false); - if (Info.addSelectionOptions) - t += Jmol._getGrabberOptions(this, ""); - if (Jmol._debugAlert && !Jmol._document) - alert(t); - this._code = Jmol._documentWrite(t); -}; - -proto._createCanvas2d = function(doReplace) { - var canvas = document.createElement( 'canvas' ); - var container = Jmol.$(this, "appletdiv"); - if (doReplace) { - container[0].removeChild(this._canvas); - Jmol._jsUnsetMouse(this._canvas); - } - var w = Math.round(container.width()); - var h = Math.round(container.height()); - canvas.applet = this; - this._canvas = canvas; - canvas.style.width = "100%"; - canvas.style.height = "100%"; - canvas.width = w; - canvas.height = h; // w and h used in setScreenDimension - canvas.id = this._id + "_canvas2d"; - container.append(canvas); - setTimeout(this._id+"._start()",10); -} - -proto._start = function() { - Jmol._jsSetMouse(this._canvas); - if (this._defaultModel) - Jmol._search(this, this._defaultModel, (this._readyScript ? this._readyScript : "")); - else if (this._src) - this._loadFile(this._src); - this._showInfo(true); - this._showInfo(false); -} - -proto._search = function(query, script){ - Jmol._search(this, query, script); -} - -proto._searchDatabase = function(query, database, script){ - this._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(this, database, query.split("?")[0]); - return; - } - var dm = database + query; - this._loadFile(dm, script); -} - -proto.__loadModel = function(mol) { - this._spin(false); - if (mol == "''")mol = this._mol; - if (!mol) { - alert("No model data."); - return; - } - this._parse(mol); - this._initParams(); - this._draw(); - this._showInfo(false); - if (this.doSpin) - this._spin(true); -}; - -proto._showInfo = function(tf) { - Jmol.$html(Jmol.$(this, "infoheaderspan"), this._infoHeader); - if (this._info) - Jmol.$html(Jmol.$(this, "infodiv"), this._info); - if ((!this._isInfoVisible) == (!tf)) - return; - this._isInfoVisible = tf; - Jmol.$setVisible(Jmol.$(this, "infotablediv"), tf); - Jmol.$setVisible(Jmol.$(this, "infoheaderdiv"), tf); - this._show(!tf); -} - -proto._show = function(tf) { - Jmol.$setVisible(Jmol.$(this, "appletdiv"), tf); - if (tf) - this._draw(); -} - -proto._resize = function() { - var s = "__resizeTimeout_" + this._id; - // only at end - if (Jmol[s]) - clearTimeout(Jmol[s]); - var me = this; - Jmol[s] = setTimeout(function() {me._draw();Jmol[s]=null}, 100); -} - -proto._canScript = function(script) {return true}; - -proto._script = function(cmd) { - var s = cmd.split(";"); - for (var i = 0; i < s.length; i++) { - cmd = s[i].trim(); - if (cmd == "image") { - window.open(this._canvas.toDataURL("image/png")); - } else if (cmd.indexOf("load ") == 0) { - this._loadFile(cmd.substring(5).trim()); - } else if (cmd.indexOf("spin ") == 0) { - this.spin(cmd.toLowerCase().indexOf("off") < 0); - } - } -} - -proto._loadFile = function(fileName){ - this._showInfo(false); - this._thisJmolModel = fileName; - var app = this; - Jmol._loadFileData(this, fileName, function(data){app.__loadModel(data)}); -} - -proto._processEvent = function(type, xym) { - switch(type) { - case 502: // mouse_up - case 503: // mouse_move - this._mouseDown = false; - default: - return; - case 501: // mouse_down - this._mouseX = xym[0]; - this._mouseY = xym[1]; - this._mouseDown = true; - return; - case 506: // mouse_drag - var dx = xym[0] - this._mouseX; - var dy = xym[1] - this._mouseY; - dx = (dx < 0 ? -1 : dx > 0 ? 1 : 0) - dy = (dy < 0 ? -1 : dy > 0 ? 1 : 0) - - switch (xym[2]) { - case 17: // left-shift - this._zoomBy(dy); - break; - case 24: // left-alt - this.center2D[0] += dx; - this.center2D[1] += dy; - break; - default: - this._rotate(dx, dy); - break; - } - this._mouseX = xym[0]; - this._mouseY = xym[1]; - break; - case -1: // mouse_scroll - this._zoomBy(xym[1]) - break; - } - this._draw(); -} - -proto._processGesture = function (touches) { - if (touches[0].length < 2) return; - var t1 = touches[0]; - var t2 = touches[1]; - var t10 = t1[0]; - var t11 = t1[t2.length - 1]; - var x10 = t10[0]; - var x11 = t11[0]; - var dx1 = x11 - x10; - var y10 = t10[1]; - var y11 = t11[1]; - var dy1 = y11 - y10; - var v1 = [dx1, dy1, 0]; - var d1 = tm._length(v1); - var t20 = t2[0]; - var t21 = t2[t2.length - 1]; - var x20 = t20[0]; - var x21 = t21[0]; - var dx2 = x21 - x20; - var y20 = t20[1]; - var y21 = t21[1]; - var dy2 = y21 - y20; - var v2 = [dx2, dy2, 0]; - var d2 = tm._length(v2); - if (d1 < 3 || d2 < 3) return; - tm._scale(v1, 1/d1); - tm._scale(v2, 1/d2); - var cos12 = tm._dot(v1,v2); - if (cos12 > 0.8) { - var deltaX = Math.round(x11 - t1[t1.length - 2][0]); - var deltaY = Math.round(y11 - t1[t1.length - 2][1]); - this.center2D[0] += deltaX; - this.center2D[1] += deltaY; - } else if (cos12 < -0.8) { - v1 = [x20 - x10, y20 - y10, 0] - v2 = [x21 - x11, y21 - y11, 0]; - var dx = tm._length(v2) - tm._length(v1); - this.zoom += (dx < 0 ? -1 : 1) * this.pinchScaling; - } - this._draw(); -} - -proto._zoomBy = function(dz) { - this.zoom += dz * this.zoomScaling; - if (this.zoom < 5) this.zoom = 5; - if (this.zoom > 500) this.zoom = 500; -} - -proto._getRotationScaling = function() { - return [1 / Math.max(this._canvas.width, 500) * this.mouseDragFactor * tm.deg_per_radian, - 1 / Math.max(this._canvas.height, 500) * this.mouseDragFactor * tm.deg_per_radian]; -} - -proto._rotate = function(dx, dy) { - var f = this._getRotationScaling(); - if (dy) { - tm._m3.rotX(dy * f[1]); - this.rotation.mul(tm._m3); - } - if (dx) { - tm._m3.rotY(dx * f[0]); - this.rotation.mul(tm._m3); - } -} - -proto._getCenterAndRadius = function() { - var p = this; - var size = Math.min(p._canvas.width, p._canvas.height); - var min = [999999, 999999, 999999]; - var max = [-999999, -999999, -999999]; - for (var i= p.atoms.length; --i >= 0;) - for (var j = 3; --j >= 0;) { - var v = p.atoms[i].xyz[j]; - if (v < min[j]) min[j]=v; - if (v > max[j]) max[j]=v; - } - var c = [0, 0, 0]; - for (var j = 3; --j >= 0;) - c[j] = (max[j] + min[j])/2; - var r = 0; - for (var i= p.atoms.length; --i >= 0;) { - var a = p.atoms[i]; - var d = tm._distance(a.xyz, c) + (a.elemNo == 1 ? 1 : 1.5);//a.radius; - if (d > r) - r = d; - } - this.center = c; - this.modelRadius = (r == 0 ? 10 : r); -} - -proto._setScreenCoords = function() { - var c = this.center; - var mat = this.rotation; - var sc = this.center2D; - var f = Math.min(this._canvas.width, this._canvas.height) / 2 / this.modelRadius * this.zoom / 100; - for (var i=this.atoms.length; --i >= 0;) { - var a = this.atoms[i]; - this._transform(a.xyz, a.sxyz, c, mat, f, sc); - a.srad = f * a.radius; - } - for (var i=this.bonds.length; --i >= 0;) { - var b = this.bonds[i]; - this._transform(b.xyz, b.sxyz, c, mat, f, sc); - this._transform(b.pts[0], b.spts[0], c, mat, f, sc); - this._transform(b.pts[1], b.spts[1], c, mat, f, sc); - } -} - -proto._transform = function(pt, spt, c, mat, f, sc) { - var a = tm._temp1; - var b = tm._temp2; - for (var i = 3; --i >= 0;) - a[i] = (pt[i] - c[i]) * f; - mat.transform(a, b); - b[1] = -b[1]; - b[2] = -b[2]; - for (var i = 3; --i >= 0;) - spt[i] = b[i] + sc[i]; -} - - -// adaptable --- - -proto._parse = function(data) { - // just MOL data for now - this._parseSDF(data); -} - -proto._parseSDF = function(sdf) { - this._mol = sdf; - if (!tm._elemNo["H"]) - for (var i = tm._elem.length; --i >= 0;) - tm._elemNo[tm._elem[i]] = i; - var lines = sdf.split("\n"); - var pt = 3; - var line = lines[pt++]; - this.nAtoms = parseFloat(line.substring(0, 3)); - this.nBonds = parseFloat(line.substring(3, 6)); - this.atoms = Array(this.nAtoms); - this.bonds = Array(this.nBonds); - this.elements = Array(this.nAtoms + this.nBonds) - var ept = 0; - var x, y, z; - for (var i = 0; i < this.nAtoms; i++) { - line = lines[pt++]; - x = parseFloat(line.substring(0, 10)); - y = parseFloat(line.substring(10, 20)); - z = parseFloat(line.substring(20, 30)); - var e = line.substring(31, 34).replace(/\s+/g, ''); - var elemNo = tm._elemNo[e] || 0; - var radius = (elemNo == 1 ? 0.23 : 0.35); - var color = tm._CPK[elemNo] || tm._CPK[0]; - this.elements[ept++] = this.atoms[i] = {type:0, elemNo: elemNo, xyz:[x, y, z], sxyz:[0, 0, 0], radius: radius, color: color, color50: color}; - } - for (var i = 0; i < this.nBonds; i++) { - line = lines[pt++] - var a1 = this.atoms[parseFloat(line.substring(0, 3)) - 1]; - var a2 = this.atoms[parseFloat(line.substring(3, 6)) - 1]; - var order = Math.abs(parseFloat(line.substring(6, 9))); - switch (order) { - case 4: // JmolAdapter.ORDER_AROMATIC; - case 5: // JmolAdapter.ORDER_PARTIAL12; - case 6: // JmolAdapter.ORDER_AROMATIC_SINGLE; - case 8: // JmolAdapter.ORDER_PARTIAL01; - order = 1; - break; - case 7: // JmolAdapter.ORDER_AROMATIC_DOUBLE; - order = 2; - break; - } - var xyz = tm._getPointAlong(a1.xyz, a2.xyz, 0.5); - var d = tm._distance(a1.xyz, xyz); - var p1 = (a1.radius < d ? tm._getPointAlong(a1.xyz, xyz, a1.radius/d) : [0, 0, 99999]); - var p2 = (a2.radius < d ? tm._getPointAlong(a2.xyz, xyz, a2.radius/d) : [0, 0, 99999]); - this.elements[ept++] = this.bonds[i] = {type:1, atoms: [a1, a2], xyz:xyz, pts:[p1,p2], sxyz:[0, 0, 0], spts:[[0,0,0],[0,0,0]], order: order, color: 0}; - } - //alert(this.atoms.length + " atoms " + this.bonds.length + " bonds") -} - -proto._getColor = function(c, f) { - if (c == "#FFFFFF") c = "#D0D0D0"; - var n = parseInt("0x" + c.substring(1), 16); - var r=(n >> 16) & 0xFF; - var g=(n >> 8) & 0xFF; - var b=(n) & 0xFF; - if (r != 255) - r += Math.floor((255 - r) * f); - if (g != 255) - g += Math.floor((255 - g) * f); - if (b != 255) - b += Math.floor((255 - b) * f); - var s = "000000" + ((r << 16) | (g << 8) | b).toString(16); - return "#"+s.substring(s.length - 6, s.length); -} - -proto._draw = function() { - if (!this.atoms)return; - this._setParams(); - this._setScreenCoords(); - var es = this.elements; - es.sort(tm._zorder); - var ctx=this._canvas.getContext("2d"); - ctx.fillStyle=this._color; - ctx.fillRect(0,0,this._canvas.width, this._canvas.height); - for (var i = es.length; --i >= 0;) { - var e = es[i]; - if (e.type == 0) - this._drawAtom(ctx, e); - else - this._drawBond(ctx, e); - } -} - -///////////////// drawing /////////////////// - - - -proto._drawAtom = function(ctx, a) { - ctx.beginPath(); - // context.fillStyle = "rgba(0, 0, 0, 1)"; - - if (this.shadeAtoms) { - var offset = a.srad / 4; - var grad = ctx.createRadialGradient(a.sxyz[0]-offset,a.sxyz[1]-offset, offset, a.sxyz[0],a.sxyz[1], a.srad); - grad.addColorStop(0.0, a.color50); - grad.addColorStop(1.0, (a.color == "#FFFFFF" ? "#D0D0D0" : a.color)); - ctx.fillStyle = grad; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - } else { - ctx.fillStyle = a.color; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - ctx.strokeStyle = "#000000"; - ctx.lineWidth = 1; - ctx.stroke(); - } -} - -proto._drawBond = function(ctx, b) { - if (b.pts[0][2] != 99999) - this._drawBondLines(ctx, b, b.spts[0], b.atoms[0].color); - if (b.pts[1][2] != 99999) - this._drawBondLines(ctx, b, b.spts[1], b.atoms[1].color); -} - -proto._drawBondLines = function(ctx, b, pt, ac) { - var t = tm._temp; - t.width = this.bondWidth; - t.color = (b.color ? b.color : ac); - if (b.order == 1) { - t.pt1 = pt; - t.pt2 = b.sxyz; - this._drawLine(ctx, t); - return; - } - t.pt1 = tm._temp1; - t.pt2 = tm._temp2; - t.pta = pt; - t.ptb = b.sxyz; - t.dx = t.ptb[0] - t.pta[0]; - t.dy = t.ptb[1] - t.pta[1]; - t.mag2d = Math.round(Math.sqrt(t.dx * t.dx + t.dy * t.dy)); - t.bondOrder = b.order; - this._resetAxisCoordinates(t); - while (t.bondOrder > 0) { - this._drawLine(ctx, t); - t.bondOrder--; - this._stepAxisCoordinates(t); - } -} - -proto._drawLine = function(ctx, t) { - ctx.beginPath(); - ctx.strokeStyle = t.color; - ctx.moveTo(t.pt1[0], t.pt1[1]); - ctx.lineTo(t.pt2[0], t.pt2[1]); - ctx.lineWidth = t.width; - ctx.stroke(); -} - -proto._resetAxisCoordinates = function(t) { - var space = t.mag2d >> 3; - if (this.multipleBondSpacing != 1) space *= this.multipleBondSpacing; - var step = t.width + space; - t.dxStep = Math.round(step * t.dy / t.mag2d); - t.dyStep = Math.round(step * -t.dx / t.mag2d); - t.pt1[0] = t.pta[0]; - t.pt1[1] = t.pta[1]; - t.pt2[0] = t.ptb[0]; - t.pt2[1] = t.ptb[1]; - var f = (t.bondOrder - 1); - t.pt1[0] -= Math.round(t.dxStep * f / 2); - t.pt1[1] -= Math.round(t.dyStep * f / 2); - t.pt2[0] -= Math.round(t.dxStep * f / 2); - t.pt2[1] -= Math.round(t.dyStep * f / 2); -} - -proto._stepAxisCoordinates = function(t) { - t.pt1[0] += t.dxStep; - t.pt1[1] += t.dyStep; - t.pt2[0] += t.dxStep; - t.pt2[1] += t.dyStep; -} - -})(tm.prototype) - -tm._distance = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) { - var dx = a[i] - b[i]; - d += dx * dx; - } - return Math.sqrt(d); -} - -tm._dot = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * b[i]; - return d; -} - -tm._setPt = function(a,b){ - for (var i = 3; --i >= 0;) - b[i] = a[i]; - return b; -} - -tm._scale = function(a, f){ - for (var i = 3; --i >= 0;) - a[i] *= f; -} - -tm._length = function(a){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * a[i]; - return Math.sqrt(d); -} - -tm._getPointAlong = function(a, b, f) { - return [(b[0] - a[0]) * f + a[0], - (b[1] - a[1]) * f + a[1], - (b[2] - a[2]) * f + a[2]]; -} - -tm._zorder = function(a, b) { - var x = a.sxyz[2]; - var y = b.sxyz[2]; - return (x < y ? -1 : x > y ? 1 : 0); -} - -tm.M3 = function() { - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = 0.0; - this.m21 = 0.0; - this.m22 = 1.0; -} - -tm.M3.prototype.set = function (m00, m01, m02, m10, m11, m12, m20, m21, m22) { - this.m00 = m00; - this.m01 = m01; - this.m02 = m02; - this.m10 = m10; - this.m11 = m11; - this.m12 = m12; - this.m20 = m20; - this.m21 = m21; - this.m22 = m22; -} - -tm.M3.prototype.transform = function(a, b) { - b[0] = this.m00 * a[0] + this.m01 * a[1] + this.m02 * a[2]; - b[1] = this.m10 * a[0] + this.m11 * a[1] + this.m12 * a[2]; - b[2] = this.m20 * a[0] + this.m21 * a[1] + this.m22 * a[2]; -} - -tm.M3.prototype.rotX = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = c; - this.m12 = -s; - this.m20 = 0.0; - this.m21 = s; - this.m22 = c; -} - -tm.M3.prototype.rotY = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = c; - this.m01 = 0.0; - this.m02 = s; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = -s; - this.m21 = 0.0; - this.m22 = c; -} - -tm.M3.prototype.mul = function(m) { - var m2 = this; - this.set(m.m00 * m2.m00 + m.m01 * m2.m10 + m.m02 * m2.m20, m.m00 * m2.m01 + m.m01 * m2.m11 + m.m02 * m2.m21, m.m00 * m2.m02 + m.m01 * m2.m12 + m.m02 * m2.m22, m.m10 * m2.m00 + m.m11 * m2.m10 + m.m12 * m2.m20, m.m10 * m2.m01 + m.m11 * m2.m11 + m.m12 * m2.m21, m.m10 * m2.m02 + m.m11 * m2.m12 + m.m12 * m2.m22, m.m20 * m2.m00 + m.m21 * m2.m10 + m.m22 * m2.m20, m.m20 * m2.m01 + m.m21 * m2.m11 + m.m22 * m2.m21, m.m20 * m2.m02 + m.m21 * m2.m12 + m.m22 * m2.m22); -} - -tm._pi2 = 2*Math.PI; -tm.deg_per_radian = 180 / Math.PI; -tm._z3 = [0,0,0]; -tm._temp1 = [0,0,0]; -tm._temp2 = [0,0,0]; -tm._temp = {}; -tm._m3 = new tm.M3(); - -})(Jmol._TMApplet); diff --git a/legacy/js/JSmol.full.nojq.js b/legacy/js/JSmol.full.nojq.js deleted file mode 100644 index 2820878..0000000 --- a/legacy/js/JSmol.full.nojq.js +++ /dev/null @@ -1,9972 +0,0 @@ -// JSmoljQueryExt.js -// 9/2/2013 7:43:12 AM BH Opera/Safari fix for binary file reading -// 3/11/2014 6:31:01 AM BH fix for MSIE not working locally - -;(function($) { - - function createXHR(isMSIE) { - try { - return (isMSIE ? new window.ActiveXObject( "Microsoft.XMLHTTP" ) : new window.XMLHttpRequest()); - } catch( e ) {} - } - - $.ajaxSettings.xhr = (window.ActiveXObject === undefined ? createXHR : - function() { - return (this.url == document.location || this.url.indexOf("http") == 0 || !this.isLocal) && // BH MSIE fix - /^(get|post|head|put|delete|options)$/i.test( this.type ) && - createXHR() || createXHR(1); - }); - - -// Bind script tag hack transport - $.ajaxTransport( "+script", function(s) { - - // This transport only deals with cross domain requests - // BH: No! This is not compatible with Chrome - if ( true || s.crossDomain ) { - - var script, - head = document.head || jQuery("head")[0] || document.documentElement; - - return { - - send: function( _, callback ) { - script = document.createElement("script"); - //script.async = true; - - if ( s.scriptCharset ) { - script.charset = s.scriptCharset; - } - - script.src = s.url; - - // Attach handlers for all browsers - script.onload = script.onreadystatechange = function( _, isAbort ) { - - if ( isAbort || !script.readyState || /loaded|complete/.test( script.readyState ) ) { - - // Handle memory leak in IE - script.onload = script.onreadystatechange = null; - // Remove the script - if ( script.parentNode ) { - script.parentNode.removeChild( script ); - } - - // Dereference the script - script = null; - - // Callback if not abort - if ( !isAbort ) { - callback( 200, "success" ); - } - } - }; - - // Circumvent IE6 bugs with base elements (#2709 and #4378) by prepending - // Use native DOM manipulation to avoid our domManip AJAX trickery - head.insertBefore( script, head.firstChild ); - }, - - abort: function() { - if ( script ) { - script.onload( undefined, true ); - } - } - }; - } -}); - - // incorporates jquery.iecors MSIE asynchronous cross-domain request for MSIE < 10 - - $.extend( $.support, { iecors: !!window.XDomainRequest }); - - if ($.support.iecors) { - // source: https://github.com/dkastner/jquery.iecors - // author: Derek Kastner dkastner@gmail.com http://dkastner.github.com - $.ajaxTransport(function(s) { - - return { - send: function( headers, complete ) { - // Note that xdr is not synchronous. - // This is only being used in JSmol for transport of java code packages. - var xdr = new window.XDomainRequest(); - xdr.onload = function() { - var headers = { 'Content-Type': xdr.contentType }; - complete(200, 'OK', { text: xdr.responseText }, headers); - }; - if ( s.xhrFields ) { - xdr.onerror = s.xhrFields.error; - xdr.ontimeout = s.xhrFields.timeout; - } - xdr.open( s.type, s.url ); - xdr.send( ( s.hasContent && s.data ) || null ); - }, - abort: function() { - xdr.abort(); - } - }; - }); - - } else { - - // adds support for synchronous binary file reading - - $.ajaxSetup({ - accepts: { binary: "text/plain; charset=x-user-defined" }, - responseFields: { binary: "response" } - }) - - - $.ajaxTransport('binary', function(s) { - - var callback; - return { - // synchronous or asynchronous binary transfer only - send: function( headers, complete ) { - var xhr = s.xhr(); - console.log("xhr.open binary async=" + s.async + " url=" + s.url); - xhr.open( s.type, s.url, s.async ); - var isOK = false; - try { - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - isOK = true; - } - } catch(e) { - // - } - try { - if (!isOK && xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch(e) { - // - } - if ( !s.crossDomain && !headers["X-Requested-With"] ) { - headers["X-Requested-With"] = "XMLHttpRequest"; - } - try { - for (var i in headers ) - xhr.setRequestHeader( i, headers[ i ] ); - } catch(_) {} - - xhr.send( ( s.hasContent && s.data ) || null ); - - // Listener - callback = function( _, isAbort ) { - - var - status = xhr.status, - statusText = "", - responseHeaders = xhr.getAllResponseHeaders(), - responses = {}, - xml; - - try { - - // Firefox throws exceptions when accessing properties - // of an xhr when a network error occured - // http://helpful.knobs-dials.com/index.php/Component_returned_failure_code:_0x80040111_(NS_ERROR_NOT_AVAILABLE) - // Was never called and is aborted or complete - if ( callback && ( xhr.readyState === 4 ) ) { - - // Only called once - callback = undefined; - - // When requesting binary data, IE6-9 will throw an exception - // on any attempt to access responseText (#11426) - try { - responses.text = (typeof xhr.responseText === "string" ? xhr.responseText : null); - } catch( _ ) { - } - try { - responses.binary = xhr.response; - } catch( _ ) { - } - - // Firefox throws an exception when accessing - // statusText for faulty cross-domain requests - try { - statusText = xhr.statusText; - } catch( _ ) { - // We normalize with Webkit giving an empty statusText - statusText = ""; - } - // Filter status for non standard behaviors - - // If the request is local and we have data: assume a success - // (success with no data won't get notified, that's the best we - // can do given current implementations) - if ( !status && s.isLocal && !s.crossDomain ) { - status = (responses.text ? 200 : 404); - // IE - #1450: sometimes returns 1223 when it should be 204 - } else if ( status === 1223 ) { - status = 204; - } - complete( status, statusText, responses, responseHeaders ); - } - } catch( e ) { - alert(e) - complete( -1, e ); - } - }; - - if ( !s.async ) { - // if we're in sync mode we fire the callback - callback(); - } else if ( xhr.readyState === 4 ) { - // (IE6 & IE7) if it's in cache and has been - // retrieved directly we need to fire the callback - setTimeout( callback ); - } else { - // Add to the list of active xhr callbacks - xhr.onreadystatechange = callback; - } - - }, - abort: function() {} - }; - }); - } -})( jQuery ); - -/* - * jQuery outside events - v1.1 - 3/16/2010 - * http://benalman.com/projects/jquery-outside-events-plugin/ - * - * Copyright (c) 2010 "Cowboy" Ben Alman - * Dual licensed under the MIT and GPL licenses. - * http://benalman.com/about/license/ - * - * Modified by Bob Hanson for JSmol-specific events and to add parameter reference to actual jQuery event. - * Used for closing the pop-up menu. - * - */ - -;(function($,doc,eventList,id){ - // was 'click dblclick mousemove mousedown mouseup mouseover mouseout change select submit keydown keypress keyup' - $.map( - eventList.split(' '), - function( event_name ) { jq_addOutsideEvent( event_name ); } - ); - jq_addOutsideEvent( 'focusin', 'focus' + id ); - jq_addOutsideEvent( 'focusout', 'blur' + id ); - function jq_addOutsideEvent( event_name, outside_event_name ) { - outside_event_name = outside_event_name || event_name + id; - var elems = $(), - event_namespaced = event_name + '.' + outside_event_name + '-special-event'; - $.event.special[ outside_event_name ] = { - setup: function(){ - elems = elems.add( this ); - if ( elems.length === 1 ) { - $(doc).bind( event_namespaced, handle_event ); - } - }, - teardown: function(){ - self.Jmol && Jmol._setMouseOwner(null); - elems = elems.not( this ); - if ( elems.length === 0 ) { - $(doc).unbind( event_namespaced ); - } - }, - add: function( handleObj ) { - var old_handler = handleObj.handler; - handleObj.handler = function( event, elem ) { - event.target = elem; - old_handler.apply( this, arguments ); - }; - } - }; - function handle_event( event ) { - $(elems).each(function(){ - self.Jmol && (outside_event_name.indexOf("mouseup") >= 0 || outside_event_name.indexOf("touchend") >= 0) && Jmol._setMouseOwner(null); - var elem = $(this); - if ( this !== event.target && !elem.has(event.target).length ) { - //BH: adds event to pass that along to our handler as well. - elem.triggerHandler( outside_event_name, [ event.target, event ] ); - } - }); - }; - }; -})(jQuery,document,"click mousemove mouseup touchmove touchend", "outjsmol"); -// JSmolCore.js -- Jmol core capability - -// allows Jmol applets to be created on a page with more flexibility and extendability -// provides an object-oriented interface for JSpecView and syncing of Jmol/JSpecView - -// see JSmolApi.js for public user-interface. All these are private functions - -// BH 2024.02.20 fixes dragging should not stop when mouse leaves applet -// BH 2024.02.07 adding binary types BCIF -// BH 2023.01.19 Jmol._allowKeyboardFocus = true; can be set to false if page jumping is a problem. -// BH 8/25/2022 fixes getFileData response "" from empty file returning "OK" instead of "" -// BH 8/15/2022 adds .lut for binary -// BH 6/23/2022 implements Jmol._lastAppletID via setMouseOwner -// BH 5/12/2022 adds setting file type option for drag drop -// BH 4/30/2019 fixes write xyz "https://...." -// BH 7/6/2017 2:22:07 AM adds BZ2 as binary -// BH 4/13/2017 11:23:05 PM adds "binary pmesh" .pmb extension -// BH 1/14/2017 6:28:07 AM adds &debugCore -// BH 10/20/2016 10:00:43 AM JmolTracker.php -// BH 9/19/2016 8:22:48 AM drag-drop broken for https (imageDrop.htm) -// BH 9/18/2016 btoa() does not work with UTF-8 data (set language es;write menu t.mnu) -// BH 8/26/2016 11:29:48 AM RCSB ligand -// BH 8/26/2016 11:29:48 AM generic fixProtocol for .gov/ to https -// BH 8/26/2016 6:56:31 AM chemapps.stolaf.edu exclusively https -// BH 8/25/2016 9:47:26 PM bug fix: NCI/CADD now requires "get3d=true" not "get3d=True" -// BH 7/31/2016 6:42:06 AM changes mouse wheel from -1 to 507 -// BH 6/27/2016 1:16:57 AM adds Jmol.playAudio(fname) -// BH 4/26/2016 4:16:07 PM adds Jmol.loadFileFromDialog(applet) -// BH 4/21/2016 9:25:39 AM adds [URL] button to file load option -// BH 4/20/2016 2:44:50 PM fixes async load problem with Safari -// BH 4/18/2016 10:25:08 PM adds preliminary =xxxx.mmtf reader -// BH 4/13/2016 9:12:31 PM url.indexOf("http://www.rcsb.org/pdb/files/") == 0 && url.indexOf("/ligand/") < 0 ? -// BH 4/11/2016 5:34:16 PM adds direct conversion to http://files.rcsb.org/view from http://www.rcsb.org/pdb/files/1xpb.pdb -// BH 4/3/2016 9:10:31 PM adding materialsproject.org for AJAX. -// BH 3/23/2016 1:21:39 PM adding http://files.rcsb.org/view/%FILE.pdb as default RCSB site for "=" - -// BH 2/29/2016 3:59:55 PM broken cursor_wait image path when Info.j2sPath is not "j2s" -// BH 2/19/2016 10:32:18 AM typo fixed for makeLiveImage -// BH 2/14/2016 12:31:02 PM fixed local reader not disappearing after script call -// BH 2/14/2016 12:30:41 PM Info.appletLoadingImage: "j2s/img/JSmol_spinner.gif", - // can be set to "none" or some other image; see Jmol._hideLoadingSpinner(applet) - // implemented only for JSmolApplet, not others -// BH 2/14/2016 12:27:09 PM Jmol.setCursor -// BH 2/14/2016 6:48:33 AM _setCursor() and cursor_wait http://ajaxload.info/ -// BH 1/15/2016 4:23:14 PM adding Info.makeLiveImage -// BH 12/30/2015 8:18:42 PM adding AMS call to database list; allowing for ?ALLOWSORIGIN? to override settings here -// BH 12/17/2015 4:43:05 PM adding Jmol._requestRepaint to allow for MSIE9 not having requestAnimationFrame -// BH 12/16/2015 3:01:06 PM adding $.ajaxSetup({ mimeType: "text/plain" }); -// BH 12/14/2015 6:42:03 PM adding check for MS Edge browser, which does not support dataURI -// BH 12/2/2015 1:18:15 PM adding .dcd as binary file type -// BH 12/1/2015 10:05:55 AM loading identical HTML5 page after Java page causes bad NPObject error -// BH 10/26/2015 12:47:16 PM adding two rcsb sites for direct access -// BH 10/23/2015 9:20:39 PM minor coding adjustment -// BH 10/13/2015 9:32:08 PM adding Jmol.__$ as jquery object used -// BH 15/09/2015 18:06:39 fixing mouse check for swingjs-ui since SVG element className is not a string -// BH 8/12/2015 11:43:52 PM adding isHttps2Http forcing call to server proxy -// BH 8/9/2015 6:33:33 PM correcting bug in load ASYNC for x-domain access -// BH 7/7/2015 1:42:31 PM Jmol._persistentMenu -// BH 6/29/2015 10:14:47 AM adds Jmol.$getSize(obj) -// BH 5/30/2015 9:33:12 AM adds class swingjs-ui to ignore -// BH 5/9/2015 3:38:52 PM adds data-ignoreMouse attribute for JTextField -// BH 3/30/2015 9:46:53 PM adds JSAppletPanel for ready callback -// BH 12/6/2014 3:32:54 PM Jmol.setAppletCss() broken -// BH 9/13/2014 2:15:51 PM embedded JSME loads from SEARCH when Jmol should -// BH 8/14/2014 2:52:38 PM drag-drop cache should not be cleared if SPT file is dropped -// BH 8/5/2014 6:39:54 AM unnecessary messages about binary for PDB finally removed -// BH 8/4/2014 5:30:00 AM automatically switch to no document after page loading -// BH 8/2/2014 5:22:40 PM drag-drop broken in JSmol/HTML5 -// BH 7/23/2014 5:34:08 PM setting a parameter such as readyFunction to null stops file loading -// BH 7/3/2014 12:30:28 AM lost drag-drop of models -// BH 7/2/2014 4:47:55 AM adding pdbe.org to direct database calls -// BH 5/30/2014 7:20:07 AM better dragging for console and menu -// BH 4/27/2014 6:31:52 PM allows _USE=SIGNED HTML5 as well as _USE=JAVA HTML5 -// BH 3/8/2014 5:50:51 PM adds support for dataURI download in FF and Chrome -// BH 3/8/2014 8:43:10 AM moves PubChem access to https -// BH 3/4/2014 8:40:15 PM adds Jmol.Cache for JSV/Jmol sharing files -// BH 2/10/2014 10:07:14 AM added Info.z and Info.zIndexBase -// BH 2/9/2014 9:56:06 PM updated JSmolCore.js with option to extend Viewer with code PRIOR to loading Viewer classes -// BH 2/6/2014 8:46:25 AM disabled Jmol._tracker for localhost and 127.x.x.x -// BH 1/29/2014 8:02:23 AM Jmol.View and Info.viewSet -// BH 1/21/2014 12:06:59 PM adding Jmol.Info.cacheFiles (applet, true/false) and applet._cacheFiles and Jmol._fileCache -// BH 1/13/2014 2:12:38 PM adding "http://www.nmrdb.org/tools/jmol/predict.php":"%URL", to _DirectDatabaseCalls -// BH 12/21/2013 6:38:35 PM applet sync broken -// BH 12/6/2013 6:18:32 PM cover.htm and coverImage fix -// BH 12/4/2013 7:44:26 PM fix for JME independent search box -// BH 12/3/2013 6:30:08 AM fix for ready function returning Boolean instead of boolean in HTML5 version -// BH 11/30/2013 10:31:37 AM added type:"GET" for jQuery.ajax() requests instead of using defaults -// BH 11/30/2013 10:31:37 AM added cache:true for jQuery.ajax() requests; can override with cache:"NO", not cache:false -// BH 11/28/2013 11:09:27 AM added Jmol._alertNoBinary:true -// BH 11/26/2013 8:19:55 PM fix !xxxx search commmand entry and stop MSIE from duplicating command -// BH 11/25/2013 7:38:31 AM adds Jmol._tracker: option for GoogleAnalytics tracking -// BH 11/25/2013 7:39:03 AM adds URL options _J2S= _JAR= _USE= -// BH 11/23/2013 10:51:37 PM adds JNLP support for local applet -// BH 11/2/2013 12:05:11 PM JSmolJSME fixes; https access fixed -// BH 10/31/2013 7:50:06 PM Jmol.Dialog as SwingController; Jmol._mouseOwner added -// BH 10/19/2013 7:05:04 AM adding Jmol._ajaxCall for Error Contacting Server; database POST method enabled -// BH 10/17/2013 1:40:51 PM adding javajs/swing and Jmol.Dialog -// BH 9/30/2013 6:42:24 PM: pdb.gz switch pdb should only be for www.rcsb.org -// BH 9/17/2013 10:17:51 AM: asynchronous file reading and saving -// BH 8/16/2013 12:02:20 PM: JSmoljQueryExt.js pulled out -// BH 8/16/2013 12:02:20 PM: Jmol._touching used properly - -// BH 3/22/2013 5:53:02 PM: Adds noscript option, JSmol.min.core.js -// BH 1/17/2013 5:20:44 PM: Fixed problem with console not getting initial position if no first click -// 1/13/2013 BH: Fixed MSIE not-reading-local-files problem. -// 11/28/2012 BH: Fixed MacOS Safari binary ArrayBuffer problem -// 11/21/2012 BH: restructuring of files as JS... instead of J... -// 11/20/2012 BH: MSIE9 cannot do a synchronous file load cross-domain. See Jmol._getFileData -// 11/4/2012 BH: RCSB REST format change "" to "" -// 9/13/2012 BH: JmolCore.js changes for JSmol doAjax() method -- _3ata() -// 6/12/2012 BH: JmolApi.js: adds Jmol.setInfo(applet, info, isShown) -- third parameter optional -// 6/12/2012 BH: JmolApi.js: adds Jmol.getInfo(applet) -// 6/12/2012 BH: JmolApplet.js: Fixes for MSIE 8 -// 6/5/2012 BH: fixes problem with Jmol "javascript" command not working and getPropertyAsArray not working -// 6/4/2012 BH: corrects problem with MSIE requiring mouse-hover to activate applet -// 5/31/2012 BH: added JSpecView interface and api -- see JmolJSV.js -// also changed "jmolJarPath" to just "jarPath" -// jmolJarFile->jarFile, jmolIsSigned->isSigned, jmolReadyFunction->readyFunction -// also corrects a double-loading issue -// 5/14/2012 BH: added AJAX queue for ChemDoodle option with multiple canvases -// 8/12/2012 BH: adds support for MSIE xdr cross-domain request (jQuery.iecors.js) - - // BH 4/25 -- added text option. setAppletCss(null, "style=\"xxxx\"") - // note that since you must add the style keyword, this can be used to add any attribute to these tags, not just css. - -// required/optional libraries (preferably in the following order): - -// jquery/jquery.js -- at least jQuery.1.9 -// js/JSmoljQueryext.js -- required for binary file transfer; otherwise standard jQuery should be OK -// js/JSmolCore.js -- required -// js/j2sjmol.js -- required -// js/JSmol.js -- required -// js/JSmolApplet.js -- required; internal functions for _Applet and _Image; must be after JSmolCore -// js/JSmolControls.js -- optional; internal functions for buttons, links, menus, etc.; must be after JSmolCore -// js/JSmolConsole.js -- optional; for the pop-up console -// js/JSmolApi.js -- required; all user functions; must be after JSmolCore -// js/JSmolTHREE.js -- optional; WebGL library required for JSmolGLmol.js -// js/JSmolGLmol.js -- optional; WebGL version of JSmol. -// js/JSmolJME.js -- optional; JSME (2D editor) -// jsme/jsme/jsme.nocache.js -- required for JSME -// js/JSmolMenu.js -- optional; required for menuing in JSV -// js/JSmolJSV.js -- optional; for creating and interacting with a JSpecView applet - -// most of these will be loaded automatically, and for most installations, all you need is JSmol.min.js - - -// Allows Jmol-like objects to be displayed on Java-challenged (iPad/iPhone) -// or applet-challenged (Android/iPhone) platforms, with automatic switching to - -// For your installation, you should consider putting JmolData.jar and jsmol.php -// on your own server. Nothing more than these two files is needed on the server, and this -// allows more options for MSIE and Chrome when working with cross-domain files (such as RCSB or pubChem) - -// The NCI and RCSB databases are accessed via direct AJAX if available (xhr2/xdr). - - -if(typeof(jQuery)=="undefined") alert ("Note -- JSmoljQuery is required for JSmol, but it's not defined.") - -// An example of how to extend Jmol with code PRIOR to JSmolCore.js or JSmol.min.js follows: -// -// -// Jmol = { -// z:3000, -// extend: function(what, obj) {if (what == "viewer") { obj._testing = true } } -// } - -self.Jmol || (Jmol = {}); - -if (!Jmol._version) -Jmol = (function(document) { - var z=Jmol.z || 9000; - var getZOrders = function(z) { - return { - rear:z++, - header:z++, - main:z++, - image:z++, - front:z++, - fileOpener:z++, - coverImage:z++, - dialog:z++, // could be several of these, JSV only - menu:z+90000, // way front - console:z+91000, // even more front - consoleImage:z+91001, // bit more front; increments - monitorZIndex:z+99999 // way way front - } - }; - var j = { - _version: "$Date: 2022-06-24 05:54:49 -0500 (Fri, 24 Jun 2022) $", // svn.keywords:lastUpdated - _alertNoBinary: true, - // this url is used to Google Analytics tracking of Jmol use. You may remove it or modify it if you wish. - _allowedJmolSize: [25, 2048, 300], // min, max, default (pixels) - /* By setting the Jmol.allowedJmolSize[] variable in the webpage - before calling Jmol.getApplet(), limits for applet size can be overriden. - 2048 standard for GeoWall (http://geowall.geo.lsa.umich.edu/home.html) - */ - _allowKeyboardFocus: true, // set false on page if mouse moves and clicks cause too much scrolling of window - _appletCssClass: "", - _appletCssText: "", - _fileCache: null, // enabled by Jmol.setFileCaching(applet, true/false) - _jarFile: null, // can be set in URL using _JAR= - _j2sPath: null, // can be set in URL using _J2S= - _use: null, // can be set in URL using _USE= - _j2sLoadMonitorOpacity: 90, // initial opacity for j2s load monitor message - _applets: {}, - _asynchronous: true, - _ajaxQueue: [], - _persistentMenu: false, - _getZOrders: getZOrders, - _z:getZOrders(z), - _debugCode: true, // set false in process of minimization - _debugCore: false, // set true using URL &debugCore - db: { - _databasePrefixes: "$=:", - _fileLoadScript: ";if (_loadScript = '' && defaultLoadScript == '' && _filetype == 'Pdb') { select protein or nucleic;cartoons Only;color structure; select * };", - _nciLoadScript: ";n = ({molecule=1}.length < {molecule=2}.length ? 2 : 1); select molecule=n;display selected;center selected;", - _pubChemLoadScript: "", - _DirectDatabaseCalls:{ - // these sites are known to implement access-control-allow-origin * - // null here means no conversion necessary - "cactus.nci.nih.gov": null, - ".x3dna.org": null, - "rruff.geo.arizona.edu": null, - ".rcsb.org": null, - "chemapps.stolaf.edu/jmol/jsmol/": null, - "ftp.wwpdb.org": null, - "pdbe.org": null, - "materialsproject.org": null, - ".ebi.ac.uk": null, - "pubchem.ncbi.nlm.nih.gov":null, - "www.nmrdb.org/tools/jmol/predict.php":null, - "$": "https://cactus.nci.nih.gov/chemical/structure/%FILENCI/file?format=sdf&get3d=True", - "$$": "https://cactus.nci.nih.gov/chemical/structure/%FILENCI/file?format=sdf", - "=": "https://files.rcsb.org/download/%FILE.pdb", - "*": "https://www.ebi.ac.uk/pdbe/entry-files/download/%FILE.cif", - "==": "https://files.rcsb.org/ligands/download/%FILE.cif", - ":": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/%FILE/SDF?record_type=3d" - }, - _restQueryUrl: "http://www.rcsb.org/pdb/rest/search", - _restQueryXml: "org.pdb.query.simple.AdvancedKeywordQueryText SearchQUERY", - _restReportUrl: "http://www.pdb.org/pdb/rest/customReport?pdbids=IDLIST&customReportColumns=structureId,structureTitle" - }, - _debugAlert: false, - _document: document, - _isXHTML: false, - _lastAppletID: null, - _mousePageX: null, - _mouseOwner: null, - _serverUrl: "https://your.server.here/jsmol.php", - _syncId: ("" + Math.random()).substring(3), - _touching: false, - _XhtmlElement: null, - _XhtmlAppendChild: false - } - - var ref = document.location.href.toLowerCase(); - j._debugCore = (ref.indexOf("j2sdebugcore") >= 0); - // j._debugCode is set by the JmolDebugOff.js script fragment - j._httpProto = (ref.indexOf("https") == 0 ? "https://" : "http://"); - j._isFile = (ref.indexOf("file:") == 0); - if (j._isFile) // ensure no attempt to read XML in local request: - $.ajaxSetup({ mimeType: "text/plain" }); - j._ajaxTestSite = j._httpProto + "google.com"; - var isLocal = (j._isFile || ref.indexOf("http://localhost") == 0 || ref.indexOf("http://127.") == 0); - j._tracker = (!isLocal && 'https://chemapps.stolaf.edu/jmol/JmolTracker.php?id=UA-45940799-1'); - - j._isChrome = (navigator.userAgent.toLowerCase().indexOf("chrome") >= 0); - j._isSafari = (!j._isChrome && navigator.userAgent.toLowerCase().indexOf("safari") >= 0); - j._isMsie = (window.ActiveXObject !== undefined); - j._isEdge = (navigator.userAgent.indexOf("Edge/") >= 0); - j._useDataURI = /*!j._isSafari && */ !j._isMsie && !j._isEdge; // safari may be OK here -- untested - - window.requestAnimationFrame || (window.requestAnimationFrame = window.setTimeout); - for(var i in Jmol) j[i] = Jmol[i]; // allows pre-definition - return j; -})(document, Jmol); - - -(function (Jmol, $) { - - Jmol.clazzAlert = function(msg) { - //TODO - } - Jmol.__$ = $; // local jQuery object -- important if any other module needs to access it (JSmolMenu, for example) - -// this library is organized into the following sections: - - // jQuery interface - // protected variables - // feature detection - // AJAX-related core functionality - // applet start-up functionality - // misc core functionality - // mouse events - - - ////////////////////// jQuery interface /////////////////////// - - // hooks to jQuery -- if you have a different AJAX tool, feel free to adapt. - // There should be no other references to jQuery in all the JSmol libraries. - - // automatically switch to returning HTML after the page is loaded - $(document).ready(function(){ Jmol._document = null }); - - Jmol.$ = function(objectOrId, subdiv) { - // if a subdiv, then return $("#objectOrId._id_subdiv") - // or if no subdiv, then just $(objectOrId) - if (objectOrId == null)alert (subdiv + arguments.callee.caller.toString()); - return $(subdiv ? "#" + objectOrId._id + "_" + subdiv : objectOrId); - } - - Jmol._$ = function(id) { - // either the object or $("#" + id) - return (typeof id == "string" ? $("#" + id) : id); - } - - /// special functions: - - Jmol.$ajax = function(info) { - Jmol._ajaxCall = info.url; - info.cache = (info.cache != "NO"); - info.url = Jmol._fixProtocol(info.url); - // don't let jQuery add $_=... to URL unless we - // use cache:"NO"; other packages might use $.ajaxSetup() to set this to cache:false - return $.ajax(info); - } - - Jmol._fixProtocol = function(url) { - if (url.indexOf("get3d=True") >= 0) - url = url.replace(/get3d\=True/, "get3d=true"); // NCI/CADD change 08/2016 - return ( - url.indexOf("http://www.rcsb.org/pdb/files/") == 0 && url.indexOf("/ligand/") < 0 ? - "http://files.rcsb.org/view/" + url.substring(30).replace(/\.gz/,"") - : url.indexOf("http://") == 0 && ( - Jmol._httpProto == "https://" - || url.indexOf(".gov/") > 0 - || url.indexOf("http://www.materialsproject") == 0) - ? "https" + url.substring(4) : url); - } - - Jmol._getNCIInfo = function(identifier, what, fCallback) { - return Jmol._getFileData("https://cactus.nci.nih.gov/chemical/structure/"+identifier +"/" + (what == "name" ? "names" : what)); - } - - Jmol.$appEvent = function(app, subdiv, evt, f) { - var o = Jmol.$(app, subdiv); - o.off(evt) && f && o.on(evt, f); - } - - Jmol.$resize = function (f) { - return $(window).resize(f); - } - - //// full identifier expected (could be "body", for example): - - Jmol.$after = function (what, s) { - return $(what).after(s); - } - - Jmol.$append = function (what, s) { - return $(what).append(s); - } - - Jmol.$bind = function(what, list, f) { - return (f ? $(what).bind(list, f) : $(what).unbind(list)); - } - - Jmol.$closest = function(what, d) { - return $(what).closest(d); - } - - Jmol.$get = function(what, i) { - return $(what).get(i); - } - - // element id expected - - Jmol.$documentOff = function(evt, id) { - return $(document).off(evt, "#" + id); - } - - Jmol.$documentOn = function(evt, id, f) { - return $(document).on(evt, "#" + id, f); - } - - Jmol.$getAncestorDiv = function(id, className) { - return $("div." + className + ":has(#" + id + ")")[0]; - } - - Jmol.$supportsIECrossDomainScripting = function() { - return $.support.iecors; - } - - //// element id or jQuery object expected: - - Jmol.$attr = function (id, a, val) { - return Jmol._$(id).attr(a, val); - } - - Jmol.$css = function(id, style) { - return Jmol._$(id).css(style); - } - - Jmol.$find = function(id, d) { - return Jmol._$(id).find(d); - } - - Jmol.$focus = function(id) { - return Jmol._$(id).focus(); - } - - Jmol.$html = function(id, html) { - return Jmol._$(id).html(html); - } - - Jmol.$offset = function(id) { - return Jmol._$(id).offset(); - } - - Jmol.$windowOn = function(evt, f) { - return $(window).on(evt, f); - } - - Jmol.$prop = function(id, p, val) { - var o = Jmol._$(id); - return (arguments.length == 3 ? o.prop(p, val) : o.prop(p)); - } - - Jmol.$remove = function(id) { - return Jmol._$(id).remove(); - } - - Jmol.$scrollTo = function (id, n) { - var o = Jmol._$(id); - return o.scrollTop(n < 0 ? o[0].scrollHeight : n); - } - - Jmol.$setEnabled = function(id, b) { - return Jmol._$(id).attr("disabled", b ? null : "disabled"); - } - - Jmol.$getSize = function(id) { - var o = Jmol._$(id); - return [ o.width(), o.height() ] - } - - Jmol.$setSize = function(id, w, h) { - return Jmol._$(id).width(w).height(h); - } - - Jmol.$is = function(id, test) { // e.g. :visible - return Jmol._$(id).is(test); - } - - Jmol.$setVisible = function(id, b) { - var o = Jmol._$(id); - return (b ? o.show() : o.hide()); - } - - Jmol.$submit = function(id) { - return Jmol._$(id).submit(); - } - - Jmol.$val = function (id, v) { - var o = Jmol._$(id); - return (arguments.length == 1 ? o.val() : o.val(v)); - } - - ////////////// protected variables /////////// - - - Jmol._clearVars = function() { - // only on page closing -- appears to improve garbage collection - - delete jQuery; - delete $; - delete Jmol; - delete SwingController; - delete J; - delete JM; - delete JS; - delete JSV; - delete JU; - delete JV; - delete java; - delete javajs; - delete Clazz; - delete c$; // used in p0p; could be gotten rid of - } - - ////////////// feature detection /////////////// - - Jmol.featureDetection = (function(document, window) { - - var features = {}; - features.ua = navigator.userAgent.toLowerCase() - - features.os = (function(){ - var osList = ["linux","unix","mac","win"] - var i = osList.length; - - while (i--){ - if (features.ua.indexOf(osList[i])!=-1) return osList[i] - } - return "unknown"; - })(); - - features.browser = function(){ - var ua = features.ua; - var browserList = ["konqueror","webkit","omniweb","opera","webtv","icab","msie","mozilla"]; - for (var i = 0; i < browserList.length; i++) - if (ua.indexOf(browserList[i])>=0) - return browserList[i]; - return "unknown"; - } - features.browserName = features.browser(); - features.browserVersion= parseFloat(features.ua.substring(features.ua.indexOf(features.browserName)+features.browserName.length+1)); - features.supportsXhr2 = function() {return ($.support.cors || $.support.iecors)} - features.allowDestroy = (features.browserName != "msie"); - features.allowHTML5 = (features.browserName != "msie" || navigator.appVersion.indexOf("MSIE 8") < 0); - features.getDefaultLanguage = function() { - return navigator.language || navigator.userLanguage || "en-US"; - }; - - features._webGLtest = 0; - - features.supportsWebGL = function() { - if (!Jmol.featureDetection._webGLtest) { - var canvas; - Jmol.featureDetection._webGLtest = ( - window.WebGLRenderingContext - && ((canvas = document.createElement("canvas")).getContext("webgl") - || canvas.getContext("experimental-webgl")) ? 1 : -1); - } - return (Jmol.featureDetection._webGLtest > 0); - }; - - features.supportsLocalization = function() { - // - var metas = document.getElementsByTagName('meta'); - for (var i= metas.length; --i >= 0;) - if (metas[i].outerHTML.toLowerCase().indexOf("utf-8") >= 0) return true; - return false; - }; - - features.supportsJava = function() { - if (!Jmol.featureDetection._javaEnabled) { - if (Jmol._isMsie) { - if (!navigator.javaEnabled()) { - Jmol.featureDetection._javaEnabled = -1; - } else { - //more likely -- would take huge testing - Jmol.featureDetection._javaEnabled = 1; - } - } else { - Jmol.featureDetection._javaEnabled = (navigator.javaEnabled() && (!navigator.mimeTypes || navigator.mimeTypes["application/x-java-applet"]) ? 1 : -1); - } - } - return (Jmol.featureDetection._javaEnabled > 0); - }; - - features.compliantBrowser = function() { - var a = !!document.getElementById; - var os = features.os; - // known exceptions (old browsers): - if (features.browserName == "opera" && features.browserVersion <= 7.54 && os == "mac" - || features.browserName == "webkit" && features.browserVersion < 125.12 - || features.browserName == "msie" && os == "mac" - || features.browserName == "konqueror" && features.browserVersion <= 3.3 - ) a = false; - return a; - } - - features.isFullyCompliant = function() { - return features.compliantBrowser() && features.supportsJava(); - } - - features.useIEObject = (features.os == "win" && features.browserName == "msie" && features.browserVersion >= 5.5); - features.useHtml4Object = (features.browserName == "mozilla" && features.browserVersion >= 5) || - (features.browserName == "opera" && features.browserVersion >= 8) || - (features.browserName == "webkit"/* && features.browserVersion >= 412.2 && features.browserVersion < 500*/); // 500 is a guess; required for 536.3 - - features.hasFileReader = (window.File && window.FileReader); - - return features; - -})(document, window); - - - ////////////// AJAX-related core functionality ////////////// - - Jmol._ajax = function(info) { - if (!info.async) { - return Jmol.$ajax(info).responseText; - } - Jmol._ajaxQueue.push(info) - if (Jmol._ajaxQueue.length == 1) - Jmol._ajaxDone() - } - Jmol._ajaxDone = function() { - var info = Jmol._ajaxQueue.shift(); - info && Jmol.$ajax(info); - } - - Jmol._grabberOptions = [ - ["$", "NCI(small molecules)"], - [":", "PubChem(small molecules)"], - ["=", "RCSB(macromolecules)"], - ["*", "PDBe(macromolecules)"] - ]; - - Jmol._getGrabberOptions = function(applet) { - // feel free to adjust this look to anything you want - if (Jmol._grabberOptions.length == 0) - return "" - - - var s = ''; - var b = '' - if (Jmol._grabberOptions.length == 1) { - s = '' + s + ''; - b = '' + b; - } else { - s += '
' - } - s += '' + b).replace(/ID/g, applet._id); - return '
' + s; - } - - Jmol._getScriptForDatabase = function(database) { - return (database == "$" ? Jmol.db._nciLoadScript : database == ":" ? Jmol.db._pubChemLoadScript : Jmol.db._fileLoadScript); - } - - // 1BLUSTRUCTURE OF THE 2[4FE-4S] FERREDOXIN FROM CHROMATIUM VINOSUM3EUNCrystal structure of the 2[4Fe-4S] C57A ferredoxin variant from allochromatium vinosum - - Jmol._setInfo = function(applet, database, data) { - var info = []; - var header = ""; - if (data.indexOf("ERROR") == 0) - header = data; - else - switch (database) { - case "=": - var S = data.split(""); - var info = [""]; - for (var i = 1; i < S.length; i++) { - info.push(""); - info.push(""); - } - info.push("
" + S[i].substring(0, 4) + "" + S[i].split("Title>")[1].split("
"); - header = (S.length - 1) + " matches"; - break; - case "$": // NCI - case ":": // pubChem - break; - default: - return; - } - applet._infoHeader = header; - applet._info = info.join(""); - applet._showInfo(true); - } - - Jmol._loadSuccess = function(a, fSuccess) { - if (!fSuccess) - return; - Jmol._ajaxDone(); - fSuccess(a); - } - - Jmol._loadError = function(fError){ - Jmol._ajaxDone(); - Jmol.say("Error connecting to server: " + Jmol._ajaxCall); - null!=fError&&fError() - } - - Jmol._isDatabaseCall = function(query) { - return (Jmol.db._databasePrefixes.indexOf(query.substring(0, 1)) >= 0); - } - - Jmol._getDirectDatabaseCall = function(query, checkXhr2) { - if (checkXhr2 && !Jmol.featureDetection.supportsXhr2()) - return query; - var pt = 2; - var db = query.substring(0,pt) - var call = Jmol.db._DirectDatabaseCalls[db] || Jmol.db._DirectDatabaseCalls[db = query.substring(0,--pt)]; - if (call) { - // one of the special set :, =, $, == - if (db == ":") { - // PubChem - var ql = query.toLowerCase(); - if (!isNaN(parseInt(query.substring(1)))) { - query = "cid/" + query.substring(1); - } else if (ql.indexOf(":smiles:") == 0) { - call += "?POST?smiles=" + query.substring(8); - query = "smiles"; - } else if (ql.indexOf(":cid:") == 0) { - query = "cid/" + query.substring(5); - } else { - if (ql.indexOf(":name:") == 0) - query = query.substring(5); - else if (ql.indexOf(":cas:") == 0) - query = query.substring(4); - query = "name/" + encodeURIComponent(query.substring(pt)); - } - } else { - query = encodeURIComponent(query.substring(pt)); - } - if (query.indexOf(".mmtf") >= 0) { - query = "https://mmtf.rcsb.org/v1.0/full/" + query.replace(/\.mmtf/, ""); - } else if (call.indexOf("FILENCI") >= 0) { - query = query.replace(/\%2F/g, "/"); - query = call.replace(/\%FILENCI/, query); - } else { - query = call.replace(/\%FILE/, query); - } - } - return query; - } - - Jmol._getRawDataFromServer = function(database,query,fSuccess,fError,asBase64,noScript){ - // note that this method is now only enabled for "_" - // server-side processing of database queries was too slow and only useful for - // the IMAGE option, which has been abandoned. - var s = - "?call=getRawDataFromDatabase&database=" + database + (query.indexOf("?POST?") >= 0 ? "?POST?" : "") - + "&query=" + encodeURIComponent(query) - + (asBase64 ? "&encoding=base64" : "") - + (noScript ? "" : "&script=" + encodeURIComponent(Jmol._getScriptForDatabase(database))); - return Jmol._contactServer(s, fSuccess, fError); - } - - Jmol._checkFileName = function(applet, fileName, isRawRet) { - if (Jmol._isDatabaseCall(fileName)) { - if (isRawRet) - Jmol._setQueryTerm(applet, fileName); - fileName = Jmol._getDirectDatabaseCall(fileName, true); - if (Jmol._isDatabaseCall(fileName)) { - // xhr2 not supported (MSIE) - fileName = Jmol._getDirectDatabaseCall(fileName, false); - isRawRet && (isRawRet[0] = true); - } - } - return fileName; - } - - Jmol._checkCache = function(applet, fileName, fSuccess) { - if (applet._cacheFiles && Jmol._fileCache && !fileName.endsWith(".js")) { - var data = Jmol._fileCache[fileName]; - if (data) { - System.out.println("using " + data.length + " bytes of cached data for " + fileName); - fSuccess(data); - return null; - } else { - fSuccess = function(fileName, data) { fSuccess(Jmol._fileCache[fileName] = data) }; - } - } - return fSuccess; - } - - Jmol.playAudio = function(filePath) { - Jmol.playAudio(null, filePath); - } - - Jmol.playAudio = function(applet, params) { - - var get = (params.get ? function(key){return params.get(key)} : null); - var put = (params.put ? function(key,val){return params.put(key,val)} : null); - var filePath = (get ? get("audioFile") : params); - var jmolAudio = get && get("audioPlayer"); - var audio = document.createElement("audio"); - put && put("audioElement", audio); - var callback = null; - if (jmolAudio) { - callback = function(type){jmolAudio.processUpdate(type)}; - jmolAudio.myClip = { - open: function() {callback("open")}, - start: function() { audio.play(); callback("start")}, - loop: function(n) { audio.loop = (n != 0); }, - stop: function() { audio.pause(); }, - close: function() { callback("close") }, - setMicrosecondPosition: function(us) { audio.currentTime = us / 1e6; } - }; - } - audio.controls = "true"; - audio.src = filePath; - if (get && get("loop")) - audio.loop = "true"; - if (callback) { - audio.addEventListener("pause", function() { - callback("pause"); - }); - audio.addEventListener("play", function() { - callback("play"); - }); - audio.addEventListener("playing", function() { - callback("playing"); - }); - audio.addEventListener("ended", function() { - callback("ended"); - }); - callback("open") - } - } - - Jmol._loadFileData = function(applet, fileName, fSuccess, fError){ - var isRaw = []; - fileName = Jmol._checkFileName(applet, fileName, isRaw); - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (isRaw[0]) { - Jmol._getRawDataFromServer("_",fileName,fSuccess,fError); - return; - } - var info = { - type: "GET", - dataType: "text", - url: fileName, - async: Jmol._asynchronous, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error: function() {Jmol._loadError(fError)} - } - Jmol._checkAjaxPost(info); - Jmol._ajax(info); - } - - Jmol._getInfoFromDatabase = function(applet, database, query){ - if (database == "====") { - var data = Jmol.db._restQueryXml.replace(/QUERY/,query); - var info = { - dataType: "text", - type: "POST", - contentType:"application/x-www-form-urlencoded", - url: Jmol.db._restQueryUrl, - data: encodeURIComponent(data) + "&req=browser", - success: function(data) {Jmol._ajaxDone();Jmol._extractInfoFromRCSB(applet, database, query, data)}, - error: function() {Jmol._loadError(null)}, - async: Jmol._asynchronous - } - return Jmol._ajax(info); - } - query = "?call=getInfoFromDatabase&database=" + database - + "&query=" + encodeURIComponent(query); - return Jmol._contactServer(query, function(data) {Jmol._setInfo(applet, database, data)}); - } - - Jmol._extractInfoFromRCSB = function(applet, database, query, output) { - var n = output.length/5; - if (n == 0) - return; - if (query.length == 4 && n != 1) { - var QQQQ = query.toUpperCase(); - var pt = output.indexOf(QQQQ); - if (pt > 0 && "123456789".indexOf(QQQQ.substring(0, 1)) >= 0) - output = QQQQ + "," + output.substring(0, pt) + output.substring(pt + 5); - if (n > 50) - output = output.substring(0, 250); - output = output.replace(/\n/g,","); - var url = Jmol._restReportUrl.replace(/IDLIST/,output); - Jmol._loadFileData(applet, url, function(data) {Jmol._setInfo(applet, database, data) }); - } - } - - Jmol._checkAjaxPost = function(info) { - var pt = info.url.indexOf("?POST?"); - if (pt > 0) { - info.data = info.url.substring(pt + 6); - info.url = info.url.substring(0, pt); - info.type = "POST"; - info.contentType = "application/x-www-form-urlencoded"; - } - } - Jmol._contactServer = function(data,fSuccess,fError){ - var info = { - dataType: "text", - type: "GET", - url: Jmol._serverUrl + data, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error:function() { Jmol._loadError(fError) }, - async:fSuccess ? Jmol._asynchronous : false - } - Jmol._checkAjaxPost(info); - return Jmol._ajax(info); - } - - Jmol._setQueryTerm = function(applet, query) { - if (!query || !applet._hasOptions || query.substring(0, 7) == "http://") - return; - if (Jmol._isDatabaseCall(query)) { - var database = query.substring(0, 1); - query = query.substring(1); - if (query.substring(0,1) == database && "=$".indexOf(database) >= 0) - query = query.substring(1); - var d = Jmol._getElement(applet, "select"); - if (d && d.options) - for (var i = 0; i < d.options.length; i++) - if (d[i].value == database) - d[i].selected = true; - } - Jmol.$val(Jmol.$(applet, "query"), query); - } - - Jmol._search = function(applet, query, script) { - arguments.length > 1 || (query = null); - Jmol._setQueryTerm(applet, query); - query || (query = Jmol.$val(Jmol.$(applet, "query"))) - if (query.indexOf("!") == 0) { - // command prompt in this box as well - // remove exclamation point "immediate" indicator - applet._script(query.substring(1)); - return; - } - query && (query = query.replace(/\"/g, "")); - applet._showInfo(false); - Jmol._searchMol(applet, query, script, true); - } - - Jmol._searchMol = function(applet, query, script, checkView) { - var database; - if (Jmol._isDatabaseCall(query)) { - database = query.substring(0, 1); - query = query.substring(1); - } else { - database = (applet._hasOptions ? Jmol.$val(Jmol.$(applet, "select")) : "$"); - } - if (database == "=" && query.length == 3) - query = "=" + query; // this is a ligand - var dm = database + query; - if (!query || dm.indexOf("?") < 0 && dm == applet._thisJmolModel) { - return; - } - applet._thisJmolModel = dm; - var view; - if (checkView && applet._viewSet != null && (view = Jmol.View.__findView(applet._viewSet, {chemID:dm})) != null) { - Jmol.View.__setView(view, applet, false); - return; - } - - if (database == "$" || database == ":") - applet._jmolFileType = "MOL"; - else if (database == "=") - applet._jmolFileType = "PDB"; - applet._searchDatabase(query, database, script); - } - - Jmol._searchDatabase = function(applet, query, database, script) { - applet._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(applet, database, query.split("?")[0]); - return true; - } - if (Jmol.db._DirectDatabaseCalls[database]) { - applet._loadFile(database + query, script); - return true; - } - return false; - } - - Jmol._syncBinaryOK="?"; - - Jmol._canSyncBinary = function(isSilent) { - if (Jmol._isAsync) return true; - if (self.VBArray) return (Jmol._syncBinaryOK = false); - if (Jmol._syncBinaryOK != "?") return Jmol._syncBinaryOK; - Jmol._syncBinaryOK = true; - try { - var xhr = new window.XMLHttpRequest(); - xhr.open( "text", Jmol._ajaxTestSite, false ); - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - } else if (xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch( e ) { - var s = "JSmolCore.js: synchronous binary file transfer is requested but not available"; - System.out.println(s); - if (Jmol._alertNoBinary && !isSilent) - alert (s) - return Jmol._syncBinaryOK = false; - } - return true; - } - - Jmol._binaryTypes = [".cdx","mmtf",".bcif",".gz",".bz2",".jpg",".gif",".png",".zip",".jmol",".bin",".smol",".spartan",".pmb",".mrc",".map",".ccp4",".dn6",".delphi",".omap",".pse",".dcd",".lut",".uk/pdbe/densities/",".uk/pdbe/volume-server/"]; - - Jmol.isBinaryUrl = function(url) { - for (var i = Jmol._binaryTypes.length; --i >= 0;) - if (url.indexOf(Jmol._binaryTypes[i]) >= 0) return true; - return false; - } - - Jmol._getFileData = function(fileName, fSuccess, doProcess) { - // use host-server PHP relay if not from this host - var isBinary = Jmol.isBinaryUrl(fileName); - var isPDB = (fileName.indexOf(".gz") >= 0 && fileName.indexOf("rcsb.org") >= 0); - if (isPDB) { - // avoid unnecessary binary transfer - fileName = fileName.replace(/\.gz/,""); - isBinary = false; - } - var asBase64 = (isBinary && !fSuccess && !Jmol._canSyncBinary(isPDB)); - var isPost = (fileName.indexOf("?POST?") >= 0); - if (fileName.indexOf("file:/") == 0 && fileName.indexOf("file:///") != 0) - fileName = "file://" + fileName.substring(5); /// fixes IE problem - var isMyHost = (fileName.indexOf("://") < 0 || fileName.indexOf(document.location.protocol) == 0 && fileName.indexOf(document.location.host) >= 0); - var isHttps2Http = (Jmol._httpProto == "https://" && fileName.indexOf("http://") == 0); - var isDirectCall = Jmol._isDirectCall(fileName); - if (!isDirectCall && fileName.indexOf("?ALLOWSORIGIN?") >= 0) { - isDirectCall = true; - fileName = fileName.replace(/\?ALLOWSORIGIN\?/,""); - } - //if (fileName.indexOf("http://pubchem.ncbi.nlm.nih.gov/") == 0)isDirectCall = false; - - var cantDoSynchronousLoad = (!isMyHost && Jmol.$supportsIECrossDomainScripting()); - var data = null; - if (isHttps2Http || asBase64 || !isMyHost && !isDirectCall || !fSuccess && cantDoSynchronousLoad ) { - data = Jmol._getRawDataFromServer("_",fileName, fSuccess, fSuccess, asBase64, true); - } else { - fileName = fileName.replace(/file:\/\/\/\//, "file://"); // opera - var info = {dataType:(isBinary ? "binary" : "text"),async:!!fSuccess}; - if (isPost) { - info.type = "POST"; - info.url = fileName.split("?POST?")[0] - info.data = fileName.split("?POST?")[1] - } else { - info.type = "GET"; - info.url = fileName; - } - if (fSuccess) { - info.success = function(data) { fSuccess(Jmol._xhrReturn(info.xhr))}; - info.error = function() { fSuccess(info.xhr.statusText)}; - } - info.xhr = Jmol.$ajax(info); - if (!fSuccess) { - data = Jmol._xhrReturn(info.xhr); - } - } - if (!doProcess) - return data; - if (data == null) { - data = ""; - isBinary = false; - } - isBinary && (isBinary = Jmol._canSyncBinary(true)); - return (isBinary ? Jmol._strToBytes(data) : JU.SB.newS(data)); - } - - Jmol._xhrReturn = function(xhr){ - if (!xhr.responseText && xhr.responseText !== '' || self.Clazz && Clazz.instanceOf(xhr.response, self.ArrayBuffer)) { - // Safari or error - return xhr.response || xhr.statusText; - } - return xhr.responseText; - } - - Jmol._isDirectCall = function(url) { - if (url.indexOf("?ALLOWSORIGIN?") >= 0) - return true; - for (var key in Jmol.db._DirectDatabaseCalls) { - if (key.indexOf(".") >= 0 && url.indexOf(key) >= 0) - return true; - } - return false; - } - - Jmol._cleanFileData = function(data) { - if (data.indexOf("\r") >= 0 && data.indexOf("\n") >= 0) { - return data.replace(/\r\n/g,"\n"); - } - if (data.indexOf("\r") >= 0) { - return data.replace(/\r/g,"\n"); - } - return data; - }; - - Jmol._getFileType = function(name) { - var database = name.substring(0, 1); - if (database == "$" || database == ":") - return "MOL"; - if (database == "=") - return (name.substring(1,2) == "=" ? "LCIF" : "PDB"); - // just the extension, which must be PDB, XYZ..., CIF, or MOL - name = name.split('.').pop().toUpperCase(); - return name.substring(0, Math.min(name.length, 3)); - }; - - Jmol._getZ = function(applet, what) { - return applet && applet._z && applet._z[what] || Jmol._z[what]; - } - - Jmol._incrZ = function(applet, what) { - return applet && applet._z && ++applet._z[what] || ++Jmol._z[what]; - } - - Jmol._hideLocalFileReader = function(applet, cursor) { - applet._localReader && Jmol.$setVisible(applet._localReader, false); - applet._readingLocal = false; - Jmol.setCursor(applet, 0); - } - - Jmol.loadFileFromDialog = function(applet) { - Jmol.loadFileAsynchronously(null, applet, null, null); - } - - Jmol.loadFileAsynchronously = function(fileLoadThread, applet, fileName, appData) { - if (fileName && fileName.indexOf("?") != 0) { - // LOAD ASYNC command - var fileName0 = fileName; - fileName = Jmol._checkFileName(applet, fileName); - var fSuccess = function(data) {Jmol._setData(fileLoadThread, fileName, fileName0, data, appData, applet)}; - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (fileName.indexOf("|") >= 0) - fileName = fileName.split("|")[0]; - return (fSuccess == null ? null : Jmol._getFileData(fileName, fSuccess)); - } - // we actually cannot suggest a fileName, I believe. - if (!Jmol.featureDetection.hasFileReader) { - var msg = "Local file reading is not enabled in your browser"; - return (fileLoadThread ? fileLoadThread.setData(msg, null, null, appData, applet) : alert(msg)); - } - if (!applet._localReader) { - var div = '
' - Jmol.$after("#" + applet._id + "_appletdiv", div.replace(/ID/g, applet._id + "_localReader")); - applet._localReader = Jmol.$(applet, "localReader"); - } - Jmol.$appEvent(applet, "localReader_loadurl", "click"); - Jmol.$appEvent(applet, "localReader_loadurl", "click", function(evt) { - var file = prompt("Enter a URL"); - if (!file)return - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(null, file, file, null, appData, applet); - }); - Jmol.$appEvent(applet, "localReader_loadfile", "click"); - Jmol.$appEvent(applet, "localReader_loadfile", "click", function(evt) { - var file = Jmol.$(applet, "localReader_files")[0].files[0]; - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { // DONE == 2 - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(fileLoadThread, file.name, file.name, evt.target.result, appData, applet); - } - }; - try { - reader.readAsArrayBuffer(file); - } catch (e) { - alert("You must select a file first."); - } - }); - Jmol.$appEvent(applet, "localReader_cancel", "click"); - Jmol.$appEvent(applet, "localReader_cancel", "click", function(evt) { - Jmol._hideLocalFileReader(applet); - if (fileLoadThread) - fileLoadThread.setData("#CANCELED#", null, null, appData, applet); - }); - Jmol.$setVisible(applet._localReader, true); - applet._readingLocal = true; - } - - Jmol._setData = function(fileLoadThread, filename, filename0, data, appData, applet) { - data && (data = Jmol._strToBytes(data)); - if (data != null && (fileLoadThread == null || filename.indexOf(".jdx") >= 0)) - Jmol.Cache.put("cache://" + filename, data); - if (fileLoadThread == null) { - applet._applet.openFileAsyncSpecial(data == null ? filename : "cache://" + filename, 1); - } else { - fileLoadThread.setData(filename, filename0, data, appData); - } - } - - Jmol.doAjax = function(url, postOut, dataOut) { - // called by org.jmol.awtjs2d.JmolURLConnection.doAjax() - url = url.toString(); - if (dataOut) { - - if (url.indexOf("http://") != 0 && url.indexOf("https://") != 0) - return Jmol._saveFile(url, dataOut); - var info = {async:false,url:url,type:"POST", - data:typeof data == "string" ? dataOut :";base64," + (JU || J.util).Base64.getBase64(dataOut).toString(), processData:false - }; - return Jmol.$ajax(info).responseText; - } - if (postOut) - url += "?POST?" + postOut; - return Jmol._getFileData(url, null, true); - } - - // Jmol._localFileSaveFunction -- // do something local here; Maybe try the FileSave interface? return true if successful - - Jmol._saveFile = function(filename, data, mimetype, encoding) { - if (Jmol._localFileSaveFunction && Jmol._localFileSaveFunction(filename, data)) - return "OK"; - var filename = filename.substring(filename.lastIndexOf("/") + 1); - mimetype || (mimetype = (filename.indexOf(".pdf") >= 0 ? "application/pdf" - : filename.indexOf(".png") >= 0 ? "image/png" - : filename.indexOf(".gif") >= 0 ? "image/gif" - : filename.indexOf(".jpg") >= 0 ? "image/jpg" : "")); - var isString = (typeof data == "string"); - - if (isString && data.indexOf(";base64,") >= 0) { - data = data.split(";base64,")[1]; - } else { - data = (JU || J.util).Base64.getBase64(isString ? data.getBytes("UTF-8") : data).toString(); - } - encoding || (encoding = "base64"); - - var url = Jmol._serverUrl; - url && url.indexOf("your.server") >= 0 && (url = ""); - if (Jmol._useDataURI || !url) { - // Asynchronous output generated using an anchor tag - // btoa does not work with UTF-8 data///encoding || (data = btoa(data)); - var a = document.createElement("a"); - a.href = "data:" + mimetype + ";base64," + data; - a.type = mimetype || (mimetype = "text/plain;charset=utf-8"); - a.download = filename; - a.target = "_blank"; - $("body").append(a); - a.click(); - a.remove(); - } else { - // Asynchronous outputto be reflected as a download - if (!Jmol._formdiv) { - var sform = '' - Jmol.$after("body", sform); - Jmol._formdiv = "__jsmolform__"; - } - Jmol.$attr(Jmol._formdiv, "action", url + "?" + (new Date()).getMilliseconds()); - Jmol.$val("__jsmoldata__", data); - Jmol.$val("__jsmolfilename__", filename); - Jmol.$val("__jsmolmimetype__", mimetype); - Jmol.$val("__jsmolencoding__", encoding); - Jmol.$submit("__jsmolform__"); - Jmol.$val("__jsmoldata__", ""); - Jmol.$val("__jsmolfilename__", ""); - } - return "OK"; - } - - Jmol._strToBytes = function(s) { - if (Clazz.instanceOf(s, self.ArrayBuffer)) - return Clazz.newByteArray(-1, s); - var b = Clazz.newByteArray(s.length, 0); - for (var i = s.length; --i >= 0;) - b[i] = s.charCodeAt(i) & 0xFF; - return b; - } - - ////////////// applet start-up functionality ////////////// - - Jmol._setConsoleDiv = function (d) { - if (!self.Clazz)return; - Clazz.setConsoleDiv(d); - } - - Jmol._registerApplet = function(id, applet) { - return window[id] = Jmol._applets[id] = Jmol._applets.master = Jmol._applets[id + "__" + Jmol._syncId + "__"] = applet; - } - - Jmol._readyCallback = function (appId,fullId,isReady,javaApplet,javaAppletPanel) { - appId = appId.split("_object")[0]; - var applet = Jmol._applets[appId]; - isReady = (isReady.booleanValue ? isReady.booleanValue() : isReady); - // necessary for MSIE in strict mode -- apparently, we can't call - // jmol._readyCallback, but we can call Jmol._readyCallback. Go figure... - if (isReady) { - // when leaving page, Java applet may be dead - applet._appletPanel = (javaAppletPanel || javaApplet); - applet._applet = javaApplet; - } - Jmol._track(applet)._readyCallback(appId, fullId, isReady); - } - - Jmol._getWrapper = function(applet, isHeader) { - - // id_appletinfotablediv - // id_appletdiv - // id_coverdiv - // id_infotablediv - // id_infoheaderdiv - // id_infoheaderspan - // id_infocheckboxspan - // id_infodiv - - - // for whatever reason, without DOCTYPE, with MSIE, "height:auto" does not work, - // and the text scrolls off the page. - // So I'm using height:95% here. - // The table was a fix for MSIE with no DOCTYPE tag to fix the miscalculation - // in height of the div when using 95% for height. - // But it turns out the table has problems with DOCTYPE tags, so that's out. - // The 95% is a compromise that we need until the no-DOCTYPE MSIE solution is found. - // (100% does not work with the JME linked applet) - var s; - // ... here are just for clarification in this code; they are removed immediately - if (isHeader) { - var img = ""; - if (applet._coverImage){ - var more = " onclick=\"Jmol.coverApplet(ID, false)\" title=\"" + (applet._coverTitle) + "\""; - var play = "" - img = "
" + play + "
"; - } - - var wait = (applet._isJava ? "" : ""); - - var css = Jmol._appletCssText.replace(/\'/g,'"'); - var spinner = applet._getSpinner && applet._getSpinner(); - applet._spinner = spinner = (!spinner || spinner == "none" ? "" : "background-image:url("+spinner + "); background-repeat:no-repeat; background-position:center;"); - css = spinner + (css.indexOf("style=\"") >= 0 ? css.split("style=\"")[1] : "\" " + css); - s = "\ -...
IMG WAIT\ -......
"; - var height = applet._height; - var width = applet._width; - if (typeof height !== "string" || height.indexOf("%") < 0) - height += "px"; - if (typeof width !== "string" || width.indexOf("%") < 0) - width += "px"; - s = s.replace(/IMG/, img).replace(/WAIT/, wait).replace(/Hpx/g, height).replace(/Wpx/g, width); - } else { - s = "\ -......
\ -......
\ -......
\ -.........\ -.........
\ -......
\ -...
"; - } - return s.replace(/\.\.\./g,"").replace(/[\n\r]/g,"").replace(/ID/g, applet._id); - } - - Jmol._hideLoadingSpinner = function(applet) { - if (applet._spinner) - Jmol.$css(Jmol.$(applet, "appletdiv"), {"background-image": ""}); - } - - Jmol._documentWrite = function(text) { - if (Jmol._document) { - if (Jmol._isXHTML && !Jmol._XhtmlElement) { - var s = document.getElementsByTagName("script"); - Jmol._XhtmlElement = s.item(s.length - 1); - Jmol._XhtmlAppendChild = false; - } - if (Jmol._XhtmlElement) - Jmol._domWrite(text); - else - Jmol._document.write(text); - } - return text; - } - - Jmol._domWrite = function(data) { - var pt = 0 - var Ptr = [] - Ptr[0] = 0 - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr); - if (!child) - break; - if (Jmol._XhtmlAppendChild) - Jmol._XhtmlElement.appendChild(child); - else - Jmol._XhtmlElement.parentNode.insertBefore(child, _jmol.XhtmlElement); - } - } - - Jmol._getDomElement = function(data, Ptr, closetag, lvel) { - - // there is no "document.write" in XHTML - - var e = document.createElement("span"); - e.innerHTML = data; - Ptr[0] = data.length; - -/* - // unnecessary ? - - closetag || (closetag = ""); - lvel || (lvel = 0); - var pt0 = Ptr[0]; - var pt = pt0; - while (pt < data.length && data.charAt(pt) != "<") - pt++ - if (pt != pt0) { - var text = data.substring(pt0, pt); - Ptr[0] = pt; - return document.createTextNode(text); - } - pt0 = ++pt; - var ch; - while (pt < data.length && "\n\r\t >".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var tagname = data.substring(pt0, pt); - var e = (tagname == closetag || tagname == "/" ? "" - : document.createElementNS ? document.createElementNS('http://www.w3.org/1999/xhtml', tagname) - : document.createElement(tagname)); - if (ch == ">") { - Ptr[0] = ++pt; - return e; - } - while (pt < data.length && (ch = data.charAt(pt)) != ">") { - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - pt0 = pt; - while (pt < data.length && "\n\r\t =/>".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var attrname = data.substring(pt0, pt).toLowerCase(); - if (attrname && ch != "=") - e.setAttribute(attrname, "true"); - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - if (ch == "/") { - Ptr[0] = pt + 2; - return e; - } else if (ch == "=") { - var quote = data.charAt(++pt); - pt0 = ++pt; - while (pt < data.length && (ch = data.charAt(pt)) != quote) - pt++; - var attrvalue = data.substring(pt0, pt); - e.setAttribute(attrname, attrvalue); - pt++; - } - } - Ptr[0] = ++pt; - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr, "/" + tagname, lvel+1); - if (!child) - break; - e.appendChild(child); - } -*/ - return e; - } - - Jmol._setObject = function(obj, id, Info) { - obj._id = id; - obj.__Info = {}; - Info.z && Info.zIndexBase && (Jmol._z = Jmol._getZOrders(Info.zIndexBase)); - for (var i in Info) - obj.__Info[i] = Info[i]; - (obj._z = Info.z) || Info.zIndexBase && (obj._z = obj.__Info.z = Jmol._getZOrders(Info.zIndexBase)); - obj._width = Info.width; - obj._height = Info.height; - obj._noscript = !obj._isJava && Info.noscript; - obj._console = Info.console; - obj._cacheFiles = !!Info.cacheFiles; - obj._viewSet = (Info.viewSet == null || obj._isJava ? null : "Set" + Info.viewSet); - if (obj._viewSet != null) { - Jmol.View.__init(obj); - obj._currentView = null; - } - !Jmol._fileCache && obj._cacheFiles && (Jmol._fileCache = {}); - if (!obj._console) - obj._console = obj._id + "_infodiv"; - if (obj._console == "none") - obj._console = null; - - obj._color = (Info.color ? Info.color.replace(/0x/,"#") : "#FFFFFF"); - obj._disableInitialConsole = Info.disableInitialConsole; - obj._noMonitor = Info.disableJ2SLoadMonitor; - Jmol._j2sPath && (Info.j2sPath = Jmol._j2sPath); - obj._j2sPath = Info.j2sPath; - obj._coverImage = Info.coverImage; - obj._makeLiveImage = Info.makeLiveImage || Info.j2sPath + "/img/play_make_live.jpg"; - obj._isCovered = !!obj._coverImage; - obj._deferApplet = Info.deferApplet || obj._isCovered && obj._isJava; // must do this if covered in Java - obj._deferUncover = Info.deferUncover && !obj._isJava; // can't do this with Java - obj._coverScript = Info.coverScript; - obj._coverTitle = Info.coverTitle; - - if (!obj._coverTitle) - obj._coverTitle = (obj._deferApplet ? "activate 3D model" : "3D model is loading...") - obj._containerWidth = obj._width + ((obj._width==parseFloat(obj._width))? "px":""); - obj._containerHeight = obj._height + ((obj._height==parseFloat(obj._height))? "px":""); - obj._info = ""; - obj._infoHeader = obj._jmolType + ' "' + obj._id + '"' - obj._hasOptions = Info.addSelectionOptions; - obj._defaultModel = Info.defaultModel; - obj._readyScript = (Info.script ? Info.script : ""); - obj._readyFunction = Info.readyFunction; - if (obj._coverImage && !obj._deferApplet) - obj._readyScript += ";javascript " + id + "._displayCoverImage(false)"; - obj._src = Info.src; - - } - - Jmol._addDefaultInfo = function(Info, DefaultInfo) { - for (var x in DefaultInfo) - if (typeof Info[x] == "undefined") - Info[x] = DefaultInfo[x]; - Jmol._use && (Info.use = Jmol._use); - if (Info.use.indexOf("SIGNED") >= 0) { - if (Info.jarFile.indexOf("Signed") < 0) - Info.jarFile = Info.jarFile.replace(/Applet/,"AppletSigned"); - Info.use = Info.use.replace(/SIGNED/, "JAVA"); - Info.isSigned = true; - } - } - - Jmol._syncedApplets = []; - Jmol._syncedCommands = []; - Jmol._syncedReady = []; - Jmol._syncReady = false; - Jmol._isJmolJSVSync = false; - - Jmol._setReady = function(applet) { - Jmol._syncedReady[applet] = 1; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet._id) { - Jmol._syncedApplets[i] = applet; - Jmol._syncedReady[i] = 1; - } else if (!Jmol._syncedReady[i]) { - continue; - } - n++; - } - if (n != Jmol._syncedApplets.length) - return; - Jmol._setSyncReady(); - } - - Jmol._setDestroy = function(applet) { - //MSIE bug responds to any link click even if it is just a JavaScript call - - if (Jmol.featureDetection.allowDestroy) - Jmol.$windowOn('beforeunload', function () { Jmol._destroy(applet); } ); - } - - Jmol._destroy = function(applet) { - try { - if (applet._appletPanel) applet._appletPanel.destroy(); - applet._applet = null; - Jmol._unsetMouse(applet._canvas) - applet._canvas = null; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet) - Jmol._syncedApplets[i] = null; - if (Jmol._syncedApplets[i]) - n++; - } - if (n > 0) - return; - Jmol._clearVars(); - } catch(e){} - } - - ////////////// misc core functionality ////////////// - - Jmol._setSyncReady = function() { - Jmol._syncReady = true; - var s = "" - for (var i = 0; i < Jmol._syncedApplets.length; i++) - if (Jmol._syncedCommands[i]) - s += "Jmol.script(Jmol._syncedApplets[" + i + "], Jmol._syncedCommands[" + i + "]);" - setTimeout(s, 50); - } - - Jmol._mySyncCallback = function(appFullName,msg) { - app = Jmol._applets[appFullName]; - if (app._viewSet) { - // when can we do this? -// if (app._viewType == "JSV" && !app._currentView.JMOL) - Jmol.View.updateFromSync(app, msg); - return; - } - if(!Jmol._syncReady || !Jmol._isJmolJSVSync) - return 1; // continue processing and ignore me - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (msg.indexOf(Jmol._syncedApplets[i]._syncKeyword) >= 0) - Jmol._syncedApplets[i]._syncScript(msg); - } - return 0 // prevents further Jmol sync processing - } - - Jmol._getElement = function(applet, what) { - var d = document.getElementById(applet._id + "_" + what); - return (d || {}); - } - - Jmol._evalJSON = function(s,key){ - s = s + ""; - if(!s) - return []; - if(s.charAt(0) != "{") { - if(s.indexOf(" | ") >= 0) - s = s.replace(/\ \|\ /g, "\n"); - return s; - } - var A = (new Function( "return " + s ) )(); - return (!A ? null : key && A[key] != undefined ? A[key] : A); - } - - Jmol._sortMessages = function(A){ - /* - * private function - */ - function _sortKey0(a,b){ - return (a[0]b[0]?-1:0); - } - - if(!A || typeof (A) != "object") - return []; - var B = []; - for(var i = A.length - 1; i >= 0; i--) - for(var j = 0, jj= A[i].length; j < jj; j++) - B[B.length] = A[i][j]; - if(B.length == 0) - return; - B = B.sort(_sortKey0); - return B; - } - - //////////////////// mouse events ////////////////////// - - Jmol._setMouseOwner = function(who, tf) { - if (who == null || tf) { - Jmol._mouseOwner = who; - who && who._applet && (Jmol._lastAppletID = who._applet._id); - } else if (Jmol._mouseOwner == who) { - Jmol._mouseOwner = null; - } - } - - Jmol._jsGetMouseModifiers = function(ev) { - var modifiers = 0; - switch (ev.button) { - case 0: - modifiers = 16;//J.api.Event.MOUSE_LEFT; - break; - case 1: - modifiers = 8;//J.api.Event.MOUSE_MIDDLE; - break; - case 2: - modifiers = 4;//J.api.Event.MOUSE_RIGHT; - break; - } - if (ev.shiftKey) - modifiers += 1;//J.api.Event.SHIFT_MASK; - if (ev.altKey) - modifiers += 8;//J.api.Event.ALT_MASK; - if (ev.ctrlKey) - modifiers += 2;//J.api.Event.CTRL_MASK; - return modifiers; - } - - Jmol._jsGetXY = function(canvas, ev) { - if (!canvas.applet._ready || Jmol._touching && ev.type.indexOf("touch") < 0) - return false; - //ev.preventDefault(); // removed 5/9/2015 -- caused loss of focus on text-box clicking in SwingJS - var offsets = Jmol.$offset(canvas.id); - var x, y; - var oe = ev.originalEvent; - // drag-drop jQuery event is missing pageX - ev.pageX || (ev.pageX = oe.pageX); - ev.pageY || (ev.pageY = oe.pageY); - Jmol._mousePageX = ev.pageX; - Jmol._mousePageY = ev.pageY; - if (oe.targetTouches && oe.targetTouches[0]) { - x = oe.targetTouches[0].pageX - offsets.left; - y = oe.targetTouches[0].pageY - offsets.top; - } else if (oe.changedTouches) { - x = oe.changedTouches[0].pageX - offsets.left; - y = oe.changedTouches[0].pageY - offsets.top; - } else { - x = ev.pageX - offsets.left; - y = ev.pageY - offsets.top; - } - return (x == undefined ? null : [Math.round(x), Math.round(y), Jmol._jsGetMouseModifiers(ev)]); - } - - Jmol.setCursor = function(applet, c) { - if (applet._isJava || applet._readingLocal) - return; - var curs; - switch(c) { - case 1: - curs = "crosshair"; - break; - case 3: // wait - curs = "wait"; - Jmol.$setVisible(Jmol.$(applet, "waitimage"), true); - break; - case 8: // zoom - curs = "ns-resize"; - break; - case 12: // hand - curs = "grab"; - break; - case 13: - curs = "move"; - break; - default: - Jmol.$setVisible(Jmol.$(applet, "waitimage"), false); - curs = "default"; - break; - } - applet._canvas.style.cursor = curs; - } - - Jmol._gestureUpdate = function(canvas, ev) { - ev.stopPropagation(); - ev.preventDefault(); - var oe = ev.originalEvent; - switch (ev.type) { - case "touchstart": - Jmol._touching = true; - break; - case "touchend": - Jmol._touching = false; - break; - } - if (!oe.touches || oe.touches.length != 2) return false; - switch (ev.type) { - case "touchstart": - canvas._touches = [[],[]]; - break; - case "touchmove": - var offsets = Jmol.$offset(canvas.id); - var t0 = canvas._touches[0]; - var t1 = canvas._touches[1]; - t0.push([oe.touches[0].pageX - offsets.left, oe.touches[0].pageY - offsets.top]); - t1.push([oe.touches[1].pageX - offsets.left, oe.touches[1].pageY - offsets.top]); - var n = t0.length; - if (n > 3) { - t0.shift(); - t1.shift(); - } - if (n >= 2) - canvas.applet._processGesture(canvas._touches); - break; - } - return true; - } - - Jmol._jsSetMouse = function(canvas) { - - var doIgnore = function(ev) { return (!ev.target || ("" + ev.target.className).indexOf("swingjs-ui") >= 0) }; - - Jmol.$bind(canvas, 'mousedown touchstart', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); - Jmol._setMouseOwner(canvas, true); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 501, ev)) - ev.preventDefault(); - canvas.isDragging = true; - if ((ev.type == "touchstart") && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - Jmol._setConsoleDiv(canvas.applet._console); - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) { - if (ev.button != 2) - Jmol.Swing.hideMenus(canvas.applet); - canvas.applet._processEvent(501, xym); //java.awt.Event.MOUSE_DOWN - } - return !!ui; - }); - - Jmol.$bind(canvas, 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - Jmol._setMouseOwner(null); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 502, ev)) - ev.preventDefault(); - canvas.isDragging = false; - if (ev.type == "touchend" && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) - canvas.applet._processEvent(502, xym);//java.awt.Event.MOUSE_UP - return !!ui; - }); - - Jmol.$bind(canvas, 'mousemove touchmove', function(ev) { // touchmove - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); //in Chrome and Edge, this forces a jump - // if the Jmol window is not within viewing bounds - // defer to console or menu when dragging within this canvas - if (Jmol._mouseOwner && Jmol._mouseOwner != canvas && Jmol._mouseOwner.isDragging) { - if (!Jmol._mouseOwner.mouseMove) - return true; - Jmol._mouseOwner.mouseMove(ev); - return false; - } - return Jmol._drag(canvas, ev); - }); - - - Jmol.$bind(canvas, 'keydown keyup', function(ev) { - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - var xym = Jmol._jsGetXY(canvas, ev); - var type = (ev.type == "keydown" ? 401 : 402); - canvas.applet._processKeyEvent && canvas.applet._processKeyEvent(type, xym, ev);//java.awt.Event. - return true; - }); - - Jmol._drag = function(canvas, ev) { - - ev.stopPropagation(); - ev.preventDefault(); - - var isTouch = (ev.type == "touchmove"); - if (isTouch && Jmol._gestureUpdate(canvas, ev)) - return false; - var xym = Jmol._jsGetXY(canvas, ev); - if(!xym) return false; - - if (!canvas.isDragging) - xym[2] = 0; - - var ui = ev.target["data-UI"]; - if (canvas.isdragging && (!ui || !ui.handleJSEvent(canvas, 506, ev))) {} - canvas.applet._processEvent((canvas.isDragging ? 506 : 503), xym); // java.awt.Event.MOUSE_DRAG : java.awt.Event.MOUSE_MOVE - return !!ui; -} - - Jmol.$bind(canvas, 'DOMMouseScroll mousewheel', function(ev) { // Zoom - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - // Webkit or Firefox - canvas.isDragging = false; - var oe = ev.originalEvent; - var scroll = (oe.detail ? oe.detail : (Jmol.featureDetection.os == "mac" ? 1 : -1) * oe.wheelDelta); // Mac and PC are reverse; but - var modifiers = Jmol._jsGetMouseModifiers(ev); - canvas.applet._processEvent(507,[scroll < 0 ? -1 : 1,0,modifiers]); - return false; - }); - - // context menu is fired on mouse down, not up, and it's handled already anyway. - - Jmol.$bind(canvas, "contextmenu", function() {return false;}); - - Jmol.$bind(canvas, 'mouseout', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._mouseOwner && !Jmol._mouseOwner.mouseMove && !Jmol._mouseOwner.isDragging) - Jmol._setMouseOwner(null); - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(false); - //canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - //canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - //canvas.applet._processEvent(505, xym);//J.api.Event.MOUSE_EXITED - return false; - }); - - Jmol.$bind(canvas, 'mouseenter', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(true); - if (ev.buttons === 0 || ev.which === 0) { - canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - canvas.applet._processEvent(504, xym);//J.api.Event.MOUSE_ENTERED - canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - return false; - } - }); - - Jmol.$bind(canvas, 'mousemoveoutjsmol', function(evspecial, target, ev) { - if (doIgnore(ev)) - return true; - if (canvas == Jmol._mouseOwner && canvas.isDragging) { - return Jmol._drag(canvas, ev); - } - }); - - if (canvas.applet._is2D) - Jmol.$resize(function() { - if (!canvas.applet) - return; - canvas.applet._resize(); - }); - - Jmol.$bind('body', 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet) - canvas.isDragging = false; - Jmol._setMouseOwner(null); - }); - - } - - Jmol._jsUnsetMouse = function(canvas) { - canvas.applet = null; - Jmol.$bind(canvas, 'mousedown touchstart mousemove touchmove mouseup touchend DOMMouseScroll mousewheel contextmenu mouseout mouseenter', null); - Jmol._setMouseOwner(null); - } - - -////// Jmol.Swing interface for Javascript implementation of Swing dialogs and menus - -Jmol.Swing = { - // a static class - count:0, - menuInitialized:0, - menuCounter:0, - htDialogs:{} -}; - -(function(Swing) { - -SwingController = Swing; - -Swing.setDraggable = function(Obj) { - - var proto = Obj.prototype; - if (proto.setContainer) - return; - - // for menus, console, and - proto.setContainer = function(container) { - this.container = container; - container.obj = this; - this.isDragging = false; - this.ignoreMouse = false; - var me = this; - container.bind('mousedown touchstart', function(ev) { - if (me.ignoreMouse) { - me.ignoreMouse = false; - return true; - } - Jmol._setMouseOwner(me, true); - me.isDragging = true; - me.pageX = ev.pageX; - me.pageY = ev.pageY; - return false; - }); - container.bind('mousemove touchmove', function(ev) { - if (me.isDragging && Jmol._mouseOwner == me) { - me.mouseMove(ev); - return false; - } - }); - container.bind('mouseup touchend', function(ev) { - me.mouseUp(ev); - Jmol._setMouseOwner(null); - }); - }; - - proto.mouseUp = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.pageX0 += (ev.pageX - this.pageX); - this.pageY0 += (ev.pageY - this.pageY); - this.isDragging = false; - return false; - } - Jmol._setMouseOwner(null); - } - - proto.setPosition = function() { - if (Jmol._mousePageX === null) { - var id = this.applet._id + "_" + (this.applet._is2D ? "canvas2d" : "canvas"); - var offsets = Jmol.$offset(id); - Jmol._mousePageX = offsets.left; - Jmol._mousePageY = offsets.top; - } - this.pageX0 = Jmol._mousePageX; - this.pageY0 = Jmol._mousePageY; - var pos = { top: Jmol._mousePageY + 'px', left: Jmol._mousePageX + 'px' }; - this.container.css(pos); - }; - - proto.mouseMove = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.timestamp = System.currentTimeMillis(); // used for menu closure - var x = this.pageX0 + (ev.pageX - this.pageX); - var y = this.pageY0 + (ev.pageY - this.pageY); - Jmol._mousePageX = x; - Jmol._mousePageY = y; - this.container.css({ top: y + 'px', left: x + 'px' }) - } - }; - - proto.dragBind = function(isBind) { - this.applet._ignoreMouse = !isBind; - this.container.unbind('mousemoveoutjsmol'); - this.container.unbind('touchmoveoutjsmol'); - this.container.unbind('mouseupoutjsmol'); - this.container.unbind('touchendoutjsmol'); - Jmol._setMouseOwner(null); - if (isBind) { - var me = this; - this.container.bind('mousemoveoutjsmol touchmoveoutjsmol', function(evspecial, target, ev) { - me.mouseMove(ev); - }); - this.container.bind('mouseupoutjsmol touchendoutjsmol', function(evspecial, target, ev) { - me.mouseUp(ev); - }); - } - }; -} - -// Dialog // - -Swing.JSDialog = function () { -} - -Swing.setDraggable(Swing.JSDialog); - -///// calls from javajs and other Java-derived packages ///// - -Swing.getScreenDimensions = function(d) { - d.width = $(window).width(); - d.height = $(window).height(); -} - -Swing.dispose = function(dialog) { - Jmol.$remove(dialog.id + "_mover"); - delete Swing.htDialogs[dialog.id] - dialog.container.obj.dragBind(false); -// var btns = $("#" + dialog.id + " *[id^='J']"); // add descendents with id starting with "J" -// for (var i = btns.length; --i >= 0;) -// delete Dialog.htDialogs[btns[i].id] - //System.out.println("JSmolCore.js: dispose " + dialog.id) -} - -Swing.register = function(dialog, type) { - dialog.id = type + (++Swing.count); - Swing.htDialogs[dialog.id] = dialog; - //System.out.println("JSmolCore.js: register " + dialog.id) - -} - -Swing.setDialog = function(dialog) { - Jmol._setMouseOwner(null); - Jmol.$remove(dialog.id); - //System.out.println("removed " + dialog.id) - var id = dialog.id + "_mover"; - var container = Jmol._$(id); - var jd; - //System.out.println("JSmolCore.js: setDialog " + dialog.id); - if (container[0]) { - container.html(dialog.html); - jd = container[0].jd; - } else { - Jmol.$after("body","
" + dialog.html + "
"); - var jd = new Swing.JSDialog(); - container = Jmol._$(id); - dialog.container = container; - jd.applet = dialog.manager.vwr.html5Applet; - jd.setContainer(container); - jd.dialog = dialog; - jd.setPosition(); - jd.dragBind(true); - container[0].jd = jd; - } - Jmol.$bind("#" + dialog.id + " .JButton", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JComboBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JCheckBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTextField", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTable", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JScrollPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JEditorPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - -} - -Swing.setSelected = function(chk) { - Jmol.$prop(chk.id, 'checked', !!chk.selected); -} - -Swing.setSelectedIndex = function(cmb) { - Jmol.$prop(cmb.id, 'selectedIndex', cmb.selectedIndex); -} - -Swing.setText = function(btn) { - Jmol.$prop(btn.id, 'value', btn.text); -} - -Swing.setVisible = function(c) { - Jmol.$setVisible(c.id, c._visible); -} - -Swing.setEnabled = function(c) { - Jmol.$setEnabled(c.id, c.enabled); -} - -/// callbacks from the HTML elements //// - -Swing.click = function(element, keyEvent) { - var component = Swing.htDialogs[element.id]; - if (component) { - //System.out.println("click " + element + " " + component) - var info = component.toString(); - // table cells will have an id but are not registered - if (info.indexOf("JCheck") >= 0) { - component.selected = element.checked; - } else if (info.indexOf("JCombo") >= 0) { - component.selectedIndex = element.selectedIndex; - } else if (component.text != null) { // JButton, JTextField - component.text = element.value; - if (keyEvent && ((keyEvent.charCode || keyEvent.keyCode) != 13)) - return; - } - } - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - var key = (component ? component.name : dialog.registryKey + "/" + element.id); - //System.out.println("JSmolCore.js: click " + key); - dialog.manager.actionPerformed(key); -} - -Swing.setFront = function(dialog) { - var applet = dialog.manager.vwr.html5Applet; - if (dialog.zIndex != Jmol._getZ(applet, "dialog")) - dialog.zIndex = Jmol._incrZ(applet, "dialog"); - dialog.container && ((dialog.container[0] || dialog.container).style.zIndex = dialog.zIndex); -} - -Swing.hideMenus = function(applet) { - // called from LEFT-DOWN mouse event - var menus = applet._menus; - if (menus) - for (var i in menus) - if (menus[i]._visible) - Swing.hideMenu(menus[i]); -} - -Swing.windowClosing = function(element) { - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - if (dialog.registryKey) { - //System.out.println("JSmolCore.js: windowClosing " + dialog.registryKey); - dialog.manager.processWindowClosing(dialog.registryKey); - } else { - //System.out.println("JSmolCore.js: windowClosing " + dialog.title); - dialog.dispose(); - } -} - -})(Jmol.Swing); - -Jmol._track = function(applet) { - // this function inserts an iFrame that can be used to track your page's applet use. - // By default it tracks to a page at St. Olaf College, but you can change that. - // and you can use - // - // delete Jmol._tracker - // - // yourself to not have you page execute this - // - if (Jmol._tracker){ - try { - var url = Jmol._tracker + "&applet=" + applet._jmolType + "&version=" + Jmol._version - + "&appver=" + Jmol.___JmolVersion + "&url=" + encodeURIComponent(document.location.href); - var s = '' - Jmol.$after("body", s); - } catch (e) { - // ignore - } - delete Jmol._tracker; - } - return applet; -} - -var __profiling; - -Jmol.getProfile = function(doProfile) { - if (!self.Clazz || !self.JSON) - return; - if (!__profiling) - Clazz._startProfiling(__profiling = (arguments.length == 0 || doProfile)); - return Clazz.getProfile(); -} - -Jmol._getInChIKey = function(applet, data) { - if (data.indexOf("MOL=") >= 0) - data = data.split("MOL=")[1].split("\"")[0]; - -} - -Jmol._getAttr = function(s, a) { - var pt = s.indexOf(a + "="); - return (pt >= 0 && (pt = s.indexOf('"', pt)) >= 0 - ? s.substring(pt+1, s.indexOf('"', pt+1)) : null); -} - -Jmol.User = { - viewUpdatedCallback: null -} - -Jmol.View = { - -// The objective of Jmol.View is to coordinate -// asynchronous applet loading and atom/peak picking -// among any combination of Jmol, JME, and JSV. -// -// basic element is a view object: -// view = { -// viewType1: viewRecord1, -// viewType2: viewRecord2, -// viewType3: viewRecord3 -// } -// where viewType is one of (Jmol, JME, JSV) -// and a viewRecord is an object -// with elements .chemID, .applet, .data, .script -// -// Jmol.View.sets is a list of cached views[0..n] -// for a given group of applet objects with common Info.viewSet -// -// Bob Hanson 1/22/2014 7:05:38 AM - - count: 0, - applets: {}, - sets: {} -}; - -(function(View) { - -// methods called from other modules have no "_" in their name - -View.resetView = function(applet, appletNot) { - debugger; - if (appletNot) { - if (!appletNot._viewSet) - return; - var set = Jmol.View.applets[appletNot._viewSet] - for (var applet in set) { - if (applet == appletNot) - continue; - Jmol.View.resetView(applet); - } - return; - } - if (applet) { - applet._reset(); - Jmol.View.updateView(applet); - } -} - -View.updateView = function(applet, Info, _View_updateView) { - // Info.chemID, Info.data, possibly Info.viewID if no chemID - // return from applet after asynchronous download of new data - if (applet._viewSet == null) - return; - Info || (Info = {}); - Info.chemID || (applet._searchQuery = null); - Info.data || (Info.data = "N/A"); - Info.type = applet._viewType; - if((applet._currentView = View.__findView(applet._viewSet, Info)) == null) - applet._currentView = View.__createViewSet(applet._viewSet, Info.chemID, Info.viewID || Info.chemID); - applet._currentView[Info.type].data = Info.data; - applet._currentView[Info.type].smiles = applet._getSmiles(); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateView"); - View.__setView(applet._currentView, applet, false); -} - -View.updateFromSync = function(applet, msg) { - applet._updateMsg = msg; - var id = Jmol._getAttr(msg, "sourceID") || Jmol._getAttr(msg, "file"); - if (!id) - return; - var view = View.__findView(applet._viewSet, {viewID:id}); - if (view == null) - return Jmol.updateView(applet, msg); // JSV has been updated internally - if (view != applet._currentView) - View.__setView(view, applet, true); - var A = ((id = Jmol._getAttr(msg, "atoms")) && msg.indexOf("selectionhalos ON") >= 0 - ? eval("[" + id + "]") : []); - setTimeout(function(){if (applet._currentView == view)View.updateAtomPick(applet, A)}, 10); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateFromSync"); -} - -View.updateAtomPick = function(applet, A, _View_updateAtomPick) { - var view = applet._currentView; - if (view == null) - return; - for (var viewType in view) { - if (viewType != "info" && view[viewType].applet != applet) - view[viewType].applet._updateAtomPick(A); - } - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateAtomPick"); -} - -View.dumpViews = function(setID) { - var views = View.sets[setID]; - if (!views) - return; - var s = "View set " + setID + ":\n"; - var applets = View.applets[setID]; - for (var i in applets) - s += "\napplet " + applets[i]._id - + " currentView=" + (applets[i]._currentView ? applets[i]._currentView.info.viewID : null); - for (var i = views.length; --i >= 0;) { - var view = views[i]; - s += "\n\nview=" + i - + " viewID=" + view.info.viewID - + " chemID=" + view.info.chemID + "\n" - var v; - for (var viewType in view) - if (viewType != "info") - s += "\nview=" + i + " type=" + viewType + " applet=" - + ((v = view[viewType]).applet ? v.applet._id : null) - + " SMILES=" + v.smiles + "\n" - + " atomMap=" + JSON.stringify(v.atomMap) + "\n" - + " data=\n" + v.data + "\n" - } - return s -} - - -// methods starting with "__" are "private" to JSmolCore.js - -View.__init = function(applet) { - var set = applet._viewSet; - var a = View.applets; - a[set] || (a[set] = {}); - a[set][applet._viewType] = applet; -} - -View.__findView = function(set, Info) { - var views = View.sets[set]; - if (views == null) - views = View.sets[set] = []; - for (var i = views.length; --i >= 0;) { - var view = views[i]; - if (Info.viewID) { - if (view.info.viewID == Info.viewID) - return view; - } else if (Info.chemID != null && Info.chemID == view.info.chemID) { - return view; - } else { - for (var viewType in view) { - if (viewType != "info") { - if (Info.data != null && view[viewType].data != null ? Info.data == view[viewType].data - : Info.type == viewType) - return view; - } - } - } - } - return null; -} - -View.__createViewSet = function(set, chemID, viewID, _createViewSet) { - View.count++; - var view = {info:{chemID: chemID, viewID: viewID || "model_" + View.count}}; - - for (var id in Jmol._applets) { - var a = Jmol._applets[id]; - if (a._viewSet == set) - view[a._viewType] = {applet:a, data: null}; - } - View.sets[set].push(view); - return view; -} - -View.__setView = function(view, applet, isSwitch, _setView) { - // called from Jmol._searchMol and Jmol.View.setCurrentView - // to notify the applets in the set that there may be new data for them - // skip the originating applet itself and cases where the data has not changed. - // stop at first null data, because that will initiate some sort of asynchronous - // call that will be back here afterward. - - for (var viewType in view) { - if (viewType == "info") - continue; - var rec = view[viewType]; - var a = rec.applet; - var modified = (isSwitch || a != null && a._molData == ""); - - if (a == null || a == applet && !modified) - continue; // may be a mol3d required by JSV but not having a corresponding applet - var wasNull = (rec.data == null); - var haveView = (a._currentView != null); - a._currentView = view; - if (haveView && view[viewType].data == rec.data && !wasNull & !modified) - continue; - a._loadModelFromView(view); - if (wasNull) - break; - } - - // Either all are taken care of or one was null, - // in which case we have started an asynchronous - // process to get the data, and we can quit here. - // In either case, we are done. -} - -}) (Jmol.View); - -Jmol.Cache = {fileCache: {}}; - -Jmol.Cache.get = function(filename) { - return Jmol.Cache.fileCache[filename]; -} - -Jmol.Cache.put = function(filename, data) { - Jmol.Cache.fileCache[filename] = data; -} - - Jmol.Cache.setDragDrop = function(me, divname) { - Jmol.$appEvent(me, divname, "dragover", function(e) { - e = e.originalEvent; - e.stopPropagation(); - e.preventDefault(); - e.dataTransfer.dropEffect = 'copy'; - }); - Jmol.$appEvent(me, divname, "drop", function(e) { - var oe = e.originalEvent; - oe.stopPropagation(); - oe.preventDefault(); - var file = oe.dataTransfer.files[0]; - if (file == null) { - // FF and Chrome will drop an image here - // but it will be only a URL, not an actual file. - try { - file = "" + oe.dataTransfer.getData("text"); - if (file.indexOf("file:/") == 0 || file.indexOf("http:/") == 0 || file.indexOf("https:/") == 0) { - me._scriptLoad(file); - return; - } - } catch(e) { - return; - } - // some other format - return; - } - // MSIE will drop an image this way, though, and load it! - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { - var cacheName = "cache://DROP_" + file.name; - var bytes = Clazz.newByteArray(-1, evt.target.result); - if (divname == "console_input") { - var s = String.instantialize(bytes); - Jmol.$(me,divname).val(s.indexOf('\0') < 0 ? s : bytes.length + " bytes"); - return; - } - if (!cacheName.endsWith(".spt")) - me._appletPanel.cacheFileByName("cache://DROP_*",false); - if (me._viewType == "JSV" || cacheName.endsWith(".jdx")) // shared by Jmol and JSV - Jmol.Cache.put(cacheName, bytes); - else - me._appletPanel.cachePut(cacheName, bytes); - var xym = Jmol._jsGetXY(me._canvas, e); - var retType = [null]; - if(xym && (!me._appletPanel.setStatusDragDropped || me._appletPanel.setStatusDragDropped(0, xym[0], xym[1], cacheName, retType))) { - me._appletPanel.openFileAsyncSpecialType(cacheName, 1, retType[0]); - } - } - }; - reader.readAsArrayBuffer(file); - }); - } - -})(Jmol, jQuery); -Jmol._debugCode = (document && document.location && document.location.href.indexOf("j2sdebugcode") >=0); -// JSmol.js -- Jmol pure JavaScript version -// author: Bob Hanson, hansonr@stolaf.edu 4/16/2012 -// author: Takanori Nakane biochem_fan 6/12/2012 - -// BH 2022.12.16 adds key press listener for ModelKit -// BH 2021.04.09 fix _cover(false) script in getAppletHtml() to be img onerror -// BH 12/17/2015 4:43:05 PM adding Jmol._requestRepaint to allow for MSIE9 not having 3imationFrame -// BH 12/13/2015 11:44:39 AM using requestAnimationFrame instead of setTimeout (fixes Chrome slowness) -// BH 10/12/2015 1:15:39 PM fix for set echo image in JavaScript -// BH 6/12/2015 6:08:08 AM image loading from PNGJ file bytes using data uri not working -// BH 3/28/2015 6:18:33 AM refactoring to generalize for non-Jmol-related SwingJS applications -// BH 9/6/2014 5:42:32 PM two-point gestures broken -// BH 5/8/2014 11:16:40 AM j2sPath starting with "/" fails to add idiom -// BH 1/16/2014 8:44:03 PM __execDelayMS = 100; // FF bug when loading into a tab that is not -// immediately focused and not using jQuery for adding the applet and having -// multiple applets. -// BH 12/6/2013 10:12:30 AM adding corejmoljsv.z.js -// BH 9/17/2013 10:18:40 AM file transfer functions moved to JSmolCore -// BH 3/5/2013 9:54:16 PM added support for a cover image: Info.coverImage, coverScript, coverTitle, deferApplet, deferUncover -// BH 1/3/2013 4:54:01 AM mouse binding should return false -- see d.bind(...), and d.bind("contextmenu") is not necessary - -// This library requires prior inclusion of - -// jQuery 9 or higher -// JSmoljQueryExt.js -// JSmolCore.js -// j2sjmol.js (Clazz and associated classes) - -// these: -// -// JSmolApplet.js -// JSmolApi.js -// JSmolThree.js -// JSmolGLmol.js -// -// are optional - -;(function (Jmol) { - - Jmol._isAsync = false; // testing only - Jmol._asyncCallbacks = {}; - - Jmol._coreFiles = []; // required for package.js - - -/////////////////// -// This section provides an asynchronous loading sequence -// - -// methods and fields starting with double underscore are private to this .js file - - var __clazzLoaded = false; - var __execLog = []; - var __execStack = []; - var __execTimer = 0; - var __coreSet = []; - var __coreMore = []; - var __execDelayMS = 100; // must be > 55 ms for FF - - var __nextExecution = function(trigger) { - arguments.length || (trigger = true); - delete __execTimer; - var es = __execStack; - var e; - while (es.length > 0 && (e = es[0])[4] == "done") - es.shift(); - if (es.length == 0) - return; - if (!Jmol._isAsync && !trigger) { - setTimeout(__nextExecution,10) - return; - } - e.push("done"); - var s = "JSmol exec " + e[0]._id + " " + e[3] + " " + e[2]; - if (self.System) - System.out.println(s); - //alert(s) - if (self.console)console.log(s + " -- OK") - __execLog.push(s); - e[1](e[0],e[2]); - }; - - var __loadClazz = function(applet) { - if (!__clazzLoaded) { - __clazzLoaded = true; - // create the Clazz object - LoadClazz(); - if (applet._noMonitor) - Clazz._LoaderProgressMonitor.showStatus = function() {} - LoadClazz = null; - if (applet.__Info.uncompressed) - Clazz.loadClass(); // for now; allows for no compression - Clazz._Loader.onGlobalLoaded = function (file) { - // not really.... just nothing more yet to do yet - Clazz._LoaderProgressMonitor.showStatus("Application loaded.", true); - if (!Jmol._debugCode || !Jmol.haveCore) { - Jmol.haveCore = true; - __nextExecution(); - } - }; - // load package.js and j2s/core/core.z.js - Clazz._Loader.loadPackageClasspath("java", null, true, __nextExecution); - return; - } - __nextExecution(); - }; - - var __loadClass = function(applet, javaClass) { - Clazz._Loader.loadClass(javaClass, function() {__nextExecution()}); - }; - - Jmol.showExecLog = function() { return __execLog.join("\n") }; - - Jmol._addExec = function(e) { - e[1] || (e[1] = __loadClass); - var s = "JSmol load " + e[0]._id + " " + e[3]; - if (self.console)console.log(s + "...") - __execLog.push(s); - __execStack.push(e); - } - - Jmol._addCoreFile = function(type, path, more) { - - // BH 3/15: idea here is that when both Jmol and JSV are present, - // we want to load a common core file -- jmoljsv.z.js -- - // instead of just one. Otherwise we do a lot of duplication. - // It is not clear how this would play with other concurrent - // apps. So this will take some thinking. But the basic idea is that - // core file to load is - - type = type.toLowerCase().split(".")[0]; // package name only - - // return if type is already part of the set. - if (__coreSet.join("").indexOf(type) >= 0) return; - - // create a concatenated lower-case name for a core file that includes - // all Java applets on the page - - __coreSet.push(type); - __coreSet.sort(); - Jmol._coreFiles = [path + "/core/core" + __coreSet.join("") + ".z.js" ]; - if (more && (more = more.split(" "))) - for (var i = 0; i < more.length; i++) - if (__coreMore.join("").indexOf(more[i]) < 0) - __coreMore.push(path + "/core/core" + more[i] + ".z.js") - for (var i = 0; i < __coreMore.length; i++) - Jmol._coreFiles.push(__coreMore[i]); - } - - Jmol._Canvas2D = function(id, Info, type, checkOnly){ - // type: Jmol or JSV - this._uniqueId = ("" + Math.random()).substring(3); - this._id = id; - this._is2D = true; - this._isJava = false; - this._jmolType = "Jmol._Canvas2D (" + type + ")"; - this._isLayered = Info._isLayered || false; - this._isSwing = Info._isSwing || false; - this._isJSV = Info._isJSV || false; - this._isAstex = Info._isAstex || false; - this._platform = Info._platform || ""; - if (checkOnly) - return this; - window[id] = this; - this._createCanvas(id, Info); - if (!Jmol._document || this._deferApplet) - return this; - this._init(); - return this; - }; - - Jmol._setAppletParams = function(availableParams, params, Info, isHashtable) { - for (var i in Info) - if(!availableParams || availableParams.indexOf(";" + i.toLowerCase() + ";") >= 0){ - if (Info[i] == null || i == "language" && !Jmol.featureDetection.supportsLocalization()) - continue; - if (isHashtable) - params.put(i, (Info[i] === true ? Boolean.TRUE: Info[i] === false ? Boolean.FALSE : Info[i])) - else - params[i] = Info[i]; - } - } - - Jmol._jsSetPrototype = function(proto) { - proto._init = function() { - this._setupJS(); - this._showInfo(true); - if (this._disableInitialConsole) - this._showInfo(false); - }; - - proto._createCanvas = function(id, Info, glmol) { - Jmol._setObject(this, id, Info); - if (glmol) { - this._GLmol = glmol; - this._GLmol.applet = this; - this._GLmol.id = this._id; - } - var t = Jmol._getWrapper(this, true); - if (this._deferApplet) { - } else if (Jmol._document) { - Jmol._documentWrite(t); - this._newCanvas(false); - t = ""; - } else { - this._deferApplet = true; - t += ''; - } - t += Jmol._getWrapper(this, false); - if (Info.addSelectionOptions) - t += Jmol._getGrabberOptions(this); - if (Jmol._debugAlert && !Jmol._document) - alert(t); - this._code = Jmol._documentWrite(t); - }; - - proto._newCanvas = function(doReplace) { - if (this._is2D) - this._createCanvas2d(doReplace); - else - this._GLmol.create(); - }; - -//////// swingjs.api.HTML5Applet interface - proto._getHtml5Canvas = function() { return this._canvas }; - proto._getWidth = function() { return this._canvas.width }; - proto._getHeight = function() { return this._canvas.height }; - proto._getContentLayer = function() { return Jmol.$(this, "contentLayer")[0] }; - proto._repaintNow = function() { Jmol.repaint(this, false) }; -//////// - - - proto._createCanvas2d = function(doReplace) { - var container = Jmol.$(this, "appletdiv"); - //if (doReplace) { - - try { - container[0].removeChild(this._canvas); - if (this._canvas.frontLayer) - container[0].removeChild(this._canvas.frontLayer); - if (this._canvas.rearLayer) - container[0].removeChild(this._canvas.rearLayer); - if (this._canvas.contentLayer) - container[0].removeChild(this._canvas.contentLayer); - Jmol._jsUnsetMouse(this._mouseInterface); - } catch (e) {} - //} - var w = Math.round(container.width()); - var h = Math.round(container.height()); - var canvas = document.createElement( 'canvas' ); - canvas.tabIndex = 1; - canvas.outline = "none"; - canvas.applet = this; - - this._canvas = canvas; - canvas.style.width = "100%"; - canvas.style.height = "100%"; - canvas.width = w; - canvas.height = h; // w and h used in setScreenDimension - canvas.id = this._id + "_canvas2d"; - container.append(canvas); - Jmol._$(canvas.id).css({"z-index":Jmol._getZ(this, "main")}); - if (this._isLayered){ - var img = document.createElement("div"); - canvas.contentLayer = img; - img.id = this._id + "_contentLayer"; - container.append(img); - Jmol._$(img.id).css({zIndex:Jmol._getZ(this, "image"),position:"absolute",left:"0px",top:"0px", - width:(this._isSwing ? w : 0) + "px", height:(this._isSwing ? h : 0) +"px", overflow:"hidden"}); - if (this._isSwing) { - var d = document.createElement("div"); - d.id = this._id + "_swingdiv"; - Jmol._$(this._id + "_appletinfotablediv").append(d); - Jmol._$(d.id).css({zIndex:Jmol._getZ(this, "rear"),position:"absolute",left:"0px",top:"0px", width:w +"px", height:h+"px", overflow:"hidden"}); - this._mouseInterface = canvas.contentLayer; - canvas.contentLayer.applet = this; - } else { - this._mouseInterface = this._getLayer("front", container, w, h, false); - } - //this._getLayer("rear", container, w, h, true); - //Jmol._$(canvas.id).css({background:"rgb(0,0,0,0.001)", "z-index":Jmol._z.main}); - } else { - this._mouseInterface = canvas; - } - Jmol._jsSetMouse(this._mouseInterface); - } - - proto._getLayer = function(name, container, w, h, isOpaque) { - var c = document.createElement("canvas"); - this._canvas[name + "Layer"] = c; - c.style.width = "100%"; - c.style.height = "100%"; - c.id = this._id + "_" + name + "Layer"; - c.width = w; - c.height = h; // w and h used in setScreenDimension - container.append(c); - c.applet = this; - Jmol._$(c.id).css({background:(isOpaque ? "rgb(0,0,0,1)" : "rgb(0,0,0,0.001)"), "z-index": Jmol._getZ(this,name),position:"absolute",left:"0px",top:"0px",overflow:"hidden"}); - return c; - } - - - proto._setupJS = function() { - window["j2s.lib"] = { - base : this._j2sPath + "/", - alias : ".", - console : this._console, - monitorZIndex : Jmol._getZ(this, "monitorZIndex") - }; - var isFirst = (__execStack.length == 0); - if (isFirst) - Jmol._addExec([this, __loadClazz, null, "loadClazz"]); - this._addCoreFiles(); - Jmol._addExec([this, this.__startAppletJS, null, "start applet"]) - this._isSigned = true; // access all files via URL hook - this._ready = false; - this._applet = null; - this._canScript = function(script) {return true;}; - this._savedOrientations = []; - __execTimer && clearTimeout(__execTimer); - __execTimer = setTimeout(__nextExecution, __execDelayMS); - }; - - proto.__startAppletJS = function(applet) { - if (Jmol._version.indexOf("$Date: ") == 0) - Jmol._version = (Jmol._version.substring(7) + " -").split(" -")[0] + " (JSmol/j2s)" - var viewerOptions = Clazz._4Name("java.util.Hashtable").newInstance(); - Jmol._setAppletParams(applet._availableParams, viewerOptions, applet.__Info, Boolean.TRUE); - viewerOptions.put("appletReadyCallback","Jmol._readyCallback"); - viewerOptions.put("applet", Boolean.TRUE); - viewerOptions.put("name", applet._id);// + "_object"); - viewerOptions.put("syncId", Jmol._syncId); - if (Jmol._isAsync) - viewerOptions.put("async", Boolean.TRUE); - if (applet._color) - viewerOptions.put("bgcolor", applet._color); - if (applet._startupScript) - viewerOptions.put("script", applet._startupScript) - if (Jmol._syncedApplets.length) - viewerOptions.put("synccallback", "Jmol._mySyncCallback"); - viewerOptions.put("signedApplet", "true"); - viewerOptions.put("platform", applet._platform); - if (applet._is2D) - viewerOptions.put("display",applet._id + "_canvas2d"); - - // viewerOptions.put("repaintManager", "J.render"); - viewerOptions.put("documentBase", document.location.href); - var codePath = applet._j2sPath + "/"; - - if (codePath.indexOf("://") < 0) { - var base = document.location.href.split("#")[0].split("?")[0].split("/"); - if (codePath.indexOf("/") == 0) - base = [base[0], codePath.substring(1)]; - else - base[base.length - 1] = codePath; - codePath = base.join("/"); - } - applet._j2sFullPath = codePath.substring(0, codePath.length-1); - viewerOptions.put("codePath", codePath); - Jmol._registerApplet(applet._id, applet); - try { - applet._newApplet(viewerOptions); - } catch (e) { - var s = (Jmol._isAsync ? "normal async abort? from " : "") + e; - if (Jmol._debugCode) - alert(s); - System.out.println(s); - return; - } - - applet._jsSetScreenDimensions(); - __nextExecution(); - }; - - if (!proto._restoreState) - proto._restoreState = function(clazzName, state) { - // applet-dependent - } - - proto._jsSetScreenDimensions = function() { - if (!this._appletPanel)return - // strangely, if CTRL+/CTRL- are used repeatedly, then the - // applet div can be not the same size as the canvas if there - // is a border in place. - var d = Jmol._getElement(this, (this._is2D ? "canvas2d" : "canvas")); - this._appletPanel.setScreenDimension(d.width, d.height); - }; - - proto._show = function(tf) { - Jmol.$setVisible(Jmol.$(this,"appletdiv"), tf); - if (tf) - Jmol.repaint(this, true); - }; - - proto._canScript = function(script) {return true}; - proto.equals = function(a) { return this == a }; - proto.clone = function() { return this }; - proto.hashCode = function() { return parseInt(this._uniqueId) }; - - - proto._processGesture = function(touches) { - return this._appletPanel.processTwoPointGesture(touches); - } - - proto._processEvent = function(type, xym) { - this._appletPanel.processMouseEvent(type,xym[0],xym[1],xym[2],System.currentTimeMillis()); - } - - proto._processKeyEvent = function(type, xym, ev) { - this._appletPanel.processKeyEvent({ getID: function() { return type; }, - getKeyCode: function(){ return ev.keyCode; }, - getModifiers: function() { return xym[2]; }, - consume: function(){}}); - } - - proto._resize = function() { - var s = "__resizeTimeout_" + this._id; - // only at end - if (Jmol[s]) - clearTimeout(Jmol[s]); - var me = this; - Jmol[s] = setTimeout(function() {Jmol.repaint(me, true);Jmol[s]=null}, 100); - } - - return proto; - }; - - Jmol.repaint = function(applet, asNewThread) { - // JmolObjectInterface - // asNewThread: true is from RepaintManager.repaintNow() - // false is from Repaintmanager.requestRepaintAndWait() - // called from apiPlatform Display.repaint() - - //alert("_repaint " + Clazz.getStackTrace()) - if (!applet || !applet._appletPanel)return; - - // asNewThread = false; - var container = Jmol.$(applet, "appletdiv"); - var w = Math.round(container.width()); - var h = Math.round(container.height()); - if (applet._is2D && (applet._canvas.width != w || applet._canvas.height != h)) { - applet._newCanvas(true); - applet._appletPanel.setDisplay(applet._canvas); - } - applet._appletPanel.setScreenDimension(w, h); - var f = function(){ - if (applet._appletPanel.paint) - applet._appletPanel.paint(null); - else - applet._appletPanel.update(null) - }; - if (asNewThread) { - requestAnimationFrame(f); // requestAnimationFrame or (MSIE 9) setTimeout - } else { - f(); - } - // System.out.println(applet._appletPanel.getFullName()) - } - - /** - * loadImage is called for asynchronous image loading. - * If bytes are not null, they are from a ZIP file. They are processed sychronously - * here using an image data URI. Can all browsers handle MB of data in data URI? - * - */ - Jmol.loadImage = function(platform, echoName, path, bytes, fOnload, image) { - // JmolObjectInterface - var id = "echo_" + echoName + path + (bytes ? "_" + bytes.length : ""); - var canvas = Jmol.getHiddenCanvas(platform.vwr.html5Applet, id, 0, 0, false, true); -// System.out.println(["JSmol.js loadImage ",id,path,canvas,image]) - if (canvas == null) { - if (image == null) { - image = new Image(); - if (bytes == null) { - image.onload = function() {Jmol.loadImage(platform, echoName, path, null, fOnload, image)}; - image.src = path; - return null; - } - System.out.println("Jsmol.js Jmol.loadImage using data URI for " + id) - image.src = (typeof bytes == "string" ? bytes : - "data:" + JU.Rdr.guessMimeTypeForBytes(bytes) + ";base64," + JU.Base64.getBase64(bytes)); - } - var width = image.width; - var height = image.height; - if (echoName == "webgl") { - // will be antialiased - width /= 2; - height /= 2; - } - canvas = Jmol.getHiddenCanvas(platform.vwr.html5Applet, id, width, height, true, false); - canvas.imageWidth = width; - canvas.imageHeight = height; - canvas.id = id; - canvas.image=image; - Jmol.setCanvasImage(canvas, width, height); - // return a null canvas and the error in path if there is a problem - } else { - System.out.println("Jsmol.js Jmol.loadImage reading cached image for " + id) - } - return (bytes == null? fOnload(canvas,path) : canvas); - }; - -Jmol._canvasCache = {}; - - Jmol.getHiddenCanvas = function(applet, id, width, height, forceNew, checkOnly) { - id = applet._id + "_" + id; - var d = Jmol._canvasCache[id]; - if (checkOnly) - return d; - if (forceNew || !d || d.width != width || d.height != height) { - d = document.createElement( 'canvas' ); - // for some reason both these need to be set, or maybe just d.width? - d.width = d.style.width = width; - d.height = d.style.height = height; - d.id = id; - Jmol._canvasCache[id] = d; - //System.out.println("JSmol.js loadImage setting cache" + id + " to " + d) - } - - return d; - } - - Jmol.setCanvasImage = function(canvas, width, height) { - // called from org.jmol.awtjs2d.Platform - canvas.buf32 = null; - canvas.width = width; - canvas.height = height; - canvas.getContext("2d").drawImage(canvas.image, 0, 0, canvas.image.width, canvas.image.height, 0, 0, width, height); - }; - - Jmol.applyFunc = function(f,a) { - // JmolObjectInterface - return f(a); - } - -})(Jmol); -// JmolApplet.js -- Jmol._Applet and Jmol._Image - -// BH 2022.08.25 fixing ?j2sdebugcode to allow menu and console -// BH 2022.01.23 updated _availableParams callbacks -// BH 1/28/2018 7:15:09 AM adding _notifyAudioEnded -// BH 2/14/2016 12:31:02 PM fixed local reader not disappearing after script call -// BH 2/14/2016 12:30:41 PM Info.appletLoadingImage: "j2s/img/JSmol_spinner.gif", // can be set to "none" or some other image -// BH 2/14/2016 12:27:09 PM Jmol.setCursor, proto._getSpinner -// BH 1/15/2016 4:23:14 PM adding Info.makeLiveImage -// BH 4/17/2015 2:33:32 PM update for SwingJS -// BH 10/19/2014 8:08:51 PM moved applet._cover and applet._displayCoverImage to -// BH 5/8/2014 11:20:21 AM trying to fix AH nd JG problem with multiple applets -// BH 1/27/2014 8:36:43 AM adding Info.viewSet -// BH 12/13/2013 9:04:53 AM _evaluate DEPRECATED (see JSmolApi.js Jmol.evaulateVar -// BH 11/24/2013 11:41:31 AM streamlined createApplet, with added JNLP for local reading -// BH 10/11/2013 7:17:10 AM streamlined and made consistent with JSV and JSME -// BH 7/16/2012 1:50:03 PM adds server-side scripting for image -// BH 8/11/2012 11:00:01 AM adds Jmol._readyCallback for MSIE not in Quirks mode -// BH 8/12/2012 3:56:40 AM allows .min.png to be replaced by .all.png in Image file name -// BH 8/13/2012 6:16:55 PM fix for no-java message not displaying -// BH 11/18/2012 1:06:39 PM adds option ">" in database query box for quick command execution -// BH 12/17/2012 6:25:00 AM change ">" option to "!" - -;(function (Jmol, document) { - - // _Applet -- the main, full-featured, Jmol object - - Jmol._Applet = function(id, Info, checkOnly){ - window[id] = this; - this._jmolType = "Jmol._Applet" + (Info.isSigned ? " (signed)" : ""); - this._viewType = "Jmol"; - this._isJava = true; - this._syncKeyword = "Select:"; - this._availableParams = ";progressbar;progresscolor;boxbgcolor;boxfgcolor;allowjavascript;boxmessage;\ - ;animframecallback;appletreadycallback;atommovedcallback;audiocallback;\ - ;clickcallback;dragdropcallback;echocallback;errorcallback;evalcallback;hovercallback;\ - ;imagecallback;loadstructcallback;measurecallback;messagecallback;minimizationcallback;modelkitcallback;pickcallback;\ - ;resizecallback;scriptcallback;selectcallback;servicecallback;structuremodifiedcallback;synccallback;\ - ;statusform;statustext;statustextarea;usecommandthread;syncid;appletid;startupscript;language;menufile;"; - if (checkOnly) - return this; - this._isSigned = Info.isSigned; - this._readyFunction = Info.readyFunction; - this._ready = false; - this._isJava = true; - this._isInfoVisible = false; - this._applet = null; - this._memoryLimit = Info.memoryLimit || 512; - this._canScript = function(script) {return true;}; - this._savedOrientations = []; - this._initialize = function(jarPath, jarFile) { - var doReport = false; - Jmol._jarFile && (jarFile = Jmol._jarFile); - if(this._jarFile) { - var f = this._jarFile; - if(f.indexOf("/") >= 0) { - alert ("This web page URL is requesting that the applet used be " + f + ". This is a possible security risk, particularly if the applet is signed, because signed applets can read and write files on your local machine or network."); - var ok = prompt("Do you want to use applet " + f + "? ", "yes or no") - if(ok == "yes") { - jarPath = f.substring(0, f.lastIndexOf("/")); - jarFile = f.substring(f.lastIndexOf("/") + 1); - } else { - doReport = true; - } - } else { - jarFile = f; - } - this_isSigned = Info.isSigned = (jarFile.indexOf("Signed") >= 0); - } - this._jarPath = Info.jarPath = jarPath || "."; - this._jarFile = Info.jarFile = (typeof(jarFile) == "string" ? jarFile : (jarFile ? "JmolAppletSigned" : "JmolApplet") + "0.jar"); - if (doReport) - alert ("The web page URL was ignored. Continuing using " + this._jarFile + ' in directory "' + this._jarPath + '"'); - Jmol.controls == undefined || Jmol.controls._onloadResetForms(); - } - this._create(id, Info); - return this; - } - - ;(function(Applet, proto) { - Applet._get = function(id, Info, checkOnly) { - - // note that the variable name the return is assigned to MUST match the first parameter in quotes - // applet = Jmol.getApplet("applet", Info) - - checkOnly || (checkOnly = false); - Info || (Info = {}); - var DefaultInfo = { - color: "#FFFFFF", // applet object background color, as for older jmolSetBackgroundColor(s) - width: 300, - height: 300, - addSelectionOptions: false, - serverURL: "http://your.server.here/jsmol.php", - defaultModel: "", - script: null, - src: null, - readyFunction: null, - use: "HTML5",//other options include JAVA, WEBGL, and IMAGE - jarPath: "java", - jarFile: "JmolApplet0.jar", - isSigned: false, - j2sPath: "j2s", - coverImage: null, // URL for image to display - makeLiveImage: null, // URL for small image to click to make live (defaults to j2s/img/play_make_live.jpg) - coverTitle: "", // tip that is displayed before model starts to load - coverCommand: "", // Jmol command executed upon clicking image - deferApplet: false, // true == the model should not be loaded until the image is clicked - deferUncover: false, // true == the image should remain until command execution is complete - disableJ2SLoadMonitor: false, - disableInitialConsole: true, // new default since now we have the spinner 2/14/2016 12:26:28 PM - //appletLoadingImage: "j2s/img/JSmol_spinner.gif", // can be set to "none" or some other image - debug: false - }; - Jmol._addDefaultInfo(Info, DefaultInfo); - Jmol._debugAlert = Info.debug; - - Info.serverURL && (Jmol._serverUrl = Info.serverURL); - - var javaAllowed = false; - var applet = null; - var List = Info.use.toUpperCase().split("#")[0].split(" "); - for (var i = 0; i < List.length; i++) { - switch (List[i]) { - case "JAVA": - javaAllowed = true; - if (Jmol.featureDetection.supportsJava()) - applet = new Applet(id, Info, checkOnly); - break; - case "WEBGL": - applet = Applet._getCanvas(id, Info, checkOnly, true); - break; - case "HTML5": - if (Jmol.featureDetection.allowHTML5){ - applet = Applet._getCanvas(id, Info, checkOnly, false); - } else { - List.push("JAVA"); - } - break; -// case "IMAGE": -// applet = new Jmol._Image(id, Info, checkOnly); -// break; - } - if (applet != null) - break; - } - if (applet == null) { - if (checkOnly || !javaAllowed) - applet = {_jmolType : "none" }; - else if (javaAllowed) - applet = new Applet(id, Info); - } - - // keyed to both its string id and itself - return (checkOnly ? applet : Jmol._registerApplet(id, applet)); - } - - Applet._getCanvas = function(id, Info, checkOnly, webGL) { - Info._isLayered = false; - Info._platform = "J.awtjs2d.Platform"; - if (webGL && Jmol.featureDetection.supportsWebGL()) { - Jmol._Canvas3D.prototype = Jmol.GLmol.extendApplet(Jmol._jsSetPrototype(new Applet(id, Info, true))); - return new Jmol._Canvas3D(id, Info, "Jmol", checkOnly); - } - if (!webGL) { - Jmol._Canvas2D.prototype = Jmol._jsSetPrototype(new Applet(id, Info, true)); - return new Jmol._Canvas2D(id, Info, "Jmol", checkOnly); - } - return null; - }; - - - /* AngelH, mar2007: - By (re)setting these variables in the webpage before calling Jmol.getApplet(), - a custom message can be provided (e.g. localized for user's language) when no Java is installed. - */ - Applet._noJavaMsg = - "Either you do not have Java applets enabled in your web
browser or your browser is blocking this applet.
\ - Check the warning message from your browser and/or enable Java applets in
\ - your web browser preferences, or install the Java Runtime Environment from www.java.com"; - - Applet._setCommonMethods = function(p) { - p._showInfo = proto._showInfo; - p._search = proto._search; - p._getName = proto._getName; - p._readyCallback = proto._readyCallback; - } - - Applet._createApplet = function(applet, Info, params) { - applet._initialize(Info.jarPath, Info.jarFile); - var jarFile = applet._jarFile; - var jnlp = "" - if (Jmol._isFile) { - // local installations need jnlp here and should reference JmolApplet(Signed).jar, not JmolApplet(Signed)0.jar - jarFile = jarFile.replace(/0\.jar/,".jar"); - //jnlp = " jnlp_href=\"" + jarFile.replace(/\.jar/,".jnlp") + "\""; - } - // size is set to 100% of containers' size, but only if resizable. - // Note that resizability in MSIE requires: - // - var w = (applet._containerWidth.indexOf("px") >= 0 ? applet._containerWidth : "100%"); - var h = (applet._containerHeight.indexOf("px") >= 0 ? applet._containerHeight : "100%"); - var widthAndHeight = " style=\"width:" + w + ";height:" + h + "\" "; - var attributes = "name='" + applet._id + "_object' id='" + applet._id + "_object' " + "\n" - + widthAndHeight + jnlp + "\n" - params.codebase = applet._jarPath; - params.codePath = params.codebase + "/"; - if (params.codePath.indexOf("://") < 0) { - var base = document.location.href.split("#")[0].split("?")[0].split("/"); - base[base.length - 1] = params.codePath; - params.codePath = base.join("/"); - } - params.archive = jarFile; - params.mayscript = 'true'; - params.java_arguments = "-Xmx" + Math.round(Info.memoryLimit || applet._memoryLimit) + "m"; - params.permissions = (applet._isSigned ? "all-permissions" : "sandbox"); - params.documentLocation = document.location.href; - params.documentBase = document.location.href.split("#")[0].split("?")[0]; - - params.jarPath = Info.jarPath; - Jmol._syncedApplets.length && (params.synccallback = "Jmol._mySyncCallback"); - applet._startupScript && (params.script = applet._startupScript); - var t = "\n"; - for (var i in params) - if(params[i]) - t += " \n"; - if (Jmol.featureDetection.useIEObject || Jmol.featureDetection.useHtml4Object) { - t = "" - : " type='application/x-java-applet'>") - + t + "

\n" + Applet._noJavaMsg + "

\n"; - } else { // use applet tag - t = "\n" - + t + "
\n" - + Applet._noJavaMsg + "
\n"; - } - if (applet._deferApplet) - applet._javaCode = t, t=""; - t = Jmol._getWrapper(applet, true) + t + Jmol._getWrapper(applet, false) - + (Info.addSelectionOptions ? Jmol._getGrabberOptions(applet) : ""); - if (Jmol._debugAlert) - alert (t); - applet._code = Jmol._documentWrite(t); - } - - proto._newApplet = function(viewerOptions) { - if (!this._is2D) - viewerOptions.put("script", (viewerOptions.get("script") || "") + ";set multipleBondSpacing 0.35;"); - this._viewerOptions = viewerOptions; - return new J.appletjs.Jmol(viewerOptions); - } - - proto._addCoreFiles = function() { - Jmol._addCoreFile("jmol" + (Jmol._debugCode ? "debug" : ""), this._j2sPath, this.__Info.preloadCore); - if (Jmol._debugCode) { - Jmol._addCoreFile("jmoldebug", this._j2sPath, this.__Info.preloadCore); - } - if (!this._is2D) { - Jmol._addExec([this, null, "J.export.JSExporter","load JSExporter"]) - // Jmol._addExec([this, this.__addExportHook, null, "addExportHook"]) - } - if (Jmol._debugCode) { - Jmol._addExec([this, null, "J.appletjs.Jmol", "load Jmol"]); - } - } - - proto._create = function(id, Info){ - Jmol._setObject(this, id, Info); - var params = { - syncId: Jmol._syncId, - progressbar: "true", - progresscolor: "blue", - boxbgcolor: this._color || "black", - boxfgcolor: "white", - boxmessage: "Downloading JmolApplet ...", - script: (this._color ? "background \"" + this._color +"\"": ""), - code: "JmolApplet.class" - }; - - Jmol._setAppletParams(this._availableParams, params, Info); - function sterilizeInline(model) { - model = model.replace(/\r|\n|\r\n/g, (model.indexOf("|") >= 0 ? "\\/n" : "|")).replace(/'/g, "'"); - if(Jmol._debugAlert) - alert ("inline model:\n" + model); - return model; - } - - params.loadInline = (Info.inlineModel ? sterilizeInline(Info.inlineModel) : ""); - params.appletReadyCallback = "Jmol._readyCallback"; - if (Jmol._syncedApplets.length) - params.synccallback = "Jmol._mySyncCallback"; - params.java_arguments = "-Xmx" + Math.round(Info.memoryLimit || this._memoryLimit) + "m"; - - this._initialize(Info.jarPath, Info.jarFile); - Applet._createApplet(this, Info, params); - } - - proto._restoreState = function(clazzName, state) { - System.out.println("\n\nasynchronous restore state for " + clazzName + " " + state) - var applet = this; - var vwr = applet._applet && applet._applet.viewer; - switch (state) { - case "setOptions": - return function(_setOptions) {applet.__startAppletJS(applet)}; - case "render": - return function() {setTimeout(function(){vwr.refresh(2)},10)}; - default: - switch (clazzName) { - // debug mode only, when core.z.js has not been loaded and prior to start - case "J.shape.Balls": - case "J.shape.Sticks": - case "J.shape.Frank": - return null; - } - - //if (vwr.rm.repaintPending) - //return function() {setTimeout(function(){vwr.refresh(2)},10)}; - if (vwr && vwr.isScriptExecuting && vwr.isScriptExecuting()) { - if (Jmol._asyncCallbacks[clazzName]) { - System.out.println("...ignored"); - return 1; - } - var sc = vwr.getEvalContextAndHoldQueue(vwr.eval); - var pc = sc.pc - 1; - sc.asyncID = clazzName; - Jmol._asyncCallbacks[clazzName] = function(pc) {sc.pc=pc; System.out.println("sc.asyncID="+sc.asyncID+" sc.pc = " + sc.pc);vwr.eval.resumeEval(sc)}; - vwr.eval.pc = vwr.eval.pcEnd; - System.out.println("setting resume for pc=" + sc.pc + " " + clazzName + " to " + Jmol._asyncCallbacks[clazzName] + "//" ) - return function() {System.out.println("resuming " + clazzName + " " + Jmol._asyncCallbacks[clazzName]);Jmol._asyncCallbacks[clazzName](pc)}; - } - System.out.println(clazzName + "?????????????????????" + state) - return function() {setTimeout(function(){vwr.refresh(2)},10)}; - //return null; - } - } - - proto._notifyAudioEnded = function(htParams) { - this._applet.notifyAudioEnded(htParams); - } - - proto._readyCallback = function(id, fullid, isReady) { - if (!isReady) - return; // ignore -- page is closing - Jmol._setDestroy(this); - this._ready = true; - var script = this._readyScript; - if (this._defaultModel) - Jmol._search(this, this._defaultModel, (script ? ";" + script : "")); - else if (script) - this._script(script); - else if (this._src) - this._script('load "' + this._src + '"'); - this._showInfo(true); - this._showInfo(false); - Jmol.Cache.setDragDrop(this, "appletdiv"); - this._readyFunction && this._readyFunction(this); - Jmol._setReady(this); - var app = this._2dapplet; - if (app && app._isEmbedded && app._ready && app.__Info.visible) { - var me = this; - // for some reason, JSME doesn't get the width/height correctly the first time - me._show2d(true);me._show2d(false);me._show2d(true); - } - Jmol._hideLoadingSpinner(this); - } - - proto._showInfo = function(tf) { - if(tf && this._2dapplet) - this._2dapplet._show(false); - Jmol.$html(Jmol.$(this, "infoheaderspan"), this._infoHeader); - if (this._info) - Jmol.$html(Jmol.$(this, "infodiv"), this._info); - if ((!this._isInfoVisible) == (!tf)) - return; - this._isInfoVisible = tf; - // 1px does not work for MSIE - if (this._isJava) { - var x = (tf ? 2 : "100%"); - Jmol.$setSize(Jmol.$(this, "appletdiv"), x, x); - } - Jmol.$setVisible(Jmol.$(this, "infotablediv"), tf); - Jmol.$setVisible(Jmol.$(this, "infoheaderdiv"), tf); - this._show(!tf); - } - - proto._show2d = function(tf) { - this._2dapplet._show2d(tf); - if (this._2dapplet._isEmbedded) { - this._showInfo(false); - this._show(!tf); - // for whatever reason this must be here - this._2dapplet.__showContainer(true, true); - } - } - - proto._getSpinner = function() { - return (this.__Info.appletLoadingImage || this._j2sPath + "/img/JSmol_spinner.gif"); - } - - proto._getAtomCorrelation = function(molData, isC13) { - // get the first atom mapping available by loading the model structure into model 2, - - var n = this._evaluate("{*}.count"); - if (n == 0)return; - - this._loadMolData(molData, "atommap = compare({1.1} {2.1} 'MAP' " + (isC13 ? "" : "'H'") + "); zap 2.1", true); - var map = this._evaluate("atommap"); - var A = []; - var B = []; - // these are Jmol atom indexes. The second number will be >= n, and all must be incremented by 1. - for (var i = 0; i < map.length; i++) { - var c = map[i]; - A[c[0] + 1] = c[1] - n + 1; - B[c[1] - n + 1] = c[0] + 1; - } - return {fromJmol:A, toJmol:B}; // forward and rev. - } - - proto._show = function(tf) { - var x = (!tf ? 2 : "100%"); - Jmol.$setSize(Jmol.$(this, "object"), x, x); - if (!this._isJava) - Jmol.$setVisible(Jmol.$(this, "appletdiv"), tf); - } - - proto._clearConsole = function () { - if (this._console == this._id + "_infodiv") - this.info = ""; - if (!self.Clazz)return; - Jmol._setConsoleDiv(this._console); - Clazz.Console.clear(); - } - - - proto._addScript = function(script) { - this._readyScript || (this.readyScript = ""); - this._readyScript && (this._readyScript += ";"); - this._readyScript += script; - return true; - } - - proto._setCallback = function(name, func) { - this._applet.setCallback(name, func); - } - - proto._script = function(script) { - if (!this._ready) - return this._addScript(script); - Jmol._setConsoleDiv(this._console); - Jmol._hideLocalFileReader(this); - this._applet.script(script); - } - - proto._syncScript = function(script) { - this._applet.syncScript(script); - } - - proto._scriptCheck = function(script) { - return this._ready && this._applet.scriptCheck(script); - } - - proto._scriptWait = function(script, noReturn) { - var Ret = this._scriptWaitAsArray(script); - var s = ""; - if (!noReturn) - for(var i = Ret.length; --i >= 0; ) - for(var j = 0, jj = Ret[i].length; j < jj; j++) - s += Ret[i][j] + "\n"; - return s; - } - - proto._scriptEcho = function(script) { - // returns a newline-separated list of all echos from a script - var Ret = this._scriptWaitAsArray(script); - var s = ""; - for(var i = Ret.length; --i >= 0; ) - for(var j = Ret[i].length; --j >= 0; ) - if(Ret[i][j][1] == "scriptEcho") - s += Ret[i][j][3] + "\n"; - return s.replace(/ \| /g, "\n"); - } - - proto._scriptMessage = function(script) { - // returns a newline-separated list of all messages from a script, ending with "script completed\n" - var Ret = this._scriptWaitAsArray(script); - var s = ""; - for(var i = Ret.length; --i >= 0; ) - for(var j = Ret[i].length; --j >= 0; ) - if(Ret[i][j][1] == "scriptStatus") - s += Ret[i][j][3] + "\n"; - return s.replace(/ \| /g, "\n"); - } - - proto._scriptWaitOutput = function(script) { - var ret = ""; - try { - if(script) { - ret += this._applet.scriptWaitOutput(script); - } - } catch(e) { - } - return ret; - } - - proto._scriptWaitAsArray = function(script) { - var ret = ""; - try { - this._getStatus("scriptEcho,scriptMessage,scriptStatus,scriptError"); - if(script) { - ret += this._applet.scriptWait(script); - ret = Jmol._evalJSON(ret, "jmolStatus"); - if( typeof ret == "object") - return ret; - } - } catch(e) { - } - return [[ret]]; - } - - proto._getStatus = function(strStatus) { - return Jmol._sortMessages(this._getPropertyAsArray("jmolStatus",strStatus)); - } - - proto._getPropertyAsArray = function(sKey,sValue) { - return Jmol._evalJSON(this._getPropertyAsJSON(sKey,sValue),sKey); - } - - proto._getPropertyAsString = function(sKey,sValue) { - sValue == undefined && ( sValue = ""); - return this._applet.getPropertyAsString(sKey, sValue) + ""; - } - - proto._getPropertyAsJSON = function(sKey,sValue) { - sValue == undefined && ( sValue = ""); - try { - return (this._applet.getPropertyAsJSON(sKey, sValue) + ""); - } catch(e) { - return ""; - } - } - - proto._getPropertyAsJavaObject = function(sKey,sValue) { - sValue == undefined && ( sValue = ""); - return this._applet.getProperty(sKey,sValue); - } - - proto._evaluate = function(expr) { - expr != null || (expr = ""); - return this._getPropertyAsArray("variableInfo", expr); - - } - - proto._evaluateDEPRECATED = function(molecularMath) { // DEPRECATED!!! - // DEPRECATED!!! - //carries out molecular math on a model - var result = "" + this._getPropertyAsJavaObject("evaluate", molecularMath); - var s = result.replace(/\-*\d+/, ""); - if(s == "" && !isNaN(parseInt(result))) - return parseInt(result); - var s = result.replace(/\-*\d*\.\d*/, "") - if(s == "" && !isNaN(parseFloat(result))) - return parseFloat(result); - return result; - // DEPRECATED!!! - } - - proto._saveOrientation = function(id) { - return this._savedOrientations[id] = this._getPropertyAsArray("orientationInfo","info").moveTo; - } - - proto._restoreOrientation = function(id) { - var s = this._savedOrientations[id]; - if(!s || s == "") - return s = s.replace(/1\.0/, "0"); - return this._scriptWait(s); - } - - - proto._restoreOrientationDelayed = function(id,delay) { - arguments.length < 1 && ( delay = 1); - var s = this._savedOrientations[id]; - if(!s || s == "") - return s = s.replace(/1\.0/, delay); - return this._scriptWait(s); - } - - proto._resizeApplet = function(size) { - // See _jmolGetAppletSize() for the formats accepted as size [same used by jmolApplet()] - // Special case: an empty value for width or height is accepted, meaning no change in that dimension. - - /* - * private functions - */ - function _getAppletSize(size, units) { - /* Accepts single number, 2-value array, or object with width and height as mroperties, each one can be one of: - percent (text string ending %), decimal 0 to 1 (percent/100), number, or text string (interpreted as nr.) - [width, height] array of strings is returned, with units added if specified. - Percent is relative to container div or element (which should have explicitly set size). - */ - var width, height; - if(( typeof size) == "object" && size != null) { - width = size[0]||size.width; - height = size[1]||size.height; - } else { - width = height = size; - } - return [_fixDim(width, units), _fixDim(height, units)]; - } - - function _fixDim(x, units) { - var sx = "" + x; - return (sx.length == 0 ? (units ? "" : Jmol._allowedJmolSize[2]) - : sx.indexOf("%") == sx.length - 1 ? sx - : (x = parseFloat(x)) <= 1 && x > 0 ? x * 100 + "%" - : (isNaN(x = Math.floor(x)) ? Jmol._allowedJmolSize[2] - : x < Jmol._allowedJmolSize[0] ? Jmol._allowedJmolSize[0] - : x > Jmol._allowedJmolSize[1] ? Jmol._allowedJmolSize[1] - : x) - + (units ? units : "") - ); - } - - var sz = _getAppletSize(size, "px"); - var d = Jmol._getElement(this, "appletinfotablediv"); - d.style.width = sz[0]; - d.style.height = sz[1]; - this._containerWidth = sz[0]; - this._containerHeight = sz[1]; - if (this._is2D) - Jmol.repaint(this, true); - } - - proto._search = function(query, script){ - Jmol._search(this, query, script); - } - - proto._searchDatabase = function(query, database, script, _jmol_searchDatabase){ - if (this._2dapplet && this._2dapplet._isEmbedded && !Jmol.$(this, "appletdiv:visible")[0]) - return this._2dapplet._searchDatabase(query, database, script); - this._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(this, database, query.split("?")[0]); - return; - } - script || (script = Jmol._getScriptForDatabase(database)); - var dm = database + query; - this._currentView = null; - this._searchQuery = dm; - this._loadFile(dm, script, dm); - } - - proto._loadFile = function(fileName, script, chemID, _jmol_loadFile){ - this._showInfo(false); - script || (script = ""); - this._thisJmolModel = "" + Math.random(); - this._fileName = fileName; - if (!this._scriptLoad(fileName, script)) { - // we load the data here instead of in Jmol in the case of - // JSmol/Java/Sandboxed or when part of a view set - var me = this; - Jmol._loadFileData(this, fileName, - function(data){me.__loadModel(data, script, chemID)}, - function() {me.__loadModel(null)} - ); - } - } - - proto._scriptLoad = function(file, script, _jmol_scriptLoad) { - script || (script = ""); - var doscript = (this._isJava || !this._noscript); - if (doscript) - this._script("zap;set echo middle center;echo Retrieving data..."); - if (!this._isSigned || this._viewSet != null) - return false; - if (doscript) - this._script("load async \"" + file + "\";" + script); - else - this._applet.openFile(file); - this._checkDeferred(""); - return true; - } - - proto.__loadModel = function(mol, script, chemID, _jmol__loadModel) { - if (mol == null) - return; - if (this._viewSet != null) { - script || (script = ""); - // first component only - script += ";if ({*}.molecule.max > 1 || {*}.modelindex.max > 0){ delete molecule > 1 or modelindex > 0;x = getProperty('extractModel',{*});load inline @x};" - } - if (!script && this._noscript) { - this._applet.loadInlineString(mol, "", false); - } else { - this._loadMolData(mol, script, false); - } - if (this._viewSet != null) { - Jmol.View.updateView(this, {chemID:chemID, data:mol}); - } - } - - proto._loadMolData = function(mol, script, isAppend) { - script || (script = ""); - var name = (isAppend ? "append" : "model"); - script = 'load DATA "' + name + '"' + mol + '\nEND "'+ name +'" ;' + script; - this._applet.scriptWait(script); - } - - proto._loadModelFromView = function(view, _jmol_loadModelFromView) { - // request from Jmol.View to update view with view.JME.data==null or needs changing - this._currentView = view; - var rec = view.Jmol; - if (rec.data != null) { - this.__loadModel(rec.data, null, view.info.chemID); - return; - } - if (view.info.chemID != null) { - Jmol._searchMol(this, view.info.chemID, null, false); - return; - } - rec = view.JME; - if (rec) { - rec.applet._show2d(false, this); - return; - } - } - - proto._reset = function(_jmol_resetView) { - this._scriptWait("zap", true); - } - - proto._updateView = function(_jmol_updateView) { - if (this._viewSet == null || !this._applet) - return; - // called from model change without chemical identifier, possibly by user action and call to Jmol.updateView(applet) - chemID = "" + this._getPropertyAsJavaObject("variableInfo","script('show chemical inchiKey')"); - if (chemID.length < 36) // InChIKey=RZVAJINKPMORJF-BGGKNDAXNA-N - chemID = null; - else - chemID = chemID.substring(36).split('\n')[0]; - Jmol.View.updateView(this, {chemID:chemID, data: "" + this._getPropertyAsJavaObject("evaluate", "extractModel", "{visible}")}); - } - - proto._atomPickedCallback = function(imodel, iatom, _jmol_atomPickedCallback) { - // direct callback from Jmol HTML5 applet - if (iatom < 0) { - // TODO could be a model change? - } else { - var A = [iatom + 1]; - Jmol.View.updateAtomPick(this, A); - this._updateAtomPick(A); - } - } - - proto._updateAtomPick = function(A) { - this._script(A.length == 0 ? "select none" : "select on visible and (@" + A.join(",@") + ")"); - } - - proto._isDeferred = function () { - return !this._canvas && this._cover && this._isCovered && this._deferApplet - } - - proto._checkDeferred = function(script) { - if (this._isDeferred()) { - this._coverScript = script; - this._cover(false); - return true; - } - return false; - } - - proto._cover = function (doCover) { - if (doCover || !this._deferApplet) { - this._displayCoverImage(doCover); - return; - } - // uncovering UNMADE applet upon clicking image - var s = (this._coverScript ? this._coverScript : ""); - this._coverScript = ""; - if (this._deferUncover) - s += ";refresh;javascript " + this._id + "._displayCoverImage(false)"; - this._script(s, true); - if (this._deferUncover && this._coverTitle == "activate 3D model") - Jmol._getElement(this, "coverimage").title = "3D model is loading..."; - if (!this._isJava) - this._newCanvas(false); - if (this._defaultModel) - Jmol._search(this, this._defaultModel); - this._showInfo(false); - if (!this._deferUncover) - this._displayCoverImage(false); - if (this._isJava) - Jmol.$html(Jmol.$(this, "appletdiv"), this._javaCode); - if (this._init) - this._init(); - }; - - proto._displayCoverImage = function(TF) { - if (!this._coverImage || this._isCovered == TF) return; - this._isCovered = TF; - Jmol._getElement(this, "coverdiv").style.display = (TF ? "block" : "none"); - }; - - proto._getSmiles = function() { - return this._evaluate("{visible}.find('SMILES')"); - } - - proto._getMol = function() { - return this._evaluate("getProperty('ExtractModel',{visible})"); - } - - proto._getMol2D = function() { - return this._evaluate("script('select visible;show chemical sdf')"); // 2D equivalent no longer! - } - - -})(Jmol._Applet, Jmol._Applet.prototype); - -/* **************************************** - - - // _Image -- an alternative to _Applet - // commented out here, as it has found no use - - Jmol._Image = function(id, Info, checkOnly){ - this._jmolType = "image"; - if (checkOnly) - return this; - this._create(id, Info); - return this; - } - -;(function (Image, proto) { - - Jmol._Applet._setCommonMethods(proto); - - proto._create = function(id, Info) { - Jmol._setObject(this, id, Info); - thisnfo); - this._src || (this._src = ""); - var t = Jmol._getWrapper(this, true) - + '' - + Jmol._getWrapper(this, false) - + (Info.addSelectionOptions ? Jmol._getGrabberOptions(this) : ""); - if (Jmol._debugAlert) - alert (t); - this._code = Jmol._documentWrite(t); - this._ready = false; - if (Jmol._document) - this._readyCallback(id, null, this._ready = true, null); - } - - proto._canScript = function(script) { - var slc = script.toLowerCase().replace(/[\",\']/g, ''); - var ipt = slc.length; - return (script.indexOf("#alt:LOAD") >= 0 || slc.indexOf(";") < 0 && slc.indexOf("\n") < 0 - && (slc.indexOf("script ") == 0 || slc.indexOf("load ") == 0) - && (slc.indexOf(".png") == ipt - 4 || slc.indexOf(".jpg") == ipt - 4)); - } - - proto._script = function(script) { - var slc = script.toLowerCase().replace(/[\",\']/g, ''); - // single command only - // "script ..." or "load ..." only - // PNG or PNGJ or JPG only - // automatically switches to .all.png(j) from .min.png(j) - var ipt = slc.length; - if (slc.indexOf(";") < 0 && slc.indexOf("\n") < 0 - && (slc.indexOf("script ") == 0 || slc.indexOf("load ") == 0) - && (slc.indexOf(".png") == ipt - 4 || slc.indexOf(".pngj") == ipt - 5 || slc.indexOf(".jpg") == ipt - 4)) { - var imageFile = script.substring(script.indexOf(" ") + 1); - ipt = imageFile.length; - for (var i = 0; i < ipt; i++) { - switch (imageFile.charAt(i)) { - case " ": - continue; - case '"': - imageFile = imageFile.substring(i + 1, imageFile.indexOf('"', i + 1)) - i = ipt; - continue; - case "'": - imageFile = imageFile.substring(i + 1, imageFile.indexOf("'", i + 1)) - i = ipt; - continue; - default: - imageFile = imageFile.substring(i) - i = ipt; - continue; - } - } - imageFile = imageFile.replace(/\.min\.png/,".all.png") - document.getElementById(this._id + "_image").src = imageFile - } else if (script.indexOf("#alt:LOAD ") >= 0) { - imageFile = script.split("#alt:LOAD ")[1] - if (imageFile.indexOf("??") >= 0) { - var db = imageFile.split("??")[0]; - imageFile = prompt(imageFile.split("??")[1], ""); - if (!imageFile) - return; - if (!Jmol.db._DirectDatabaseCalls[imageFile.substring(0,1)]) - imageFile = db + imageFile; - } - this._loadFile(imageFile); - } - } - - proto._show = function(tf) { - Jmol._getElement(this, "appletdiv").style.display = (tf ? "block" : "none"); - } - - proto._loadFile = function(fileName, params){ - this._showInfo(false); - this._thisJmolModel = "" + Math.random(); - params = (params ? params : ""); - var database = ""; - if (Jmol._isDatabaseCall(fileName)) { - database = fileName.substring(0, 1); - fileName = Jmol._getDirectDatabaseCall(fileName, false); - } else if (fileName.indexOf("://") < 0) { - var ref = document.location.href - var pt = ref.lastIndexOf("/"); - fileName = ref.substring(0, pt + 1) + fileName; - } - - var src = Jmol._serverUrl - + "?call=getImageForFileLoad" - + "&file=" + escape(fileName) - + "&width=" + this._width - + "&height=" + this._height - + "¶ms=" + encodeURIComponent(params + ";frank off;"); - Jmol._getElement(this, "image").src = src; - } - - proto._searchDatabase = function(query, database, script){ - if (query.indexOf("?") == query.length - 1) { - Jmol._getInfoFromDatabase(this, database, query.split("?")[0]); - return; - } - this._showInfo(false); - script || (script = Jmol._getScriptForDatabase(database)); - var src = Jmol._serverUrl - + "?call=getImageFromDatabase" - + "&database=" + database - + "&query=" + query - + "&width=" + this._width - + "&height=" + this._height - + "&script=" + encodeURIComponent(script + ";frank off;"); - Jmol._getElement(this, "image").src = src; - } -})(Jmol._Image, Jmol._Image.prototype); - -************************************ */ - - Jmol.jmolSmiles = function(jmol, withStereoChemistry) { - return jmol._getSmiles(); - } - - -})(Jmol, document); -// JSmolControls.js -// BH 11/13/2015 7:12:40 PM addded indeterminate checkbox masters -// BH 5/29/2014 8:14:06 AM added default command for command input box -// BH 5/15/2014 -- removed script check prior to execution -// BH 12/3/2013 12:39:48 PM added up/down arrow key-driven command history for commandInput (changed keypress to keydown) -// BH 5/16/2013 8:14:47 AM fix for checkbox groups and default radio names -// BH 8:36 AM 7/27/2012 adds name/id for cmd button -// BH 8/12/2012 6:51:53 AM adds function() {...} option for all controls: -// Jmol.jmolButton(jmol, function(jmol) {...}, "xxxx") - -(function(Jmol) { - - // private - - var c = Jmol.controls = { - - _hasResetForms: false, - _scripts: [""], - _checkboxMasters: {}, - _checkboxItems: {}, - _actions: {}, - - _buttonCount: 0, - _checkboxCount: 0, - _radioGroupCount: 0, - _radioCount: 0, - _linkCount: 0, - _cmdCount: 0, - _menuCount: 0, - - _previousOnloadHandler: null, - _control: null, - _element: null, - - _appletCssClass: null, - _appletCssText: "", - _buttonCssClass: null, - _buttonCssText: "", - _checkboxCssClass: null, - _checkboxCssText: "", - _radioCssClass: null, - _radioCssText: "", - _linkCssClass: null, - _linkCssText: "", - _menuCssClass: null, - _menuCssText: "" - }; - - c._addScript = function(appId,script) { - var index = c._scripts.length; - c._scripts[index] = [appId, script]; - return index; - } - - c._getIdForControl = function(appletOrId, script) { - //alert(appletOrId + " " + typeof appletOrId + " " + script + appletOrId._canScript) - return (typeof appletOrId == "string" ? appletOrId - : !script || !appletOrId._canScript || appletOrId._canScript(script) ? appletOrId._id - : null); - } - - c._radio = function(appletOrId, script, labelHtml, isChecked, separatorHtml, groupName, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return null; - ++c._radioCount; - groupName != undefined && groupName != null || (groupName = "jmolRadioGroup" + (c._radioGroupCount - 1)); - if (!script) - return ""; - id != undefined && id != null || (id = "jmolRadio" + (c._radioCount - 1)); - labelHtml != undefined && labelHtml != null || (labelHtml = script.substring(0, 32)); - separatorHtml || (separatorHtml = ""); - var eospan = ""; - c._actions[id] = c._addScript(appId, script); - var t = ""; - if (labelHtml.toLowerCase().indexOf("")>=0) { - t += eospan; - eospan = ""; - } - t += "" +eospan + separatorHtml; - return t; - } - -/////////// events ////////// - - c._scriptExecute = function(element, scriptInfo) { - var applet = Jmol._applets[scriptInfo[0]]; - var script = scriptInfo[1]; - if (typeof(script) == "object") - script[0](element, script, applet); - else if (typeof(script) == "function") - script(applet); - else - Jmol.script(applet, script); - } - - c.__checkScript = function(applet, d) { - var ok = (d.value.indexOf("JSCONSOLE ") >= 0 || applet._scriptCheck(d.value) === ""); - d.style.color = (ok ? "black" : "red"); - return ok; - } - - c.__getCmd = function(dir, d) { - if (!d._cmds || !d._cmds.length)return - var s = d._cmds[d._cmdpt = (d._cmdpt + d._cmds.length + dir) % d._cmds.length] - setTimeout(function(){d.value = s},10); - d._cmdadd = 1; - d._cmddir = dir; - } - - c._commandKeyPress = function(e, id, appId) { - var keycode = (e == 13 ? 13 : window.event ? window.event.keyCode : e ? e.keyCode || e.which : 0); - var d = document.getElementById(id); - var applet = Jmol._applets[appId]; - switch (keycode) { - case 13: - var v = d.value; - if ((c._scriptExecute(d, [appId, v]) || 1)) { - if (!d._cmds){ - d._cmds = []; - d._cmddir = 0; - d._cmdpt = -1; - d._cmdadd = 0; - } - if (v && d._cmdadd == 0) { - ++d._cmdpt; - d._cmds.splice(d._cmdpt, 0, v); - d._cmdadd = 0; - d._cmddir = 0; - } else { - //d._cmdpt -= d._cmddir; - d._cmdadd = 0; - } - d.value = ""; - } - return false; - case 27: - setTimeout(function() {d.value = ""}, 20); - return false; - case 38: // up - c.__getCmd(-1, d); - break; - case 40: // dn - c.__getCmd(1, d); - break; - default: - d._cmdadd = 0; - } - setTimeout(function() {c.__checkScript(applet, d)}, 20); - return true; - } - - c._click = function(obj, scriptIndex) { - c._element = obj; - if (arguments.length == 1) - scriptIndex = c._actions[obj.id]; - c._scriptExecute(obj, c._scripts[scriptIndex]); - } - - c._menuSelected = function(menuObject) { - var scriptIndex = menuObject.value; - if (scriptIndex != undefined) { - c._scriptExecute(menuObject, c._scripts[scriptIndex]); - return; - } - var len = menuObject.length; - if (typeof len == "number") - for (var i = 0; i < len; ++i) - if (menuObject[i].selected) { - c._click(menuObject[i], menuObject[i].value); - return; - } - alert("?Que? menu selected bug #8734"); - } - - c._cbNotifyMaster = function(m){ - //called when a group item is checked - var allOn = true; - var allOff = true; - var mixed = false; - var cb; - for (var id in m.chkGroup){ //siblings of m - cb = m.chkGroup[id]; - if (cb.checked) - allOff = false; - else - allOn = false; - if (cb.indeterminate) - mixed = true; - } - cb = m.chkMaster; - if (allOn) { cb.checked = true; } - else if (allOff) { cb.checked = false; } - else { mixed = true; } - cb.indeterminate = mixed; - (m = c._checkboxItems[cb.id]) && (cb = m.chkMaster) - && c._cbNotifyMaster(c._checkboxMasters[cb.id]) - } - - c._cbNotifyGroup = function(m, isOn){ - //called when a master item is checked - for (var chkBox in m.chkGroup){ - var item = m.chkGroup[chkBox] - if (item.checked != isOn) { - item.checked = isOn; - c._cbClick(item); - } - if (c._checkboxMasters[item.id]) - c._cbNotifyGroup(c._checkboxMasters[item.id], isOn) - } - } - - c._cbSetCheckboxGroup = function(chkMaster, chkboxes, args){ - var id = chkMaster; - if(typeof(id)=="number")id = "jmolCheckbox" + id; - chkMaster = document.getElementById(id); - if (!chkMaster)alert("jmolSetCheckboxGroup: master checkbox not found: " + id); - var m = c._checkboxMasters[id] = {}; - m.chkMaster = chkMaster; - m.chkGroup = {}; - var i0; - if (typeof(chkboxes)=="string") { - chkboxes = args; - i0 = 1; - } else { - i0 = 0; - } - for (var i = i0; i < chkboxes.length; i++){ - var id = chkboxes[i]; - if(typeof(id)=="number")id = "jmolCheckbox" + id; - var checkboxItem = document.getElementById(id); - if (!checkboxItem)alert("jmolSetCheckboxGroup: group checkbox not found: " + id); - m.chkGroup[id] = checkboxItem; - c._checkboxItems[id] = m; - } - } - - c._cbClick = function(ckbox) { - c._control = ckbox; - var whenChecked = c._actions[ckbox.id][0]; - var whenUnchecked = c._actions[ckbox.id][1]; - c._click(ckbox, ckbox.checked ? whenChecked : whenUnchecked); - if(c._checkboxMasters[ckbox.id]) - c._cbNotifyGroup(c._checkboxMasters[ckbox.id], ckbox.checked) - if(c._checkboxItems[ckbox.id]) - c._cbNotifyMaster(c._checkboxItems[ckbox.id]) - } - - c._cbOver = function(ckbox) { - var whenChecked = c._actions[ckbox.id][0]; - var whenUnchecked = c._actions[ckbox.id][1]; - window.status = c._scripts[ckbox.checked ? whenUnchecked : whenChecked]; - } - - c._mouseOver = function(obj, scriptIndex) { - if (arguments.length == 1) - scriptIndex = c._actions[obj.id]; - window.status = c._scripts[scriptIndex]; - } - - c._mouseOut = function() { - window.status = " "; - return true; - } - -// from JmolApplet - - c._onloadResetForms = function() { - // must be evaluated ONLY once -- is this compatible with jQuery? - if (c._hasResetForms) - return; - c._hasResetForms = true; - c._previousOnloadHandler = window.onload; - window.onload = function() { - if (c._buttonCount+c._checkboxCount+c._menuCount+c._radioCount+c._radioGroupCount > 0) { - var forms = document.forms; - for (var i = forms.length; --i >= 0; ) - forms[i].reset(); - } - if (c._previousOnloadHandler) - c._previousOnloadHandler(); - } - } - -// from JmolApi - - c._getButton = function(appletOrId, script, label, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolButton" + c._buttonCount); - label != undefined && label != null || (label = script.substring(0, 32)); - ++c._buttonCount; - c._actions[id] = c._addScript(appId, script); - var t = ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getCheckbox = function(appletOrId, scriptWhenChecked, scriptWhenUnchecked, - labelHtml, isChecked, id, title) { - - var appId = c._getIdForControl(appletOrId, scriptWhenChecked); - if (appId != null) - appId = c._getIdForControl(appletOrId, scriptWhenUnchecked); - if (appId == null) - return ""; - - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolCheckbox" + c._checkboxCount); - ++c._checkboxCount; - if (scriptWhenChecked == undefined || scriptWhenChecked == null || - scriptWhenUnchecked == undefined || scriptWhenUnchecked == null) { - alert("jmolCheckbox requires two scripts"); - return; - } - if (labelHtml == undefined || labelHtml == null) { - alert("jmolCheckbox requires a label"); - return; - } - c._actions[id] = [c._addScript(appId, scriptWhenChecked),c._addScript(appId, scriptWhenUnchecked)]; - var eospan = "" - var t = "" - if (labelHtml.toLowerCase().indexOf("")>=0) { - t += eospan - eospan = ""; - } - t += "" +eospan; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getCommandInput = function(appletOrId, label, size, id, title, cmd0) { - var appId = c._getIdForControl(appletOrId, "x"); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolCmd" + c._cmdCount); - label != undefined && label != null || (label = "Execute"); - size != undefined && !isNaN(size) || (size = 60); - cmd0 != undefined || (cmd0 = "help"); - ++c._cmdCount; - var t = ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getLink = function(appletOrId, script, label, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolLink" + c._linkCount); - label != undefined && label != null || (label = script.substring(0, 32)); - ++c._linkCount; - var scriptIndex = c._addScript(appId, script); - var t = "" + label + ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getMenu = function(appletOrId, arrayOfMenuItems, size, id, title) { - var appId = c._getIdForControl(appletOrId, null); - var optgroup = null; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolMenu" + c._menuCount); - ++c._menuCount; - var type = typeof arrayOfMenuItems; - if (type != null && type == "object" && arrayOfMenuItems.length) { - var len = arrayOfMenuItems.length; - if (typeof size != "number" || size == 1) - size = null; - else if (size < 0) - size = len; - var sizeText = size ? " size='" + size + "' " : ""; - var t = "'); - Jmol.$html(id + "_outputdiv", ''); - - Jmol.Cache.setDragDrop(this.applet, "console_output"); - Jmol.Cache.setDragDrop(this.applet, "console_input"); - - Jmol.$bind("#" + id + "_input", "keydown keypress keyup", function(event) { console.input.keyEvent(event) }); - Jmol.$bind("#" + id + "_input", "mousedown touchstart", function(event) { console.ignoreMouse=true }); - Jmol.$bind("#" + id + "_output", "mousedown touchstart", function(event) { console.ignoreMouse=true }); - - console.setButton = function(text) { - return new Jmol.Console.Button(this, text); - } - - console.setVisible = function(b) { - if (b) - this.container.show(); - else - this.container.hide(); - this.dragBind(b); - } - - console.setTitle = function(title) { - //Jmol.$html(this.id + "_title", title); - } - - console.setVisible(false); -} - -Jmol.Swing.setDraggable(Jmol.Console.JSConsole); - -Jmol.Console.Input = function(console) { - - this.console = console; - this.id = console.id + "_input"; - - // something like this.... - - this.getText = function() { - return Jmol.$val(this.id); - } - - this.setText = function(text) { - if (text == null) - text = ""; - Jmol.$val(this.id, text); - } - - this.keyEvent = function(ev) { - // chrome/safari - // for left paren: - // keyCode which key originalEvent.keyIdentifier - // keydown 57 57 - U+0039 - // keypress 40 40 - Down // why Down?? - // - // for down arrow - // keydown 40 40 - Down - - // ff, msie - // for left paren: - // keyCode which key originalEvent.keyIdentifier - // keydown 57 57 ( - - // keypress 0 40 ( - - // - // for down arrow - // keydown 40 40 Down - - - // in all cases: normal keys (as well as backspace[8] and delete[46]) are keydown keypress keyup - // special keys just keydown keyup - // keyup is only once when repeated; same as keydown - - // ff/msie delivers key, chrome/safari does not - // chrome/safari has "feature" that keyIdentifier for "(" is reported as "Down" and similar issues for many other keys - - //System.out.println(ev.type + " key:" + (!ev.key) + " keyCode:" + ev.keyCode + " which:" + ev.which + " " + ev.key + "--" + ev.originalEvent.keyIdentifier); - - var mode; - var type = ev.type; - var isCtrl = ev.ctrlKey; - var kcode = ev.keyCode; - if (kcode == 13) - kcode=10; - // keycode is deprecated, but is essential still - if (type == "keyup") { - mode = (kcode == 38 || kcode == 40 ? 1 : this.console.appletConsole.processKey(kcode, 402, isCtrl)); - if ((mode & 1) == 1) - ev.preventDefault(); - return; - } - - // includes keypress and keydown - - // only assign "key" for keydown, as keypress gives erroneous identifier in chrome/safari - var isKeydown = (type == "keydown"); - var key = (isKeydown ? (ev.key || ev.originalEvent.keyIdentifier) : ""); - - switch (kcode) { - case 38: // up-arrow, possibly - case 40: // down-arrow, possibly - // must be keydown, not keypress to be arrow key - if (!isKeydown) - kcode = 0; - break; - case 8: // bs - case 9: // tab - case 10: // CR - case 27: // esc - // only these are of interest to Jmol - break; - default: - kcode = 0; // nothing to report - } - mode = this.console.appletConsole.processKey(kcode, 401, isCtrl); - if (isCtrl && kcode == 10) - this.setText(this.getText() + "\n") - if (mode == 0 && ev.keyCode == 9) { - var me = this; - setTimeout(function(){me.setText(me.getText() + "\t"); Jmol.$focus(me.id)},10); - } - // ignore if... - if ((mode & 1) == 1 // Jmol has handled the key press - || key == "Up" || key == "Down" // up and down arrows - || isKeydown && ev.keyCode != 8 && ev.keyCode < 32 // a special character other than backspace, when keyDown - ) { - ev.preventDefault(); - } - } - - this.getCaretPosition = function() { - var el = Jmol._$(this.id)[0]; - if('selectionStart' in el) - return el.selectionStart; - if(!('selection' in document)) - return 0; - el.focus(); - var sel = document.selection.createRange(); - var len = document.selection.createRange().text.length; - sel.moveStart('character', -el.value.length); - return sel.text.length - len; - } - -} - -Jmol.Console.Output = function(console) { - this.id = console.id + "_output"; - this.getText = function() { - return Jmol.$val(this.id); - } - - this.setText = function(text) { - if (text == null) - text = ""; - Jmol.$val(this.id, text); - } - - this.append = function(message, att) { - this.setText(this.getText() + message); - Jmol.$scrollTo(this.id, -1); - } -} - -Jmol.Console.Button = function(text) { - this.label = text; -} - -Jmol.Console.Button.prototype.addConsoleListener = function(appletConsole) { - this.appletConsole = appletConsole; - Jmol.Console.buttons[this.id] = this; -} - -Jmol.Console.Button.prototype.html = function() { - var s = '' - return s; -} - -; \ No newline at end of file diff --git a/legacy/js/JSmolControls.js b/legacy/js/JSmolControls.js deleted file mode 100644 index 9442ada..0000000 --- a/legacy/js/JSmolControls.js +++ /dev/null @@ -1,487 +0,0 @@ -// JSmolControls.js -// BH 11/13/2015 7:12:40 PM addded indeterminate checkbox masters -// BH 5/29/2014 8:14:06 AM added default command for command input box -// BH 5/15/2014 -- removed script check prior to execution -// BH 12/3/2013 12:39:48 PM added up/down arrow key-driven command history for commandInput (changed keypress to keydown) -// BH 5/16/2013 8:14:47 AM fix for checkbox groups and default radio names -// BH 8:36 AM 7/27/2012 adds name/id for cmd button -// BH 8/12/2012 6:51:53 AM adds function() {...} option for all controls: -// Jmol.jmolButton(jmol, function(jmol) {...}, "xxxx") - -(function(Jmol) { - - // private - - var c = Jmol.controls = { - - _hasResetForms: false, - _scripts: [""], - _checkboxMasters: {}, - _checkboxItems: {}, - _actions: {}, - - _buttonCount: 0, - _checkboxCount: 0, - _radioGroupCount: 0, - _radioCount: 0, - _linkCount: 0, - _cmdCount: 0, - _menuCount: 0, - - _previousOnloadHandler: null, - _control: null, - _element: null, - - _appletCssClass: null, - _appletCssText: "", - _buttonCssClass: null, - _buttonCssText: "", - _checkboxCssClass: null, - _checkboxCssText: "", - _radioCssClass: null, - _radioCssText: "", - _linkCssClass: null, - _linkCssText: "", - _menuCssClass: null, - _menuCssText: "" - }; - - c._addScript = function(appId,script) { - var index = c._scripts.length; - c._scripts[index] = [appId, script]; - return index; - } - - c._getIdForControl = function(appletOrId, script) { - //alert(appletOrId + " " + typeof appletOrId + " " + script + appletOrId._canScript) - return (typeof appletOrId == "string" ? appletOrId - : !script || !appletOrId._canScript || appletOrId._canScript(script) ? appletOrId._id - : null); - } - - c._radio = function(appletOrId, script, labelHtml, isChecked, separatorHtml, groupName, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return null; - ++c._radioCount; - groupName != undefined && groupName != null || (groupName = "jmolRadioGroup" + (c._radioGroupCount - 1)); - if (!script) - return ""; - id != undefined && id != null || (id = "jmolRadio" + (c._radioCount - 1)); - labelHtml != undefined && labelHtml != null || (labelHtml = script.substring(0, 32)); - separatorHtml || (separatorHtml = ""); - var eospan = ""; - c._actions[id] = c._addScript(appId, script); - var t = ""; - if (labelHtml.toLowerCase().indexOf("")>=0) { - t += eospan; - eospan = ""; - } - t += "" +eospan + separatorHtml; - return t; - } - -/////////// events ////////// - - c._scriptExecute = function(element, scriptInfo) { - var applet = Jmol._applets[scriptInfo[0]]; - var script = scriptInfo[1]; - if (typeof(script) == "object") - script[0](element, script, applet); - else if (typeof(script) == "function") - script(applet); - else - Jmol.script(applet, script); - } - - c.__checkScript = function(applet, d) { - var ok = (d.value.indexOf("JSCONSOLE ") >= 0 || applet._scriptCheck(d.value) === ""); - d.style.color = (ok ? "black" : "red"); - return ok; - } - - c.__getCmd = function(dir, d) { - if (!d._cmds || !d._cmds.length)return - var s = d._cmds[d._cmdpt = (d._cmdpt + d._cmds.length + dir) % d._cmds.length] - setTimeout(function(){d.value = s},10); - d._cmdadd = 1; - d._cmddir = dir; - } - - c._commandKeyPress = function(e, id, appId) { - var keycode = (e == 13 ? 13 : window.event ? window.event.keyCode : e ? e.keyCode || e.which : 0); - var d = document.getElementById(id); - var applet = Jmol._applets[appId]; - switch (keycode) { - case 13: - var v = d.value; - if ((c._scriptExecute(d, [appId, v]) || 1)) { - if (!d._cmds){ - d._cmds = []; - d._cmddir = 0; - d._cmdpt = -1; - d._cmdadd = 0; - } - if (v && d._cmdadd == 0) { - ++d._cmdpt; - d._cmds.splice(d._cmdpt, 0, v); - d._cmdadd = 0; - d._cmddir = 0; - } else { - //d._cmdpt -= d._cmddir; - d._cmdadd = 0; - } - d.value = ""; - } - return false; - case 27: - setTimeout(function() {d.value = ""}, 20); - return false; - case 38: // up - c.__getCmd(-1, d); - break; - case 40: // dn - c.__getCmd(1, d); - break; - default: - d._cmdadd = 0; - } - setTimeout(function() {c.__checkScript(applet, d)}, 20); - return true; - } - - c._click = function(obj, scriptIndex) { - c._element = obj; - if (arguments.length == 1) - scriptIndex = c._actions[obj.id]; - c._scriptExecute(obj, c._scripts[scriptIndex]); - } - - c._menuSelected = function(menuObject) { - var scriptIndex = menuObject.value; - if (scriptIndex != undefined) { - c._scriptExecute(menuObject, c._scripts[scriptIndex]); - return; - } - var len = menuObject.length; - if (typeof len == "number") - for (var i = 0; i < len; ++i) - if (menuObject[i].selected) { - c._click(menuObject[i], menuObject[i].value); - return; - } - alert("?Que? menu selected bug #8734"); - } - - c._cbNotifyMaster = function(m){ - //called when a group item is checked - var allOn = true; - var allOff = true; - var mixed = false; - var cb; - for (var id in m.chkGroup){ //siblings of m - cb = m.chkGroup[id]; - if (cb.checked) - allOff = false; - else - allOn = false; - if (cb.indeterminate) - mixed = true; - } - cb = m.chkMaster; - if (allOn) { cb.checked = true; } - else if (allOff) { cb.checked = false; } - else { mixed = true; } - cb.indeterminate = mixed; - (m = c._checkboxItems[cb.id]) && (cb = m.chkMaster) - && c._cbNotifyMaster(c._checkboxMasters[cb.id]) - } - - c._cbNotifyGroup = function(m, isOn){ - //called when a master item is checked - for (var chkBox in m.chkGroup){ - var item = m.chkGroup[chkBox] - if (item.checked != isOn) { - item.checked = isOn; - c._cbClick(item); - } - if (c._checkboxMasters[item.id]) - c._cbNotifyGroup(c._checkboxMasters[item.id], isOn) - } - } - - c._cbSetCheckboxGroup = function(chkMaster, chkboxes, args){ - var id = chkMaster; - if(typeof(id)=="number")id = "jmolCheckbox" + id; - chkMaster = document.getElementById(id); - if (!chkMaster)alert("jmolSetCheckboxGroup: master checkbox not found: " + id); - var m = c._checkboxMasters[id] = {}; - m.chkMaster = chkMaster; - m.chkGroup = {}; - var i0; - if (typeof(chkboxes)=="string") { - chkboxes = args; - i0 = 1; - } else { - i0 = 0; - } - for (var i = i0; i < chkboxes.length; i++){ - var id = chkboxes[i]; - if(typeof(id)=="number")id = "jmolCheckbox" + id; - var checkboxItem = document.getElementById(id); - if (!checkboxItem)alert("jmolSetCheckboxGroup: group checkbox not found: " + id); - m.chkGroup[id] = checkboxItem; - c._checkboxItems[id] = m; - } - } - - c._cbClick = function(ckbox) { - c._control = ckbox; - var whenChecked = c._actions[ckbox.id][0]; - var whenUnchecked = c._actions[ckbox.id][1]; - c._click(ckbox, ckbox.checked ? whenChecked : whenUnchecked); - if(c._checkboxMasters[ckbox.id]) - c._cbNotifyGroup(c._checkboxMasters[ckbox.id], ckbox.checked) - if(c._checkboxItems[ckbox.id]) - c._cbNotifyMaster(c._checkboxItems[ckbox.id]) - } - - c._cbOver = function(ckbox) { - var whenChecked = c._actions[ckbox.id][0]; - var whenUnchecked = c._actions[ckbox.id][1]; - window.status = c._scripts[ckbox.checked ? whenUnchecked : whenChecked]; - } - - c._mouseOver = function(obj, scriptIndex) { - if (arguments.length == 1) - scriptIndex = c._actions[obj.id]; - window.status = c._scripts[scriptIndex]; - } - - c._mouseOut = function() { - window.status = " "; - return true; - } - -// from JmolApplet - - c._onloadResetForms = function() { - // must be evaluated ONLY once -- is this compatible with jQuery? - if (c._hasResetForms) - return; - c._hasResetForms = true; - c._previousOnloadHandler = window.onload; - window.onload = function() { - if (c._buttonCount+c._checkboxCount+c._menuCount+c._radioCount+c._radioGroupCount > 0) { - var forms = document.forms; - for (var i = forms.length; --i >= 0; ) - forms[i].reset(); - } - if (c._previousOnloadHandler) - c._previousOnloadHandler(); - } - } - -// from JmolApi - - c._getButton = function(appletOrId, script, label, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolButton" + c._buttonCount); - label != undefined && label != null || (label = script.substring(0, 32)); - ++c._buttonCount; - c._actions[id] = c._addScript(appId, script); - var t = ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getCheckbox = function(appletOrId, scriptWhenChecked, scriptWhenUnchecked, - labelHtml, isChecked, id, title) { - - var appId = c._getIdForControl(appletOrId, scriptWhenChecked); - if (appId != null) - appId = c._getIdForControl(appletOrId, scriptWhenUnchecked); - if (appId == null) - return ""; - - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolCheckbox" + c._checkboxCount); - ++c._checkboxCount; - if (scriptWhenChecked == undefined || scriptWhenChecked == null || - scriptWhenUnchecked == undefined || scriptWhenUnchecked == null) { - alert("jmolCheckbox requires two scripts"); - return; - } - if (labelHtml == undefined || labelHtml == null) { - alert("jmolCheckbox requires a label"); - return; - } - c._actions[id] = [c._addScript(appId, scriptWhenChecked),c._addScript(appId, scriptWhenUnchecked)]; - var eospan = "" - var t = "" - if (labelHtml.toLowerCase().indexOf("")>=0) { - t += eospan - eospan = ""; - } - t += "" +eospan; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getCommandInput = function(appletOrId, label, size, id, title, cmd0) { - var appId = c._getIdForControl(appletOrId, "x"); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolCmd" + c._cmdCount); - label != undefined && label != null || (label = "Execute"); - size != undefined && !isNaN(size) || (size = 60); - cmd0 != undefined || (cmd0 = "help"); - ++c._cmdCount; - var t = ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getLink = function(appletOrId, script, label, id, title) { - var appId = c._getIdForControl(appletOrId, script); - if (appId == null) - return ""; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolLink" + c._linkCount); - label != undefined && label != null || (label = script.substring(0, 32)); - ++c._linkCount; - var scriptIndex = c._addScript(appId, script); - var t = "" + label + ""; - if (Jmol._debugAlert) - alert(t); - return Jmol._documentWrite(t); - } - - c._getMenu = function(appletOrId, arrayOfMenuItems, size, id, title) { - var appId = c._getIdForControl(appletOrId, null); - var optgroup = null; - //_jmolInitCheck(); - id != undefined && id != null || (id = "jmolMenu" + c._menuCount); - ++c._menuCount; - var type = typeof arrayOfMenuItems; - if (type != null && type == "object" && arrayOfMenuItems.length) { - var len = arrayOfMenuItems.length; - if (typeof size != "number" || size == 1) - size = null; - else if (size < 0) - size = len; - var sizeText = size ? " size='" + size + "' " : ""; - var t = "'; - var b = '' - if (Jmol._grabberOptions.length == 1) { - s = '' + s + ''; - b = '' + b; - } else { - s += '
' - } - s += '' + b).replace(/ID/g, applet._id); - return '
' + s; - } - - Jmol._getScriptForDatabase = function(database) { - return (database == "$" ? Jmol.db._nciLoadScript : database == ":" ? Jmol.db._pubChemLoadScript : Jmol.db._fileLoadScript); - } - - // 1BLUSTRUCTURE OF THE 2[4FE-4S] FERREDOXIN FROM CHROMATIUM VINOSUM3EUNCrystal structure of the 2[4Fe-4S] C57A ferredoxin variant from allochromatium vinosum - - Jmol._setInfo = function(applet, database, data) { - var info = []; - var header = ""; - if (data.indexOf("ERROR") == 0) - header = data; - else - switch (database) { - case "=": - var S = data.split(""); - var info = [""]; - for (var i = 1; i < S.length; i++) { - info.push(""); - info.push(""); - } - info.push("
" + S[i].substring(0, 4) + "" + S[i].split("Title>")[1].split("
"); - header = (S.length - 1) + " matches"; - break; - case "$": // NCI - case ":": // pubChem - break; - default: - return; - } - applet._infoHeader = header; - applet._info = info.join(""); - applet._showInfo(true); - } - - Jmol._loadSuccess = function(a, fSuccess) { - if (!fSuccess) - return; - Jmol._ajaxDone(); - fSuccess(a); - } - - Jmol._loadError = function(fError){ - Jmol._ajaxDone(); - Jmol.say("Error connecting to server: " + Jmol._ajaxCall); - null!=fError&&fError() - } - - Jmol._isDatabaseCall = function(query) { - return (Jmol.db._databasePrefixes.indexOf(query.substring(0, 1)) >= 0); - } - - Jmol._getDirectDatabaseCall = function(query, checkXhr2) { - if (checkXhr2 && !Jmol.featureDetection.supportsXhr2()) - return query; - var pt = 2; - var db = query.substring(0,pt) - var call = Jmol.db._DirectDatabaseCalls[db] || Jmol.db._DirectDatabaseCalls[db = query.substring(0,--pt)]; - if (call) { - // one of the special set :, =, $, == - if (db == ":") { - // PubChem - var ql = query.toLowerCase(); - if (!isNaN(parseInt(query.substring(1)))) { - query = "cid/" + query.substring(1); - } else if (ql.indexOf(":smiles:") == 0) { - call += "?POST?smiles=" + query.substring(8); - query = "smiles"; - } else if (ql.indexOf(":cid:") == 0) { - query = "cid/" + query.substring(5); - } else { - if (ql.indexOf(":name:") == 0) - query = query.substring(5); - else if (ql.indexOf(":cas:") == 0) - query = query.substring(4); - query = "name/" + encodeURIComponent(query.substring(pt)); - } - } else { - query = encodeURIComponent(query.substring(pt)); - } - if (query.indexOf(".mmtf") >= 0) { - query = "https://mmtf.rcsb.org/v1.0/full/" + query.replace(/\.mmtf/, ""); - } else if (call.indexOf("FILENCI") >= 0) { - query = query.replace(/\%2F/g, "/"); - query = call.replace(/\%FILENCI/, query); - } else { - query = call.replace(/\%FILE/, query); - } - } - return query; - } - - Jmol._getRawDataFromServer = function(database,query,fSuccess,fError,asBase64,noScript){ - // note that this method is now only enabled for "_" - // server-side processing of database queries was too slow and only useful for - // the IMAGE option, which has been abandoned. - var s = - "?call=getRawDataFromDatabase&database=" + database + (query.indexOf("?POST?") >= 0 ? "?POST?" : "") - + "&query=" + encodeURIComponent(query) - + (asBase64 ? "&encoding=base64" : "") - + (noScript ? "" : "&script=" + encodeURIComponent(Jmol._getScriptForDatabase(database))); - return Jmol._contactServer(s, fSuccess, fError); - } - - Jmol._checkFileName = function(applet, fileName, isRawRet) { - if (Jmol._isDatabaseCall(fileName)) { - if (isRawRet) - Jmol._setQueryTerm(applet, fileName); - fileName = Jmol._getDirectDatabaseCall(fileName, true); - if (Jmol._isDatabaseCall(fileName)) { - // xhr2 not supported (MSIE) - fileName = Jmol._getDirectDatabaseCall(fileName, false); - isRawRet && (isRawRet[0] = true); - } - } - return fileName; - } - - Jmol._checkCache = function(applet, fileName, fSuccess) { - if (applet._cacheFiles && Jmol._fileCache && !fileName.endsWith(".js")) { - var data = Jmol._fileCache[fileName]; - if (data) { - System.out.println("using " + data.length + " bytes of cached data for " + fileName); - fSuccess(data); - return null; - } else { - fSuccess = function(fileName, data) { fSuccess(Jmol._fileCache[fileName] = data) }; - } - } - return fSuccess; - } - - Jmol.playAudio = function(filePath) { - Jmol.playAudio(null, filePath); - } - - Jmol.playAudio = function(applet, params) { - - var get = (params.get ? function(key){return params.get(key)} : null); - var put = (params.put ? function(key,val){return params.put(key,val)} : null); - var filePath = (get ? get("audioFile") : params); - var jmolAudio = get && get("audioPlayer"); - var audio = document.createElement("audio"); - put && put("audioElement", audio); - var callback = null; - if (jmolAudio) { - callback = function(type){jmolAudio.processUpdate(type)}; - jmolAudio.myClip = { - open: function() {callback("open")}, - start: function() { audio.play(); callback("start")}, - loop: function(n) { audio.loop = (n != 0); }, - stop: function() { audio.pause(); }, - close: function() { callback("close") }, - setMicrosecondPosition: function(us) { audio.currentTime = us / 1e6; } - }; - } - audio.controls = "true"; - audio.src = filePath; - if (get && get("loop")) - audio.loop = "true"; - if (callback) { - audio.addEventListener("pause", function() { - callback("pause"); - }); - audio.addEventListener("play", function() { - callback("play"); - }); - audio.addEventListener("playing", function() { - callback("playing"); - }); - audio.addEventListener("ended", function() { - callback("ended"); - }); - callback("open") - } - } - - Jmol._loadFileData = function(applet, fileName, fSuccess, fError){ - var isRaw = []; - fileName = Jmol._checkFileName(applet, fileName, isRaw); - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (isRaw[0]) { - Jmol._getRawDataFromServer("_",fileName,fSuccess,fError); - return; - } - var info = { - type: "GET", - dataType: "text", - url: fileName, - async: Jmol._asynchronous, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error: function() {Jmol._loadError(fError)} - } - Jmol._checkAjaxPost(info); - Jmol._ajax(info); - } - - Jmol._getInfoFromDatabase = function(applet, database, query){ - if (database == "====") { - var data = Jmol.db._restQueryXml.replace(/QUERY/,query); - var info = { - dataType: "text", - type: "POST", - contentType:"application/x-www-form-urlencoded", - url: Jmol.db._restQueryUrl, - data: encodeURIComponent(data) + "&req=browser", - success: function(data) {Jmol._ajaxDone();Jmol._extractInfoFromRCSB(applet, database, query, data)}, - error: function() {Jmol._loadError(null)}, - async: Jmol._asynchronous - } - return Jmol._ajax(info); - } - query = "?call=getInfoFromDatabase&database=" + database - + "&query=" + encodeURIComponent(query); - return Jmol._contactServer(query, function(data) {Jmol._setInfo(applet, database, data)}); - } - - Jmol._extractInfoFromRCSB = function(applet, database, query, output) { - var n = output.length/5; - if (n == 0) - return; - if (query.length == 4 && n != 1) { - var QQQQ = query.toUpperCase(); - var pt = output.indexOf(QQQQ); - if (pt > 0 && "123456789".indexOf(QQQQ.substring(0, 1)) >= 0) - output = QQQQ + "," + output.substring(0, pt) + output.substring(pt + 5); - if (n > 50) - output = output.substring(0, 250); - output = output.replace(/\n/g,","); - var url = Jmol._restReportUrl.replace(/IDLIST/,output); - Jmol._loadFileData(applet, url, function(data) {Jmol._setInfo(applet, database, data) }); - } - } - - Jmol._checkAjaxPost = function(info) { - var pt = info.url.indexOf("?POST?"); - if (pt > 0) { - info.data = info.url.substring(pt + 6); - info.url = info.url.substring(0, pt); - info.type = "POST"; - info.contentType = "application/x-www-form-urlencoded"; - } - } - Jmol._contactServer = function(data,fSuccess,fError){ - var info = { - dataType: "text", - type: "GET", - url: Jmol._serverUrl + data, - success: function(a) {Jmol._loadSuccess(a, fSuccess)}, - error:function() { Jmol._loadError(fError) }, - async:fSuccess ? Jmol._asynchronous : false - } - Jmol._checkAjaxPost(info); - return Jmol._ajax(info); - } - - Jmol._setQueryTerm = function(applet, query) { - if (!query || !applet._hasOptions || query.substring(0, 7) == "http://") - return; - if (Jmol._isDatabaseCall(query)) { - var database = query.substring(0, 1); - query = query.substring(1); - if (query.substring(0,1) == database && "=$".indexOf(database) >= 0) - query = query.substring(1); - var d = Jmol._getElement(applet, "select"); - if (d && d.options) - for (var i = 0; i < d.options.length; i++) - if (d[i].value == database) - d[i].selected = true; - } - Jmol.$val(Jmol.$(applet, "query"), query); - } - - Jmol._search = function(applet, query, script) { - arguments.length > 1 || (query = null); - Jmol._setQueryTerm(applet, query); - query || (query = Jmol.$val(Jmol.$(applet, "query"))) - if (query.indexOf("!") == 0) { - // command prompt in this box as well - // remove exclamation point "immediate" indicator - applet._script(query.substring(1)); - return; - } - query && (query = query.replace(/\"/g, "")); - applet._showInfo(false); - Jmol._searchMol(applet, query, script, true); - } - - Jmol._searchMol = function(applet, query, script, checkView) { - var database; - if (Jmol._isDatabaseCall(query)) { - database = query.substring(0, 1); - query = query.substring(1); - } else { - database = (applet._hasOptions ? Jmol.$val(Jmol.$(applet, "select")) : "$"); - } - if (database == "=" && query.length == 3) - query = "=" + query; // this is a ligand - var dm = database + query; - if (!query || dm.indexOf("?") < 0 && dm == applet._thisJmolModel) { - return; - } - applet._thisJmolModel = dm; - var view; - if (checkView && applet._viewSet != null && (view = Jmol.View.__findView(applet._viewSet, {chemID:dm})) != null) { - Jmol.View.__setView(view, applet, false); - return; - } - - if (database == "$" || database == ":") - applet._jmolFileType = "MOL"; - else if (database == "=") - applet._jmolFileType = "PDB"; - applet._searchDatabase(query, database, script); - } - - Jmol._searchDatabase = function(applet, query, database, script) { - applet._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(applet, database, query.split("?")[0]); - return true; - } - if (Jmol.db._DirectDatabaseCalls[database]) { - applet._loadFile(database + query, script); - return true; - } - return false; - } - - Jmol._syncBinaryOK="?"; - - Jmol._canSyncBinary = function(isSilent) { - if (Jmol._isAsync) return true; - if (self.VBArray) return (Jmol._syncBinaryOK = false); - if (Jmol._syncBinaryOK != "?") return Jmol._syncBinaryOK; - Jmol._syncBinaryOK = true; - try { - var xhr = new window.XMLHttpRequest(); - xhr.open( "text", Jmol._ajaxTestSite, false ); - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - } else if (xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch( e ) { - var s = "JSmolCore.js: synchronous binary file transfer is requested but not available"; - System.out.println(s); - if (Jmol._alertNoBinary && !isSilent) - alert (s) - return Jmol._syncBinaryOK = false; - } - return true; - } - - Jmol._binaryTypes = [".cdx","mmtf",".bcif",".gz",".bz2",".jpg",".gif",".png",".zip",".jmol",".bin",".smol",".spartan",".pmb",".mrc",".map",".ccp4",".dn6",".delphi",".omap",".pse",".dcd",".lut",".uk/pdbe/densities/",".uk/pdbe/volume-server/"]; - - Jmol.isBinaryUrl = function(url) { - for (var i = Jmol._binaryTypes.length; --i >= 0;) - if (url.indexOf(Jmol._binaryTypes[i]) >= 0) return true; - return false; - } - - Jmol._getFileData = function(fileName, fSuccess, doProcess) { - // use host-server PHP relay if not from this host - var isBinary = Jmol.isBinaryUrl(fileName); - var isPDB = (fileName.indexOf(".gz") >= 0 && fileName.indexOf("rcsb.org") >= 0); - if (isPDB) { - // avoid unnecessary binary transfer - fileName = fileName.replace(/\.gz/,""); - isBinary = false; - } - var asBase64 = (isBinary && !fSuccess && !Jmol._canSyncBinary(isPDB)); - var isPost = (fileName.indexOf("?POST?") >= 0); - if (fileName.indexOf("file:/") == 0 && fileName.indexOf("file:///") != 0) - fileName = "file://" + fileName.substring(5); /// fixes IE problem - var isMyHost = (fileName.indexOf("://") < 0 || fileName.indexOf(document.location.protocol) == 0 && fileName.indexOf(document.location.host) >= 0); - var isHttps2Http = (Jmol._httpProto == "https://" && fileName.indexOf("http://") == 0); - var isDirectCall = Jmol._isDirectCall(fileName); - if (!isDirectCall && fileName.indexOf("?ALLOWSORIGIN?") >= 0) { - isDirectCall = true; - fileName = fileName.replace(/\?ALLOWSORIGIN\?/,""); - } - //if (fileName.indexOf("http://pubchem.ncbi.nlm.nih.gov/") == 0)isDirectCall = false; - - var cantDoSynchronousLoad = (!isMyHost && Jmol.$supportsIECrossDomainScripting()); - var data = null; - if (isHttps2Http || asBase64 || !isMyHost && !isDirectCall || !fSuccess && cantDoSynchronousLoad ) { - data = Jmol._getRawDataFromServer("_",fileName, fSuccess, fSuccess, asBase64, true); - } else { - fileName = fileName.replace(/file:\/\/\/\//, "file://"); // opera - var info = {dataType:(isBinary ? "binary" : "text"),async:!!fSuccess}; - if (isPost) { - info.type = "POST"; - info.url = fileName.split("?POST?")[0] - info.data = fileName.split("?POST?")[1] - } else { - info.type = "GET"; - info.url = fileName; - } - if (fSuccess) { - info.success = function(data) { fSuccess(Jmol._xhrReturn(info.xhr))}; - info.error = function() { fSuccess(info.xhr.statusText)}; - } - info.xhr = Jmol.$ajax(info); - if (!fSuccess) { - data = Jmol._xhrReturn(info.xhr); - } - } - if (!doProcess) - return data; - if (data == null) { - data = ""; - isBinary = false; - } - isBinary && (isBinary = Jmol._canSyncBinary(true)); - return (isBinary ? Jmol._strToBytes(data) : JU.SB.newS(data)); - } - - Jmol._xhrReturn = function(xhr){ - if (!xhr.responseText && xhr.responseText !== '' || self.Clazz && Clazz.instanceOf(xhr.response, self.ArrayBuffer)) { - // Safari or error - return xhr.response || xhr.statusText; - } - return xhr.responseText; - } - - Jmol._isDirectCall = function(url) { - if (url.indexOf("?ALLOWSORIGIN?") >= 0) - return true; - for (var key in Jmol.db._DirectDatabaseCalls) { - if (key.indexOf(".") >= 0 && url.indexOf(key) >= 0) - return true; - } - return false; - } - - Jmol._cleanFileData = function(data) { - if (data.indexOf("\r") >= 0 && data.indexOf("\n") >= 0) { - return data.replace(/\r\n/g,"\n"); - } - if (data.indexOf("\r") >= 0) { - return data.replace(/\r/g,"\n"); - } - return data; - }; - - Jmol._getFileType = function(name) { - var database = name.substring(0, 1); - if (database == "$" || database == ":") - return "MOL"; - if (database == "=") - return (name.substring(1,2) == "=" ? "LCIF" : "PDB"); - // just the extension, which must be PDB, XYZ..., CIF, or MOL - name = name.split('.').pop().toUpperCase(); - return name.substring(0, Math.min(name.length, 3)); - }; - - Jmol._getZ = function(applet, what) { - return applet && applet._z && applet._z[what] || Jmol._z[what]; - } - - Jmol._incrZ = function(applet, what) { - return applet && applet._z && ++applet._z[what] || ++Jmol._z[what]; - } - - Jmol._hideLocalFileReader = function(applet, cursor) { - applet._localReader && Jmol.$setVisible(applet._localReader, false); - applet._readingLocal = false; - Jmol.setCursor(applet, 0); - } - - Jmol.loadFileFromDialog = function(applet) { - Jmol.loadFileAsynchronously(null, applet, null, null); - } - - Jmol.loadFileAsynchronously = function(fileLoadThread, applet, fileName, appData) { - if (fileName && fileName.indexOf("?") != 0) { - // LOAD ASYNC command - var fileName0 = fileName; - fileName = Jmol._checkFileName(applet, fileName); - var fSuccess = function(data) {Jmol._setData(fileLoadThread, fileName, fileName0, data, appData, applet)}; - fSuccess = Jmol._checkCache(applet, fileName, fSuccess); - if (fileName.indexOf("|") >= 0) - fileName = fileName.split("|")[0]; - return (fSuccess == null ? null : Jmol._getFileData(fileName, fSuccess)); - } - // we actually cannot suggest a fileName, I believe. - if (!Jmol.featureDetection.hasFileReader) { - var msg = "Local file reading is not enabled in your browser"; - return (fileLoadThread ? fileLoadThread.setData(msg, null, null, appData, applet) : alert(msg)); - } - if (!applet._localReader) { - var div = '
' - Jmol.$after("#" + applet._id + "_appletdiv", div.replace(/ID/g, applet._id + "_localReader")); - applet._localReader = Jmol.$(applet, "localReader"); - } - Jmol.$appEvent(applet, "localReader_loadurl", "click"); - Jmol.$appEvent(applet, "localReader_loadurl", "click", function(evt) { - var file = prompt("Enter a URL"); - if (!file)return - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(null, file, file, null, appData, applet); - }); - Jmol.$appEvent(applet, "localReader_loadfile", "click"); - Jmol.$appEvent(applet, "localReader_loadfile", "click", function(evt) { - var file = Jmol.$(applet, "localReader_files")[0].files[0]; - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { // DONE == 2 - Jmol._hideLocalFileReader(applet, 0); - Jmol._setData(fileLoadThread, file.name, file.name, evt.target.result, appData, applet); - } - }; - try { - reader.readAsArrayBuffer(file); - } catch (e) { - alert("You must select a file first."); - } - }); - Jmol.$appEvent(applet, "localReader_cancel", "click"); - Jmol.$appEvent(applet, "localReader_cancel", "click", function(evt) { - Jmol._hideLocalFileReader(applet); - if (fileLoadThread) - fileLoadThread.setData("#CANCELED#", null, null, appData, applet); - }); - Jmol.$setVisible(applet._localReader, true); - applet._readingLocal = true; - } - - Jmol._setData = function(fileLoadThread, filename, filename0, data, appData, applet) { - data && (data = Jmol._strToBytes(data)); - if (data != null && (fileLoadThread == null || filename.indexOf(".jdx") >= 0)) - Jmol.Cache.put("cache://" + filename, data); - if (fileLoadThread == null) { - applet._applet.openFileAsyncSpecial(data == null ? filename : "cache://" + filename, 1); - } else { - fileLoadThread.setData(filename, filename0, data, appData); - } - } - - Jmol.doAjax = function(url, postOut, dataOut) { - // called by org.jmol.awtjs2d.JmolURLConnection.doAjax() - url = url.toString(); - if (dataOut) { - - if (url.indexOf("http://") != 0 && url.indexOf("https://") != 0) - return Jmol._saveFile(url, dataOut); - var info = {async:false,url:url,type:"POST", - data:typeof data == "string" ? dataOut :";base64," + (JU || J.util).Base64.getBase64(dataOut).toString(), processData:false - }; - return Jmol.$ajax(info).responseText; - } - if (postOut) - url += "?POST?" + postOut; - return Jmol._getFileData(url, null, true); - } - - // Jmol._localFileSaveFunction -- // do something local here; Maybe try the FileSave interface? return true if successful - - Jmol._saveFile = function(filename, data, mimetype, encoding) { - if (Jmol._localFileSaveFunction && Jmol._localFileSaveFunction(filename, data)) - return "OK"; - var filename = filename.substring(filename.lastIndexOf("/") + 1); - mimetype || (mimetype = (filename.indexOf(".pdf") >= 0 ? "application/pdf" - : filename.indexOf(".png") >= 0 ? "image/png" - : filename.indexOf(".gif") >= 0 ? "image/gif" - : filename.indexOf(".jpg") >= 0 ? "image/jpg" : "")); - var isString = (typeof data == "string"); - - if (isString && data.indexOf(";base64,") >= 0) { - data = data.split(";base64,")[1]; - } else { - data = (JU || J.util).Base64.getBase64(isString ? data.getBytes("UTF-8") : data).toString(); - } - encoding || (encoding = "base64"); - - var url = Jmol._serverUrl; - url && url.indexOf("your.server") >= 0 && (url = ""); - if (Jmol._useDataURI || !url) { - // Asynchronous output generated using an anchor tag - // btoa does not work with UTF-8 data///encoding || (data = btoa(data)); - var a = document.createElement("a"); - a.href = "data:" + mimetype + ";base64," + data; - a.type = mimetype || (mimetype = "text/plain;charset=utf-8"); - a.download = filename; - a.target = "_blank"; - $("body").append(a); - a.click(); - a.remove(); - } else { - // Asynchronous outputto be reflected as a download - if (!Jmol._formdiv) { - var sform = '' - Jmol.$after("body", sform); - Jmol._formdiv = "__jsmolform__"; - } - Jmol.$attr(Jmol._formdiv, "action", url + "?" + (new Date()).getMilliseconds()); - Jmol.$val("__jsmoldata__", data); - Jmol.$val("__jsmolfilename__", filename); - Jmol.$val("__jsmolmimetype__", mimetype); - Jmol.$val("__jsmolencoding__", encoding); - Jmol.$submit("__jsmolform__"); - Jmol.$val("__jsmoldata__", ""); - Jmol.$val("__jsmolfilename__", ""); - } - return "OK"; - } - - Jmol._strToBytes = function(s) { - if (Clazz.instanceOf(s, self.ArrayBuffer)) - return Clazz.newByteArray(-1, s); - var b = Clazz.newByteArray(s.length, 0); - for (var i = s.length; --i >= 0;) - b[i] = s.charCodeAt(i) & 0xFF; - return b; - } - - ////////////// applet start-up functionality ////////////// - - Jmol._setConsoleDiv = function (d) { - if (!self.Clazz)return; - Clazz.setConsoleDiv(d); - } - - Jmol._registerApplet = function(id, applet) { - return window[id] = Jmol._applets[id] = Jmol._applets.master = Jmol._applets[id + "__" + Jmol._syncId + "__"] = applet; - } - - Jmol._readyCallback = function (appId,fullId,isReady,javaApplet,javaAppletPanel) { - appId = appId.split("_object")[0]; - var applet = Jmol._applets[appId]; - isReady = (isReady.booleanValue ? isReady.booleanValue() : isReady); - // necessary for MSIE in strict mode -- apparently, we can't call - // jmol._readyCallback, but we can call Jmol._readyCallback. Go figure... - if (isReady) { - // when leaving page, Java applet may be dead - applet._appletPanel = (javaAppletPanel || javaApplet); - applet._applet = javaApplet; - } - Jmol._track(applet)._readyCallback(appId, fullId, isReady); - } - - Jmol._getWrapper = function(applet, isHeader) { - - // id_appletinfotablediv - // id_appletdiv - // id_coverdiv - // id_infotablediv - // id_infoheaderdiv - // id_infoheaderspan - // id_infocheckboxspan - // id_infodiv - - - // for whatever reason, without DOCTYPE, with MSIE, "height:auto" does not work, - // and the text scrolls off the page. - // So I'm using height:95% here. - // The table was a fix for MSIE with no DOCTYPE tag to fix the miscalculation - // in height of the div when using 95% for height. - // But it turns out the table has problems with DOCTYPE tags, so that's out. - // The 95% is a compromise that we need until the no-DOCTYPE MSIE solution is found. - // (100% does not work with the JME linked applet) - var s; - // ... here are just for clarification in this code; they are removed immediately - if (isHeader) { - var img = ""; - if (applet._coverImage){ - var more = " onclick=\"Jmol.coverApplet(ID, false)\" title=\"" + (applet._coverTitle) + "\""; - var play = "" - img = "
" + play + "
"; - } - - var wait = (applet._isJava ? "" : ""); - - var css = Jmol._appletCssText.replace(/\'/g,'"'); - var spinner = applet._getSpinner && applet._getSpinner(); - applet._spinner = spinner = (!spinner || spinner == "none" ? "" : "background-image:url("+spinner + "); background-repeat:no-repeat; background-position:center;"); - css = spinner + (css.indexOf("style=\"") >= 0 ? css.split("style=\"")[1] : "\" " + css); - s = "\ -...
IMG WAIT\ -......
"; - var height = applet._height; - var width = applet._width; - if (typeof height !== "string" || height.indexOf("%") < 0) - height += "px"; - if (typeof width !== "string" || width.indexOf("%") < 0) - width += "px"; - s = s.replace(/IMG/, img).replace(/WAIT/, wait).replace(/Hpx/g, height).replace(/Wpx/g, width); - } else { - s = "\ -......
\ -......
\ -......
\ -.........\ -.........
\ -......
\ -...
"; - } - return s.replace(/\.\.\./g,"").replace(/[\n\r]/g,"").replace(/ID/g, applet._id); - } - - Jmol._hideLoadingSpinner = function(applet) { - if (applet._spinner) - Jmol.$css(Jmol.$(applet, "appletdiv"), {"background-image": ""}); - } - - Jmol._documentWrite = function(text) { - if (Jmol._document) { - if (Jmol._isXHTML && !Jmol._XhtmlElement) { - var s = document.getElementsByTagName("script"); - Jmol._XhtmlElement = s.item(s.length - 1); - Jmol._XhtmlAppendChild = false; - } - if (Jmol._XhtmlElement) - Jmol._domWrite(text); - else - Jmol._document.write(text); - } - return text; - } - - Jmol._domWrite = function(data) { - var pt = 0 - var Ptr = [] - Ptr[0] = 0 - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr); - if (!child) - break; - if (Jmol._XhtmlAppendChild) - Jmol._XhtmlElement.appendChild(child); - else - Jmol._XhtmlElement.parentNode.insertBefore(child, _jmol.XhtmlElement); - } - } - - Jmol._getDomElement = function(data, Ptr, closetag, lvel) { - - // there is no "document.write" in XHTML - - var e = document.createElement("span"); - e.innerHTML = data; - Ptr[0] = data.length; - -/* - // unnecessary ? - - closetag || (closetag = ""); - lvel || (lvel = 0); - var pt0 = Ptr[0]; - var pt = pt0; - while (pt < data.length && data.charAt(pt) != "<") - pt++ - if (pt != pt0) { - var text = data.substring(pt0, pt); - Ptr[0] = pt; - return document.createTextNode(text); - } - pt0 = ++pt; - var ch; - while (pt < data.length && "\n\r\t >".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var tagname = data.substring(pt0, pt); - var e = (tagname == closetag || tagname == "/" ? "" - : document.createElementNS ? document.createElementNS('http://www.w3.org/1999/xhtml', tagname) - : document.createElement(tagname)); - if (ch == ">") { - Ptr[0] = ++pt; - return e; - } - while (pt < data.length && (ch = data.charAt(pt)) != ">") { - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - pt0 = pt; - while (pt < data.length && "\n\r\t =/>".indexOf(ch = data.charAt(pt)) < 0) - pt++; - var attrname = data.substring(pt0, pt).toLowerCase(); - if (attrname && ch != "=") - e.setAttribute(attrname, "true"); - while (pt < data.length && "\n\r\t ".indexOf(ch = data.charAt(pt)) >= 0) - pt++; - if (ch == "/") { - Ptr[0] = pt + 2; - return e; - } else if (ch == "=") { - var quote = data.charAt(++pt); - pt0 = ++pt; - while (pt < data.length && (ch = data.charAt(pt)) != quote) - pt++; - var attrvalue = data.substring(pt0, pt); - e.setAttribute(attrname, attrvalue); - pt++; - } - } - Ptr[0] = ++pt; - while (Ptr[0] < data.length) { - var child = Jmol._getDomElement(data, Ptr, "/" + tagname, lvel+1); - if (!child) - break; - e.appendChild(child); - } -*/ - return e; - } - - Jmol._setObject = function(obj, id, Info) { - obj._id = id; - obj.__Info = {}; - Info.z && Info.zIndexBase && (Jmol._z = Jmol._getZOrders(Info.zIndexBase)); - for (var i in Info) - obj.__Info[i] = Info[i]; - (obj._z = Info.z) || Info.zIndexBase && (obj._z = obj.__Info.z = Jmol._getZOrders(Info.zIndexBase)); - obj._width = Info.width; - obj._height = Info.height; - obj._noscript = !obj._isJava && Info.noscript; - obj._console = Info.console; - obj._cacheFiles = !!Info.cacheFiles; - obj._viewSet = (Info.viewSet == null || obj._isJava ? null : "Set" + Info.viewSet); - if (obj._viewSet != null) { - Jmol.View.__init(obj); - obj._currentView = null; - } - !Jmol._fileCache && obj._cacheFiles && (Jmol._fileCache = {}); - if (!obj._console) - obj._console = obj._id + "_infodiv"; - if (obj._console == "none") - obj._console = null; - - obj._color = (Info.color ? Info.color.replace(/0x/,"#") : "#FFFFFF"); - obj._disableInitialConsole = Info.disableInitialConsole; - obj._noMonitor = Info.disableJ2SLoadMonitor; - Jmol._j2sPath && (Info.j2sPath = Jmol._j2sPath); - obj._j2sPath = Info.j2sPath; - obj._coverImage = Info.coverImage; - obj._makeLiveImage = Info.makeLiveImage || Info.j2sPath + "/img/play_make_live.jpg"; - obj._isCovered = !!obj._coverImage; - obj._deferApplet = Info.deferApplet || obj._isCovered && obj._isJava; // must do this if covered in Java - obj._deferUncover = Info.deferUncover && !obj._isJava; // can't do this with Java - obj._coverScript = Info.coverScript; - obj._coverTitle = Info.coverTitle; - - if (!obj._coverTitle) - obj._coverTitle = (obj._deferApplet ? "activate 3D model" : "3D model is loading...") - obj._containerWidth = obj._width + ((obj._width==parseFloat(obj._width))? "px":""); - obj._containerHeight = obj._height + ((obj._height==parseFloat(obj._height))? "px":""); - obj._info = ""; - obj._infoHeader = obj._jmolType + ' "' + obj._id + '"' - obj._hasOptions = Info.addSelectionOptions; - obj._defaultModel = Info.defaultModel; - obj._readyScript = (Info.script ? Info.script : ""); - obj._readyFunction = Info.readyFunction; - if (obj._coverImage && !obj._deferApplet) - obj._readyScript += ";javascript " + id + "._displayCoverImage(false)"; - obj._src = Info.src; - - } - - Jmol._addDefaultInfo = function(Info, DefaultInfo) { - for (var x in DefaultInfo) - if (typeof Info[x] == "undefined") - Info[x] = DefaultInfo[x]; - Jmol._use && (Info.use = Jmol._use); - if (Info.use.indexOf("SIGNED") >= 0) { - if (Info.jarFile.indexOf("Signed") < 0) - Info.jarFile = Info.jarFile.replace(/Applet/,"AppletSigned"); - Info.use = Info.use.replace(/SIGNED/, "JAVA"); - Info.isSigned = true; - } - } - - Jmol._syncedApplets = []; - Jmol._syncedCommands = []; - Jmol._syncedReady = []; - Jmol._syncReady = false; - Jmol._isJmolJSVSync = false; - - Jmol._setReady = function(applet) { - Jmol._syncedReady[applet] = 1; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet._id) { - Jmol._syncedApplets[i] = applet; - Jmol._syncedReady[i] = 1; - } else if (!Jmol._syncedReady[i]) { - continue; - } - n++; - } - if (n != Jmol._syncedApplets.length) - return; - Jmol._setSyncReady(); - } - - Jmol._setDestroy = function(applet) { - //MSIE bug responds to any link click even if it is just a JavaScript call - - if (Jmol.featureDetection.allowDestroy) - Jmol.$windowOn('beforeunload', function () { Jmol._destroy(applet); } ); - } - - Jmol._destroy = function(applet) { - try { - if (applet._appletPanel) applet._appletPanel.destroy(); - applet._applet = null; - Jmol._unsetMouse(applet._canvas) - applet._canvas = null; - var n = 0; - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (Jmol._syncedApplets[i] == applet) - Jmol._syncedApplets[i] = null; - if (Jmol._syncedApplets[i]) - n++; - } - if (n > 0) - return; - Jmol._clearVars(); - } catch(e){} - } - - ////////////// misc core functionality ////////////// - - Jmol._setSyncReady = function() { - Jmol._syncReady = true; - var s = "" - for (var i = 0; i < Jmol._syncedApplets.length; i++) - if (Jmol._syncedCommands[i]) - s += "Jmol.script(Jmol._syncedApplets[" + i + "], Jmol._syncedCommands[" + i + "]);" - setTimeout(s, 50); - } - - Jmol._mySyncCallback = function(appFullName,msg) { - app = Jmol._applets[appFullName]; - if (app._viewSet) { - // when can we do this? -// if (app._viewType == "JSV" && !app._currentView.JMOL) - Jmol.View.updateFromSync(app, msg); - return; - } - if(!Jmol._syncReady || !Jmol._isJmolJSVSync) - return 1; // continue processing and ignore me - for (var i = 0; i < Jmol._syncedApplets.length; i++) { - if (msg.indexOf(Jmol._syncedApplets[i]._syncKeyword) >= 0) - Jmol._syncedApplets[i]._syncScript(msg); - } - return 0 // prevents further Jmol sync processing - } - - Jmol._getElement = function(applet, what) { - var d = document.getElementById(applet._id + "_" + what); - return (d || {}); - } - - Jmol._evalJSON = function(s,key){ - s = s + ""; - if(!s) - return []; - if(s.charAt(0) != "{") { - if(s.indexOf(" | ") >= 0) - s = s.replace(/\ \|\ /g, "\n"); - return s; - } - var A = (new Function( "return " + s ) )(); - return (!A ? null : key && A[key] != undefined ? A[key] : A); - } - - Jmol._sortMessages = function(A){ - /* - * private function - */ - function _sortKey0(a,b){ - return (a[0]b[0]?-1:0); - } - - if(!A || typeof (A) != "object") - return []; - var B = []; - for(var i = A.length - 1; i >= 0; i--) - for(var j = 0, jj= A[i].length; j < jj; j++) - B[B.length] = A[i][j]; - if(B.length == 0) - return; - B = B.sort(_sortKey0); - return B; - } - - //////////////////// mouse events ////////////////////// - - Jmol._setMouseOwner = function(who, tf) { - if (who == null || tf) { - Jmol._mouseOwner = who; - who && who._applet && (Jmol._lastAppletID = who._applet._id); - } else if (Jmol._mouseOwner == who) { - Jmol._mouseOwner = null; - } - } - - Jmol._jsGetMouseModifiers = function(ev) { - var modifiers = 0; - switch (ev.button) { - case 0: - modifiers = 16;//J.api.Event.MOUSE_LEFT; - break; - case 1: - modifiers = 8;//J.api.Event.MOUSE_MIDDLE; - break; - case 2: - modifiers = 4;//J.api.Event.MOUSE_RIGHT; - break; - } - if (ev.shiftKey) - modifiers += 1;//J.api.Event.SHIFT_MASK; - if (ev.altKey) - modifiers += 8;//J.api.Event.ALT_MASK; - if (ev.ctrlKey) - modifiers += 2;//J.api.Event.CTRL_MASK; - return modifiers; - } - - Jmol._jsGetXY = function(canvas, ev) { - if (!canvas.applet._ready || Jmol._touching && ev.type.indexOf("touch") < 0) - return false; - //ev.preventDefault(); // removed 5/9/2015 -- caused loss of focus on text-box clicking in SwingJS - var offsets = Jmol.$offset(canvas.id); - var x, y; - var oe = ev.originalEvent; - // drag-drop jQuery event is missing pageX - ev.pageX || (ev.pageX = oe.pageX); - ev.pageY || (ev.pageY = oe.pageY); - Jmol._mousePageX = ev.pageX; - Jmol._mousePageY = ev.pageY; - if (oe.targetTouches && oe.targetTouches[0]) { - x = oe.targetTouches[0].pageX - offsets.left; - y = oe.targetTouches[0].pageY - offsets.top; - } else if (oe.changedTouches) { - x = oe.changedTouches[0].pageX - offsets.left; - y = oe.changedTouches[0].pageY - offsets.top; - } else { - x = ev.pageX - offsets.left; - y = ev.pageY - offsets.top; - } - return (x == undefined ? null : [Math.round(x), Math.round(y), Jmol._jsGetMouseModifiers(ev)]); - } - - Jmol.setCursor = function(applet, c) { - if (applet._isJava || applet._readingLocal) - return; - var curs; - switch(c) { - case 1: - curs = "crosshair"; - break; - case 3: // wait - curs = "wait"; - Jmol.$setVisible(Jmol.$(applet, "waitimage"), true); - break; - case 8: // zoom - curs = "ns-resize"; - break; - case 12: // hand - curs = "grab"; - break; - case 13: - curs = "move"; - break; - default: - Jmol.$setVisible(Jmol.$(applet, "waitimage"), false); - curs = "default"; - break; - } - applet._canvas.style.cursor = curs; - } - - Jmol._gestureUpdate = function(canvas, ev) { - ev.stopPropagation(); - ev.preventDefault(); - var oe = ev.originalEvent; - switch (ev.type) { - case "touchstart": - Jmol._touching = true; - break; - case "touchend": - Jmol._touching = false; - break; - } - if (!oe.touches || oe.touches.length != 2) return false; - switch (ev.type) { - case "touchstart": - canvas._touches = [[],[]]; - break; - case "touchmove": - var offsets = Jmol.$offset(canvas.id); - var t0 = canvas._touches[0]; - var t1 = canvas._touches[1]; - t0.push([oe.touches[0].pageX - offsets.left, oe.touches[0].pageY - offsets.top]); - t1.push([oe.touches[1].pageX - offsets.left, oe.touches[1].pageY - offsets.top]); - var n = t0.length; - if (n > 3) { - t0.shift(); - t1.shift(); - } - if (n >= 2) - canvas.applet._processGesture(canvas._touches); - break; - } - return true; - } - - Jmol._jsSetMouse = function(canvas) { - - var doIgnore = function(ev) { return (!ev.target || ("" + ev.target.className).indexOf("swingjs-ui") >= 0) }; - - Jmol.$bind(canvas, 'mousedown touchstart', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); - Jmol._setMouseOwner(canvas, true); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 501, ev)) - ev.preventDefault(); - canvas.isDragging = true; - if ((ev.type == "touchstart") && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - Jmol._setConsoleDiv(canvas.applet._console); - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) { - if (ev.button != 2) - Jmol.Swing.hideMenus(canvas.applet); - canvas.applet._processEvent(501, xym); //java.awt.Event.MOUSE_DOWN - } - return !!ui; - }); - - Jmol.$bind(canvas, 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - Jmol._setMouseOwner(null); - ev.stopPropagation(); - var ui = ev.target["data-UI"]; - if (!ui || !ui.handleJSEvent(canvas, 502, ev)) - ev.preventDefault(); - canvas.isDragging = false; - if (ev.type == "touchend" && Jmol._gestureUpdate(canvas, ev)) - return !!ui; - var xym = Jmol._jsGetXY(canvas, ev); - if(xym) - canvas.applet._processEvent(502, xym);//java.awt.Event.MOUSE_UP - return !!ui; - }); - - Jmol.$bind(canvas, 'mousemove touchmove', function(ev) { // touchmove - if (doIgnore(ev)) - return true; - if (Jmol._allowKeyboardFocus) - canvas.focus(); //in Chrome and Edge, this forces a jump - // if the Jmol window is not within viewing bounds - // defer to console or menu when dragging within this canvas - if (Jmol._mouseOwner && Jmol._mouseOwner != canvas && Jmol._mouseOwner.isDragging) { - if (!Jmol._mouseOwner.mouseMove) - return true; - Jmol._mouseOwner.mouseMove(ev); - return false; - } - return Jmol._drag(canvas, ev); - }); - - - Jmol.$bind(canvas, 'keydown keyup', function(ev) { - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - var xym = Jmol._jsGetXY(canvas, ev); - var type = (ev.type == "keydown" ? 401 : 402); - canvas.applet._processKeyEvent && canvas.applet._processKeyEvent(type, xym, ev);//java.awt.Event. - return true; - }); - - Jmol._drag = function(canvas, ev) { - - ev.stopPropagation(); - ev.preventDefault(); - - var isTouch = (ev.type == "touchmove"); - if (isTouch && Jmol._gestureUpdate(canvas, ev)) - return false; - var xym = Jmol._jsGetXY(canvas, ev); - if(!xym) return false; - - if (!canvas.isDragging) - xym[2] = 0; - - var ui = ev.target["data-UI"]; - if (canvas.isdragging && (!ui || !ui.handleJSEvent(canvas, 506, ev))) {} - canvas.applet._processEvent((canvas.isDragging ? 506 : 503), xym); // java.awt.Event.MOUSE_DRAG : java.awt.Event.MOUSE_MOVE - return !!ui; -} - - Jmol.$bind(canvas, 'DOMMouseScroll mousewheel', function(ev) { // Zoom - if (doIgnore(ev)) - return true; - ev.stopPropagation(); - ev.preventDefault(); - // Webkit or Firefox - canvas.isDragging = false; - var oe = ev.originalEvent; - var scroll = (oe.detail ? oe.detail : (Jmol.featureDetection.os == "mac" ? 1 : -1) * oe.wheelDelta); // Mac and PC are reverse; but - var modifiers = Jmol._jsGetMouseModifiers(ev); - canvas.applet._processEvent(507,[scroll < 0 ? -1 : 1,0,modifiers]); - return false; - }); - - // context menu is fired on mouse down, not up, and it's handled already anyway. - - Jmol.$bind(canvas, "contextmenu", function() {return false;}); - - Jmol.$bind(canvas, 'mouseout', function(ev) { - if (doIgnore(ev)) - return true; - if (Jmol._mouseOwner && !Jmol._mouseOwner.mouseMove && !Jmol._mouseOwner.isDragging) - Jmol._setMouseOwner(null); - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(false); - //canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - //canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - //canvas.applet._processEvent(505, xym);//J.api.Event.MOUSE_EXITED - return false; - }); - - Jmol.$bind(canvas, 'mouseenter', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet._appletPanel) - canvas.applet._appletPanel.startHoverWatcher(true); - if (ev.buttons === 0 || ev.which === 0) { - canvas.isDragging = false; - var xym = Jmol._jsGetXY(canvas, ev); - if (!xym) - return false; - canvas.applet._processEvent(504, xym);//J.api.Event.MOUSE_ENTERED - canvas.applet._processEvent(502, xym);//J.api.Event.MOUSE_UP - return false; - } - }); - - Jmol.$bind(canvas, 'mousemoveoutjsmol', function(evspecial, target, ev) { - if (doIgnore(ev)) - return true; - if (canvas == Jmol._mouseOwner && canvas.isDragging) { - return Jmol._drag(canvas, ev); - } - }); - - if (canvas.applet._is2D) - Jmol.$resize(function() { - if (!canvas.applet) - return; - canvas.applet._resize(); - }); - - Jmol.$bind('body', 'mouseup touchend', function(ev) { - if (doIgnore(ev)) - return true; - if (canvas.applet) - canvas.isDragging = false; - Jmol._setMouseOwner(null); - }); - - } - - Jmol._jsUnsetMouse = function(canvas) { - canvas.applet = null; - Jmol.$bind(canvas, 'mousedown touchstart mousemove touchmove mouseup touchend DOMMouseScroll mousewheel contextmenu mouseout mouseenter', null); - Jmol._setMouseOwner(null); - } - - -////// Jmol.Swing interface for Javascript implementation of Swing dialogs and menus - -Jmol.Swing = { - // a static class - count:0, - menuInitialized:0, - menuCounter:0, - htDialogs:{} -}; - -(function(Swing) { - -SwingController = Swing; - -Swing.setDraggable = function(Obj) { - - var proto = Obj.prototype; - if (proto.setContainer) - return; - - // for menus, console, and - proto.setContainer = function(container) { - this.container = container; - container.obj = this; - this.isDragging = false; - this.ignoreMouse = false; - var me = this; - container.bind('mousedown touchstart', function(ev) { - if (me.ignoreMouse) { - me.ignoreMouse = false; - return true; - } - Jmol._setMouseOwner(me, true); - me.isDragging = true; - me.pageX = ev.pageX; - me.pageY = ev.pageY; - return false; - }); - container.bind('mousemove touchmove', function(ev) { - if (me.isDragging && Jmol._mouseOwner == me) { - me.mouseMove(ev); - return false; - } - }); - container.bind('mouseup touchend', function(ev) { - me.mouseUp(ev); - Jmol._setMouseOwner(null); - }); - }; - - proto.mouseUp = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.pageX0 += (ev.pageX - this.pageX); - this.pageY0 += (ev.pageY - this.pageY); - this.isDragging = false; - return false; - } - Jmol._setMouseOwner(null); - } - - proto.setPosition = function() { - if (Jmol._mousePageX === null) { - var id = this.applet._id + "_" + (this.applet._is2D ? "canvas2d" : "canvas"); - var offsets = Jmol.$offset(id); - Jmol._mousePageX = offsets.left; - Jmol._mousePageY = offsets.top; - } - this.pageX0 = Jmol._mousePageX; - this.pageY0 = Jmol._mousePageY; - var pos = { top: Jmol._mousePageY + 'px', left: Jmol._mousePageX + 'px' }; - this.container.css(pos); - }; - - proto.mouseMove = function(ev) { - if (this.isDragging && Jmol._mouseOwner == this) { - this.timestamp = System.currentTimeMillis(); // used for menu closure - var x = this.pageX0 + (ev.pageX - this.pageX); - var y = this.pageY0 + (ev.pageY - this.pageY); - Jmol._mousePageX = x; - Jmol._mousePageY = y; - this.container.css({ top: y + 'px', left: x + 'px' }) - } - }; - - proto.dragBind = function(isBind) { - this.applet._ignoreMouse = !isBind; - this.container.unbind('mousemoveoutjsmol'); - this.container.unbind('touchmoveoutjsmol'); - this.container.unbind('mouseupoutjsmol'); - this.container.unbind('touchendoutjsmol'); - Jmol._setMouseOwner(null); - if (isBind) { - var me = this; - this.container.bind('mousemoveoutjsmol touchmoveoutjsmol', function(evspecial, target, ev) { - me.mouseMove(ev); - }); - this.container.bind('mouseupoutjsmol touchendoutjsmol', function(evspecial, target, ev) { - me.mouseUp(ev); - }); - } - }; -} - -// Dialog // - -Swing.JSDialog = function () { -} - -Swing.setDraggable(Swing.JSDialog); - -///// calls from javajs and other Java-derived packages ///// - -Swing.getScreenDimensions = function(d) { - d.width = $(window).width(); - d.height = $(window).height(); -} - -Swing.dispose = function(dialog) { - Jmol.$remove(dialog.id + "_mover"); - delete Swing.htDialogs[dialog.id] - dialog.container.obj.dragBind(false); -// var btns = $("#" + dialog.id + " *[id^='J']"); // add descendents with id starting with "J" -// for (var i = btns.length; --i >= 0;) -// delete Dialog.htDialogs[btns[i].id] - //System.out.println("JSmolCore.js: dispose " + dialog.id) -} - -Swing.register = function(dialog, type) { - dialog.id = type + (++Swing.count); - Swing.htDialogs[dialog.id] = dialog; - //System.out.println("JSmolCore.js: register " + dialog.id) - -} - -Swing.setDialog = function(dialog) { - Jmol._setMouseOwner(null); - Jmol.$remove(dialog.id); - //System.out.println("removed " + dialog.id) - var id = dialog.id + "_mover"; - var container = Jmol._$(id); - var jd; - //System.out.println("JSmolCore.js: setDialog " + dialog.id); - if (container[0]) { - container.html(dialog.html); - jd = container[0].jd; - } else { - Jmol.$after("body","
" + dialog.html + "
"); - var jd = new Swing.JSDialog(); - container = Jmol._$(id); - dialog.container = container; - jd.applet = dialog.manager.vwr.html5Applet; - jd.setContainer(container); - jd.dialog = dialog; - jd.setPosition(); - jd.dragBind(true); - container[0].jd = jd; - } - Jmol.$bind("#" + dialog.id + " .JButton", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JComboBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JCheckBox", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTextField", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JTable", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JScrollPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - Jmol.$bind("#" + dialog.id + " .JEditorPane", "mousedown touchstart", function(event) { jd.ignoreMouse=true }); - -} - -Swing.setSelected = function(chk) { - Jmol.$prop(chk.id, 'checked', !!chk.selected); -} - -Swing.setSelectedIndex = function(cmb) { - Jmol.$prop(cmb.id, 'selectedIndex', cmb.selectedIndex); -} - -Swing.setText = function(btn) { - Jmol.$prop(btn.id, 'value', btn.text); -} - -Swing.setVisible = function(c) { - Jmol.$setVisible(c.id, c._visible); -} - -Swing.setEnabled = function(c) { - Jmol.$setEnabled(c.id, c.enabled); -} - -/// callbacks from the HTML elements //// - -Swing.click = function(element, keyEvent) { - var component = Swing.htDialogs[element.id]; - if (component) { - //System.out.println("click " + element + " " + component) - var info = component.toString(); - // table cells will have an id but are not registered - if (info.indexOf("JCheck") >= 0) { - component.selected = element.checked; - } else if (info.indexOf("JCombo") >= 0) { - component.selectedIndex = element.selectedIndex; - } else if (component.text != null) { // JButton, JTextField - component.text = element.value; - if (keyEvent && ((keyEvent.charCode || keyEvent.keyCode) != 13)) - return; - } - } - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - var key = (component ? component.name : dialog.registryKey + "/" + element.id); - //System.out.println("JSmolCore.js: click " + key); - dialog.manager.actionPerformed(key); -} - -Swing.setFront = function(dialog) { - var applet = dialog.manager.vwr.html5Applet; - if (dialog.zIndex != Jmol._getZ(applet, "dialog")) - dialog.zIndex = Jmol._incrZ(applet, "dialog"); - dialog.container && ((dialog.container[0] || dialog.container).style.zIndex = dialog.zIndex); -} - -Swing.hideMenus = function(applet) { - // called from LEFT-DOWN mouse event - var menus = applet._menus; - if (menus) - for (var i in menus) - if (menus[i]._visible) - Swing.hideMenu(menus[i]); -} - -Swing.windowClosing = function(element) { - var dialog = Swing.htDialogs[Jmol.$getAncestorDiv(element.id, "JDialog").id]; - if (dialog.registryKey) { - //System.out.println("JSmolCore.js: windowClosing " + dialog.registryKey); - dialog.manager.processWindowClosing(dialog.registryKey); - } else { - //System.out.println("JSmolCore.js: windowClosing " + dialog.title); - dialog.dispose(); - } -} - -})(Jmol.Swing); - -Jmol._track = function(applet) { - // this function inserts an iFrame that can be used to track your page's applet use. - // By default it tracks to a page at St. Olaf College, but you can change that. - // and you can use - // - // delete Jmol._tracker - // - // yourself to not have you page execute this - // - if (Jmol._tracker){ - try { - var url = Jmol._tracker + "&applet=" + applet._jmolType + "&version=" + Jmol._version - + "&appver=" + Jmol.___JmolVersion + "&url=" + encodeURIComponent(document.location.href); - var s = '' - Jmol.$after("body", s); - } catch (e) { - // ignore - } - delete Jmol._tracker; - } - return applet; -} - -var __profiling; - -Jmol.getProfile = function(doProfile) { - if (!self.Clazz || !self.JSON) - return; - if (!__profiling) - Clazz._startProfiling(__profiling = (arguments.length == 0 || doProfile)); - return Clazz.getProfile(); -} - -Jmol._getInChIKey = function(applet, data) { - if (data.indexOf("MOL=") >= 0) - data = data.split("MOL=")[1].split("\"")[0]; - -} - -Jmol._getAttr = function(s, a) { - var pt = s.indexOf(a + "="); - return (pt >= 0 && (pt = s.indexOf('"', pt)) >= 0 - ? s.substring(pt+1, s.indexOf('"', pt+1)) : null); -} - -Jmol.User = { - viewUpdatedCallback: null -} - -Jmol.View = { - -// The objective of Jmol.View is to coordinate -// asynchronous applet loading and atom/peak picking -// among any combination of Jmol, JME, and JSV. -// -// basic element is a view object: -// view = { -// viewType1: viewRecord1, -// viewType2: viewRecord2, -// viewType3: viewRecord3 -// } -// where viewType is one of (Jmol, JME, JSV) -// and a viewRecord is an object -// with elements .chemID, .applet, .data, .script -// -// Jmol.View.sets is a list of cached views[0..n] -// for a given group of applet objects with common Info.viewSet -// -// Bob Hanson 1/22/2014 7:05:38 AM - - count: 0, - applets: {}, - sets: {} -}; - -(function(View) { - -// methods called from other modules have no "_" in their name - -View.resetView = function(applet, appletNot) { - debugger; - if (appletNot) { - if (!appletNot._viewSet) - return; - var set = Jmol.View.applets[appletNot._viewSet] - for (var applet in set) { - if (applet == appletNot) - continue; - Jmol.View.resetView(applet); - } - return; - } - if (applet) { - applet._reset(); - Jmol.View.updateView(applet); - } -} - -View.updateView = function(applet, Info, _View_updateView) { - // Info.chemID, Info.data, possibly Info.viewID if no chemID - // return from applet after asynchronous download of new data - if (applet._viewSet == null) - return; - Info || (Info = {}); - Info.chemID || (applet._searchQuery = null); - Info.data || (Info.data = "N/A"); - Info.type = applet._viewType; - if((applet._currentView = View.__findView(applet._viewSet, Info)) == null) - applet._currentView = View.__createViewSet(applet._viewSet, Info.chemID, Info.viewID || Info.chemID); - applet._currentView[Info.type].data = Info.data; - applet._currentView[Info.type].smiles = applet._getSmiles(); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateView"); - View.__setView(applet._currentView, applet, false); -} - -View.updateFromSync = function(applet, msg) { - applet._updateMsg = msg; - var id = Jmol._getAttr(msg, "sourceID") || Jmol._getAttr(msg, "file"); - if (!id) - return; - var view = View.__findView(applet._viewSet, {viewID:id}); - if (view == null) - return Jmol.updateView(applet, msg); // JSV has been updated internally - if (view != applet._currentView) - View.__setView(view, applet, true); - var A = ((id = Jmol._getAttr(msg, "atoms")) && msg.indexOf("selectionhalos ON") >= 0 - ? eval("[" + id + "]") : []); - setTimeout(function(){if (applet._currentView == view)View.updateAtomPick(applet, A)}, 10); - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateFromSync"); -} - -View.updateAtomPick = function(applet, A, _View_updateAtomPick) { - var view = applet._currentView; - if (view == null) - return; - for (var viewType in view) { - if (viewType != "info" && view[viewType].applet != applet) - view[viewType].applet._updateAtomPick(A); - } - if (Jmol.User.viewUpdatedCallback) - Jmol.User.viewUpdatedCallback(applet, "updateAtomPick"); -} - -View.dumpViews = function(setID) { - var views = View.sets[setID]; - if (!views) - return; - var s = "View set " + setID + ":\n"; - var applets = View.applets[setID]; - for (var i in applets) - s += "\napplet " + applets[i]._id - + " currentView=" + (applets[i]._currentView ? applets[i]._currentView.info.viewID : null); - for (var i = views.length; --i >= 0;) { - var view = views[i]; - s += "\n\nview=" + i - + " viewID=" + view.info.viewID - + " chemID=" + view.info.chemID + "\n" - var v; - for (var viewType in view) - if (viewType != "info") - s += "\nview=" + i + " type=" + viewType + " applet=" - + ((v = view[viewType]).applet ? v.applet._id : null) - + " SMILES=" + v.smiles + "\n" - + " atomMap=" + JSON.stringify(v.atomMap) + "\n" - + " data=\n" + v.data + "\n" - } - return s -} - - -// methods starting with "__" are "private" to JSmolCore.js - -View.__init = function(applet) { - var set = applet._viewSet; - var a = View.applets; - a[set] || (a[set] = {}); - a[set][applet._viewType] = applet; -} - -View.__findView = function(set, Info) { - var views = View.sets[set]; - if (views == null) - views = View.sets[set] = []; - for (var i = views.length; --i >= 0;) { - var view = views[i]; - if (Info.viewID) { - if (view.info.viewID == Info.viewID) - return view; - } else if (Info.chemID != null && Info.chemID == view.info.chemID) { - return view; - } else { - for (var viewType in view) { - if (viewType != "info") { - if (Info.data != null && view[viewType].data != null ? Info.data == view[viewType].data - : Info.type == viewType) - return view; - } - } - } - } - return null; -} - -View.__createViewSet = function(set, chemID, viewID, _createViewSet) { - View.count++; - var view = {info:{chemID: chemID, viewID: viewID || "model_" + View.count}}; - - for (var id in Jmol._applets) { - var a = Jmol._applets[id]; - if (a._viewSet == set) - view[a._viewType] = {applet:a, data: null}; - } - View.sets[set].push(view); - return view; -} - -View.__setView = function(view, applet, isSwitch, _setView) { - // called from Jmol._searchMol and Jmol.View.setCurrentView - // to notify the applets in the set that there may be new data for them - // skip the originating applet itself and cases where the data has not changed. - // stop at first null data, because that will initiate some sort of asynchronous - // call that will be back here afterward. - - for (var viewType in view) { - if (viewType == "info") - continue; - var rec = view[viewType]; - var a = rec.applet; - var modified = (isSwitch || a != null && a._molData == ""); - - if (a == null || a == applet && !modified) - continue; // may be a mol3d required by JSV but not having a corresponding applet - var wasNull = (rec.data == null); - var haveView = (a._currentView != null); - a._currentView = view; - if (haveView && view[viewType].data == rec.data && !wasNull & !modified) - continue; - a._loadModelFromView(view); - if (wasNull) - break; - } - - // Either all are taken care of or one was null, - // in which case we have started an asynchronous - // process to get the data, and we can quit here. - // In either case, we are done. -} - -}) (Jmol.View); - -Jmol.Cache = {fileCache: {}}; - -Jmol.Cache.get = function(filename) { - return Jmol.Cache.fileCache[filename]; -} - -Jmol.Cache.put = function(filename, data) { - Jmol.Cache.fileCache[filename] = data; -} - - Jmol.Cache.setDragDrop = function(me, divname) { - Jmol.$appEvent(me, divname, "dragover", function(e) { - e = e.originalEvent; - e.stopPropagation(); - e.preventDefault(); - e.dataTransfer.dropEffect = 'copy'; - }); - Jmol.$appEvent(me, divname, "drop", function(e) { - var oe = e.originalEvent; - oe.stopPropagation(); - oe.preventDefault(); - var file = oe.dataTransfer.files[0]; - if (file == null) { - // FF and Chrome will drop an image here - // but it will be only a URL, not an actual file. - try { - file = "" + oe.dataTransfer.getData("text"); - if (file.indexOf("file:/") == 0 || file.indexOf("http:/") == 0 || file.indexOf("https:/") == 0) { - me._scriptLoad(file); - return; - } - } catch(e) { - return; - } - // some other format - return; - } - // MSIE will drop an image this way, though, and load it! - var reader = new FileReader(); - reader.onloadend = function(evt) { - if (evt.target.readyState == FileReader.DONE) { - var cacheName = "cache://DROP_" + file.name; - var bytes = Clazz.newByteArray(-1, evt.target.result); - if (divname == "console_input") { - var s = String.instantialize(bytes); - Jmol.$(me,divname).val(s.indexOf('\0') < 0 ? s : bytes.length + " bytes"); - return; - } - if (!cacheName.endsWith(".spt")) - me._appletPanel.cacheFileByName("cache://DROP_*",false); - if (me._viewType == "JSV" || cacheName.endsWith(".jdx")) // shared by Jmol and JSV - Jmol.Cache.put(cacheName, bytes); - else - me._appletPanel.cachePut(cacheName, bytes); - var xym = Jmol._jsGetXY(me._canvas, e); - var retType = [null]; - if(xym && (!me._appletPanel.setStatusDragDropped || me._appletPanel.setStatusDragDropped(0, xym[0], xym[1], cacheName, retType))) { - me._appletPanel.openFileAsyncSpecialType(cacheName, 1, retType[0]); - } - } - }; - reader.readAsArrayBuffer(file); - }); - } - -})(Jmol, jQuery); diff --git a/legacy/js/JSmolDebugOff.js b/legacy/js/JSmolDebugOff.js deleted file mode 100644 index c81f813..0000000 --- a/legacy/js/JSmolDebugOff.js +++ /dev/null @@ -1 +0,0 @@ -Jmol._debugCode = (document && document.location && document.location.href.indexOf("j2sdebugcode") >=0); diff --git a/legacy/js/JSmolGLmol.js b/legacy/js/JSmolGLmol.js deleted file mode 100644 index 8253929..0000000 --- a/legacy/js/JSmolGLmol.js +++ /dev/null @@ -1,457 +0,0 @@ -// JSmolGLmol.js -- Jmol GLmol extension author: Bob Hanson, hansonr@stolaf.edu 4/16/2012 -// biochem_fan 6/12/2012 - -// BH 2/9/2014 6:34:17 PM updated for integration of org.jmol.exportjs into org.jmol.export - -// This library requires -// -// JSmol.min.js -// JSmolThree.js -// -// prior to JmolGlmol.js - -/* - -BH: added drawSphere and getMat methods - - - GLmol - Molecular Viewer on WebGL/Javascript (0.44) - (C) Copyright 2011-2012, biochem_fan - License: dual license of MIT or LGPL3 - - This program uses - Three.js - https://github.com/mrdoob/three.js - Copyright (c) 2010-2012 three.js Authors. All rights reserved. - jQuery - http://jquery.org/ - Copyright (c) 2011 John Resig - - // ParseXYZ by Bob Hanson hansonr@stolaf.edu 6/12/2012 - - */ - -(function(THREE) { -// Workaround for Intel GMA series (gl_FrontFacing causes compilation error) -THREE.ShaderLib.lambert.fragmentShader = THREE.ShaderLib.lambert.fragmentShader.replace("gl_FrontFacing", "true"); -THREE.ShaderLib.lambert.vertexShader = THREE.ShaderLib.lambert.vertexShader.replace(/\}$/, "#ifdef DOUBLE_SIDED\n if (transformedNormal.z < 0.0) vLightFront = vLightBack;\n #endif\n }"); -})(THREE); - - -;(function(Jmol) { - -Jmol._Canvas3D = function(id, Info, type, checkOnly){ - this._uniqueId = ("" + Math.random()).substring(3); - this._id = id; - this._is2D = false; - this._isJava = false; - this._rendered = false; - this._jmolType = "Jmol._Canvas3D (Jmol/GLmol)"; - this._platform = "J.awtjs.Platform"; - if (checkOnly) - return this; - window[id] = this; - this._createCanvas(id, Info, new Jmol.GLmol); - if (!Jmol._document || this._deferApplet) - return this; - this._init(); - return this; -}; - -Jmol.GLmol = function() { - return this; -}; - -;(function(GLmol) { - - -GLmol.extendApplet = function(applet) { - - applet._refresh = function() { - - // Called by org.jmol.Viewer.viewer.refresh - - // pixelsPerAngstrom can be used to calculate the new camera position. - // modelRadius is half the distance across the screen. - // 100% implies that camera Z position is 3.5 * modelRadius, with a field of view of 16.24 degrees (2 * atan(1/7)) - - if (!this._applet) - return - - var view = this._applet.getGLmolView(); - var gl = this._GLmol; - var rg = gl.rotationGroup; - if (!rg) - return - var mg = gl.modelGroup; - var rQ = view.quaternion; - rg.quaternion = new THREE.Quaternion(-rQ.q3, -rQ.q0, rQ.q1, rQ.q2); - // cameraDistance is in units of screenPixelCount; distance is to front of scene, not to the center. - // scaled linearly by zoom - var sppa = view.scale; - rg.position.z = gl.CAMERA_Z + (view.cameraDistance+view.pixelCount*0.5)/sppa; - //model "position" is moved such that {0 0 0} is the fixedRotationCenter - mg.position.x = -view.center.x; - mg.position.y = -view.center.y; - mg.position.z = -view.center.z; - //there is also the fixedTranslation to worry about (from CTRL-ALT-drag) - if (view.perspective) { - gl.camera = gl.perspectiveCamera; - gl.camera.fov = gl.fov; - } else { - gl.camera = gl.orthoscopicCamera; - gl.camera.right = view.width * 0.5 / sppa; - gl.camera.left = -gl.camera.right; - gl.camera.top = view.height * 0.5 / sppa; - gl.camera.bottom = -gl.camera.top; - } - gl.camera.updateProjectionMatrix(); - var me = this; - requestAnimationFrame(function() {me._GLmol.show();}); - } - return applet; -} - -GLmol.extendJSExporter = function(exporter){ - - // This method will be called just after org.jmol.export.JSExporter has loaded, - // as one of its static calls. - - // exporter is org.jmol.export.JSExporter.protothpe - - // What we are doing here is overriding methods of org.jmol.export.JSExporter. - // These methods are called by that general class and implemened here usring - // GLmol and THREE. - - - exporter.jsInitExport = function(applet) { - applet._GLmol.initializeJmolExport(); - } - - exporter.jsSphere = function(applet, id, found, pt, o) { - applet._GLmol.addJmolSphere(pt, o[0], o[1]); - } - exporter.jsCylinder = function(applet, id, found, pt1, pt2, o) { - applet._GLmol.addJmolCylinder(pt1, pt2, o[0], o[1], o[2]) - } - - exporter.jsTriangle = function(applet, color, pt1, pt2, pt3) { - applet._GLmol.addJmolTriangle(color, pt1, pt2, pt3) - } - - exporter.jsEndExport = function(applet) { - applet._GLmol.finalizeJmolExport(); - applet._refresh(); - } - - exporter.jsSurface = function(applet, vertices, normals, indices, - nVertices, nPolygons, nFaces, bsPolygons, faceVertexMax, - color, vertexColors, polygonColors) { - // notes: Color is only used if both vertexColors and polygonColors are null. - // Only one of vertexColors or polygonColors will NOT be null. - // Int facevertexMax is either 3 or 4; indices may have MORE than that number - // of vertex indices, because the last one may be a flag indicating which - // edges to display when just showing mesh edges. When there are quadrilaterals, - // then nPolygons != nFaces, and you need to create both 3-sides and 4-sided faces - // based on the length of the individual indices[i] array. - - // nFaces was determined as follows: - - // boolean isAll = (bsPolygons == null); - // if (isAll) { - // for (int i = nPolygons; --i >= 0;) - // nFaces += (faceVertexMax == 4 && indices[i].length == 4 ? 2 : 1); - // } else { - // for (int i = bsPolygons.nextSetBit(0); i >= 0; i = bsPolygons.nextSetBit(i + 1)) - // nFaces += (faceVertexMax == 4 && indices[i].length == 4 ? 2 : 1); - - - var params = {}; - if (vertexColors != null) { - params.vertexColors = THREE.VertexColors; - var vc = new Array(vertexColors.length); - for (var i = vertexColors.length; --i >= 0;) - vc[i] = new THREE.Color(vertexColors[i]); - } else if (polygonColors != null) { - params.vertexColors = THREE.FaceColors; - } else { - params.color = color; - } - var geo = new THREE.Geometry(); - for (var i = 0; i < nVertices; i++) - geo.vertices.push(new THREE.Vector3(vertices[i].x, vertices[i].y, vertices[i].z)); - for (var i = 0; i < nPolygons; i++) { - var h = indices[i][0], k = indices[i][1], l = indices[i][2]; - var m = indices[i][3]; - var is3 = (faceVertexMax == 3 || indices[i].length == 3); - var f = (is3 ? new THREE.Face3(h, k, l) : new THREE.Face4(h, k, l, m)); - // we can use the normals themselves, because they have .x .y .z - f.vertexNormals[0] = normals[h]; - f.vertexNormals[1] = normals[k]; - f.vertexNormals[2] = normals[l]; - if (is3) { - if (vertexColors != null) - f.vertexColors = [vc[h], vc[k], vc[l]]; - } else { - f.vertexNormals[3] = normals[m]; - } - - if (polygonColors != null) - f.color = new THREE.Color(polygonColors[i]); - geo.faces.push(f); - } - - var obj = new THREE.Mesh(geo, new THREE.MeshLambertMaterial(params)); - obj.doubleSided = true; // generally? - //obj.material.wireframe = true; - applet._GLmol.modelGroup.add(obj); - } - -} - -GLmol.getMat = function(me, color) { - if (!me._mat || me._matColor != color) { - me._matColor = color; - me._mat = new THREE.MeshLambertMaterial({color: color, specular:0xFFFFFF }); - } - return me._mat; -}; - -GLmol.setPt = function(p,q) {p.x = q.x;p.y=q.y;p.z=q.z;}; - - -// The GLmol object is defined by the following functions: - -;(function(gp){ - -gp.create = function() { - this.container = Jmol.$(this.applet, "appletdiv"); - this.WIDTH = this.container.width(), this.HEIGHT = this.container.height(); - this.ASPECT = this.WIDTH / this.HEIGHT; - this.NEAR = 1, FAR = 800; - this.CAMERA_Z = -150; - - this.applet.aaScale = 2; - this.renderer = new THREE.WebGLRenderer({ - antialias: true, - preserveDrawingBuffer: true - }); - var canvas = this.renderer.domElement; - canvas.width = this.container.width(); - canvas.height = this.container.height(); - canvas.applet = this.applet; - Jmol._jsSetMouse(canvas); - this.applet._canvas = canvas; - canvas.style.width = "100%"; - canvas.style.height = "100%"; - canvas.id = this.id+"_canvas"; - this.container.append(canvas); - this.renderer.setSize(this.WIDTH * this.applet.aaScale, this.HEIGHT * this.applet.aaScale); // fake of full scene antialiasing - this.renderer.sortObjects = false; // hopefully improve performance - this.camera = new THREE.PerspectiveCamera(16.26, this.ASPECT, 1, 800); // will be updated anyway - this.camera.position = new THREE.Vector3(0, 0, this.CAMERA_Z); - this.camera.lookAt(new THREE.Vector3(0, 0, 0)); - this.perspectiveCamera = this.camera; - this.orthoscopicCamera = new THREE.OrthographicCamera(); - this.orthoscopicCamera.position.z = this.CAMERA_Z; - this.orthoscopicCamera.lookAt(new THREE.Vector3(0, 0, 0)); - - var me = this; - Jmol.$resize(function() { // only window can capture resize event - me.WIDTH = me.container.width(); - me.HEIGHT = me.container.height(); - me.ASPECT = me.WIDTH / me.HEIGHT; - me.renderer.setSize(me.WIDTH, me.HEIGHT); - me.camera.aspect = me.ASPECT; - me.camera.updateProjectionMatrix(); - me.show(); - }); - - this.scene = null; - this.rotationGroup = null; // which contains modelGroup - this.modelGroup = null; - - this.bgColor = 0x000000; - this.fov = 16.26; - this.fogStart = 0.4; - this.slabNear = -50; // relative to the center of rotationGroup - this.slabFar = 50; - - // Default values - this.sphereQuality = 16; //16; - this.cylinderQuality = 16; //8; - -}; - -gp.getView = function() { - if (!this.modelGroup) return [0, 0, 0, 0, 0, 0, 0, 1]; - var pos = this.modelGroup.position; - var q = this.rotationGroup.quaternion; - return [pos.x, pos.y, pos.z, this.rotationGroup.position.z, q.x, q.y, q.z, q.w]; -}; - -gp.setView = function(arg) { - if (!this.modelGroup || !this.rotationGroup) return; - this.modelGroup.position.x = arg[0]; - this.modelGroup.position.y = arg[1]; - this.modelGroup.position.z = arg[2]; - this.rotationGroup.position.z = arg[3]; - this.rotationGroup.quaternion.x = arg[4]; - this.rotationGroup.quaternion.y = arg[5]; - this.rotationGroup.quaternion.z = arg[6]; - this.rotationGroup.quaternion.w = arg[7]; - this.show(); -}; - -gp.setBackground = function(hex, a) { - a = a | 1.0; - this.bgColor = hex; - this.renderer.setClearColorHex(hex, a); - this.scene.fog.color = new THREE.Color(hex); -}; - -gp.setupLights = function(scene) { - var directionalLight = new THREE.DirectionalLight(0xFFFFFF); - directionalLight.position = new THREE.Vector3(1, 1, -2.5).normalize(); - directionalLight.intensity = 1.0; - scene.add(directionalLight); - var ambientLight = new THREE.AmbientLight(0x101010); - scene.add(ambientLight); -}; - -gp.setSlabAndFog = function() { - var center = this.rotationGroup.position.z - this.camera.position.z; - if (center < 1) center = 1; - this.camera.near = center + this.slabNear; - if (this.camera.near < 1) this.camera.near = 1; - this.camera.far = center + this.slabFar; - if (this.camera.near + 1 > this.camera.far) this.camera.far = this.camera.near + 1; - this.scene.fog.near = this.camera.near + this.fogStart * (this.camera.far - this.camera.near); -// if (this.scene.fog.near > center) this.scene.fog.near = center; - this.scene.fog.far = this.camera.far; - this.camera.updateProjectionMatrix(); -}; - -gp.initializeScene = function() { - // CHECK: Should I explicitly call scene.deallocateObject? - this.scene = new THREE.Scene(); - this.scene.fog = new THREE.Fog(this.bgColor, 100, 200); - - this.modelGroup = new THREE.Object3D(); - this.rotationGroup = new THREE.Object3D(); - this.rotationGroup.useQuaternion = true; - this.rotationGroup.quaternion = new THREE.Quaternion(0, -1, 0, 0); // was 1 0 0 0 - this.rotationGroup.add(this.modelGroup); - - this.scene.add(this.rotationGroup); - this.setupLights(this.scene); -}; - -gp.show = function() { - if (!this.scene) return; - var time = new Date(); - this.setSlabAndFog(); - this.renderer.render(this.scene, this.camera); - if (!this._rendered) { - this._rendered = true; - Jmol._hideLoadingSpinner(this.applet); - } - //console.log("rendered in " + (+new Date() - time) + "ms"); -}; - -gp.initializeJmolExport = function() { - this._view = this.getView(); - this.initializeScene(); - this.tpt1 = new THREE.Vector3(); - this.tpt2 = new THREE.Vector3(); - this._m = new THREE.Matrix4(); - this._geoTriangles = null; - if (!this.sphereGeometry) { - this.sphereGeometry = new THREE.SphereGeometry(1, this.sphereQuality, this.sphereQuality); // r, seg, ring - this.sphereGeometry0 = new THREE.SphereGeometry(1, this.sphereQuality / 4, this.sphereQuality / 4); // r, seg, ring - var cg = this.cylinderGeometry = {}; - cg['c'] = new THREE.CylinderGeometry(1, 1, 1, this.cylinderQuality, 1, true); - cg['c'].faceUvs = []; - cg['c'].faceVertexUvs = []; - cg['c0'] = new THREE.CylinderGeometry(1, 1, 1, this.cylinderQuality/4, 1, true); - cg['c0'].faceUvs = []; - cg['c0'].faceVertexUvs = []; - cg['n'] = new THREE.CylinderGeometry(1, 1, 1, this.cylinderQuality, 1, false); - cg['n'].faceUvs = []; - cg['n'].faceVertexUvs = []; - cg['n0'] = new THREE.CylinderGeometry(1, 1, 1, this.cylinderQuality/4, 1, false); - cg['n0'].faceUvs = []; - cg['n0'].faceVertexUvs = []; - } -}; - -gp.drawSphere = function(group, pt, color, radius) { - var isRough = (radius < 0.05); // typical mesh dot - var geom = (isRough ? this.sphereGeometry0 : this.sphereGeometry); - var sphere = new THREE.Mesh(geom, GLmol.getMat(this, color)); - group.add(sphere); - sphere.scale.x = sphere.scale.y = sphere.scale.z = radius; - sphere.position.x = pt.x; - sphere.position.y = pt.y; - sphere.position.z = pt.z; -} - -gp.addJmolSphere = function(pt, color, radius) { - this.drawSphere(this.modelGroup, pt, color, radius); -} - -gp.addJmolCylinder = function(pt1, pt2, color, length, radius) { - GLmol.setPt(this.tpt1,pt1); - GLmol.setPt(this.tpt2,pt2); - this.drawCylinder(this.modelGroup, this.tpt1, this.tpt2, 0 + radius, color, true); -}; - -gp.addJmolTriangle = function(color, pt1, pt2, pt3) { - var geo = this._geoTriangles; - if (!geo) - geo = this._geoTriangles = new THREE.Geometry(); - var n = geo.vertices.length; - geo.vertices.push(new THREE.Vector3(pt1.x, pt1.y, pt1.z)); - geo.vertices.push(new THREE.Vector3(pt2.x, pt2.y, pt2.z)); - geo.vertices.push(new THREE.Vector3(pt3.x, pt3.y, pt3.z)); - var f = new THREE.Face3(n, n+1, n+2, null, new THREE.Color(color)); - geo.faces.push(f); -}; - -gp.finalizeJmolExport = function() { - - if (this._geoTriangles) { - var geo = this._geoTriangles; - geo.computeFaceNormals(); - var params = {vertexColors: THREE.FaceColors}; - var obj = new THREE.Mesh(geo, new THREE.MeshLambertMaterial(params)); - obj.doubleSided = true; // generally? -// obj.material.wireframe = true; - this.modelGroup.add(obj); - } - this.setView(this._view); -}; - -gp.drawCylinder = function(group, from, to, radius, color, cap) { - if (!from || !to) return; - - midpoint = new THREE.Vector3().add(from, to).multiplyScalar(0.5); - - var isRough = (radius < 0.05); - var geom = this.cylinderGeometry[(cap ? "c" : "n") + (isRough ? "0" : "")]; - var cylinder = new THREE.Mesh(geom, GLmol.getMat(this, color)); - cylinder.position = midpoint; - cylinder.lookAt(from); - cylinder.updateMatrix(); - cylinder.matrixAutoUpdate = false; - cylinder.matrix.multiplySelf(this._m.makeScale(radius, radius, from.distanceTo(to)).rotateX(Math.PI / 2)); - group.add(cylinder); -}; - -})(GLmol.prototype); - -})(Jmol.GLmol); - -})(Jmol); - - \ No newline at end of file diff --git a/legacy/js/JSmolJSV.js b/legacy/js/JSmolJSV.js deleted file mode 100644 index 63bc89f..0000000 --- a/legacy/js/JSmolJSV.js +++ /dev/null @@ -1,665 +0,0 @@ -/* -* JSpecView Utility functions -* Version 2.0, Copyright(c) 2006-2012, Dept of Chemistry, University of the West Indies, Mona -* Robert J Lancashire robert.lancashire@uwimona.edu.jm -* -* -* 12:19 PM 3/8/2012 added support for JSpecViewAppletPro -- BH -* 5/21/2012 -- incorporated as JmolJSV.js into Jmol -* -*/ - -// BH 2019.04.27 fixes 1H+13C viewing -// BH 1/14/2017 7:12:47 PM adds proto._showTooltip -// BH 4/24/2016 4:42:06 PM working around Resolver 2D issues -// BH 2/2/2014 11:39:44 AM Jmol/JSME/JSV working triad -// BH 1/30/2014 1:04:09 PM adds Info.viewSet -// BH 10/10/2013 1:25:28 PM JSV HTML5 option -/* - Inserts the JSpecView applet in any compatible User Agent using the tag - uses IE conditional comments to distinguish between IE and Mozilla - see http://msdn.microsoft.com/workshop/author/dhtml/overview/ccomment_ovw.asp -*/ - -;(function (Jmol, document, $) { - - Jmol._JSVApplet = function(id, Info, checkOnly){ - this._version="2.0"; - this._jmolType = "Jmol._JSVApplet" + (Info.isSigned ? " (signed)" : ""); - this._viewType = "JSV"; - this._id = id; - this._uniqueId = ("" + Math.random()).substring(3); - this._isJava = true; - Jmol._setObject(this, id, Info); - this._startupScript = Jmol._JSVApplet.getStartupScript(this, Info); - this._syncKeyword = "JSpecView:" - if (checkOnly) - return this; - this._width = Info.width; - this._height = Info.height; - this._isSigned = Info.isSigned; - this._isJava = true; - this._isPro = this._isSigned; - this._dataMultiplier=1; - this._hasOptions = Info.addSelectionOptions; - this._info = ""; - this._infoHeader = this._jmolType + ' "' + this._id + '"' - this._defaultModel = Info.defaultModel; - this._readyFunction = Info.readyFunction; - this._ready = false; - this._applet = null; - this._jarFile = Info.jarFile || (Info.isSigned ? "JSpecViewAppletSigned.jar" : "JSpecViewApplet.jar"); - this._jarPath = Info.jarPath || "java"; - this._memoryLimit = Info.memoryLimit || 512; - this._canScript = function(script) {return true;}; - this._containerWidth = this._width + ((this._width==parseFloat(this._width))? "px":""); - this._containerHeight = this._height + ((this._height==parseFloat(this._height))? "px":""); - this._initialize = function(codebaseDirectory, fileNameOrUseSignedApplet) { - Jmol.controls == undefined || Jmol.controls._onloadResetForms(); - } - this._create(id, Info); - return this; - } - -;(function (Applet, proto) { - Applet._get = function(id, Info, checkOnly) { - // note that the variable name the return is assigned to MUST match the first parameter in quotes - // applet = Jmol.getJSVApplet("applet", Info) - - Info || (Info = {}); - var DefaultInfo = { - width: 800, - height: 300, - debug: false, - color: "#A0A0A0", - jarPath: "java", - jarFile: "JSpecViewApplet.jar", - j2sPath: "j2s", - use: "HTML5", - isSigned: false, - initParams: null, - readyFunction: null, - script: null - }; - Jmol._addDefaultInfo(Info, DefaultInfo); - - Info.serverURL && (Jmol._serverUrl = Info.serverURL); - - var javaAllowed = false; - var applet = null; - var List = Info.use.toUpperCase().split("#")[0].split(" "); - for (var i = 0; i < List.length; i++) { - switch (List[i]) { - case "JAVA": - javaAllowed = true; - if (Jmol.featureDetection.supportsJava()) - applet = new Applet(id, Info, checkOnly); - break; - case "WEBGL": - case "HTML5": - Info._isLayered = true; - Info._isJSV = true; - Info._platform = "JSV.awtjs2d.Platform"; - Jmol._Canvas2D.prototype = Jmol._jsSetPrototype(new Applet(id,Info, true)); - applet = new Jmol._Canvas2D(id, Info, "JSV", checkOnly); - break; - } - if (applet != null) - break; - } - if (applet == null) { - if (checkOnly || !javaAllowed) - applet = {_jmolType : "none" }; - else if (javaAllowed) - applet = new Applet(id, Info); - } - return (checkOnly ? applet : Jmol._registerApplet(id, applet)); - } - - Applet.getStartupScript = function(applet, Info) { - return (Info.initParams ? Info.initParams : "") - + ';appletID ' + applet._id + ';syncID '+ Jmol._syncId - + ';backgroundcolor ' + applet._color - + ';appletReadyCallbackFunctionName Jmol._readyCallback'// + applet._id + '._readyCallback' - + ';syncCallbackFunctionName Jmol._mySyncCallback;'; - } - - proto._newApplet = function(viewerOptions) { - return (this._isPro ? new JSV.appletjs.JSVAppletPro(viewerOptions) - : new JSV.appletjs.JSVApplet(viewerOptions)); - } - - proto._addCoreFiles = function() { - Jmol._addCoreFile("jsv", this._j2sPath, this.__Info.preloadCore); - if (Jmol._debugCode) { - // no min package for that - Jmol._addExec([this, null, "JSV.appletjs.JSVApplet", "load JSV"]); - if (this._isPro) - Jmol._addExec([this, null, "JSV.appletjs.JSVAppletPro", "load JSV(signed)"]); - } - } - - proto._create = function(id, Info){ - - Jmol._setObject(this, id, Info); - this._startupScript = Applet.getStartupScript(this, Info); - - var params = { - boxbgcolor: this._color, - boxfgcolor: "white", - syncId: Jmol._syncId, - code:"jspecview.applet.JSVApplet" + (this._isSigned ? "Pro" : "") - }; - - Jmol._Applet._createApplet(this, Info, params); - } - - proto._cover = function (doCover) { - // TODO: cover options here, including Java - if (!this._isJava) - this._newCanvas(false); - this._showInfo(false); - this._init(); - }; - - proto._readyCallback = function(id, fullid, isReady) { - if (!isReady) - return; // ignore -- page is closing - this._ready = true; - this._readyScript && setTimeout(id + "._script(" + id + "._readyScript)",50); - this._showInfo(true); - this._showInfo(false); - this._readyFunction && this._readyFunction(this); - Jmol.Cache.setDragDrop(this, "appletdiv"); - Jmol._setReady(this); - } - - proto._checkDeferred = function(script) { - return false; - } - - proto._scriptLoad = function(file, script, _jsv_scriptLoad) { - script || (script = ""); - var doscript = (this._isJava || !this._noscript); - if (!this._isSigned || this._viewSet != null) - return false; - if (doscript) - this._script("load \"" + file + "\";" + script); - else - this._applet.openFile(file); - this._checkDeferred(""); - return true; - } - - proto._clearConsole = Jmol._Applet.prototype._clearConsole; - proto._showInfo = Jmol._Applet.prototype._showInfo; - proto._show = Jmol._Applet.prototype._show; - - proto._search = function(query, script){ - query || (query = Jmol.$val(Jmol.$(this, "query"))) - var a = this; - if (a._viewSet && !query.startsWith("!")) { - a = Jmol.View.applets[a._viewSet]; - a = a.Jmol || a.JSV || this; - } - Jmol._search(a, query); - } - - proto._searchDatabase = function(query, database) { - return this._applet.runScript("load ID \"" + query + "\" \"" + database + query + "\"") - } - - proto._script = function(script) { - if (!this._ready) { - this._readyScript || (this._readyScript = ";"); - this._readyScript += ";" + script; - return; - } - this._applet.runScript(script); - } - - proto._syncScript = function(script) { - this._applet.syncScript(script); - } - - proto._getPropertyAsJSON = function(sKey) { - return "" + this._applet.getPropertyAsJSON(sKey); - } - - proto._getPropertyAsJavaObject = function(sKey) { - return this._applet.getPropertyAsJavaObject(sKey); - } - - proto._getPropertyAsArray = function(sKey,sValue) { - return Jmol._evalJSON(this._getPropertyAsJSON(sKey,sValue),sKey); - } - - proto._resizeApplet = Jmol._Applet.prototype._resizeApplet; - - proto._loadFile = function(fileName, params){ - this._showInfo(false); - params || (params = ""); - this._thisJSVModel = "" + Math.random(); - // TODO -// this._script("zap;set echo middle center;echo Retrieving data..."); - if (this._jvsIsSigned && this._viewSet == null) { - this._script("load \"" + fileName + "\"" + params); - return; - } - var me = this; - Jmol._loadFileData(this, fileName, function(data){me._loadInline(data)}, function(data){me._loadInline(null)}); - } - - proto._showTooltip = function(text) { - var s = ""; - var t = this._tooltip; - if (!t) { - Jmol.$after("body",s); - t = this._tooltip = Jmol.$(this, "tooltip"); - } - t.hide(); - this._tooltipTimer && clearTimeout(this._tooltipTimer); - this._tooltipTimer1 && clearTimeout(this._tooltipTimer1); - var me = this; - this._tooltipTimer1 = setTimeout(function(){ - t[0].style.left = (Jmol._mousePageX+10) + "px"; - t[0].style.top = (Jmol._mousePageY+20) + "px"; - t[0].innerHTML = text; - t.show(); - me._tooltipTimer = setTimeout(function(){t.hide()},4000); - },50); - } - - proto._loadInline = function(data) { - // called when loading JDX data - this._currentView = null; - if (data != null) - this._applet.loadInline(data); - if (this._viewSet != null) - Jmol.View.updateView(this, {data:data}); - } - - proto._loadModelFromView = function(view, _jsv_loadModelFromView) { - // called request to update view with view.JSV.data==null from Jmol.View - // we must get the simulation from MOL data - - this._currentView = view; - var molData = null; - var rec = view.JSV; - var vJmol = view.Jmol; - var vJME = view.JME; - if (!vJME && !vJmol && view.info.chemID == null) { - rec.data = "N/A"; // this has to be a simulation to work - return; - } - var v = null; - if (vJmol) { - molData = vJmol.data; - if (molData ? true : vJmol.applet && vJME && vJME.data) - v = vJmol - } - if (!molData && !v && (v = vJME) != null) - molData = vJME.data; - - - if (v && !molData) { - // complete Jmol or JME needs first - v.applet._loadModelFromView(view); - return; - } - - if (this._getAppletInfo("SOURCEID") == view.info.viewID) { - this._applet.runScriptNow("SELECT ID \"" + view.info.viewID + "\""); - return; - } - // get the simulation into JSpecView - var script = this.__Info.preloadScript; - if (this._addC13) - script = "CLOSE ALL"; - else if (script == null) - script = "CLOSE VIEWS;CLOSE SIMULATIONS > 1"; - script += "; LOAD ID \"" + view.info.viewID + "\" APPEND \"http://SIMULATION/MOL=" + molData.replace(/\n/g,"\\n") + "\""; - if (this._addC13) - script += "; LOAD ID \"" + view.info.viewID + "__C13\" APPEND \"http://SIMULATION/C13/MOL=" + molData.replace(/\n/g,"\\n") + "\""; - this._applet.runScriptNow(script); - // update Jmol and/or JME to correspond with the model returned. - molData = this._getAppletInfo("DATA_mol"); - if (!molData) - return; - Jmol.View.updateView(this, {chemID:view.info.chemID, data:molData}); - this._propagateView(view, molData); - } - - proto._propagateView = function(view, molData, _jsv_propagateView) { - var vJmol = view.Jmol; - var vJME = view.JME; - if (vJmol) { - vJmol.data = molData; - if (vJmol.applet) - vJmol.applet._loadModelFromView(this._currentView); - if (vJME) - vJME.applet._loadFromJmol(vJmol.applet, "jmeh"); - } else if (vJME) { - vJME.data = molData; - vJME.applet._loadModelFromView(this._currentView); - } - this.__selectSpectrum(); - } - - proto._reset = function(_jmol_resetView) { - this._script("view clear"); - } - - - proto._updateView = function(msgOrPanel, peakData, _jsv_updateView) { - if (this._viewSet == null || !this._applet || msgOrPanel && msgOrPanel.vwr) - return; - // JSV applet will call this, but we don't care for now - if (!peakData) { - // comming from JSmolCore.js -- view not found; new load - // generally we will IGNORE THIS as an actual spectrum load, but if there - // is a MOL file, that should be recognized. - var msg = msgOrPanel; - if (msg && (msg.indexOf("http://SIMULATION" >= 0) || msg.indexOf("cache://") >= 0)) { - var molData = this._getAppletInfo("DATA_mol"); - if (molData) { - Jmol.View.updateView(this, { chemID: "", viewID: Jmol._getAttr(msg, "sourceID") || Jmol._getAttr(msg, "file"), data:molData}); - this._propagateView(this._currentView, molData); - } - } - return; - } - // called from file load or panel selection or peak selection - Jmol.View.updateFromSync(this, peakData); - } - - proto.__selectSpectrum = function() { - // not entirely clear why this should be necessary, but it is, especially - // after a peak pick - var me = this; - setTimeout(function() {me._applet.runScript("SELECT ID \"" + me._currentView.info.viewID + "\"")},10); - } - - proto._updateAtomPick = function(A) { - // from JSmolCore.js - // send the message to JSpecView to highlight a peak; - // will result in a return to _updateView providing a '); - // seems to be necessary when there are two spectra and when this atom is clicked, - // this structure is not yet highlighted. - this.__selectSpectrum(); - } - - proto._getAppletInfo = function(key) { - return "" + this._applet.getPropertyAsJavaObject(key).get(key) - } - - proto.__loadModel = function(data, chemID, viewID) { - // retun from asynchronous call in loadModelFromView - if (data == null) - return; - Jmol.View.updateView(this, {chemID:chemID, data:data, viewID:viewID}); - } - - proto._showStatus = function(msg, title) { - // from JSV - title && (msg = title + "\n\n\n" + msg); - alert (msg); - } - - proto._getSmiles = function() { - return null; - } - -})(Jmol._JSVApplet, Jmol._JSVApplet.prototype); - -////// additional API for JSpecView //////////// - - /** - * returns a Java Map - * -- use key = "" for full set - * -- key can drill down into spectra selecting specific subsets of data - */ - - Jmol.jsvGetPropertyAsJavaObject = function(jsvApplet, key) { - return jsvApplet._applet.getPropertyAsJavaObject(key) - } - - /** - * returns a JSON equivalent of jsvGetPropertyAsJavaObject - * -- use key = "" for full set - * -- key can drill down into spectra selecting specific subsets of data - */ - - Jmol.jsvGetPropertyAsJSON = function(jsvApplet, key) { - return "" + jsvApplet._applet.getPropertyAsJSON(key) - } - - Jmol.jsvIsPro = function(jsvApplet) { - return (jsvApplet._applet.isPro() ? true : false); - } - - Jmol.jsvIsSigned = function(jsvApplet) { - return (jsvApplet._applet.isSigned() ? true : false); - } - - /** - * Returns the calculated colour of a visible spectrum (Transmittance) - * - * @return Color as a string - */ - Jmol.jsvGetSolnColour = function(jsvApplet) { - return "" + jsvApplet._applet.getSolnColour(); - } - - /** - * Method that can be called from another applet or from javascript to return - * the coordinate of clicked point in the plot area of the - * JSVPanel - * - * @return A String representation of the coordinate - */ - - Jmol.jsvGetCoordinate = function(jsvApplet) { - return "" + jsvApplet._applet.getCoordinate(); - } - - /** - * Delivers spectrum coded as desired: XY, SQZ, PAC, DIF, DIFDUP, FIX, AML, CML - * - * @param type - * @param n -- nth spectrum in set: -1 for current; 0->[nSpec-1] for a specific one - * @return data or "only spectra available" - * - */ - - Jmol.jsvExport = function(jsvApplet, exportType, n) { - return "" + jsvApplet._applet.exportSpectrum(exportType, n); - } - - /** - * runs a script right now, without queuing it, and returns - * only after completion - * returns TRUE if succesful (ureliably; under development) - */ - Jmol.jsvRunScriptNow = function(jsvApplet, script) { - return (jsvApplet._applet.runScriptNow(script) ? true : false); - } - - /** - * runs a script using a queue, possibly waiting until an applet is ready - * same as Jmol.script(jsvApplet, script) - * - * @param script - */ - Jmol.jsvRunScript = function(jsvApplet, script) { - jsvApplet.runScript(script); - } - - /** - * Loads in-line JCAMP-DX data into the existing applet window - * - * @param data - * String - */ - - Jmol.jsvLoadInline = function(jsvApplet, data, params) { - jsvApplet._loadInline(data); - // currently params are ignored - } - - Jmol.jsvSetFilePath = function(jsvApplet, tmpFilePath) { - jsvApplet._applet.setFilePath(tmpFilePath); - } - - /** - * Sets the spectrum to the specified block number - * same as SPECTRUMNUMBER n - * @param n -- starting with 1 - */ - Jmol.jsvSetSpectrumNumber = function(jsvApplet, n) { - jsvApplet._applet.setSpectrumNumber(n); - } - - /** - * toggles the grid on/off - */ - - Jmol.jsvToggleGrid = function(jsvApplet) { - jsvApplet._applet.toggleGrid(); - } - - /** - * toggles the coordinate display - */ - Jmol.jsvToggleCoordinate = function(jsvApplet) { - jsvApplet._applet.toggleCoordinate(); - } - - /** - * toggles the integration graph on/off - */ - Jmol.jsvToggleIntegration = function(jsvApplet) { - jsvApplet._applet.toggleIntegration(); - } - - /** - * adds a highlight to a portion of the plot area - * - * @param x1 - * the starting x value - * @param x2 - * the ending x value - * @param r - * the red portion of the highlight color or -1 - * @param g - * the green portion of the highlight color or -1 - * @param b - * the blue portion of the highlight color or -1 - * @param a - * the alpha portion of the highlight color or -1 - */ - Jmol.jsvAddHighlight = function(jsvApplet, x1, x2, r, g, b, a) { - if (arguments.length == 7) - jsvApplet._applet.addHighlight(x1, x2, r, g, b, a); - } - - /** - * removes all highlights from the plot area - */ - Jmol.jsvRemoveAllHighlights = function(jsvApplet) { - jsvApplet._applet.removeAllHighlights(); - } - - /** - * removes a highlight from the plot area - * - * @param x1 - * the starting x value - * @param x2 - * the ending x value - */ - Jmol.jsvRemoveHighlight = function(jsvApplet, x1, x2) { - jsvApplet._applet.removeHighlight(x1, x2); - } - - /** - * Method that can be called from another applet or from javascript that - * toggles reversing the plot on a JSVPanel - */ - Jmol.jsvReversePlot = function(jsvApplet) { - jsvApplet._applet.reversePlot(); - } - - /** - * Writes a message to the status label - * - * @param msg - * the message - */ - Jmol.jsvWriteStatus = function(jsvApplet, msg) { - jsvApplet._applet.writeStatus(msg); - } - - Jmol.jsvSetVisible = function(jsvApplet, TF) { - jsvApplet._applet.setVisible(TF); - } - - Jmol.getJSVAppletHtml = function(applet, Info) { - // optional Info here - if (Info) { - var d = Jmol._document; - Jmol._document = null; - applet = Jmol.getJSVApplet(applet, Info); - Jmol._document = d; - } - return applet._code; - } - -Jmol.newGrayScaleImage = function(context, image, width, height, grayBuffer) { - var c; - image || (image = Jmol.$(context.canvas.applet, "image")[0]); - if (image == null) { - var appId = context.canvas.applet._id; - var id = appId + "_imagediv"; - c = document.createElement("canvas"); - c.id = id; - c.style.width = width + "px"; - c.style.height = height + "px"; - c.width = width; - c.height = height; - - var layer = document.getElementById(appId + "_contentLayer"); - image = new Image(); - image.canvas = c; - image.appId = appId; - image.id = appId + "_image"; - image.layer = layer; - image.w = width; - image.h = height; - image.onload = function(e) { - try { - URL.revokeObjectURL(image.src); - } catch (e) {} - }; - var div = document.createElement("div"); - image.div = div; - div.style.position="absolute"; - layer.appendChild(div); - div.appendChild(image); - } - c = image.canvas.getContext("2d"); - var imageData = c.getImageData(0, 0, width, height); - var buf = imageData.data; - var ng = grayBuffer.length; - var pt = 0; - for (var i = 0; i < ng; i++) { - buf[pt++] = buf[pt++] = buf[pt++] = grayBuffer[i]; - buf[pt++] = 0xFF; - } - c.putImageData(imageData, 0, 0); - image.canvas.toBlob(function(blob){image.src = URL.createObjectURL(blob)}); - return image; -} - -})(Jmol, document, jQuery); diff --git a/legacy/js/JSmolJavaExt.js b/legacy/js/JSmolJavaExt.js deleted file mode 100644 index 0a99052..0000000 --- a/legacy/js/JSmolJavaExt.js +++ /dev/null @@ -1,2682 +0,0 @@ -// JSmolJavaExt.js - -// contains class declarations for -// Integer, Byte, Short, Float, Double, Character -// EventObject, EventListenerProxy -// Throwable, Error -// and many others. If these classes have js files in java/, those files are unused - - -// This library will be wrapped by an additional anonymous function using ANT in -// build_03_tojs.xml. This task will also modify variable names. References -// to Clazz._ will not be changed, but other Clazz.xxx will be changed to -// (local scope) Clazz_xxx, allowing them to be further compressed using -// Google Closure Compiler in that same ANT task. - -// BH 2023.07.08 NaN.0 fix -// BH 10/16/2017 6:51:20 AM fixing range error for MSIE in prepareCallback setting arguments.length < 0 -// BH 10/13/2017 7:03:28 AM fix for String.initialize(bytes) applying bytes as arguments -// BH 9/18/2017 10:15:18 PM adding Integer.compare() -// BH 4/7/2017 10:48:50 AM adds Math.signum(f) -// BH 10/15/2016 9:28:13 AM adds Float.floatToIntBits(f) -// BH 3/9/2016 6:25:08 PM at least allow Error() by itself to work as before (inchi.js uses this) -// BH 12/21/2015 1:31:41 PM fixing String.instantialize for generic typed array -// BH 9/19/2015 11:05:45 PM Float.isInfinite(), Float.isNaN(), Double.isInfinite(), Double.isNaN() all not implemented -// BH 5/31/2015 5:53:04 PM Number.compareTo added -// BH 5/21/2015 5:46:30 PM Number("0xFFFFFFFF") is not -1 -// BH 4/23/2015 9:08:59 AM xx.getComponentType() is nonfunctional. Array.newInstance now defines a wrapper for .getClass().getComponentType() that works -// BH 4/12/2015 1:37:44 PM adding Math.rint = Math.round -// BH 1/16/2015 10:09:38 AM Chrome failure jqGrig due to new String("x").toString() not being a simple string -// BH 8/14/2014 6:49:22 PM Character class efficiencies -// BH 7/24/2014 9:02:18 AM most browsers do not support String.codePointAt() -// BH 7/11/2014 4:17:22 PM fix for Boolean.valueOf("false") not being false -// BH 5/27/2014 6:29:59 AM ensure floats and doubles have decimal point in toString -// BH 4/1/2014 12:23:41 PM Encoding moved to Clazz._Encoding; -// BH 4/1/2014 7:51:46 AM removing java.lang.B00lean -// BH 3/7/2014 9:17:10 AM removing Array.toString; moving that code here from j2sJmol.js -// BH 1/30/2014 9:04:25 AM adding Throwable.getStackTrace() as a STRING -// BH 12/4/2013 9:20:44 PM fix for reassigning Date.prototype.toString() -// BH 12/3/2013 11:43:10 AM bizarre Safari bug in reassigning Boolean (OK, I admit, we shouldn't have done that...) -// BH 12/1/2013 6:50:16 AM evit Number.prototype.toString assignment removed! -// BH 11/30/2013 1:46:31 PM fixing Byte, Short, Long, Integer, Float, Double to reflect proper bounds and error conditions -// BH 11/29/2013 8:58:49 PM removing Boolean.toString(boolean) -// BH 11/4/2013 7:34:26 AM changing "var nativeClazz" to "var nativeClass" to avoid ANT replacement of "nativeClazz." to "nativeClazz_" -// BH 10/19/2013 1:29:27 PM fixed String.$replace() -// BH 10/18/2013 6:09:23 PM fixed (Double|Float).valueOf(NaN).valueOf(), which should return NaN, not throw an error -// BH 10/12/2013 11:18:44 AM fixed bug in Double(String) and Float(String) that was returning typeof "string" -// BH 10/10/2013 2:40:20 PM added Math.log10 -// BH 7/23/2013 7:24:01 AM fixing Number.shortValue() and Number.byteValue() for negative values -// BH 6/16/2013 1:31:30 PM adding /| in String.replace -- thank you David Koes -// BH 3/13/2013 12:49:23 PM setting Boolean.valueOf() "@" -// BH 3/2/2013 10:46:45 PM removed Double.valueOf(String) -// BH 11/6/2012 8:26:33 PM added instanceof Int32Array in String.instantialize -// BH 10/13/2012 11:38:07 PM corrected Integer.parseInt to allow only +-0123456789; created Integer.parseIntRadix -// BH 11/1/2012 added Short -// BH 9/10/2012 6:27:21 AM added java.net.URL... classes -// BH 1/7/2013 7:40:06 AM added Clazz.dateToString - -;(function(Clazz) { - -// moved here from package.js -// these classes will be created as objects prior to any others -// and are then available immediately - - Clazz._Loader.registerPackages("java", [ "io", "lang", "lang.reflect", "util" ]); - - var sJU = "java.util"; - - //var sJU = "JU"; - //Clazz._Loader.registerPackages (sJU, ["regex", "zip"]); - //var javautil = JU; - - var javautil = java.util; - - Clazz._Loader.ignore([ - "net.sf.j2s.ajax.HttpRequest", - sJU + ".MapEntry.Type", - "java.net.UnknownServiceException", // unnecessary for Jmol - "java.lang.Runtime", - "java.security.AccessController", - "java.security.PrivilegedExceptionAction", - "java.io.File", - "java.io.FileInputStream", - "java.io.FileWriter", - "java.io.OutputStreamWriter", -// sJU + ".Calendar", // bypassed in ModelCollection -// "java.text.SimpleDateFormat", // not used -// "java.text.DateFormat", // not used - sJU + ".concurrent.Executors" - ]) - -Math.rint = Math.round; - -Math.log10||(Math.log10=function(a){return Math.log(a)/2.302585092994046}); - -Math.signum||(Math.signum=function(d){return(d==0.0||isNaN(d))?d:d < 0 ? -1 : 1}); - -if(Clazz._supportsNativeObject){ - // Number and Array are special -- do not override prototype.toString -- "length - 2" here - for(var i=0;i 0 ? x - 0x10000 : x); -}); - -Clazz.defineMethod(Number,"byteValue", -function(){ -var x = Math.round(this)&0xff; -return (this < 0 && x > 0 ? x - 0x100 : x); -}); - -Clazz.defineMethod(Number,"intValue", -function(){ -return Math.round(this)&0xffffffff; -}); - -Clazz.defineMethod(Number,"longValue", -function(){ -return Math.round(this); -}); - -Clazz.defineMethod(Number,"floatValue", -function(){ -return this.valueOf(); -}); -Clazz.defineMethod(Number,"doubleValue", -function(){ -return parseFloat(this.valueOf()); -}); - -Clazz.overrideMethod(Number,"hashCode", -function(){ -return this.valueOf(); -}); - -java.lang.Integer=Integer=function(){ -Clazz.instantialize(this,arguments); -}; -Clazz.decorateAsType(Integer,"Integer",Number,Comparable,null,true); -Integer.prototype.valueOf=function(){return 0;}; -Integer.toString=Integer.prototype.toString=function(){ -if(arguments.length!=0){ -return""+arguments[0]; -} else if(this===Integer){ -return"class java.lang.Integer"; -} -return""+this.valueOf(); -}; - -/* - -Clazz.makeConstructor(Integer, -function(){ -this.valueOf=function(){ -return 0; -}; -}); -*/ - - -Clazz.overrideConstructor(Integer, function(v){ - v == null && (v = 0); - if (typeof v != "number") - v = Integer.parseIntRadix(v, 10); - this.valueOf=function(){return v;}; -}); //BH -/* -Clazz.makeConstructor(Integer, -function(s){ -var value=Integer.parseInt(s,10); -this.valueOf=function(){ -return value; -}; -},"String"); -*/ -Integer.MIN_VALUE=Integer.prototype.MIN_VALUE=-0x80000000; -Integer.MAX_VALUE=Integer.prototype.MAX_VALUE=0x7fffffff; -Integer.TYPE=Integer.prototype.TYPE=Integer; - - -Integer.compare = Clazz.defineMethod(Integer,"compare", -function(i,j) { - return (i < j ? -1 : i > j ? 1 : 0); -},"Number,Number"); - -Clazz.defineMethod(Integer,"bitCount", -function(i) { - i = i - ((i >>> 1) & 0x55555555); - i = (i & 0x33333333) + ((i >>> 2) & 0x33333333); - i = (i + (i >>> 4)) & 0x0f0f0f0f; - i = i + (i >>> 8); - i = i + (i >>> 16); - return i & 0x3f; -},"Number"); -Integer.bitCount=Integer.prototype.bitCount; - -Clazz.defineMethod(Integer,"numberOfLeadingZeros", -function(i) { - if (i == 0) return 32; - var n = 1; - if (i >>> 16 == 0) { n += 16; i <<= 16; } - if (i >>> 24 == 0) { n += 8; i <<= 8; } - if (i >>> 28 == 0) { n += 4; i <<= 4; } - if (i >>> 30 == 0) { n += 2; i <<= 2; } - n -= i >>> 31; - return n; -},"Number"); -Integer.numberOfLeadingZeros=Integer.prototype.numberOfLeadingZeros; - -Clazz.defineMethod(Integer,"numberOfTrailingZeros", -function(i) { - if (i == 0) return 32; - var n = 31; - var y = i <<16; if (y != 0) { n = n -16; i = y; } - y = i << 8; if (y != 0) { n = n - 8; i = y; } - y = i << 4; if (y != 0) { n = n - 4; i = y; } - y = i << 2; if (y != 0) { n = n - 2; i = y; } - return n - ((i << 1) >>> 31); -},"Number"); -Integer.numberOfTrailingZeros=Integer.prototype.numberOfTrailingZeros; - -Clazz.defineMethod(Integer,"parseIntRadix", -function(s,radix){ -if(s==null){ -throw new NumberFormatException("null"); -}if(radix<2){ -throw new NumberFormatException("radix "+radix+" less than Character.MIN_RADIX"); -}if(radix>36){ -throw new NumberFormatException("radix "+radix+" greater than Character.MAX_RADIX"); -} -if (radix == 10) { - for (var i = s.length; --i >= 0;) { - var c = s.charCodeAt(i); - if (c >= 48 && c <= 57) continue; - if (i > 0 || c != 43 && c != 45) - throw new NumberFormatException("Not a Number : "+s); - - } -} -var i=parseInt(s,radix); -if(isNaN(i)){ -throw new NumberFormatException("Not a Number : "+s); -} -return i; -},"String, Number"); -Integer.parseIntRadix=Integer.prototype.parseIntRadix; - -Clazz.defineMethod(Integer,"parseInt", -function(s){ -return Integer.parseIntRadix(s,10); -},"String"); -Integer.parseInt=Integer.prototype.parseInt; - -/* -Clazz.defineMethod(Integer,"$valueOf", -function(s){ -return new Integer(Integer.parseIntRadix(s,10)); -},"String"); -*/ - -Clazz.overrideMethod(Integer,"$valueOf", -function(s){ -return new Integer(s); -}); - -/* -Clazz.defineMethod(Integer,"$valueOf", -function(s,r){ -return new Integer(Integer.parseIntRadix(s,r)); -},"String, Number"); -*/ - -Integer.$valueOf=Integer.prototype.$valueOf; - - -Clazz.overrideMethod(Integer,"equals", -function(s){ -if(s==null||!Clazz.instanceOf(s,Integer)){ -return false; -} -return s.valueOf()==this.valueOf(); -},"Object"); -Integer.toHexString=Integer.prototype.toHexString=function(d){ -if(d.valueOf)d=d.valueOf(); -if (d < 0) { -var b = d & 0xFFFFFF; -var c = ((d>>24)&0xFF); -return c._numberToString(16) + (b = "000000" + b._numberToString(16)).substring(b.length - 6); -} -return d._numberToString(16);}; -Integer.toOctalString=Integer.prototype.toOctalString=function(d){if(d.valueOf)d=d.valueOf();return d._numberToString(8);}; -Integer.toBinaryString=Integer.prototype.toBinaryString=function(d){if(d.valueOf)d=d.valueOf();return d._numberToString(2);}; - -Integer.decodeRaw=Clazz.defineMethod(Integer,"decodeRaw", function(n){ -if (n.indexOf(".") >= 0)n = ""; -var i = (n.startsWith("-") ? 1 : 0); -n = n.replace(/\#/, "0x").toLowerCase(); -var radix=(n.startsWith("0x", i) ? 16 : n.startsWith("0", i) ? 8 : 10); -// The general problem with parseInt is that is not strict -- ParseInt("10whatever") == 10. -// Number is strict, but Number("055") does not work, though ParseInt("055", 8) does. -// need to make sure negative numbers are negative -n = Number(n) & 0xFFFFFFFF; -return (radix == 8 ? parseInt(n, 8) : n); -},"~S"); - -Integer.decode=Clazz.defineMethod(Integer,"decode", function(n){ - n = Integer.decodeRaw(n); - if (isNaN(n) || n < Integer.MIN_VALUE|| n > Integer.MAX_VALUE) - throw new NumberFormatException("Invalid Integer"); - return new Integer(n); -},"~S"); - -Clazz.overrideMethod(Integer,"hashCode", -function(){ -return this.valueOf(); -}); - -// Note that Long is problematic in JavaScript - -java.lang.Long=Long=function(){ -Clazz.instantialize(this,arguments); -}; -Clazz.decorateAsType(Long,"Long",Number,Comparable,null,true); -Long.prototype.valueOf=function(){return 0;}; -Long.toString=Long.prototype.toString=function(){ -if(arguments.length!=0){ -return""+arguments[0]; -}else if(this===Long){ -return"class java.lang.Long"; -} -return""+this.valueOf(); -}; - -Clazz.overrideConstructor(Long, function(v){ - v == null && (v = 0); - v = (typeof v == "number" ? Math.round(v) : Integer.parseIntRadix(v, 10)); -this.valueOf=function(){return v;}; -}); - -//Long.MIN_VALUE=Long.prototype.MIN_VALUE=-0x8000000000000000; -//Long.MAX_VALUE=Long.prototype.MAX_VALUE=0x7fffffffffffffff; -Long.TYPE=Long.prototype.TYPE=Long; - -Clazz.defineMethod(Long,"parseLong", -function(s,radix){ - return Integer.parseInt(s, radix || 10); -}); - -Long.parseLong=Long.prototype.parseLong; - -Clazz.overrideMethod(Long,"$valueOf", -function(s){ -return new Long(s); -}); -/* -Clazz.defineMethod(Long,"$valueOf", -function(s){ -return new Long(s); -},"Number"); - -Clazz.defineMethod(Long,"$valueOf", -function(s,r){ -return new Long(Long.parseLong(s,r)); -},"String, Number"); -*/ -Long.$valueOf=Long.prototype.$valueOf; -Clazz.overrideMethod(Long,"equals", -function(s){ -if(s==null||!Clazz.instanceOf(s,Long)){ -return false; -} -return s.valueOf()==this.valueOf(); -},"Object"); -Long.toHexString=Long.prototype.toHexString=function(i){ -return i.toString(16); -}; -Long.toOctalString=Long.prototype.toOctalString=function(i){ -return i.toString(8); -}; -Long.toBinaryString=Long.prototype.toBinaryString=function(i){ -return i.toString(2); -}; - - -Long.decode=Clazz.defineMethod(Long,"decode", -function(n){ - n = Integer.decodeRaw(n); - if (isNaN(n)) - throw new NumberFormatException("Invalid Long"); - return new Long(n); -},"~S"); - -java.lang.Short = Short = function () { -Clazz.instantialize (this, arguments); -}; -Clazz.decorateAsType (Short, "Short", Number, Comparable, null, true); -Short.prototype.valueOf = function () { return 0; }; -Short.toString = Short.prototype.toString = function () { - if (arguments.length != 0) { - return "" + arguments[0]; - } else if (this === Short) { - return "class java.lang.Short"; // Short.class.toString - } - return "" + this.valueOf (); -}; - -Clazz.overrideConstructor(Short, -function (v) { - v == null && (v = 0); - if (typeof v != "number") - v = Integer.parseIntRadix(v, 10); - v = v.shortValue(); - this.valueOf = function () {return v;}; -}); - - -Short.MIN_VALUE = Short.prototype.MIN_VALUE = -32768; -Short.MAX_VALUE = Short.prototype.MAX_VALUE = 32767; -Short.TYPE = Short.prototype.TYPE = Short; - -Clazz.defineMethod(Short, "parseShortRadix", -function (s, radix) { -return Integer.parseIntRadix(s, radix).shortValue(); -}, "String, Number"); -Short.parseShortRadix = Short.prototype.parseShortRadix; - -Clazz.defineMethod(Short, "parseShort", -function (s) { -return Short.parseShortRadix (s, 10); -}, "String"); - -Short.parseShort = Short.prototype.parseShort; - -/* -Clazz.defineMethod(Short, "$valueOf", -function (s) { -return new Short(Short.parseShort (s, 10)); -}, "String"); - */ - -Clazz.overrideMethod(Short, "$valueOf", -function (s) { -return new Short(s); -}); - -/* -Clazz.defineMethod(Short, "$valueOf", -function (s, r) { -return new Short(Short.parseShort (s, r)); -}, "String, Number"); - */ - -Short.$valueOf = Short.prototype.$valueOf; -Clazz.overrideMethod(Short, "equals", -function (s) { -if(s == null || !Clazz.instanceOf(s, Short) ){ - return false; -} -return s.valueOf() == this.valueOf(); -}, "Object"); -Short.toHexString = Short.prototype.toHexString = function (i) { - return i.toString (16); -}; -Short.toOctalString = Short.prototype.toOctalString = function (i) { - return i.toString (8); -}; -Short.toBinaryString = Short.prototype.toBinaryString = function (i) { - return i.toString (2); -}; -Short.decode = Clazz.defineMethod(Short, "decode", -function(n){ - n = Integer.decodeRaw(n); - if (isNaN(n) || n < -32768|| n > 32767) - throw new NumberFormatException("Invalid Short"); - return new Short(n); -}, "~S"); - -java.lang.Byte=Byte=function(){ -Clazz.instantialize(this,arguments); -}; -Clazz.decorateAsType(Byte,"Byte",Number,Comparable,null,true); -Byte.prototype.valueOf=function(){return 0;}; -Byte.toString=Byte.prototype.toString=function(){ -if(arguments.length!=0){ -return""+arguments[0]; -}else if(this===Byte){ -return"class java.lang.Byte"; -} -return""+this.valueOf(); -}; -Clazz.makeConstructor(Byte, -function(v){ - if (typeof v != "number") - v = Integer.parseIntRadix(v, 10); - v = v.byteValue(); -this.valueOf=function(){ -return v; -}; -}); - -Byte.serialVersionUID=Byte.prototype.serialVersionUID=-7183698231559129828; -Byte.MIN_VALUE=Byte.prototype.MIN_VALUE=-128; -Byte.MAX_VALUE=Byte.prototype.MAX_VALUE=127; -Byte.SIZE=Byte.prototype.SIZE=8; -Byte.TYPE=Byte.prototype.TYPE=Byte; - -Clazz.defineMethod(Byte,"parseByteRadix", -function(s,radix){ - return Integer.parseIntRadix(s, radix).byteValue(); -},"String, Number"); -Byte.parseByteRadix=Byte.prototype.parseByteRadix; - -Clazz.defineMethod(Byte,"parseByte", -function(s){ -return Byte.parseByte(s,10); -},"String"); - -Byte.parseByte=Byte.prototype.parseByte; - -Clazz.overrideMethod(Byte, "$valueOf", -function (s) { -return new Byte(s); -}); - -Byte.$valueOf=Byte.prototype.$valueOf; -Clazz.overrideMethod(Byte,"equals", -function(s){ -if(s==null||!Clazz.instanceOf(s,Byte)){ -return false; -} -return s.valueOf()==this.valueOf(); -},"Object"); -Byte.toHexString=Byte.prototype.toHexString=function(i){ -return i.toString(16); -}; -Byte.toOctalString=Byte.prototype.toOctalString=function(i){ -return i.toString(8); -}; -Byte.toBinaryString=Byte.prototype.toBinaryString=function(i){ -return i.toString(2); -}; -Byte.decode=Clazz.defineMethod(Byte,"decode", -function(n){ - n = Integer.decodeRaw(n); - if (isNaN(n) || n < -128|| n > 127) - throw new NumberFormatException("Invalid Byte"); -return new Byte(n); -},"~S"); - -Clazz._floatToString = function(f) { - var s = ""+f - if (s.indexOf(".") < 0 && s.indexOf("e") < 0 && s != "NaN") - s += ".0"; - return s; -} - -java.lang.Float=Float=function(){ -Clazz.instantialize(this,arguments); -}; -Clazz.decorateAsType(Float,"Float",Number,Comparable,null,true); -Float.prototype.valueOf=function(){return 0;}; -Float.toString=Float.prototype.toString=function(){ -if(arguments.length!=0){ -return Clazz._floatToString(arguments[0]); -}else if(this===Float){ -return"class java.lang.Float"; -} -return Clazz._floatToString(this.valueOf()); -}; - -Clazz._a32 = null; - -Float.floatToIntBits = function(f) { -var a = Clazz._a32 || (Clazz._a32 = new Float32Array(1)); -a[0] = f; -return new Int32Array(a.buffer)[0]; -} - -Clazz.overrideConstructor(Float, function(v){ - v == null && (v = 0); - if (typeof v != "number") - v = Number(v); - this.valueOf=function(){return v;} -}); - -Float.serialVersionUID=Float.prototype.serialVersionUID=-2671257302660747028; -Float.MIN_VALUE=Float.prototype.MIN_VALUE=1.4e-45; -Float.MAX_VALUE=Float.prototype.MAX_VALUE=3.4028235e+38; -Float.NEGATIVE_INFINITY=Number.NEGATIVE_INFINITY; -Float.POSITIVE_INFINITY=Number.POSITIVE_INFINITY; -Float.NaN=Number.NaN; -Float.TYPE=Float.prototype.TYPE=Float; - -Clazz.defineMethod(Float,"parseFloat", -function(s){ -if(s==null){ -throw new NumberFormatException("null"); -} -if (typeof s == "number")return s; // important -- typeof NaN is "number" and is OK here -var floatVal=Number(s); -if(isNaN(floatVal)){ -throw new NumberFormatException("Not a Number : "+s); -} -return floatVal; -},"String"); -Float.parseFloat=Float.prototype.parseFloat; - -Clazz.overrideMethod(Float,"$valueOf", -function(s){ -return new Float(s); -}); - -Float.$valueOf=Float.prototype.$valueOf; - -Clazz.defineMethod(Float,"isNaN", -function(num){ -return isNaN(arguments.length == 1 ? num : this.valueOf()); -},"Number"); -Float.isNaN=Float.prototype.isNaN; -Clazz.defineMethod(Float,"isInfinite", -function(num){ -return!isFinite(arguments.length == 1 ? num : this.valueOf()); -},"Number"); -Float.isInfinite=Float.prototype.isInfinite; - -Clazz.overrideMethod(Float,"equals", -function(s){ -if(s==null||!Clazz.instanceOf(s,Float)){ -return false; -} -return s.valueOf()==this.valueOf(); -},"Object"); - -java.lang.Double=Double=function(){ -Clazz.instantialize(this,arguments); -}; -Clazz.decorateAsType(Double,"Double",Number,Comparable,null,true); -Double.prototype.valueOf=function(){return 0;}; -Double.toString=Double.prototype.toString=function(){ -if(arguments.length!=0){ -return Clazz._floatToString(arguments[0]); -}else if(this===Double){ -return"class java.lang.Double"; -} -return Clazz._floatToString(this.valueOf()); -}; - -Clazz.overrideConstructor(Double, function(v){ - v == null && (v = 0); - if (typeof v != "number") - v = Double.parseDouble(v); - this.valueOf=function(){return v;}; -}); // BH - -Double.serialVersionUID=Double.prototype.serialVersionUID=-9172774392245257468; -Double.MIN_VALUE=Double.prototype.MIN_VALUE=4.9e-324; -Double.MAX_VALUE=Double.prototype.MAX_VALUE=1.7976931348623157e+308; -Double.NEGATIVE_INFINITY=Number.NEGATIVE_INFINITY; -Double.POSITIVE_INFINITY=Number.POSITIVE_INFINITY; -Double.NaN=Number.NaN; -Double.TYPE=Double.prototype.TYPE=Double; - -Clazz.defineMethod(Double,"isNaN", -function(num){ -return isNaN(arguments.length == 1 ? num : this.valueOf()); -},"Number"); -Double.isNaN=Double.prototype.isNaN; -Clazz.defineMethod(Double,"isInfinite", -function(num){ -return!isFinite(arguments.length == 1 ? num : this.valueOf()); -},"Number"); -Double.isInfinite=Double.prototype.isInfinite; - -Clazz.defineMethod(Double,"parseDouble", -function(s){ -if(s==null){ -throw new NumberFormatException("null"); -} -if (typeof s == "number")return s; // important -- typeof NaN is "number" and is OK here -var doubleVal=Number(s); -if(isNaN(doubleVal)){ -throw new NumberFormatException("Not a Number : "+s); -} -return doubleVal; -},"String"); -Double.parseDouble=Double.prototype.parseDouble; - -/* -Clazz.defineMethod(Double,"$valueOf", -function(s){ -return new Double(this.parseDouble(s)); -},"String"); -*/ - -Clazz.defineMethod(Double,"$valueOf", -function(v){ -return new Double(v); -},"Number"); - -Double.$valueOf=Double.prototype.$valueOf; - -Clazz.overrideMethod(Double,"equals", -function(s){ -if(s==null||!Clazz.instanceOf(s,Double)){ -return false; -} -return s.valueOf()==this.valueOf(); -},"Object"); - - -//java.lang.B00lean = Boolean; ?? BH why this? -Boolean = java.lang.Boolean = Boolean || function () {Clazz.instantialize (this, arguments);}; -if (Clazz._supportsNativeObject) { - for (var i = 0; i < Clazz._extendedObjectMethods.length; i++) { - var p = Clazz._extendedObjectMethods[i]; - Boolean.prototype[p] = Clazz._O.prototype[p]; - } -} -Boolean.__CLASS_NAME__="Boolean"; -Clazz.implementOf(Boolean,[java.io.Serializable,java.lang.Comparable]); -Boolean.equals=Clazz._innerFunctions.equals; -Boolean.getName=Clazz._innerFunctions.getName; -Boolean.serialVersionUID=Boolean.prototype.serialVersionUID=-3665804199014368530; - -//Clazz.makeConstructor(Boolean, -//function(value){ -//this.valueOf=function(){ -//return value; -//}; -//},"~B"); - -Clazz.overrideConstructor(Boolean, -function(s){ - var b = ((typeof s == "string" ? Boolean.toBoolean(s) : s) ? true : false); - this.valueOf=function(){return b;}; -},"~O"); - -Boolean.parseBoolean=Clazz.defineMethod(Boolean,"parseBoolean", -function(s){ -return Boolean.toBoolean(s); -},"~S"); -Clazz.defineMethod(Boolean,"booleanValue", -function(){ -return this.valueOf(); -}); -Boolean.$valueOf=Clazz.overrideMethod(Boolean,"$valueOf", -function(b){ -return((typeof b == "string"? "true".equalsIgnoreCase(b) : b)?Boolean.TRUE:Boolean.FALSE); -}); - -/* -Boolean.toString=Clazz.defineMethod(Boolean,"toString", -function(b){ -return b?"true":"false"; -},"~B"); -*/ - -Clazz.overrideMethod(Boolean,"toString", -function(){ -return this.valueOf()?"true":"false"; -}); -Clazz.overrideMethod(Boolean,"hashCode", -function(){ -return this.valueOf()?1231:1237; -}); -Clazz.overrideMethod(Boolean,"equals", -function(obj){ -if(Clazz.instanceOf(obj,Boolean)){ -return this.booleanValue()==obj.booleanValue(); -}return false; -},"~O"); -Boolean.getBoolean=Clazz.defineMethod(Boolean,"getBoolean", -function(name){ -var result=false; -try{ -result=Boolean.toBoolean(System.getProperty(name)); -}catch(e){ -if(Clazz.instanceOf(e,IllegalArgumentException)){ -}else if(Clazz.instanceOf(e,NullPointerException)){ -}else{ -throw e; -} -} -return result; -},"~S"); -Clazz.overrideMethod(Boolean,"compareTo", -function(b){ -return(b.value==this.value?0:(this.value?1:-1)); -},"Boolean"); -Boolean.toBoolean=Clazz.defineMethod(Boolean,"toBoolean", -($fz=function(name){ -return((name!=null)&&name.equalsIgnoreCase("true")); -},$fz.isPrivate=true,$fz),"~S"); -Boolean.TRUE=Boolean.prototype.TRUE=new Boolean(true); -Boolean.FALSE=Boolean.prototype.FALSE=new Boolean(false); -Boolean.TYPE=Boolean.prototype.TYPE=Boolean; - - -Clazz._Encoding=new Object(); - -(function(Encoding) { - -Encoding.UTF8="utf-8"; -Encoding.UTF16="utf-16"; -Encoding.ASCII="ascii"; - - -Encoding.guessEncoding=function(str){ -if(str.charCodeAt(0)==0xEF&&str.charCodeAt(1)==0xBB&&str.charCodeAt(2)==0xBF){ -return Encoding.UTF8; -}else if(str.charCodeAt(0)==0xFF&&str.charCodeAt(1)==0xFE){ -return Encoding.UTF16; -}else{ -return Encoding.ASCII; -} -}; - -Encoding.guessEncodingArray=function(a){ -if(a[0]==0xEF&&a[1]==0xBB&&a[2]==0xBF){ -return Encoding.UTF8; -}else if(a[0]==0xFF&&a[1]==0xFE){ -return Encoding.UTF16; -}else{ -return Encoding.ASCII; -} -}; - -Encoding.readUTF8=function(str){ -if (typeof str != "string") return Encoding.readUTF8Array(str); -var encoding=Encoding.guessEncoding(str); -var startIdx=0; -if(encoding==Encoding.UTF8){ -startIdx=3; -}else if(encoding==Encoding.UTF16){ -startIdx=2; -} -var arrs=new Array(); -for(var i=startIdx;i0xc0&&charCode<0xe0){ -var c1=charCode&0x1f; -i++; -var c2=str.charCodeAt(i)&0x3f; -var c=(c1<<6)+c2; -arrs[arrs.length]=String.fromCharCode(c); -}else if(charCode>=0xe0){ -var c1=charCode&0x0f; -i++; -var c2=str.charCodeAt(i)&0x3f; -i++; -var c3=str.charCodeAt(i)&0x3f; -var c=(c1<<12)+(c2<<6)+c3; -arrs[arrs.length]=String.fromCharCode(c); -} -} -return arrs.join(''); -}; - -Encoding.readUTF8Array=function(a){ -var encoding=Encoding.guessEncodingArray(a); -var startIdx=0; -if(encoding==Encoding.UTF8){ -startIdx=3; -}else if(encoding==Encoding.UTF16){ -startIdx=2; -} -var arrs=new Array(); -for(var i=startIdx;i0xc0&&charCode<0xe0){ -var c1=charCode&0x1f; -var c2=a[++i]&0x3f; -var c=(c1<<6)+c2; -arrs[arrs.length]=String.fromCharCode(c); -}else if(charCode>=0xe0){ -var c1=charCode&0x0f; -var c2=a[++i]&0x3f; -var c3=a[++i]&0x3f; -var c=(c1<<12)+(c2<<6)+c3; -arrs[arrs.length]=String.fromCharCode(c); -} -} -return arrs.join(''); -}; - -Encoding.convert2UTF8=function(str){ -var encoding=this.guessEncoding(str); -var startIdx=0; -if(encoding==Encoding.UTF8){ -return str; -}else if(encoding==Encoding.UTF16){ -startIdx=2; -} - -var offset=0; -var arrs=new Array(offset+str.length-startIdx); - -for(var i=startIdx;i>6); -var c2=0x80+(charCode&0x003f); -arrs[offset+i-startIdx]=String.fromCharCode(c1)+String.fromCharCode(c2); -}else{ -var c1=0xe0+((charCode&0xf000)>>12); -var c2=0x80+((charCode&0x0fc0)>>6); -var c3=0x80+(charCode&0x003f); -arrs[offset+i-startIdx]=String.fromCharCode(c1)+String.fromCharCode(c2)+String.fromCharCode(c3); -} -} -return arrs.join(''); -}; -Encoding.base64Chars=new Array( -'A','B','C','D','E','F','G','H', -'I','J','K','L','M','N','O','P', -'Q','R','S','T','U','V','W','X', -'Y','Z','a','b','c','d','e','f', -'g','h','i','j','k','l','m','n', -'o','p','q','r','s','t','u','v', -'w','x','y','z','0','1','2','3', -'4','5','6','7','8','9','+','/' -); -Encoding.encodeBase64=function(str){ -if(str==null||str.length==0)return str; -var b64=Encoding.base64Chars; -var length=str.length; -var index=0; -var buf=[]; -var c0,c1,c2; -while(index>2]; -if(index>4)]; -if(index>6)]; -buf[buf.length]=b64[c2&0x3F]; -}else{ -buf[buf.length]=b64[((c1<<2)&0x3c)]; -buf[buf.length]='='; -} -}else{ -buf[buf.length]=b64[(c0<<4)&0x30]; -buf[buf.length]='='; -buf[buf.length]='='; -} -} -return buf.join(''); -}; -Encoding.decodeBase64=function(str){ -if(str==null||str.length==0)return str; -var b64=Encoding.base64Chars; -var xb64=Encoding.xBase64Chars; -if(Encoding.xBase64Chars==null){ -xb64=new Object(); -for(var i=0;i>4); -if(c2!=null){ -buf[buf.length]=String.fromCharCode(((c1<<4)&0xff)|c2>>2); -if(c3!=null){ -buf[buf.length]=String.fromCharCode(((c2<<6)&0xff)|c3); -} -} -} -return buf.join(''); -}; - -if(String.prototype.$replace==null){ -java.lang.String=String; -Clazz._setDeclared("String", String); - -if(Clazz._supportsNativeObject){ -for(var i=0;i= 0) c1 = "\\" + c1; - } else { - c1=c1.replace(/([\\\$\.\*\+\|\?\^\{\}\(\)\[\]])/g,function($0,$1){return"\\"+$1;}); - } - return this.replace(new RegExp(c1,"gm"),c2); -}; -sp.$generateExpFunction=function(str){ -var arr=[]; -var orders=[]; -var idx=0; -arr[0]=""; -var i=0; -for(;ithis.length-len)|| -(ooffset>other.length-len)){ -return false; -} -var s1=this.substring(toffset,toffset+len); -var s2=other.substring(ooffset,ooffset+len); -if(ignoreCase){ -s1=s1.toLowerCase(); -s2=s2.toLowerCase(); -} -return s1==s2; -}; - - - -sp.$plit=function(regex,limit){ -if (!limit && regex == " ") - return this.split(regex); - -if(limit!=null&&limit>0){ -if(limit==1){ -return this; -} -var regExp=new RegExp("("+regex+")","gm"); -var count=1; -var s=this.replace(regExp,function($0,$1){ -count++; -if(count==limit){ -return"@@_@@"; -}else if(count>limit){ -return $0; -}else{ -return $0; -} -}); -regExp=new RegExp(regex,"gm"); -var arr=this.split(regExp); -if(arr.length>limit){ -arr[limit-1]=s.substring(s.indexOf("@@_@@")+5); -arr.length=limit; -} -return arr; -}else{ -var regExp=new RegExp(regex,"gm"); -return this.split(regExp); -} -}; -/* -sp.trim=function(){ -var len=this.length; -var st=0; - -while((st0)||(lens.length-pc)){ -return false; -} -while(--pc>=0){ -if(s.charAt(to++)!=prefix.charAt(po++)){ -return false; -} -} -return true; -}; - -sp.startsWith=function(prefix){ -if(arguments.length==1){ -return sn(this,arguments[0],0); -}else if(arguments.length==2){ -return sn(this,arguments[0],arguments[1]); -}else{ -return false; -} -}; - -sp.endsWith=function(suffix){ -return sn(this, suffix,this.length-suffix.length); -}; - -} - -sp.equals=function(anObject){ -return this.valueOf()==anObject; -}; - -sp.equalsIgnoreCase=function(anotherString){ -return(anotherString==null)?false:(this==anotherString -||this.toLowerCase()==anotherString.toLowerCase()); -}; - - -sp.hash=0; - -sp.hashCode=function(){ -var h=this.hash; -if(h==0){ -var off=0; -var len=this.length; -for(var i=0;i255){ -arrs[ii]=0x1a; -arrs[ii+1]=c&0xff; -arrs[ii+2]=(c&0xff00)>>8; -ii+=2; -}else{ -arrs[ii]=c; -} -ii++; -} -return Clazz.newByteArray(arrs); -}; - -/* -sp.compareTo=function(anotherString){ -if(anotherString==null){ -throw new java.lang.NullPointerException(); -} -var len1=this.length; -var len2=anotherString.length; -var n=Math.min(len1,len2); -var k=0; -while(k= 0} // bh added -sp.compareTo = function(a){return this > a ? 1 : this < a ? -1 : 0} // bh added - - - -sp.toCharArray=function(){ -var result=new Array(this.length); -for(var i=0;is2){ -return 1; -}else{ -return-1; -} -} -}; - -sp.contentEquals=function(sb){ -if(this.length!=sb.length()){ -return false; -} -var v=sb.getValue(); -var i=0; -var j=0; -var n=this.length; -while(n--!=0){ -if(this.charCodeAt(i++)!=v[j++]){ -return false; -} -} -return true; -}; - -sp.getChars=function(srcBegin,srcEnd,dst,dstBegin){ -if(srcBegin<0){ -throw new StringIndexOutOfBoundsException(srcBegin); -} -if(srcEnd>this.length){ -throw new StringIndexOutOfBoundsException(srcEnd); -} -if(srcBegin>srcEnd){ -throw new StringIndexOutOfBoundsException(srcEnd-srcBegin); -} -if(dst==null){ -throw new NullPointerException(); -} -for(var i=0;ibytes.length){ - throw new IndexOutOfBoundsException(); - } - if(length>0){ - var isChar=(bytes[offset].length!=null); - if(isChar){ - for(var i=0;i0;){ - value[i]=String.fromCharCode(bytes[i+offset]&0xff); - } - }else{ - hibyte<<=8; - for(var i=count;i-->0;){ - value[i]=String.fromCharCode(hibyte|(bytes[i+offset]&0xff)); - } - } - return value.join(''); -default: - var s=""; - for(var i=0;i= 0x1c && c <= 0x20 || c >= 0x9 && c <= 0xd || c == 0x1680 - || c >= 0x2000 && c != 0x2007 && (c <= 0x200b || c == 0x2028 || c == 0x2029 || c == 0x3000)); -},"~N"); -c$.isLetter=Clazz.defineMethod(c$,"isLetter", -function(c){ -c = c.charCodeAt(0); -return (65 <= c && c <= 90 || 97 <= c && c <= 122); -},"~N"); -c$.isLetterOrDigit=Clazz.defineMethod(c$,"isLetterOrDigit", -function(c){ -c = c.charCodeAt(0); -return (65 <= c && c <= 90 || 97 <= c && c <= 122 || 48 <= c && c <= 57); -},"~N"); -c$.isSpaceChar=Clazz.defineMethod(c$,"isSpaceChar", -function(c){ - var i = c.charCodeAt(0); -if(i==0x20||i==0xa0||i==0x1680)return true; -if(i<0x2000)return false; -return i<=0x200b||i==0x2028||i==0x2029||i==0x202f||i==0x3000; -},"~N"); -c$.digit=Clazz.defineMethod(c$,"digit", -function(c,radix){ -var i = c.charCodeAt(0); -if(radix >= 2 && radix <= 36){ - if(i < 128){ - var result = -1; - if(48 <= i && i <= 57){ - result = i - 48; - }else if(97 <= i && i <= 122){ - result = i - 87; - }else if(65 <= i && i <= 90){ - result=i-(55); - } - return (result < radix ? result : -1); - } -} -return -1; -},"~N,~N"); -Clazz.overrideMethod(c$,"toString", -function(){ -var buf=[this.value]; -return String.valueOf(buf); -}); -c$.toString=Clazz.overrideMethod(c$,"toString", -function(c){ -{ -if(this===Character){ -return"class java.lang.Character"; -} -}return String.valueOf(c); -},"~N"); -c$.TYPE=c$; - - - -Clazz._ArrayWrapper = function(a, type) { - return { - a: a, - __CLASS_NAME__:"Array", - superClazz: Array, - getComponentType: function() {return type}, - instanceOf: function(o) { return Clazz.instanceOf(type, o) }, - getName: function() { return this.__CLASS_NAME__ } - }; -} -c$=Clazz.declareType(java.lang.reflect,"Array"); -c$.newInstance=Clazz.defineMethod(c$,"newInstance", -function(componentType,size){ -var a = Clazz.newArray(size); - a.getClass = function() { return new Clazz._ArrayWrapper(this, componentType);}; -return a; -},"Class,~N"); - -c$.getLength = function(o){return o.length}; -c$.get = function(o, i){return o[i]}; - -javautil.Date=Date; -Date.TYPE="javautil.Date"; -Date.__CLASS_NAME__="Date"; -Clazz._setDeclared("java.util.Date", Date); -Clazz._setDeclared("Date", Date); -Clazz.implementOf(Date,[java.io.Serializable,java.lang.Comparable]); -Clazz.defineMethod(javautil.Date,"clone", -function(){ -return new Date(this.getTime()); -}); - -Clazz.defineMethod(javautil.Date,"before", -function(when){ -return this.getTime()when.getTime(); -},"javautil.Date"); -Clazz.defineMethod(javautil.Date,"equals", -function(obj){ -return Clazz.instanceOf(obj,javautil.Date)&&this.getTime()==(obj).getTime(); -},"Object"); -Clazz.defineMethod(javautil.Date,"compareTo", -function(anotherDate){ -if (anotherDate == null)return 1; -var thisTime=this.getTime(); -var anotherTime=anotherDate.getTime(); -return(thisTime>32)); -}); - -c$=Clazz.decorateAsClass(function(){ -this.source=null; -Clazz.instantialize(this,arguments); -},javautil,"EventObject",null,java.io.Serializable); -Clazz.makeConstructor(c$, -function(source){ -if(source!=null)this.source=source; -else throw new IllegalArgumentException(); -},"~O"); -Clazz.defineMethod(c$,"getSource", -function(){ -return this.source; -}); -Clazz.overrideMethod(c$,"toString", -function(){ -return this.getClass().getName()+"[source="+String.valueOf(this.source)+']'; -}); -Clazz.declareInterface(javautil,"EventListener"); - -c$=Clazz.decorateAsClass(function(){ -this.listener=null; -Clazz.instantialize(this,arguments); -},javautil,"EventListenerProxy",null,javautil.EventListener); -Clazz.makeConstructor(c$, -function(listener){ -this.listener=listener; -},"javautil.EventListener"); -Clazz.defineMethod(c$,"getListener", -function(){ -return this.listener; -}); -Clazz.declareInterface(javautil,"Iterator"); - -Clazz.declareInterface(javautil,"ListIterator",javautil.Iterator); -Clazz.declareInterface(javautil,"Enumeration"); -Clazz.declareInterface(javautil,"Collection",Iterable); - -Clazz.declareInterface(javautil,"Set",javautil.Collection); -Clazz.declareInterface(javautil,"Map"); -Clazz.declareInterface(javautil.Map,"Entry"); - -Clazz.declareInterface(javautil,"List",javautil.Collection); - -Clazz.declareInterface(javautil,"Queue",javautil.Collection); -Clazz.declareInterface(javautil,"RandomAccess"); -c$=Clazz.decorateAsClass(function(){ -this.detailMessage=null; -this.cause=null; -this.stackTrace=null; -Clazz.instantialize(this,arguments); -},java.lang,"Throwable",null,java.io.Serializable); -Clazz.prepareFields(c$,function(){ -this.cause=this; -//alert("e0 "+ arguments.callee.caller.caller.caller.caller.caller) -}); -Clazz.makeConstructor(c$, -function(){ -this.fillInStackTrace(); -}); -Clazz.makeConstructor(c$, -function(message,cause){ -this.fillInStackTrace(); -if (!cause && typeof message == "object") { - cause = message; - message = cause.toString(); -} -cause && (this.cause=cause); -this.detailMessage=message; -},"~S,Throwable"); - - - - -Clazz.defineMethod(c$,"getMessage", -function(){ -return (this.message || this.detailMessage || this.toString()); -}); -Clazz.defineMethod(c$,"getLocalizedMessage", -function(){ -return this.getMessage(); -}); -Clazz.defineMethod(c$,"getCause", -function(){ -return(this.cause===this?null:this.cause); -}); -Clazz.defineMethod(c$,"initCause", -function(cause){ -if(this.cause!==this)throw new IllegalStateException("Can't overwrite cause"); -if(cause===this)throw new IllegalArgumentException("Self-causation not permitted"); -this.cause=cause; -return this; -},"Throwable"); -Clazz.overrideMethod(c$,"toString", -function(){ -var s=this.getClass().getName(); -var message=this.message || this.detailMessage; -return(message ? s+": "+message : s); -}); -Clazz.defineMethod(c$,"printStackTrace", -function(){ -System.err.println(this.getStackTrace ? this.getStackTrace() : this.message + " " + Clazz.getStackTrace()); -}); - -Clazz.defineMethod(c$,"getStackTrace", -function(){ -var s = "" + this + "\n"; -for(var i=0;i-1||caller!=null){ -var clazzName=null; -var nativeClass=null; -if(!noLooping||caller==Clazz.tryToSearchAndExecute||caller==Clazz.superCall||caller==null){ -if(index<0){ -break; -} -noLooping=true; -superCaller=Clazz._callingStackTraces[index].caller; -nativeClass=Clazz._callingStackTraces[index].owner; -index--; -}else{ -superCaller=caller; -if(superCaller.claxxOwner!=null){ -nativeClass=superCaller.claxxOwner; -}else if(superCaller.exClazz!=null){ -nativeClass=superCaller.exClazz; -} -} -var st=new StackTraceElement( -((nativeClass!=null&&nativeClass.__CLASS_NAME__.length!=0)? -nativeClass.__CLASS_NAME__:"anonymous"), -((superCaller.exName==null)?"anonymous":superCaller.exName) -+" ("+Clazz.getParamsType(superCaller.arguments)+")", -null,-1); -st.nativeClazz=nativeClass; -this.stackTrace[this.stackTrace.length]=st; -for(var i=0;i":this.declaringClass; -}); -Clazz.defineMethod(c$,"getFileName", -function(){ -return this.fileName; -}); -Clazz.defineMethod(c$,"getLineNumber", -function(){ -return this.lineNumber; -}); -Clazz.defineMethod(c$,"getMethodName", -function(){ -return(this.methodName==null)?"":this.methodName; -}); -Clazz.overrideMethod(c$,"hashCode", -function(){ -if(this.methodName==null){ -return 0; -}return this.methodName.hashCode()^this.declaringClass.hashCode(); -}); -Clazz.defineMethod(c$,"isNativeMethod", -function(){ -return this.lineNumber==-2; -}); -Clazz.overrideMethod(c$,"toString", -function(){ -var buf = this.getClassName() + "." + this.getMethodName(); -if(this.isNativeMethod()){ -buf += ("(Native Method)"); -}else{ -var fName=this.getFileName(); -if(fName==null){ -buf += ("(Unknown Source)"); -}else{ -var lineNum=this.getLineNumber(); -buf += ('('); -buf += (fName); -if(lineNum>=0){ -buf += (':'); -buf = buf + lineNum; -}buf += (')'); -}}return buf; -}); -TypeError.prototype.getMessage || (TypeError.prototype.getMessage = function(){ return (this.message || this.toString()) + (this.getStackTrace ? this.getStackTrace() : Clazz.getStackTrace())}); - - -Clazz.Error = Error; - -Clazz.declareTypeError = function (prefix, name, clazzParent, interfacez, - parentClazzInstance, _declareType) { - var f = function () { - Clazz.instantialize (this, arguments); - return Clazz.Error(); - }; - return Clazz.decorateAsClass (f, prefix, name, clazzParent, interfacez, - parentClazzInstance); -}; - -// at least allow Error() by itself to work as before -Clazz._Error || (Clazz._Error = Error); -Clazz.decorateAsClass (function (){Clazz.instantialize(this, arguments);return Clazz._Error();}, java.lang, "Error", Throwable); - -//c$=Clazz.declareTypeError(java.lang,"Error",Throwable); - - -c$=Clazz.declareType(java.lang,"LinkageError",Error); - -c$=Clazz.declareType(java.lang,"IncompatibleClassChangeError",LinkageError); - -c$=Clazz.declareType(java.lang,"AbstractMethodError",IncompatibleClassChangeError); - -c$=Clazz.declareType(java.lang,"AssertionError",Error); -Clazz.makeConstructor(c$, -function(detailMessage){ -Clazz.superConstructor(this,AssertionError,["" + detailMessage,(Clazz.instanceOf(detailMessage,Throwable)?detailMessage:null)]); -},"~O"); - -c$=Clazz.declareType(java.lang,"ClassCircularityError",LinkageError); - -c$=Clazz.declareType(java.lang,"ClassFormatError",LinkageError); - -c$=Clazz.decorateAsClass(function(){ -this.exception=null; -Clazz.instantialize(this,arguments); -},java.lang,"ExceptionInInitializerError",LinkageError); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,ExceptionInInitializerError); -this.initCause(null); -}); -Clazz.makeConstructor(c$, -function(detailMessage){ -Clazz.superConstructor(this,ExceptionInInitializerError,[detailMessage]); -this.initCause(null); -},"~S"); -Clazz.makeConstructor(c$, -function(exception){ -Clazz.superConstructor(this,ExceptionInInitializerError); -this.exception=exception; -this.initCause(exception); -},"Throwable"); -Clazz.defineMethod(c$,"getException", -function(){ -return this.exception; -}); -Clazz.overrideMethod(c$,"getCause", -function(){ -return this.exception; -}); - -c$=Clazz.declareType(java.lang,"IllegalAccessError",IncompatibleClassChangeError); - -c$=Clazz.declareType(java.lang,"InstantiationError",IncompatibleClassChangeError); - -c$=Clazz.declareType(java.lang,"VirtualMachineError",Error); - -c$=Clazz.declareType(java.lang,"InternalError",VirtualMachineError); - -c$=Clazz.declareType(java.lang,"NoClassDefFoundError",LinkageError); - -c$=Clazz.declareType(java.lang,"NoSuchFieldError",IncompatibleClassChangeError); - -c$=Clazz.declareType(java.lang,"NoSuchMethodError",IncompatibleClassChangeError); - -c$=Clazz.declareType(java.lang,"OutOfMemoryError",VirtualMachineError); - -c$=Clazz.declareType(java.lang,"StackOverflowError",VirtualMachineError); - -c$=Clazz.declareType(java.lang,"UnknownError",VirtualMachineError); - -c$=Clazz.declareType(java.lang,"UnsatisfiedLinkError",LinkageError); - -c$=Clazz.declareType(java.lang,"UnsupportedClassVersionError",ClassFormatError); - -c$=Clazz.declareType(java.lang,"VerifyError",LinkageError); - -c$=Clazz.declareType(java.lang,"ThreadDeath",Error); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,ThreadDeath,[]); -}); - -c$=Clazz.declareType(java.lang,"Exception",Throwable); - -c$=Clazz.declareType(java.lang,"RuntimeException",Exception); - -c$=Clazz.declareType(java.lang,"ArithmeticException",RuntimeException); - -c$=Clazz.declareType(java.lang,"IndexOutOfBoundsException",RuntimeException); - -c$=Clazz.declareType(java.lang,"ArrayIndexOutOfBoundsException",IndexOutOfBoundsException); -Clazz.makeConstructor(c$, -function(index){ -Clazz.superConstructor(this,ArrayIndexOutOfBoundsException,["Array index out of range: "+index]); -},"~N"); - -c$=Clazz.declareType(java.lang,"ArrayStoreException",RuntimeException); - -c$=Clazz.declareType(java.lang,"ClassCastException",RuntimeException); - -c$=Clazz.decorateAsClass(function(){ -this.ex=null; -Clazz.instantialize(this,arguments); -},java.lang,"ClassNotFoundException",Exception); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,ClassNotFoundException,[Clazz.castNullAs("Throwable")]); -}); -Clazz.makeConstructor(c$, -function(detailMessage){ -Clazz.superConstructor(this,ClassNotFoundException,[detailMessage,null]); -},"~S"); -Clazz.makeConstructor(c$, -function(detailMessage,exception){ -Clazz.superConstructor(this,ClassNotFoundException,[detailMessage]); -this.ex=exception; -},"~S,Throwable"); -Clazz.defineMethod(c$,"getException", -function(){ -return this.ex; -}); -Clazz.overrideMethod(c$,"getCause", -function(){ -return this.ex; -}); - -c$=Clazz.declareType(java.lang,"CloneNotSupportedException",Exception); - -c$=Clazz.declareType(java.lang,"IllegalAccessException",Exception); - -c$=Clazz.declareType(java.lang,"IllegalArgumentException",RuntimeException); -Clazz.makeConstructor(c$, -function(cause){ -Clazz.superConstructor(this,IllegalArgumentException,[(cause==null?null:cause.toString()),cause]); -},"Throwable"); - -c$=Clazz.declareType(java.lang,"IllegalMonitorStateException",RuntimeException); - -c$=Clazz.declareType(java.lang,"IllegalStateException",RuntimeException); -Clazz.makeConstructor(c$, -function(cause){ -Clazz.superConstructor(this,IllegalStateException,[(cause==null?null:cause.toString()),cause]); -},"Throwable"); - -c$=Clazz.declareType(java.lang,"IllegalThreadStateException",IllegalArgumentException); - -c$=Clazz.declareType(java.lang,"InstantiationException",Exception); - -c$=Clazz.declareType(java.lang,"InterruptedException",Exception); - -c$=Clazz.declareType(java.lang,"NegativeArraySizeException",RuntimeException); - -c$=Clazz.declareType(java.lang,"NoSuchFieldException",Exception); - -c$=Clazz.declareType(java.lang,"NoSuchMethodException",Exception); - -c$=Clazz.declareType(java.lang,"NullPointerException",RuntimeException); - -c$=Clazz.declareType(java.lang,"NumberFormatException",IllegalArgumentException); - -c$=Clazz.declareType(java.lang,"SecurityException",RuntimeException); -Clazz.makeConstructor(c$, -function(cause){ -Clazz.superConstructor(this,SecurityException,[(cause==null?null:cause.toString()),cause]); -},"Throwable"); - -c$=Clazz.declareType(java.lang,"StringIndexOutOfBoundsException",IndexOutOfBoundsException); -Clazz.makeConstructor(c$, -function(index){ -Clazz.superConstructor(this,StringIndexOutOfBoundsException,["String index out of range: "+index]); -},"~N"); - -c$=Clazz.declareType(java.lang,"UnsupportedOperationException",RuntimeException); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,UnsupportedOperationException,[]); -}); -Clazz.makeConstructor(c$, -function(cause){ -Clazz.superConstructor(this,UnsupportedOperationException,[(cause==null?null:cause.toString()),cause]); -},"Throwable"); - -c$=Clazz.decorateAsClass(function(){ -this.target=null; -Clazz.instantialize(this,arguments); -},java.lang.reflect,"InvocationTargetException",Exception); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,java.lang.reflect.InvocationTargetException,[Clazz.castNullAs("Throwable")]); -}); -Clazz.makeConstructor(c$, -function(exception){ -Clazz.superConstructor(this,java.lang.reflect.InvocationTargetException,[null,exception]); -this.target=exception; -},"Throwable"); -Clazz.makeConstructor(c$, -function(exception,detailMessage){ -Clazz.superConstructor(this,java.lang.reflect.InvocationTargetException,[detailMessage,exception]); -this.target=exception; -},"Throwable,~S"); -Clazz.defineMethod(c$,"getTargetException", -function(){ -return this.target; -}); -Clazz.overrideMethod(c$,"getCause", -function(){ -return this.target; -}); - -c$=Clazz.decorateAsClass(function(){ -this.undeclaredThrowable=null; -Clazz.instantialize(this,arguments); -},java.lang.reflect,"UndeclaredThrowableException",RuntimeException); -Clazz.makeConstructor(c$, -function(exception){ -Clazz.superConstructor(this,java.lang.reflect.UndeclaredThrowableException); -this.undeclaredThrowable=exception; -this.initCause(exception); -},"Throwable"); -Clazz.makeConstructor(c$, -function(exception,detailMessage){ -Clazz.superConstructor(this,java.lang.reflect.UndeclaredThrowableException,[detailMessage]); -this.undeclaredThrowable=exception; -this.initCause(exception); -},"Throwable,~S"); -Clazz.defineMethod(c$,"getUndeclaredThrowable", -function(){ -return this.undeclaredThrowable; -}); -Clazz.overrideMethod(c$,"getCause", -function(){ -return this.undeclaredThrowable; -}); - -c$=Clazz.declareType(java.io,"IOException",Exception); - - -c$=Clazz.declareType(java.io,"CharConversionException",java.io.IOException); - -c$=Clazz.declareType(java.io,"EOFException",java.io.IOException); - -c$=Clazz.declareType(java.io,"FileNotFoundException",java.io.IOException); - -c$=Clazz.decorateAsClass(function(){ -this.bytesTransferred=0; -Clazz.instantialize(this,arguments); -},java.io,"InterruptedIOException",java.io.IOException); - -c$=Clazz.declareType(java.io,"SyncFailedException",java.io.IOException); - -c$=Clazz.declareType(java.io,"UnsupportedEncodingException",java.io.IOException); - -c$=Clazz.declareType(java.io,"UTFDataFormatException",java.io.IOException); - -// ignore ObjectStream exceptions - -Clazz.defineMethod(c$,"getMessage", -function(){ -var msg=Clazz.superCall(this,java.io.WriteAbortedException,"getMessage",[]); -return (this.detail ? msg + "; "+this.detail.toString() : msg); -}); -Clazz.overrideMethod(c$,"getCause", -function(){ -return this.detail; -}); - -c$=Clazz.declareType(javautil,"ConcurrentModificationException",RuntimeException); -Clazz.makeConstructor(c$, -function(){ -Clazz.superConstructor(this,javautil.ConcurrentModificationException,[]); -}); - -c$=Clazz.declareType(javautil,"EmptyStackException",RuntimeException); - -c$=Clazz.decorateAsClass(function(){ -this.className=null; -this.key=null; -Clazz.instantialize(this,arguments); -},javautil,"MissingResourceException",RuntimeException); -Clazz.makeConstructor(c$, -function(detailMessage,className,resourceName){ -Clazz.superConstructor(this,javautil.MissingResourceException,[detailMessage]); -this.className=className; -this.key=resourceName; -},"~S,~S,~S"); -Clazz.defineMethod(c$,"getClassName", -function(){ -return this.className; -}); -Clazz.defineMethod(c$,"getKey", -function(){ -return this.key; -}); - -c$=Clazz.declareType(javautil,"NoSuchElementException",RuntimeException); - -c$=Clazz.declareType(javautil,"TooManyListenersException",Exception); - -c$=Clazz.declareType(java.lang,"Void"); -c$.TYPE = c$; - -Clazz.declareInterface(java.lang.reflect,"GenericDeclaration"); -Clazz.declareInterface(java.lang.reflect,"AnnotatedElement"); - -c$=Clazz.declareType(java.lang.reflect,"AccessibleObject",null,java.lang.reflect.AnnotatedElement); -Clazz.makeConstructor(c$, -function(){ -}); -Clazz.defineMethod(c$,"isAccessible", -function(){ -return false; -}); -c$.setAccessible=Clazz.defineMethod(c$,"setAccessible", -function(objects,flag){ -return; -},"~A,~B"); -Clazz.defineMethod(c$,"setAccessible", -function(flag){ -return; -},"~B"); -Clazz.overrideMethod(c$,"isAnnotationPresent", -function(annotationType){ -return false; -},"Class"); -Clazz.overrideMethod(c$,"getDeclaredAnnotations", -function(){ -return new Array(0); -}); -Clazz.overrideMethod(c$,"getAnnotations", -function(){ -return new Array(0); -}); -Clazz.overrideMethod(c$,"getAnnotation", -function(annotationType){ -return null; -},"Class"); -c$.marshallArguments=Clazz.defineMethod(c$,"marshallArguments", -function(parameterTypes,args){ -return null; -},"~A,~A"); -Clazz.defineMethod(c$,"invokeV", -function(receiver,args){ -return; -},"~O,~A"); -Clazz.defineMethod(c$,"invokeL", -function(receiver,args){ -return null; -},"~O,~A"); -Clazz.defineMethod(c$,"invokeI", -function(receiver,args){ -return 0; -},"~O,~A"); -Clazz.defineMethod(c$,"invokeJ", -function(receiver,args){ -return 0; -},"~O,~A"); -Clazz.defineMethod(c$,"invokeF", -function(receiver,args){ -return 0.0; -},"~O,~A"); -Clazz.defineMethod(c$,"invokeD", -function(receiver,args){ -return 0.0; -},"~O,~A"); -c$.emptyArgs=c$.prototype.emptyArgs=new Array(0); -Clazz.declareInterface(java.lang.reflect,"InvocationHandler"); -c$=Clazz.declareInterface(java.lang.reflect,"Member"); -c$=Clazz.declareType(java.lang.reflect,"Modifier"); - -Clazz.makeConstructor(c$, -function(){ -}); -c$.isAbstract=Clazz.defineMethod(c$,"isAbstract", -function(modifiers){ -return((modifiers&1024)!=0); -},"~N"); -c$.isFinal=Clazz.defineMethod(c$,"isFinal", -function(modifiers){ -return((modifiers&16)!=0); -},"~N"); -c$.isInterface=Clazz.defineMethod(c$,"isInterface", -function(modifiers){ -return((modifiers&512)!=0); -},"~N"); -c$.isNative=Clazz.defineMethod(c$,"isNative", -function(modifiers){ -return((modifiers&256)!=0); -},"~N"); -c$.isPrivate=Clazz.defineMethod(c$,"isPrivate", -function(modifiers){ -return((modifiers&2)!=0); -},"~N"); -c$.isProtected=Clazz.defineMethod(c$,"isProtected", -function(modifiers){ -return((modifiers&4)!=0); -},"~N"); -c$.isPublic=Clazz.defineMethod(c$,"isPublic", -function(modifiers){ -return((modifiers&1)!=0); -},"~N"); -c$.isStatic=Clazz.defineMethod(c$,"isStatic", -function(modifiers){ -return((modifiers&8)!=0); -},"~N"); -c$.isStrict=Clazz.defineMethod(c$,"isStrict", -function(modifiers){ -return((modifiers&2048)!=0); -},"~N"); -c$.isSynchronized=Clazz.defineMethod(c$,"isSynchronized", -function(modifiers){ -return((modifiers&32)!=0); -},"~N"); -c$.isTransient=Clazz.defineMethod(c$,"isTransient", -function(modifiers){ -return((modifiers&128)!=0); -},"~N"); -c$.isVolatile=Clazz.defineMethod(c$,"isVolatile", -function(modifiers){ -return((modifiers&64)!=0); -},"~N"); -c$.toString=Clazz.defineMethod(c$,"toString", -function(modifiers){ -var sb=new Array(0); -if(java.lang.reflect.Modifier.isPublic(modifiers))sb[sb.length]="public"; -if(java.lang.reflect.Modifier.isProtected(modifiers))sb[sb.length]="protected"; -if(java.lang.reflect.Modifier.isPrivate(modifiers))sb[sb.length]="private"; -if(java.lang.reflect.Modifier.isAbstract(modifiers))sb[sb.length]="abstract"; -if(java.lang.reflect.Modifier.isStatic(modifiers))sb[sb.length]="static"; -if(java.lang.reflect.Modifier.isFinal(modifiers))sb[sb.length]="final"; -if(java.lang.reflect.Modifier.isTransient(modifiers))sb[sb.length]="transient"; -if(java.lang.reflect.Modifier.isVolatile(modifiers))sb[sb.length]="volatile"; -if(java.lang.reflect.Modifier.isSynchronized(modifiers))sb[sb.length]="synchronized"; -if(java.lang.reflect.Modifier.isNative(modifiers))sb[sb.length]="native"; -if(java.lang.reflect.Modifier.isStrict(modifiers))sb[sb.length]="strictfp"; -if(java.lang.reflect.Modifier.isInterface(modifiers))sb[sb.length]="interface"; -if(sb.length>0){ -return sb.join(" "); -}return""; -},"~N"); - -c$=Clazz.decorateAsClass(function(){ -this.clazz=null; -this.parameterTypes=null; -this.exceptionTypes=null; -this.modifiers=0; -Clazz.instantialize(this,arguments); -},java.lang.reflect,"Constructor",java.lang.reflect.AccessibleObject,[java.lang.reflect.GenericDeclaration,java.lang.reflect.Member]); -Clazz.makeConstructor(c$, -function(declaringClass,parameterTypes,checkedExceptions,modifiers){ -Clazz.superConstructor(this,java.lang.reflect.Constructor,[]); -this.clazz=declaringClass; -this.parameterTypes=parameterTypes; -this.exceptionTypes=checkedExceptions; -this.modifiers=modifiers; -},"Class,~A,~A,~N"); -Clazz.overrideMethod(c$,"getTypeParameters", -function(){ -return null; -}); -Clazz.defineMethod(c$,"toGenericString", -function(){ -return null; -}); -Clazz.defineMethod(c$,"getGenericParameterTypes", -function(){ -return null; -}); -Clazz.defineMethod(c$,"getGenericExceptionTypes", -function(){ -return null; -}); -Clazz.defineMethod(c$,"getParameterAnnotations", -function(){ -return null; -}); -Clazz.defineMethod(c$,"isVarArgs", -function(){ -return false; -}); -Clazz.overrideMethod(c$,"isSynthetic", -function(){ -return false; -}); -Clazz.overrideMethod(c$,"equals", -function(object){ -if(object!=null&&Clazz.instanceOf(object,java.lang.reflect.Constructor)){ -var other=object; -if(this.getDeclaringClass()===other.getDeclaringClass()){ -var params1=this.parameterTypes; -var params2=other.parameterTypes; -if(params1.length==params2.length){ -for(var i=0;i=0)&&i(t,!r)}}),e(function(){var t=document.body,n=t.appendChild(n=document.createElement("div"));n.offsetHeight,e.extend(n.style,{minHeight:"100px",height:"auto",padding:0,borderWidth:0}),e.support.minHeight=n.offsetHeight===100,e.support.selectstart="onselectstart"in n,t.removeChild(n).style.display="none"}),e("").outerWidth(1).jquery||e.each(["Width","Height"],function(n,r){function u(t,n,r,s){return e.each(i,function(){n-=parseFloat(e.css(t,"padding"+this))||0,r&&(n-=parseFloat(e.css(t,"border"+this+"Width"))||0),s&&(n-=parseFloat(e.css(t,"margin"+this))||0)}),n}var i=r==="Width"?["Left","Right"]:["Top","Bottom"],s=r.toLowerCase(),o={innerWidth:e.fn.innerWidth,innerHeight:e.fn.innerHeight,outerWidth:e.fn.outerWidth,outerHeight:e.fn.outerHeight};e.fn["inner"+r]=function(n){return n===t?o["inner"+r].call(this):this.each(function(){e(this).css(s,u(this,n)+"px")})},e.fn["outer"+r]=function(t,n){return typeof t!="number"?o["outer"+r].call(this,t):this.each(function(){e(this).css(s,u(this,t,!0,n)+"px")})}}),e("").data("a-b","a").removeData("a-b").data("a-b")&&(e.fn.removeData=function(t){return function(n){return arguments.length?t.call(this,e.camelCase(n)):t.call(this)}}(e.fn.removeData)),function(){var t=/msie ([\w.]+)/.exec(navigator.userAgent.toLowerCase())||[];e.ui.ie=t.length?!0:!1,e.ui.ie6=parseFloat(t[1],10)===6}(),e.fn.extend({disableSelection:function(){return this.bind((e.support.selectstart?"selectstart":"mousedown")+".ui-disableSelection",function(e){e.preventDefault()})},enableSelection:function(){return this.unbind(".ui-disableSelection")}}),e.extend(e.ui,{plugin:{add:function(t,n,r){var i,s=e.ui[t].prototype;for(i in r)s.plugins[i]=s.plugins[i]||[],s.plugins[i].push([n,r[i]])},call:function(e,t,n){var r,i=e.plugins[t];if(!i||!e.element[0].parentNode||e.element[0].parentNode.nodeType===11)return;for(r=0;r0?!0:(t[r]=1,i=t[r]>0,t[r]=0,i)},isOverAxis:function(e,t,n){return e>t&&e",options:{disabled:!1,create:null},_createWidget:function(t,r){r=e(r||this.defaultElement||this)[0],this.element=e(r),this.uuid=n++,this.eventNamespace="."+this.widgetName+this.uuid,this.options=e.widget.extend({},this.options,this._getCreateOptions(),t),this.bindings=e(),this.hoverable=e(),this.focusable=e(),r!==this&&(e.data(r,this.widgetName,this),e.data(r,this.widgetFullName,this),this._on(!0,this.element,{remove:function(e){e.target===r&&this.destroy()}}),this.document=e(r.style?r.ownerDocument:r.document||r),this.window=e(this.document[0].defaultView||this.document[0].parentWindow)),this._create(),this._trigger("create",null,this._getCreateEventData()),this._init()},_getCreateOptions:e.noop,_getCreateEventData:e.noop,_create:e.noop,_init:e.noop,destroy:function(){this._destroy(),this.element.unbind(this.eventNamespace).removeData(this.widgetName).removeData(this.widgetFullName).removeData(e.camelCase(this.widgetFullName)),this.widget().unbind(this.eventNamespace).removeAttr("aria-disabled").removeClass(this.widgetFullName+"-disabled "+"ui-state-disabled"),this.bindings.unbind(this.eventNamespace),this.hoverable.removeClass("ui-state-hover"),this.focusable.removeClass("ui-state-focus")},_destroy:e.noop,widget:function(){return this.element},option:function(n,r){var i=n,s,o,u;if(arguments.length===0)return e.widget.extend({},this.options);if(typeof n=="string"){i={},s=n.split("."),n=s.shift();if(s.length){o=i[n]=e.widget.extend({},this.options[n]);for(u=0;u=9||!!t.button?this._mouseStarted?(this._mouseDrag(t),t.preventDefault()):(this._mouseDistanceMet(t)&&this._mouseDelayMet(t)&&(this._mouseStarted=this._mouseStart(this._mouseDownEvent,t)!==!1,this._mouseStarted?this._mouseDrag(t):this._mouseUp(t)),!this._mouseStarted):this._mouseUp(t)},_mouseUp:function(t){return e(document).unbind("mousemove."+this.widgetName,this._mouseMoveDelegate).unbind("mouseup."+this.widgetName,this._mouseUpDelegate),this._mouseStarted&&(this._mouseStarted=!1,t.target===this._mouseDownEvent.target&&e.data(t.target,this.widgetName+".preventClickEvent",!0),this._mouseStop(t)),!1},_mouseDistanceMet:function(e){return Math.max(Math.abs(this._mouseDownEvent.pageX-e.pageX),Math.abs(this._mouseDownEvent.pageY-e.pageY))>=this.options.distance},_mouseDelayMet:function(e){return this.mouseDelayMet},_mouseStart:function(e){},_mouseDrag:function(e){},_mouseStop:function(e){},_mouseCapture:function(e){return!0}}) - })(jQuery); -}catch (e) { - System.out.println("coremenu failed to load jQuery.ui.mouse -- jQuery version conflict?"); -} -if (!jQuery.ui.position) -try{ - (function(e,t){function h(e,t,n){return[parseInt(e[0],10)*(l.test(e[0])?t/100:1),parseInt(e[1],10)*(l.test(e[1])?n/100:1)]}function p(t,n){return parseInt(e.css(t,n),10)||0}e.ui=e.ui||{};var n,r=Math.max,i=Math.abs,s=Math.round,o=/left|center|right/,u=/top|center|bottom/,a=/[\+\-]\d+%?/,f=/^\w+/,l=/%$/,c=e.fn.position;e.position={scrollbarWidth:function(){if(n!==t)return n;var r,i,s=e("
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adds set of loadInline functions -BH 9/19/2013 7:09:41 AM fixed jmolSetTarget() to accept "0" as a suffix; use of undefined --> null - -Summary: - -You should not have to change any of your HTML pages. -You are going to replace Jmol.js, wherever that is, with this file. -You are going to replace all your JAR file with the ones in this distribution. -You are going to add about 1000 files in the jsmol/j2s directory to your website. - Don't worry; only a few will be called. But you won't know which ones. -You will be able to switch from HTML5 to JAVA using ?_USE=SIGNED in the URL - -Procedure: - -1a) If you want to use HTML5, copy all jsmol/j2s/* files into a j2s subdirectory - in the directory that contains Jmol.js and your old Jmol jar files. - -1b) If you are not using HTML5, change the "use" parameter below from "HTML5" to "JAVA" and save this file. - Copy all the jsmol/java/* files into the directory containing your current JAR files. This adds - four JNLP files as well and will replace all your JAR files. - -2) Rename your current Jmol.js file Jmol_old.js in case you want to undo this. - -3) Concatenate JSmol.min.js if you are not using jQuery (or JSmol.min.nojq.js if you are) - with this file to form a new file (Jmol.min.js first, then Jmol2.js) and replace your - current Jmol.js with it. Note that if you are using your own version of jQuery, it - must be version 1.9 or higher, and note that 2.0 or higher will not work with MSIE - used locally but accessing remote resources. See http://bugs.jquery.com/ticket/14876 - -4) Try your page and see how it goes. You may still have some problems, because not all of the - methods in the original Jmol.js are included here. Let me know if that's the case. - -Note that if you are using Jmol.setDocument(0) along with jmolApplet() and then placing -the JSmol HTML code into your document yourself, then you may need to follow that -jQuery .html() or .innerHTML = call with - - jmolApplet0._cover(false) - -in order to start the applet. - -Also, note that jmolApplet() now returns the actual object, not a string, so if you use that function, -then you must use jmolApplet(...)._code to get the actual HTML code for the applet. For example: - - document.getElementById("myDiv").innerHTML = jmolApplet([width,height], readyScript, 1)._code - -not - - document.getElementById("myDiv").innerHTML = jmolApplet([width,height], readyScript, 1) - - -If you wish to change the directories your j2s or JAR files and override the default settings -(old JAR file location; j2s directory in the directory of those JAR files) and thus override -your current settings in your HTML files, then you can to that three ways: - -a) You can change the parameters below to override what your pages already use by uncommenting - one or the other of the jarPath and j2sPath definitions. This will override jmolInitialize - in ALL your HTML files. - -b) You can change your jmolInitialization call in an individual HTML file. This sets both - the JAR path and the j2s path (as [jarPath]/j2s) together. - -c) You can add lines to an individual HTML file along the lines of: - - Jmol.Info.jarPath = "../../Jmol" - Jmol.Info.j2sPath = "../../JSmol" - - or whatever. This will override jmolInitialize in that specific HTML file only. - -Note that: - - -- FireFox works great. You will be able to read binary files from your local machine - -- Chrome can only read local files if started with the --allow-file-access-from-files flag - and even then the files must be ASCII, not binary. - -- MSIE and Safari cannot work with local pages - -*/ - -Jmol.Info = { - // uncomment one or more of these next lines only if you want to override jmolInitialize() - //jarPath: "java", - //jarFile: "JmolAppletSigned0.jar", - //j2sPath: "j2s", - use: "HTML5", // could be JAVA or HTML5 - // the serverURL path is only used to load binary files in Safari, Chrome, and MSIE - serverURL: "http://your.server.here/jsmol.php", // required for binary file loading (Spartan, .gz, .map, etc.) - disableJ2SLoadMonitor: false, - disableInitialConsole: true - -} - -////////// private functions ///////////// - -var _jmol = { - appletCount: 0, - applets: {}, - allowedJmolSize: [25, 2048, 300], // min, max, default (pixels) - codebase: ".", - targetSuffix: 0, - target: "jmolApplet0", - buttonCount: 0, - checkboxCount: 0, - linkCount: 0, - cmdCount: 0, - menuCount: 0, - radioCount: 0, - radioGroupCount: 0, - initialized: false, - initChecked: false, - archivePath: "JmolAppletSigned0.jar" -} - -function _jmolApplet(size, inlineModel, script, nameSuffix) { - nameSuffix == null && (nameSuffix = _jmol.appletCount); - var id = "jmolApplet" + nameSuffix; - jmolSetTarget(nameSuffix); - ++_jmol.appletCount; - script || (script = "select *"); - inlineModel && (script = 'load DATA "inline"\n' + inlineModel + '\nEND "inline";' + script); - var Info = {} - for (var i in Jmol.Info) - Info[i] = Jmol.Info[i] - Info.jarFile || (Info.jarFile = _jmol.archivePath); - Info.jarPath || (Info.jarPath = _jmol.codebase); - Info.j2sPath || (Info.j2sPath = Info.jarPath + "/j2s"); - var sz = _jmolGetAppletSize(size); - Info.width || (Info.width = sz[0]); - Info.height || (Info.height = sz[1]); - Info.script || (Info.script = script); - Info.isSigned == null && (Info.isSigned = (Info.jarFile.indexOf("Signed") >= 0)); - for (var i in _jmol.params) - if(_jmol.params[i]!="") - Info[i] || (Info[i] = _jmol.params[i]); -// alert(JSON.stringify(Info).replace(/\,/g,"\n\n\n\n")) - return _jmol.applets[id] = Jmol.getApplet(id, Info) -} - -function _jmolGetJarFilename(fileNameOrFlag) { - _jmol.archivePath = - (typeof(fileNameOrFlag) == "string" ? fileNameOrFlag : (fileNameOrFlag ? "JmolAppletSigned" : "JmolApplet") + "0.jar"); -} - -//////////////////////////////////////////////////////////////// -// Legacy Scripting API -//////////////////////////////////////////////////////////////// - -function jmolSetParameter(key,value) { - Jmol.Info[key] = value; -} - -function jmolSetXHTML(id) { - Jmol.setXHTML(id); -} - -function jmolSetTranslation(TF) { - // n/a -} - -function jmolInitialize(codebaseDirectory, fileNameOrUseSignedApplet) { - if (_jmol.initialized) - return; - _jmol.initialized = true; - if(_jmol.jmoljar) { - var f = _jmol.jmoljar; - if (f.indexOf("/") >= 0) { - alert ("This web page URL is requesting that the applet used be " + f + ". This is a possible security risk, particularly if the applet is signed, because signed applets can read and write files on your local machine or network.") - var ok = prompt("Do you want to use applet " + f + "? ","yes or no") - if (ok == "yes") { - codebaseDirectory = f.substring(0, f.lastIndexOf("/")); - fileNameOrUseSignedApplet = f.substring(f.lastIndexOf("/") + 1); - } else { - _jmolGetJarFilename(fileNameOrUseSignedApplet); - alert("The web page URL was ignored. Continuing using " + _jmol.archivePath + ' in directory "' + codebaseDirectory + '"'); - } - } else { - fileNameOrUseSignedApplet = f; - } - } - _jmol.codebase = codebaseDirectory; - _jmolGetJarFilename(fileNameOrUseSignedApplet); -} - -function jmolSetDocument(doc) { - _jmol.currentDocument = Jmol._document = doc; -} - -function jmolSetAppletColor(boxbgcolor, boxfgcolor, progresscolor) { - Jmol.Info.color = boxbgcolor ? boxbgcolor : "black"; -} - -function jmolSetAppletWindow(w) { - _jmol.appletWindow = w; -} - -function jmolApplet(size, script, nameSuffix) { - return _jmolApplet(size, null, script, nameSuffix); -} - -function jmolAppletInline(size, inlineModel, script, nameSuffix) { - return _jmolApplet(size, inlineModel, script, nameSuffix); -} - - - -//////////////////////////////////////////////////////////////// -// Basic controls -//////////////////////////////////////////////////////////////// - -function jmolButton(script, label, id, title) { - return Jmol.jmolButton(_jmol.target, script, label, id, title); -} - -function jmolCheckbox(scriptWhenChecked, scriptWhenUnchecked, labelHtml, isChecked, id, title) { - return Jmol.jmolCheckbox(_jmol.target, scriptWhenChecked, scriptWhenUnchecked, labelHtml, isChecked, id, title) -} - -function jmolRadioGroup(arrayOfRadioButtons, separatorHtml, groupName, id, title) { - return Jmol.jmolRadioGroup(_jmol.target, arrayOfRadioButtons, separatorHtml, groupName, id, title) -} - - -function jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) { - return Jmol.jmolRadio(_jmol.target, script, labelHtml, isChecked, separatorHtml, groupName, id, title) -} - -function jmolLink(script, label, id, title) { - return Jmol.jmolLink(_jmol.target, script, label, id, title) -} - -function jmolCommandInput(label, size, id, title) { - return Jmol.jmolCommandInput(_jmol.target, label, size, id, title); -} - -function jmolMenu(arrayOfMenuItems, size, id, title) { - return Jmol.jmolMenu(_jmol.target, arrayOfMenuItems, size, id, title); -} - -function jmolHtml(html) { - return Jmol._documentWrite(html); -} - -function jmolBr() { - return Jmol._documentWrite("
    "); -} - -//////////////////////////////////////////////////////////////// -// advanced scripting functions -//////////////////////////////////////////////////////////////// - -function jmolDebugAlert(enableAlerts) { - // n/a -} - - -function jmolLoadInline(model, targetSuffix) { - return jmolLoadInlineScript(model, null, targetSuffix, false) -} - -function jmolLoadInlineArray(ModelArray, script, targetSuffix) { - return jmolLoadInlineScript(ModelArray.join("\n"), script, targetSuffix, false) -} - -function jmolAppendInlineArray(ModelArray, script, targetSuffix) { - return jmolLoadInlineScript(ModelArray.join("\n"), script, targetSuffix, true) -} - -function jmolAppendInlineScript(model, script, targetSuffix) { - return jmolLoadInlineScript(model, script, targetSuffix, true) -} - -function jmolLoadInlineScript(model, script, targetSuffix, isAppend) { - Jmol.script(jmolFindTarget(targetSuffix), - "load " - + (isAppend ? "APPEND " : "") - + "DATA 'mydata'\n" + model.replace(/\"/g,'\\"') + "\nEND 'mydata'\n") -} - -function jmolSetTarget(targetSuffix) { - targetSuffix == null || (_jmol.targetSuffix = targetSuffix); - return _jmol.target = "jmolApplet" + _jmol.targetSuffix; -} - -function jmolFindTarget(targetSuffix) { - return _jmol.applets[jmolSetTarget(targetSuffix)]; -} - -function jmolScript(script, targetSuffix) { - if (targetSuffix == "all") { - for (var app in Jmol._applets) { - var applet = (app.indexOf("__") >= 0 ? null : Jmol._applets[app]); - if (applet) applet.script(script); - } - } else { - Jmol.script(jmolFindTarget(targetSuffix), script) - } -} - -function jmolCheckBrowser(action, urlOrMessage, nowOrLater) { - // unnecessary -} - -//////////////////////////////////////////////////////////////// -// Cascading Style Sheet Class support -//////////////////////////////////////////////////////////////// - -function jmolSetAppletCssClass(appletCssClass) { - Jmol.setAppletCss(appletCssClass) -} - -function jmolSetButtonCssClass(s) { - Jmol.setButtonCss(s) -} - -function jmolSetCheckboxCssClass(s) { - Jmol.setCheckboxCss(s) -} - -function jmolSetRadioCssClass(s) { - Jmol.setRadioCss(s) -} - -function jmolSetLinkCssClass(s) { - Jmol.setLinkCss(s) -} - -function jmolSetMenuCssClass(s) { - Jmol.setMenuCss(s) -} - -function jmolSetMemoryMb(nMb) { - // n/a -} - - -function jmolSetCallback(callbackName,funcName) { -//if(!self[funcName])alert(funcName + " is not defined yet in jmolSetCallback") - Jmol.Info[callbackName] = funcName - //document.title=("jmolSetCallback " + callbackName + "/" + funcName + " must be included in Info definition") -} - -function jmolSetSyncId(n) { - alert("jmolSetSyncId " + n + " must be included in Info definition") -} - -function jmolSetLogLevel(n) { - Jmol.script(_jmol.target, "set loglevel " + n) -} - -function _jmolGetAppletSize(size, units) { - var width, height; - if ( (typeof size) == "object" && size != null ) { - width = size[0]; height = size[1]; - } else { - width = height = size; - } - return [_jmolFixDim(width, units), _jmolFixDim(height, units)]; -} - -function _jmolFixDim(x, units) { - var sx = "" + x; - return (sx.length == 0 ? (units ? "" : _jmol.allowedJmolSize[2]) - : sx.indexOf("%") == sx.length-1 ? sx - : (x = parseFloat(x)) <= 1 && x > 0 ? x * 100 + "%" - : (isNaN(x = Math.floor(x)) ? _jmol.allowedJmolSize[2] - : x < _jmol.allowedJmolSize[0] ? _jmol.allowedJmolSize[0] - : x > _jmol.allowedJmolSize[1] ? _jmol.allowedJmolSize[1] - : x) + (units ? units : "")); -} - -//////////user property/status functions///////// - -function jmolGetStatus(strStatus,targetSuffix){ - return Jmol.getStatus(jmolFindTarget(targetSuffix), strStatus) -} - -function jmolGetPropertyAsArray(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsArray(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsString(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsString(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsJSON(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsJSON(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsJavaObject(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsJavaObject(jmolFindTarget(targetSuffix), sKey, sValue) -} - -///////// synchronous scripting //////// - -function jmolScriptWait(script, targetSuffix) { - return Jmol.scriptWait(jmolFindTarget(targetSuffix), script) -} - -function jmolScriptWaitOutput(script, targetSuffix) { - return Jmol.scriptWaitOutput(jmolFindTarget(targetSuffix), script) -} - -function jmolEvaluate(molecularMath, targetSuffix) { - return Jmol.evaluate(jmolFindTarget(targetSuffix), molecularMath) -} - -function jmolScriptEcho(script, targetSuffix) { - return Jmol.scriptEcho(jmolFindTarget(targetSuffix), script) -} - - -function jmolScriptMessage(script, targetSuffix) { - return Jmol.scriptMessage(jmolFindTarget(targetSuffix), script) -} - - -function jmolScriptWaitAsArray(script, targetSuffix) { - return Jmol.scriptWait(jmolFindTarget(targetSuffix), script) -} - - - -//////////// save/restore orientation ///////////// - -function jmolSaveOrientation(id, targetSuffix) { - return Jmol.saveOrientation(jmolFindTarget(targetSuffix), id) -} - -function jmolRestoreOrientation(id, targetSuffix) { - return Jmol.restoreOrientation(jmolFindTarget(targetSuffix), id) -} - -function jmolRestoreOrientationDelayed(id, delay, targetSuffix) { - return Jmol.restoreOrientationDelayed(jmolFindTarget(targetSuffix), id, delay) -} - -function jmolResizeApplet(size, targetSuffix) { - return Jmol.resizeApplet(jmolFindTarget(targetSuffix), size); -} - - -//////////// add parameter ///////////// - -function jmolAppletAddParam(appletCode,name,value){ - alert ("use Info to add a parameter: " + name + "/" + value) -} - -Jmol.___JmolDate="$Date: 2025-02-13 18:02:50 -0600 (Thu, 13 Feb 2025) $" -Jmol.___fullJmolProperties="src/org/jmol/viewer/Jmol.properties" -Jmol.___JmolVersion="16.3.11" (legacy) // also 16.3.12 (swingJS) diff --git a/legacy/js/JSmolTM.js b/legacy/js/JSmolTM.js deleted file mode 100644 index 292aceb..0000000 --- a/legacy/js/JSmolTM.js +++ /dev/null @@ -1,767 +0,0 @@ -// JSmolTM.js -- JSmol TwirlyMol implementation -// -// TM for "TwirlyMol" -- which this is derived from. -// Can't say there is much of TwirlyMol left in here, as -// we are not using dojo, there are no shadows, and I use a simpler -// rendering idea. Nonetheless, TwirlyMol is the inspiration. -// -// author: Bob Hanson, hansonr@stolaf.edu 3/23/2012 - -// This library requires -// -// JSmoljQuery.js -// JSmolCore.js -// -// and is combined with those in JSmol.lite.jq.js -// or packaged without jQuery -- because you are using it already -- in JSmol.lite.js -// - - -// BH 3/19/2015 7:34:56 AM Info.defaultModel not working -// -// BH 3/17/2015 3:47:31 PM very simple scripting: -// image (open a new window of the image in PNG format) -// spin on -// spin off -// load $caffeine (open a file -- can use : or $ or other known shortcuts) -// -// These can be entered into the search box (see lite2.htm) with a preceding "!": -// -// !image -// -// and concatenated with ";": -// -// spin off;image;spin on - - -Jmol._grabberOptions = [ - ["$", "NCI(small molecules)"], - [":", "PubChem(small molecules)"] -]; - -Jmol.say = function(msg) { - alert(msg); -} - -Jmol._TMApplet = function(id, Info, checkOnly){ - this._uniqueId = ("" + Math.random()).substring(3); - this._id = id; - this._is2D = true; - this._isJava = false; - this._ready = true; - this._mouseDown = false; - this._jmolType = "Jmol._Canvas2D (TwirlyMol)"; - if (checkOnly) - return this; - this._createCanvas(id, Info); - return this; -} - -Jmol._TMApplet._getApplet = function(id, Info, checkOnly) { - if (!Jmol.featureDetection.allowHTML5) - return null; - checkOnly || (checkOnly = false); - Info || (Info = {}); - var DefaultInfo = { - color: "#FFFFFF", - width: 300, - height: 300, - addSelectionOptions: false, - serverURL: "http://your.server.here/jsmol.php", - defaultModel: "", - readyFunction: null, - use: "HTML5", - bondWidth: 5, - shadeAtoms: false, - zoomScaling: 1.5, - pinchScaling: 2.0, - mouseDragFactor: 0.5, - touchDragFactor: 0.15, - multipleBondSpacing: 4, - spinRateX: 0.0, - spinRateY: 0.5, - spinFPS: 20, - spin: false, - noscript: true, - debug: false - }; - Jmol._addDefaultInfo(Info, DefaultInfo); - var applet = new Jmol._TMApplet(id, Info, checkOnly); - if (checkOnly) - return applet; - return Jmol._registerApplet(id, applet); -} - -Jmol.getTMApplet = Jmol._TMApplet._getApplet; - -;(function(tm){ - -tm._CPK = ["#FF1493", "#FFFFFF", "#D9FFFF", - "#CC80FF", "#C2FF00", "#FFB5B5", "#909090", "#3050F8", "#FF0D0D", "#90E050", "#B3E3F5", - "#AB5CF2", "#8AFF00", "#BFA6A6", "#F0C8A0", "#FF8000", "#FFFF30", "#1FF01F", "#80D1E3", - "#8F40D4", "#3DFF00", "#E6E6E6", "#BFC2C7", "#A6A6AB", "#8A99C7", "#9C7AC7", "#E06633", - "#F090A0", "#50D050", "#C88033", "#7D80B0", "#C28F8F", "#668F8F", "#BD80E3", "#FFA100", "#A62929", "#5CB8D1", - "#702EB0", "#00FF00", "#94FFFF", "#94E0E0", "#73C2C9", "#54B5B5", "#3B9E9E", "#248F8F", - "#0A7D8C", "#006985", "#C0C0C0", "#FFD98F", "#A67573", "#668080", "#9E63B5", "#D47A00", "#940094", "#429EB0", - "#57178F", "#00C900"] // through barium - // "#70D4FF", "#FFFFC7", "#D9FFC7", "#C7FFC7", "#A3FFC7", "#8FFFC7", "#61FFC7", "#45FFC7", "#30FFC7", "#1FFFC7", "#00FF9C", "#00E675", "#00D452", "#00BF38", "#00AB24", "#4DC2FF", "#4DA6FF", "#2194D6", "#267DAB", "#266696", "#175487", "#D0D0E0", "#FFD123", "#B8B8D0", "#A6544D", "#575961", "#9E4FB5", "#AB5C00", "#754F45", "#428296", "#420066", "#007D00", "#70ABFA", "#00BAFF", "#00A1FF", "#008FFF", "#0080FF", "#006BFF", "#545CF2", "#785CE3", "#8A4FE3", "#A136D4", "#B31FD4", "#B31FBA", "#B30DA6", "#BD0D87", "#C70066", "#CC0059", "#D1004F", "#D90045", "#E00038", "#E6002E", "#EB0026"]; -tm._elem = ['X', 'H', 'He', - 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', - 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', - 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', - 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', - 'Cs', 'Ba', - 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', - 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb','Bi', 'Po', 'At', 'Rn', - 'Fr', 'Ra', - 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es']; -tm._elemNo = {}; - -;(function(proto) { - -// A user-available function - -proto.spin = function(TF) { - this.__Info.spin = TF; - this._spin(TF); -} - -proto._spin = function(TF) { - if (this._spinThread)clearTimeout(this._spinThread); - if (this.spinFPS == 0 || this.spinRateX == 0 && this.spinRateY == 0) - TF = false; - if (!TF) return; - var me = this; - var delay = 1000 / this.spinFPS; - if (!this._mouseDown) { - this._rotate(this.spinRateY, this.spinRateX); - this._draw(); - } - this._spinThread = setTimeout(function(){me._spin(true)}, delay); -} - -proto._initParams = function() { - this.zoom = this.__Info.defaultZoom || 100; - this.doSpin = this.__Info.spin || false; - this.center2D = [this._canvas.width/2, this._canvas.height/2, 0]; - this._getCenterAndRadius(); - this.rotation = new tm.M3(); - this.shadeAtoms = false; - this._setParams(); -} - -proto._setParams = function() { - this.bondWidth = this.__Info.bondWidth || 5; - this.zoomScaling = this.__Info.zoomScaling || 1.5; - this.pinchScaling = this.__Info.pinchScaling || 1; - this.mouseDragFactor = this.__Info.mouseDragFactor || 0.5; - this.touchDragFactor = this.__Info.touchDragFactor || 0.15; - this.multipleBondSpacing = this.__Info.multipleBondSpacing || 4; - this.spinRateX = this.__Info.spinRateX || 0; - this.spinRateY = this.__Info.spinRateY || 0; - this.spinFPS = this.__Info.spinFPS || 0; - var p = this.shadeAtoms; - this.shadeAtoms = this.__Info.shadeAtoms || false; - if (this.shadeAtoms && !p) - this._setAtomShades(); -} - -proto._setAtomShades = function() { - if (!this.atoms) - return; - for (var i = this.atoms.length; --i >= 0;) - this.atoms[i].color50 = this._getColor(this.atoms[i].color, 0.5); -} -proto._createCanvas = function(id, Info) { - Jmol._setObject(this, id, Info); - this._color = this._color.replace(/0x/,"#"); - var t = Jmol._getWrapper(this, true); - if (Jmol._document) { - Jmol._documentWrite(t); - this._createCanvas2d(false); - t = ""; - } else { - t += ''; - } - t += Jmol._getWrapper(this, false); - if (Info.addSelectionOptions) - t += Jmol._getGrabberOptions(this, ""); - if (Jmol._debugAlert && !Jmol._document) - alert(t); - this._code = Jmol._documentWrite(t); -}; - -proto._createCanvas2d = function(doReplace) { - var canvas = document.createElement( 'canvas' ); - var container = Jmol.$(this, "appletdiv"); - if (doReplace) { - container[0].removeChild(this._canvas); - Jmol._jsUnsetMouse(this._canvas); - } - var w = Math.round(container.width()); - var h = Math.round(container.height()); - canvas.applet = this; - this._canvas = canvas; - canvas.style.width = "100%"; - canvas.style.height = "100%"; - canvas.width = w; - canvas.height = h; // w and h used in setScreenDimension - canvas.id = this._id + "_canvas2d"; - container.append(canvas); - setTimeout(this._id+"._start()",10); -} - -proto._start = function() { - Jmol._jsSetMouse(this._canvas); - if (this._defaultModel) - Jmol._search(this, this._defaultModel, (this._readyScript ? this._readyScript : "")); - else if (this._src) - this._loadFile(this._src); - this._showInfo(true); - this._showInfo(false); -} - -proto._search = function(query, script){ - Jmol._search(this, query, script); -} - -proto._searchDatabase = function(query, database, script){ - this._showInfo(false); - if (query.indexOf("?") >= 0) { - Jmol._getInfoFromDatabase(this, database, query.split("?")[0]); - return; - } - var dm = database + query; - this._loadFile(dm, script); -} - -proto.__loadModel = function(mol) { - this._spin(false); - if (mol == "''")mol = this._mol; - if (!mol) { - alert("No model data."); - return; - } - this._parse(mol); - this._initParams(); - this._draw(); - this._showInfo(false); - if (this.doSpin) - this._spin(true); -}; - -proto._showInfo = function(tf) { - Jmol.$html(Jmol.$(this, "infoheaderspan"), this._infoHeader); - if (this._info) - Jmol.$html(Jmol.$(this, "infodiv"), this._info); - if ((!this._isInfoVisible) == (!tf)) - return; - this._isInfoVisible = tf; - Jmol.$setVisible(Jmol.$(this, "infotablediv"), tf); - Jmol.$setVisible(Jmol.$(this, "infoheaderdiv"), tf); - this._show(!tf); -} - -proto._show = function(tf) { - Jmol.$setVisible(Jmol.$(this, "appletdiv"), tf); - if (tf) - this._draw(); -} - -proto._resize = function() { - var s = "__resizeTimeout_" + this._id; - // only at end - if (Jmol[s]) - clearTimeout(Jmol[s]); - var me = this; - Jmol[s] = setTimeout(function() {me._draw();Jmol[s]=null}, 100); -} - -proto._canScript = function(script) {return true}; - -proto._script = function(cmd) { - var s = cmd.split(";"); - for (var i = 0; i < s.length; i++) { - cmd = s[i].trim(); - if (cmd == "image") { - window.open(this._canvas.toDataURL("image/png")); - } else if (cmd.indexOf("load ") == 0) { - this._loadFile(cmd.substring(5).trim()); - } else if (cmd.indexOf("spin ") == 0) { - this.spin(cmd.toLowerCase().indexOf("off") < 0); - } - } -} - -proto._loadFile = function(fileName){ - this._showInfo(false); - this._thisJmolModel = fileName; - var app = this; - Jmol._loadFileData(this, fileName, function(data){app.__loadModel(data)}); -} - -proto._processEvent = function(type, xym) { - switch(type) { - case 502: // mouse_up - case 503: // mouse_move - this._mouseDown = false; - default: - return; - case 501: // mouse_down - this._mouseX = xym[0]; - this._mouseY = xym[1]; - this._mouseDown = true; - return; - case 506: // mouse_drag - var dx = xym[0] - this._mouseX; - var dy = xym[1] - this._mouseY; - dx = (dx < 0 ? -1 : dx > 0 ? 1 : 0) - dy = (dy < 0 ? -1 : dy > 0 ? 1 : 0) - - switch (xym[2]) { - case 17: // left-shift - this._zoomBy(dy); - break; - case 24: // left-alt - this.center2D[0] += dx; - this.center2D[1] += dy; - break; - default: - this._rotate(dx, dy); - break; - } - this._mouseX = xym[0]; - this._mouseY = xym[1]; - break; - case -1: // mouse_scroll - this._zoomBy(xym[1]) - break; - } - this._draw(); -} - -proto._processGesture = function (touches) { - if (touches[0].length < 2) return; - var t1 = touches[0]; - var t2 = touches[1]; - var t10 = t1[0]; - var t11 = t1[t2.length - 1]; - var x10 = t10[0]; - var x11 = t11[0]; - var dx1 = x11 - x10; - var y10 = t10[1]; - var y11 = t11[1]; - var dy1 = y11 - y10; - var v1 = [dx1, dy1, 0]; - var d1 = tm._length(v1); - var t20 = t2[0]; - var t21 = t2[t2.length - 1]; - var x20 = t20[0]; - var x21 = t21[0]; - var dx2 = x21 - x20; - var y20 = t20[1]; - var y21 = t21[1]; - var dy2 = y21 - y20; - var v2 = [dx2, dy2, 0]; - var d2 = tm._length(v2); - if (d1 < 3 || d2 < 3) return; - tm._scale(v1, 1/d1); - tm._scale(v2, 1/d2); - var cos12 = tm._dot(v1,v2); - if (cos12 > 0.8) { - var deltaX = Math.round(x11 - t1[t1.length - 2][0]); - var deltaY = Math.round(y11 - t1[t1.length - 2][1]); - this.center2D[0] += deltaX; - this.center2D[1] += deltaY; - } else if (cos12 < -0.8) { - v1 = [x20 - x10, y20 - y10, 0] - v2 = [x21 - x11, y21 - y11, 0]; - var dx = tm._length(v2) - tm._length(v1); - this.zoom += (dx < 0 ? -1 : 1) * this.pinchScaling; - } - this._draw(); -} - -proto._zoomBy = function(dz) { - this.zoom += dz * this.zoomScaling; - if (this.zoom < 5) this.zoom = 5; - if (this.zoom > 500) this.zoom = 500; -} - -proto._getRotationScaling = function() { - return [1 / Math.max(this._canvas.width, 500) * this.mouseDragFactor * tm.deg_per_radian, - 1 / Math.max(this._canvas.height, 500) * this.mouseDragFactor * tm.deg_per_radian]; -} - -proto._rotate = function(dx, dy) { - var f = this._getRotationScaling(); - if (dy) { - tm._m3.rotX(dy * f[1]); - this.rotation.mul(tm._m3); - } - if (dx) { - tm._m3.rotY(dx * f[0]); - this.rotation.mul(tm._m3); - } -} - -proto._getCenterAndRadius = function() { - var p = this; - var size = Math.min(p._canvas.width, p._canvas.height); - var min = [999999, 999999, 999999]; - var max = [-999999, -999999, -999999]; - for (var i= p.atoms.length; --i >= 0;) - for (var j = 3; --j >= 0;) { - var v = p.atoms[i].xyz[j]; - if (v < min[j]) min[j]=v; - if (v > max[j]) max[j]=v; - } - var c = [0, 0, 0]; - for (var j = 3; --j >= 0;) - c[j] = (max[j] + min[j])/2; - var r = 0; - for (var i= p.atoms.length; --i >= 0;) { - var a = p.atoms[i]; - var d = tm._distance(a.xyz, c) + (a.elemNo == 1 ? 1 : 1.5);//a.radius; - if (d > r) - r = d; - } - this.center = c; - this.modelRadius = (r == 0 ? 10 : r); -} - -proto._setScreenCoords = function() { - var c = this.center; - var mat = this.rotation; - var sc = this.center2D; - var f = Math.min(this._canvas.width, this._canvas.height) / 2 / this.modelRadius * this.zoom / 100; - for (var i=this.atoms.length; --i >= 0;) { - var a = this.atoms[i]; - this._transform(a.xyz, a.sxyz, c, mat, f, sc); - a.srad = f * a.radius; - } - for (var i=this.bonds.length; --i >= 0;) { - var b = this.bonds[i]; - this._transform(b.xyz, b.sxyz, c, mat, f, sc); - this._transform(b.pts[0], b.spts[0], c, mat, f, sc); - this._transform(b.pts[1], b.spts[1], c, mat, f, sc); - } -} - -proto._transform = function(pt, spt, c, mat, f, sc) { - var a = tm._temp1; - var b = tm._temp2; - for (var i = 3; --i >= 0;) - a[i] = (pt[i] - c[i]) * f; - mat.transform(a, b); - b[1] = -b[1]; - b[2] = -b[2]; - for (var i = 3; --i >= 0;) - spt[i] = b[i] + sc[i]; -} - - -// adaptable --- - -proto._parse = function(data) { - // just MOL data for now - this._parseSDF(data); -} - -proto._parseSDF = function(sdf) { - this._mol = sdf; - if (!tm._elemNo["H"]) - for (var i = tm._elem.length; --i >= 0;) - tm._elemNo[tm._elem[i]] = i; - var lines = sdf.split("\n"); - var pt = 3; - var line = lines[pt++]; - this.nAtoms = parseFloat(line.substring(0, 3)); - this.nBonds = parseFloat(line.substring(3, 6)); - this.atoms = Array(this.nAtoms); - this.bonds = Array(this.nBonds); - this.elements = Array(this.nAtoms + this.nBonds) - var ept = 0; - var x, y, z; - for (var i = 0; i < this.nAtoms; i++) { - line = lines[pt++]; - x = parseFloat(line.substring(0, 10)); - y = parseFloat(line.substring(10, 20)); - z = parseFloat(line.substring(20, 30)); - var e = line.substring(31, 34).replace(/\s+/g, ''); - var elemNo = tm._elemNo[e] || 0; - var radius = (elemNo == 1 ? 0.23 : 0.35); - var color = tm._CPK[elemNo] || tm._CPK[0]; - this.elements[ept++] = this.atoms[i] = {type:0, elemNo: elemNo, xyz:[x, y, z], sxyz:[0, 0, 0], radius: radius, color: color, color50: color}; - } - for (var i = 0; i < this.nBonds; i++) { - line = lines[pt++] - var a1 = this.atoms[parseFloat(line.substring(0, 3)) - 1]; - var a2 = this.atoms[parseFloat(line.substring(3, 6)) - 1]; - var order = Math.abs(parseFloat(line.substring(6, 9))); - switch (order) { - case 4: // JmolAdapter.ORDER_AROMATIC; - case 5: // JmolAdapter.ORDER_PARTIAL12; - case 6: // JmolAdapter.ORDER_AROMATIC_SINGLE; - case 8: // JmolAdapter.ORDER_PARTIAL01; - order = 1; - break; - case 7: // JmolAdapter.ORDER_AROMATIC_DOUBLE; - order = 2; - break; - } - var xyz = tm._getPointAlong(a1.xyz, a2.xyz, 0.5); - var d = tm._distance(a1.xyz, xyz); - var p1 = (a1.radius < d ? tm._getPointAlong(a1.xyz, xyz, a1.radius/d) : [0, 0, 99999]); - var p2 = (a2.radius < d ? tm._getPointAlong(a2.xyz, xyz, a2.radius/d) : [0, 0, 99999]); - this.elements[ept++] = this.bonds[i] = {type:1, atoms: [a1, a2], xyz:xyz, pts:[p1,p2], sxyz:[0, 0, 0], spts:[[0,0,0],[0,0,0]], order: order, color: 0}; - } - //alert(this.atoms.length + " atoms " + this.bonds.length + " bonds") -} - -proto._getColor = function(c, f) { - if (c == "#FFFFFF") c = "#D0D0D0"; - var n = parseInt("0x" + c.substring(1), 16); - var r=(n >> 16) & 0xFF; - var g=(n >> 8) & 0xFF; - var b=(n) & 0xFF; - if (r != 255) - r += Math.floor((255 - r) * f); - if (g != 255) - g += Math.floor((255 - g) * f); - if (b != 255) - b += Math.floor((255 - b) * f); - var s = "000000" + ((r << 16) | (g << 8) | b).toString(16); - return "#"+s.substring(s.length - 6, s.length); -} - -proto._draw = function() { - if (!this.atoms)return; - this._setParams(); - this._setScreenCoords(); - var es = this.elements; - es.sort(tm._zorder); - var ctx=this._canvas.getContext("2d"); - ctx.fillStyle=this._color; - ctx.fillRect(0,0,this._canvas.width, this._canvas.height); - for (var i = es.length; --i >= 0;) { - var e = es[i]; - if (e.type == 0) - this._drawAtom(ctx, e); - else - this._drawBond(ctx, e); - } -} - -///////////////// drawing /////////////////// - - - -proto._drawAtom = function(ctx, a) { - ctx.beginPath(); - // context.fillStyle = "rgba(0, 0, 0, 1)"; - - if (this.shadeAtoms) { - var offset = a.srad / 4; - var grad = ctx.createRadialGradient(a.sxyz[0]-offset,a.sxyz[1]-offset, offset, a.sxyz[0],a.sxyz[1], a.srad); - grad.addColorStop(0.0, a.color50); - grad.addColorStop(1.0, (a.color == "#FFFFFF" ? "#D0D0D0" : a.color)); - ctx.fillStyle = grad; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - } else { - ctx.fillStyle = a.color; - ctx.arc(a.sxyz[0],a.sxyz[1],a.srad,0,tm._pi2); - ctx.fill(); - ctx.strokeStyle = "#000000"; - ctx.lineWidth = 1; - ctx.stroke(); - } -} - -proto._drawBond = function(ctx, b) { - if (b.pts[0][2] != 99999) - this._drawBondLines(ctx, b, b.spts[0], b.atoms[0].color); - if (b.pts[1][2] != 99999) - this._drawBondLines(ctx, b, b.spts[1], b.atoms[1].color); -} - -proto._drawBondLines = function(ctx, b, pt, ac) { - var t = tm._temp; - t.width = this.bondWidth; - t.color = (b.color ? b.color : ac); - if (b.order == 1) { - t.pt1 = pt; - t.pt2 = b.sxyz; - this._drawLine(ctx, t); - return; - } - t.pt1 = tm._temp1; - t.pt2 = tm._temp2; - t.pta = pt; - t.ptb = b.sxyz; - t.dx = t.ptb[0] - t.pta[0]; - t.dy = t.ptb[1] - t.pta[1]; - t.mag2d = Math.round(Math.sqrt(t.dx * t.dx + t.dy * t.dy)); - t.bondOrder = b.order; - this._resetAxisCoordinates(t); - while (t.bondOrder > 0) { - this._drawLine(ctx, t); - t.bondOrder--; - this._stepAxisCoordinates(t); - } -} - -proto._drawLine = function(ctx, t) { - ctx.beginPath(); - ctx.strokeStyle = t.color; - ctx.moveTo(t.pt1[0], t.pt1[1]); - ctx.lineTo(t.pt2[0], t.pt2[1]); - ctx.lineWidth = t.width; - ctx.stroke(); -} - -proto._resetAxisCoordinates = function(t) { - var space = t.mag2d >> 3; - if (this.multipleBondSpacing != 1) space *= this.multipleBondSpacing; - var step = t.width + space; - t.dxStep = Math.round(step * t.dy / t.mag2d); - t.dyStep = Math.round(step * -t.dx / t.mag2d); - t.pt1[0] = t.pta[0]; - t.pt1[1] = t.pta[1]; - t.pt2[0] = t.ptb[0]; - t.pt2[1] = t.ptb[1]; - var f = (t.bondOrder - 1); - t.pt1[0] -= Math.round(t.dxStep * f / 2); - t.pt1[1] -= Math.round(t.dyStep * f / 2); - t.pt2[0] -= Math.round(t.dxStep * f / 2); - t.pt2[1] -= Math.round(t.dyStep * f / 2); -} - -proto._stepAxisCoordinates = function(t) { - t.pt1[0] += t.dxStep; - t.pt1[1] += t.dyStep; - t.pt2[0] += t.dxStep; - t.pt2[1] += t.dyStep; -} - -})(tm.prototype) - -tm._distance = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) { - var dx = a[i] - b[i]; - d += dx * dx; - } - return Math.sqrt(d); -} - -tm._dot = function(a,b){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * b[i]; - return d; -} - -tm._setPt = function(a,b){ - for (var i = 3; --i >= 0;) - b[i] = a[i]; - return b; -} - -tm._scale = function(a, f){ - for (var i = 3; --i >= 0;) - a[i] *= f; -} - -tm._length = function(a){ - var d = 0; - for (var i = 3; --i >= 0;) - d += a[i] * a[i]; - return Math.sqrt(d); -} - -tm._getPointAlong = function(a, b, f) { - return [(b[0] - a[0]) * f + a[0], - (b[1] - a[1]) * f + a[1], - (b[2] - a[2]) * f + a[2]]; -} - -tm._zorder = function(a, b) { - var x = a.sxyz[2]; - var y = b.sxyz[2]; - return (x < y ? -1 : x > y ? 1 : 0); -} - -tm.M3 = function() { - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = 0.0; - this.m21 = 0.0; - this.m22 = 1.0; -} - -tm.M3.prototype.set = function (m00, m01, m02, m10, m11, m12, m20, m21, m22) { - this.m00 = m00; - this.m01 = m01; - this.m02 = m02; - this.m10 = m10; - this.m11 = m11; - this.m12 = m12; - this.m20 = m20; - this.m21 = m21; - this.m22 = m22; -} - -tm.M3.prototype.transform = function(a, b) { - b[0] = this.m00 * a[0] + this.m01 * a[1] + this.m02 * a[2]; - b[1] = this.m10 * a[0] + this.m11 * a[1] + this.m12 * a[2]; - b[2] = this.m20 * a[0] + this.m21 * a[1] + this.m22 * a[2]; -} - -tm.M3.prototype.rotX = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = 1.0; - this.m01 = 0.0; - this.m02 = 0.0; - this.m10 = 0.0; - this.m11 = c; - this.m12 = -s; - this.m20 = 0.0; - this.m21 = s; - this.m22 = c; -} - -tm.M3.prototype.rotY = function(angle) { - var c = Math.cos(angle); - var s = Math.sin(angle); - this.m00 = c; - this.m01 = 0.0; - this.m02 = s; - this.m10 = 0.0; - this.m11 = 1.0; - this.m12 = 0.0; - this.m20 = -s; - this.m21 = 0.0; - this.m22 = c; -} - -tm.M3.prototype.mul = function(m) { - var m2 = this; - this.set(m.m00 * m2.m00 + m.m01 * m2.m10 + m.m02 * m2.m20, m.m00 * m2.m01 + m.m01 * m2.m11 + m.m02 * m2.m21, m.m00 * m2.m02 + m.m01 * m2.m12 + m.m02 * m2.m22, m.m10 * m2.m00 + m.m11 * m2.m10 + m.m12 * m2.m20, m.m10 * m2.m01 + m.m11 * m2.m11 + m.m12 * m2.m21, m.m10 * m2.m02 + m.m11 * m2.m12 + m.m12 * m2.m22, m.m20 * m2.m00 + m.m21 * m2.m10 + m.m22 * m2.m20, m.m20 * m2.m01 + m.m21 * m2.m11 + m.m22 * m2.m21, m.m20 * m2.m02 + m.m21 * m2.m12 + m.m22 * m2.m22); -} - -tm._pi2 = 2*Math.PI; -tm.deg_per_radian = 180 / Math.PI; -tm._z3 = [0,0,0]; -tm._temp1 = [0,0,0]; -tm._temp2 = [0,0,0]; -tm._temp = {}; -tm._m3 = new tm.M3(); - -})(Jmol._TMApplet); diff --git a/legacy/js/JSmolTest.js b/legacy/js/JSmolTest.js deleted file mode 100644 index 7a17638..0000000 --- a/legacy/js/JSmolTest.js +++ /dev/null @@ -1 +0,0 @@ -LoadClazz();LoadClazz = function(){}; \ No newline at end of file diff --git a/legacy/js/JSmolThree.js b/legacy/js/JSmolThree.js deleted file mode 100644 index 0084a70..0000000 --- a/legacy/js/JSmolThree.js +++ /dev/null @@ -1,17299 +0,0 @@ -// _canvas as global -// gl as global - -// Three.js - http://github.com/mrdoob/three.js -/** - * @author mr.doob / http://mrdoob.com/ - */ - -var THREE = THREE || { REVISION: '49' }; - -if ( ! self.Int32Array ) { - - self.Int32Array = Array; - self.Float32Array = Array; - -} - -// http://paulirish.com/2011/requestanimationframe-for-smart-animating/ -// http://my.opera.com/emoller/blog/2011/12/20/requestanimationframe-for-smart-er-animating - -// requestAnimationFrame polyfill by Erik Möller -// fixes from Paul Irish and Tino Zijdel - -( function () { - - var lastTime = 0; - var vendors = [ 'ms', 'moz', 'webkit', 'o' ]; - - for ( var x = 0; x < vendors.length && !window.requestAnimationFrame; ++ x ) { - - window.requestAnimationFrame = window[ vendors[ x ] + 'RequestAnimationFrame' ]; - window.cancelAnimationFrame = window[ vendors[ x ] + 'CancelAnimationFrame' ] || window[ vendors[ x ] + 'CancelRequestAnimationFrame' ]; - - } - - if ( !window.requestAnimationFrame ) { - - window.requestAnimationFrame = function ( callback, element ) { - - var currTime = Date.now(), timeToCall = Math.max( 0, 16 - ( currTime - lastTime ) ); - var id = window.setTimeout( function() { callback( currTime + timeToCall ); }, timeToCall ); - lastTime = currTime + timeToCall; - return id; - - }; - - } - - - if ( !window.cancelAnimationFrame ) { - - window.cancelAnimationFrame = function ( id ) { clearTimeout( id ); }; - - } - -}() ); -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Clock = function ( autoStart ) { - - this.autoStart = ( autoStart !== undefined ) ? autoStart : true; - - this.startTime = 0; - this.oldTime = 0; - this.elapsedTime = 0; - - this.running = false; - -}; - -THREE.Clock.prototype.start = function () { - - this.startTime = Date.now(); - this.oldTime = this.startTime; - - this.running = true; - -}; - -THREE.Clock.prototype.stop = function () { - - this.getElapsedTime(); - - this.running = false; - -}; - -THREE.Clock.prototype.getElapsedTime = function () { - - this.elapsedTime += this.getDelta(); - - return this.elapsedTime; - -}; - - -THREE.Clock.prototype.getDelta = function () { - - var diff = 0; - - if ( this.autoStart && ! this.running ) { - - this.start(); - - } - - if ( this.running ) { - - var newTime = Date.now(); - diff = 0.001 * ( newTime - this.oldTime ); - this.oldTime = newTime; - - this.elapsedTime += diff; - - } - - return diff; - -};/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Color = function ( hex ) { - - if ( hex !== undefined ) this.setHex( hex ); - return this; - -}; - -THREE.Color.prototype = { - - constructor: THREE.Color, - - r: 1, g: 1, b: 1, - - copy: function ( color ) { - - this.r = color.r; - this.g = color.g; - this.b = color.b; - - return this; - - }, - - copyGammaToLinear: function ( color ) { - - this.r = color.r * color.r; - this.g = color.g * color.g; - this.b = color.b * color.b; - - return this; - - }, - - copyLinearToGamma: function ( color ) { - - this.r = Math.sqrt( color.r ); - this.g = Math.sqrt( color.g ); - this.b = Math.sqrt( color.b ); - - return this; - - }, - - convertGammaToLinear: function () { - - var r = this.r, g = this.g, b = this.b; - - this.r = r * r; - this.g = g * g; - this.b = b * b; - - return this; - - }, - - convertLinearToGamma: function () { - - this.r = Math.sqrt( this.r ); - this.g = Math.sqrt( this.g ); - this.b = Math.sqrt( this.b ); - - return this; - - }, - - setRGB: function ( r, g, b ) { - - this.r = r; - this.g = g; - this.b = b; - - return this; - - }, - - setHSV: function ( h, s, v ) { - - // based on MochiKit implementation by Bob Ippolito - // h,s,v ranges are < 0.0 - 1.0 > - - var i, f, p, q, t; - - if ( v === 0 ) { - - this.r = this.g = this.b = 0; - - } else { - - i = Math.floor( h * 6 ); - f = ( h * 6 ) - i; - p = v * ( 1 - s ); - q = v * ( 1 - ( s * f ) ); - t = v * ( 1 - ( s * ( 1 - f ) ) ); - - switch ( i ) { - - case 1: this.r = q; this.g = v; this.b = p; break; - case 2: this.r = p; this.g = v; this.b = t; break; - case 3: this.r = p; this.g = q; this.b = v; break; - case 4: this.r = t; this.g = p; this.b = v; break; - case 5: this.r = v; this.g = p; this.b = q; break; - case 6: // fall through - case 0: this.r = v; this.g = t; this.b = p; break; - - } - - } - - return this; - - }, - - setHex: function ( hex ) { - - hex = Math.floor( hex ); - - this.r = ( hex >> 16 & 255 ) / 255; - this.g = ( hex >> 8 & 255 ) / 255; - this.b = ( hex & 255 ) / 255; - - return this; - - }, - - lerpSelf: function ( color, alpha ) { - - this.r += ( color.r - this.r ) * alpha; - this.g += ( color.g - this.g ) * alpha; - this.b += ( color.b - this.b ) * alpha; - - return this; - - }, - - getHex: function () { - - return Math.floor( this.r * 255 ) << 16 ^ Math.floor( this.g * 255 ) << 8 ^ Math.floor( this.b * 255 ); - - }, - - getContextStyle: function () { - - return 'rgb(' + Math.floor( this.r * 255 ) + ',' + Math.floor( this.g * 255 ) + ',' + Math.floor( this.b * 255 ) + ')'; - - }, - - clone: function () { - - return new THREE.Color().setRGB( this.r, this.g, this.b ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author philogb / http://blog.thejit.org/ - * @author egraether / http://egraether.com/ - * @author zz85 / http://www.lab4games.net/zz85/blog - */ - -THREE.Vector2 = function ( x, y ) { - - this.x = x || 0; - this.y = y || 0; - -}; - -THREE.Vector2.prototype = { - - constructor: THREE.Vector2, - - set: function ( x, y ) { - - this.x = x; - this.y = y; - - return this; - - }, - - copy: function ( v ) { - - this.x = v.x; - this.y = v.y; - - return this; - - }, - - add: function ( a, b ) { - - this.x = a.x + b.x; - this.y = a.y + b.y; - - return this; - - }, - - addSelf: function ( v ) { - - this.x += v.x; - this.y += v.y; - - return this; - - }, - - sub: function ( a, b ) { - - this.x = a.x - b.x; - this.y = a.y - b.y; - - return this; - - }, - - subSelf: function ( v ) { - - this.x -= v.x; - this.y -= v.y; - - return this; - - }, - - multiplyScalar: function ( s ) { - - this.x *= s; - this.y *= s; - - return this; - - }, - - divideScalar: function ( s ) { - - if ( s ) { - - this.x /= s; - this.y /= s; - - } else { - - this.set( 0, 0 ); - - } - - return this; - - }, - - negate: function() { - - return this.multiplyScalar( - 1 ); - - }, - - dot: function ( v ) { - - return this.x * v.x + this.y * v.y; - - }, - - lengthSq: function () { - - return this.x * this.x + this.y * this.y; - - }, - - length: function () { - - return Math.sqrt( this.lengthSq() ); - - }, - - normalize: function () { - - return this.divideScalar( this.length() ); - - }, - - distanceTo: function ( v ) { - - return Math.sqrt( this.distanceToSquared( v ) ); - - }, - - distanceToSquared: function ( v ) { - - var dx = this.x - v.x, dy = this.y - v.y; - return dx * dx + dy * dy; - - }, - - setLength: function ( l ) { - - return this.normalize().multiplyScalar( l ); - - }, - - lerpSelf: function ( v, alpha ) { - - this.x += ( v.x - this.x ) * alpha; - this.y += ( v.y - this.y ) * alpha; - - return this; - - }, - - equals: function( v ) { - - return ( ( v.x === this.x ) && ( v.y === this.y ) ); - - }, - - isZero: function () { - - return ( this.lengthSq() < 0.0001 /* almostZero */ ); - - }, - - clone: function () { - - return new THREE.Vector2( this.x, this.y ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author kile / http://kile.stravaganza.org/ - * @author philogb / http://blog.thejit.org/ - * @author mikael emtinger / http://gomo.se/ - * @author egraether / http://egraether.com/ - */ - -THREE.Vector3 = function ( x, y, z ) { - - this.x = x || 0; - this.y = y || 0; - this.z = z || 0; - -}; - - -THREE.Vector3.prototype = { - - constructor: THREE.Vector3, - - set: function ( x, y, z ) { - - this.x = x; - this.y = y; - this.z = z; - - return this; - - }, - - setX: function ( x ) { - - this.x = x; - - return this; - - }, - - setY: function ( y ) { - - this.y = y; - - return this; - - }, - - setZ: function ( z ) { - - this.z = z; - - return this; - - }, - - copy: function ( v ) { - - this.x = v.x; - this.y = v.y; - this.z = v.z; - - return this; - - }, - - add: function ( a, b ) { - - this.x = a.x + b.x; - this.y = a.y + b.y; - this.z = a.z + b.z; - - return this; - - }, - - addSelf: function ( v ) { - - this.x += v.x; - this.y += v.y; - this.z += v.z; - - return this; - - }, - - addScalar: function ( s ) { - - this.x += s; - this.y += s; - this.z += s; - - return this; - - }, - - sub: function ( a, b ) { - - this.x = a.x - b.x; - this.y = a.y - b.y; - this.z = a.z - b.z; - - return this; - - }, - - subSelf: function ( v ) { - - this.x -= v.x; - this.y -= v.y; - this.z -= v.z; - - return this; - - }, - - multiply: function ( a, b ) { - - this.x = a.x * b.x; - this.y = a.y * b.y; - this.z = a.z * b.z; - - return this; - - }, - - multiplySelf: function ( v ) { - - this.x *= v.x; - this.y *= v.y; - this.z *= v.z; - - return this; - - }, - - multiplyScalar: function ( s ) { - - this.x *= s; - this.y *= s; - this.z *= s; - - return this; - - }, - - divideSelf: function ( v ) { - - this.x /= v.x; - this.y /= v.y; - this.z /= v.z; - - return this; - - }, - - divideScalar: function ( s ) { - - if ( s ) { - - this.x /= s; - this.y /= s; - this.z /= s; - - } else { - - this.x = 0; - this.y = 0; - this.z = 0; - - } - - return this; - - }, - - - negate: function() { - - return this.multiplyScalar( - 1 ); - - }, - - dot: function ( v ) { - - return this.x * v.x + this.y * v.y + this.z * v.z; - - }, - - lengthSq: function () { - - return this.x * this.x + this.y * this.y + this.z * this.z; - - }, - - length: function () { - - return Math.sqrt( this.lengthSq() ); - - }, - - lengthManhattan: function () { - - return Math.abs( this.x ) + Math.abs( this.y ) + Math.abs( this.z ); - - }, - - normalize: function () { - - return this.divideScalar( this.length() ); - - }, - - setLength: function ( l ) { - - return this.normalize().multiplyScalar( l ); - - }, - - lerpSelf: function ( v, alpha ) { - - this.x += ( v.x - this.x ) * alpha; - this.y += ( v.y - this.y ) * alpha; - this.z += ( v.z - this.z ) * alpha; - - return this; - - }, - - cross: function ( a, b ) { - - this.x = a.y * b.z - a.z * b.y; - this.y = a.z * b.x - a.x * b.z; - this.z = a.x * b.y - a.y * b.x; - - return this; - - }, - - crossSelf: function ( v ) { - - var x = this.x, y = this.y, z = this.z; - - this.x = y * v.z - z * v.y; - this.y = z * v.x - x * v.z; - this.z = x * v.y - y * v.x; - - return this; - - }, - - distanceTo: function ( v ) { - - return Math.sqrt( this.distanceToSquared( v ) ); - - }, - - distanceToSquared: function ( v ) { - - return new THREE.Vector3().sub( this, v ).lengthSq(); - - }, - - getPositionFromMatrix: function ( m ) { - - this.x = m.elements[12]; - this.y = m.elements[13]; - this.z = m.elements[14]; - - return this; - - }, - - getRotationFromMatrix: function ( m, scale ) { - - var sx = scale ? scale.x : 1; - var sy = scale ? scale.y : 1; - var sz = scale ? scale.z : 1; - - var m11 = m.elements[0] / sx, m12 = m.elements[4] / sy, m13 = m.elements[8] / sz; - var m21 = m.elements[1] / sx, m22 = m.elements[5] / sy, m23 = m.elements[9] / sz; - var m33 = m.elements[10] / sz; - - this.y = Math.asin( m13 ); - - var cosY = Math.cos( this.y ); - - if ( Math.abs( cosY ) > 0.00001 ) { - - this.x = Math.atan2( - m23 / cosY, m33 / cosY ); - this.z = Math.atan2( - m12 / cosY, m11 / cosY ); - - } else { - - this.x = 0; - this.z = Math.atan2( m21, m22 ); - - } - - return this; - - }, - - /* - - // from http://www.mathworks.com/matlabcentral/fileexchange/20696-function-to-convert-between-dcm-euler-angles-quaternions-and-euler-vectors/content/SpinCalc.m - // order XYZ - - getEulerXYZFromQuaternion: function ( q ) { - - this.x = Math.atan2( 2 * ( q.x * q.w - q.y * q.z ), ( q.w * q.w - q.x * q.x - q.y * q.y + q.z * q.z ) ); - this.y = Math.asin( 2 * ( q.x * q.z + q.y * q.w ) ); - this.z = Math.atan2( 2 * ( q.z * q.w - q.x * q.y ), ( q.w * q.w + q.x * q.x - q.y * q.y - q.z * q.z ) ); - - }, - - // from http://www.euclideanspace.com/maths/geometry/rotations/conversions/quaternionToEuler/index.htm - // order YZX (assuming heading == y, attitude == z, bank == x) - - getEulerYZXFromQuaternion: function ( q ) { - - var sqw = q.w * q.w; - var sqx = q.x * q.x; - var sqy = q.y * q.y; - var sqz = q.z * q.z; - var unit = sqx + sqy + sqz + sqw; // if normalised is one, otherwise is correction factor - var test = q.x * q.y + q.z * q.w; - - if ( test > 0.499 * unit ) { // singularity at north pole - - this.y = 2 * Math.atan2( q.x, q.w ); - this.z = Math.PI / 2; - this.x = 0; - - return; - - } - - if ( test < -0.499 * unit ) { // singularity at south pole - - this.y = -2 * Math.atan2( q.x, q.w ); - this.z = -Math.PI / 2; - this.x = 0; - - return; - - } - - this.y = Math.atan2( 2 * q.y * q.w - 2 * q.x * q.z, sqx - sqy - sqz + sqw ); - this.z = Math.asin( 2 * test / unit ); - this.x = Math.atan2( 2 * q.x * q.w - 2 * q.y * q.z, -sqx + sqy - sqz + sqw ); - - }, - - */ - - getScaleFromMatrix: function ( m ) { - - var sx = this.set( m.elements[0], m.elements[1], m.elements[2] ).length(); - var sy = this.set( m.elements[4], m.elements[5], m.elements[6] ).length(); - var sz = this.set( m.elements[8], m.elements[9], m.elements[10] ).length(); - - this.x = sx; - this.y = sy; - this.z = sz; - - }, - - equals: function ( v ) { - - return ( ( v.x === this.x ) && ( v.y === this.y ) && ( v.z === this.z ) ); - - }, - - isZero: function () { - - return ( this.lengthSq() < 0.0001 /* almostZero */ ); - - }, - - clone: function () { - - return new THREE.Vector3( this.x, this.y, this.z ); - - } - -}; - -/** - * @author supereggbert / http://www.paulbrunt.co.uk/ - * @author philogb / http://blog.thejit.org/ - * @author mikael emtinger / http://gomo.se/ - * @author egraether / http://egraether.com/ - */ - -THREE.Vector4 = function ( x, y, z, w ) { - - this.x = x || 0; - this.y = y || 0; - this.z = z || 0; - this.w = ( w !== undefined ) ? w : 1; - -}; - -THREE.Vector4.prototype = { - - constructor: THREE.Vector4, - - set: function ( x, y, z, w ) { - - this.x = x; - this.y = y; - this.z = z; - this.w = w; - - return this; - - }, - - copy: function ( v ) { - - this.x = v.x; - this.y = v.y; - this.z = v.z; - this.w = ( v.w !== undefined ) ? v.w : 1; - - return this; - - }, - - add: function ( a, b ) { - - this.x = a.x + b.x; - this.y = a.y + b.y; - this.z = a.z + b.z; - this.w = a.w + b.w; - - return this; - - }, - - addSelf: function ( v ) { - - this.x += v.x; - this.y += v.y; - this.z += v.z; - this.w += v.w; - - return this; - - }, - - sub: function ( a, b ) { - - this.x = a.x - b.x; - this.y = a.y - b.y; - this.z = a.z - b.z; - this.w = a.w - b.w; - - return this; - - }, - - subSelf: function ( v ) { - - this.x -= v.x; - this.y -= v.y; - this.z -= v.z; - this.w -= v.w; - - return this; - - }, - - multiplyScalar: function ( s ) { - - this.x *= s; - this.y *= s; - this.z *= s; - this.w *= s; - - return this; - - }, - - divideScalar: function ( s ) { - - if ( s ) { - - this.x /= s; - this.y /= s; - this.z /= s; - this.w /= s; - - } else { - - this.x = 0; - this.y = 0; - this.z = 0; - this.w = 1; - - } - - return this; - - }, - - - negate: function() { - - return this.multiplyScalar( -1 ); - - }, - - dot: function ( v ) { - - return this.x * v.x + this.y * v.y + this.z * v.z + this.w * v.w; - - }, - - lengthSq: function () { - - return this.dot( this ); - - }, - - length: function () { - - return Math.sqrt( this.lengthSq() ); - - }, - - normalize: function () { - - return this.divideScalar( this.length() ); - - }, - - setLength: function ( l ) { - - return this.normalize().multiplyScalar( l ); - - }, - - lerpSelf: function ( v, alpha ) { - - this.x += ( v.x - this.x ) * alpha; - this.y += ( v.y - this.y ) * alpha; - this.z += ( v.z - this.z ) * alpha; - this.w += ( v.w - this.w ) * alpha; - - return this; - - }, - - clone: function () { - - return new THREE.Vector4( this.x, this.y, this.z, this.w ); - - } - -}; -/** - * @author mrdoob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Frustum = function ( ) { - - this.planes = [ - - new THREE.Vector4(), - new THREE.Vector4(), - new THREE.Vector4(), - new THREE.Vector4(), - new THREE.Vector4(), - new THREE.Vector4() - - ]; - -}; - -THREE.Frustum.prototype.setFromMatrix = function ( m ) { - - var i, plane, planes = this.planes; - - var me = m.elements; - var me0 = me[0], me1 = me[1], me2 = me[2], me3 = me[3]; - var me4 = me[4], me5 = me[5], me6 = me[6], me7 = me[7]; - var me8 = me[8], me9 = me[9], me10 = me[10], me11 = me[11]; - var me12 = me[12], me13 = me[13], me14 = me[14], me15 = me[15]; - - planes[ 0 ].set( me3 - me0, me7 - me4, me11 - me8, me15 - me12 ); - planes[ 1 ].set( me3 + me0, me7 + me4, me11 + me8, me15 + me12 ); - planes[ 2 ].set( me3 + me1, me7 + me5, me11 + me9, me15 + me13 ); - planes[ 3 ].set( me3 - me1, me7 - me5, me11 - me9, me15 - me13 ); - planes[ 4 ].set( me3 - me2, me7 - me6, me11 - me10, me15 - me14 ); - planes[ 5 ].set( me3 + me2, me7 + me6, me11 + me10, me15 + me14 ); - - for ( i = 0; i < 6; i ++ ) { - - plane = planes[ i ]; - plane.divideScalar( Math.sqrt( plane.x * plane.x + plane.y * plane.y + plane.z * plane.z ) ); - - } - -}; - -THREE.Frustum.prototype.contains = function ( object ) { - - var distance, - planes = this.planes, - matrix = object.matrixWorld, - me = matrix.elements, - radius = - object.geometry.boundingSphere.radius * matrix.getMaxScaleOnAxis(); - - for ( var i = 0; i < 6; i ++ ) { - - distance = planes[ i ].x * me[12] + planes[ i ].y * me[13] + planes[ i ].z * me[14] + planes[ i ].w; - if ( distance <= radius ) return false; - - } - - return true; - -}; - -THREE.Frustum.__v1 = new THREE.Vector3(); -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Ray = function ( origin, direction ) { - - this.origin = origin || new THREE.Vector3(); - this.direction = direction || new THREE.Vector3(); - - var precision = 0.0001; - - this.setPrecision = function ( value ) { - - precision = value; - - }; - - var a = new THREE.Vector3(); - var b = new THREE.Vector3(); - var c = new THREE.Vector3(); - var d = new THREE.Vector3(); - - var originCopy = new THREE.Vector3(); - var directionCopy = new THREE.Vector3(); - - var vector = new THREE.Vector3(); - var normal = new THREE.Vector3(); - var intersectPoint = new THREE.Vector3() - - this.intersectObject = function ( object ) { - - var intersect, intersects = []; - - if ( object instanceof THREE.Particle ) { - - var distance = distanceFromIntersection( this.origin, this.direction, object.matrixWorld.getPosition() ); - - if ( distance > object.scale.x ) { - - return []; - - } - - intersect = { - - distance: distance, - point: object.position, - face: null, - object: object - - }; - - intersects.push( intersect ); - - } else if ( object instanceof THREE.Mesh ) { - - // Checking boundingSphere - - var distance = distanceFromIntersection( this.origin, this.direction, object.matrixWorld.getPosition() ); - var scale = THREE.Frustum.__v1.set( object.matrixWorld.getColumnX().length(), object.matrixWorld.getColumnY().length(), object.matrixWorld.getColumnZ().length() ); - - if ( distance > object.geometry.boundingSphere.radius * Math.max( scale.x, Math.max( scale.y, scale.z ) ) ) { - - return intersects; - - } - - // Checking faces - - var f, fl, face, dot, scalar, - geometry = object.geometry, - vertices = geometry.vertices, - objMatrix; - - object.matrixRotationWorld.extractRotation( object.matrixWorld ); - - for ( f = 0, fl = geometry.faces.length; f < fl; f ++ ) { - - face = geometry.faces[ f ]; - - originCopy.copy( this.origin ); - directionCopy.copy( this.direction ); - - objMatrix = object.matrixWorld; - - // determine if ray intersects the plane of the face - // note: this works regardless of the direction of the face normal - - vector = objMatrix.multiplyVector3( vector.copy( face.centroid ) ).subSelf( originCopy ); - normal = object.matrixRotationWorld.multiplyVector3( normal.copy( face.normal ) ); - dot = directionCopy.dot( normal ); - - // bail if ray and plane are parallel - - if ( Math.abs( dot ) < precision ) continue; - - // calc distance to plane - - scalar = normal.dot( vector ) / dot; - - // if negative distance, then plane is behind ray - - if ( scalar < 0 ) continue; - - if ( object.doubleSided || ( object.flipSided ? dot > 0 : dot < 0 ) ) { - - intersectPoint.add( originCopy, directionCopy.multiplyScalar( scalar ) ); - - if ( face instanceof THREE.Face3 ) { - - a = objMatrix.multiplyVector3( a.copy( vertices[ face.a ] ) ); - b = objMatrix.multiplyVector3( b.copy( vertices[ face.b ] ) ); - c = objMatrix.multiplyVector3( c.copy( vertices[ face.c ] ) ); - - if ( pointInFace3( intersectPoint, a, b, c ) ) { - - intersect = { - - distance: originCopy.distanceTo( intersectPoint ), - point: intersectPoint.clone(), - face: face, - object: object - - }; - - intersects.push( intersect ); - - } - - } else if ( face instanceof THREE.Face4 ) { - - a = objMatrix.multiplyVector3( a.copy( vertices[ face.a ] ) ); - b = objMatrix.multiplyVector3( b.copy( vertices[ face.b ] ) ); - c = objMatrix.multiplyVector3( c.copy( vertices[ face.c ] ) ); - d = objMatrix.multiplyVector3( d.copy( vertices[ face.d ] ) ); - - if ( pointInFace3( intersectPoint, a, b, d ) || pointInFace3( intersectPoint, b, c, d ) ) { - - intersect = { - - distance: originCopy.distanceTo( intersectPoint ), - point: intersectPoint.clone(), - face: face, - object: object - - }; - - intersects.push( intersect ); - - } - - } - - } - - } - - } - - return intersects; - - } - - this.intersectObjects = function ( objects ) { - - var intersects = []; - - for ( var i = 0, l = objects.length; i < l; i ++ ) { - - Array.prototype.push.apply( intersects, this.intersectObject( objects[ i ] ) ); - - } - - intersects.sort( function ( a, b ) { return a.distance - b.distance; } ); - - return intersects; - - }; - - var v0 = new THREE.Vector3(), v1 = new THREE.Vector3(), v2 = new THREE.Vector3(); - var dot, intersect, distance; - - function distanceFromIntersection( origin, direction, position ) { - - v0.sub( position, origin ); - dot = v0.dot( direction ); - - intersect = v1.add( origin, v2.copy( direction ).multiplyScalar( dot ) ); - distance = position.distanceTo( intersect ); - - return distance; - - } - - // http://www.blackpawn.com/texts/pointinpoly/default.html - - var dot00, dot01, dot02, dot11, dot12, invDenom, u, v; - - function pointInFace3( p, a, b, c ) { - - v0.sub( c, a ); - v1.sub( b, a ); - v2.sub( p, a ); - - dot00 = v0.dot( v0 ); - dot01 = v0.dot( v1 ); - dot02 = v0.dot( v2 ); - dot11 = v1.dot( v1 ); - dot12 = v1.dot( v2 ); - - invDenom = 1 / ( dot00 * dot11 - dot01 * dot01 ); - u = ( dot11 * dot02 - dot01 * dot12 ) * invDenom; - v = ( dot00 * dot12 - dot01 * dot02 ) * invDenom; - - return ( u >= 0 ) && ( v >= 0 ) && ( u + v < 1 ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Rectangle = function () { - - var _left, _top, _right, _bottom, - _width, _height, _isEmpty = true; - - function resize() { - - _width = _right - _left; - _height = _bottom - _top; - - } - - this.getX = function () { - - return _left; - - }; - - this.getY = function () { - - return _top; - - }; - - this.getWidth = function () { - - return _width; - - }; - - this.getHeight = function () { - - return _height; - - }; - - this.getLeft = function() { - - return _left; - - }; - - this.getTop = function() { - - return _top; - - }; - - this.getRight = function() { - - return _right; - - }; - - this.getBottom = function() { - - return _bottom; - - }; - - this.set = function ( left, top, right, bottom ) { - - _isEmpty = false; - - _left = left; _top = top; - _right = right; _bottom = bottom; - - resize(); - - }; - - this.addPoint = function ( x, y ) { - - if ( _isEmpty ) { - - _isEmpty = false; - _left = x; _top = y; - _right = x; _bottom = y; - - resize(); - - } else { - - _left = _left < x ? _left : x; // Math.min( _left, x ); - _top = _top < y ? _top : y; // Math.min( _top, y ); - _right = _right > x ? _right : x; // Math.max( _right, x ); - _bottom = _bottom > y ? _bottom : y; // Math.max( _bottom, y ); - - resize(); - } - - }; - - this.add3Points = function ( x1, y1, x2, y2, x3, y3 ) { - - if (_isEmpty) { - - _isEmpty = false; - _left = x1 < x2 ? ( x1 < x3 ? x1 : x3 ) : ( x2 < x3 ? x2 : x3 ); - _top = y1 < y2 ? ( y1 < y3 ? y1 : y3 ) : ( y2 < y3 ? y2 : y3 ); - _right = x1 > x2 ? ( x1 > x3 ? x1 : x3 ) : ( x2 > x3 ? x2 : x3 ); - _bottom = y1 > y2 ? ( y1 > y3 ? y1 : y3 ) : ( y2 > y3 ? y2 : y3 ); - - resize(); - - } else { - - _left = x1 < x2 ? ( x1 < x3 ? ( x1 < _left ? x1 : _left ) : ( x3 < _left ? x3 : _left ) ) : ( x2 < x3 ? ( x2 < _left ? x2 : _left ) : ( x3 < _left ? x3 : _left ) ); - _top = y1 < y2 ? ( y1 < y3 ? ( y1 < _top ? y1 : _top ) : ( y3 < _top ? y3 : _top ) ) : ( y2 < y3 ? ( y2 < _top ? y2 : _top ) : ( y3 < _top ? y3 : _top ) ); - _right = x1 > x2 ? ( x1 > x3 ? ( x1 > _right ? x1 : _right ) : ( x3 > _right ? x3 : _right ) ) : ( x2 > x3 ? ( x2 > _right ? x2 : _right ) : ( x3 > _right ? x3 : _right ) ); - _bottom = y1 > y2 ? ( y1 > y3 ? ( y1 > _bottom ? y1 : _bottom ) : ( y3 > _bottom ? y3 : _bottom ) ) : ( y2 > y3 ? ( y2 > _bottom ? y2 : _bottom ) : ( y3 > _bottom ? y3 : _bottom ) ); - - resize(); - - }; - - }; - - this.addRectangle = function ( r ) { - - if ( _isEmpty ) { - - _isEmpty = false; - _left = r.getLeft(); _top = r.getTop(); - _right = r.getRight(); _bottom = r.getBottom(); - - resize(); - - } else { - - _left = _left < r.getLeft() ? _left : r.getLeft(); // Math.min(_left, r.getLeft() ); - _top = _top < r.getTop() ? _top : r.getTop(); // Math.min(_top, r.getTop() ); - _right = _right > r.getRight() ? _right : r.getRight(); // Math.max(_right, r.getRight() ); - _bottom = _bottom > r.getBottom() ? _bottom : r.getBottom(); // Math.max(_bottom, r.getBottom() ); - - resize(); - - } - - }; - - this.inflate = function ( v ) { - - _left -= v; _top -= v; - _right += v; _bottom += v; - - resize(); - - }; - - this.minSelf = function ( r ) { - - _left = _left > r.getLeft() ? _left : r.getLeft(); // Math.max( _left, r.getLeft() ); - _top = _top > r.getTop() ? _top : r.getTop(); // Math.max( _top, r.getTop() ); - _right = _right < r.getRight() ? _right : r.getRight(); // Math.min( _right, r.getRight() ); - _bottom = _bottom < r.getBottom() ? _bottom : r.getBottom(); // Math.min( _bottom, r.getBottom() ); - - resize(); - - }; - - this.intersects = function ( r ) { - - // http://gamemath.com/2011/09/detecting-whether-two-boxes-overlap/ - - if ( _right < r.getLeft() ) return false; - if ( _left > r.getRight() ) return false; - if ( _bottom < r.getTop() ) return false; - if ( _top > r.getBottom() ) return false; - - return true; - - }; - - this.empty = function () { - - _isEmpty = true; - - _left = 0; _top = 0; - _right = 0; _bottom = 0; - - resize(); - - }; - - this.isEmpty = function () { - - return _isEmpty; - - }; - -}; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Math = { - - // Clamp value to range - - clamp: function ( x, a, b ) { - - return ( x < a ) ? a : ( ( x > b ) ? b : x ); - - }, - - // Clamp value to range to range - - mapLinear: function ( x, a1, a2, b1, b2 ) { - - return b1 + ( x - a1 ) * ( b2 - b1 ) / ( a2 - a1 ); - - }, - - // Random float from <0, 1> with 16 bits of randomness - // (standard Math.random() creates repetitive patterns when applied over larger space) - - random16: function () { - - return ( 65280 * Math.random() + 255 * Math.random() ) / 65535; - - }, - - // Random integer from interval - - randInt: function ( low, high ) { - - return low + Math.floor( Math.random() * ( high - low + 1 ) ); - - }, - - // Random float from interval - - randFloat: function ( low, high ) { - - return low + Math.random() * ( high - low ); - - }, - - // Random float from <-range/2, range/2> interval - - randFloatSpread: function ( range ) { - - return range * ( 0.5 - Math.random() ); - - }, - - sign: function ( x ) { - - return ( x < 0 ) ? -1 : ( ( x > 0 ) ? 1 : 0 ); - - } - -}; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Matrix3 = function () { - - this.elements = new Float32Array(9); - -}; - -THREE.Matrix3.prototype = { - - constructor: THREE.Matrix3, - - getInverse: function ( matrix ) { - - // input: THREE.Matrix4 - // ( based on http://code.google.com/p/webgl-mjs/ ) - - var me = matrix.elements; - - var a11 = me[10] * me[5] - me[6] * me[9]; - var a21 = - me[10] * me[1] + me[2] * me[9]; - var a31 = me[6] * me[1] - me[2] * me[5]; - var a12 = - me[10] * me[4] + me[6] * me[8]; - var a22 = me[10] * me[0] - me[2] * me[8]; - var a32 = - me[6] * me[0] + me[2] * me[4]; - var a13 = me[9] * me[4] - me[5] * me[8]; - var a23 = - me[9] * me[0] + me[1] * me[8]; - var a33 = me[5] * me[0] - me[1] * me[4]; - - var det = me[0] * a11 + me[1] * a12 + me[2] * a13; - - // no inverse - - if ( det === 0 ) { - - console.warn( "Matrix3.getInverse(): determinant == 0" ); - - } - - var idet = 1.0 / det; - - var m = this.elements; - - m[ 0 ] = idet * a11; m[ 1 ] = idet * a21; m[ 2 ] = idet * a31; - m[ 3 ] = idet * a12; m[ 4 ] = idet * a22; m[ 5 ] = idet * a32; - m[ 6 ] = idet * a13; m[ 7 ] = idet * a23; m[ 8 ] = idet * a33; - - return this; - - }, - - - transpose: function () { - - var tmp, m = this.elements; - - tmp = m[1]; m[1] = m[3]; m[3] = tmp; - tmp = m[2]; m[2] = m[6]; m[6] = tmp; - tmp = m[5]; m[5] = m[7]; m[7] = tmp; - - return this; - - }, - - - transposeIntoArray: function ( r ) { - - var m = this.m; - - r[ 0 ] = m[ 0 ]; - r[ 1 ] = m[ 3 ]; - r[ 2 ] = m[ 6 ]; - r[ 3 ] = m[ 1 ]; - r[ 4 ] = m[ 4 ]; - r[ 5 ] = m[ 7 ]; - r[ 6 ] = m[ 2 ]; - r[ 7 ] = m[ 5 ]; - r[ 8 ] = m[ 8 ]; - - return this; - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author supereggbert / http://www.paulbrunt.co.uk/ - * @author philogb / http://blog.thejit.org/ - * @author jordi_ros / http://plattsoft.com - * @author D1plo1d / http://github.com/D1plo1d - * @author alteredq / http://alteredqualia.com/ - * @author mikael emtinger / http://gomo.se/ - * @author timknip / http://www.floorplanner.com/ - */ - - -THREE.Matrix4 = function ( n11, n12, n13, n14, n21, n22, n23, n24, n31, n32, n33, n34, n41, n42, n43, n44 ) { - - this.elements = new Float32Array( 16 ); - - this.set( - - ( n11 !== undefined ) ? n11 : 1, n12 || 0, n13 || 0, n14 || 0, - n21 || 0, ( n22 !== undefined ) ? n22 : 1, n23 || 0, n24 || 0, - n31 || 0, n32 || 0, ( n33 !== undefined ) ? n33 : 1, n34 || 0, - n41 || 0, n42 || 0, n43 || 0, ( n44 !== undefined ) ? n44 : 1 - - ); - -}; - -THREE.Matrix4.prototype = { - - constructor: THREE.Matrix4, - - set: function ( n11, n12, n13, n14, n21, n22, n23, n24, n31, n32, n33, n34, n41, n42, n43, n44 ) { - - var te = this.elements; - - te[0] = n11; te[4] = n12; te[8] = n13; te[12] = n14; - te[1] = n21; te[5] = n22; te[9] = n23; te[13] = n24; - te[2] = n31; te[6] = n32; te[10] = n33; te[14] = n34; - te[3] = n41; te[7] = n42; te[11] = n43; te[15] = n44; - - return this; - - }, - - identity: function () { - - this.set( - - 1, 0, 0, 0, - 0, 1, 0, 0, - 0, 0, 1, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - copy: function ( m ) { - - var me = m.elements; - - this.set( - - me[0], me[4], me[8], me[12], - me[1], me[5], me[9], me[13], - me[2], me[6], me[10], me[14], - me[3], me[7], me[11], me[15] - - ); - - return this; - - }, - - lookAt: function ( eye, target, up ) { - - var te = this.elements; - - var x = THREE.Matrix4.__v1; - var y = THREE.Matrix4.__v2; - var z = THREE.Matrix4.__v3; - - z.sub( eye, target ).normalize(); - - if ( z.length() === 0 ) { - - z.z = 1; - - } - - x.cross( up, z ).normalize(); - - if ( x.length() === 0 ) { - - z.x += 0.0001; - x.cross( up, z ).normalize(); - - } - - y.cross( z, x ); - - - te[0] = x.x; te[4] = y.x; te[8] = z.x; - te[1] = x.y; te[5] = y.y; te[9] = z.y; - te[2] = x.z; te[6] = y.z; te[10] = z.z; - - return this; - - }, - - multiply: function ( a, b ) { - - var ae = a.elements; - var be = b.elements; - var te = this.elements; - - var a11 = ae[0], a12 = ae[4], a13 = ae[8], a14 = ae[12]; - var a21 = ae[1], a22 = ae[5], a23 = ae[9], a24 = ae[13]; - var a31 = ae[2], a32 = ae[6], a33 = ae[10], a34 = ae[14]; - var a41 = ae[3], a42 = ae[7], a43 = ae[11], a44 = ae[15]; - - var b11 = be[0], b12 = be[4], b13 = be[8], b14 = be[12]; - var b21 = be[1], b22 = be[5], b23 = be[9], b24 = be[13]; - var b31 = be[2], b32 = be[6], b33 = be[10], b34 = be[14]; - var b41 = be[3], b42 = be[7], b43 = be[11], b44 = be[15]; - - te[0] = a11 * b11 + a12 * b21 + a13 * b31 + a14 * b41; - te[4] = a11 * b12 + a12 * b22 + a13 * b32 + a14 * b42; - te[8] = a11 * b13 + a12 * b23 + a13 * b33 + a14 * b43; - te[12] = a11 * b14 + a12 * b24 + a13 * b34 + a14 * b44; - - te[1] = a21 * b11 + a22 * b21 + a23 * b31 + a24 * b41; - te[5] = a21 * b12 + a22 * b22 + a23 * b32 + a24 * b42; - te[9] = a21 * b13 + a22 * b23 + a23 * b33 + a24 * b43; - te[13] = a21 * b14 + a22 * b24 + a23 * b34 + a24 * b44; - - te[2] = a31 * b11 + a32 * b21 + a33 * b31 + a34 * b41; - te[6] = a31 * b12 + a32 * b22 + a33 * b32 + a34 * b42; - te[10] = a31 * b13 + a32 * b23 + a33 * b33 + a34 * b43; - te[14] = a31 * b14 + a32 * b24 + a33 * b34 + a34 * b44; - - te[3] = a41 * b11 + a42 * b21 + a43 * b31 + a44 * b41; - te[7] = a41 * b12 + a42 * b22 + a43 * b32 + a44 * b42; - te[11] = a41 * b13 + a42 * b23 + a43 * b33 + a44 * b43; - te[15] = a41 * b14 + a42 * b24 + a43 * b34 + a44 * b44; - - return this; - - }, - - multiplySelf: function ( m ) { - - return this.multiply( this, m ); - - }, - - multiplyToArray: function ( a, b, r ) { - - var te = this.elements; - - this.multiply( a, b ); - - r[ 0 ] = te[0]; r[ 1 ] = te[1]; r[ 2 ] = te[2]; r[ 3 ] = te[3]; - r[ 4 ] = te[4]; r[ 5 ] = te[5]; r[ 6 ] = te[6]; r[ 7 ] = te[7]; - r[ 8 ] = te[8]; r[ 9 ] = te[9]; r[ 10 ] = te[10]; r[ 11 ] = te[11]; - r[ 12 ] = te[12]; r[ 13 ] = te[13]; r[ 14 ] = te[14]; r[ 15 ] = te[15]; - - return this; - - }, - - multiplyScalar: function ( s ) { - - var te = this.elements; - - te[0] *= s; te[4] *= s; te[8] *= s; te[12] *= s; - te[1] *= s; te[5] *= s; te[9] *= s; te[13] *= s; - te[2] *= s; te[6] *= s; te[10] *= s; te[14] *= s; - te[3] *= s; te[7] *= s; te[11] *= s; te[15] *= s; - - return this; - - }, - - multiplyVector3: function ( v ) { - - var te = this.elements; - - var vx = v.x, vy = v.y, vz = v.z; - var d = 1 / ( te[3] * vx + te[7] * vy + te[11] * vz + te[15] ); - - v.x = ( te[0] * vx + te[4] * vy + te[8] * vz + te[12] ) * d; - v.y = ( te[1] * vx + te[5] * vy + te[9] * vz + te[13] ) * d; - v.z = ( te[2] * vx + te[6] * vy + te[10] * vz + te[14] ) * d; - - return v; - - }, - - multiplyVector4: function ( v ) { - - var te = this.elements; - var vx = v.x, vy = v.y, vz = v.z, vw = v.w; - - v.x = te[0] * vx + te[4] * vy + te[8] * vz + te[12] * vw; - v.y = te[1] * vx + te[5] * vy + te[9] * vz + te[13] * vw; - v.z = te[2] * vx + te[6] * vy + te[10] * vz + te[14] * vw; - v.w = te[3] * vx + te[7] * vy + te[11] * vz + te[15] * vw; - - return v; - - }, - - rotateAxis: function ( v ) { - - var te = this.elements; - var vx = v.x, vy = v.y, vz = v.z; - - v.x = vx * te[0] + vy * te[4] + vz * te[8]; - v.y = vx * te[1] + vy * te[5] + vz * te[9]; - v.z = vx * te[2] + vy * te[6] + vz * te[10]; - - v.normalize(); - - return v; - - }, - - crossVector: function ( a ) { - - var te = this.elements; - var v = new THREE.Vector4(); - - v.x = te[0] * a.x + te[4] * a.y + te[8] * a.z + te[12] * a.w; - v.y = te[1] * a.x + te[5] * a.y + te[9] * a.z + te[13] * a.w; - v.z = te[2] * a.x + te[6] * a.y + te[10] * a.z + te[14] * a.w; - - v.w = ( a.w ) ? te[3] * a.x + te[7] * a.y + te[11] * a.z + te[15] * a.w : 1; - - return v; - - }, - - determinant: function () { - - var te = this.elements; - - var n11 = te[0], n12 = te[4], n13 = te[8], n14 = te[12]; - var n21 = te[1], n22 = te[5], n23 = te[9], n24 = te[13]; - var n31 = te[2], n32 = te[6], n33 = te[10], n34 = te[14]; - var n41 = te[3], n42 = te[7], n43 = te[11], n44 = te[15]; - - //TODO: make this more efficient - //( based on http://www.euclideanspace.com/maths/algebra/matrix/functions/inverse/fourD/index.htm ) - - return ( - n14 * n23 * n32 * n41- - n13 * n24 * n32 * n41- - n14 * n22 * n33 * n41+ - n12 * n24 * n33 * n41+ - - n13 * n22 * n34 * n41- - n12 * n23 * n34 * n41- - n14 * n23 * n31 * n42+ - n13 * n24 * n31 * n42+ - - n14 * n21 * n33 * n42- - n11 * n24 * n33 * n42- - n13 * n21 * n34 * n42+ - n11 * n23 * n34 * n42+ - - n14 * n22 * n31 * n43- - n12 * n24 * n31 * n43- - n14 * n21 * n32 * n43+ - n11 * n24 * n32 * n43+ - - n12 * n21 * n34 * n43- - n11 * n22 * n34 * n43- - n13 * n22 * n31 * n44+ - n12 * n23 * n31 * n44+ - - n13 * n21 * n32 * n44- - n11 * n23 * n32 * n44- - n12 * n21 * n33 * n44+ - n11 * n22 * n33 * n44 - ); - - }, - - transpose: function () { - - var te = this.elements; - var tmp; - - tmp = te[1]; te[1] = te[4]; te[4] = tmp; - tmp = te[2]; te[2] = te[8]; te[8] = tmp; - tmp = te[6]; te[6] = te[9]; te[9] = tmp; - - tmp = te[3]; te[3] = te[12]; te[12] = tmp; - tmp = te[7]; te[7] = te[13]; te[13] = tmp; - tmp = te[11]; te[11] = te[14]; te[14] = tmp; - - return this; - - }, - - flattenToArray: function ( flat ) { - - var te = this.elements; - flat[ 0 ] = te[0]; flat[ 1 ] = te[1]; flat[ 2 ] = te[2]; flat[ 3 ] = te[3]; - flat[ 4 ] = te[4]; flat[ 5 ] = te[5]; flat[ 6 ] = te[6]; flat[ 7 ] = te[7]; - flat[ 8 ] = te[8]; flat[ 9 ] = te[9]; flat[ 10 ] = te[10]; flat[ 11 ] = te[11]; - flat[ 12 ] = te[12]; flat[ 13 ] = te[13]; flat[ 14 ] = te[14]; flat[ 15 ] = te[15]; - - return flat; - - }, - - flattenToArrayOffset: function( flat, offset ) { - - var te = this.elements; - flat[ offset ] = te[0]; - flat[ offset + 1 ] = te[1]; - flat[ offset + 2 ] = te[2]; - flat[ offset + 3 ] = te[3]; - - flat[ offset + 4 ] = te[4]; - flat[ offset + 5 ] = te[5]; - flat[ offset + 6 ] = te[6]; - flat[ offset + 7 ] = te[7]; - - flat[ offset + 8 ] = te[8]; - flat[ offset + 9 ] = te[9]; - flat[ offset + 10 ] = te[10]; - flat[ offset + 11 ] = te[11]; - - flat[ offset + 12 ] = te[12]; - flat[ offset + 13 ] = te[13]; - flat[ offset + 14 ] = te[14]; - flat[ offset + 15 ] = te[15]; - - return flat; - - }, - - getPosition: function () { - - var te = this.elements; - return THREE.Matrix4.__v1.set( te[12], te[13], te[14] ); - - }, - - setPosition: function ( v ) { - - var te = this.elements; - - te[12] = v.x; - te[13] = v.y; - te[14] = v.z; - - return this; - - }, - - getColumnX: function () { - - var te = this.elements; - return THREE.Matrix4.__v1.set( te[0], te[1], te[2] ); - - }, - - getColumnY: function () { - - var te = this.elements; - return THREE.Matrix4.__v1.set( te[4], te[5], te[6] ); - - }, - - getColumnZ: function() { - - var te = this.elements; - return THREE.Matrix4.__v1.set( te[8], te[9], te[10] ); - - }, - - getInverse: function ( m ) { - - // based on http://www.euclideanspace.com/maths/algebra/matrix/functions/inverse/fourD/index.htm - var te = this.elements; - var me = m.elements; - - var n11 = me[0], n12 = me[4], n13 = me[8], n14 = me[12]; - var n21 = me[1], n22 = me[5], n23 = me[9], n24 = me[13]; - var n31 = me[2], n32 = me[6], n33 = me[10], n34 = me[14]; - var n41 = me[3], n42 = me[7], n43 = me[11], n44 = me[15]; - - te[0] = n23*n34*n42 - n24*n33*n42 + n24*n32*n43 - n22*n34*n43 - n23*n32*n44 + n22*n33*n44; - te[4] = n14*n33*n42 - n13*n34*n42 - n14*n32*n43 + n12*n34*n43 + n13*n32*n44 - n12*n33*n44; - te[8] = n13*n24*n42 - n14*n23*n42 + n14*n22*n43 - n12*n24*n43 - n13*n22*n44 + n12*n23*n44; - te[12] = n14*n23*n32 - n13*n24*n32 - n14*n22*n33 + n12*n24*n33 + n13*n22*n34 - n12*n23*n34; - te[1] = n24*n33*n41 - n23*n34*n41 - n24*n31*n43 + n21*n34*n43 + n23*n31*n44 - n21*n33*n44; - te[5] = n13*n34*n41 - n14*n33*n41 + n14*n31*n43 - n11*n34*n43 - n13*n31*n44 + n11*n33*n44; - te[9] = n14*n23*n41 - n13*n24*n41 - n14*n21*n43 + n11*n24*n43 + n13*n21*n44 - n11*n23*n44; - te[13] = n13*n24*n31 - n14*n23*n31 + n14*n21*n33 - n11*n24*n33 - n13*n21*n34 + n11*n23*n34; - te[2] = n22*n34*n41 - n24*n32*n41 + n24*n31*n42 - n21*n34*n42 - n22*n31*n44 + n21*n32*n44; - te[6] = n14*n32*n41 - n12*n34*n41 - n14*n31*n42 + n11*n34*n42 + n12*n31*n44 - n11*n32*n44; - te[10] = n12*n24*n41 - n14*n22*n41 + n14*n21*n42 - n11*n24*n42 - n12*n21*n44 + n11*n22*n44; - te[14] = n14*n22*n31 - n12*n24*n31 - n14*n21*n32 + n11*n24*n32 + n12*n21*n34 - n11*n22*n34; - te[3] = n23*n32*n41 - n22*n33*n41 - n23*n31*n42 + n21*n33*n42 + n22*n31*n43 - n21*n32*n43; - te[7] = n12*n33*n41 - n13*n32*n41 + n13*n31*n42 - n11*n33*n42 - n12*n31*n43 + n11*n32*n43; - te[11] = n13*n22*n41 - n12*n23*n41 - n13*n21*n42 + n11*n23*n42 + n12*n21*n43 - n11*n22*n43; - te[15] = n12*n23*n31 - n13*n22*n31 + n13*n21*n32 - n11*n23*n32 - n12*n21*n33 + n11*n22*n33; - this.multiplyScalar( 1 / m.determinant() ); - - return this; - - }, - - setRotationFromEuler: function( v, order ) { - - var te = this.elements; - - var x = v.x, y = v.y, z = v.z; - var a = Math.cos( x ), b = Math.sin( x ); - var c = Math.cos( y ), d = Math.sin( y ); - var e = Math.cos( z ), f = Math.sin( z ); - - switch ( order ) { - - case 'YXZ': - - var ce = c * e, cf = c * f, de = d * e, df = d * f; - - te[0] = ce + df * b; - te[4] = de * b - cf; - te[8] = a * d; - - te[1] = a * f; - te[5] = a * e; - te[9] = - b; - - te[2] = cf * b - de; - te[6] = df + ce * b; - te[10] = a * c; - break; - - case 'ZXY': - - var ce = c * e, cf = c * f, de = d * e, df = d * f; - - te[0] = ce - df * b; - te[4] = - a * f; - te[8] = de + cf * b; - - te[1] = cf + de * b; - te[5] = a * e; - te[9] = df - ce * b; - - te[2] = - a * d; - te[6] = b; - te[10] = a * c; - break; - - case 'ZYX': - - var ae = a * e, af = a * f, be = b * e, bf = b * f; - - te[0] = c * e; - te[4] = be * d - af; - te[8] = ae * d + bf; - - te[1] = c * f; - te[5] = bf * d + ae; - te[9] = af * d - be; - - te[2] = - d; - te[6] = b * c; - te[10] = a * c; - break; - - case 'YZX': - - var ac = a * c, ad = a * d, bc = b * c, bd = b * d; - - te[0] = c * e; - te[4] = bd - ac * f; - te[8] = bc * f + ad; - - te[1] = f; - te[5] = a * e; - te[9] = - b * e; - - te[2] = - d * e; - te[6] = ad * f + bc; - te[10] = ac - bd * f; - break; - - case 'XZY': - - var ac = a * c, ad = a * d, bc = b * c, bd = b * d; - - te[0] = c * e; - te[4] = - f; - te[8] = d * e; - - te[1] = ac * f + bd; - te[5] = a * e; - te[9] = ad * f - bc; - - te[2] = bc * f - ad; - te[6] = b * e; - te[10] = bd * f + ac; - break; - - default: // 'XYZ' - - var ae = a * e, af = a * f, be = b * e, bf = b * f; - - te[0] = c * e; - te[4] = - c * f; - te[8] = d; - - te[1] = af + be * d; - te[5] = ae - bf * d; - te[9] = - b * c; - - te[2] = bf - ae * d; - te[6] = be + af * d; - te[10] = a * c; - break; - - } - - return this; - - }, - - - setRotationFromQuaternion: function( q ) { - - var te = this.elements; - - var x = q.x, y = q.y, z = q.z, w = q.w; - var x2 = x + x, y2 = y + y, z2 = z + z; - var xx = x * x2, xy = x * y2, xz = x * z2; - var yy = y * y2, yz = y * z2, zz = z * z2; - var wx = w * x2, wy = w * y2, wz = w * z2; - - te[0] = 1 - ( yy + zz ); - te[4] = xy - wz; - te[8] = xz + wy; - - te[1] = xy + wz; - te[5] = 1 - ( xx + zz ); - te[9] = yz - wx; - - te[2] = xz - wy; - te[6] = yz + wx; - te[10] = 1 - ( xx + yy ); - - return this; - - }, - - compose: function ( translation, rotation, scale ) { - - var te = this.elements; - var mRotation = THREE.Matrix4.__m1; - var mScale = THREE.Matrix4.__m2; - - mRotation.identity(); - mRotation.setRotationFromQuaternion( rotation ); - - mScale.makeScale( scale.x, scale.y, scale.z ); - - this.multiply( mRotation, mScale ); - - te[12] = translation.x; - te[13] = translation.y; - te[14] = translation.z; - - return this; - - }, - - decompose: function ( translation, rotation, scale ) { - - var te = this.elements; - - // grab the axis vectors - var x = THREE.Matrix4.__v1; - var y = THREE.Matrix4.__v2; - var z = THREE.Matrix4.__v3; - - x.set( te[0], te[1], te[2] ); - y.set( te[4], te[5], te[6] ); - z.set( te[8], te[9], te[10] ); - - translation = ( translation instanceof THREE.Vector3 ) ? translation : new THREE.Vector3(); - rotation = ( rotation instanceof THREE.Quaternion ) ? rotation : new THREE.Quaternion(); - scale = ( scale instanceof THREE.Vector3 ) ? scale : new THREE.Vector3(); - - scale.x = x.length(); - scale.y = y.length(); - scale.z = z.length(); - - translation.x = te[12]; - translation.y = te[13]; - translation.z = te[14]; - - // scale the rotation part - - var matrix = THREE.Matrix4.__m1; - - matrix.copy( this ); - - matrix.elements[0] /= scale.x; - matrix.elements[1] /= scale.x; - matrix.elements[2] /= scale.x; - - matrix.elements[4] /= scale.y; - matrix.elements[5] /= scale.y; - matrix.elements[6] /= scale.y; - - matrix.elements[8] /= scale.z; - matrix.elements[9] /= scale.z; - matrix.elements[10] /= scale.z; - - rotation.setFromRotationMatrix( matrix ); - - return [ translation, rotation, scale ]; - - }, - - extractPosition: function ( m ) { - - var te = this.elements; - var me = m.elements; - - te[12] = me[12]; - te[13] = me[13]; - te[14] = me[14]; - - return this; - - }, - - extractRotation: function ( m ) { - - var te = this.elements; - var me = m.elements; - - var vector = THREE.Matrix4.__v1; - - var scaleX = 1 / vector.set( me[0], me[1], me[2] ).length(); - var scaleY = 1 / vector.set( me[4], me[5], me[6] ).length(); - var scaleZ = 1 / vector.set( me[8], me[9], me[10] ).length(); - - te[0] = me[0] * scaleX; - te[1] = me[1] * scaleX; - te[2] = me[2] * scaleX; - - te[4] = me[4] * scaleY; - te[5] = me[5] * scaleY; - te[6] = me[6] * scaleY; - - te[8] = me[8] * scaleZ; - te[9] = me[9] * scaleZ; - te[10] = me[10] * scaleZ; - - return this; - - }, - - // - - translate: function ( v ) { - - var te = this.elements; - var x = v.x, y = v.y, z = v.z; - - te[12] = te[0] * x + te[4] * y + te[8] * z + te[12]; - te[13] = te[1] * x + te[5] * y + te[9] * z + te[13]; - te[14] = te[2] * x + te[6] * y + te[10] * z + te[14]; - te[15] = te[3] * x + te[7] * y + te[11] * z + te[15]; - - return this; - - }, - - rotateX: function ( angle ) { - - var te = this.elements; - var m12 = te[4]; - var m22 = te[5]; - var m32 = te[6]; - var m42 = te[7]; - var m13 = te[8]; - var m23 = te[9]; - var m33 = te[10]; - var m43 = te[11]; - var c = Math.cos( angle ); - var s = Math.sin( angle ); - - te[4] = c * m12 + s * m13; - te[5] = c * m22 + s * m23; - te[6] = c * m32 + s * m33; - te[7] = c * m42 + s * m43; - - te[8] = c * m13 - s * m12; - te[9] = c * m23 - s * m22; - te[10] = c * m33 - s * m32; - te[11] = c * m43 - s * m42; - - return this; - - }, - - rotateY: function ( angle ) { - - var te = this.elements; - var m11 = te[0]; - var m21 = te[1]; - var m31 = te[2]; - var m41 = te[3]; - var m13 = te[8]; - var m23 = te[9]; - var m33 = te[10]; - var m43 = te[11]; - var c = Math.cos( angle ); - var s = Math.sin( angle ); - - te[0] = c * m11 - s * m13; - te[1] = c * m21 - s * m23; - te[2] = c * m31 - s * m33; - te[3] = c * m41 - s * m43; - - te[8] = c * m13 + s * m11; - te[9] = c * m23 + s * m21; - te[10] = c * m33 + s * m31; - te[11] = c * m43 + s * m41; - - return this; - - }, - - rotateZ: function ( angle ) { - - var te = this.elements; - var m11 = te[0]; - var m21 = te[1]; - var m31 = te[2]; - var m41 = te[3]; - var m12 = te[4]; - var m22 = te[5]; - var m32 = te[6]; - var m42 = te[7]; - var c = Math.cos( angle ); - var s = Math.sin( angle ); - - te[0] = c * m11 + s * m12; - te[1] = c * m21 + s * m22; - te[2] = c * m31 + s * m32; - te[3] = c * m41 + s * m42; - - te[4] = c * m12 - s * m11; - te[5] = c * m22 - s * m21; - te[6] = c * m32 - s * m31; - te[7] = c * m42 - s * m41; - - return this; - - }, - - rotateByAxis: function ( axis, angle ) { - - var te = this.elements; - - // optimize by checking axis - - if ( axis.x === 1 && axis.y === 0 && axis.z === 0 ) { - - return this.rotateX( angle ); - - } else if ( axis.x === 0 && axis.y === 1 && axis.z === 0 ) { - - return this.rotateY( angle ); - - } else if ( axis.x === 0 && axis.y === 0 && axis.z === 1 ) { - - return this.rotateZ( angle ); - - } - - var x = axis.x, y = axis.y, z = axis.z; - var n = Math.sqrt(x * x + y * y + z * z); - - x /= n; - y /= n; - z /= n; - - var xx = x * x, yy = y * y, zz = z * z; - var c = Math.cos( angle ); - var s = Math.sin( angle ); - var oneMinusCosine = 1 - c; - var xy = x * y * oneMinusCosine; - var xz = x * z * oneMinusCosine; - var yz = y * z * oneMinusCosine; - var xs = x * s; - var ys = y * s; - var zs = z * s; - - var r11 = xx + (1 - xx) * c; - var r21 = xy + zs; - var r31 = xz - ys; - var r12 = xy - zs; - var r22 = yy + (1 - yy) * c; - var r32 = yz + xs; - var r13 = xz + ys; - var r23 = yz - xs; - var r33 = zz + (1 - zz) * c; - - var m11 = te[0], m21 = te[1], m31 = te[2], m41 = te[3]; - var m12 = te[4], m22 = te[5], m32 = te[6], m42 = te[7]; - var m13 = te[8], m23 = te[9], m33 = te[10], m43 = te[11]; - var m14 = te[12], m24 = te[13], m34 = te[14], m44 = te[15]; - - te[0] = r11 * m11 + r21 * m12 + r31 * m13; - te[1] = r11 * m21 + r21 * m22 + r31 * m23; - te[2] = r11 * m31 + r21 * m32 + r31 * m33; - te[3] = r11 * m41 + r21 * m42 + r31 * m43; - - te[4] = r12 * m11 + r22 * m12 + r32 * m13; - te[5] = r12 * m21 + r22 * m22 + r32 * m23; - te[6] = r12 * m31 + r22 * m32 + r32 * m33; - te[7] = r12 * m41 + r22 * m42 + r32 * m43; - - te[8] = r13 * m11 + r23 * m12 + r33 * m13; - te[9] = r13 * m21 + r23 * m22 + r33 * m23; - te[10] = r13 * m31 + r23 * m32 + r33 * m33; - te[11] = r13 * m41 + r23 * m42 + r33 * m43; - - return this; - - }, - - scale: function ( v ) { - - var te = this.elements; - var x = v.x, y = v.y, z = v.z; - - te[0] *= x; te[4] *= y; te[8] *= z; - te[1] *= x; te[5] *= y; te[9] *= z; - te[2] *= x; te[6] *= y; te[10] *= z; - te[3] *= x; te[7] *= y; te[11] *= z; - - return this; - - }, - - getMaxScaleOnAxis: function () { - - var te = this.elements; - - var scaleXSq = te[0] * te[0] + te[1] * te[1] + te[2] * te[2]; - var scaleYSq = te[4] * te[4] + te[5] * te[5] + te[6] * te[6]; - var scaleZSq = te[8] * te[8] + te[9] * te[9] + te[10] * te[10]; - - return Math.sqrt( Math.max( scaleXSq, Math.max( scaleYSq, scaleZSq ) ) ); - - }, - - // - - makeTranslation: function ( x, y, z ) { - - this.set( - - 1, 0, 0, x, - 0, 1, 0, y, - 0, 0, 1, z, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeRotationX: function ( theta ) { - - var c = Math.cos( theta ), s = Math.sin( theta ); - - this.set( - - 1, 0, 0, 0, - 0, c, -s, 0, - 0, s, c, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeRotationY: function ( theta ) { - - var c = Math.cos( theta ), s = Math.sin( theta ); - - this.set( - - c, 0, s, 0, - 0, 1, 0, 0, - -s, 0, c, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeRotationZ: function ( theta ) { - - var c = Math.cos( theta ), s = Math.sin( theta ); - - this.set( - - c, -s, 0, 0, - s, c, 0, 0, - 0, 0, 1, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeRotationAxis: function ( axis, angle ) { - - // Based on http://www.gamedev.net/reference/articles/article1199.asp - - var c = Math.cos( angle ); - var s = Math.sin( angle ); - var t = 1 - c; - var x = axis.x, y = axis.y, z = axis.z; - var tx = t * x, ty = t * y; - - this.set( - - tx * x + c, tx * y - s * z, tx * z + s * y, 0, - tx * y + s * z, ty * y + c, ty * z - s * x, 0, - tx * z - s * y, ty * z + s * x, t * z * z + c, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeScale: function ( x, y, z ) { - - this.set( - - x, 0, 0, 0, - 0, y, 0, 0, - 0, 0, z, 0, - 0, 0, 0, 1 - - ); - - return this; - - }, - - makeFrustum: function ( left, right, bottom, top, near, far ) { - - var te = this.elements; - var x = 2 * near / ( right - left ); - var y = 2 * near / ( top - bottom ); - - var a = ( right + left ) / ( right - left ); - var b = ( top + bottom ) / ( top - bottom ); - var c = - ( far + near ) / ( far - near ); - var d = - 2 * far * near / ( far - near ); - - te[0] = x; te[4] = 0; te[8] = a; te[12] = 0; - te[1] = 0; te[5] = y; te[9] = b; te[13] = 0; - te[2] = 0; te[6] = 0; te[10] = c; te[14] = d; - te[3] = 0; te[7] = 0; te[11] = - 1; te[15] = 0; - - return this; - - }, - - makePerspective: function ( fov, aspect, near, far ) { - - var ymax = near * Math.tan( fov * Math.PI / 360 ); - var ymin = - ymax; - var xmin = ymin * aspect; - var xmax = ymax * aspect; - - return this.makeFrustum( xmin, xmax, ymin, ymax, near, far ); - - }, - - makeOrthographic: function ( left, right, top, bottom, near, far ) { - - var te = this.elements; - var w = right - left; - var h = top - bottom; - var p = far - near; - - var x = ( right + left ) / w; - var y = ( top + bottom ) / h; - var z = ( far + near ) / p; - - te[0] = 2 / w; te[4] = 0; te[8] = 0; te[12] = -x; - te[1] = 0; te[5] = 2 / h; te[9] = 0; te[13] = -y; - te[2] = 0; te[6] = 0; te[10] = -2 / p; te[14] = -z; - te[3] = 0; te[7] = 0; te[11] = 0; te[15] = 1; - - return this; - - }, - - - clone: function () { - - var te = this.elements; - - return new THREE.Matrix4( - - te[0], te[4], te[8], te[12], - te[1], te[5], te[9], te[13], - te[2], te[6], te[10], te[14], - te[3], te[7], te[11], te[15] - - ); - - } - -}; - -THREE.Matrix4.__v1 = new THREE.Vector3(); -THREE.Matrix4.__v2 = new THREE.Vector3(); -THREE.Matrix4.__v3 = new THREE.Vector3(); - -THREE.Matrix4.__m1 = new THREE.Matrix4(); -THREE.Matrix4.__m2 = new THREE.Matrix4(); -/** - * @author mr.doob / http://mrdoob.com/ - * @author mikael emtinger / http://gomo.se/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Object3D = function () { - - this.id = THREE.Object3DCount ++; - - this.name = ''; - - this.parent = undefined; - this.children = []; - - this.up = new THREE.Vector3( 0, 1, 0 ); - - this.position = new THREE.Vector3(); - this.rotation = new THREE.Vector3(); - this.eulerOrder = 'XYZ'; - this.scale = new THREE.Vector3( 1, 1, 1 ); - - this.doubleSided = false; - this.flipSided = false; - - this.renderDepth = null; - - this.rotationAutoUpdate = true; - - this.matrix = new THREE.Matrix4(); - this.matrixWorld = new THREE.Matrix4(); - this.matrixRotationWorld = new THREE.Matrix4(); - - this.matrixAutoUpdate = true; - this.matrixWorldNeedsUpdate = true; - - this.quaternion = new THREE.Quaternion(); - this.useQuaternion = false; - - this.boundRadius = 0.0; - this.boundRadiusScale = 1.0; - - this.visible = true; - - this.castShadow = false; - this.receiveShadow = false; - - this.frustumCulled = true; - - this._vector = new THREE.Vector3(); - -}; - - -THREE.Object3D.prototype = { - - constructor: THREE.Object3D, - - applyMatrix: function ( matrix ) { - - this.matrix.multiply( matrix, this.matrix ); - - this.scale.getScaleFromMatrix( this.matrix ); - this.rotation.getRotationFromMatrix( this.matrix, this.scale ); - this.position.getPositionFromMatrix( this.matrix ); - - }, - - translate: function ( distance, axis ) { - - this.matrix.rotateAxis( axis ); - this.position.addSelf( axis.multiplyScalar( distance ) ); - - }, - - translateX: function ( distance ) { - - this.translate( distance, this._vector.set( 1, 0, 0 ) ); - - }, - - translateY: function ( distance ) { - - this.translate( distance, this._vector.set( 0, 1, 0 ) ); - - }, - - translateZ: function ( distance ) { - - this.translate( distance, this._vector.set( 0, 0, 1 ) ); - - }, - - lookAt: function ( vector ) { - - // TODO: Add hierarchy support. - - this.matrix.lookAt( vector, this.position, this.up ); - - if ( this.rotationAutoUpdate ) { - - this.rotation.getRotationFromMatrix( this.matrix ); - - } - - }, - - add: function ( object ) { - - if ( object === this ) { - - console.warn( 'THREE.Object3D.add: An object can\'t be added as a child of itself.' ); - return; - - } - - if ( object instanceof THREE.Object3D ) { // && this.children.indexOf( object ) === - 1 - - if ( object.parent !== undefined ) { - - object.parent.remove( object ); - - } - - object.parent = this; - this.children.push( object ); - - // add to scene - - var scene = this; - - while ( scene.parent !== undefined ) { - - scene = scene.parent; - - } - - if ( scene !== undefined && scene instanceof THREE.Scene ) { - - scene.__addObject( object ); - - } - - } - - }, - - remove: function ( object ) { - - var index = this.children.indexOf( object ); - - if ( index !== - 1 ) { - - object.parent = undefined; - this.children.splice( index, 1 ); - - // remove from scene - - var scene = this; - - while ( scene.parent !== undefined ) { - - scene = scene.parent; - - } - - if ( scene !== undefined && scene instanceof THREE.Scene ) { - - scene.__removeObject( object ); - - } - - } - - }, - - getChildByName: function ( name, recursive ) { - - var c, cl, child; - - for ( c = 0, cl = this.children.length; c < cl; c ++ ) { - - child = this.children[ c ]; - - if ( child.name === name ) { - - return child; - - } - - if ( recursive ) { - - child = child.getChildByName( name, recursive ); - - if ( child !== undefined ) { - - return child; - - } - - } - - } - - return undefined; - - }, - - updateMatrix: function () { - - this.matrix.setPosition( this.position ); - - if ( this.useQuaternion ) { - - this.matrix.setRotationFromQuaternion( this.quaternion ); - - } else { - - this.matrix.setRotationFromEuler( this.rotation, this.eulerOrder ); - - } - - if ( this.scale.x !== 1 || this.scale.y !== 1 || this.scale.z !== 1 ) { - - this.matrix.scale( this.scale ); - this.boundRadiusScale = Math.max( this.scale.x, Math.max( this.scale.y, this.scale.z ) ); - - } - - this.matrixWorldNeedsUpdate = true; - - }, - - updateMatrixWorld: function ( force ) { - - this.matrixAutoUpdate && this.updateMatrix(); - - // update matrixWorld - - if ( this.matrixWorldNeedsUpdate || force ) { - - if ( this.parent ) { - - this.matrixWorld.multiply( this.parent.matrixWorld, this.matrix ); - - } else { - - this.matrixWorld.copy( this.matrix ); - - } - - this.matrixWorldNeedsUpdate = false; - - force = true; - - } - - // update children - - for ( var i = 0, l = this.children.length; i < l; i ++ ) { - - this.children[ i ].updateMatrixWorld( force ); - - } - - } - -}; - -THREE.Object3DCount = 0; -/** - * @author mr.doob / http://mrdoob.com/ - * @author supereggbert / http://www.paulbrunt.co.uk/ - * @author julianwa / https://github.com/julianwa - */ - -THREE.Projector = function() { - - var _object, _objectCount, _objectPool = [], - _vertex, _vertexCount, _vertexPool = [], - _face, _face3Count, _face3Pool = [], _face4Count, _face4Pool = [], - _line, _lineCount, _linePool = [], - _particle, _particleCount, _particlePool = [], - - _renderData = { objects: [], sprites: [], lights: [], elements: [] }, - - _vector3 = new THREE.Vector3(), - _vector4 = new THREE.Vector4(), - - _projScreenMatrix = new THREE.Matrix4(), - _projScreenobjectMatrixWorld = new THREE.Matrix4(), - - _frustum = new THREE.Frustum(), - - _clippedVertex1PositionScreen = new THREE.Vector4(), - _clippedVertex2PositionScreen = new THREE.Vector4(), - - _face3VertexNormals; - - this.projectVector = function ( vector, camera ) { - - camera.matrixWorldInverse.getInverse( camera.matrixWorld ); - - _projScreenMatrix.multiply( camera.projectionMatrix, camera.matrixWorldInverse ); - _projScreenMatrix.multiplyVector3( vector ); - - return vector; - - }; - - this.unprojectVector = function ( vector, camera ) { - - camera.projectionMatrixInverse.getInverse( camera.projectionMatrix ); - - _projScreenMatrix.multiply( camera.matrixWorld, camera.projectionMatrixInverse ); - _projScreenMatrix.multiplyVector3( vector ); - - return vector; - - }; - - this.pickingRay = function ( vector, camera ) { - - var end, ray, t; - - // set two vectors with opposing z values - vector.z = -1.0; - end = new THREE.Vector3( vector.x, vector.y, 1.0 ); - - this.unprojectVector( vector, camera ); - this.unprojectVector( end, camera ); - - // find direction from vector to end - end.subSelf( vector ).normalize(); - - return new THREE.Ray( vector, end ); - - }; - - this.projectGraph = function ( root, sort ) { - - _objectCount = 0; - - _renderData.objects.length = 0; - _renderData.sprites.length = 0; - _renderData.lights.length = 0; - - var projectObject = function ( object ) { - - if ( object.visible === false ) return; - - if ( ( object instanceof THREE.Mesh || object instanceof THREE.Line ) && - ( object.frustumCulled === false || _frustum.contains( object ) ) ) { - - _vector3.copy( object.matrixWorld.getPosition() ); - _projScreenMatrix.multiplyVector3( _vector3 ); - - _object = getNextObjectInPool(); - _object.object = object; - _object.z = _vector3.z; - - _renderData.objects.push( _object ); - - }/* else if ( object instanceof THREE.Sprite || object instanceof THREE.Particle ) { - - _vector3.copy( object.matrixWorld.getPosition() ); - _projScreenMatrix.multiplyVector3( _vector3 ); - - _object = getNextObjectInPool(); - _object.object = object; - _object.z = _vector3.z; - - _renderData.sprites.push( _object ); - - }*/ else if ( object instanceof THREE.Light ) { - - _renderData.lights.push( object ); - - } - - for ( var c = 0, cl = object.children.length; c < cl; c ++ ) { - - projectObject( object.children[ c ] ); - - } - - }; - - projectObject( root ); - - sort && _renderData.objects.sort( painterSort ); - - return _renderData; - - }; - - this.projectScene = function ( scene, camera, sort ) { - - var near = camera.near, far = camera.far, visible = false, - o, ol, v, vl, f, fl, n, nl, c, cl, u, ul, object, - objectMatrixWorld, objectMatrixWorldRotation, - geometry, geometryMaterials, vertices, vertex, vertexPositionScreen, - faces, face, faceVertexNormals, normal, faceVertexUvs, uvs, - v1, v2, v3, v4; - - _face3Count = 0; - _face4Count = 0; - _lineCount = 0; - _particleCount = 0; - - _renderData.elements.length = 0; - - if ( camera.parent === undefined ) { - - console.warn( 'DEPRECATED: Camera hasn\'t been added to a Scene. Adding it...' ); - scene.add( camera ); - - } - - scene.updateMatrixWorld(); - - camera.matrixWorldInverse.getInverse( camera.matrixWorld ); - - _projScreenMatrix.multiply( camera.projectionMatrix, camera.matrixWorldInverse ); - - _frustum.setFromMatrix( _projScreenMatrix ); - - _renderData = this.projectGraph( scene, false ); - - for ( o = 0, ol = _renderData.objects.length; o < ol; o++ ) { - - object = _renderData.objects[ o ].object; - - objectMatrixWorld = object.matrixWorld; - - _vertexCount = 0; - - if ( object instanceof THREE.Mesh ) { - - geometry = object.geometry; - geometryMaterials = object.geometry.materials; - vertices = geometry.vertices; - faces = geometry.faces; - faceVertexUvs = geometry.faceVertexUvs; - - objectMatrixWorldRotation = object.matrixRotationWorld.extractRotation( objectMatrixWorld ); - - for ( v = 0, vl = vertices.length; v < vl; v ++ ) { - - _vertex = getNextVertexInPool(); - _vertex.positionWorld.copy( vertices[ v ] ); - - objectMatrixWorld.multiplyVector3( _vertex.positionWorld ); - - _vertex.positionScreen.copy( _vertex.positionWorld ); - _projScreenMatrix.multiplyVector4( _vertex.positionScreen ); - - _vertex.positionScreen.x /= _vertex.positionScreen.w; - _vertex.positionScreen.y /= _vertex.positionScreen.w; - - _vertex.visible = _vertex.positionScreen.z > near && _vertex.positionScreen.z < far; - - } - - for ( f = 0, fl = faces.length; f < fl; f ++ ) { - - face = faces[ f ]; - - if ( face instanceof THREE.Face3 ) { - - v1 = _vertexPool[ face.a ]; - v2 = _vertexPool[ face.b ]; - v3 = _vertexPool[ face.c ]; - - if ( v1.visible && v2.visible && v3.visible ) { - - visible = ( ( v3.positionScreen.x - v1.positionScreen.x ) * ( v2.positionScreen.y - v1.positionScreen.y ) - - ( v3.positionScreen.y - v1.positionScreen.y ) * ( v2.positionScreen.x - v1.positionScreen.x ) ) < 0; - - if ( object.doubleSided || visible != object.flipSided ) { - - _face = getNextFace3InPool(); - - _face.v1.copy( v1 ); - _face.v2.copy( v2 ); - _face.v3.copy( v3 ); - - } else { - - continue; - - } - - } else { - - continue; - - } - - } else if ( face instanceof THREE.Face4 ) { - - v1 = _vertexPool[ face.a ]; - v2 = _vertexPool[ face.b ]; - v3 = _vertexPool[ face.c ]; - v4 = _vertexPool[ face.d ]; - - if ( v1.visible && v2.visible && v3.visible && v4.visible ) { - - visible = ( v4.positionScreen.x - v1.positionScreen.x ) * ( v2.positionScreen.y - v1.positionScreen.y ) - - ( v4.positionScreen.y - v1.positionScreen.y ) * ( v2.positionScreen.x - v1.positionScreen.x ) < 0 || - ( v2.positionScreen.x - v3.positionScreen.x ) * ( v4.positionScreen.y - v3.positionScreen.y ) - - ( v2.positionScreen.y - v3.positionScreen.y ) * ( v4.positionScreen.x - v3.positionScreen.x ) < 0; - - - if ( object.doubleSided || visible != object.flipSided ) { - - _face = getNextFace4InPool(); - - _face.v1.copy( v1 ); - _face.v2.copy( v2 ); - _face.v3.copy( v3 ); - _face.v4.copy( v4 ); - - } else { - - continue; - - } - - } else { - - continue; - - } - - } - - _face.normalWorld.copy( face.normal ); - if ( !visible && ( object.flipSided || object.doubleSided ) ) _face.normalWorld.negate(); - objectMatrixWorldRotation.multiplyVector3( _face.normalWorld ); - - _face.centroidWorld.copy( face.centroid ); - objectMatrixWorld.multiplyVector3( _face.centroidWorld ); - - _face.centroidScreen.copy( _face.centroidWorld ); - _projScreenMatrix.multiplyVector3( _face.centroidScreen ); - - faceVertexNormals = face.vertexNormals; - - for ( n = 0, nl = faceVertexNormals.length; n < nl; n ++ ) { - - normal = _face.vertexNormalsWorld[ n ]; - normal.copy( faceVertexNormals[ n ] ); - if ( !visible && ( object.flipSided || object.doubleSided ) ) normal.negate(); - objectMatrixWorldRotation.multiplyVector3( normal ); - - } - - for ( c = 0, cl = faceVertexUvs.length; c < cl; c ++ ) { - - uvs = faceVertexUvs[ c ][ f ]; - - if ( !uvs ) continue; - - for ( u = 0, ul = uvs.length; u < ul; u ++ ) { - - _face.uvs[ c ][ u ] = uvs[ u ]; - - } - - } - - _face.material = object.material; - _face.faceMaterial = face.materialIndex !== null ? geometryMaterials[ face.materialIndex ] : null; - - _face.z = _face.centroidScreen.z; - - _renderData.elements.push( _face ); - - } - - } else if ( object instanceof THREE.Line ) { - - _projScreenobjectMatrixWorld.multiply( _projScreenMatrix, objectMatrixWorld ); - - vertices = object.geometry.vertices; - - v1 = getNextVertexInPool(); - v1.positionScreen.copy( vertices[ 0 ] ); - _projScreenobjectMatrixWorld.multiplyVector4( v1.positionScreen ); - - // Handle LineStrip and LinePieces - var step = object.type === THREE.LinePieces ? 2 : 1; - - for ( v = 1, vl = vertices.length; v < vl; v ++ ) { - - v1 = getNextVertexInPool(); - v1.positionScreen.copy( vertices[ v ] ); - _projScreenobjectMatrixWorld.multiplyVector4( v1.positionScreen ); - - if ( ( v + 1 ) % step > 0 ) continue; - - v2 = _vertexPool[ _vertexCount - 2 ]; - - _clippedVertex1PositionScreen.copy( v1.positionScreen ); - _clippedVertex2PositionScreen.copy( v2.positionScreen ); - - if ( clipLine( _clippedVertex1PositionScreen, _clippedVertex2PositionScreen ) ) { - - // Perform the perspective divide - _clippedVertex1PositionScreen.multiplyScalar( 1 / _clippedVertex1PositionScreen.w ); - _clippedVertex2PositionScreen.multiplyScalar( 1 / _clippedVertex2PositionScreen.w ); - - _line = getNextLineInPool(); - _line.v1.positionScreen.copy( _clippedVertex1PositionScreen ); - _line.v2.positionScreen.copy( _clippedVertex2PositionScreen ); - - _line.z = Math.max( _clippedVertex1PositionScreen.z, _clippedVertex2PositionScreen.z ); - - _line.material = object.material; - - _renderData.elements.push( _line ); - - } - - } - - } - - } - - for ( o = 0, ol = _renderData.sprites.length; o < ol; o++ ) { - - object = _renderData.sprites[ o ].object; - - objectMatrixWorld = object.matrixWorld; - - if ( object instanceof THREE.Particle ) { - - _vector4.set( objectMatrixWorld.elements[12], objectMatrixWorld.elements[13], objectMatrixWorld.elements[14], 1 ); - _projScreenMatrix.multiplyVector4( _vector4 ); - - _vector4.z /= _vector4.w; - - if ( _vector4.z > 0 && _vector4.z < 1 ) { - - _particle = getNextParticleInPool(); - _particle.x = _vector4.x / _vector4.w; - _particle.y = _vector4.y / _vector4.w; - _particle.z = _vector4.z; - - _particle.rotation = object.rotation.z; - - _particle.scale.x = object.scale.x * Math.abs( _particle.x - ( _vector4.x + camera.projectionMatrix.elements[0] ) / ( _vector4.w + camera.projectionMatrix.elements[12] ) ); - _particle.scale.y = object.scale.y * Math.abs( _particle.y - ( _vector4.y + camera.projectionMatrix.elements[5] ) / ( _vector4.w + camera.projectionMatrix.elements[13] ) ); - - _particle.material = object.material; - - _renderData.elements.push( _particle ); - - } - - } - - } - - sort && _renderData.elements.sort( painterSort ); - - return _renderData; - - }; - - // Pools - - function getNextObjectInPool() { - - var object = _objectPool[ _objectCount ] = _objectPool[ _objectCount ] || new THREE.RenderableObject(); - - _objectCount ++; - - return object; - - } - - function getNextVertexInPool() { - - var vertex = _vertexPool[ _vertexCount ] = _vertexPool[ _vertexCount ] || new THREE.RenderableVertex(); - - _vertexCount ++; - - return vertex; - - } - - function getNextFace3InPool() { - - var face = _face3Pool[ _face3Count ] = _face3Pool[ _face3Count ] || new THREE.RenderableFace3(); - - _face3Count ++; - - return face; - - } - - function getNextFace4InPool() { - - var face = _face4Pool[ _face4Count ] = _face4Pool[ _face4Count ] || new THREE.RenderableFace4(); - - _face4Count ++; - - return face; - - } - - function getNextLineInPool() { - - var line = _linePool[ _lineCount ] = _linePool[ _lineCount ] || new THREE.RenderableLine(); - - _lineCount ++; - - return line; - - } - - function getNextParticleInPool() { - - var particle = _particlePool[ _particleCount ] = _particlePool[ _particleCount ] || new THREE.RenderableParticle(); - _particleCount ++; - return particle; - - } - - // - - function painterSort( a, b ) { - - return b.z - a.z; - - } - - function clipLine( s1, s2 ) { - - var alpha1 = 0, alpha2 = 1, - - // Calculate the boundary coordinate of each vertex for the near and far clip planes, - // Z = -1 and Z = +1, respectively. - bc1near = s1.z + s1.w, - bc2near = s2.z + s2.w, - bc1far = - s1.z + s1.w, - bc2far = - s2.z + s2.w; - - if ( bc1near >= 0 && bc2near >= 0 && bc1far >= 0 && bc2far >= 0 ) { - - // Both vertices lie entirely within all clip planes. - return true; - - } else if ( ( bc1near < 0 && bc2near < 0) || (bc1far < 0 && bc2far < 0 ) ) { - - // Both vertices lie entirely outside one of the clip planes. - return false; - - } else { - - // The line segment spans at least one clip plane. - - if ( bc1near < 0 ) { - - // v1 lies outside the near plane, v2 inside - alpha1 = Math.max( alpha1, bc1near / ( bc1near - bc2near ) ); - - } else if ( bc2near < 0 ) { - - // v2 lies outside the near plane, v1 inside - alpha2 = Math.min( alpha2, bc1near / ( bc1near - bc2near ) ); - - } - - if ( bc1far < 0 ) { - - // v1 lies outside the far plane, v2 inside - alpha1 = Math.max( alpha1, bc1far / ( bc1far - bc2far ) ); - - } else if ( bc2far < 0 ) { - - // v2 lies outside the far plane, v2 inside - alpha2 = Math.min( alpha2, bc1far / ( bc1far - bc2far ) ); - - } - - if ( alpha2 < alpha1 ) { - - // The line segment spans two boundaries, but is outside both of them. - // (This can't happen when we're only clipping against just near/far but good - // to leave the check here for future usage if other clip planes are added.) - return false; - - } else { - - // Update the s1 and s2 vertices to match the clipped line segment. - s1.lerpSelf( s2, alpha1 ); - s2.lerpSelf( s1, 1 - alpha2 ); - - return true; - - } - - } - - } - -}; -/** - * @author mikael emtinger / http://gomo.se/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Quaternion = function( x, y, z, w ) { - - this.x = x || 0; - this.y = y || 0; - this.z = z || 0; - this.w = ( w !== undefined ) ? w : 1; - -}; - -THREE.Quaternion.prototype = { - - constructor: THREE.Quaternion, - - set: function ( x, y, z, w ) { - - this.x = x; - this.y = y; - this.z = z; - this.w = w; - - return this; - - }, - - copy: function ( q ) { - - this.x = q.x; - this.y = q.y; - this.z = q.z; - this.w = q.w; - - return this; - - }, - - setFromEuler: function ( vector ) { - - var c = Math.PI / 360, // 0.5 * Math.PI / 360, // 0.5 is an optimization - x = vector.x * c, - y = vector.y * c, - z = vector.z * c, - - c1 = Math.cos( y ), - s1 = Math.sin( y ), - c2 = Math.cos( -z ), - s2 = Math.sin( -z ), - c3 = Math.cos( x ), - s3 = Math.sin( x ), - - c1c2 = c1 * c2, - s1s2 = s1 * s2; - - this.w = c1c2 * c3 - s1s2 * s3; - this.x = c1c2 * s3 + s1s2 * c3; - this.y = s1 * c2 * c3 + c1 * s2 * s3; - this.z = c1 * s2 * c3 - s1 * c2 * s3; - - return this; - - }, - - setFromAxisAngle: function ( axis, angle ) { - - // from http://www.euclideanspace.com/maths/geometry/rotations/conversions/angleToQuaternion/index.htm - // axis have to be normalized - - var halfAngle = angle / 2, - s = Math.sin( halfAngle ); - - this.x = axis.x * s; - this.y = axis.y * s; - this.z = axis.z * s; - this.w = Math.cos( halfAngle ); - - return this; - - }, - - setFromRotationMatrix: function ( m ) { - - // Adapted from: http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToQuaternion/index.htm - - function copySign( a, b ) { - - return b < 0 ? -Math.abs( a ) : Math.abs( a ); - - } - - var absQ = Math.pow( m.determinant(), 1.0 / 3.0 ); - this.w = Math.sqrt( Math.max( 0, absQ + m.elements[0] + m.elements[5] + m.elements[10] ) ) / 2; - this.x = Math.sqrt( Math.max( 0, absQ + m.elements[0] - m.elements[5] - m.elements[10] ) ) / 2; - this.y = Math.sqrt( Math.max( 0, absQ - m.elements[0] + m.elements[5] - m.elements[10] ) ) / 2; - this.z = Math.sqrt( Math.max( 0, absQ - m.elements[0] - m.elements[5] + m.elements[10] ) ) / 2; - this.x = copySign( this.x, ( m.elements[6] - m.elements[9] ) ); - this.y = copySign( this.y, ( m.elements[8] - m.elements[2] ) ); - this.z = copySign( this.z, ( m.elements[1] - m.elements[4] ) ); - this.normalize(); - - return this; - - }, - - calculateW : function () { - - this.w = - Math.sqrt( Math.abs( 1.0 - this.x * this.x - this.y * this.y - this.z * this.z ) ); - - return this; - - }, - - inverse: function () { - - this.x *= -1; - this.y *= -1; - this.z *= -1; - - return this; - - }, - - length: function () { - - return Math.sqrt( this.x * this.x + this.y * this.y + this.z * this.z + this.w * this.w ); - - }, - - normalize: function () { - - var l = Math.sqrt( this.x * this.x + this.y * this.y + this.z * this.z + this.w * this.w ); - - if ( l === 0 ) { - - this.x = 0; - this.y = 0; - this.z = 0; - this.w = 0; - - } else { - - l = 1 / l; - - this.x = this.x * l; - this.y = this.y * l; - this.z = this.z * l; - this.w = this.w * l; - - } - - return this; - - }, - - multiply: function ( a, b ) { - - // from http://www.euclideanspace.com/maths/algebra/realNormedAlgebra/quaternions/code/index.htm - - this.x = a.x * b.w + a.y * b.z - a.z * b.y + a.w * b.x; - this.y = -a.x * b.z + a.y * b.w + a.z * b.x + a.w * b.y; - this.z = a.x * b.y - a.y * b.x + a.z * b.w + a.w * b.z; - this.w = -a.x * b.x - a.y * b.y - a.z * b.z + a.w * b.w; - - return this; - - }, - - multiplySelf: function ( b ) { - - var qax = this.x, qay = this.y, qaz = this.z, qaw = this.w, - qbx = b.x, qby = b.y, qbz = b.z, qbw = b.w; - - this.x = qax * qbw + qaw * qbx + qay * qbz - qaz * qby; - this.y = qay * qbw + qaw * qby + qaz * qbx - qax * qbz; - this.z = qaz * qbw + qaw * qbz + qax * qby - qay * qbx; - this.w = qaw * qbw - qax * qbx - qay * qby - qaz * qbz; - - return this; - - }, - - multiplyVector3: function ( vector, dest ) { - - if ( !dest ) { dest = vector; } - - var x = vector.x, y = vector.y, z = vector.z, - qx = this.x, qy = this.y, qz = this.z, qw = this.w; - - // calculate quat * vector - - var ix = qw * x + qy * z - qz * y, - iy = qw * y + qz * x - qx * z, - iz = qw * z + qx * y - qy * x, - iw = -qx * x - qy * y - qz * z; - - // calculate result * inverse quat - - dest.x = ix * qw + iw * -qx + iy * -qz - iz * -qy; - dest.y = iy * qw + iw * -qy + iz * -qx - ix * -qz; - dest.z = iz * qw + iw * -qz + ix * -qy - iy * -qx; - - return dest; - - }, - - clone: function () { - - return new THREE.Quaternion( this.x, this.y, this.z, this.w ); - - } - -} - -THREE.Quaternion.slerp = function ( qa, qb, qm, t ) { - - // http://www.euclideanspace.com/maths/algebra/realNormedAlgebra/quaternions/slerp/ - - var cosHalfTheta = qa.w * qb.w + qa.x * qb.x + qa.y * qb.y + qa.z * qb.z; - - if (cosHalfTheta < 0) { - qm.w = -qb.w; qm.x = -qb.x; qm.y = -qb.y; qm.z = -qb.z; - cosHalfTheta = -cosHalfTheta; - } else { - qm.copy(qb); - } - - if ( Math.abs( cosHalfTheta ) >= 1.0 ) { - - qm.w = qa.w; qm.x = qa.x; qm.y = qa.y; qm.z = qa.z; - return qm; - - } - - var halfTheta = Math.acos( cosHalfTheta ), - sinHalfTheta = Math.sqrt( 1.0 - cosHalfTheta * cosHalfTheta ); - - if ( Math.abs( sinHalfTheta ) < 0.001 ) { - - qm.w = 0.5 * ( qa.w + qb.w ); - qm.x = 0.5 * ( qa.x + qb.x ); - qm.y = 0.5 * ( qa.y + qb.y ); - qm.z = 0.5 * ( qa.z + qb.z ); - - return qm; - - } - - var ratioA = Math.sin( ( 1 - t ) * halfTheta ) / sinHalfTheta, - ratioB = Math.sin( t * halfTheta ) / sinHalfTheta; - - qm.w = ( qa.w * ratioA + qm.w * ratioB ); - qm.x = ( qa.x * ratioA + qm.x * ratioB ); - qm.y = ( qa.y * ratioA + qm.y * ratioB ); - qm.z = ( qa.z * ratioA + qm.z * ratioB ); - - return qm; - -} -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Vertex = function () { - - console.warn( 'THREE.Vertex has been DEPRECATED. Use THREE.Vector3 instead.') - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Face3 = function ( a, b, c, normal, color, materialIndex ) { - - this.a = a; - this.b = b; - this.c = c; - - this.normal = normal instanceof THREE.Vector3 ? normal : new THREE.Vector3(); - this.vertexNormals = normal instanceof Array ? normal : [ ]; - - this.color = color instanceof THREE.Color ? color : new THREE.Color(); - this.vertexColors = color instanceof Array ? color : []; - - this.vertexTangents = []; - - this.materialIndex = materialIndex; - - this.centroid = new THREE.Vector3(); - -}; - -THREE.Face3.prototype = { - - constructor: THREE.Face3, - - clone: function () { - - var face = new THREE.Face3( this.a, this.b, this.c ); - - face.normal.copy( this.normal ); - face.color.copy( this.color ); - face.centroid.copy( this.centroid ); - - face.materialIndex = this.materialIndex; - - var i, il; - for ( i = 0, il = this.vertexNormals.length; i < il; i ++ ) face.vertexNormals[ i ] = this.vertexNormals[ i ].clone(); - for ( i = 0, il = this.vertexColors.length; i < il; i ++ ) face.vertexColors[ i ] = this.vertexColors[ i ].clone(); - for ( i = 0, il = this.vertexTangents.length; i < il; i ++ ) face.vertexTangents[ i ] = this.vertexTangents[ i ].clone(); - - return face; - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Face4 = function ( a, b, c, d, normal, color, materialIndex ) { - - this.a = a; - this.b = b; - this.c = c; - this.d = d; - - this.normal = normal instanceof THREE.Vector3 ? normal : new THREE.Vector3(); - this.vertexNormals = normal instanceof Array ? normal : [ ]; - - this.color = color instanceof THREE.Color ? color : new THREE.Color(); - this.vertexColors = color instanceof Array ? color : []; - - this.vertexTangents = []; - - this.materialIndex = materialIndex; - - this.centroid = new THREE.Vector3(); - -}; - -THREE.Face4.prototype = { - - constructor: THREE.Face4, - - clone: function () { - - var face = new THREE.Face4( this.a, this.b, this.c, this.d ); - - face.normal.copy( this.normal ); - face.color.copy( this.color ); - face.centroid.copy( this.centroid ); - - face.materialIndex = this.materialIndex; - - var i, il; - for ( i = 0, il = this.vertexNormals.length; i < il; i ++ ) face.vertexNormals[ i ] = this.vertexNormals[ i ].clone(); - for ( i = 0, il = this.vertexColors.length; i < il; i ++ ) face.vertexColors[ i ] = this.vertexColors[ i ].clone(); - for ( i = 0, il = this.vertexTangents.length; i < il; i ++ ) face.vertexTangents[ i ] = this.vertexTangents[ i ].clone(); - - return face; - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.UV = function ( u, v ) { - - this.u = u || 0; - this.v = v || 0; - -}; - -THREE.UV.prototype = { - - constructor: THREE.UV, - - set: function ( u, v ) { - - this.u = u; - this.v = v; - - return this; - - }, - - copy: function ( uv ) { - - this.u = uv.u; - this.v = uv.v; - - return this; - - }, - - lerpSelf: function ( uv, alpha ) { - - this.u += ( uv.u - this.u ) * alpha; - this.v += ( uv.v - this.v ) * alpha; - - return this; - - }, - - clone: function () { - - return new THREE.UV( this.u, this.v ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author kile / http://kile.stravaganza.org/ - * @author alteredq / http://alteredqualia.com/ - * @author mikael emtinger / http://gomo.se/ - * @author zz85 / http://www.lab4games.net/zz85/blog - */ - -THREE.Geometry = function () { - - this.id = THREE.GeometryCount ++; - - this.vertices = []; - this.colors = []; // one-to-one vertex colors, used in ParticleSystem, Line and Ribbon - - this.materials = []; - - this.faces = []; - - this.faceUvs = [[]]; - this.faceVertexUvs = [[]]; - - this.morphTargets = []; - this.morphColors = []; - this.morphNormals = []; - - this.skinWeights = []; - this.skinIndices = []; - - this.boundingBox = null; - this.boundingSphere = null; - - this.hasTangents = false; - - this.dynamic = false; // unless set to true the *Arrays will be deleted once sent to a buffer. - -}; - -THREE.Geometry.prototype = { - - constructor : THREE.Geometry, - - applyMatrix: function ( matrix ) { - - var matrixRotation = new THREE.Matrix4(); - matrixRotation.extractRotation( matrix ); - - for ( var i = 0, il = this.vertices.length; i < il; i ++ ) { - - var vertex = this.vertices[ i ]; - - matrix.multiplyVector3( vertex ); - - } - - for ( var i = 0, il = this.faces.length; i < il; i ++ ) { - - var face = this.faces[ i ]; - - matrixRotation.multiplyVector3( face.normal ); - - for ( var j = 0, jl = face.vertexNormals.length; j < jl; j ++ ) { - - matrixRotation.multiplyVector3( face.vertexNormals[ j ] ); - - } - - matrix.multiplyVector3( face.centroid ); - - } - - }, - - computeCentroids: function () { - - var f, fl, face; - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - face.centroid.set( 0, 0, 0 ); - - if ( face instanceof THREE.Face3 ) { - - face.centroid.addSelf( this.vertices[ face.a ] ); - face.centroid.addSelf( this.vertices[ face.b ] ); - face.centroid.addSelf( this.vertices[ face.c ] ); - face.centroid.divideScalar( 3 ); - - } else if ( face instanceof THREE.Face4 ) { - - face.centroid.addSelf( this.vertices[ face.a ] ); - face.centroid.addSelf( this.vertices[ face.b ] ); - face.centroid.addSelf( this.vertices[ face.c ] ); - face.centroid.addSelf( this.vertices[ face.d ] ); - face.centroid.divideScalar( 4 ); - - } - - } - - }, - - computeFaceNormals: function () { - - var n, nl, v, vl, vertex, f, fl, face, vA, vB, vC, - cb = new THREE.Vector3(), ab = new THREE.Vector3(); - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - vA = this.vertices[ face.a ]; - vB = this.vertices[ face.b ]; - vC = this.vertices[ face.c ]; - - cb.sub( vC, vB ); - ab.sub( vA, vB ); - cb.crossSelf( ab ); - - if ( !cb.isZero() ) { - - cb.normalize(); - - } - - face.normal.copy( cb ); - - } - - }, - - computeVertexNormals: function () { - - var v, vl, f, fl, face, vertices; - - // create internal buffers for reuse when calling this method repeatedly - // (otherwise memory allocation / deallocation every frame is big resource hog) - - if ( this.__tmpVertices === undefined ) { - - this.__tmpVertices = new Array( this.vertices.length ); - vertices = this.__tmpVertices; - - for ( v = 0, vl = this.vertices.length; v < vl; v ++ ) { - - vertices[ v ] = new THREE.Vector3(); - - } - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - if ( face instanceof THREE.Face3 ) { - - face.vertexNormals = [ new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3() ]; - - } else if ( face instanceof THREE.Face4 ) { - - face.vertexNormals = [ new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3() ]; - - } - - } - - } else { - - vertices = this.__tmpVertices; - - for ( v = 0, vl = this.vertices.length; v < vl; v ++ ) { - - vertices[ v ].set( 0, 0, 0 ); - - } - - } - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - if ( face instanceof THREE.Face3 ) { - - vertices[ face.a ].addSelf( face.normal ); - vertices[ face.b ].addSelf( face.normal ); - vertices[ face.c ].addSelf( face.normal ); - - } else if ( face instanceof THREE.Face4 ) { - - vertices[ face.a ].addSelf( face.normal ); - vertices[ face.b ].addSelf( face.normal ); - vertices[ face.c ].addSelf( face.normal ); - vertices[ face.d ].addSelf( face.normal ); - - } - - } - - for ( v = 0, vl = this.vertices.length; v < vl; v ++ ) { - - vertices[ v ].normalize(); - - } - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - if ( face instanceof THREE.Face3 ) { - - face.vertexNormals[ 0 ].copy( vertices[ face.a ] ); - face.vertexNormals[ 1 ].copy( vertices[ face.b ] ); - face.vertexNormals[ 2 ].copy( vertices[ face.c ] ); - - } else if ( face instanceof THREE.Face4 ) { - - face.vertexNormals[ 0 ].copy( vertices[ face.a ] ); - face.vertexNormals[ 1 ].copy( vertices[ face.b ] ); - face.vertexNormals[ 2 ].copy( vertices[ face.c ] ); - face.vertexNormals[ 3 ].copy( vertices[ face.d ] ); - - } - - } - - }, - - computeMorphNormals: function () { - - var i, il, f, fl, face; - - // save original normals - // - create temp variables on first access - // otherwise just copy (for faster repeated calls) - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - if ( ! face.__originalFaceNormal ) { - - face.__originalFaceNormal = face.normal.clone(); - - } else { - - face.__originalFaceNormal.copy( face.normal ); - - } - - if ( ! face.__originalVertexNormals ) face.__originalVertexNormals = []; - - for ( i = 0, il = face.vertexNormals.length; i < il; i ++ ) { - - if ( ! face.__originalVertexNormals[ i ] ) { - - face.__originalVertexNormals[ i ] = face.vertexNormals[ i ].clone(); - - } else { - - face.__originalVertexNormals[ i ].copy( face.vertexNormals[ i ] ); - - } - - } - - } - - // use temp geometry to compute face and vertex normals for each morph - - var tmpGeo = new THREE.Geometry(); - tmpGeo.faces = this.faces; - - for ( i = 0, il = this.morphTargets.length; i < il; i ++ ) { - - // create on first access - - if ( ! this.morphNormals[ i ] ) { - - this.morphNormals[ i ] = {}; - this.morphNormals[ i ].faceNormals = []; - this.morphNormals[ i ].vertexNormals = []; - - var dstNormalsFace = this.morphNormals[ i ].faceNormals; - var dstNormalsVertex = this.morphNormals[ i ].vertexNormals; - - var faceNormal, vertexNormals; - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - faceNormal = new THREE.Vector3(); - - if ( face instanceof THREE.Face3 ) { - - vertexNormals = { a: new THREE.Vector3(), b: new THREE.Vector3(), c: new THREE.Vector3() }; - - } else { - - vertexNormals = { a: new THREE.Vector3(), b: new THREE.Vector3(), c: new THREE.Vector3(), d: new THREE.Vector3() }; - - } - - dstNormalsFace.push( faceNormal ); - dstNormalsVertex.push( vertexNormals ); - - } - - } - - var morphNormals = this.morphNormals[ i ]; - - // set vertices to morph target - - tmpGeo.vertices = this.morphTargets[ i ].vertices; - - // compute morph normals - - tmpGeo.computeFaceNormals(); - tmpGeo.computeVertexNormals(); - - // store morph normals - - var faceNormal, vertexNormals; - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - faceNormal = morphNormals.faceNormals[ f ]; - vertexNormals = morphNormals.vertexNormals[ f ]; - - faceNormal.copy( face.normal ); - - if ( face instanceof THREE.Face3 ) { - - vertexNormals.a.copy( face.vertexNormals[ 0 ] ); - vertexNormals.b.copy( face.vertexNormals[ 1 ] ); - vertexNormals.c.copy( face.vertexNormals[ 2 ] ); - - } else { - - vertexNormals.a.copy( face.vertexNormals[ 0 ] ); - vertexNormals.b.copy( face.vertexNormals[ 1 ] ); - vertexNormals.c.copy( face.vertexNormals[ 2 ] ); - vertexNormals.d.copy( face.vertexNormals[ 3 ] ); - - } - - } - - } - - // restore original normals - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - face.normal = face.__originalFaceNormal; - face.vertexNormals = face.__originalVertexNormals; - - } - - }, - - computeTangents: function () { - - // based on http://www.terathon.com/code/tangent.html - // tangents go to vertices - - var f, fl, v, vl, i, il, vertexIndex, - face, uv, vA, vB, vC, uvA, uvB, uvC, - x1, x2, y1, y2, z1, z2, - s1, s2, t1, t2, r, t, test, - tan1 = [], tan2 = [], - sdir = new THREE.Vector3(), tdir = new THREE.Vector3(), - tmp = new THREE.Vector3(), tmp2 = new THREE.Vector3(), - n = new THREE.Vector3(), w; - - for ( v = 0, vl = this.vertices.length; v < vl; v ++ ) { - - tan1[ v ] = new THREE.Vector3(); - tan2[ v ] = new THREE.Vector3(); - - } - - function handleTriangle( context, a, b, c, ua, ub, uc ) { - - vA = context.vertices[ a ]; - vB = context.vertices[ b ]; - vC = context.vertices[ c ]; - - uvA = uv[ ua ]; - uvB = uv[ ub ]; - uvC = uv[ uc ]; - - x1 = vB.x - vA.x; - x2 = vC.x - vA.x; - y1 = vB.y - vA.y; - y2 = vC.y - vA.y; - z1 = vB.z - vA.z; - z2 = vC.z - vA.z; - - s1 = uvB.u - uvA.u; - s2 = uvC.u - uvA.u; - t1 = uvB.v - uvA.v; - t2 = uvC.v - uvA.v; - - r = 1.0 / ( s1 * t2 - s2 * t1 ); - sdir.set( ( t2 * x1 - t1 * x2 ) * r, - ( t2 * y1 - t1 * y2 ) * r, - ( t2 * z1 - t1 * z2 ) * r ); - tdir.set( ( s1 * x2 - s2 * x1 ) * r, - ( s1 * y2 - s2 * y1 ) * r, - ( s1 * z2 - s2 * z1 ) * r ); - - tan1[ a ].addSelf( sdir ); - tan1[ b ].addSelf( sdir ); - tan1[ c ].addSelf( sdir ); - - tan2[ a ].addSelf( tdir ); - tan2[ b ].addSelf( tdir ); - tan2[ c ].addSelf( tdir ); - - } - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - uv = this.faceVertexUvs[ 0 ][ f ]; // use UV layer 0 for tangents - - if ( face instanceof THREE.Face3 ) { - - handleTriangle( this, face.a, face.b, face.c, 0, 1, 2 ); - - } else if ( face instanceof THREE.Face4 ) { - - handleTriangle( this, face.a, face.b, face.d, 0, 1, 3 ); - handleTriangle( this, face.b, face.c, face.d, 1, 2, 3 ); - - } - - } - - var faceIndex = [ 'a', 'b', 'c', 'd' ]; - - for ( f = 0, fl = this.faces.length; f < fl; f ++ ) { - - face = this.faces[ f ]; - - for ( i = 0; i < face.vertexNormals.length; i++ ) { - - n.copy( face.vertexNormals[ i ] ); - - vertexIndex = face[ faceIndex[ i ] ]; - - t = tan1[ vertexIndex ]; - - // Gram-Schmidt orthogonalize - - tmp.copy( t ); - tmp.subSelf( n.multiplyScalar( n.dot( t ) ) ).normalize(); - - // Calculate handedness - - tmp2.cross( face.vertexNormals[ i ], t ); - test = tmp2.dot( tan2[ vertexIndex ] ); - w = (test < 0.0) ? -1.0 : 1.0; - - face.vertexTangents[ i ] = new THREE.Vector4( tmp.x, tmp.y, tmp.z, w ); - - } - - } - - this.hasTangents = true; - - }, - - computeBoundingBox: function () { - - if ( ! this.boundingBox ) { - - this.boundingBox = { min: new THREE.Vector3(), max: new THREE.Vector3() }; - - } - - if ( this.vertices.length > 0 ) { - - var position, firstPosition = this.vertices[ 0 ]; - - this.boundingBox.min.copy( firstPosition ); - this.boundingBox.max.copy( firstPosition ); - - var min = this.boundingBox.min, - max = this.boundingBox.max; - - for ( var v = 1, vl = this.vertices.length; v < vl; v ++ ) { - - position = this.vertices[ v ]; - - if ( position.x < min.x ) { - - min.x = position.x; - - } else if ( position.x > max.x ) { - - max.x = position.x; - - } - - if ( position.y < min.y ) { - - min.y = position.y; - - } else if ( position.y > max.y ) { - - max.y = position.y; - - } - - if ( position.z < min.z ) { - - min.z = position.z; - - } else if ( position.z > max.z ) { - - max.z = position.z; - - } - - } - - } else { - - this.boundingBox.min.set( 0, 0, 0 ); - this.boundingBox.max.set( 0, 0, 0 ); - - } - - }, - - computeBoundingSphere: function () { - - if ( ! this.boundingSphere ) this.boundingSphere = { radius: 0 }; - - var radius, maxRadius = 0; - - for ( var v = 0, vl = this.vertices.length; v < vl; v ++ ) { - - radius = this.vertices[ v ].length(); - if ( radius > maxRadius ) maxRadius = radius; - - } - - this.boundingSphere.radius = maxRadius; - - }, - - /* - * Checks for duplicate vertices with hashmap. - * Duplicated vertices are removed - * and faces' vertices are updated. - */ - - mergeVertices: function() { - - var verticesMap = {}; // Hashmap for looking up vertice by position coordinates (and making sure they are unique) - var unique = [], changes = []; - - var v, key; - var precisionPoints = 4; // number of decimal points, eg. 4 for epsilon of 0.0001 - var precision = Math.pow( 10, precisionPoints ); - var i,il, face; - var abcd = 'abcd', o, k, j, jl, u; - - for ( i = 0, il = this.vertices.length; i < il; i ++ ) { - - v = this.vertices[ i ]; - key = [ Math.round( v.x * precision ), Math.round( v.y * precision ), Math.round( v.z * precision ) ].join( '_' ); - - if ( verticesMap[ key ] === undefined ) { - - verticesMap[ key ] = i; - unique.push( this.vertices[ i ] ); - changes[ i ] = unique.length - 1; - - } else { - - //console.log('Duplicate vertex found. ', i, ' could be using ', verticesMap[key]); - changes[ i ] = changes[ verticesMap[ key ] ]; - - } - - }; - - - // Start to patch face indices - - for( i = 0, il = this.faces.length; i < il; i ++ ) { - - face = this.faces[ i ]; - - if ( face instanceof THREE.Face3 ) { - - face.a = changes[ face.a ]; - face.b = changes[ face.b ]; - face.c = changes[ face.c ]; - - } else if ( face instanceof THREE.Face4 ) { - - face.a = changes[ face.a ]; - face.b = changes[ face.b ]; - face.c = changes[ face.c ]; - face.d = changes[ face.d ]; - - // check dups in (a, b, c, d) and convert to -> face3 - o = [face.a, face.b, face.c, face.d]; - for (k=3;k>0;k--) { - if ( o.indexOf(face[abcd[k]]) != k ) { - // console.log('faces', face.a, face.b, face.c, face.d, 'dup at', k); - o.splice(k, 1); - this.faces[ i ] = new THREE.Face3(o[0], o[1], o[2]); - for (j=0,jl=this.faceVertexUvs.length;j this.points.length - 2 ? this.points.length - 1 : intPoint + 1; - c[ 3 ] = intPoint > this.points.length - 3 ? this.points.length - 1 : intPoint + 2; - - pa = this.points[ c[ 0 ] ]; - pb = this.points[ c[ 1 ] ]; - pc = this.points[ c[ 2 ] ]; - pd = this.points[ c[ 3 ] ]; - - w2 = weight * weight; - w3 = weight * w2; - - v3.x = interpolate( pa.x, pb.x, pc.x, pd.x, weight, w2, w3 ); - v3.y = interpolate( pa.y, pb.y, pc.y, pd.y, weight, w2, w3 ); - v3.z = interpolate( pa.z, pb.z, pc.z, pd.z, weight, w2, w3 ); - - return v3; - - }; - - this.getControlPointsArray = function () { - - var i, p, l = this.points.length, - coords = []; - - for ( i = 0; i < l; i ++ ) { - - p = this.points[ i ]; - coords[ i ] = [ p.x, p.y, p.z ]; - - } - - return coords; - - }; - - // approximate length by summing linear segments - - this.getLength = function ( nSubDivisions ) { - - var i, index, nSamples, position, - point = 0, intPoint = 0, oldIntPoint = 0, - oldPosition = new THREE.Vector3(), - tmpVec = new THREE.Vector3(), - chunkLengths = [], - totalLength = 0; - - // first point has 0 length - - chunkLengths[ 0 ] = 0; - - if ( !nSubDivisions ) nSubDivisions = 100; - - nSamples = this.points.length * nSubDivisions; - - oldPosition.copy( this.points[ 0 ] ); - - for ( i = 1; i < nSamples; i ++ ) { - - index = i / nSamples; - - position = this.getPoint( index ); - tmpVec.copy( position ); - - totalLength += tmpVec.distanceTo( oldPosition ); - - oldPosition.copy( position ); - - point = ( this.points.length - 1 ) * index; - intPoint = Math.floor( point ); - - if ( intPoint != oldIntPoint ) { - - chunkLengths[ intPoint ] = totalLength; - oldIntPoint = intPoint; - - } - - } - - // last point ends with total length - - chunkLengths[ chunkLengths.length ] = totalLength; - - return { chunks: chunkLengths, total: totalLength }; - - }; - - this.reparametrizeByArcLength = function ( samplingCoef ) { - - var i, j, - index, indexCurrent, indexNext, - linearDistance, realDistance, - sampling, position, - newpoints = [], - tmpVec = new THREE.Vector3(), - sl = this.getLength(); - - newpoints.push( tmpVec.copy( this.points[ 0 ] ).clone() ); - - for ( i = 1; i < this.points.length; i++ ) { - - //tmpVec.copy( this.points[ i - 1 ] ); - //linearDistance = tmpVec.distanceTo( this.points[ i ] ); - - realDistance = sl.chunks[ i ] - sl.chunks[ i - 1 ]; - - sampling = Math.ceil( samplingCoef * realDistance / sl.total ); - - indexCurrent = ( i - 1 ) / ( this.points.length - 1 ); - indexNext = i / ( this.points.length - 1 ); - - for ( j = 1; j < sampling - 1; j++ ) { - - index = indexCurrent + j * ( 1 / sampling ) * ( indexNext - indexCurrent ); - - position = this.getPoint( index ); - newpoints.push( tmpVec.copy( position ).clone() ); - - } - - newpoints.push( tmpVec.copy( this.points[ i ] ).clone() ); - - } - - this.points = newpoints; - - }; - - // Catmull-Rom - - function interpolate( p0, p1, p2, p3, t, t2, t3 ) { - - var v0 = ( p2 - p0 ) * 0.5, - v1 = ( p3 - p1 ) * 0.5; - - return ( 2 * ( p1 - p2 ) + v0 + v1 ) * t3 + ( - 3 * ( p1 - p2 ) - 2 * v0 - v1 ) * t2 + v0 * t + p1; - - }; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author mikael emtinger / http://gomo.se/ - */ - -THREE.Camera = function () { - - THREE.Object3D.call( this ); - - this.matrixWorldInverse = new THREE.Matrix4(); - - this.projectionMatrix = new THREE.Matrix4(); - this.projectionMatrixInverse = new THREE.Matrix4(); - -}; - -THREE.Camera.prototype = new THREE.Object3D(); -THREE.Camera.prototype.constructor = THREE.Camera; - -THREE.Camera.prototype.lookAt = function ( vector ) { - - // TODO: Add hierarchy support. - - this.matrix.lookAt( this.position, vector, this.up ); - - if ( this.rotationAutoUpdate ) { - - this.rotation.getRotationFromMatrix( this.matrix ); - - } - -}; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.OrthographicCamera = function ( left, right, top, bottom, near, far ) { - - THREE.Camera.call( this ); - - this.left = left; - this.right = right; - this.top = top; - this.bottom = bottom; - - this.near = ( near !== undefined ) ? near : 0.1; - this.far = ( far !== undefined ) ? far : 2000; - - this.updateProjectionMatrix(); - -}; - -THREE.OrthographicCamera.prototype = new THREE.Camera(); -THREE.OrthographicCamera.prototype.constructor = THREE.OrthographicCamera; - -THREE.OrthographicCamera.prototype.updateProjectionMatrix = function () { - - this.projectionMatrix.makeOrthographic( this.left, this.right, this.top, this.bottom, this.near, this.far ); - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author greggman / http://games.greggman.com/ - * @author zz85 / http://www.lab4games.net/zz85/blog - */ - -THREE.PerspectiveCamera = function ( fov, aspect, near, far ) { - - THREE.Camera.call( this ); - - this.fov = fov !== undefined ? fov : 50; - this.aspect = aspect !== undefined ? aspect : 1; - this.near = near !== undefined ? near : 0.1; - this.far = far !== undefined ? far : 2000; - - this.updateProjectionMatrix(); - -}; - -THREE.PerspectiveCamera.prototype = new THREE.Camera(); -THREE.PerspectiveCamera.prototype.constructor = THREE.PerspectiveCamera; - - -/** - * Uses Focal Length (in mm) to estimate and set FOV - * 35mm (fullframe) camera is used if frame size is not specified; - * Formula based on http://www.bobatkins.com/photography/technical/field_of_view.html - */ - -THREE.PerspectiveCamera.prototype.setLens = function ( focalLength, frameHeight ) { - - frameHeight = frameHeight !== undefined ? frameHeight : 24; - - this.fov = 2 * Math.atan( frameHeight / ( focalLength * 2 ) ) * ( 180 / Math.PI ); - this.updateProjectionMatrix(); - -} - - -/** - * Sets an offset in a larger frustum. This is useful for multi-window or - * multi-monitor/multi-machine setups. - * - * For example, if you have 3x2 monitors and each monitor is 1920x1080 and - * the monitors are in grid like this - * - * +---+---+---+ - * | A | B | C | - * +---+---+---+ - * | D | E | F | - * +---+---+---+ - * - * then for each monitor you would call it like this - * - * var w = 1920; - * var h = 1080; - * var fullWidth = w * 3; - * var fullHeight = h * 2; - * - * --A-- - * camera.setOffset( fullWidth, fullHeight, w * 0, h * 0, w, h ); - * --B-- - * camera.setOffset( fullWidth, fullHeight, w * 1, h * 0, w, h ); - * --C-- - * camera.setOffset( fullWidth, fullHeight, w * 2, h * 0, w, h ); - * --D-- - * camera.setOffset( fullWidth, fullHeight, w * 0, h * 1, w, h ); - * --E-- - * camera.setOffset( fullWidth, fullHeight, w * 1, h * 1, w, h ); - * --F-- - * camera.setOffset( fullWidth, fullHeight, w * 2, h * 1, w, h ); - * - * Note there is no reason monitors have to be the same size or in a grid. - */ - -THREE.PerspectiveCamera.prototype.setViewOffset = function ( fullWidth, fullHeight, x, y, width, height ) { - - this.fullWidth = fullWidth; - this.fullHeight = fullHeight; - this.x = x; - this.y = y; - this.width = width; - this.height = height; - - this.updateProjectionMatrix(); - -}; - - -THREE.PerspectiveCamera.prototype.updateProjectionMatrix = function () { - - if ( this.fullWidth ) { - - var aspect = this.fullWidth / this.fullHeight; - var top = Math.tan( this.fov * Math.PI / 360 ) * this.near; - var bottom = -top; - var left = aspect * bottom; - var right = aspect * top; - var width = Math.abs( right - left ); - var height = Math.abs( top - bottom ); - - this.projectionMatrix.makeFrustum( - left + this.x * width / this.fullWidth, - left + ( this.x + this.width ) * width / this.fullWidth, - top - ( this.y + this.height ) * height / this.fullHeight, - top - this.y * height / this.fullHeight, - this.near, - this.far - ); - - } else { - - this.projectionMatrix.makePerspective( this.fov, this.aspect, this.near, this.far ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Light = function ( hex ) { - - THREE.Object3D.call( this ); - - this.color = new THREE.Color( hex ); - -}; - -THREE.Light.prototype = new THREE.Object3D(); -THREE.Light.prototype.constructor = THREE.Light; -THREE.Light.prototype.supr = THREE.Object3D.prototype; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.AmbientLight = function ( hex ) { - - THREE.Light.call( this, hex ); - -}; - -THREE.AmbientLight.prototype = new THREE.Light(); -THREE.AmbientLight.prototype.constructor = THREE.AmbientLight; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.DirectionalLight = function ( hex, intensity, distance ) { - - THREE.Light.call( this, hex ); - - this.position = new THREE.Vector3( 0, 1, 0 ); - this.target = new THREE.Object3D(); - - this.intensity = ( intensity !== undefined ) ? intensity : 1; - this.distance = ( distance !== undefined ) ? distance : 0; - - this.castShadow = false; - this.onlyShadow = false; - - // - - this.shadowCameraNear = 50; - this.shadowCameraFar = 5000; - - this.shadowCameraLeft = -500; - this.shadowCameraRight = 500; - this.shadowCameraTop = 500; - this.shadowCameraBottom = -500; - - this.shadowCameraVisible = false; - - this.shadowBias = 0; - this.shadowDarkness = 0.5; - - this.shadowMapWidth = 512; - this.shadowMapHeight = 512; - - // - - this.shadowCascade = false; - - this.shadowCascadeOffset = new THREE.Vector3( 0, 0, -1000 ); - this.shadowCascadeCount = 2; - - this.shadowCascadeBias = [ 0, 0, 0 ]; - this.shadowCascadeWidth = [ 512, 512, 512 ]; - this.shadowCascadeHeight = [ 512, 512, 512 ]; - - this.shadowCascadeNearZ = [ -1.000, 0.990, 0.998 ]; - this.shadowCascadeFarZ = [ 0.990, 0.998, 1.000 ]; - - this.shadowCascadeArray = []; - - // - - this.shadowMap = null; - this.shadowMapSize = null; - this.shadowCamera = null; - this.shadowMatrix = null; - -}; - -THREE.DirectionalLight.prototype = new THREE.Light(); -THREE.DirectionalLight.prototype.constructor = THREE.DirectionalLight; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.PointLight = function ( hex, intensity, distance ) { - - THREE.Light.call( this, hex ); - - this.position = new THREE.Vector3( 0, 0, 0 ); - this.intensity = ( intensity !== undefined ) ? intensity : 1; - this.distance = ( distance !== undefined ) ? distance : 0; - -}; - -THREE.PointLight.prototype = new THREE.Light(); -THREE.PointLight.prototype.constructor = THREE.PointLight; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.SpotLight = function ( hex, intensity, distance, angle, exponent ) { - - THREE.Light.call( this, hex ); - - this.position = new THREE.Vector3( 0, 1, 0 ); - this.target = new THREE.Object3D(); - - this.intensity = ( intensity !== undefined ) ? intensity : 1; - this.distance = ( distance !== undefined ) ? distance : 0; - this.angle = ( angle !== undefined ) ? angle : Math.PI / 2; - this.exponent = ( exponent !== undefined ) ? exponent : 10; - - this.castShadow = false; - this.onlyShadow = false; - - // - - this.shadowCameraNear = 50; - this.shadowCameraFar = 5000; - this.shadowCameraFov = 50; - - this.shadowCameraVisible = false; - - this.shadowBias = 0; - this.shadowDarkness = 0.5; - - this.shadowMapWidth = 512; - this.shadowMapHeight = 512; - - // - - this.shadowMap = null; - this.shadowMapSize = null; - this.shadowCamera = null; - this.shadowMatrix = null; - -}; - -THREE.SpotLight.prototype = new THREE.Light(); -THREE.SpotLight.prototype.constructor = THREE.SpotLight; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Material = function ( parameters ) { - - parameters = parameters || {}; - - this.id = THREE.MaterialCount ++; - - this.name = ''; - - this.opacity = parameters.opacity !== undefined ? parameters.opacity : 1; - this.transparent = parameters.transparent !== undefined ? parameters.transparent : false; - - this.blending = parameters.blending !== undefined ? parameters.blending : THREE.NormalBlending; - - this.blendSrc = parameters.blendSrc !== undefined ? parameters.blendSrc : THREE.SrcAlphaFactor; - this.blendDst = parameters.blendDst !== undefined ? parameters.blendDst : THREE.OneMinusSrcAlphaFactor; - this.blendEquation = parameters.blendEquation !== undefined ? parameters.blendEquation : THREE.AddEquation; - - this.depthTest = parameters.depthTest !== undefined ? parameters.depthTest : true; - this.depthWrite = parameters.depthWrite !== undefined ? parameters.depthWrite : true; - - this.polygonOffset = parameters.polygonOffset !== undefined ? parameters.polygonOffset : false; - this.polygonOffsetFactor = parameters.polygonOffsetFactor !== undefined ? parameters.polygonOffsetFactor : 0; - this.polygonOffsetUnits = parameters.polygonOffsetUnits !== undefined ? parameters.polygonOffsetUnits : 0; - - this.alphaTest = parameters.alphaTest !== undefined ? parameters.alphaTest : 0; - - this.overdraw = parameters.overdraw !== undefined ? parameters.overdraw : false; // Boolean for fixing antialiasing gaps in CanvasRenderer - - this.visible = true; - - this.needsUpdate = true; - -} - -THREE.MaterialCount = 0; - -// shading - -THREE.NoShading = 0; -THREE.FlatShading = 1; -THREE.SmoothShading = 2; - -// colors - -THREE.NoColors = 0; -THREE.FaceColors = 1; -THREE.VertexColors = 2; - -// blending modes - -THREE.NoBlending = 0; -THREE.NormalBlending = 1; -THREE.AdditiveBlending = 2; -THREE.SubtractiveBlending = 3; -THREE.MultiplyBlending = 4; -THREE.AdditiveAlphaBlending = 5; -THREE.CustomBlending = 6; - -// custom blending equations -// (numbers start from 100 not to clash with other -// mappings to OpenGL constants defined in Texture.js) - -THREE.AddEquation = 100; -THREE.SubtractEquation = 101; -THREE.ReverseSubtractEquation = 102; - -// custom blending destination factors - -THREE.ZeroFactor = 200; -THREE.OneFactor = 201; -THREE.SrcColorFactor = 202; -THREE.OneMinusSrcColorFactor = 203; -THREE.SrcAlphaFactor = 204; -THREE.OneMinusSrcAlphaFactor = 205; -THREE.DstAlphaFactor = 206; -THREE.OneMinusDstAlphaFactor = 207; - -// custom blending source factors - -//THREE.ZeroFactor = 200; -//THREE.OneFactor = 201; -//THREE.SrcAlphaFactor = 204; -//THREE.OneMinusSrcAlphaFactor = 205; -//THREE.DstAlphaFactor = 206; -//THREE.OneMinusDstAlphaFactor = 207; -THREE.DstColorFactor = 208; -THREE.OneMinusDstColorFactor = 209; -THREE.SrcAlphaSaturateFactor = 210; - -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * color: , - * opacity: , - * - * blending: THREE.NormalBlending, - * depthTest: , - * - * linewidth: , - * linecap: "round", - * linejoin: "round", - * - * vertexColors: - * - * fog: - * } - */ - -THREE.LineBasicMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - this.color = parameters.color !== undefined ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - - this.linewidth = parameters.linewidth !== undefined ? parameters.linewidth : 1; - this.linecap = parameters.linecap !== undefined ? parameters.linecap : 'round'; - this.linejoin = parameters.linejoin !== undefined ? parameters.linejoin : 'round'; - - this.vertexColors = parameters.vertexColors ? parameters.vertexColors : false; - - this.fog = parameters.fog !== undefined ? parameters.fog : true; - -}; - -THREE.LineBasicMaterial.prototype = new THREE.Material(); -THREE.LineBasicMaterial.prototype.constructor = THREE.LineBasicMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * color: , - * opacity: , - * map: new THREE.Texture( ), - * - * lightMap: new THREE.Texture( ), - * - * envMap: new THREE.TextureCube( [posx, negx, posy, negy, posz, negz] ), - * combine: THREE.Multiply, - * reflectivity: , - * refractionRatio: , - * - * shading: THREE.SmoothShading, - * blending: THREE.NormalBlending, - * depthTest: , - * - * wireframe: , - * wireframeLinewidth: , - * - * vertexColors: THREE.NoColors / THREE.VertexColors / THREE.FaceColors, - * - * skinning: , - * morphTargets: , - * - * fog: - * } - */ - -THREE.MeshBasicMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - // color property represents emissive for MeshBasicMaterial - - this.color = parameters.color !== undefined ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - - this.map = parameters.map !== undefined ? parameters.map : null; - - this.lightMap = parameters.lightMap !== undefined ? parameters.lightMap : null; - - this.envMap = parameters.envMap !== undefined ? parameters.envMap : null; - this.combine = parameters.combine !== undefined ? parameters.combine : THREE.MultiplyOperation; - this.reflectivity = parameters.reflectivity !== undefined ? parameters.reflectivity : 1; - this.refractionRatio = parameters.refractionRatio !== undefined ? parameters.refractionRatio : 0.98; - - this.fog = parameters.fog !== undefined ? parameters.fog : true; - - this.shading = parameters.shading !== undefined ? parameters.shading : THREE.SmoothShading; - - this.wireframe = parameters.wireframe !== undefined ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth !== undefined ? parameters.wireframeLinewidth : 1; - this.wireframeLinecap = parameters.wireframeLinecap !== undefined ? parameters.wireframeLinecap : 'round'; - this.wireframeLinejoin = parameters.wireframeLinejoin !== undefined ? parameters.wireframeLinejoin : 'round'; - - this.vertexColors = parameters.vertexColors !== undefined ? parameters.vertexColors : THREE.NoColors; - - this.skinning = parameters.skinning !== undefined ? parameters.skinning : false; - this.morphTargets = parameters.morphTargets !== undefined ? parameters.morphTargets : false; - -}; - -THREE.MeshBasicMaterial.prototype = new THREE.Material(); -THREE.MeshBasicMaterial.prototype.constructor = THREE.MeshBasicMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * color: , - * ambient: , - * emissive: , - * opacity: , - * - * map: new THREE.Texture( ), - * - * lightMap: new THREE.Texture( ), - * - * envMap: new THREE.TextureCube( [posx, negx, posy, negy, posz, negz] ), - * combine: THREE.Multiply, - * reflectivity: , - * refractionRatio: , - * - * shading: THREE.SmoothShading, - * blending: THREE.NormalBlending, - * depthTest: , - * - * wireframe: , - * wireframeLinewidth: , - * - * vertexColors: THREE.NoColors / THREE.VertexColors / THREE.FaceColors, - * - * skinning: , - * morphTargets: , - * morphNormals: , - * - * fog: - * } - */ - -THREE.MeshLambertMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - // color property represents diffuse for MeshLambertMaterial - - this.color = parameters.color !== undefined ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - this.ambient = parameters.ambient !== undefined ? new THREE.Color( parameters.ambient ) : new THREE.Color( 0xffffff ); - this.emissive = parameters.emissive !== undefined ? new THREE.Color( parameters.emissive ) : new THREE.Color( 0x000000 ); - - this.wrapAround = parameters.wrapAround !== undefined ? parameters.wrapAround: false; - this.wrapRGB = new THREE.Vector3( 1, 1, 1 ); - - this.map = parameters.map !== undefined ? parameters.map : null; - - this.lightMap = parameters.lightMap !== undefined ? parameters.lightMap : null; - - this.envMap = parameters.envMap !== undefined ? parameters.envMap : null; - this.combine = parameters.combine !== undefined ? parameters.combine : THREE.MultiplyOperation; - this.reflectivity = parameters.reflectivity !== undefined ? parameters.reflectivity : 1; - this.refractionRatio = parameters.refractionRatio !== undefined ? parameters.refractionRatio : 0.98; - - this.fog = parameters.fog !== undefined ? parameters.fog : true; - - this.shading = parameters.shading !== undefined ? parameters.shading : THREE.SmoothShading; - - this.wireframe = parameters.wireframe !== undefined ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth !== undefined ? parameters.wireframeLinewidth : 1; - this.wireframeLinecap = parameters.wireframeLinecap !== undefined ? parameters.wireframeLinecap : 'round'; - this.wireframeLinejoin = parameters.wireframeLinejoin !== undefined ? parameters.wireframeLinejoin : 'round'; - - this.vertexColors = parameters.vertexColors !== undefined ? parameters.vertexColors : THREE.NoColors; - - this.skinning = parameters.skinning !== undefined ? parameters.skinning : false; - this.morphTargets = parameters.morphTargets !== undefined ? parameters.morphTargets : false; - this.morphNormals = parameters.morphNormals !== undefined ? parameters.morphNormals : false; - -}; - -THREE.MeshLambertMaterial.prototype = new THREE.Material(); -THREE.MeshLambertMaterial.prototype.constructor = THREE.MeshLambertMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * color: , - * ambient: , - * emissive: , - * specular: , - * shininess: , - * opacity: , - * - * map: new THREE.Texture( ), - * - * lightMap: new THREE.Texture( ), - * - * envMap: new THREE.TextureCube( [posx, negx, posy, negy, posz, negz] ), - * combine: THREE.Multiply, - * reflectivity: , - * refractionRatio: , - * - * shading: THREE.SmoothShading, - * blending: THREE.NormalBlending, - * depthTest: , - * - * wireframe: , - * wireframeLinewidth: , - * - * vertexColors: THREE.NoColors / THREE.VertexColors / THREE.FaceColors, - * - * skinning: , - * morphTargets: , - * morphNormals: , - * - * fog: - * } - */ - -THREE.MeshPhongMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - // color property represents diffuse for MeshPhongMaterial - - this.color = parameters.color !== undefined ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - this.ambient = parameters.ambient !== undefined ? new THREE.Color( parameters.ambient ) : new THREE.Color( 0xffffff ); - this.emissive = parameters.emissive !== undefined ? new THREE.Color( parameters.emissive ) : new THREE.Color( 0x000000 ); - this.specular = parameters.specular !== undefined ? new THREE.Color( parameters.specular ) : new THREE.Color( 0x111111 ); - this.shininess = parameters.shininess !== undefined ? parameters.shininess : 30; - - this.metal = parameters.metal !== undefined ? parameters.metal : false; - this.perPixel = parameters.perPixel !== undefined ? parameters.perPixel : false; - - this.wrapAround = parameters.wrapAround !== undefined ? parameters.wrapAround: false; - this.wrapRGB = new THREE.Vector3( 1, 1, 1 ); - - this.map = parameters.map !== undefined ? parameters.map : null; - - this.lightMap = parameters.lightMap !== undefined ? parameters.lightMap : null; - - this.envMap = parameters.envMap !== undefined ? parameters.envMap : null; - this.combine = parameters.combine !== undefined ? parameters.combine : THREE.MultiplyOperation; - this.reflectivity = parameters.reflectivity !== undefined ? parameters.reflectivity : 1; - this.refractionRatio = parameters.refractionRatio !== undefined ? parameters.refractionRatio : 0.98; - - this.fog = parameters.fog !== undefined ? parameters.fog : true; - - this.shading = parameters.shading !== undefined ? parameters.shading : THREE.SmoothShading; - - this.wireframe = parameters.wireframe !== undefined ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth !== undefined ? parameters.wireframeLinewidth : 1; - this.wireframeLinecap = parameters.wireframeLinecap !== undefined ? parameters.wireframeLinecap : 'round'; - this.wireframeLinejoin = parameters.wireframeLinejoin !== undefined ? parameters.wireframeLinejoin : 'round'; - - this.vertexColors = parameters.vertexColors !== undefined ? parameters.vertexColors : THREE.NoColors; - - this.skinning = parameters.skinning !== undefined ? parameters.skinning : false; - this.morphTargets = parameters.morphTargets !== undefined ? parameters.morphTargets : false; - this.morphNormals = parameters.morphNormals !== undefined ? parameters.morphNormals : false; - -}; - -THREE.MeshPhongMaterial.prototype = new THREE.Material(); -THREE.MeshPhongMaterial.prototype.constructor = THREE.MeshPhongMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * opacity: , - - * blending: THREE.NormalBlending, - * depthTest: , - - * wireframe: , - * wireframeLinewidth: - * } - */ - -THREE.MeshDepthMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - this.shading = parameters.shading !== undefined ? parameters.shading : THREE.SmoothShading; // doesn't really apply here, normals are not used - - this.wireframe = parameters.wireframe !== undefined ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth !== undefined ? parameters.wireframeLinewidth : 1; - -}; - -THREE.MeshDepthMaterial.prototype = new THREE.Material(); -THREE.MeshDepthMaterial.prototype.constructor = THREE.MeshDepthMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * - * parameters = { - * opacity: , - - * shading: THREE.FlatShading, - * blending: THREE.NormalBlending, - * depthTest: , - - * wireframe: , - * wireframeLinewidth: - * } - */ - -THREE.MeshNormalMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - this.shading = parameters.shading ? parameters.shading : THREE.FlatShading; - - this.wireframe = parameters.wireframe ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth ? parameters.wireframeLinewidth : 1; - -}; - -THREE.MeshNormalMaterial.prototype = new THREE.Material(); -THREE.MeshNormalMaterial.prototype.constructor = THREE.MeshNormalMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.MeshFaceMaterial = function () { - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * color: , - * opacity: , - * map: new THREE.Texture( ), - * - * size: , - * - * blending: THREE.NormalBlending, - * depthTest: , - * - * vertexColors: , - * - * fog: - * } - */ - -THREE.ParticleBasicMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - this.color = parameters.color !== undefined ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - - this.map = parameters.map !== undefined ? parameters.map : null; - - this.size = parameters.size !== undefined ? parameters.size : 1; - this.sizeAttenuation = parameters.sizeAttenuation !== undefined ? parameters.sizeAttenuation : true; - - this.vertexColors = parameters.vertexColors !== undefined ? parameters.vertexColors : false; - - this.fog = parameters.fog !== undefined ? parameters.fog : true; - -}; - -THREE.ParticleBasicMaterial.prototype = new THREE.Material(); -THREE.ParticleBasicMaterial.prototype.constructor = THREE.ParticleBasicMaterial; -/** - * @author alteredq / http://alteredqualia.com/ - * - * parameters = { - * fragmentShader: , - * vertexShader: , - * - * uniforms: { "parameter1": { type: "f", value: 1.0 }, "parameter2": { type: "i" value2: 2 } }, - * - * shading: THREE.SmoothShading, - * blending: THREE.NormalBlending, - * depthTest: , - * - * wireframe: , - * wireframeLinewidth: , - * - * lights: , - * - * vertexColors: THREE.NoColors / THREE.VertexColors / THREE.FaceColors, - * - * skinning: , - * morphTargets: , - * morphNormals: , - * - * fog: - * } - */ - -THREE.ShaderMaterial = function ( parameters ) { - - THREE.Material.call( this, parameters ); - - parameters = parameters || {}; - - this.fragmentShader = parameters.fragmentShader !== undefined ? parameters.fragmentShader : "void main() {}"; - this.vertexShader = parameters.vertexShader !== undefined ? parameters.vertexShader : "void main() {}"; - this.uniforms = parameters.uniforms !== undefined ? parameters.uniforms : {}; - this.attributes = parameters.attributes; - - this.shading = parameters.shading !== undefined ? parameters.shading : THREE.SmoothShading; - - this.wireframe = parameters.wireframe !== undefined ? parameters.wireframe : false; - this.wireframeLinewidth = parameters.wireframeLinewidth !== undefined ? parameters.wireframeLinewidth : 1; - - this.fog = parameters.fog !== undefined ? parameters.fog : false; // set to use scene fog - - this.lights = parameters.lights !== undefined ? parameters.lights : false; // set to use scene lights - - this.vertexColors = parameters.vertexColors !== undefined ? parameters.vertexColors : THREE.NoColors; // set to use "color" attribute stream - - this.skinning = parameters.skinning !== undefined ? parameters.skinning : false; // set to use skinning attribute streams - - this.morphTargets = parameters.morphTargets !== undefined ? parameters.morphTargets : false; // set to use morph targets - this.morphNormals = parameters.morphNormals !== undefined ? parameters.morphNormals : false; // set to use morph normals - -}; - -THREE.ShaderMaterial.prototype = new THREE.Material(); -THREE.ShaderMaterial.prototype.constructor = THREE.ShaderMaterial; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * @author szimek / https://github.com/szimek/ - */ - -THREE.Texture = function ( image, mapping, wrapS, wrapT, magFilter, minFilter, format, type ) { - - this.id = THREE.TextureCount ++; - - this.image = image; - - this.mapping = mapping !== undefined ? mapping : new THREE.UVMapping(); - - this.wrapS = wrapS !== undefined ? wrapS : THREE.ClampToEdgeWrapping; - this.wrapT = wrapT !== undefined ? wrapT : THREE.ClampToEdgeWrapping; - - this.magFilter = magFilter !== undefined ? magFilter : THREE.LinearFilter; - this.minFilter = minFilter !== undefined ? minFilter : THREE.LinearMipMapLinearFilter; - - this.format = format !== undefined ? format : THREE.RGBAFormat; - this.type = type !== undefined ? type : THREE.UnsignedByteType; - - this.offset = new THREE.Vector2( 0, 0 ); - this.repeat = new THREE.Vector2( 1, 1 ); - - this.generateMipmaps = true; - this.premultiplyAlpha = false; - - this.needsUpdate = false; - this.onUpdate = null; - -}; - -THREE.Texture.prototype = { - - constructor: THREE.Texture, - - clone: function () { - - var clonedTexture = new THREE.Texture( this.image, this.mapping, this.wrapS, this.wrapT, this.magFilter, this.minFilter, this.format, this.type ); - - clonedTexture.offset.copy( this.offset ); - clonedTexture.repeat.copy( this.repeat ); - - return clonedTexture; - - } - -}; - -THREE.TextureCount = 0; - -THREE.MultiplyOperation = 0; -THREE.MixOperation = 1; - -// Mapping modes - -THREE.UVMapping = function () {}; - -THREE.CubeReflectionMapping = function () {}; -THREE.CubeRefractionMapping = function () {}; - -THREE.SphericalReflectionMapping = function () {}; -THREE.SphericalRefractionMapping = function () {}; - -// Wrapping modes - -THREE.RepeatWrapping = 0; -THREE.ClampToEdgeWrapping = 1; -THREE.MirroredRepeatWrapping = 2; - -// Filters - -THREE.NearestFilter = 3; -THREE.NearestMipMapNearestFilter = 4; -THREE.NearestMipMapLinearFilter = 5; -THREE.LinearFilter = 6; -THREE.LinearMipMapNearestFilter = 7; -THREE.LinearMipMapLinearFilter = 8; - -// Types - -THREE.ByteType = 9; -THREE.UnsignedByteType = 10; -THREE.ShortType = 11; -THREE.UnsignedShortType = 12; -THREE.IntType = 13; -THREE.UnsignedIntType = 14; -THREE.FloatType = 15; - -// Formats - -THREE.AlphaFormat = 16; -THREE.RGBFormat = 17; -THREE.RGBAFormat = 18; -THREE.LuminanceFormat = 19; -THREE.LuminanceAlphaFormat = 20; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.DataTexture = function ( data, width, height, format, type, mapping, wrapS, wrapT, magFilter, minFilter ) { - - THREE.Texture.call( this, null, mapping, wrapS, wrapT, magFilter, minFilter, format, type ); - - this.image = { data: data, width: width, height: height }; - -}; - -THREE.DataTexture.prototype = new THREE.Texture(); -THREE.DataTexture.prototype.constructor = THREE.DataTexture; - -THREE.DataTexture.prototype.clone = function () { - - var clonedTexture = new THREE.DataTexture( this.image.data, this.image.width, this.image.height, this.format, this.type, this.mapping, this.wrapS, this.wrapT, this.magFilter, this.minFilter ); - - clonedTexture.offset.copy( this.offset ); - clonedTexture.repeat.copy( this.repeat ); - - return clonedTexture; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Particle = function ( material ) { - - THREE.Object3D.call( this ); - - this.material = material; - -}; - -THREE.Particle.prototype = new THREE.Object3D(); -THREE.Particle.prototype.constructor = THREE.Particle; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.ParticleSystem = function ( geometry, material ) { - - THREE.Object3D.call( this ); - - this.geometry = geometry; - this.material = ( material !== undefined ) ? material : new THREE.ParticleBasicMaterial( { color: Math.random() * 0xffffff } ); - - this.sortParticles = false; - - if ( this.geometry ) { - - // calc bound radius - - if( !this.geometry.boundingSphere ) { - - this.geometry.computeBoundingSphere(); - - } - - this.boundRadius = geometry.boundingSphere.radius; - - } - - this.frustumCulled = false; - -}; - -THREE.ParticleSystem.prototype = new THREE.Object3D(); -THREE.ParticleSystem.prototype.constructor = THREE.ParticleSystem; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Line = function ( geometry, material, type ) { - - THREE.Object3D.call( this ); - - this.geometry = geometry; - this.material = ( material !== undefined ) ? material : new THREE.LineBasicMaterial( { color: Math.random() * 0xffffff } ); - this.type = ( type !== undefined ) ? type : THREE.LineStrip; - - if ( this.geometry ) { - - if ( ! this.geometry.boundingSphere ) { - - this.geometry.computeBoundingSphere(); - - } - - } - -}; - -THREE.LineStrip = 0; -THREE.LinePieces = 1; - -THREE.Line.prototype = new THREE.Object3D(); -THREE.Line.prototype.constructor = THREE.Line; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * @author mikael emtinger / http://gomo.se/ - */ - -THREE.Mesh = function ( geometry, material ) { - - THREE.Object3D.call( this ); - - this.geometry = geometry; - this.material = ( material !== undefined ) ? material : new THREE.MeshBasicMaterial( { color: Math.random() * 0xffffff, wireframe: true } ); - - if ( this.geometry ) { - - // calc bound radius - - if( ! this.geometry.boundingSphere ) { - - this.geometry.computeBoundingSphere(); - - } - - this.boundRadius = geometry.boundingSphere.radius; - - - // setup morph targets - - if( this.geometry.morphTargets.length ) { - - this.morphTargetBase = -1; - this.morphTargetForcedOrder = []; - this.morphTargetInfluences = []; - this.morphTargetDictionary = {}; - - for( var m = 0; m < this.geometry.morphTargets.length; m ++ ) { - - this.morphTargetInfluences.push( 0 ); - this.morphTargetDictionary[ this.geometry.morphTargets[ m ].name ] = m; - - } - - } - - } - -} - -THREE.Mesh.prototype = new THREE.Object3D(); -THREE.Mesh.prototype.constructor = THREE.Mesh; -THREE.Mesh.prototype.supr = THREE.Object3D.prototype; - - -/* - * Get Morph Target Index by Name - */ - -THREE.Mesh.prototype.getMorphTargetIndexByName = function( name ) { - - if ( this.morphTargetDictionary[ name ] !== undefined ) { - - return this.morphTargetDictionary[ name ]; - } - - console.log( "THREE.Mesh.getMorphTargetIndexByName: morph target " + name + " does not exist. Returning 0." ); - return 0; - -} -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Ribbon = function ( geometry, material ) { - - THREE.Object3D.call( this ); - - this.geometry = geometry; - this.material = material; - -}; - -THREE.Ribbon.prototype = new THREE.Object3D(); -THREE.Ribbon.prototype.constructor = THREE.Ribbon; -/** - * @author mikael emtinger / http://gomo.se/ - * @author alteredq / http://alteredqualia.com/ - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.LOD = function () { - - THREE.Object3D.call( this ); - - this.LODs = []; - -}; - -THREE.LOD.prototype = new THREE.Object3D(); -THREE.LOD.prototype.constructor = THREE.LOD; -THREE.LOD.prototype.supr = THREE.Object3D.prototype; - -THREE.LOD.prototype.addLevel = function ( object3D, visibleAtDistance ) { - - if ( visibleAtDistance === undefined ) { - - visibleAtDistance = 0; - - } - - visibleAtDistance = Math.abs( visibleAtDistance ); - - for ( var l = 0; l < this.LODs.length; l ++ ) { - - if ( visibleAtDistance < this.LODs[ l ].visibleAtDistance ) { - - break; - - } - - } - - this.LODs.splice( l, 0, { visibleAtDistance: visibleAtDistance, object3D: object3D } ); - this.add( object3D ); - -}; - -THREE.LOD.prototype.update = function ( camera ) { - - if ( this.LODs.length > 1 ) { - - camera.matrixWorldInverse.getInverse( camera.matrixWorld ); - - var inverse = camera.matrixWorldInverse; - var distance = -( inverse.elements[2] * this.matrixWorld.elements[12] + inverse.elements[6] * this.matrixWorld.elements[13] + inverse.elements[10] * this.matrixWorld.elements[14] + inverse.elements[14] ); - - this.LODs[ 0 ].object3D.visible = true; - - for ( var l = 1; l < this.LODs.length; l ++ ) { - - if( distance >= this.LODs[ l ].visibleAtDistance ) { - - this.LODs[ l - 1 ].object3D.visible = false; - this.LODs[ l ].object3D.visible = true; - - } else { - - break; - - } - - } - - for( ; l < this.LODs.length; l ++ ) { - - this.LODs[ l ].object3D.visible = false; - - } - - } - -}; -/** - * @author mikael emtinger / http://gomo.se/ - */ - -THREE.Sprite = function ( parameters ) { - - THREE.Object3D.call( this ); - - this.color = ( parameters.color !== undefined ) ? new THREE.Color( parameters.color ) : new THREE.Color( 0xffffff ); - this.map = ( parameters.map !== undefined ) ? parameters.map : new THREE.Texture(); - - this.blending = ( parameters.blending !== undefined ) ? parameters.blending : THREE.NormalBlending; - - this.blendSrc = parameters.blendSrc !== undefined ? parameters.blendSrc : THREE.SrcAlphaFactor; - this.blendDst = parameters.blendDst !== undefined ? parameters.blendDst : THREE.OneMinusSrcAlphaFactor; - this.blendEquation = parameters.blendEquation !== undefined ? parameters.blendEquation : THREE.AddEquation; - - this.useScreenCoordinates = ( parameters.useScreenCoordinates !== undefined ) ? parameters.useScreenCoordinates : true; - this.mergeWith3D = ( parameters.mergeWith3D !== undefined ) ? parameters.mergeWith3D : !this.useScreenCoordinates; - this.affectedByDistance = ( parameters.affectedByDistance !== undefined ) ? parameters.affectedByDistance : !this.useScreenCoordinates; - this.scaleByViewport = ( parameters.scaleByViewport !== undefined ) ? parameters.scaleByViewport : !this.affectedByDistance; - this.alignment = ( parameters.alignment instanceof THREE.Vector2 ) ? parameters.alignment : THREE.SpriteAlignment.center; - - this.rotation3d = this.rotation; - this.rotation = 0; - this.opacity = 1; - - this.uvOffset = new THREE.Vector2( 0, 0 ); - this.uvScale = new THREE.Vector2( 1, 1 ); - -}; - -THREE.Sprite.prototype = new THREE.Object3D(); -THREE.Sprite.prototype.constructor = THREE.Sprite; - - -/* - * Custom update matrix - */ - -THREE.Sprite.prototype.updateMatrix = function () { - - this.matrix.setPosition( this.position ); - - this.rotation3d.set( 0, 0, this.rotation ); - this.matrix.setRotationFromEuler( this.rotation3d ); - - if ( this.scale.x !== 1 || this.scale.y !== 1 ) { - - this.matrix.scale( this.scale ); - this.boundRadiusScale = Math.max( this.scale.x, this.scale.y ); - - } - - this.matrixWorldNeedsUpdate = true; - -}; - -/* - * Alignment - */ - -THREE.SpriteAlignment = {}; -THREE.SpriteAlignment.topLeft = new THREE.Vector2( 1, -1 ); -THREE.SpriteAlignment.topCenter = new THREE.Vector2( 0, -1 ); -THREE.SpriteAlignment.topRight = new THREE.Vector2( -1, -1 ); -THREE.SpriteAlignment.centerLeft = new THREE.Vector2( 1, 0 ); -THREE.SpriteAlignment.center = new THREE.Vector2( 0, 0 ); -THREE.SpriteAlignment.centerRight = new THREE.Vector2( -1, 0 ); -THREE.SpriteAlignment.bottomLeft = new THREE.Vector2( 1, 1 ); -THREE.SpriteAlignment.bottomCenter = new THREE.Vector2( 0, 1 ); -THREE.SpriteAlignment.bottomRight = new THREE.Vector2( -1, 1 ); -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.Scene = function () { - - THREE.Object3D.call( this ); - - this.fog = null; - this.overrideMaterial = null; - - this.matrixAutoUpdate = false; - - this.__objects = []; - this.__lights = []; - - this.__objectsAdded = []; - this.__objectsRemoved = []; - -}; - -THREE.Scene.prototype = new THREE.Object3D(); -THREE.Scene.prototype.constructor = THREE.Scene; - -THREE.Scene.prototype.__addObject = function ( object ) { - - if ( object instanceof THREE.Light ) { - - if ( this.__lights.indexOf( object ) === - 1 ) { - - this.__lights.push( object ); - - } - - } else if ( !( object instanceof THREE.Camera/* || object instanceof THREE.Bone*/ ) ) { - - if ( this.__objects.indexOf( object ) === - 1 ) { - - this.__objects.push( object ); - this.__objectsAdded.push( object ); - - // check if previously removed - - var i = this.__objectsRemoved.indexOf( object ); - - if ( i !== -1 ) { - - this.__objectsRemoved.splice( i, 1 ); - - } - - } - - } - - for ( var c = 0; c < object.children.length; c ++ ) { - - this.__addObject( object.children[ c ] ); - - } - -}; - -THREE.Scene.prototype.__removeObject = function ( object ) { - - if ( object instanceof THREE.Light ) { - - var i = this.__lights.indexOf( object ); - - if ( i !== -1 ) { - - this.__lights.splice( i, 1 ); - - } - - } else if ( !( object instanceof THREE.Camera ) ) { - - var i = this.__objects.indexOf( object ); - - if( i !== -1 ) { - - this.__objects.splice( i, 1 ); - this.__objectsRemoved.push( object ); - - // check if previously added - - var ai = this.__objectsAdded.indexOf( object ); - - if ( ai !== -1 ) { - - this.__objectsAdded.splice( ai, 1 ); - - } - - } - - } - - for ( var c = 0; c < object.children.length; c ++ ) { - - this.__removeObject( object.children[ c ] ); - - } - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.Fog = function ( hex, near, far ) { - - this.color = new THREE.Color( hex ); - - this.near = ( near !== undefined ) ? near : 1; - this.far = ( far !== undefined ) ? far : 1000; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.FogExp2 = function ( hex, density ) { - - this.color = new THREE.Color( hex ); - this.density = ( density !== undefined ) ? density : 0.00025; - -}; -/** - * @author alteredq / http://alteredqualia.com/ - * @author mrdoob / http://mrdoob.com/ - * @author mikael emtinger / http://gomo.se/ - */ - -THREE.ShaderChunk = { - - // FOG - - fog_pars_fragment: [ - - "#ifdef USE_FOG", - - "uniform vec3 fogColor;", - - "#ifdef FOG_EXP2", - - "uniform float fogDensity;", - - "#else", - - "uniform float fogNear;", - "uniform float fogFar;", - - "#endif", - - "#endif" - - ].join("\n"), - - fog_fragment: [ - - "#ifdef USE_FOG", - - "float depth = gl_FragCoord.z / gl_FragCoord.w;", - - "#ifdef FOG_EXP2", - - "const float LOG2 = 1.442695;", - "float fogFactor = exp2( - fogDensity * fogDensity * depth * depth * LOG2 );", - "fogFactor = 1.0 - clamp( fogFactor, 0.0, 1.0 );", - - "#else", - - "float fogFactor = smoothstep( fogNear, fogFar, depth );", - - "#endif", - - "gl_FragColor = mix( gl_FragColor, vec4( fogColor, gl_FragColor.w ), fogFactor );", - - "#endif" - - ].join("\n"), - - // ENVIRONMENT MAP - - envmap_pars_fragment: [ - - "#ifdef USE_ENVMAP", - - "varying vec3 vReflect;", - - "uniform float reflectivity;", - "uniform samplerCube envMap;", - "uniform float flipEnvMap;", - "uniform int combine;", - - "#endif" - - ].join("\n"), - - envmap_fragment: [ - - "#ifdef USE_ENVMAP", - - "#ifdef DOUBLE_SIDED", - - "float flipNormal = ( -1.0 + 2.0 * float( gl_FrontFacing ) );", - "vec4 cubeColor = textureCube( envMap, flipNormal * vec3( flipEnvMap * vReflect.x, vReflect.yz ) );", - - "#else", - - "vec4 cubeColor = textureCube( envMap, vec3( flipEnvMap * vReflect.x, vReflect.yz ) );", - - "#endif", - - "#ifdef GAMMA_INPUT", - - "cubeColor.xyz *= cubeColor.xyz;", - - "#endif", - - "if ( combine == 1 ) {", - - "gl_FragColor.xyz = mix( gl_FragColor.xyz, cubeColor.xyz, reflectivity );", - - "} else {", - - "gl_FragColor.xyz = gl_FragColor.xyz * cubeColor.xyz;", - - "}", - - "#endif" - - ].join("\n"), - - envmap_pars_vertex: [ - - "#ifdef USE_ENVMAP", - - "varying vec3 vReflect;", - - "uniform float refractionRatio;", - "uniform bool useRefract;", - - "#endif" - - ].join("\n"), - - envmap_vertex : [ - - "#ifdef USE_ENVMAP", - - "vec4 mPosition = objectMatrix * vec4( position, 1.0 );", - "vec3 nWorld = mat3( objectMatrix[ 0 ].xyz, objectMatrix[ 1 ].xyz, objectMatrix[ 2 ].xyz ) * normal;", - - "if ( useRefract ) {", - - "vReflect = refract( normalize( mPosition.xyz - cameraPosition ), normalize( nWorld.xyz ), refractionRatio );", - - "} else {", - - "vReflect = reflect( normalize( mPosition.xyz - cameraPosition ), normalize( nWorld.xyz ) );", - - "}", - - "#endif" - - ].join("\n"), - - // COLOR MAP (particles) - - map_particle_pars_fragment: [ - - "#ifdef USE_MAP", - - "uniform sampler2D map;", - - "#endif" - - ].join("\n"), - - - map_particle_fragment: [ - - "#ifdef USE_MAP", - - "gl_FragColor = gl_FragColor * texture2D( map, gl_PointCoord );", - - "#endif" - - ].join("\n"), - - // COLOR MAP (triangles) - - map_pars_vertex: [ - - "#ifdef USE_MAP", - - "varying vec2 vUv;", - "uniform vec4 offsetRepeat;", - - "#endif" - - ].join("\n"), - - map_pars_fragment: [ - - "#ifdef USE_MAP", - - "varying vec2 vUv;", - "uniform sampler2D map;", - - "#endif" - - ].join("\n"), - - map_vertex: [ - - "#ifdef USE_MAP", - - "vUv = uv * offsetRepeat.zw + offsetRepeat.xy;", - - "#endif" - - ].join("\n"), - - map_fragment: [ - - "#ifdef USE_MAP", - - "#ifdef GAMMA_INPUT", - - "vec4 texelColor = texture2D( map, vUv );", - "texelColor.xyz *= texelColor.xyz;", - - "gl_FragColor = gl_FragColor * texelColor;", - - "#else", - - "gl_FragColor = gl_FragColor * texture2D( map, vUv );", - - "#endif", - - "#endif" - - ].join("\n"), - - // LIGHT MAP - - lightmap_pars_fragment: [ - - "#ifdef USE_LIGHTMAP", - - "varying vec2 vUv2;", - "uniform sampler2D lightMap;", - - "#endif" - - ].join("\n"), - - lightmap_pars_vertex: [ - - "#ifdef USE_LIGHTMAP", - - "varying vec2 vUv2;", - - "#endif" - - ].join("\n"), - - lightmap_fragment: [ - - "#ifdef USE_LIGHTMAP", - - "gl_FragColor = gl_FragColor * texture2D( lightMap, vUv2 );", - - "#endif" - - ].join("\n"), - - lightmap_vertex: [ - - "#ifdef USE_LIGHTMAP", - - "vUv2 = uv2;", - - "#endif" - - ].join("\n"), - - // LIGHTS LAMBERT - - lights_lambert_pars_vertex: [ - - "uniform vec3 ambient;", - "uniform vec3 diffuse;", - "uniform vec3 emissive;", - - "uniform vec3 ambientLightColor;", - - "#if MAX_DIR_LIGHTS > 0", - - "uniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];", - "uniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "uniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];", - "uniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];", - "uniform float pointLightDistance[ MAX_POINT_LIGHTS ];", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "uniform vec3 spotLightColor[ MAX_SPOT_LIGHTS ];", - "uniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];", - "uniform vec3 spotLightDirection[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightDistance[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightAngle[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightExponent[ MAX_SPOT_LIGHTS ];", - - "#endif", - - "#ifdef WRAP_AROUND", - - "uniform vec3 wrapRGB;", - - "#endif" - - ].join("\n"), - - lights_lambert_vertex: [ - - "vLightFront = vec3( 0.0 );", - - "#ifdef DOUBLE_SIDED", - - "vLightBack = vec3( 0.0 );", - - "#endif", - - "transformedNormal = normalize( transformedNormal );", - - "#if MAX_DIR_LIGHTS > 0", - - "for( int i = 0; i < MAX_DIR_LIGHTS; i ++ ) {", - - "vec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );", - "vec3 dirVector = normalize( lDirection.xyz );", - - "float dotProduct = dot( transformedNormal, dirVector );", - "vec3 directionalLightWeighting = vec3( max( dotProduct, 0.0 ) );", - - "#ifdef DOUBLE_SIDED", - - "vec3 directionalLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );", - - "#ifdef WRAP_AROUND", - - "vec3 directionalLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );", - - "#endif", - - "#endif", - - "#ifdef WRAP_AROUND", - - "vec3 directionalLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );", - "directionalLightWeighting = mix( directionalLightWeighting, directionalLightWeightingHalf, wrapRGB );", - - "#ifdef DOUBLE_SIDED", - - "directionalLightWeightingBack = mix( directionalLightWeightingBack, directionalLightWeightingHalfBack, wrapRGB );", - - "#endif", - - "#endif", - - "vLightFront += directionalLightColor[ i ] * directionalLightWeighting;", - - "#ifdef DOUBLE_SIDED", - - "vLightBack += directionalLightColor[ i ] * directionalLightWeightingBack;", - - "#endif", - - "}", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "for( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {", - - "vec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz - mvPosition.xyz;", - - "float lDistance = 1.0;", - "if ( pointLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );", - - "lVector = normalize( lVector );", - "float dotProduct = dot( transformedNormal, lVector );", - - "vec3 pointLightWeighting = vec3( max( dotProduct, 0.0 ) );", - - "#ifdef DOUBLE_SIDED", - - "vec3 pointLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );", - - "#ifdef WRAP_AROUND", - - "vec3 pointLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );", - - "#endif", - - "#endif", - - "#ifdef WRAP_AROUND", - - "vec3 pointLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );", - "pointLightWeighting = mix( pointLightWeighting, pointLightWeightingHalf, wrapRGB );", - - "#ifdef DOUBLE_SIDED", - - "pointLightWeightingBack = mix( pointLightWeightingBack, pointLightWeightingHalfBack, wrapRGB );", - - "#endif", - - "#endif", - - "vLightFront += pointLightColor[ i ] * pointLightWeighting * lDistance;", - - "#ifdef DOUBLE_SIDED", - - "vLightBack += pointLightColor[ i ] * pointLightWeightingBack * lDistance;", - - "#endif", - - "}", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "for( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {", - - "vec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz - mvPosition.xyz;", - - "lVector = normalize( lVector );", - - "float spotEffect = dot( spotLightDirection[ i ], normalize( spotLightPosition[ i ] - mPosition.xyz ) );", - - "if ( spotEffect > spotLightAngle[ i ] ) {", - - "spotEffect = pow( spotEffect, spotLightExponent[ i ] );", - - "float lDistance = 1.0;", - "if ( spotLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );", - - "float dotProduct = dot( transformedNormal, lVector );", - "vec3 spotLightWeighting = vec3( max( dotProduct, 0.0 ) );", - - "#ifdef DOUBLE_SIDED", - - "vec3 spotLightWeightingBack = vec3( max( -dotProduct, 0.0 ) );", - - "#ifdef WRAP_AROUND", - - "vec3 spotLightWeightingHalfBack = vec3( max( -0.5 * dotProduct + 0.5, 0.0 ) );", - - "#endif", - - "#endif", - - "#ifdef WRAP_AROUND", - - "vec3 spotLightWeightingHalf = vec3( max( 0.5 * dotProduct + 0.5, 0.0 ) );", - "spotLightWeighting = mix( spotLightWeighting, spotLightWeightingHalf, wrapRGB );", - - "#ifdef DOUBLE_SIDED", - - "spotLightWeightingBack = mix( spotLightWeightingBack, spotLightWeightingHalfBack, wrapRGB );", - - "#endif", - - "#endif", - - "vLightFront += spotLightColor[ i ] * spotLightWeighting * lDistance * spotEffect;", - - "#ifdef DOUBLE_SIDED", - - "vLightBack += spotLightColor[ i ] * spotLightWeightingBack * lDistance * spotEffect;", - - "#endif", - - "}", - - "}", - - "#endif", - - "vLightFront = vLightFront * diffuse + ambient * ambientLightColor + emissive;", - - "#ifdef DOUBLE_SIDED", - - "vLightBack = vLightBack * diffuse + ambient * ambientLightColor + emissive;", - - "#endif" - - ].join("\n"), - - // LIGHTS PHONG - - lights_phong_pars_vertex: [ - - "#ifndef PHONG_PER_PIXEL", - - "#if MAX_POINT_LIGHTS > 0", - - "uniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];", - "uniform float pointLightDistance[ MAX_POINT_LIGHTS ];", - - "varying vec4 vPointLight[ MAX_POINT_LIGHTS ];", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "uniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightDistance[ MAX_SPOT_LIGHTS ];", - - "varying vec4 vSpotLight[ MAX_SPOT_LIGHTS ];", - - "#endif", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "varying vec3 vWorldPosition;", - - "#endif" - - ].join("\n"), - - - lights_phong_vertex: [ - - "#ifndef PHONG_PER_PIXEL", - - "#if MAX_POINT_LIGHTS > 0", - - "for( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {", - - "vec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz - mvPosition.xyz;", - - "float lDistance = 1.0;", - "if ( pointLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );", - - "vPointLight[ i ] = vec4( lVector, lDistance );", - - "}", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "for( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {", - - "vec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz - mvPosition.xyz;", - - "float lDistance = 1.0;", - "if ( spotLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );", - - "vSpotLight[ i ] = vec4( lVector, lDistance );", - - "}", - - "#endif", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "vWorldPosition = mPosition.xyz;", - - "#endif" - - ].join("\n"), - - lights_phong_pars_fragment: [ - - "uniform vec3 ambientLightColor;", - - "#if MAX_DIR_LIGHTS > 0", - - "uniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];", - "uniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "uniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];", - - "#ifdef PHONG_PER_PIXEL", - - "uniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];", - "uniform float pointLightDistance[ MAX_POINT_LIGHTS ];", - - "#else", - - "varying vec4 vPointLight[ MAX_POINT_LIGHTS ];", - - "#endif", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "uniform vec3 spotLightColor[ MAX_SPOT_LIGHTS ];", - "uniform vec3 spotLightPosition[ MAX_SPOT_LIGHTS ];", - "uniform vec3 spotLightDirection[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightAngle[ MAX_SPOT_LIGHTS ];", - "uniform float spotLightExponent[ MAX_SPOT_LIGHTS ];", - - "#ifdef PHONG_PER_PIXEL", - - "uniform float spotLightDistance[ MAX_SPOT_LIGHTS ];", - - "#else", - - "varying vec4 vSpotLight[ MAX_SPOT_LIGHTS ];", - - "#endif", - - "varying vec3 vWorldPosition;", - - "#endif", - - "#ifdef WRAP_AROUND", - - "uniform vec3 wrapRGB;", - - "#endif", - - "varying vec3 vViewPosition;", - "varying vec3 vNormal;" - - ].join("\n"), - - lights_phong_fragment: [ - - "vec3 normal = normalize( vNormal );", - "vec3 viewPosition = normalize( vViewPosition );", - - "#ifdef DOUBLE_SIDED", - - "normal = normal * ( -1.0 + 2.0 * float( gl_FrontFacing ) );", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "vec3 pointDiffuse = vec3( 0.0 );", - "vec3 pointSpecular = vec3( 0.0 );", - - "for ( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {", - - "#ifdef PHONG_PER_PIXEL", - - "vec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz + vViewPosition.xyz;", - - "float lDistance = 1.0;", - "if ( pointLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );", - - "lVector = normalize( lVector );", - - "#else", - - "vec3 lVector = normalize( vPointLight[ i ].xyz );", - "float lDistance = vPointLight[ i ].w;", - - "#endif", - - // diffuse - - "float dotProduct = dot( normal, lVector );", - - "#ifdef WRAP_AROUND", - - "float pointDiffuseWeightFull = max( dotProduct, 0.0 );", - "float pointDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );", - - "vec3 pointDiffuseWeight = mix( vec3 ( pointDiffuseWeightFull ), vec3( pointDiffuseWeightHalf ), wrapRGB );", - - "#else", - - "float pointDiffuseWeight = max( dotProduct, 0.0 );", - - "#endif", - - "pointDiffuse += diffuse * pointLightColor[ i ] * pointDiffuseWeight * lDistance;", - - // specular - - "vec3 pointHalfVector = normalize( lVector + viewPosition );", - "float pointDotNormalHalf = max( dot( normal, pointHalfVector ), 0.0 );", - "float pointSpecularWeight = max( pow( pointDotNormalHalf, shininess ), 0.0 );", - - "#ifdef PHYSICALLY_BASED_SHADING", - - // 2.0 => 2.0001 is hack to work around ANGLE bug - - "float specularNormalization = ( shininess + 2.0001 ) / 8.0;", - - "vec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( lVector, pointHalfVector ), 5.0 );", - "pointSpecular += schlick * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * lDistance * specularNormalization;", - - "#else", - - "pointSpecular += specular * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * lDistance;", - - "#endif", - - "}", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "vec3 spotDiffuse = vec3( 0.0 );", - "vec3 spotSpecular = vec3( 0.0 );", - - "for ( int i = 0; i < MAX_SPOT_LIGHTS; i ++ ) {", - - "#ifdef PHONG_PER_PIXEL", - - "vec4 lPosition = viewMatrix * vec4( spotLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz + vViewPosition.xyz;", - - "float lDistance = 1.0;", - "if ( spotLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / spotLightDistance[ i ] ), 1.0 );", - - "lVector = normalize( lVector );", - - "#else", - - "vec3 lVector = normalize( vSpotLight[ i ].xyz );", - "float lDistance = vSpotLight[ i ].w;", - - "#endif", - - "float spotEffect = dot( spotLightDirection[ i ], normalize( spotLightPosition[ i ] - vWorldPosition ) );", - - "if ( spotEffect > spotLightAngle[ i ] ) {", - - "spotEffect = pow( spotEffect, spotLightExponent[ i ] );", - - // diffuse - - "float dotProduct = dot( normal, lVector );", - - "#ifdef WRAP_AROUND", - - "float spotDiffuseWeightFull = max( dotProduct, 0.0 );", - "float spotDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );", - - "vec3 spotDiffuseWeight = mix( vec3 ( spotDiffuseWeightFull ), vec3( spotDiffuseWeightHalf ), wrapRGB );", - - "#else", - - "float spotDiffuseWeight = max( dotProduct, 0.0 );", - - "#endif", - - "spotDiffuse += diffuse * spotLightColor[ i ] * spotDiffuseWeight * lDistance * spotEffect;", - - // specular - - "vec3 spotHalfVector = normalize( lVector + viewPosition );", - "float spotDotNormalHalf = max( dot( normal, spotHalfVector ), 0.0 );", - "float spotSpecularWeight = max( pow( spotDotNormalHalf, shininess ), 0.0 );", - - "#ifdef PHYSICALLY_BASED_SHADING", - - // 2.0 => 2.0001 is hack to work around ANGLE bug - - "float specularNormalization = ( shininess + 2.0001 ) / 8.0;", - - "vec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( lVector, spotHalfVector ), 5.0 );", - "spotSpecular += schlick * spotLightColor[ i ] * spotSpecularWeight * spotDiffuseWeight * lDistance * specularNormalization * spotEffect;", - - "#else", - - "spotSpecular += specular * spotLightColor[ i ] * spotSpecularWeight * spotDiffuseWeight * lDistance * spotEffect;", - - "#endif", - - "}", - - "}", - - "#endif", - - "#if MAX_DIR_LIGHTS > 0", - - "vec3 dirDiffuse = vec3( 0.0 );", - "vec3 dirSpecular = vec3( 0.0 );" , - - "for( int i = 0; i < MAX_DIR_LIGHTS; i ++ ) {", - - "vec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );", - "vec3 dirVector = normalize( lDirection.xyz );", - - // diffuse - - "float dotProduct = dot( normal, dirVector );", - - "#ifdef WRAP_AROUND", - - "float dirDiffuseWeightFull = max( dotProduct, 0.0 );", - "float dirDiffuseWeightHalf = max( 0.5 * dotProduct + 0.5, 0.0 );", - - "vec3 dirDiffuseWeight = mix( vec3( dirDiffuseWeightFull ), vec3( dirDiffuseWeightHalf ), wrapRGB );", - - "#else", - - "float dirDiffuseWeight = max( dotProduct, 0.0 );", - - "#endif", - - "dirDiffuse += diffuse * directionalLightColor[ i ] * dirDiffuseWeight;", - - // specular - - "vec3 dirHalfVector = normalize( dirVector + viewPosition );", - "float dirDotNormalHalf = max( dot( normal, dirHalfVector ), 0.0 );", - "float dirSpecularWeight = max( pow( dirDotNormalHalf, shininess ), 0.0 );", - - "#ifdef PHYSICALLY_BASED_SHADING", - - /* - // fresnel term from skin shader - "const float F0 = 0.128;", - - "float base = 1.0 - dot( viewPosition, dirHalfVector );", - "float exponential = pow( base, 5.0 );", - - "float fresnel = exponential + F0 * ( 1.0 - exponential );", - */ - - /* - // fresnel term from fresnel shader - "const float mFresnelBias = 0.08;", - "const float mFresnelScale = 0.3;", - "const float mFresnelPower = 5.0;", - - "float fresnel = mFresnelBias + mFresnelScale * pow( 1.0 + dot( normalize( -viewPosition ), normal ), mFresnelPower );", - */ - - // 2.0 => 2.0001 is hack to work around ANGLE bug - - "float specularNormalization = ( shininess + 2.0001 ) / 8.0;", - - //"dirSpecular += specular * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight * specularNormalization * fresnel;", - - "vec3 schlick = specular + vec3( 1.0 - specular ) * pow( 1.0 - dot( dirVector, dirHalfVector ), 5.0 );", - "dirSpecular += schlick * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight * specularNormalization;", - - "#else", - - "dirSpecular += specular * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight;", - - "#endif", - - "}", - - "#endif", - - "vec3 totalDiffuse = vec3( 0.0 );", - "vec3 totalSpecular = vec3( 0.0 );", - - "#if MAX_DIR_LIGHTS > 0", - - "totalDiffuse += dirDiffuse;", - "totalSpecular += dirSpecular;", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "totalDiffuse += pointDiffuse;", - "totalSpecular += pointSpecular;", - - "#endif", - - "#if MAX_SPOT_LIGHTS > 0", - - "totalDiffuse += spotDiffuse;", - "totalSpecular += spotSpecular;", - - "#endif", - - "#ifdef METAL", - - "gl_FragColor.xyz = gl_FragColor.xyz * ( emissive + totalDiffuse + ambientLightColor * ambient + totalSpecular );", - - "#else", - - "gl_FragColor.xyz = gl_FragColor.xyz * ( emissive + totalDiffuse + ambientLightColor * ambient ) + totalSpecular;", - - "#endif" - - ].join("\n"), - - // VERTEX COLORS - - color_pars_fragment: [ - - "#ifdef USE_COLOR", - - "varying vec3 vColor;", - - "#endif" - - ].join("\n"), - - - color_fragment: [ - - "#ifdef USE_COLOR", - - "gl_FragColor = gl_FragColor * vec4( vColor, opacity );", - - "#endif" - - ].join("\n"), - - color_pars_vertex: [ - - "#ifdef USE_COLOR", - - "varying vec3 vColor;", - - "#endif" - - ].join("\n"), - - - color_vertex: [ - - "#ifdef USE_COLOR", - - "#ifdef GAMMA_INPUT", - - "vColor = color * color;", - - "#else", - - "vColor = color;", - - "#endif", - - "#endif" - - ].join("\n"), - - // SKINNING - - skinning_pars_vertex: [ - - "#ifdef USE_SKINNING", - - "uniform mat4 boneGlobalMatrices[ MAX_BONES ];", - - "#endif" - - ].join("\n"), - - skinning_vertex: [ - - "#ifdef USE_SKINNING", - - "gl_Position = ( boneGlobalMatrices[ int( skinIndex.x ) ] * skinVertexA ) * skinWeight.x;", - "gl_Position += ( boneGlobalMatrices[ int( skinIndex.y ) ] * skinVertexB ) * skinWeight.y;", - - "gl_Position = projectionMatrix * modelViewMatrix * gl_Position;", - - "#endif" - - ].join("\n"), - - // MORPHING - - morphtarget_pars_vertex: [ - - "#ifdef USE_MORPHTARGETS", - - "#ifndef USE_MORPHNORMALS", - - "uniform float morphTargetInfluences[ 8 ];", - - "#else", - - "uniform float morphTargetInfluences[ 4 ];", - - "#endif", - - "#endif" - - ].join("\n"), - - morphtarget_vertex: [ - - "#ifdef USE_MORPHTARGETS", - - "vec3 morphed = vec3( 0.0 );", - "morphed += ( morphTarget0 - position ) * morphTargetInfluences[ 0 ];", - "morphed += ( morphTarget1 - position ) * morphTargetInfluences[ 1 ];", - "morphed += ( morphTarget2 - position ) * morphTargetInfluences[ 2 ];", - "morphed += ( morphTarget3 - position ) * morphTargetInfluences[ 3 ];", - - "#ifndef USE_MORPHNORMALS", - - "morphed += ( morphTarget4 - position ) * morphTargetInfluences[ 4 ];", - "morphed += ( morphTarget5 - position ) * morphTargetInfluences[ 5 ];", - "morphed += ( morphTarget6 - position ) * morphTargetInfluences[ 6 ];", - "morphed += ( morphTarget7 - position ) * morphTargetInfluences[ 7 ];", - - "#endif", - - "morphed += position;", - - "gl_Position = projectionMatrix * modelViewMatrix * vec4( morphed, 1.0 );", - - "#endif" - - ].join("\n"), - - default_vertex : [ - - "#ifndef USE_MORPHTARGETS", - "#ifndef USE_SKINNING", - - "gl_Position = projectionMatrix * mvPosition;", - - "#endif", - "#endif" - - ].join("\n"), - - morphnormal_vertex: [ - - "#ifdef USE_MORPHNORMALS", - - "vec3 morphedNormal = vec3( 0.0 );", - - "morphedNormal += ( morphNormal0 - normal ) * morphTargetInfluences[ 0 ];", - "morphedNormal += ( morphNormal1 - normal ) * morphTargetInfluences[ 1 ];", - "morphedNormal += ( morphNormal2 - normal ) * morphTargetInfluences[ 2 ];", - "morphedNormal += ( morphNormal3 - normal ) * morphTargetInfluences[ 3 ];", - - "morphedNormal += normal;", - - "vec3 transformedNormal = normalMatrix * morphedNormal;", - - "#else", - - "vec3 transformedNormal = normalMatrix * normal;", - - "#endif" - - ].join("\n"), - - // SHADOW MAP - - // based on SpiderGL shadow map and Fabien Sanglard's GLSL shadow mapping examples - // http://spidergl.org/example.php?id=6 - // http://fabiensanglard.net/shadowmapping - - shadowmap_pars_fragment: [ - - "#ifdef USE_SHADOWMAP", - - "uniform sampler2D shadowMap[ MAX_SHADOWS ];", - "uniform vec2 shadowMapSize[ MAX_SHADOWS ];", - - "uniform float shadowDarkness[ MAX_SHADOWS ];", - "uniform float shadowBias[ MAX_SHADOWS ];", - - "varying vec4 vShadowCoord[ MAX_SHADOWS ];", - - "float unpackDepth( const in vec4 rgba_depth ) {", - - "const vec4 bit_shift = vec4( 1.0 / ( 256.0 * 256.0 * 256.0 ), 1.0 / ( 256.0 * 256.0 ), 1.0 / 256.0, 1.0 );", - "float depth = dot( rgba_depth, bit_shift );", - "return depth;", - - "}", - - "#endif" - - ].join("\n"), - - shadowmap_fragment: [ - - "#ifdef USE_SHADOWMAP", - - "#ifdef SHADOWMAP_DEBUG", - - "vec3 frustumColors[3];", - "frustumColors[0] = vec3( 1.0, 0.5, 0.0 );", - "frustumColors[1] = vec3( 0.0, 1.0, 0.8 );", - "frustumColors[2] = vec3( 0.0, 0.5, 1.0 );", - - "#endif", - - "#ifdef SHADOWMAP_CASCADE", - - "int inFrustumCount = 0;", - - "#endif", - - "float fDepth;", - "vec3 shadowColor = vec3( 1.0 );", - - "for( int i = 0; i < MAX_SHADOWS; i ++ ) {", - - "vec3 shadowCoord = vShadowCoord[ i ].xyz / vShadowCoord[ i ].w;", - - // "if ( something && something )" breaks ATI OpenGL shader compiler - // "if ( all( something, something ) )" using this instead - - "bvec4 inFrustumVec = bvec4 ( shadowCoord.x >= 0.0, shadowCoord.x <= 1.0, shadowCoord.y >= 0.0, shadowCoord.y <= 1.0 );", - "bool inFrustum = all( inFrustumVec );", - - // don't shadow pixels outside of light frustum - // use just first frustum (for cascades) - // don't shadow pixels behind far plane of light frustum - - "#ifdef SHADOWMAP_CASCADE", - - "inFrustumCount += int( inFrustum );", - "bvec3 frustumTestVec = bvec3( inFrustum, inFrustumCount == 1, shadowCoord.z <= 1.0 );", - - "#else", - - "bvec2 frustumTestVec = bvec2( inFrustum, shadowCoord.z <= 1.0 );", - - "#endif", - - "bool frustumTest = all( frustumTestVec );", - - "if ( frustumTest ) {", - - "shadowCoord.z += shadowBias[ i ];", - - "#ifdef SHADOWMAP_SOFT", - - // Percentage-close filtering - // (9 pixel kernel) - // http://fabiensanglard.net/shadowmappingPCF/ - - "float shadow = 0.0;", - - /* - // nested loops breaks shader compiler / validator on some ATI cards when using OpenGL - // must enroll loop manually - - "for ( float y = -1.25; y <= 1.25; y += 1.25 )", - "for ( float x = -1.25; x <= 1.25; x += 1.25 ) {", - - "vec4 rgbaDepth = texture2D( shadowMap[ i ], vec2( x * xPixelOffset, y * yPixelOffset ) + shadowCoord.xy );", - - // doesn't seem to produce any noticeable visual difference compared to simple "texture2D" lookup - //"vec4 rgbaDepth = texture2DProj( shadowMap[ i ], vec4( vShadowCoord[ i ].w * ( vec2( x * xPixelOffset, y * yPixelOffset ) + shadowCoord.xy ), 0.05, vShadowCoord[ i ].w ) );", - - "float fDepth = unpackDepth( rgbaDepth );", - - "if ( fDepth < shadowCoord.z )", - "shadow += 1.0;", - - "}", - - "shadow /= 9.0;", - - */ - - "const float shadowDelta = 1.0 / 9.0;", - - "float xPixelOffset = 1.0 / shadowMapSize[ i ].x;", - "float yPixelOffset = 1.0 / shadowMapSize[ i ].y;", - - "float dx0 = -1.25 * xPixelOffset;", - "float dy0 = -1.25 * yPixelOffset;", - "float dx1 = 1.25 * xPixelOffset;", - "float dy1 = 1.25 * yPixelOffset;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, dy0 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( 0.0, dy0 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, dy0 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, 0.0 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, 0.0 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx0, dy1 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( 0.0, dy1 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "fDepth = unpackDepth( texture2D( shadowMap[ i ], shadowCoord.xy + vec2( dx1, dy1 ) ) );", - "if ( fDepth < shadowCoord.z ) shadow += shadowDelta;", - - "shadowColor = shadowColor * vec3( ( 1.0 - shadowDarkness[ i ] * shadow ) );", - - "#else", - - "vec4 rgbaDepth = texture2D( shadowMap[ i ], shadowCoord.xy );", - "float fDepth = unpackDepth( rgbaDepth );", - - "if ( fDepth < shadowCoord.z )", - - // spot with multiple shadows is darker - - "shadowColor = shadowColor * vec3( 1.0 - shadowDarkness[ i ] );", - - // spot with multiple shadows has the same color as single shadow spot - - //"shadowColor = min( shadowColor, vec3( shadowDarkness[ i ] ) );", - - "#endif", - - "}", - - - "#ifdef SHADOWMAP_DEBUG", - - "#ifdef SHADOWMAP_CASCADE", - - "if ( inFrustum && inFrustumCount == 1 ) gl_FragColor.xyz *= frustumColors[ i ];", - - "#else", - - "if ( inFrustum ) gl_FragColor.xyz *= frustumColors[ i ];", - - "#endif", - - "#endif", - - "}", - - "#ifdef GAMMA_OUTPUT", - - "shadowColor *= shadowColor;", - - "#endif", - - "gl_FragColor.xyz = gl_FragColor.xyz * shadowColor;", - - "#endif" - - ].join("\n"), - - shadowmap_pars_vertex: [ - - "#ifdef USE_SHADOWMAP", - - "varying vec4 vShadowCoord[ MAX_SHADOWS ];", - "uniform mat4 shadowMatrix[ MAX_SHADOWS ];", - - "#endif" - - ].join("\n"), - - shadowmap_vertex: [ - - "#ifdef USE_SHADOWMAP", - - "for( int i = 0; i < MAX_SHADOWS; i ++ ) {", - - "#ifdef USE_MORPHTARGETS", - - "vShadowCoord[ i ] = shadowMatrix[ i ] * objectMatrix * vec4( morphed, 1.0 );", - - "#else", - - "vShadowCoord[ i ] = shadowMatrix[ i ] * objectMatrix * vec4( position, 1.0 );", - - "#endif", - - "}", - - "#endif" - - ].join("\n"), - - // ALPHATEST - - alphatest_fragment: [ - - "#ifdef ALPHATEST", - - "if ( gl_FragColor.a < ALPHATEST ) discard;", - - "#endif" - - ].join("\n"), - - // LINEAR SPACE - - linear_to_gamma_fragment: [ - - "#ifdef GAMMA_OUTPUT", - - "gl_FragColor.xyz = sqrt( gl_FragColor.xyz );", - - "#endif" - - ].join("\n") //BH, - - -}; - -THREE.UniformsUtils = { - - merge: function ( uniforms ) { - - var u, p, tmp, merged = {}; - - for ( u = 0; u < uniforms.length; u++ ) { - - tmp = this.clone( uniforms[ u ] ); - - for ( p in tmp ) { - - merged[ p ] = tmp[ p ]; - - } - - } - - return merged; - - }, - - clone: function ( uniforms_src ) { - - var u, p, parameter, parameter_src, uniforms_dst = {}; - - for ( u in uniforms_src ) { - - uniforms_dst[ u ] = {}; - - for ( p in uniforms_src[ u ] ) { - - parameter_src = uniforms_src[ u ][ p ]; - - if ( parameter_src instanceof THREE.Color || - parameter_src instanceof THREE.Vector2 || - parameter_src instanceof THREE.Vector3 || - parameter_src instanceof THREE.Vector4 || - parameter_src instanceof THREE.Matrix4 || - parameter_src instanceof THREE.Texture ) { - - uniforms_dst[ u ][ p ] = parameter_src.clone(); - - } else if ( parameter_src instanceof Array ) { - - uniforms_dst[ u ][ p ] = parameter_src.slice(); - - } else { - - uniforms_dst[ u ][ p ] = parameter_src; - - } - - } - - } - - return uniforms_dst; - - } - -}; - -THREE.UniformsLib = { - - common: { - - "diffuse" : { type: "c", value: new THREE.Color( 0xeeeeee ) }, - "opacity" : { type: "f", value: 1.0 }, - - "map" : { type: "t", value: 0, texture: null }, - "offsetRepeat" : { type: "v4", value: new THREE.Vector4( 0, 0, 1, 1 ) }, - - "lightMap" : { type: "t", value: 2, texture: null }, - - "envMap" : { type: "t", value: 1, texture: null }, - "flipEnvMap" : { type: "f", value: -1 }, - "useRefract" : { type: "i", value: 0 }, - "reflectivity" : { type: "f", value: 1.0 }, - "refractionRatio" : { type: "f", value: 0.98 }, - "combine" : { type: "i", value: 0 }, - - "morphTargetInfluences" : { type: "f", value: 0 } - - }, - - fog : { - - "fogDensity" : { type: "f", value: 0.00025 }, - "fogNear" : { type: "f", value: 1 }, - "fogFar" : { type: "f", value: 2000 }, - "fogColor" : { type: "c", value: new THREE.Color( 0xffffff ) } - - }, - - lights: { - - "ambientLightColor" : { type: "fv", value: [] }, - - "directionalLightDirection" : { type: "fv", value: [] }, - "directionalLightColor" : { type: "fv", value: [] }, - - "pointLightColor" : { type: "fv", value: [] }, - "pointLightPosition" : { type: "fv", value: [] }, - "pointLightDistance" : { type: "fv1", value: [] }, - - "spotLightColor" : { type: "fv", value: [] }, - "spotLightPosition" : { type: "fv", value: [] }, - "spotLightDirection" : { type: "fv", value: [] }, - "spotLightDistance" : { type: "fv1", value: [] }, - "spotLightAngle" : { type: "fv1", value: [] }, - "spotLightExponent" : { type: "fv1", value: [] } - - }, - - particle: { - - "psColor" : { type: "c", value: new THREE.Color( 0xeeeeee ) }, - "opacity" : { type: "f", value: 1.0 }, - "size" : { type: "f", value: 1.0 }, - "scale" : { type: "f", value: 1.0 }, - "map" : { type: "t", value: 0, texture: null }, - - "fogDensity" : { type: "f", value: 0.00025 }, - "fogNear" : { type: "f", value: 1 }, - "fogFar" : { type: "f", value: 2000 }, - "fogColor" : { type: "c", value: new THREE.Color( 0xffffff ) } - - }, - - shadowmap: { - - "shadowMap": { type: "tv", value: 6, texture: [] }, - "shadowMapSize": { type: "v2v", value: [] }, - - "shadowBias" : { type: "fv1", value: [] }, - "shadowDarkness": { type: "fv1", value: [] }, - - "shadowMatrix" : { type: "m4v", value: [] } - - } - -}; - -THREE.ShaderLib = { - - 'depth': { - - uniforms: { - - "mNear": { type: "f", value: 1.0 }, - "mFar" : { type: "f", value: 2000.0 }, - "opacity" : { type: "f", value: 1.0 } - - }, - - vertexShader: [ - - "void main() {", - - "gl_Position = projectionMatrix * modelViewMatrix * vec4( position, 1.0 );", - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform float mNear;", - "uniform float mFar;", - "uniform float opacity;", - - "void main() {", - - "float depth = gl_FragCoord.z / gl_FragCoord.w;", - "float color = 1.0 - smoothstep( mNear, mFar, depth );", - "gl_FragColor = vec4( vec3( color ), opacity );", - - "}" - - ].join("\n") - - }, - - 'normal': { - - uniforms: { - - "opacity" : { type: "f", value: 1.0 } - - }, - - vertexShader: [ - - "varying vec3 vNormal;", - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - "vNormal = normalMatrix * normal;", - - "gl_Position = projectionMatrix * mvPosition;", - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform float opacity;", - "varying vec3 vNormal;", - - "void main() {", - - "gl_FragColor = vec4( 0.5 * normalize( vNormal ) + 0.5, opacity );", - - "}" - - ].join("\n") - - }, - - 'basic': { - - uniforms: THREE.UniformsUtils.merge( [ - - THREE.UniformsLib[ "common" ], - THREE.UniformsLib[ "fog" ], - THREE.UniformsLib[ "shadowmap" ] - - ] ), - - vertexShader: [ - - THREE.ShaderChunk[ "map_pars_vertex" ], - THREE.ShaderChunk[ "lightmap_pars_vertex" ], - THREE.ShaderChunk[ "envmap_pars_vertex" ], - THREE.ShaderChunk[ "color_pars_vertex" ], - THREE.ShaderChunk[ "skinning_pars_vertex" ], - THREE.ShaderChunk[ "morphtarget_pars_vertex" ], - THREE.ShaderChunk[ "shadowmap_pars_vertex" ], - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - THREE.ShaderChunk[ "map_vertex" ], - THREE.ShaderChunk[ "lightmap_vertex" ], - THREE.ShaderChunk[ "envmap_vertex" ], - THREE.ShaderChunk[ "color_vertex" ], - THREE.ShaderChunk[ "skinning_vertex" ], - THREE.ShaderChunk[ "morphtarget_vertex" ], - THREE.ShaderChunk[ "default_vertex" ], - THREE.ShaderChunk[ "shadowmap_vertex" ], - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform vec3 diffuse;", - "uniform float opacity;", - - THREE.ShaderChunk[ "color_pars_fragment" ], - THREE.ShaderChunk[ "map_pars_fragment" ], - THREE.ShaderChunk[ "lightmap_pars_fragment" ], - THREE.ShaderChunk[ "envmap_pars_fragment" ], - THREE.ShaderChunk[ "fog_pars_fragment" ], - THREE.ShaderChunk[ "shadowmap_pars_fragment" ], - - "void main() {", - - "gl_FragColor = vec4( diffuse, opacity );", - - THREE.ShaderChunk[ "map_fragment" ], - THREE.ShaderChunk[ "alphatest_fragment" ], - THREE.ShaderChunk[ "lightmap_fragment" ], - THREE.ShaderChunk[ "color_fragment" ], - THREE.ShaderChunk[ "envmap_fragment" ], - THREE.ShaderChunk[ "shadowmap_fragment" ], - - THREE.ShaderChunk[ "linear_to_gamma_fragment" ], - - THREE.ShaderChunk[ "fog_fragment" ], - - "}" - - ].join("\n") - - }, - - 'lambert': { - - uniforms: THREE.UniformsUtils.merge( [ - - THREE.UniformsLib[ "common" ], - THREE.UniformsLib[ "fog" ], - THREE.UniformsLib[ "lights" ], - THREE.UniformsLib[ "shadowmap" ], - - { - "ambient" : { type: "c", value: new THREE.Color( 0xffffff ) }, - "emissive" : { type: "c", value: new THREE.Color( 0x000000 ) }, - "wrapRGB" : { type: "v3", value: new THREE.Vector3( 1, 1, 1 ) } - } - - ] ), - - vertexShader: [ - - "varying vec3 vLightFront;", - - "#ifdef DOUBLE_SIDED", - - "varying vec3 vLightBack;", - - "#endif", - - THREE.ShaderChunk[ "map_pars_vertex" ], - THREE.ShaderChunk[ "lightmap_pars_vertex" ], - THREE.ShaderChunk[ "envmap_pars_vertex" ], - THREE.ShaderChunk[ "lights_lambert_pars_vertex" ], - THREE.ShaderChunk[ "color_pars_vertex" ], - THREE.ShaderChunk[ "skinning_pars_vertex" ], - THREE.ShaderChunk[ "morphtarget_pars_vertex" ], - THREE.ShaderChunk[ "shadowmap_pars_vertex" ], - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - THREE.ShaderChunk[ "map_vertex" ], - THREE.ShaderChunk[ "lightmap_vertex" ], - THREE.ShaderChunk[ "envmap_vertex" ], - THREE.ShaderChunk[ "color_vertex" ], - - THREE.ShaderChunk[ "morphnormal_vertex" ], - - "#ifndef USE_ENVMAP", - - "vec4 mPosition = objectMatrix * vec4( position, 1.0 );", - - "#endif", - - THREE.ShaderChunk[ "lights_lambert_vertex" ], - THREE.ShaderChunk[ "skinning_vertex" ], - THREE.ShaderChunk[ "morphtarget_vertex" ], - THREE.ShaderChunk[ "default_vertex" ], - THREE.ShaderChunk[ "shadowmap_vertex" ], - - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform float opacity;", - - "varying vec3 vLightFront;", - - "#ifdef DOUBLE_SIDED", - - "varying vec3 vLightBack;", - - "#endif", - - THREE.ShaderChunk[ "color_pars_fragment" ], - THREE.ShaderChunk[ "map_pars_fragment" ], - THREE.ShaderChunk[ "lightmap_pars_fragment" ], - THREE.ShaderChunk[ "envmap_pars_fragment" ], - THREE.ShaderChunk[ "fog_pars_fragment" ], - THREE.ShaderChunk[ "shadowmap_pars_fragment" ], - - "void main() {", - - "gl_FragColor = vec4( vec3 ( 1.0 ), opacity );", - - THREE.ShaderChunk[ "map_fragment" ], - THREE.ShaderChunk[ "alphatest_fragment" ], - - "#ifdef DOUBLE_SIDED", - - //"float isFront = float( gl_FrontFacing );", - //"gl_FragColor.xyz *= isFront * vLightFront + ( 1.0 - isFront ) * vLightBack;", - - "if ( gl_FrontFacing )", - "gl_FragColor.xyz *= vLightFront;", - "else", - "gl_FragColor.xyz *= vLightBack;", - - "#else", - - "gl_FragColor.xyz *= vLightFront;", - - "#endif", - - THREE.ShaderChunk[ "lightmap_fragment" ], - THREE.ShaderChunk[ "color_fragment" ], - THREE.ShaderChunk[ "envmap_fragment" ], - THREE.ShaderChunk[ "shadowmap_fragment" ], - - THREE.ShaderChunk[ "linear_to_gamma_fragment" ], - - THREE.ShaderChunk[ "fog_fragment" ], - - "}" - - ].join("\n") - - }, - - 'phong': { - - uniforms: THREE.UniformsUtils.merge( [ - - THREE.UniformsLib[ "common" ], - THREE.UniformsLib[ "fog" ], - THREE.UniformsLib[ "lights" ], - THREE.UniformsLib[ "shadowmap" ], - - { - "ambient" : { type: "c", value: new THREE.Color( 0xffffff ) }, - "emissive" : { type: "c", value: new THREE.Color( 0x000000 ) }, - "specular" : { type: "c", value: new THREE.Color( 0x111111 ) }, - "shininess": { type: "f", value: 30 }, - "wrapRGB" : { type: "v3", value: new THREE.Vector3( 1, 1, 1 ) } - } - - ] ), - - vertexShader: [ - - "varying vec3 vViewPosition;", - "varying vec3 vNormal;", - - THREE.ShaderChunk[ "map_pars_vertex" ], - THREE.ShaderChunk[ "lightmap_pars_vertex" ], - THREE.ShaderChunk[ "envmap_pars_vertex" ], - THREE.ShaderChunk[ "lights_phong_pars_vertex" ], - THREE.ShaderChunk[ "color_pars_vertex" ], - THREE.ShaderChunk[ "skinning_pars_vertex" ], - THREE.ShaderChunk[ "morphtarget_pars_vertex" ], - THREE.ShaderChunk[ "shadowmap_pars_vertex" ], - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - THREE.ShaderChunk[ "map_vertex" ], - THREE.ShaderChunk[ "lightmap_vertex" ], - THREE.ShaderChunk[ "envmap_vertex" ], - THREE.ShaderChunk[ "color_vertex" ], - - "#ifndef USE_ENVMAP", - - "vec4 mPosition = objectMatrix * vec4( position, 1.0 );", - - "#endif", - - "vViewPosition = -mvPosition.xyz;", - - THREE.ShaderChunk[ "morphnormal_vertex" ], - - "vNormal = transformedNormal;", - - THREE.ShaderChunk[ "lights_phong_vertex" ], - THREE.ShaderChunk[ "skinning_vertex" ], - THREE.ShaderChunk[ "morphtarget_vertex" ], - THREE.ShaderChunk[ "default_vertex" ], - THREE.ShaderChunk[ "shadowmap_vertex" ], - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform vec3 diffuse;", - "uniform float opacity;", - - "uniform vec3 ambient;", - "uniform vec3 emissive;", - "uniform vec3 specular;", - "uniform float shininess;", - - THREE.ShaderChunk[ "color_pars_fragment" ], - THREE.ShaderChunk[ "map_pars_fragment" ], - THREE.ShaderChunk[ "lightmap_pars_fragment" ], - THREE.ShaderChunk[ "envmap_pars_fragment" ], - THREE.ShaderChunk[ "fog_pars_fragment" ], - THREE.ShaderChunk[ "lights_phong_pars_fragment" ], - THREE.ShaderChunk[ "shadowmap_pars_fragment" ], - - "void main() {", - - "gl_FragColor = vec4( vec3 ( 1.0 ), opacity );", - - THREE.ShaderChunk[ "map_fragment" ], - THREE.ShaderChunk[ "alphatest_fragment" ], - - THREE.ShaderChunk[ "lights_phong_fragment" ], - - THREE.ShaderChunk[ "lightmap_fragment" ], - THREE.ShaderChunk[ "color_fragment" ], - THREE.ShaderChunk[ "envmap_fragment" ], - THREE.ShaderChunk[ "shadowmap_fragment" ], - - THREE.ShaderChunk[ "linear_to_gamma_fragment" ], - - THREE.ShaderChunk[ "fog_fragment" ], - - "}" - - ].join("\n") - - }, - - 'particle_basic': { - - uniforms: THREE.UniformsUtils.merge( [ - - THREE.UniformsLib[ "particle" ], - THREE.UniformsLib[ "shadowmap" ] - - ] ), - - vertexShader: [ - - "uniform float size;", - "uniform float scale;", - - THREE.ShaderChunk[ "color_pars_vertex" ], - THREE.ShaderChunk[ "shadowmap_pars_vertex" ], - - "void main() {", - - THREE.ShaderChunk[ "color_vertex" ], - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - "#ifdef USE_SIZEATTENUATION", - "gl_PointSize = size * ( scale / length( mvPosition.xyz ) );", - "#else", - "gl_PointSize = size;", - "#endif", - - "gl_Position = projectionMatrix * mvPosition;", - - THREE.ShaderChunk[ "shadowmap_vertex" ], - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform vec3 psColor;", - "uniform float opacity;", - - THREE.ShaderChunk[ "color_pars_fragment" ], - THREE.ShaderChunk[ "map_particle_pars_fragment" ], - THREE.ShaderChunk[ "fog_pars_fragment" ], - THREE.ShaderChunk[ "shadowmap_pars_fragment" ], - - "void main() {", - - "gl_FragColor = vec4( psColor, opacity );", - - THREE.ShaderChunk[ "map_particle_fragment" ], - THREE.ShaderChunk[ "alphatest_fragment" ], - THREE.ShaderChunk[ "color_fragment" ], - THREE.ShaderChunk[ "shadowmap_fragment" ], - THREE.ShaderChunk[ "fog_fragment" ], - - "}" - - ].join("\n") - - }, - - // Depth encoding into RGBA texture - // based on SpiderGL shadow map example - // http://spidergl.org/example.php?id=6 - // originally from - // http://www.gamedev.net/topic/442138-packing-a-float-into-a-a8r8g8b8-texture-shader/page__whichpage__1%25EF%25BF%25BD - // see also here: - // http://aras-p.info/blog/2009/07/30/encoding-floats-to-rgba-the-final/ - - 'depthRGBA': { - - uniforms: {}, - - vertexShader: [ - - THREE.ShaderChunk[ "morphtarget_pars_vertex" ], - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - THREE.ShaderChunk[ "morphtarget_vertex" ], - THREE.ShaderChunk[ "default_vertex" ], - - "}" - - ].join("\n"), - - fragmentShader: [ - - "vec4 pack_depth( const in float depth ) {", - - "const vec4 bit_shift = vec4( 256.0 * 256.0 * 256.0, 256.0 * 256.0, 256.0, 1.0 );", - "const vec4 bit_mask = vec4( 0.0, 1.0 / 256.0, 1.0 / 256.0, 1.0 / 256.0 );", - "vec4 res = fract( depth * bit_shift );", - "res -= res.xxyz * bit_mask;", - "return res;", - - "}", - - "void main() {", - - "gl_FragData[ 0 ] = pack_depth( gl_FragCoord.z );", - - //"gl_FragData[ 0 ] = pack_depth( gl_FragCoord.z / gl_FragCoord.w );", - //"float z = ( ( gl_FragCoord.z / gl_FragCoord.w ) - 3.0 ) / ( 4000.0 - 3.0 );", - //"gl_FragData[ 0 ] = pack_depth( z );", - //"gl_FragData[ 0 ] = vec4( z, z, z, 1.0 );", - - "}" - - ].join("\n") - - } - -};/** - * @author supereggbert / http://www.paulbrunt.co.uk/ - * @author mrdoob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - * @author szimek / https://github.com/szimek/ - */ - -THREE.WebGLRenderer = function ( parameters ) { - - console.log( 'THREE.WebGLRenderer', THREE.REVISION ); - - parameters = parameters || {}; - - /*var*/ _canvas = parameters.canvas !== undefined ? parameters.canvas : document.createElement( 'canvas' ), - - _precision = parameters.precision !== undefined ? parameters.precision : 'highp', - - _alpha = parameters.alpha !== undefined ? parameters.alpha : true, - _premultipliedAlpha = parameters.premultipliedAlpha !== undefined ? parameters.premultipliedAlpha : true, - _antialias = parameters.antialias !== undefined ? parameters.antialias : false, - _stencil = parameters.stencil !== undefined ? parameters.stencil : true, - _preserveDrawingBuffer = parameters.preserveDrawingBuffer !== undefined ? parameters.preserveDrawingBuffer : false, - - _clearColor = parameters.clearColor !== undefined ? new THREE.Color( parameters.clearColor ) : new THREE.Color( 0x000000 ), - _clearAlpha = parameters.clearAlpha !== undefined ? parameters.clearAlpha : 0, - - _maxLights = parameters.maxLights !== undefined ? parameters.maxLights : 4; - - // public properties - - this.domElement = _canvas; - this.context = null; - - // clearing - - this.autoClear = true; - this.autoClearColor = true; - this.autoClearDepth = true; - this.autoClearStencil = true; - - // scene graph - - this.sortObjects = true; - - this.autoUpdateObjects = true; - this.autoUpdateScene = true; - - // physically based shading - - this.gammaInput = false; - this.gammaOutput = false; - this.physicallyBasedShading = false; - - // shadow map - - this.shadowMapEnabled = false; - this.shadowMapAutoUpdate = true; - this.shadowMapSoft = true; - this.shadowMapCullFrontFaces = true; - this.shadowMapDebug = false; - this.shadowMapCascade = false; - - // morphs - - this.maxMorphTargets = 8; - this.maxMorphNormals = 4; - - // flags - - this.autoScaleCubemaps = true; - - // custom render plugins - - this.renderPluginsPre = []; - this.renderPluginsPost = []; - - // info - - this.info = { - - memory: { - - programs: 0, - geometries: 0, - textures: 0 - - }, - - render: { - - calls: 0, - vertices: 0, - faces: 0, - points: 0 - - } - - }; - - // internal properties - - var _this = this, - - _gl, - - _programs = [], - - // internal state cache - - _currentProgram = null, - _currentFramebuffer = null, - _currentMaterialId = -1, - _currentGeometryGroupHash = null, - _currentCamera = null, - _geometryGroupCounter = 0, - - // GL state cache - - _oldDoubleSided = -1, - _oldFlipSided = -1, - - _oldBlending = -1, - - _oldBlendEquation = -1, - _oldBlendSrc = -1, - _oldBlendDst = -1, - - _oldDepthTest = -1, - _oldDepthWrite = -1, - - _oldPolygonOffset = null, - _oldPolygonOffsetFactor = null, - _oldPolygonOffsetUnits = null, - - _oldLineWidth = null, - - _viewportX = 0, - _viewportY = 0, - _viewportWidth = 0, - _viewportHeight = 0, - _currentWidth = 0, - _currentHeight = 0, - - // frustum - - _frustum = new THREE.Frustum(), - - // camera matrices cache - - _projScreenMatrix = new THREE.Matrix4(), - _projScreenMatrixPS = new THREE.Matrix4(), - - _vector3 = new THREE.Vector4(), - - // light arrays cache - - _direction = new THREE.Vector3(), - - _lightsNeedUpdate = true, - - _lights = { - - ambient: [ 0, 0, 0 ], - directional: { length: 0, colors: new Array(), positions: new Array() }, - point: { length: 0, colors: new Array(), positions: new Array(), distances: new Array() }, - spot: { length: 0, colors: new Array(), positions: new Array(), distances: new Array(), directions: new Array(), angles: new Array(), exponents: new Array() } - - }; - - // initialize - - _gl = initGL(); - - setDefaultGLState(); - - this.context = _gl; - - // GPU capabilities - - var _maxVertexTextures = _gl.getParameter( _gl.MAX_VERTEX_TEXTURE_IMAGE_UNITS ), - _maxTextureSize = _gl.getParameter( _gl.MAX_TEXTURE_SIZE ), - _maxCubemapSize = _gl.getParameter( _gl.MAX_CUBE_MAP_TEXTURE_SIZE ); - - // API - - this.getContext = function () { - - return _gl; - - }; - - this.supportsVertexTextures = function () { - - return _maxVertexTextures > 0; - - }; - - this.setSize = function ( width, height ) { - - _canvas.width = width; - _canvas.height = height; - - this.setViewport( 0, 0, _canvas.width, _canvas.height ); - - }; - - this.setViewport = function ( x, y, width, height ) { - - _viewportX = x; - _viewportY = y; - - _viewportWidth = width; - _viewportHeight = height; - - _gl.viewport( _viewportX, _viewportY, _viewportWidth, _viewportHeight ); - - }; - - this.setScissor = function ( x, y, width, height ) { - - _gl.scissor( x, y, width, height ); - - }; - - this.enableScissorTest = function ( enable ) { - - enable ? _gl.enable( _gl.SCISSOR_TEST ) : _gl.disable( _gl.SCISSOR_TEST ); - - }; - - // Clearing - - this.setClearColorHex = function ( hex, alpha ) { - - _clearColor.setHex( hex ); - _clearAlpha = alpha; - - _gl.clearColor( _clearColor.r, _clearColor.g, _clearColor.b, _clearAlpha ); - - }; - - this.setClearColor = function ( color, alpha ) { - - _clearColor.copy( color ); - _clearAlpha = alpha; - - _gl.clearColor( _clearColor.r, _clearColor.g, _clearColor.b, _clearAlpha ); - - }; - - this.getClearColor = function () { - - return _clearColor; - - }; - - this.getClearAlpha = function () { - - return _clearAlpha; - - }; - - this.clear = function ( color, depth, stencil ) { - - var bits = 0; - - if ( color === undefined || color ) bits |= _gl.COLOR_BUFFER_BIT; - if ( depth === undefined || depth ) bits |= _gl.DEPTH_BUFFER_BIT; - if ( stencil === undefined || stencil ) bits |= _gl.STENCIL_BUFFER_BIT; - - _gl.clear( bits ); - - }; - - this.clearTarget = function ( renderTarget, color, depth, stencil ) { - - this.setRenderTarget( renderTarget ); - this.clear( color, depth, stencil ); - - }; - - // Plugins - - this.addPostPlugin = function ( plugin ) { - - plugin.init( this ); - this.renderPluginsPost.push( plugin ); - - }; - - this.addPrePlugin = function ( plugin ) { - - plugin.init( this ); - this.renderPluginsPre.push( plugin ); - - }; - - // Deallocation - - this.deallocateObject = function ( object ) { - - if ( ! object.__webglInit ) return; - - object.__webglInit = false; - - delete object._modelViewMatrix; - delete object._normalMatrix; - - delete object._normalMatrixArray; - delete object._modelViewMatrixArray; - delete object._objectMatrixArray; - - if ( object instanceof THREE.Mesh ) { - - for ( var g in object.geometry.geometryGroups ) { - - deleteMeshBuffers( object.geometry.geometryGroups[ g ] ); - - } - - } /*else if ( object instanceof THREE.Ribbon ) { - - deleteRibbonBuffers( object.geometry ); - - } */else if ( object instanceof THREE.Line ) { - - deleteLineBuffers( object.geometry ); - - } /*else if ( object instanceof THREE.ParticleSystem ) { - - deleteParticleBuffers( object.geometry ); - - }*/ - - }; - - this.deallocateTexture = function ( texture ) { - - if ( ! texture.__webglInit ) return; - - texture.__webglInit = false; - _gl.deleteTexture( texture.__webglTexture ); - - _this.info.memory.textures --; - - }; - - this.deallocateRenderTarget = function ( renderTarget ) { - - if ( !renderTarget || ! renderTarget.__webglTexture ) return; - - _gl.deleteTexture( renderTarget.__webglTexture ); - - if ( renderTarget instanceof THREE.WebGLRenderTargetCube ) { - - for ( var i = 0; i < 6; i ++ ) { - - _gl.deleteFramebuffer( renderTarget.__webglFramebuffer[ i ] ); - _gl.deleteRenderbuffer( renderTarget.__webglRenderbuffer[ i ] ); - - } - - } else { - - _gl.deleteFramebuffer( renderTarget.__webglFramebuffer ); - _gl.deleteRenderbuffer( renderTarget.__webglRenderbuffer ); - - } - - }; - - // Rendering - - this.updateShadowMap = function ( scene, camera ) { - - _currentProgram = null; - _oldBlending = -1; - _oldDepthTest = -1; - _oldDepthWrite = -1; - _currentGeometryGroupHash = -1; - _currentMaterialId = -1; - _lightsNeedUpdate = true; - _oldDoubleSided = -1; - _oldFlipSided = -1; - - this.shadowMapPlugin.update( scene, camera ); - - }; - - // Internal functions - - // Buffer allocation - - function createParticleBuffers ( geometry ) { - - geometry.__webglVertexBuffer = _gl.createBuffer(); - geometry.__webglColorBuffer = _gl.createBuffer(); - - _this.info.geometries ++; - - }; - - function createLineBuffers ( geometry ) { - - geometry.__webglVertexBuffer = _gl.createBuffer(); - geometry.__webglColorBuffer = _gl.createBuffer(); - - _this.info.memory.geometries ++; - - }; - - function createRibbonBuffers ( geometry ) { - - geometry.__webglVertexBuffer = _gl.createBuffer(); - geometry.__webglColorBuffer = _gl.createBuffer(); - - _this.info.memory.geometries ++; - - }; - - function createMeshBuffers ( geometryGroup ) { - - geometryGroup.__webglVertexBuffer = _gl.createBuffer(); - geometryGroup.__webglNormalBuffer = _gl.createBuffer(); - geometryGroup.__webglTangentBuffer = _gl.createBuffer(); - geometryGroup.__webglColorBuffer = _gl.createBuffer(); - geometryGroup.__webglUVBuffer = _gl.createBuffer(); - geometryGroup.__webglUV2Buffer = _gl.createBuffer(); - - geometryGroup.__webglSkinVertexABuffer = _gl.createBuffer(); - geometryGroup.__webglSkinVertexBBuffer = _gl.createBuffer(); - geometryGroup.__webglSkinIndicesBuffer = _gl.createBuffer(); - geometryGroup.__webglSkinWeightsBuffer = _gl.createBuffer(); - - geometryGroup.__webglFaceBuffer = _gl.createBuffer(); - geometryGroup.__webglLineBuffer = _gl.createBuffer(); - - var m, ml; - - if ( geometryGroup.numMorphTargets ) { - - geometryGroup.__webglMorphTargetsBuffers = []; - - for ( m = 0, ml = geometryGroup.numMorphTargets; m < ml; m ++ ) { - - geometryGroup.__webglMorphTargetsBuffers.push( _gl.createBuffer() ); - - } - - } - - if ( geometryGroup.numMorphNormals ) { - - geometryGroup.__webglMorphNormalsBuffers = []; - - for ( m = 0, ml = geometryGroup.numMorphNormals; m < ml; m ++ ) { - - geometryGroup.__webglMorphNormalsBuffers.push( _gl.createBuffer() ); - - } - - } - - _this.info.memory.geometries ++; - - }; - - // Buffer deallocation - - function deleteParticleBuffers ( geometry ) { - - _gl.deleteBuffer( geometry.__webglVertexBuffer ); - _gl.deleteBuffer( geometry.__webglColorBuffer ); - - _this.info.memory.geometries --; - - }; - - function deleteLineBuffers ( geometry ) { - - _gl.deleteBuffer( geometry.__webglVertexBuffer ); - _gl.deleteBuffer( geometry.__webglColorBuffer ); - - _this.info.memory.geometries --; - - }; - - function deleteRibbonBuffers ( geometry ) { - - _gl.deleteBuffer( geometry.__webglVertexBuffer ); - _gl.deleteBuffer( geometry.__webglColorBuffer ); - - _this.info.memory.geometries --; - - }; - - function deleteMeshBuffers ( geometryGroup ) { - - _gl.deleteBuffer( geometryGroup.__webglVertexBuffer ); - _gl.deleteBuffer( geometryGroup.__webglNormalBuffer ); - _gl.deleteBuffer( geometryGroup.__webglTangentBuffer ); - _gl.deleteBuffer( geometryGroup.__webglColorBuffer ); - _gl.deleteBuffer( geometryGroup.__webglUVBuffer ); - _gl.deleteBuffer( geometryGroup.__webglUV2Buffer ); - - _gl.deleteBuffer( geometryGroup.__webglSkinVertexABuffer ); - _gl.deleteBuffer( geometryGroup.__webglSkinVertexBBuffer ); - _gl.deleteBuffer( geometryGroup.__webglSkinIndicesBuffer ); - _gl.deleteBuffer( geometryGroup.__webglSkinWeightsBuffer ); - - _gl.deleteBuffer( geometryGroup.__webglFaceBuffer ); - _gl.deleteBuffer( geometryGroup.__webglLineBuffer ); - - var m, ml; - - if ( geometryGroup.numMorphTargets ) { - - for ( m = 0, ml = geometryGroup.numMorphTargets; m < ml; m ++ ) { - - _gl.deleteBuffer( geometryGroup.__webglMorphTargetsBuffers[ m ] ); - - } - - } - - if ( geometryGroup.numMorphNormals ) { - - for ( m = 0, ml = geometryGroup.numMorphNormals; m < ml; m ++ ) { - - _gl.deleteBuffer( geometryGroup.__webglMorphNormalsBuffers[ m ] ); - - } - - } - - - if ( geometryGroup.__webglCustomAttributesList ) { - - for ( var id in geometryGroup.__webglCustomAttributesList ) { - - _gl.deleteBuffer( geometryGroup.__webglCustomAttributesList[ id ].buffer ); - - } - - } - - _this.info.memory.geometries --; - - }; - - // Buffer initialization - - function initCustomAttributes ( geometry, object ) { - - var nvertices = geometry.vertices.length; - - var material = object.material; - - if ( material.attributes ) { - - if ( geometry.__webglCustomAttributesList === undefined ) { - - geometry.__webglCustomAttributesList = []; - - } - - for ( var a in material.attributes ) { - - var attribute = material.attributes[ a ]; - - if( !attribute.__webglInitialized || attribute.createUniqueBuffers ) { - - attribute.__webglInitialized = true; - - var size = 1; // "f" and "i" - - if ( attribute.type === "v2" ) size = 2; - else if ( attribute.type === "v3" ) size = 3; - else if ( attribute.type === "v4" ) size = 4; - else if ( attribute.type === "c" ) size = 3; - - attribute.size = size; - - attribute.array = new Float32Array( nvertices * size ); - - attribute.buffer = _gl.createBuffer(); - attribute.buffer.belongsToAttribute = a; - - attribute.needsUpdate = true; - - } - - geometry.__webglCustomAttributesList.push( attribute ); - - } - - } - - }; - - function initParticleBuffers ( geometry, object ) { - - var nvertices = geometry.vertices.length; - - geometry.__vertexArray = new Float32Array( nvertices * 3 ); - geometry.__colorArray = new Float32Array( nvertices * 3 ); - - geometry.__sortArray = []; - - geometry.__webglParticleCount = nvertices; - - initCustomAttributes ( geometry, object ); - - }; - - function initLineBuffers ( geometry, object ) { - - var nvertices = geometry.vertices.length; - - geometry.__vertexArray = new Float32Array( nvertices * 3 ); - geometry.__colorArray = new Float32Array( nvertices * 3 ); - - geometry.__webglLineCount = nvertices; - - initCustomAttributes ( geometry, object ); - - }; - - function initRibbonBuffers ( geometry ) { - - var nvertices = geometry.vertices.length; - - geometry.__vertexArray = new Float32Array( nvertices * 3 ); - geometry.__colorArray = new Float32Array( nvertices * 3 ); - - geometry.__webglVertexCount = nvertices; - - }; - - function initMeshBuffers ( geometryGroup, object ) { - - var geometry = object.geometry, - faces3 = geometryGroup.faces3, - faces4 = geometryGroup.faces4, - - nvertices = faces3.length * 3 + faces4.length * 4, - ntris = faces3.length * 1 + faces4.length * 2, - nlines = faces3.length * 3 + faces4.length * 4, - - material = getBufferMaterial( object, geometryGroup ), - - uvType = bufferGuessUVType( material ), - normalType = bufferGuessNormalType( material ), - vertexColorType = bufferGuessVertexColorType( material ); - - //console.log( "uvType", uvType, "normalType", normalType, "vertexColorType", vertexColorType, object, geometryGroup, material ); - - geometryGroup.__vertexArray = new Float32Array( nvertices * 3 ); - - if ( normalType ) { - - geometryGroup.__normalArray = new Float32Array( nvertices * 3 ); - - } - - if ( geometry.hasTangents ) { - - geometryGroup.__tangentArray = new Float32Array( nvertices * 4 ); - - } - - if ( vertexColorType ) { - - geometryGroup.__colorArray = new Float32Array( nvertices * 3 ); - - } - - if ( uvType ) { - - if ( geometry.faceUvs.length > 0 || geometry.faceVertexUvs.length > 0 ) { - - geometryGroup.__uvArray = new Float32Array( nvertices * 2 ); - - } - - if ( geometry.faceUvs.length > 1 || geometry.faceVertexUvs.length > 1 ) { - - geometryGroup.__uv2Array = new Float32Array( nvertices * 2 ); - - } - - } - - if ( object.geometry.skinWeights.length && object.geometry.skinIndices.length ) { - - geometryGroup.__skinVertexAArray = new Float32Array( nvertices * 4 ); - geometryGroup.__skinVertexBArray = new Float32Array( nvertices * 4 ); - geometryGroup.__skinIndexArray = new Float32Array( nvertices * 4 ); - geometryGroup.__skinWeightArray = new Float32Array( nvertices * 4 ); - - } - - geometryGroup.__faceArray = new Uint16Array( ntris * 3 ); - geometryGroup.__lineArray = new Uint16Array( nlines * 2 ); - - var m, ml; - - if ( geometryGroup.numMorphTargets ) { - - geometryGroup.__morphTargetsArrays = []; - - for ( m = 0, ml = geometryGroup.numMorphTargets; m < ml; m ++ ) { - - geometryGroup.__morphTargetsArrays.push( new Float32Array( nvertices * 3 ) ); - - } - - } - - if ( geometryGroup.numMorphNormals ) { - - geometryGroup.__morphNormalsArrays = []; - - for ( m = 0, ml = geometryGroup.numMorphNormals; m < ml; m ++ ) { - - geometryGroup.__morphNormalsArrays.push( new Float32Array( nvertices * 3 ) ); - - } - - } - - geometryGroup.__webglFaceCount = ntris * 3; - geometryGroup.__webglLineCount = nlines * 2; - - - // custom attributes - - if ( material.attributes ) { - - if ( geometryGroup.__webglCustomAttributesList === undefined ) { - - geometryGroup.__webglCustomAttributesList = []; - - } - - for ( var a in material.attributes ) { - - // Do a shallow copy of the attribute object so different geometryGroup chunks use different - // attribute buffers which are correctly indexed in the setMeshBuffers function - - var originalAttribute = material.attributes[ a ]; - - var attribute = {}; - - for ( var property in originalAttribute ) { - - attribute[ property ] = originalAttribute[ property ]; - - } - - if( !attribute.__webglInitialized || attribute.createUniqueBuffers ) { - - attribute.__webglInitialized = true; - - var size = 1; // "f" and "i" - - if( attribute.type === "v2" ) size = 2; - else if( attribute.type === "v3" ) size = 3; - else if( attribute.type === "v4" ) size = 4; - else if( attribute.type === "c" ) size = 3; - - attribute.size = size; - - attribute.array = new Float32Array( nvertices * size ); - - attribute.buffer = _gl.createBuffer(); - attribute.buffer.belongsToAttribute = a; - - originalAttribute.needsUpdate = true; - attribute.__original = originalAttribute; - - } - - geometryGroup.__webglCustomAttributesList.push( attribute ); - - } - - } - - geometryGroup.__inittedArrays = true; - - }; - - function getBufferMaterial( object, geometryGroup ) { - - if ( object.material && ! ( object.material instanceof THREE.MeshFaceMaterial ) ) { - - return object.material; - - } else if ( geometryGroup.materialIndex >= 0 ) { - - return object.geometry.materials[ geometryGroup.materialIndex ]; - - } - - }; - - function materialNeedsSmoothNormals ( material ) { - - return material && material.shading !== undefined && material.shading === THREE.SmoothShading; - - }; - - function bufferGuessNormalType ( material ) { - - // only MeshBasicMaterial and MeshDepthMaterial don't need normals - - if ( ( material instanceof THREE.MeshBasicMaterial && !material.envMap ) || material instanceof THREE.MeshDepthMaterial ) { - - return false; - - } - - if ( materialNeedsSmoothNormals( material ) ) { - - return THREE.SmoothShading; - - } else { - - return THREE.FlatShading; - - } - - }; - - function bufferGuessVertexColorType ( material ) { - - if ( material.vertexColors ) { - - return material.vertexColors; - - } - - return false; - - }; - - function bufferGuessUVType ( material ) { - - // material must use some texture to require uvs - - if ( material.map || material.lightMap || material instanceof THREE.ShaderMaterial ) { - - return true; - - } - - return false; - - }; - - // Buffer setting - - function setParticleBuffers ( geometry, hint, object ) { - - var v, c, vertex, offset, index, color, - - vertices = geometry.vertices, - vl = vertices.length, - - colors = geometry.colors, - cl = colors.length, - - vertexArray = geometry.__vertexArray, - colorArray = geometry.__colorArray, - - sortArray = geometry.__sortArray, - - dirtyVertices = geometry.verticesNeedUpdate, - dirtyElements = geometry.elementsNeedUpdate, - dirtyColors = geometry.colorsNeedUpdate, - - customAttributes = geometry.__webglCustomAttributesList, - i, il, - a, ca, cal, value, - customAttribute; - - if ( object.sortParticles ) { - - _projScreenMatrixPS.copy( _projScreenMatrix ); - _projScreenMatrixPS.multiplySelf( object.matrixWorld ); - - for ( v = 0; v < vl; v ++ ) { - - vertex = vertices[ v ]; - - _vector3.copy( vertex ); - _projScreenMatrixPS.multiplyVector3( _vector3 ); - - sortArray[ v ] = [ _vector3.z, v ]; - - } - - sortArray.sort( function( a, b ) { return b[ 0 ] - a[ 0 ]; } ); - - for ( v = 0; v < vl; v ++ ) { - - vertex = vertices[ sortArray[v][1] ]; - - offset = v * 3; - - vertexArray[ offset ] = vertex.x; - vertexArray[ offset + 1 ] = vertex.y; - vertexArray[ offset + 2 ] = vertex.z; - - } - - for ( c = 0; c < cl; c ++ ) { - - offset = c * 3; - - color = colors[ sortArray[c][1] ]; - - colorArray[ offset ] = color.r; - colorArray[ offset + 1 ] = color.g; - colorArray[ offset + 2 ] = color.b; - - } - - if ( customAttributes ) { - - for ( i = 0, il = customAttributes.length; i < il; i ++ ) { - - customAttribute = customAttributes[ i ]; - - if ( ! ( customAttribute.boundTo === undefined || customAttribute.boundTo === "vertices" ) ) continue; - - offset = 0; - - cal = customAttribute.value.length; - - if ( customAttribute.size === 1 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - index = sortArray[ ca ][ 1 ]; - - customAttribute.array[ ca ] = customAttribute.value[ index ]; - - } - - } else if ( customAttribute.size === 2 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - index = sortArray[ ca ][ 1 ]; - - value = customAttribute.value[ index ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - - offset += 2; - - } - - } else if ( customAttribute.size === 3 ) { - - if ( customAttribute.type === "c" ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - index = sortArray[ ca ][ 1 ]; - - value = customAttribute.value[ index ]; - - customAttribute.array[ offset ] = value.r; - customAttribute.array[ offset + 1 ] = value.g; - customAttribute.array[ offset + 2 ] = value.b; - - offset += 3; - - } - - } else { - - for ( ca = 0; ca < cal; ca ++ ) { - - index = sortArray[ ca ][ 1 ]; - - value = customAttribute.value[ index ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - - offset += 3; - - } - - } - - } else if ( customAttribute.size === 4 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - index = sortArray[ ca ][ 1 ]; - - value = customAttribute.value[ index ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - customAttribute.array[ offset + 3 ] = value.w; - - offset += 4; - - } - - } - - } - - } - - } else { - - if ( dirtyVertices ) { - - for ( v = 0; v < vl; v ++ ) { - - vertex = vertices[ v ]; - - offset = v * 3; - - vertexArray[ offset ] = vertex.x; - vertexArray[ offset + 1 ] = vertex.y; - vertexArray[ offset + 2 ] = vertex.z; - - } - - } - - if ( dirtyColors ) { - - for ( c = 0; c < cl; c ++ ) { - - color = colors[ c ]; - - offset = c * 3; - - colorArray[ offset ] = color.r; - colorArray[ offset + 1 ] = color.g; - colorArray[ offset + 2 ] = color.b; - - } - - } - - if ( customAttributes ) { - - for ( i = 0, il = customAttributes.length; i < il; i ++ ) { - - customAttribute = customAttributes[ i ]; - - if ( customAttribute.needsUpdate && - ( customAttribute.boundTo === undefined || - customAttribute.boundTo === "vertices") ) { - - cal = customAttribute.value.length; - - offset = 0; - - if ( customAttribute.size === 1 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - customAttribute.array[ ca ] = customAttribute.value[ ca ]; - - } - - } else if ( customAttribute.size === 2 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - - offset += 2; - - } - - } else if ( customAttribute.size === 3 ) { - - if ( customAttribute.type === "c" ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.r; - customAttribute.array[ offset + 1 ] = value.g; - customAttribute.array[ offset + 2 ] = value.b; - - offset += 3; - - } - - } else { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - - offset += 3; - - } - - } - - } else if ( customAttribute.size === 4 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - customAttribute.array[ offset + 3 ] = value.w; - - offset += 4; - - } - - } - - } - - } - - } - - } - - if ( dirtyVertices || object.sortParticles ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglVertexBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, vertexArray, hint ); - - } - - if ( dirtyColors || object.sortParticles ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglColorBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, colorArray, hint ); - - } - - if ( customAttributes ) { - - for ( i = 0, il = customAttributes.length; i < il; i ++ ) { - - customAttribute = customAttributes[ i ]; - - if ( customAttribute.needsUpdate || object.sortParticles ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, customAttribute.buffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, customAttribute.array, hint ); - - } - - } - - } - - - }; - - function setLineBuffers ( geometry, hint ) { - - var v, c, vertex, offset, color, - - vertices = geometry.vertices, - colors = geometry.colors, - vl = vertices.length, - cl = colors.length, - - vertexArray = geometry.__vertexArray, - colorArray = geometry.__colorArray, - - dirtyVertices = geometry.verticesNeedUpdate, - dirtyColors = geometry.colorsNeedUpdate, - - customAttributes = geometry.__webglCustomAttributesList, - - i, il, - a, ca, cal, value, - customAttribute; - - if ( dirtyVertices ) { - - for ( v = 0; v < vl; v ++ ) { - - vertex = vertices[ v ]; - - offset = v * 3; - - vertexArray[ offset ] = vertex.x; - vertexArray[ offset + 1 ] = vertex.y; - vertexArray[ offset + 2 ] = vertex.z; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglVertexBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, vertexArray, hint ); - - } - - if ( dirtyColors ) { - - for ( c = 0; c < cl; c ++ ) { - - color = colors[ c ]; - - offset = c * 3; - - colorArray[ offset ] = color.r; - colorArray[ offset + 1 ] = color.g; - colorArray[ offset + 2 ] = color.b; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglColorBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, colorArray, hint ); - - } - - if ( customAttributes ) { - - for ( i = 0, il = customAttributes.length; i < il; i ++ ) { - - customAttribute = customAttributes[ i ]; - - if ( customAttribute.needsUpdate && - ( customAttribute.boundTo === undefined || - customAttribute.boundTo === "vertices" ) ) { - - offset = 0; - - cal = customAttribute.value.length; - - if ( customAttribute.size === 1 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - customAttribute.array[ ca ] = customAttribute.value[ ca ]; - - } - - } else if ( customAttribute.size === 2 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - - offset += 2; - - } - - } else if ( customAttribute.size === 3 ) { - - if ( customAttribute.type === "c" ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.r; - customAttribute.array[ offset + 1 ] = value.g; - customAttribute.array[ offset + 2 ] = value.b; - - offset += 3; - - } - - } else { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - - offset += 3; - - } - - } - - } else if ( customAttribute.size === 4 ) { - - for ( ca = 0; ca < cal; ca ++ ) { - - value = customAttribute.value[ ca ]; - - customAttribute.array[ offset ] = value.x; - customAttribute.array[ offset + 1 ] = value.y; - customAttribute.array[ offset + 2 ] = value.z; - customAttribute.array[ offset + 3 ] = value.w; - - offset += 4; - - } - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, customAttribute.buffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, customAttribute.array, hint ); - - } - - } - - } - - }; - - function setRibbonBuffers ( geometry, hint ) { - - var v, c, vertex, offset, color, - - vertices = geometry.vertices, - colors = geometry.colors, - vl = vertices.length, - cl = colors.length, - - vertexArray = geometry.__vertexArray, - colorArray = geometry.__colorArray, - - dirtyVertices = geometry.verticesNeedUpdate, - dirtyColors = geometry.colorsNeedUpdate; - - if ( dirtyVertices ) { - - for ( v = 0; v < vl; v ++ ) { - - vertex = vertices[ v ]; - - offset = v * 3; - - vertexArray[ offset ] = vertex.x; - vertexArray[ offset + 1 ] = vertex.y; - vertexArray[ offset + 2 ] = vertex.z; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglVertexBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, vertexArray, hint ); - - } - - if ( dirtyColors ) { - - for ( c = 0; c < cl; c ++ ) { - - color = colors[ c ]; - - offset = c * 3; - - colorArray[ offset ] = color.r; - colorArray[ offset + 1 ] = color.g; - colorArray[ offset + 2 ] = color.b; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometry.__webglColorBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, colorArray, hint ); - - } - - }; - - function setMeshBuffers( geometryGroup, object, hint, dispose, material ) { - - if ( ! geometryGroup.__inittedArrays ) { - - // console.log( object ); - return; - - } - - var normalType = bufferGuessNormalType( material ), - vertexColorType = bufferGuessVertexColorType( material ), - uvType = bufferGuessUVType( material ), - - needsSmoothNormals = ( normalType === THREE.SmoothShading ); - - var f, fl, fi, face, - vertexNormals, faceNormal, normal, - vertexColors, faceColor, - vertexTangents, - uv, uv2, v1, v2, v3, v4, t1, t2, t3, t4, n1, n2, n3, n4, - c1, c2, c3, c4, - sw1, sw2, sw3, sw4, - si1, si2, si3, si4, - sa1, sa2, sa3, sa4, - sb1, sb2, sb3, sb4, - m, ml, i, il, - vn, uvi, uv2i, - vk, vkl, vka, - nka, chf, faceVertexNormals, - a, - - vertexIndex = 0, - - offset = 0, - offset_uv = 0, - offset_uv2 = 0, - offset_face = 0, - offset_normal = 0, - offset_tangent = 0, - offset_line = 0, - offset_color = 0, - offset_skin = 0, - offset_morphTarget = 0, - offset_custom = 0, - offset_customSrc = 0, - - value, - - vertexArray = geometryGroup.__vertexArray, - uvArray = geometryGroup.__uvArray, - uv2Array = geometryGroup.__uv2Array, - normalArray = geometryGroup.__normalArray, - tangentArray = geometryGroup.__tangentArray, - colorArray = geometryGroup.__colorArray, - - skinVertexAArray = geometryGroup.__skinVertexAArray, - skinVertexBArray = geometryGroup.__skinVertexBArray, - skinIndexArray = geometryGroup.__skinIndexArray, - skinWeightArray = geometryGroup.__skinWeightArray, - - morphTargetsArrays = geometryGroup.__morphTargetsArrays, - morphNormalsArrays = geometryGroup.__morphNormalsArrays, - - customAttributes = geometryGroup.__webglCustomAttributesList, - customAttribute, - - faceArray = geometryGroup.__faceArray, - lineArray = geometryGroup.__lineArray, - - geometry = object.geometry, // this is shared for all chunks - - dirtyVertices = geometry.verticesNeedUpdate, - dirtyElements = geometry.elementsNeedUpdate, - dirtyUvs = geometry.uvsNeedUpdate, - dirtyNormals = geometry.normalsNeedUpdate, - dirtyTangents = geometry.tangetsNeedUpdate, - dirtyColors = geometry.colorsNeedUpdate, - dirtyMorphTargets = geometry.morphTargetsNeedUpdate, - - vertices = geometry.vertices, - chunk_faces3 = geometryGroup.faces3, - chunk_faces4 = geometryGroup.faces4, - obj_faces = geometry.faces, - - obj_uvs = geometry.faceVertexUvs[ 0 ], - obj_uvs2 = geometry.faceVertexUvs[ 1 ], - - obj_colors = geometry.colors, - - obj_skinVerticesA = geometry.skinVerticesA, - obj_skinVerticesB = geometry.skinVerticesB, - obj_skinIndices = geometry.skinIndices, - obj_skinWeights = geometry.skinWeights, - - morphTargets = geometry.morphTargets, - morphNormals = geometry.morphNormals; - - if ( dirtyVertices ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - v1 = vertices[ face.a ]; - v2 = vertices[ face.b ]; - v3 = vertices[ face.c ]; - - vertexArray[ offset ] = v1.x; - vertexArray[ offset + 1 ] = v1.y; - vertexArray[ offset + 2 ] = v1.z; - - vertexArray[ offset + 3 ] = v2.x; - vertexArray[ offset + 4 ] = v2.y; - vertexArray[ offset + 5 ] = v2.z; - - vertexArray[ offset + 6 ] = v3.x; - vertexArray[ offset + 7 ] = v3.y; - vertexArray[ offset + 8 ] = v3.z; - - offset += 9; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - v1 = vertices[ face.a ]; - v2 = vertices[ face.b ]; - v3 = vertices[ face.c ]; - v4 = vertices[ face.d ]; - - vertexArray[ offset ] = v1.x; - vertexArray[ offset + 1 ] = v1.y; - vertexArray[ offset + 2 ] = v1.z; - - vertexArray[ offset + 3 ] = v2.x; - vertexArray[ offset + 4 ] = v2.y; - vertexArray[ offset + 5 ] = v2.z; - - vertexArray[ offset + 6 ] = v3.x; - vertexArray[ offset + 7 ] = v3.y; - vertexArray[ offset + 8 ] = v3.z; - - vertexArray[ offset + 9 ] = v4.x; - vertexArray[ offset + 10 ] = v4.y; - vertexArray[ offset + 11 ] = v4.z; - - offset += 12; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglVertexBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, vertexArray, hint ); - - } - - if ( dirtyMorphTargets ) { - - for ( vk = 0, vkl = morphTargets.length; vk < vkl; vk ++ ) { - - offset_morphTarget = 0; - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - chf = chunk_faces3[ f ]; - face = obj_faces[ chf ]; - - // morph positions - - v1 = morphTargets[ vk ].vertices[ face.a ]; - v2 = morphTargets[ vk ].vertices[ face.b ]; - v3 = morphTargets[ vk ].vertices[ face.c ]; - - vka = morphTargetsArrays[ vk ]; - - vka[ offset_morphTarget ] = v1.x; - vka[ offset_morphTarget + 1 ] = v1.y; - vka[ offset_morphTarget + 2 ] = v1.z; - - vka[ offset_morphTarget + 3 ] = v2.x; - vka[ offset_morphTarget + 4 ] = v2.y; - vka[ offset_morphTarget + 5 ] = v2.z; - - vka[ offset_morphTarget + 6 ] = v3.x; - vka[ offset_morphTarget + 7 ] = v3.y; - vka[ offset_morphTarget + 8 ] = v3.z; - - // morph normals - - if ( material.morphNormals ) { - - if ( needsSmoothNormals ) { - - faceVertexNormals = morphNormals[ vk ].vertexNormals[ chf ]; - - n1 = faceVertexNormals.a; - n2 = faceVertexNormals.b; - n3 = faceVertexNormals.c; - - } else { - - n1 = morphNormals[ vk ].faceNormals[ chf ]; - n2 = n1; - n3 = n1; - - } - - nka = morphNormalsArrays[ vk ]; - - nka[ offset_morphTarget ] = n1.x; - nka[ offset_morphTarget + 1 ] = n1.y; - nka[ offset_morphTarget + 2 ] = n1.z; - - nka[ offset_morphTarget + 3 ] = n2.x; - nka[ offset_morphTarget + 4 ] = n2.y; - nka[ offset_morphTarget + 5 ] = n2.z; - - nka[ offset_morphTarget + 6 ] = n3.x; - nka[ offset_morphTarget + 7 ] = n3.y; - nka[ offset_morphTarget + 8 ] = n3.z; - - } - - // - - offset_morphTarget += 9; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - chf = chunk_faces4[ f ]; - face = obj_faces[ chf ]; - - // morph positions - - v1 = morphTargets[ vk ].vertices[ face.a ]; - v2 = morphTargets[ vk ].vertices[ face.b ]; - v3 = morphTargets[ vk ].vertices[ face.c ]; - v4 = morphTargets[ vk ].vertices[ face.d ]; - - vka = morphTargetsArrays[ vk ]; - - vka[ offset_morphTarget ] = v1.x; - vka[ offset_morphTarget + 1 ] = v1.y; - vka[ offset_morphTarget + 2 ] = v1.z; - - vka[ offset_morphTarget + 3 ] = v2.x; - vka[ offset_morphTarget + 4 ] = v2.y; - vka[ offset_morphTarget + 5 ] = v2.z; - - vka[ offset_morphTarget + 6 ] = v3.x; - vka[ offset_morphTarget + 7 ] = v3.y; - vka[ offset_morphTarget + 8 ] = v3.z; - - vka[ offset_morphTarget + 9 ] = v4.x; - vka[ offset_morphTarget + 10 ] = v4.y; - vka[ offset_morphTarget + 11 ] = v4.z; - - // morph normals - - if ( material.morphNormals ) { - - if ( needsSmoothNormals ) { - - faceVertexNormals = morphNormals[ vk ].vertexNormals[ chf ]; - - n1 = faceVertexNormals.a; - n2 = faceVertexNormals.b; - n3 = faceVertexNormals.c; - n4 = faceVertexNormals.d; - - } else { - - n1 = morphNormals[ vk ].faceNormals[ chf ]; - n2 = n1; - n3 = n1; - n4 = n1; - - } - - nka = morphNormalsArrays[ vk ]; - - nka[ offset_morphTarget ] = n1.x; - nka[ offset_morphTarget + 1 ] = n1.y; - nka[ offset_morphTarget + 2 ] = n1.z; - - nka[ offset_morphTarget + 3 ] = n2.x; - nka[ offset_morphTarget + 4 ] = n2.y; - nka[ offset_morphTarget + 5 ] = n2.z; - - nka[ offset_morphTarget + 6 ] = n3.x; - nka[ offset_morphTarget + 7 ] = n3.y; - nka[ offset_morphTarget + 8 ] = n3.z; - - nka[ offset_morphTarget + 9 ] = n4.x; - nka[ offset_morphTarget + 10 ] = n4.y; - nka[ offset_morphTarget + 11 ] = n4.z; - - } - - // - - offset_morphTarget += 12; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphTargetsBuffers[ vk ] ); - _gl.bufferData( _gl.ARRAY_BUFFER, morphTargetsArrays[ vk ], hint ); - - if ( material.morphNormals ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphNormalsBuffers[ vk ] ); - _gl.bufferData( _gl.ARRAY_BUFFER, morphNormalsArrays[ vk ], hint ); - - } - - } - - } - - if ( obj_skinWeights.length ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - // weights - - sw1 = obj_skinWeights[ face.a ]; - sw2 = obj_skinWeights[ face.b ]; - sw3 = obj_skinWeights[ face.c ]; - - skinWeightArray[ offset_skin ] = sw1.x; - skinWeightArray[ offset_skin + 1 ] = sw1.y; - skinWeightArray[ offset_skin + 2 ] = sw1.z; - skinWeightArray[ offset_skin + 3 ] = sw1.w; - - skinWeightArray[ offset_skin + 4 ] = sw2.x; - skinWeightArray[ offset_skin + 5 ] = sw2.y; - skinWeightArray[ offset_skin + 6 ] = sw2.z; - skinWeightArray[ offset_skin + 7 ] = sw2.w; - - skinWeightArray[ offset_skin + 8 ] = sw3.x; - skinWeightArray[ offset_skin + 9 ] = sw3.y; - skinWeightArray[ offset_skin + 10 ] = sw3.z; - skinWeightArray[ offset_skin + 11 ] = sw3.w; - - // indices - - si1 = obj_skinIndices[ face.a ]; - si2 = obj_skinIndices[ face.b ]; - si3 = obj_skinIndices[ face.c ]; - - skinIndexArray[ offset_skin ] = si1.x; - skinIndexArray[ offset_skin + 1 ] = si1.y; - skinIndexArray[ offset_skin + 2 ] = si1.z; - skinIndexArray[ offset_skin + 3 ] = si1.w; - - skinIndexArray[ offset_skin + 4 ] = si2.x; - skinIndexArray[ offset_skin + 5 ] = si2.y; - skinIndexArray[ offset_skin + 6 ] = si2.z; - skinIndexArray[ offset_skin + 7 ] = si2.w; - - skinIndexArray[ offset_skin + 8 ] = si3.x; - skinIndexArray[ offset_skin + 9 ] = si3.y; - skinIndexArray[ offset_skin + 10 ] = si3.z; - skinIndexArray[ offset_skin + 11 ] = si3.w; - - // vertices A - - sa1 = obj_skinVerticesA[ face.a ]; - sa2 = obj_skinVerticesA[ face.b ]; - sa3 = obj_skinVerticesA[ face.c ]; - - skinVertexAArray[ offset_skin ] = sa1.x; - skinVertexAArray[ offset_skin + 1 ] = sa1.y; - skinVertexAArray[ offset_skin + 2 ] = sa1.z; - skinVertexAArray[ offset_skin + 3 ] = 1; // pad for faster vertex shader - - skinVertexAArray[ offset_skin + 4 ] = sa2.x; - skinVertexAArray[ offset_skin + 5 ] = sa2.y; - skinVertexAArray[ offset_skin + 6 ] = sa2.z; - skinVertexAArray[ offset_skin + 7 ] = 1; - - skinVertexAArray[ offset_skin + 8 ] = sa3.x; - skinVertexAArray[ offset_skin + 9 ] = sa3.y; - skinVertexAArray[ offset_skin + 10 ] = sa3.z; - skinVertexAArray[ offset_skin + 11 ] = 1; - - // vertices B - - sb1 = obj_skinVerticesB[ face.a ]; - sb2 = obj_skinVerticesB[ face.b ]; - sb3 = obj_skinVerticesB[ face.c ]; - - skinVertexBArray[ offset_skin ] = sb1.x; - skinVertexBArray[ offset_skin + 1 ] = sb1.y; - skinVertexBArray[ offset_skin + 2 ] = sb1.z; - skinVertexBArray[ offset_skin + 3 ] = 1; // pad for faster vertex shader - - skinVertexBArray[ offset_skin + 4 ] = sb2.x; - skinVertexBArray[ offset_skin + 5 ] = sb2.y; - skinVertexBArray[ offset_skin + 6 ] = sb2.z; - skinVertexBArray[ offset_skin + 7 ] = 1; - - skinVertexBArray[ offset_skin + 8 ] = sb3.x; - skinVertexBArray[ offset_skin + 9 ] = sb3.y; - skinVertexBArray[ offset_skin + 10 ] = sb3.z; - skinVertexBArray[ offset_skin + 11 ] = 1; - - offset_skin += 12; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - // weights - - sw1 = obj_skinWeights[ face.a ]; - sw2 = obj_skinWeights[ face.b ]; - sw3 = obj_skinWeights[ face.c ]; - sw4 = obj_skinWeights[ face.d ]; - - skinWeightArray[ offset_skin ] = sw1.x; - skinWeightArray[ offset_skin + 1 ] = sw1.y; - skinWeightArray[ offset_skin + 2 ] = sw1.z; - skinWeightArray[ offset_skin + 3 ] = sw1.w; - - skinWeightArray[ offset_skin + 4 ] = sw2.x; - skinWeightArray[ offset_skin + 5 ] = sw2.y; - skinWeightArray[ offset_skin + 6 ] = sw2.z; - skinWeightArray[ offset_skin + 7 ] = sw2.w; - - skinWeightArray[ offset_skin + 8 ] = sw3.x; - skinWeightArray[ offset_skin + 9 ] = sw3.y; - skinWeightArray[ offset_skin + 10 ] = sw3.z; - skinWeightArray[ offset_skin + 11 ] = sw3.w; - - skinWeightArray[ offset_skin + 12 ] = sw4.x; - skinWeightArray[ offset_skin + 13 ] = sw4.y; - skinWeightArray[ offset_skin + 14 ] = sw4.z; - skinWeightArray[ offset_skin + 15 ] = sw4.w; - - // indices - - si1 = obj_skinIndices[ face.a ]; - si2 = obj_skinIndices[ face.b ]; - si3 = obj_skinIndices[ face.c ]; - si4 = obj_skinIndices[ face.d ]; - - skinIndexArray[ offset_skin ] = si1.x; - skinIndexArray[ offset_skin + 1 ] = si1.y; - skinIndexArray[ offset_skin + 2 ] = si1.z; - skinIndexArray[ offset_skin + 3 ] = si1.w; - - skinIndexArray[ offset_skin + 4 ] = si2.x; - skinIndexArray[ offset_skin + 5 ] = si2.y; - skinIndexArray[ offset_skin + 6 ] = si2.z; - skinIndexArray[ offset_skin + 7 ] = si2.w; - - skinIndexArray[ offset_skin + 8 ] = si3.x; - skinIndexArray[ offset_skin + 9 ] = si3.y; - skinIndexArray[ offset_skin + 10 ] = si3.z; - skinIndexArray[ offset_skin + 11 ] = si3.w; - - skinIndexArray[ offset_skin + 12 ] = si4.x; - skinIndexArray[ offset_skin + 13 ] = si4.y; - skinIndexArray[ offset_skin + 14 ] = si4.z; - skinIndexArray[ offset_skin + 15 ] = si4.w; - - // vertices A - - sa1 = obj_skinVerticesA[ face.a ]; - sa2 = obj_skinVerticesA[ face.b ]; - sa3 = obj_skinVerticesA[ face.c ]; - sa4 = obj_skinVerticesA[ face.d ]; - - skinVertexAArray[ offset_skin ] = sa1.x; - skinVertexAArray[ offset_skin + 1 ] = sa1.y; - skinVertexAArray[ offset_skin + 2 ] = sa1.z; - skinVertexAArray[ offset_skin + 3 ] = 1; // pad for faster vertex shader - - skinVertexAArray[ offset_skin + 4 ] = sa2.x; - skinVertexAArray[ offset_skin + 5 ] = sa2.y; - skinVertexAArray[ offset_skin + 6 ] = sa2.z; - skinVertexAArray[ offset_skin + 7 ] = 1; - - skinVertexAArray[ offset_skin + 8 ] = sa3.x; - skinVertexAArray[ offset_skin + 9 ] = sa3.y; - skinVertexAArray[ offset_skin + 10 ] = sa3.z; - skinVertexAArray[ offset_skin + 11 ] = 1; - - skinVertexAArray[ offset_skin + 12 ] = sa4.x; - skinVertexAArray[ offset_skin + 13 ] = sa4.y; - skinVertexAArray[ offset_skin + 14 ] = sa4.z; - skinVertexAArray[ offset_skin + 15 ] = 1; - - // vertices B - - sb1 = obj_skinVerticesB[ face.a ]; - sb2 = obj_skinVerticesB[ face.b ]; - sb3 = obj_skinVerticesB[ face.c ]; - sb4 = obj_skinVerticesB[ face.d ]; - - skinVertexBArray[ offset_skin ] = sb1.x; - skinVertexBArray[ offset_skin + 1 ] = sb1.y; - skinVertexBArray[ offset_skin + 2 ] = sb1.z; - skinVertexBArray[ offset_skin + 3 ] = 1; // pad for faster vertex shader - - skinVertexBArray[ offset_skin + 4 ] = sb2.x; - skinVertexBArray[ offset_skin + 5 ] = sb2.y; - skinVertexBArray[ offset_skin + 6 ] = sb2.z; - skinVertexBArray[ offset_skin + 7 ] = 1; - - skinVertexBArray[ offset_skin + 8 ] = sb3.x; - skinVertexBArray[ offset_skin + 9 ] = sb3.y; - skinVertexBArray[ offset_skin + 10 ] = sb3.z; - skinVertexBArray[ offset_skin + 11 ] = 1; - - skinVertexBArray[ offset_skin + 12 ] = sb4.x; - skinVertexBArray[ offset_skin + 13 ] = sb4.y; - skinVertexBArray[ offset_skin + 14 ] = sb4.z; - skinVertexBArray[ offset_skin + 15 ] = 1; - - offset_skin += 16; - - } - - if ( offset_skin > 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinVertexABuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, skinVertexAArray, hint ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinVertexBBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, skinVertexBArray, hint ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinIndicesBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, skinIndexArray, hint ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinWeightsBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, skinWeightArray, hint ); - - } - - } - - if ( dirtyColors && vertexColorType ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - vertexColors = face.vertexColors; - faceColor = face.color; - - if ( vertexColors.length === 3 && vertexColorType === THREE.VertexColors ) { - - c1 = vertexColors[ 0 ]; - c2 = vertexColors[ 1 ]; - c3 = vertexColors[ 2 ]; - - } else { - - c1 = faceColor; - c2 = faceColor; - c3 = faceColor; - - } - - colorArray[ offset_color ] = c1.r; - colorArray[ offset_color + 1 ] = c1.g; - colorArray[ offset_color + 2 ] = c1.b; - - colorArray[ offset_color + 3 ] = c2.r; - colorArray[ offset_color + 4 ] = c2.g; - colorArray[ offset_color + 5 ] = c2.b; - - colorArray[ offset_color + 6 ] = c3.r; - colorArray[ offset_color + 7 ] = c3.g; - colorArray[ offset_color + 8 ] = c3.b; - - offset_color += 9; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - vertexColors = face.vertexColors; - faceColor = face.color; - - if ( vertexColors.length === 4 && vertexColorType === THREE.VertexColors ) { - - c1 = vertexColors[ 0 ]; - c2 = vertexColors[ 1 ]; - c3 = vertexColors[ 2 ]; - c4 = vertexColors[ 3 ]; - - } else { - - c1 = faceColor; - c2 = faceColor; - c3 = faceColor; - c4 = faceColor; - - } - - colorArray[ offset_color ] = c1.r; - colorArray[ offset_color + 1 ] = c1.g; - colorArray[ offset_color + 2 ] = c1.b; - - colorArray[ offset_color + 3 ] = c2.r; - colorArray[ offset_color + 4 ] = c2.g; - colorArray[ offset_color + 5 ] = c2.b; - - colorArray[ offset_color + 6 ] = c3.r; - colorArray[ offset_color + 7 ] = c3.g; - colorArray[ offset_color + 8 ] = c3.b; - - colorArray[ offset_color + 9 ] = c4.r; - colorArray[ offset_color + 10 ] = c4.g; - colorArray[ offset_color + 11 ] = c4.b; - - offset_color += 12; - - } - - if ( offset_color > 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglColorBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, colorArray, hint ); - - } - - } - - if ( dirtyTangents && geometry.hasTangents ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - vertexTangents = face.vertexTangents; - - t1 = vertexTangents[ 0 ]; - t2 = vertexTangents[ 1 ]; - t3 = vertexTangents[ 2 ]; - - tangentArray[ offset_tangent ] = t1.x; - tangentArray[ offset_tangent + 1 ] = t1.y; - tangentArray[ offset_tangent + 2 ] = t1.z; - tangentArray[ offset_tangent + 3 ] = t1.w; - - tangentArray[ offset_tangent + 4 ] = t2.x; - tangentArray[ offset_tangent + 5 ] = t2.y; - tangentArray[ offset_tangent + 6 ] = t2.z; - tangentArray[ offset_tangent + 7 ] = t2.w; - - tangentArray[ offset_tangent + 8 ] = t3.x; - tangentArray[ offset_tangent + 9 ] = t3.y; - tangentArray[ offset_tangent + 10 ] = t3.z; - tangentArray[ offset_tangent + 11 ] = t3.w; - - offset_tangent += 12; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - vertexTangents = face.vertexTangents; - - t1 = vertexTangents[ 0 ]; - t2 = vertexTangents[ 1 ]; - t3 = vertexTangents[ 2 ]; - t4 = vertexTangents[ 3 ]; - - tangentArray[ offset_tangent ] = t1.x; - tangentArray[ offset_tangent + 1 ] = t1.y; - tangentArray[ offset_tangent + 2 ] = t1.z; - tangentArray[ offset_tangent + 3 ] = t1.w; - - tangentArray[ offset_tangent + 4 ] = t2.x; - tangentArray[ offset_tangent + 5 ] = t2.y; - tangentArray[ offset_tangent + 6 ] = t2.z; - tangentArray[ offset_tangent + 7 ] = t2.w; - - tangentArray[ offset_tangent + 8 ] = t3.x; - tangentArray[ offset_tangent + 9 ] = t3.y; - tangentArray[ offset_tangent + 10 ] = t3.z; - tangentArray[ offset_tangent + 11 ] = t3.w; - - tangentArray[ offset_tangent + 12 ] = t4.x; - tangentArray[ offset_tangent + 13 ] = t4.y; - tangentArray[ offset_tangent + 14 ] = t4.z; - tangentArray[ offset_tangent + 15 ] = t4.w; - - offset_tangent += 16; - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglTangentBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, tangentArray, hint ); - - } - - if ( dirtyNormals && normalType ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - vertexNormals = face.vertexNormals; - faceNormal = face.normal; - - if ( vertexNormals.length === 3 && needsSmoothNormals ) { - - for ( i = 0; i < 3; i ++ ) { - - vn = vertexNormals[ i ]; - - normalArray[ offset_normal ] = vn.x; - normalArray[ offset_normal + 1 ] = vn.y; - normalArray[ offset_normal + 2 ] = vn.z; - - offset_normal += 3; - - } - - } else { - - for ( i = 0; i < 3; i ++ ) { - - normalArray[ offset_normal ] = faceNormal.x; - normalArray[ offset_normal + 1 ] = faceNormal.y; - normalArray[ offset_normal + 2 ] = faceNormal.z; - - offset_normal += 3; - - } - - } - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - vertexNormals = face.vertexNormals; - faceNormal = face.normal; - - if ( vertexNormals.length === 4 && needsSmoothNormals ) { - - for ( i = 0; i < 4; i ++ ) { - - vn = vertexNormals[ i ]; - - normalArray[ offset_normal ] = vn.x; - normalArray[ offset_normal + 1 ] = vn.y; - normalArray[ offset_normal + 2 ] = vn.z; - - offset_normal += 3; - - } - - } else { - - for ( i = 0; i < 4; i ++ ) { - - normalArray[ offset_normal ] = faceNormal.x; - normalArray[ offset_normal + 1 ] = faceNormal.y; - normalArray[ offset_normal + 2 ] = faceNormal.z; - - offset_normal += 3; - - } - - } - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglNormalBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, normalArray, hint ); - - } - - if ( dirtyUvs && obj_uvs && uvType ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - fi = chunk_faces3[ f ]; - - face = obj_faces[ fi ]; - uv = obj_uvs[ fi ]; - - if ( uv === undefined ) continue; - - for ( i = 0; i < 3; i ++ ) { - - uvi = uv[ i ]; - - uvArray[ offset_uv ] = uvi.u; - uvArray[ offset_uv + 1 ] = uvi.v; - - offset_uv += 2; - - } - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - fi = chunk_faces4[ f ]; - - face = obj_faces[ fi ]; - uv = obj_uvs[ fi ]; - - if ( uv === undefined ) continue; - - for ( i = 0; i < 4; i ++ ) { - - uvi = uv[ i ]; - - uvArray[ offset_uv ] = uvi.u; - uvArray[ offset_uv + 1 ] = uvi.v; - - offset_uv += 2; - - } - - } - - if ( offset_uv > 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglUVBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, uvArray, hint ); - - } - - } - - if ( dirtyUvs && obj_uvs2 && uvType ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - fi = chunk_faces3[ f ]; - - face = obj_faces[ fi ]; - uv2 = obj_uvs2[ fi ]; - - if ( uv2 === undefined ) continue; - - for ( i = 0; i < 3; i ++ ) { - - uv2i = uv2[ i ]; - - uv2Array[ offset_uv2 ] = uv2i.u; - uv2Array[ offset_uv2 + 1 ] = uv2i.v; - - offset_uv2 += 2; - - } - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - fi = chunk_faces4[ f ]; - - face = obj_faces[ fi ]; - uv2 = obj_uvs2[ fi ]; - - if ( uv2 === undefined ) continue; - - for ( i = 0; i < 4; i ++ ) { - - uv2i = uv2[ i ]; - - uv2Array[ offset_uv2 ] = uv2i.u; - uv2Array[ offset_uv2 + 1 ] = uv2i.v; - - offset_uv2 += 2; - - } - - } - - if ( offset_uv2 > 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglUV2Buffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, uv2Array, hint ); - - } - - } - - if ( dirtyElements ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - faceArray[ offset_face ] = vertexIndex; - faceArray[ offset_face + 1 ] = vertexIndex + 1; - faceArray[ offset_face + 2 ] = vertexIndex + 2; - - offset_face += 3; - - lineArray[ offset_line ] = vertexIndex; - lineArray[ offset_line + 1 ] = vertexIndex + 1; - - lineArray[ offset_line + 2 ] = vertexIndex; - lineArray[ offset_line + 3 ] = vertexIndex + 2; - - lineArray[ offset_line + 4 ] = vertexIndex + 1; - lineArray[ offset_line + 5 ] = vertexIndex + 2; - - offset_line += 6; - - vertexIndex += 3; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - faceArray[ offset_face ] = vertexIndex; - faceArray[ offset_face + 1 ] = vertexIndex + 1; - faceArray[ offset_face + 2 ] = vertexIndex + 3; - - faceArray[ offset_face + 3 ] = vertexIndex + 1; - faceArray[ offset_face + 4 ] = vertexIndex + 2; - faceArray[ offset_face + 5 ] = vertexIndex + 3; - - offset_face += 6; - - lineArray[ offset_line ] = vertexIndex; - lineArray[ offset_line + 1 ] = vertexIndex + 1; - - lineArray[ offset_line + 2 ] = vertexIndex; - lineArray[ offset_line + 3 ] = vertexIndex + 3; - - lineArray[ offset_line + 4 ] = vertexIndex + 1; - lineArray[ offset_line + 5 ] = vertexIndex + 2; - - lineArray[ offset_line + 6 ] = vertexIndex + 2; - lineArray[ offset_line + 7 ] = vertexIndex + 3; - - offset_line += 8; - - vertexIndex += 4; - - } - - _gl.bindBuffer( _gl.ELEMENT_ARRAY_BUFFER, geometryGroup.__webglFaceBuffer ); - _gl.bufferData( _gl.ELEMENT_ARRAY_BUFFER, faceArray, hint ); - - _gl.bindBuffer( _gl.ELEMENT_ARRAY_BUFFER, geometryGroup.__webglLineBuffer ); - _gl.bufferData( _gl.ELEMENT_ARRAY_BUFFER, lineArray, hint ); - - } - - if ( customAttributes ) { - - for ( i = 0, il = customAttributes.length; i < il; i ++ ) { - - customAttribute = customAttributes[ i ]; - - if ( ! customAttribute.__original.needsUpdate ) continue; - - offset_custom = 0; - offset_customSrc = 0; - - if ( customAttribute.size === 1 ) { - - if ( customAttribute.boundTo === undefined || customAttribute.boundTo === "vertices" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - customAttribute.array[ offset_custom ] = customAttribute.value[ face.a ]; - customAttribute.array[ offset_custom + 1 ] = customAttribute.value[ face.b ]; - customAttribute.array[ offset_custom + 2 ] = customAttribute.value[ face.c ]; - - offset_custom += 3; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - customAttribute.array[ offset_custom ] = customAttribute.value[ face.a ]; - customAttribute.array[ offset_custom + 1 ] = customAttribute.value[ face.b ]; - customAttribute.array[ offset_custom + 2 ] = customAttribute.value[ face.c ]; - customAttribute.array[ offset_custom + 3 ] = customAttribute.value[ face.d ]; - - offset_custom += 4; - - } - - } else if ( customAttribute.boundTo === "faces" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces3[ f ] ]; - - customAttribute.array[ offset_custom ] = value; - customAttribute.array[ offset_custom + 1 ] = value; - customAttribute.array[ offset_custom + 2 ] = value; - - offset_custom += 3; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces4[ f ] ]; - - customAttribute.array[ offset_custom ] = value; - customAttribute.array[ offset_custom + 1 ] = value; - customAttribute.array[ offset_custom + 2 ] = value; - customAttribute.array[ offset_custom + 3 ] = value; - - offset_custom += 4; - - } - - } - - } else if ( customAttribute.size === 2 ) { - - if ( customAttribute.boundTo === undefined || customAttribute.boundTo === "vertices" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - - customAttribute.array[ offset_custom + 2 ] = v2.x; - customAttribute.array[ offset_custom + 3 ] = v2.y; - - customAttribute.array[ offset_custom + 4 ] = v3.x; - customAttribute.array[ offset_custom + 5 ] = v3.y; - - offset_custom += 6; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - v4 = customAttribute.value[ face.d ]; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - - customAttribute.array[ offset_custom + 2 ] = v2.x; - customAttribute.array[ offset_custom + 3 ] = v2.y; - - customAttribute.array[ offset_custom + 4 ] = v3.x; - customAttribute.array[ offset_custom + 5 ] = v3.y; - - customAttribute.array[ offset_custom + 6 ] = v4.x; - customAttribute.array[ offset_custom + 7 ] = v4.y; - - offset_custom += 8; - - } - - } else if ( customAttribute.boundTo === "faces" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces3[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - - customAttribute.array[ offset_custom + 2 ] = v2.x; - customAttribute.array[ offset_custom + 3 ] = v2.y; - - customAttribute.array[ offset_custom + 4 ] = v3.x; - customAttribute.array[ offset_custom + 5 ] = v3.y; - - offset_custom += 6; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces4[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - v4 = value; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - - customAttribute.array[ offset_custom + 2 ] = v2.x; - customAttribute.array[ offset_custom + 3 ] = v2.y; - - customAttribute.array[ offset_custom + 4 ] = v3.x; - customAttribute.array[ offset_custom + 5 ] = v3.y; - - customAttribute.array[ offset_custom + 6 ] = v4.x; - customAttribute.array[ offset_custom + 7 ] = v4.y; - - offset_custom += 8; - - } - - } - - } else if ( customAttribute.size === 3 ) { - - var pp; - - if ( customAttribute.type === "c" ) { - - pp = [ "r", "g", "b" ]; - - } else { - - pp = [ "x", "y", "z" ]; - - } - - if ( customAttribute.boundTo === undefined || customAttribute.boundTo === "vertices" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - - customAttribute.array[ offset_custom ] = v1[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 1 ] = v1[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 2 ] = v1[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 3 ] = v2[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 4 ] = v2[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 5 ] = v2[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 6 ] = v3[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 7 ] = v3[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 8 ] = v3[ pp[ 2 ] ]; - - offset_custom += 9; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - v4 = customAttribute.value[ face.d ]; - - customAttribute.array[ offset_custom ] = v1[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 1 ] = v1[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 2 ] = v1[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 3 ] = v2[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 4 ] = v2[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 5 ] = v2[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 6 ] = v3[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 7 ] = v3[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 8 ] = v3[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 9 ] = v4[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 10 ] = v4[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 11 ] = v4[ pp[ 2 ] ]; - - offset_custom += 12; - - } - - } else if ( customAttribute.boundTo === "faces" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces3[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - - customAttribute.array[ offset_custom ] = v1[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 1 ] = v1[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 2 ] = v1[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 3 ] = v2[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 4 ] = v2[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 5 ] = v2[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 6 ] = v3[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 7 ] = v3[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 8 ] = v3[ pp[ 2 ] ]; - - offset_custom += 9; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces4[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - v4 = value; - - customAttribute.array[ offset_custom ] = v1[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 1 ] = v1[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 2 ] = v1[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 3 ] = v2[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 4 ] = v2[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 5 ] = v2[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 6 ] = v3[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 7 ] = v3[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 8 ] = v3[ pp[ 2 ] ]; - - customAttribute.array[ offset_custom + 9 ] = v4[ pp[ 0 ] ]; - customAttribute.array[ offset_custom + 10 ] = v4[ pp[ 1 ] ]; - customAttribute.array[ offset_custom + 11 ] = v4[ pp[ 2 ] ]; - - offset_custom += 12; - - } - - } - - } else if ( customAttribute.size === 4 ) { - - if ( customAttribute.boundTo === undefined || customAttribute.boundTo === "vertices" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces3[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - customAttribute.array[ offset_custom + 2 ] = v1.z; - customAttribute.array[ offset_custom + 3 ] = v1.w; - - customAttribute.array[ offset_custom + 4 ] = v2.x; - customAttribute.array[ offset_custom + 5 ] = v2.y; - customAttribute.array[ offset_custom + 6 ] = v2.z; - customAttribute.array[ offset_custom + 7 ] = v2.w; - - customAttribute.array[ offset_custom + 8 ] = v3.x; - customAttribute.array[ offset_custom + 9 ] = v3.y; - customAttribute.array[ offset_custom + 10 ] = v3.z; - customAttribute.array[ offset_custom + 11 ] = v3.w; - - offset_custom += 12; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - face = obj_faces[ chunk_faces4[ f ] ]; - - v1 = customAttribute.value[ face.a ]; - v2 = customAttribute.value[ face.b ]; - v3 = customAttribute.value[ face.c ]; - v4 = customAttribute.value[ face.d ]; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - customAttribute.array[ offset_custom + 2 ] = v1.z; - customAttribute.array[ offset_custom + 3 ] = v1.w; - - customAttribute.array[ offset_custom + 4 ] = v2.x; - customAttribute.array[ offset_custom + 5 ] = v2.y; - customAttribute.array[ offset_custom + 6 ] = v2.z; - customAttribute.array[ offset_custom + 7 ] = v2.w; - - customAttribute.array[ offset_custom + 8 ] = v3.x; - customAttribute.array[ offset_custom + 9 ] = v3.y; - customAttribute.array[ offset_custom + 10 ] = v3.z; - customAttribute.array[ offset_custom + 11 ] = v3.w; - - customAttribute.array[ offset_custom + 12 ] = v4.x; - customAttribute.array[ offset_custom + 13 ] = v4.y; - customAttribute.array[ offset_custom + 14 ] = v4.z; - customAttribute.array[ offset_custom + 15 ] = v4.w; - - offset_custom += 16; - - } - - } else if ( customAttribute.boundTo === "faces" ) { - - for ( f = 0, fl = chunk_faces3.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces3[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - customAttribute.array[ offset_custom + 2 ] = v1.z; - customAttribute.array[ offset_custom + 3 ] = v1.w; - - customAttribute.array[ offset_custom + 4 ] = v2.x; - customAttribute.array[ offset_custom + 5 ] = v2.y; - customAttribute.array[ offset_custom + 6 ] = v2.z; - customAttribute.array[ offset_custom + 7 ] = v2.w; - - customAttribute.array[ offset_custom + 8 ] = v3.x; - customAttribute.array[ offset_custom + 9 ] = v3.y; - customAttribute.array[ offset_custom + 10 ] = v3.z; - customAttribute.array[ offset_custom + 11 ] = v3.w; - - offset_custom += 12; - - } - - for ( f = 0, fl = chunk_faces4.length; f < fl; f ++ ) { - - value = customAttribute.value[ chunk_faces4[ f ] ]; - - v1 = value; - v2 = value; - v3 = value; - v4 = value; - - customAttribute.array[ offset_custom ] = v1.x; - customAttribute.array[ offset_custom + 1 ] = v1.y; - customAttribute.array[ offset_custom + 2 ] = v1.z; - customAttribute.array[ offset_custom + 3 ] = v1.w; - - customAttribute.array[ offset_custom + 4 ] = v2.x; - customAttribute.array[ offset_custom + 5 ] = v2.y; - customAttribute.array[ offset_custom + 6 ] = v2.z; - customAttribute.array[ offset_custom + 7 ] = v2.w; - - customAttribute.array[ offset_custom + 8 ] = v3.x; - customAttribute.array[ offset_custom + 9 ] = v3.y; - customAttribute.array[ offset_custom + 10 ] = v3.z; - customAttribute.array[ offset_custom + 11 ] = v3.w; - - customAttribute.array[ offset_custom + 12 ] = v4.x; - customAttribute.array[ offset_custom + 13 ] = v4.y; - customAttribute.array[ offset_custom + 14 ] = v4.z; - customAttribute.array[ offset_custom + 15 ] = v4.w; - - offset_custom += 16; - - } - - } - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, customAttribute.buffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, customAttribute.array, hint ); - - } - - } - - if ( dispose ) { - - delete geometryGroup.__inittedArrays; - delete geometryGroup.__colorArray; - delete geometryGroup.__normalArray; - delete geometryGroup.__tangentArray; - delete geometryGroup.__uvArray; - delete geometryGroup.__uv2Array; - delete geometryGroup.__faceArray; - delete geometryGroup.__vertexArray; - delete geometryGroup.__lineArray; - delete geometryGroup.__skinVertexAArray; - delete geometryGroup.__skinVertexBArray; - delete geometryGroup.__skinIndexArray; - delete geometryGroup.__skinWeightArray; - - } - - }; - - // Buffer rendering - - this.renderBufferImmediate = function ( object, program, shading ) { - - if ( ! object.__webglVertexBuffer ) object.__webglVertexBuffer = _gl.createBuffer(); - if ( ! object.__webglNormalBuffer ) object.__webglNormalBuffer = _gl.createBuffer(); - - if ( object.hasPos ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, object.__webglVertexBuffer ); - _gl.bufferData( _gl.ARRAY_BUFFER, object.positionArray, _gl.DYNAMIC_DRAW ); - _gl.enableVertexAttribArray( program.attributes.position ); - _gl.vertexAttribPointer( program.attributes.position, 3, _gl.FLOAT, false, 0, 0 ); - - } - - if ( object.hasNormal ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, object.__webglNormalBuffer ); - - if ( shading === THREE.FlatShading ) { - - var nx, ny, nz, - nax, nbx, ncx, nay, nby, ncy, naz, nbz, ncz, - normalArray, - i, il = object.count * 3; - - for( i = 0; i < il; i += 9 ) { - - normalArray = object.normalArray; - - nax = normalArray[ i ]; - nay = normalArray[ i + 1 ]; - naz = normalArray[ i + 2 ]; - - nbx = normalArray[ i + 3 ]; - nby = normalArray[ i + 4 ]; - nbz = normalArray[ i + 5 ]; - - ncx = normalArray[ i + 6 ]; - ncy = normalArray[ i + 7 ]; - ncz = normalArray[ i + 8 ]; - - nx = ( nax + nbx + ncx ) / 3; - ny = ( nay + nby + ncy ) / 3; - nz = ( naz + nbz + ncz ) / 3; - - normalArray[ i ] = nx; - normalArray[ i + 1 ] = ny; - normalArray[ i + 2 ] = nz; - - normalArray[ i + 3 ] = nx; - normalArray[ i + 4 ] = ny; - normalArray[ i + 5 ] = nz; - - normalArray[ i + 6 ] = nx; - normalArray[ i + 7 ] = ny; - normalArray[ i + 8 ] = nz; - - } - - } - - _gl.bufferData( _gl.ARRAY_BUFFER, object.normalArray, _gl.DYNAMIC_DRAW ); - _gl.enableVertexAttribArray( program.attributes.normal ); - _gl.vertexAttribPointer( program.attributes.normal, 3, _gl.FLOAT, false, 0, 0 ); - - } - - _gl.drawArrays( _gl.TRIANGLES, 0, object.count ); - - object.count = 0; - - }; - - this.renderBufferDirect = function ( camera, lights, fog, material, geometryGroup, object ) { - - if ( material.visible === false ) return; - - var program, attributes, linewidth, primitives, a, attribute; - - program = setProgram( camera, lights, fog, material, object ); - - attributes = program.attributes; - - var updateBuffers = false, - wireframeBit = material.wireframe ? 1 : 0, - geometryGroupHash = ( geometryGroup.id * 0xffffff ) + ( program.id * 2 ) + wireframeBit; - - if ( geometryGroupHash !== _currentGeometryGroupHash ) { - - _currentGeometryGroupHash = geometryGroupHash; - updateBuffers = true; - - } - - // render mesh - - if ( object instanceof THREE.Mesh ) { - - var offsets = geometryGroup.offsets; - - for ( var i = 0, il = offsets.length; i < il; ++ i ) { - - if ( updateBuffers ) { - - // vertices - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.vertexPositionBuffer ); - _gl.vertexAttribPointer( attributes.position, geometryGroup.vertexPositionBuffer.itemSize, _gl.FLOAT, false, 0, offsets[ i ].index * 4 * 3 ); - - // normals - - if ( attributes.normal >= 0 && geometryGroup.vertexNormalBuffer ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.vertexNormalBuffer ); - _gl.vertexAttribPointer( attributes.normal, geometryGroup.vertexNormalBuffer.itemSize, _gl.FLOAT, false, 0, offsets[ i ].index * 4 * 3 ); - - } - - // uvs - - if ( attributes.uv >= 0 && geometryGroup.vertexUvBuffer ) { - - if ( geometryGroup.vertexUvBuffer ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.vertexUvBuffer ); - _gl.vertexAttribPointer( attributes.uv, geometryGroup.vertexUvBuffer.itemSize, _gl.FLOAT, false, 0, offsets[ i ].index * 4 * 2 ); - - _gl.enableVertexAttribArray( attributes.uv ); - - } else { - - _gl.disableVertexAttribArray( attributes.uv ); - - } - - } - - // colors - - if ( attributes.color >= 0 && geometryGroup.vertexColorBuffer ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.vertexColorBuffer ); - _gl.vertexAttribPointer( attributes.color, geometryGroup.vertexColorBuffer.itemSize, _gl.FLOAT, false, 0, offsets[ i ].index * 4 * 4 ); - - - } - - _gl.bindBuffer( _gl.ELEMENT_ARRAY_BUFFER, geometryGroup.vertexIndexBuffer ); - - } - - // render indexed triangles - - _gl.drawElements( _gl.TRIANGLES, offsets[ i ].count, _gl.UNSIGNED_SHORT, offsets[ i ].start * 2 ); // 2 = Uint16 - - _this.info.render.calls ++; - _this.info.render.vertices += offsets[ i ].count; // not really true, here vertices can be shared - _this.info.render.faces += offsets[ i ].count / 3; - - } - - } - - }; - - this.renderBuffer = function ( camera, lights, fog, material, geometryGroup, object ) { - - if ( material.visible === false ) return; - - var program, attributes, linewidth, primitives, a, attribute, i, il; - - program = setProgram( camera, lights, fog, material, object ); - - attributes = program.attributes; - - var updateBuffers = false, - wireframeBit = material.wireframe ? 1 : 0, - geometryGroupHash = ( geometryGroup.id * 0xffffff ) + ( program.id * 2 ) + wireframeBit; - - if ( geometryGroupHash !== _currentGeometryGroupHash ) { - - _currentGeometryGroupHash = geometryGroupHash; - updateBuffers = true; - - } - - // vertices - - if ( !material.morphTargets && attributes.position >= 0 ) { - - if ( updateBuffers ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglVertexBuffer ); - _gl.vertexAttribPointer( attributes.position, 3, _gl.FLOAT, false, 0, 0 ); - - } - - } else { - - if ( object.morphTargetBase ) { - - setupMorphTargets( material, geometryGroup, object ); - - } - - } - - - if ( updateBuffers ) { - - // custom attributes - - // Use the per-geometryGroup custom attribute arrays which are setup in initMeshBuffers - - if ( geometryGroup.__webglCustomAttributesList ) { - - for ( i = 0, il = geometryGroup.__webglCustomAttributesList.length; i < il; i ++ ) { - - attribute = geometryGroup.__webglCustomAttributesList[ i ]; - - if( attributes[ attribute.buffer.belongsToAttribute ] >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, attribute.buffer ); - _gl.vertexAttribPointer( attributes[ attribute.buffer.belongsToAttribute ], attribute.size, _gl.FLOAT, false, 0, 0 ); - - } - - } - - } - - - // colors - - if ( attributes.color >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglColorBuffer ); - _gl.vertexAttribPointer( attributes.color, 3, _gl.FLOAT, false, 0, 0 ); - - } - - // normals - - if ( attributes.normal >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglNormalBuffer ); - _gl.vertexAttribPointer( attributes.normal, 3, _gl.FLOAT, false, 0, 0 ); - - } - - // tangents - - if ( attributes.tangent >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglTangentBuffer ); - _gl.vertexAttribPointer( attributes.tangent, 4, _gl.FLOAT, false, 0, 0 ); - - } - - // uvs - - if ( attributes.uv >= 0 ) { - - if ( geometryGroup.__webglUVBuffer ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglUVBuffer ); - _gl.vertexAttribPointer( attributes.uv, 2, _gl.FLOAT, false, 0, 0 ); - - _gl.enableVertexAttribArray( attributes.uv ); - - } else { - - _gl.disableVertexAttribArray( attributes.uv ); - - } - - } - - if ( attributes.uv2 >= 0 ) { - - if ( geometryGroup.__webglUV2Buffer ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglUV2Buffer ); - _gl.vertexAttribPointer( attributes.uv2, 2, _gl.FLOAT, false, 0, 0 ); - - _gl.enableVertexAttribArray( attributes.uv2 ); - - } else { - - _gl.disableVertexAttribArray( attributes.uv2 ); - - } - - } - - if ( material.skinning && - attributes.skinVertexA >= 0 && attributes.skinVertexB >= 0 && - attributes.skinIndex >= 0 && attributes.skinWeight >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinVertexABuffer ); - _gl.vertexAttribPointer( attributes.skinVertexA, 4, _gl.FLOAT, false, 0, 0 ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinVertexBBuffer ); - _gl.vertexAttribPointer( attributes.skinVertexB, 4, _gl.FLOAT, false, 0, 0 ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinIndicesBuffer ); - _gl.vertexAttribPointer( attributes.skinIndex, 4, _gl.FLOAT, false, 0, 0 ); - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglSkinWeightsBuffer ); - _gl.vertexAttribPointer( attributes.skinWeight, 4, _gl.FLOAT, false, 0, 0 ); - - } - - } - - // render mesh - - if ( object instanceof THREE.Mesh ) { - - // wireframe - - if ( material.wireframe ) { - - setLineWidth( material.wireframeLinewidth ); - - if ( updateBuffers ) _gl.bindBuffer( _gl.ELEMENT_ARRAY_BUFFER, geometryGroup.__webglLineBuffer ); - _gl.drawElements( _gl.LINES, geometryGroup.__webglLineCount, _gl.UNSIGNED_SHORT, 0 ); - - // triangles - - } else { - - if ( updateBuffers ) _gl.bindBuffer( _gl.ELEMENT_ARRAY_BUFFER, geometryGroup.__webglFaceBuffer ); - _gl.drawElements( _gl.TRIANGLES, geometryGroup.__webglFaceCount, _gl.UNSIGNED_SHORT, 0 ); - - } - - _this.info.render.calls ++; - _this.info.render.vertices += geometryGroup.__webglFaceCount; - _this.info.render.faces += geometryGroup.__webglFaceCount / 3; - - // render lines - - } else if ( object instanceof THREE.Line ) { - - primitives = ( object.type === THREE.LineStrip ) ? _gl.LINE_STRIP : _gl.LINES; - - setLineWidth( material.linewidth ); - - _gl.drawArrays( primitives, 0, geometryGroup.__webglLineCount ); - - _this.info.render.calls ++; - - // render particles - - } /*else if ( object instanceof THREE.ParticleSystem ) { - - _gl.drawArrays( _gl.POINTS, 0, geometryGroup.__webglParticleCount ); - - _this.info.render.calls ++; - _this.info.render.points += geometryGroup.__webglParticleCount; - - // render ribbon - - } else if ( object instanceof THREE.Ribbon ) { - - _gl.drawArrays( _gl.TRIANGLE_STRIP, 0, geometryGroup.__webglVertexCount ); - - _this.info.render.calls ++; - - }*/ - - }; - - function setupMorphTargets ( material, geometryGroup, object ) { - - // set base - - var attributes = material.program.attributes; - - if ( object.morphTargetBase !== - 1 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphTargetsBuffers[ object.morphTargetBase ] ); - _gl.vertexAttribPointer( attributes.position, 3, _gl.FLOAT, false, 0, 0 ); - - } else if ( attributes.position >= 0 ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglVertexBuffer ); - _gl.vertexAttribPointer( attributes.position, 3, _gl.FLOAT, false, 0, 0 ); - - } - - if ( object.morphTargetForcedOrder.length ) { - - // set forced order - - var m = 0; - var order = object.morphTargetForcedOrder; - var influences = object.morphTargetInfluences; - - while ( m < material.numSupportedMorphTargets && m < order.length ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphTargetsBuffers[ order[ m ] ] ); - _gl.vertexAttribPointer( attributes[ "morphTarget" + m ], 3, _gl.FLOAT, false, 0, 0 ); - - if ( material.morphNormals ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphNormalsBuffers[ order[ m ] ] ); - _gl.vertexAttribPointer( attributes[ "morphNormal" + m ], 3, _gl.FLOAT, false, 0, 0 ); - - } - - object.__webglMorphTargetInfluences[ m ] = influences[ order[ m ] ]; - - m ++; - } - - } else { - - // find most influencing - - var used = []; - var candidateInfluence = - 1; - var candidate = 0; - var influences = object.morphTargetInfluences; - var i, il = influences.length; - var m = 0; - - if ( object.morphTargetBase !== - 1 ) { - - used[ object.morphTargetBase ] = true; - - } - - while ( m < material.numSupportedMorphTargets ) { - - for ( i = 0; i < il; i ++ ) { - - if ( !used[ i ] && influences[ i ] > candidateInfluence ) { - - candidate = i; - candidateInfluence = influences[ candidate ]; - - } - - } - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphTargetsBuffers[ candidate ] ); - _gl.vertexAttribPointer( attributes[ "morphTarget" + m ], 3, _gl.FLOAT, false, 0, 0 ); - - if ( material.morphNormals ) { - - _gl.bindBuffer( _gl.ARRAY_BUFFER, geometryGroup.__webglMorphNormalsBuffers[ candidate ] ); - _gl.vertexAttribPointer( attributes[ "morphNormal" + m ], 3, _gl.FLOAT, false, 0, 0 ); - - } - - object.__webglMorphTargetInfluences[ m ] = candidateInfluence; - - used[ candidate ] = 1; - candidateInfluence = -1; - m ++; - - } - - } - - // load updated influences uniform - - if( material.program.uniforms.morphTargetInfluences !== null ) { - - _gl.uniform1fv( material.program.uniforms.morphTargetInfluences, object.__webglMorphTargetInfluences ); - - } - - }; - - - function painterSort ( a, b ) { - - return b.z - a.z; - - }; - - // Rendering - - this.render = function ( scene, camera, renderTarget, forceClear ) { - - var i, il, - - webglObject, object, - renderList, - - lights = scene.__lights, - fog = scene.fog; - - // reset caching for this frame - - _currentMaterialId = -1; - _lightsNeedUpdate = true; - - // update scene graph - - if ( camera.parent === undefined ) { - - console.warn( 'DEPRECATED: Camera hasn\'t been added to a Scene. Adding it...' ); - scene.add( camera ); - - } - - if ( this.autoUpdateScene ) scene.updateMatrixWorld(); - - // update camera matrices and frustum - - if ( ! camera._viewMatrixArray ) camera._viewMatrixArray = new Float32Array( 16 ); - if ( ! camera._projectionMatrixArray ) camera._projectionMatrixArray = new Float32Array( 16 ); - - camera.matrixWorldInverse.getInverse( camera.matrixWorld ); - - camera.matrixWorldInverse.flattenToArray( camera._viewMatrixArray ); - camera.projectionMatrix.flattenToArray( camera._projectionMatrixArray ); - - _projScreenMatrix.multiply( camera.projectionMatrix, camera.matrixWorldInverse ); - _frustum.setFromMatrix( _projScreenMatrix ); - - // update WebGL objects - - if ( this.autoUpdateObjects ) this.initWebGLObjects( scene ); - - // custom render plugins (pre pass) - - renderPlugins( this.renderPluginsPre, scene, camera ); - - // - - _this.info.render.calls = 0; - _this.info.render.vertices = 0; - _this.info.render.faces = 0; - _this.info.render.points = 0; - - this.setRenderTarget( renderTarget ); - - if ( this.autoClear || forceClear ) { - - this.clear( this.autoClearColor, this.autoClearDepth, this.autoClearStencil ); - - } - - // set matrices for regular objects (frustum culled) - - renderList = scene.__webglObjects; - - for ( i = 0, il = renderList.length; i < il; i ++ ) { - - webglObject = renderList[ i ]; - object = webglObject.object; - - webglObject.render = false; - - if ( object.visible ) { - - if ( ! ( object instanceof THREE.Mesh || object instanceof THREE.ParticleSystem ) || ! ( object.frustumCulled ) || _frustum.contains( object ) ) { - - //object.matrixWorld.flattenToArray( object._objectMatrixArray ); - - setupMatrices( object, camera ); - - unrollBufferMaterial( webglObject ); - - webglObject.render = true; - - if ( this.sortObjects ) { - - if ( object.renderDepth ) { - - webglObject.z = object.renderDepth; - - } else { - - _vector3.copy( object.matrixWorld.getPosition() ); - _projScreenMatrix.multiplyVector3( _vector3 ); - - webglObject.z = _vector3.z; - - } - - } - - } - - } - - } - - if ( this.sortObjects ) { - - renderList.sort( painterSort ); - - } - - // set matrices for immediate objects - - renderList = scene.__webglObjectsImmediate; - - for ( i = 0, il = renderList.length; i < il; i ++ ) { - - webglObject = renderList[ i ]; - object = webglObject.object; - - if ( object.visible ) { - - /* - if ( object.matrixAutoUpdate ) { - - object.matrixWorld.flattenToArray( object._objectMatrixArray ); - - } - */ - - setupMatrices( object, camera ); - - unrollImmediateBufferMaterial( webglObject ); - - } - - } - - if ( scene.overrideMaterial ) { - - var material = scene.overrideMaterial; - - this.setBlending( material.blending, material.blendEquation, material.blendSrc, material.blendDst ); - this.setDepthTest( material.depthTest ); - this.setDepthWrite( material.depthWrite ); - setPolygonOffset( material.polygonOffset, material.polygonOffsetFactor, material.polygonOffsetUnits ); - - renderObjects( scene.__webglObjects, false, "", camera, lights, fog, true, material ); - renderObjectsImmediate( scene.__webglObjectsImmediate, "", camera, lights, fog, false, material ); - - } else { - - // opaque pass (front-to-back order) - - this.setBlending( THREE.NormalBlending ); - - renderObjects( scene.__webglObjects, true, "opaque", camera, lights, fog, false ); - renderObjectsImmediate( scene.__webglObjectsImmediate, "opaque", camera, lights, fog, false ); - - // transparent pass (back-to-front order) - - renderObjects( scene.__webglObjects, false, "transparent", camera, lights, fog, true ); - renderObjectsImmediate( scene.__webglObjectsImmediate, "transparent", camera, lights, fog, true ); - - } - - // custom render plugins (post pass) - - renderPlugins( this.renderPluginsPost, scene, camera ); - - - // Generate mipmap if we're using any kind of mipmap filtering - - if ( renderTarget && renderTarget.generateMipmaps && renderTarget.minFilter !== THREE.NearestFilter && renderTarget.minFilter !== THREE.LinearFilter ) { - - updateRenderTargetMipmap( renderTarget ); - - } - - // Ensure depth buffer writing is enabled so it can be cleared on next render - - this.setDepthTest( true ); - this.setDepthWrite( true ); - - // _gl.finish(); - - }; - - function renderPlugins( plugins, scene, camera ) { - - if ( ! plugins.length ) return; - - for ( var i = 0, il = plugins.length; i < il; i ++ ) { - - // reset state for plugin (to start from clean slate) - - _currentProgram = null; - _currentCamera = null; - - _oldBlending = -1; - _oldDepthTest = -1; - _oldDepthWrite = -1; - _oldDoubleSided = -1; - _oldFlipSided = -1; - _currentGeometryGroupHash = -1; - _currentMaterialId = -1; - - _lightsNeedUpdate = true; - - plugins[ i ].render( scene, camera, _currentWidth, _currentHeight ); - - // reset state after plugin (anything could have changed) - - _currentProgram = null; - _currentCamera = null; - - _oldBlending = -1; - _oldDepthTest = -1; - _oldDepthWrite = -1; - _oldDoubleSided = -1; - _oldFlipSided = -1; - _currentGeometryGroupHash = -1; - _currentMaterialId = -1; - - _lightsNeedUpdate = true; - - } - - }; - - function renderObjects ( renderList, reverse, materialType, camera, lights, fog, useBlending, overrideMaterial ) { - - var webglObject, object, buffer, material, start, end, delta; - - if ( reverse ) { - - start = renderList.length - 1; - end = -1; - delta = -1; - - } else { - - start = 0; - end = renderList.length; - delta = 1; - } - - for ( var i = start; i !== end; i += delta ) { - - webglObject = renderList[ i ]; - - if ( webglObject.render ) { - - object = webglObject.object; - buffer = webglObject.buffer; - - if ( overrideMaterial ) { - - material = overrideMaterial; - - } else { - - material = webglObject[ materialType ]; - - if ( ! material ) continue; - - if ( useBlending ) _this.setBlending( material.blending, material.blendEquation, material.blendSrc, material.blendDst ); - - _this.setDepthTest( material.depthTest ); - _this.setDepthWrite( material.depthWrite ); - setPolygonOffset( material.polygonOffset, material.polygonOffsetFactor, material.polygonOffsetUnits ); - - } - - _this.setObjectFaces( object ); - - if ( buffer instanceof THREE.BufferGeometry ) { - - _this.renderBufferDirect( camera, lights, fog, material, buffer, object ); - - } else { - - _this.renderBuffer( camera, lights, fog, material, buffer, object ); - - } - - } - - } - - }; - - function renderObjectsImmediate ( renderList, materialType, camera, lights, fog, useBlending, overrideMaterial ) { - - var webglObject, object, material, program; - - for ( var i = 0, il = renderList.length; i < il; i ++ ) { - - webglObject = renderList[ i ]; - object = webglObject.object; - - if ( object.visible ) { - - if ( overrideMaterial ) { - - material = overrideMaterial; - - } else { - - material = webglObject[ materialType ]; - - if ( ! material ) continue; - - if ( useBlending ) _this.setBlending( material.blending, material.blendEquation, material.blendSrc, material.blendDst ); - - _this.setDepthTest( material.depthTest ); - _this.setDepthWrite( material.depthWrite ); - setPolygonOffset( material.polygonOffset, material.polygonOffsetFactor, material.polygonOffsetUnits ); - - } - - _this.renderImmediateObject( camera, lights, fog, material, object ); - - } - - } - - }; - - this.renderImmediateObject = function ( camera, lights, fog, material, object ) { - - var program = setProgram( camera, lights, fog, material, object ); - - _currentGeometryGroupHash = -1; - - _this.setObjectFaces( object ); - - if ( object.immediateRenderCallback ) { - - object.immediateRenderCallback( program, _gl, _frustum ); - - } else { - - object.render( function( object ) { _this.renderBufferImmediate( object, program, material.shading ); } ); - - } - - }; - - function unrollImmediateBufferMaterial ( globject ) { - - var object = globject.object, - material = object.material; - - if ( material.transparent ) { - - globject.transparent = material; - globject.opaque = null; - - } else { - - globject.opaque = material; - globject.transparent = null; - - } - - }; - - function unrollBufferMaterial ( globject ) { - - var object = globject.object, - buffer = globject.buffer, - material, materialIndex, meshMaterial; - - meshMaterial = object.material; - - if ( meshMaterial instanceof THREE.MeshFaceMaterial ) { - - materialIndex = buffer.materialIndex; - - if ( materialIndex >= 0 ) { - - material = object.geometry.materials[ materialIndex ]; - - if ( material.transparent ) { - - globject.transparent = material; - globject.opaque = null; - - } else { - - globject.opaque = material; - globject.transparent = null; - - } - - } - - } else { - - material = meshMaterial; - - if ( material ) { - - if ( material.transparent ) { - - globject.transparent = material; - globject.opaque = null; - - } else { - - globject.opaque = material; - globject.transparent = null; - - } - - } - - } - - }; - - // Geometry splitting - - function sortFacesByMaterial ( geometry ) { - - var f, fl, face, materialIndex, vertices, - materialHash, groupHash, - hash_map = {}; - - var numMorphTargets = geometry.morphTargets.length; - var numMorphNormals = geometry.morphNormals.length; - - geometry.geometryGroups = {}; - - for ( f = 0, fl = geometry.faces.length; f < fl; f ++ ) { - - face = geometry.faces[ f ]; - materialIndex = face.materialIndex; - - materialHash = ( materialIndex !== undefined ) ? materialIndex : -1; - - if ( hash_map[ materialHash ] === undefined ) { - - hash_map[ materialHash ] = { 'hash': materialHash, 'counter': 0 }; - - } - - groupHash = hash_map[ materialHash ].hash + '_' + hash_map[ materialHash ].counter; - - if ( geometry.geometryGroups[ groupHash ] === undefined ) { - - geometry.geometryGroups[ groupHash ] = { 'faces3': [], 'faces4': [], 'materialIndex': materialIndex, 'vertices': 0, 'numMorphTargets': numMorphTargets, 'numMorphNormals': numMorphNormals }; - - } - - vertices = face instanceof THREE.Face3 ? 3 : 4; - - if ( geometry.geometryGroups[ groupHash ].vertices + vertices > 65535 ) { - - hash_map[ materialHash ].counter += 1; - groupHash = hash_map[ materialHash ].hash + '_' + hash_map[ materialHash ].counter; - - if ( geometry.geometryGroups[ groupHash ] === undefined ) { - - geometry.geometryGroups[ groupHash ] = { 'faces3': [], 'faces4': [], 'materialIndex': materialIndex, 'vertices': 0, 'numMorphTargets': numMorphTargets, 'numMorphNormals': numMorphNormals }; - - } - - } - - if ( face instanceof THREE.Face3 ) { - - geometry.geometryGroups[ groupHash ].faces3.push( f ); - - } else { - - geometry.geometryGroups[ groupHash ].faces4.push( f ); - - } - - geometry.geometryGroups[ groupHash ].vertices += vertices; - - } - - geometry.geometryGroupsList = []; - - for ( var g in geometry.geometryGroups ) { - - geometry.geometryGroups[ g ].id = _geometryGroupCounter ++; - - geometry.geometryGroupsList.push( geometry.geometryGroups[ g ] ); - - } - - }; - - // Objects refresh - - this.initWebGLObjects = function ( scene ) { - - if ( !scene.__webglObjects ) { - - scene.__webglObjects = []; - scene.__webglObjectsImmediate = []; - scene.__webglSprites = []; - scene.__webglFlares = []; - - } - - while ( scene.__objectsAdded.length ) { - - addObject( scene.__objectsAdded[ 0 ], scene ); - scene.__objectsAdded.splice( 0, 1 ); - - } - - while ( scene.__objectsRemoved.length ) { - - removeObject( scene.__objectsRemoved[ 0 ], scene ); - scene.__objectsRemoved.splice( 0, 1 ); - - } - - // update must be called after objects adding / removal - - for ( var o = 0, ol = scene.__webglObjects.length; o < ol; o ++ ) { - - updateObject( scene.__webglObjects[ o ].object ); - - } - - }; - - // Objects adding - - function addObject ( object, scene ) { - - var g, geometry, geometryGroup; - - if ( ! object.__webglInit ) { - - object.__webglInit = true; - - object._modelViewMatrix = new THREE.Matrix4(); - object._normalMatrix = new THREE.Matrix3(); - - //object._normalMatrixArray = new Float32Array( 9 ); - //object._modelViewMatrixArray = new Float32Array( 16 ); - //object._objectMatrixArray = new Float32Array( 16 ); - - //object.matrixWorld.flattenToArray( object._objectMatrixArray ); - - if ( object instanceof THREE.Mesh ) { - - geometry = object.geometry; - - if ( geometry instanceof THREE.Geometry ) { - - if ( geometry.geometryGroups === undefined ) { - - sortFacesByMaterial( geometry ); - - } - - // create separate VBOs per geometry chunk - - for ( g in geometry.geometryGroups ) { - - geometryGroup = geometry.geometryGroups[ g ]; - - // initialise VBO on the first access - - if ( ! geometryGroup.__webglVertexBuffer ) { - - createMeshBuffers( geometryGroup ); - initMeshBuffers( geometryGroup, object ); - - geometry.verticesNeedUpdate = true; - geometry.morphTargetsNeedUpdate = true; - geometry.elementsNeedUpdate = true; - geometry.uvsNeedUpdate = true; - geometry.normalsNeedUpdate = true; - geometry.tangetsNeedUpdate = true; - geometry.colorsNeedUpdate = true; - - } - - } - - } - - } /*else if ( object instanceof THREE.Ribbon ) { - - geometry = object.geometry; - - if( ! geometry.__webglVertexBuffer ) { - - createRibbonBuffers( geometry ); - initRibbonBuffers( geometry ); - - geometry.verticesNeedUpdate = true; - geometry.colorsNeedUpdate = true; - - } - - } */else if ( object instanceof THREE.Line ) { - - geometry = object.geometry; - - if( ! geometry.__webglVertexBuffer ) { - - createLineBuffers( geometry ); - initLineBuffers( geometry, object ); - - geometry.verticesNeedUpdate = true; - geometry.colorsNeedUpdate = true; - - } - - } else if ( object instanceof THREE.ParticleSystem ) { - - geometry = object.geometry; - - if ( ! geometry.__webglVertexBuffer ) { - - createParticleBuffers( geometry ); - initParticleBuffers( geometry, object ); - - geometry.verticesNeedUpdate = true; - geometry.colorsNeedUpdate = true; - - } - - } - - } - - if ( ! object.__webglActive ) { - - if ( object instanceof THREE.Mesh ) { - - geometry = object.geometry; - - if ( geometry instanceof THREE.BufferGeometry ) { - - addBuffer( scene.__webglObjects, geometry, object ); - - } else { - - for ( g in geometry.geometryGroups ) { - - geometryGroup = geometry.geometryGroups[ g ]; - - addBuffer( scene.__webglObjects, geometryGroup, object ); - - } - - } - - } else if ( //object instanceof THREE.Ribbon || - object instanceof THREE.Line /*|| - object instanceof THREE.ParticleSystem*/ ) { - - geometry = object.geometry; - addBuffer( scene.__webglObjects, geometry, object ); - - } /*else if ( object instanceof THREE.ImmediateRenderObject || object.immediateRenderCallback ) { - - addBufferImmediate( scene.__webglObjectsImmediate, object ); - - } else if ( object instanceof THREE.Sprite ) { - - scene.__webglSprites.push( object ); - - } else if ( object instanceof THREE.LensFlare ) { - - scene.__webglFlares.push( object ); - - }*/ - - object.__webglActive = true; - - } - - }; - - function addBuffer ( objlist, buffer, object ) { - - objlist.push( - { - buffer: buffer, - object: object, - opaque: null, - transparent: null - } - ); - - }; - - function addBufferImmediate ( objlist, object ) { - - objlist.push( - { - object: object, - opaque: null, - transparent: null - } - ); - - }; - - // Objects updates - - function updateObject ( object ) { - - var geometry = object.geometry, - geometryGroup, customAttributesDirty, material; - - if ( object instanceof THREE.Mesh ) { - - if ( geometry instanceof THREE.BufferGeometry ) { - - /* - if ( geometry.verticesNeedUpdate || geometry.elementsNeedUpdate || - geometry.uvsNeedUpdate || geometry.normalsNeedUpdate || - geometry.colorsNeedUpdate ) { - - // TODO - // set buffers from typed arrays - - } - */ - - geometry.verticesNeedUpdate = false; - geometry.elementsNeedUpdate = false; - geometry.uvsNeedUpdate = false; - geometry.normalsNeedUpdate = false; - geometry.colorsNeedUpdate = false; - - } else { - - // check all geometry groups - - for( var i = 0, il = geometry.geometryGroupsList.length; i < il; i ++ ) { - - geometryGroup = geometry.geometryGroupsList[ i ]; - - material = getBufferMaterial( object, geometryGroup ); - - customAttributesDirty = material.attributes && areCustomAttributesDirty( material ); - - if ( geometry.verticesNeedUpdate || geometry.morphTargetsNeedUpdate || geometry.elementsNeedUpdate || - geometry.uvsNeedUpdate || geometry.normalsNeedUpdate || - geometry.colorsNeedUpdate || geometry.tangetsNeedUpdate || customAttributesDirty ) { - - setMeshBuffers( geometryGroup, object, _gl.DYNAMIC_DRAW, !geometry.dynamic, material ); - - } - - } - - geometry.verticesNeedUpdate = false; - geometry.morphTargetsNeedUpdate = false; - geometry.elementsNeedUpdate = false; - geometry.uvsNeedUpdate = false; - geometry.normalsNeedUpdate = false; - geometry.colorsNeedUpdate = false; - geometry.tangetsNeedUpdate = false; - - material.attributes && clearCustomAttributes( material ); - - } - - } /*else if ( object instanceof THREE.Ribbon ) { - - if ( geometry.verticesNeedUpdate || geometry.colorsNeedUpdate ) { - - setRibbonBuffers( geometry, _gl.DYNAMIC_DRAW ); - - } - - geometry.verticesNeedUpdate = false; - geometry.colorsNeedUpdate = false; - - } */else if ( object instanceof THREE.Line ) { - - material = getBufferMaterial( object, geometryGroup ); - - customAttributesDirty = material.attributes && areCustomAttributesDirty( material ); - - if ( geometry.verticesNeedUpdate || geometry.colorsNeedUpdate || customAttributesDirty ) { - - setLineBuffers( geometry, _gl.DYNAMIC_DRAW ); - - } - - geometry.verticesNeedUpdate = false; - geometry.colorsNeedUpdate = false; - - material.attributes && clearCustomAttributes( material ); - - } else if ( object instanceof THREE.ParticleSystem ) { - - material = getBufferMaterial( object, geometryGroup ); - - customAttributesDirty = material.attributes && areCustomAttributesDirty( material ); - - if ( geometry.verticesNeedUpdate || geometry.colorsNeedUpdate || object.sortParticles || customAttributesDirty ) { - - setParticleBuffers( geometry, _gl.DYNAMIC_DRAW, object ); - - } - - geometry.verticesNeedUpdate = false; - geometry.colorsNeedUpdate = false; - - material.attributes && clearCustomAttributes( material ); - - } - - }; - - // Objects updates - custom attributes check - - function areCustomAttributesDirty ( material ) { - - for ( var a in material.attributes ) { - - if ( material.attributes[ a ].needsUpdate ) return true; - - } - - return false; - - }; - - function clearCustomAttributes ( material ) { - - for ( var a in material.attributes ) { - - material.attributes[ a ].needsUpdate = false; - - } - - }; - - // Objects removal - - function removeObject ( object, scene ) { - - if ( object instanceof THREE.Mesh || - // object instanceof THREE.ParticleSystem || - // object instanceof THREE.Ribbon || - object instanceof THREE.Line ) { - - removeInstances( scene.__webglObjects, object ); - - } /*else if ( object instanceof THREE.Sprite ) { - - removeInstancesDirect( scene.__webglSprites, object ); - - } else if ( object instanceof THREE.LensFlare ) { - - removeInstancesDirect( scene.__webglFlares, object ); - - } else if ( object instanceof THREE.ImmediateRenderObject || object.immediateRenderCallback ) { - - removeInstances( scene.__webglObjectsImmediate, object ); - - }*/ - - object.__webglActive = false; - - }; - - function removeInstances ( objlist, object ) { - - for ( var o = objlist.length - 1; o >= 0; o -- ) { - - if ( objlist[ o ].object === object ) { - - objlist.splice( o, 1 ); - - } - - } - - }; - - function removeInstancesDirect ( objlist, object ) { - - for ( var o = objlist.length - 1; o >= 0; o -- ) { - - if ( objlist[ o ] === object ) { - - objlist.splice( o, 1 ); - - } - - } - - }; - - // Materials - - this.initMaterial = function ( material, lights, fog, object ) { - - var u, a, identifiers, i, parameters, maxLightCount, maxBones, maxShadows, shaderID; - - if ( material instanceof THREE.MeshDepthMaterial ) { - - shaderID = 'depth'; - - } else if ( material instanceof THREE.MeshNormalMaterial ) { - - shaderID = 'normal'; - - } else if ( material instanceof THREE.MeshBasicMaterial ) { - - shaderID = 'basic'; - - } else if ( material instanceof THREE.MeshLambertMaterial ) { - - shaderID = 'lambert'; - - } else if ( material instanceof THREE.MeshPhongMaterial ) { - - shaderID = 'phong'; - - } else if ( material instanceof THREE.LineBasicMaterial ) { - - shaderID = 'basic'; - - } else if ( material instanceof THREE.ParticleBasicMaterial ) { - - shaderID = 'particle_basic'; - - } - - if ( shaderID ) { - - setMaterialShaders( material, THREE.ShaderLib[ shaderID ] ); - - } - - // heuristics to create shader parameters according to lights in the scene - // (not to blow over maxLights budget) - - maxLightCount = allocateLights( lights ); - - maxShadows = allocateShadows( lights ); - - maxBones = allocateBones( object ); - - parameters = { - - map: !!material.map, - envMap: !!material.envMap, - lightMap: !!material.lightMap, - - vertexColors: material.vertexColors, - - fog: fog, - useFog: material.fog, - - sizeAttenuation: material.sizeAttenuation, - - skinning: material.skinning, - maxBones: maxBones, - - morphTargets: material.morphTargets, - morphNormals: material.morphNormals, - maxMorphTargets: this.maxMorphTargets, - maxMorphNormals: this.maxMorphNormals, - - maxDirLights: maxLightCount.directional, - maxPointLights: maxLightCount.point, - maxSpotLights: maxLightCount.spot, - - maxShadows: maxShadows, - shadowMapEnabled: this.shadowMapEnabled && object.receiveShadow, - shadowMapSoft: this.shadowMapSoft, - shadowMapDebug: this.shadowMapDebug, - shadowMapCascade: this.shadowMapCascade, - - alphaTest: material.alphaTest, - metal: material.metal, - perPixel: material.perPixel, - wrapAround: material.wrapAround, - doubleSided: object && object.doubleSided - - }; - - material.program = buildProgram( shaderID, material.fragmentShader, material.vertexShader, material.uniforms, material.attributes, parameters ); - - var attributes = material.program.attributes; - - if ( attributes.position >= 0 ) _gl.enableVertexAttribArray( attributes.position ); - if ( attributes.color >= 0 ) _gl.enableVertexAttribArray( attributes.color ); - if ( attributes.normal >= 0 ) _gl.enableVertexAttribArray( attributes.normal ); - if ( attributes.tangent >= 0 ) _gl.enableVertexAttribArray( attributes.tangent ); - - if ( material.skinning && - attributes.skinVertexA >=0 && attributes.skinVertexB >= 0 && - attributes.skinIndex >= 0 && attributes.skinWeight >= 0 ) { - - _gl.enableVertexAttribArray( attributes.skinVertexA ); - _gl.enableVertexAttribArray( attributes.skinVertexB ); - _gl.enableVertexAttribArray( attributes.skinIndex ); - _gl.enableVertexAttribArray( attributes.skinWeight ); - - } - - if ( material.attributes ) { - - for ( a in material.attributes ) { - - if( attributes[ a ] !== undefined && attributes[ a ] >= 0 ) _gl.enableVertexAttribArray( attributes[ a ] ); - - } - - } - - if ( material.morphTargets ) { - - material.numSupportedMorphTargets = 0; - - var id, base = "morphTarget"; - - for ( i = 0; i < this.maxMorphTargets; i ++ ) { - - id = base + i; - - if ( attributes[ id ] >= 0 ) { - - _gl.enableVertexAttribArray( attributes[ id ] ); - material.numSupportedMorphTargets ++; - - } - - } - - } - - if ( material.morphNormals ) { - - material.numSupportedMorphNormals = 0; - - var id, base = "morphNormal"; - - for ( i = 0; i < this.maxMorphNormals; i ++ ) { - - id = base + i; - - if ( attributes[ id ] >= 0 ) { - - _gl.enableVertexAttribArray( attributes[ id ] ); - material.numSupportedMorphNormals ++; - - } - - } - - } - - material.uniformsList = []; - - for ( u in material.uniforms ) { - - material.uniformsList.push( [ material.uniforms[ u ], u ] ); - - } - - }; - - function setMaterialShaders( material, shaders ) { - - material.uniforms = THREE.UniformsUtils.clone( shaders.uniforms ); - material.vertexShader = shaders.vertexShader; - material.fragmentShader = shaders.fragmentShader; - - }; - - function setProgram( camera, lights, fog, material, object ) { - - if ( ! material.program || material.needsUpdate ) { - - _this.initMaterial( material, lights, fog, object ); - material.needsUpdate = false; - - } - - if ( material.morphTargets ) { - - if ( ! object.__webglMorphTargetInfluences ) { - - object.__webglMorphTargetInfluences = new Float32Array( _this.maxMorphTargets ); - - for ( var i = 0, il = _this.maxMorphTargets; i < il; i ++ ) { - - object.__webglMorphTargetInfluences[ i ] = 0; - - } - - } - - } - - var refreshMaterial = false; - - var program = material.program, - p_uniforms = program.uniforms, - m_uniforms = material.uniforms; - - if ( program !== _currentProgram ) { - - _gl.useProgram( program ); - _currentProgram = program; - - refreshMaterial = true; - - } - - if ( material.id !== _currentMaterialId ) { - - _currentMaterialId = material.id; - refreshMaterial = true; - - } - - if ( refreshMaterial || camera !== _currentCamera ) { - - _gl.uniformMatrix4fv( p_uniforms.projectionMatrix, false, camera._projectionMatrixArray ); - - if ( camera !== _currentCamera ) _currentCamera = camera; - - } - - if ( refreshMaterial ) { - - // refresh uniforms common to several materials - - if ( fog && material.fog ) { - - refreshUniformsFog( m_uniforms, fog ); - - } - - if ( material instanceof THREE.MeshPhongMaterial || - material instanceof THREE.MeshLambertMaterial || - material.lights ) { - - if ( _lightsNeedUpdate ) { - - setupLights( program, lights ); - _lightsNeedUpdate = false; - - } - - refreshUniformsLights( m_uniforms, _lights ); - - } - - if ( material instanceof THREE.MeshBasicMaterial || - material instanceof THREE.MeshLambertMaterial || - material instanceof THREE.MeshPhongMaterial ) { - - refreshUniformsCommon( m_uniforms, material ); - - } - - // refresh single material specific uniforms - - if ( material instanceof THREE.LineBasicMaterial ) { - - refreshUniformsLine( m_uniforms, material ); - - } else if ( material instanceof THREE.ParticleBasicMaterial ) { - - refreshUniformsParticle( m_uniforms, material ); - - } else if ( material instanceof THREE.MeshPhongMaterial ) { - - refreshUniformsPhong( m_uniforms, material ); - - } else if ( material instanceof THREE.MeshLambertMaterial ) { - - refreshUniformsLambert( m_uniforms, material ); - - } else if ( material instanceof THREE.MeshDepthMaterial ) { - - m_uniforms.mNear.value = camera.near; - m_uniforms.mFar.value = camera.far; - m_uniforms.opacity.value = material.opacity; - - } else if ( material instanceof THREE.MeshNormalMaterial ) { - - m_uniforms.opacity.value = material.opacity; - - } - - if ( object.receiveShadow && ! material._shadowPass ) { - - refreshUniformsShadow( m_uniforms, lights ); - - } - - // load common uniforms - - loadUniformsGeneric( program, material.uniformsList ); - - // load material specific uniforms - // (shader material also gets them for the sake of genericity) - - if ( material instanceof THREE.ShaderMaterial || - material instanceof THREE.MeshPhongMaterial || - material.envMap ) { - - if ( p_uniforms.cameraPosition !== null ) { - - var position = camera.matrixWorld.getPosition(); - _gl.uniform3f( p_uniforms.cameraPosition, position.x, position.y, position.z ); - - } - - } - - if ( material instanceof THREE.MeshPhongMaterial || - material instanceof THREE.MeshLambertMaterial || - material instanceof THREE.ShaderMaterial || - material.skinning ) { - - if ( p_uniforms.viewMatrix !== null ) { - - _gl.uniformMatrix4fv( p_uniforms.viewMatrix, false, camera._viewMatrixArray ); - - } - - } - - if ( material.skinning ) { - - _gl.uniformMatrix4fv( p_uniforms.boneGlobalMatrices, false, object.boneMatrices ); - - } - - } - - loadUniformsMatrices( p_uniforms, object ); - - if ( p_uniforms.objectMatrix !== null ) { - - _gl.uniformMatrix4fv( p_uniforms.objectMatrix, false, object.matrixWorld.elements ); - - } - - return program; - - }; - - // Uniforms (refresh uniforms objects) - - function refreshUniformsCommon ( uniforms, material ) { - - uniforms.opacity.value = material.opacity; - - if ( _this.gammaInput ) { - - uniforms.diffuse.value.copyGammaToLinear( material.color ); - - } else { - - uniforms.diffuse.value = material.color; - - } - - uniforms.map.texture = material.map; - - if ( material.map ) { - - uniforms.offsetRepeat.value.set( material.map.offset.x, material.map.offset.y, material.map.repeat.x, material.map.repeat.y ); - - } - - uniforms.lightMap.texture = material.lightMap; - - uniforms.envMap.texture = material.envMap; - uniforms.flipEnvMap.value = ( material.envMap instanceof THREE.WebGLRenderTargetCube ) ? 1 : -1; - - if ( _this.gammaInput ) { - - //uniforms.reflectivity.value = material.reflectivity * material.reflectivity; - uniforms.reflectivity.value = material.reflectivity; - - } else { - - uniforms.reflectivity.value = material.reflectivity; - - } - - uniforms.refractionRatio.value = material.refractionRatio; - uniforms.combine.value = material.combine; - uniforms.useRefract.value = material.envMap && material.envMap.mapping instanceof THREE.CubeRefractionMapping; - - }; - - function refreshUniformsLine ( uniforms, material ) { - - uniforms.diffuse.value = material.color; - uniforms.opacity.value = material.opacity; - - }; - - function refreshUniformsParticle ( uniforms, material ) { - - uniforms.psColor.value = material.color; - uniforms.opacity.value = material.opacity; - uniforms.size.value = material.size; - uniforms.scale.value = _canvas.height / 2.0; // TODO: Cache this. - - uniforms.map.texture = material.map; - - }; - - function refreshUniformsFog ( uniforms, fog ) { - - uniforms.fogColor.value = fog.color; - - if ( fog instanceof THREE.Fog ) { - - uniforms.fogNear.value = fog.near; - uniforms.fogFar.value = fog.far; - - } else if ( fog instanceof THREE.FogExp2 ) { - - uniforms.fogDensity.value = fog.density; - - } - - }; - - function refreshUniformsPhong ( uniforms, material ) { - - uniforms.shininess.value = material.shininess; - - if ( _this.gammaInput ) { - - uniforms.ambient.value.copyGammaToLinear( material.ambient ); - uniforms.emissive.value.copyGammaToLinear( material.emissive ); - uniforms.specular.value.copyGammaToLinear( material.specular ); - - } else { - - uniforms.ambient.value = material.ambient; - uniforms.emissive.value = material.emissive; - uniforms.specular.value = material.specular; - - } - - if ( material.wrapAround ) { - - uniforms.wrapRGB.value.copy( material.wrapRGB ); - - } - - }; - - function refreshUniformsLambert ( uniforms, material ) { - - if ( _this.gammaInput ) { - - uniforms.ambient.value.copyGammaToLinear( material.ambient ); - uniforms.emissive.value.copyGammaToLinear( material.emissive ); - - } else { - - uniforms.ambient.value = material.ambient; - uniforms.emissive.value = material.emissive; - - } - - if ( material.wrapAround ) { - - uniforms.wrapRGB.value.copy( material.wrapRGB ); - - } - - }; - - function refreshUniformsLights ( uniforms, lights ) { - - uniforms.ambientLightColor.value = lights.ambient; - - uniforms.directionalLightColor.value = lights.directional.colors; - uniforms.directionalLightDirection.value = lights.directional.positions; - - uniforms.pointLightColor.value = lights.point.colors; - uniforms.pointLightPosition.value = lights.point.positions; - uniforms.pointLightDistance.value = lights.point.distances; - - uniforms.spotLightColor.value = lights.spot.colors; - uniforms.spotLightPosition.value = lights.spot.positions; - uniforms.spotLightDistance.value = lights.spot.distances; - uniforms.spotLightDirection.value = lights.spot.directions; - uniforms.spotLightAngle.value = lights.spot.angles; - uniforms.spotLightExponent.value = lights.spot.exponents; - - }; - - function refreshUniformsShadow ( uniforms, lights ) { - - if ( uniforms.shadowMatrix ) { - - var j = 0; - - for ( var i = 0, il = lights.length; i < il; i ++ ) { - - var light = lights[ i ]; - - if ( ! light.castShadow ) continue; - - if ( light instanceof THREE.SpotLight || ( light instanceof THREE.DirectionalLight && ! light.shadowCascade ) ) { - - uniforms.shadowMap.texture[ j ] = light.shadowMap; - uniforms.shadowMapSize.value[ j ] = light.shadowMapSize; - - uniforms.shadowMatrix.value[ j ] = light.shadowMatrix; - - uniforms.shadowDarkness.value[ j ] = light.shadowDarkness; - uniforms.shadowBias.value[ j ] = light.shadowBias; - - j ++; - - } - - } - - } - - }; - - // Uniforms (load to GPU) - - function loadUniformsMatrices ( uniforms, object ) { - - _gl.uniformMatrix4fv( uniforms.modelViewMatrix, false, object._modelViewMatrix.elements ); - - if ( uniforms.normalMatrix ) { - - _gl.uniformMatrix3fv( uniforms.normalMatrix, false, object._normalMatrix.elements ); - - } - - }; - - function loadUniformsGeneric ( program, uniforms ) { - - var uniform, value, type, location, texture, i, il, j, jl, offset; - - for ( j = 0, jl = uniforms.length; j < jl; j ++ ) { - - location = program.uniforms[ uniforms[ j ][ 1 ] ]; - if ( !location ) continue; - - uniform = uniforms[ j ][ 0 ]; - - type = uniform.type; - value = uniform.value; - - switch ( type ) { - - case "i": // single integer - - _gl.uniform1i( location, value ); - - break; - - case "f": // single float - - _gl.uniform1f( location, value ); - - break; - - case "v2": // single THREE.Vector2 - - _gl.uniform2f( location, value.x, value.y ); - - break; - - case "v3": // single THREE.Vector3 - - _gl.uniform3f( location, value.x, value.y, value.z ); - - break; - - case "v4": // single THREE.Vector4 - - _gl.uniform4f( location, value.x, value.y, value.z, value.w ); - - break; - - case "c": // single THREE.Color - - _gl.uniform3f( location, value.r, value.g, value.b ); - - break; - - case "fv1": // flat array of floats (JS or typed array) - - _gl.uniform1fv( location, value ); - - break; - - case "fv": // flat array of floats with 3 x N size (JS or typed array) - - _gl.uniform3fv( location, value ); - - break; - - case "v2v": // array of THREE.Vector2 - - if ( ! uniform._array ) { - - uniform._array = new Float32Array( 2 * value.length ); - - } - - for ( i = 0, il = value.length; i < il; i ++ ) { - - offset = i * 2; - - uniform._array[ offset ] = value[ i ].x; - uniform._array[ offset + 1 ] = value[ i ].y; - - } - - _gl.uniform2fv( location, uniform._array ); - - break; - - case "v3v": // array of THREE.Vector3 - - if ( ! uniform._array ) { - - uniform._array = new Float32Array( 3 * value.length ); - - } - - for ( i = 0, il = value.length; i < il; i ++ ) { - - offset = i * 3; - - uniform._array[ offset ] = value[ i ].x; - uniform._array[ offset + 1 ] = value[ i ].y; - uniform._array[ offset + 2 ] = value[ i ].z; - - } - - _gl.uniform3fv( location, uniform._array ); - - break; - - case "v4v": // array of THREE.Vector4 - - if ( ! uniform._array ) { - - uniform._array = new Float32Array( 4 * value.length ); - - } - - for ( i = 0, il = value.length; i < il; i ++ ) { - - offset = i * 4; - - uniform._array[ offset ] = value[ i ].x; - uniform._array[ offset + 1 ] = value[ i ].y; - uniform._array[ offset + 2 ] = value[ i ].z; - uniform._array[ offset + 3 ] = value[ i ].w; - - } - - _gl.uniform4fv( location, uniform._array ); - - break; - - case "m4": // single THREE.Matrix4 - - if ( ! uniform._array ) { - - uniform._array = new Float32Array( 16 ); - - } - - value.flattenToArray( uniform._array ); - _gl.uniformMatrix4fv( location, false, uniform._array ); - - break; - - case "m4v": // array of THREE.Matrix4 - - if ( ! uniform._array ) { - - uniform._array = new Float32Array( 16 * value.length ); - - } - - for ( i = 0, il = value.length; i < il; i ++ ) { - - value[ i ].flattenToArrayOffset( uniform._array, i * 16 ); - - } - - _gl.uniformMatrix4fv( location, false, uniform._array ); - - break; - - case "t": // single THREE.Texture (2d or cube) - - _gl.uniform1i( location, value ); - - texture = uniform.texture; - - if ( !texture ) continue; - - if ( texture.image instanceof Array && texture.image.length === 6 ) { - - setCubeTexture( texture, value ); - - } else if ( texture instanceof THREE.WebGLRenderTargetCube ) { - - setCubeTextureDynamic( texture, value ); - - } else { - - _this.setTexture( texture, value ); - - } - - break; - - case "tv": // array of THREE.Texture (2d) - - if ( ! uniform._array ) { - - uniform._array = []; - - for( i = 0, il = uniform.texture.length; i < il; i ++ ) { - - uniform._array[ i ] = value + i; - - } - - } - - _gl.uniform1iv( location, uniform._array ); - - for( i = 0, il = uniform.texture.length; i < il; i ++ ) { - - texture = uniform.texture[ i ]; - - if ( !texture ) continue; - - _this.setTexture( texture, uniform._array[ i ] ); - - } - - break; - - } - - } - - }; - - function setupMatrices ( object, camera ) { - - object._modelViewMatrix.multiply( camera.matrixWorldInverse, object.matrixWorld); - - object._normalMatrix.getInverse( object._modelViewMatrix ); - object._normalMatrix.transpose(); - - }; - - function setupLights ( program, lights ) { - - var l, ll, light, n, - r = 0, g = 0, b = 0, - color, position, intensity, distance, - - zlights = _lights, - - dcolors = zlights.directional.colors, - dpositions = zlights.directional.positions, - - pcolors = zlights.point.colors, - ppositions = zlights.point.positions, - pdistances = zlights.point.distances, - - scolors = zlights.spot.colors, - spositions = zlights.spot.positions, - sdistances = zlights.spot.distances, - sdirections = zlights.spot.directions, - sangles = zlights.spot.angles, - sexponents = zlights.spot.exponents, - - dlength = 0, - plength = 0, - slength = 0, - - doffset = 0, - poffset = 0, - soffset = 0; - - for ( l = 0, ll = lights.length; l < ll; l ++ ) { - - light = lights[ l ]; - - if ( light.onlyShadow ) continue; - - color = light.color; - intensity = light.intensity; - distance = light.distance; - - if ( light instanceof THREE.AmbientLight ) { - - if ( _this.gammaInput ) { - - r += color.r * color.r; - g += color.g * color.g; - b += color.b * color.b; - - } else { - - r += color.r; - g += color.g; - b += color.b; - - } - - } else if ( light instanceof THREE.DirectionalLight ) { - - doffset = dlength * 3; - - if ( _this.gammaInput ) { - - dcolors[ doffset ] = color.r * color.r * intensity * intensity; - dcolors[ doffset + 1 ] = color.g * color.g * intensity * intensity; - dcolors[ doffset + 2 ] = color.b * color.b * intensity * intensity; - - } else { - - dcolors[ doffset ] = color.r * intensity; - dcolors[ doffset + 1 ] = color.g * intensity; - dcolors[ doffset + 2 ] = color.b * intensity; - - } - - _direction.copy( light.matrixWorld.getPosition() ); - _direction.subSelf( light.target.matrixWorld.getPosition() ); - _direction.normalize(); - - dpositions[ doffset ] = _direction.x; - dpositions[ doffset + 1 ] = _direction.y; - dpositions[ doffset + 2 ] = _direction.z; - - dlength += 1; - - } else if( light instanceof THREE.PointLight ) { - - poffset = plength * 3; - - if ( _this.gammaInput ) { - - pcolors[ poffset ] = color.r * color.r * intensity * intensity; - pcolors[ poffset + 1 ] = color.g * color.g * intensity * intensity; - pcolors[ poffset + 2 ] = color.b * color.b * intensity * intensity; - - } else { - - pcolors[ poffset ] = color.r * intensity; - pcolors[ poffset + 1 ] = color.g * intensity; - pcolors[ poffset + 2 ] = color.b * intensity; - - } - - position = light.matrixWorld.getPosition(); - - ppositions[ poffset ] = position.x; - ppositions[ poffset + 1 ] = position.y; - ppositions[ poffset + 2 ] = position.z; - - pdistances[ plength ] = distance; - - plength += 1; - - } else if( light instanceof THREE.SpotLight ) { - - soffset = slength * 3; - - if ( _this.gammaInput ) { - - scolors[ soffset ] = color.r * color.r * intensity * intensity; - scolors[ soffset + 1 ] = color.g * color.g * intensity * intensity; - scolors[ soffset + 2 ] = color.b * color.b * intensity * intensity; - - } else { - - scolors[ soffset ] = color.r * intensity; - scolors[ soffset + 1 ] = color.g * intensity; - scolors[ soffset + 2 ] = color.b * intensity; - - } - - position = light.matrixWorld.getPosition(); - - spositions[ soffset ] = position.x; - spositions[ soffset + 1 ] = position.y; - spositions[ soffset + 2 ] = position.z; - - sdistances[ slength ] = distance; - - _direction.copy( position ); - _direction.subSelf( light.target.matrixWorld.getPosition() ); - _direction.normalize(); - - sdirections[ soffset ] = _direction.x; - sdirections[ soffset + 1 ] = _direction.y; - sdirections[ soffset + 2 ] = _direction.z; - - sangles[ slength ] = Math.cos( light.angle ); - sexponents[ slength ] = light.exponent; - - slength += 1; - - } - - } - - // null eventual remains from removed lights - // (this is to avoid if in shader) - - for ( l = dlength * 3, ll = dcolors.length; l < ll; l ++ ) dcolors[ l ] = 0.0; - for ( l = plength * 3, ll = pcolors.length; l < ll; l ++ ) pcolors[ l ] = 0.0; - for ( l = slength * 3, ll = scolors.length; l < ll; l ++ ) scolors[ l ] = 0.0; - - zlights.directional.length = dlength; - zlights.point.length = plength; - zlights.spot.length = slength; - - zlights.ambient[ 0 ] = r; - zlights.ambient[ 1 ] = g; - zlights.ambient[ 2 ] = b; - - }; - - // GL state setting - - this.setFaceCulling = function ( cullFace, frontFace ) { - - if ( cullFace ) { - - if ( !frontFace || frontFace === "ccw" ) { - - _gl.frontFace( _gl.CCW ); - - } else { - - _gl.frontFace( _gl.CW ); - - } - - if( cullFace === "back" ) { - - _gl.cullFace( _gl.BACK ); - - } else if( cullFace === "front" ) { - - _gl.cullFace( _gl.FRONT ); - - } else { - - _gl.cullFace( _gl.FRONT_AND_BACK ); - - } - - _gl.enable( _gl.CULL_FACE ); - - } else { - - _gl.disable( _gl.CULL_FACE ); - - } - - }; - - this.setObjectFaces = function ( object ) { - - if ( _oldDoubleSided !== object.doubleSided ) { - - if ( object.doubleSided ) { - - _gl.disable( _gl.CULL_FACE ); - - } else { - - _gl.enable( _gl.CULL_FACE ); - - } - - _oldDoubleSided = object.doubleSided; - - } - - if ( _oldFlipSided !== object.flipSided ) { - - if ( object.flipSided ) { - - _gl.frontFace( _gl.CW ); - - } else { - - _gl.frontFace( _gl.CCW ); - - } - - _oldFlipSided = object.flipSided; - - } - - }; - - this.setDepthTest = function ( depthTest ) { - - if ( _oldDepthTest !== depthTest ) { - - if ( depthTest ) { - - _gl.enable( _gl.DEPTH_TEST ); - - } else { - - _gl.disable( _gl.DEPTH_TEST ); - - } - - _oldDepthTest = depthTest; - - } - - }; - - this.setDepthWrite = function ( depthWrite ) { - - if ( _oldDepthWrite !== depthWrite ) { - - _gl.depthMask( depthWrite ); - _oldDepthWrite = depthWrite; - - } - - }; - - function setLineWidth ( width ) { - - if ( width !== _oldLineWidth ) { - - _gl.lineWidth( width ); - - _oldLineWidth = width; - - } - - }; - - function setPolygonOffset ( polygonoffset, factor, units ) { - - if ( _oldPolygonOffset !== polygonoffset ) { - - if ( polygonoffset ) { - - _gl.enable( _gl.POLYGON_OFFSET_FILL ); - - } else { - - _gl.disable( _gl.POLYGON_OFFSET_FILL ); - - } - - _oldPolygonOffset = polygonoffset; - - } - - if ( polygonoffset && ( _oldPolygonOffsetFactor !== factor || _oldPolygonOffsetUnits !== units ) ) { - - _gl.polygonOffset( factor, units ); - - _oldPolygonOffsetFactor = factor; - _oldPolygonOffsetUnits = units; - - } - - }; - - this.setBlending = function ( blending, blendEquation, blendSrc, blendDst ) { - - if ( blending !== _oldBlending ) { - - switch ( blending ) { - - case THREE.NoBlending: - - _gl.disable( _gl.BLEND ); - - break; - - case THREE.AdditiveBlending: - - _gl.enable( _gl.BLEND ); - _gl.blendEquation( _gl.FUNC_ADD ); - _gl.blendFunc( _gl.SRC_ALPHA, _gl.ONE ); - - break; - - case THREE.SubtractiveBlending: - - // TODO: Find blendFuncSeparate() combination - _gl.enable( _gl.BLEND ); - _gl.blendEquation( _gl.FUNC_ADD ); - _gl.blendFunc( _gl.ZERO, _gl.ONE_MINUS_SRC_COLOR ); - - break; - - case THREE.MultiplyBlending: - - // TODO: Find blendFuncSeparate() combination - _gl.enable( _gl.BLEND ); - _gl.blendEquation( _gl.FUNC_ADD ); - _gl.blendFunc( _gl.ZERO, _gl.SRC_COLOR ); - - break; - - case THREE.CustomBlending: - - _gl.enable( _gl.BLEND ); - - break; - - default: - - _gl.enable( _gl.BLEND ); - _gl.blendEquationSeparate( _gl.FUNC_ADD, _gl.FUNC_ADD ); - _gl.blendFuncSeparate( _gl.SRC_ALPHA, _gl.ONE_MINUS_SRC_ALPHA, _gl.ONE, _gl.ONE_MINUS_SRC_ALPHA ); - - break; - - } - - _oldBlending = blending; - - } - - if ( blending === THREE.CustomBlending ) { - - if ( blendEquation !== _oldBlendEquation ) { - - _gl.blendEquation( paramThreeToGL( blendEquation ) ); - - _oldBlendEquation = blendEquation; - - } - - if ( blendSrc !== _oldBlendSrc || blendDst !== _oldBlendDst ) { - - _gl.blendFunc( paramThreeToGL( blendSrc ), paramThreeToGL( blendDst ) ); - - _oldBlendSrc = blendSrc; - _oldBlendDst = blendDst; - - } - - } else { - - _oldBlendEquation = null; - _oldBlendSrc = null; - _oldBlendDst = null; - - } - - }; - - // Shaders - - function buildProgram ( shaderID, fragmentShader, vertexShader, uniforms, attributes, parameters ) { - - var p, pl, program, code; - var chunks = []; - - // Generate code - - if ( shaderID ) { - - chunks.push( shaderID ); - - } else { - - chunks.push( fragmentShader ); - chunks.push( vertexShader ); - - } - - for ( p in parameters ) { - - chunks.push( p ); - chunks.push( parameters[ p ] ); - - } - - code = chunks.join(); - - // Check if code has been already compiled - - for ( p = 0, pl = _programs.length; p < pl; p ++ ) { - - if ( _programs[ p ].code === code ) { - - // console.log( "Code already compiled." /*: \n\n" + code*/ ); - - return _programs[ p ].program; - - } - - } - - //console.log( "building new program " ); - - // - - program = _gl.createProgram(); - - var prefix_vertex = [ - - "precision " + _precision + " float;", - - ( _maxVertexTextures > 0 ) ? "#define VERTEX_TEXTURES" : "", - - _this.gammaInput ? "#define GAMMA_INPUT" : "", - _this.gammaOutput ? "#define GAMMA_OUTPUT" : "", - _this.physicallyBasedShading ? "#define PHYSICALLY_BASED_SHADING" : "", - - "#define MAX_DIR_LIGHTS " + parameters.maxDirLights, - "#define MAX_POINT_LIGHTS " + parameters.maxPointLights, - "#define MAX_SPOT_LIGHTS " + parameters.maxSpotLights, - - "#define MAX_SHADOWS " + parameters.maxShadows, - - "#define MAX_BONES " + parameters.maxBones, - - parameters.map ? "#define USE_MAP" : "", - parameters.envMap ? "#define USE_ENVMAP" : "", - parameters.lightMap ? "#define USE_LIGHTMAP" : "", - parameters.vertexColors ? "#define USE_COLOR" : "", - parameters.skinning ? "#define USE_SKINNING" : "", - parameters.morphTargets ? "#define USE_MORPHTARGETS" : "", - parameters.morphNormals ? "#define USE_MORPHNORMALS" : "", - parameters.perPixel ? "#define PHONG_PER_PIXEL" : "", - parameters.wrapAround ? "#define WRAP_AROUND" : "", - parameters.doubleSided ? "#define DOUBLE_SIDED" : "", - - parameters.shadowMapEnabled ? "#define USE_SHADOWMAP" : "", - parameters.shadowMapSoft ? "#define SHADOWMAP_SOFT" : "", - parameters.shadowMapDebug ? "#define SHADOWMAP_DEBUG" : "", - parameters.shadowMapCascade ? "#define SHADOWMAP_CASCADE" : "", - - parameters.sizeAttenuation ? "#define USE_SIZEATTENUATION" : "", - - "uniform mat4 objectMatrix;", - "uniform mat4 modelViewMatrix;", - "uniform mat4 projectionMatrix;", - "uniform mat4 viewMatrix;", - "uniform mat3 normalMatrix;", - "uniform vec3 cameraPosition;", - - "attribute vec3 position;", - "attribute vec3 normal;", - "attribute vec2 uv;", - "attribute vec2 uv2;", - - "#ifdef USE_COLOR", - - "attribute vec3 color;", - - "#endif", - - "#ifdef USE_MORPHTARGETS", - - "attribute vec3 morphTarget0;", - "attribute vec3 morphTarget1;", - "attribute vec3 morphTarget2;", - "attribute vec3 morphTarget3;", - - "#ifdef USE_MORPHNORMALS", - - "attribute vec3 morphNormal0;", - "attribute vec3 morphNormal1;", - "attribute vec3 morphNormal2;", - "attribute vec3 morphNormal3;", - - "#else", - - "attribute vec3 morphTarget4;", - "attribute vec3 morphTarget5;", - "attribute vec3 morphTarget6;", - "attribute vec3 morphTarget7;", - - "#endif", - - "#endif", - - "#ifdef USE_SKINNING", - - "attribute vec4 skinVertexA;", - "attribute vec4 skinVertexB;", - "attribute vec4 skinIndex;", - "attribute vec4 skinWeight;", - - "#endif", - - "" - - ].join("\n"); - - var prefix_fragment = [ - - "precision " + _precision + " float;", - - "#define MAX_DIR_LIGHTS " + parameters.maxDirLights, - "#define MAX_POINT_LIGHTS " + parameters.maxPointLights, - "#define MAX_SPOT_LIGHTS " + parameters.maxSpotLights, - - "#define MAX_SHADOWS " + parameters.maxShadows, - - parameters.alphaTest ? "#define ALPHATEST " + parameters.alphaTest: "", - - _this.gammaInput ? "#define GAMMA_INPUT" : "", - _this.gammaOutput ? "#define GAMMA_OUTPUT" : "", - _this.physicallyBasedShading ? "#define PHYSICALLY_BASED_SHADING" : "", - - ( parameters.useFog && parameters.fog ) ? "#define USE_FOG" : "", - ( parameters.useFog && parameters.fog instanceof THREE.FogExp2 ) ? "#define FOG_EXP2" : "", - - parameters.map ? "#define USE_MAP" : "", - parameters.envMap ? "#define USE_ENVMAP" : "", - parameters.lightMap ? "#define USE_LIGHTMAP" : "", - parameters.vertexColors ? "#define USE_COLOR" : "", - - parameters.metal ? "#define METAL" : "", - parameters.perPixel ? "#define PHONG_PER_PIXEL" : "", - parameters.wrapAround ? "#define WRAP_AROUND" : "", - parameters.doubleSided ? "#define DOUBLE_SIDED" : "", - - parameters.shadowMapEnabled ? "#define USE_SHADOWMAP" : "", - parameters.shadowMapSoft ? "#define SHADOWMAP_SOFT" : "", - parameters.shadowMapDebug ? "#define SHADOWMAP_DEBUG" : "", - parameters.shadowMapCascade ? "#define SHADOWMAP_CASCADE" : "", - - "uniform mat4 viewMatrix;", - "uniform vec3 cameraPosition;", - "" - - ].join("\n"); - - _gl.attachShader( program, getShader( "fragment", prefix_fragment + fragmentShader ) ); - _gl.attachShader( program, getShader( "vertex", prefix_vertex + vertexShader ) ); - - _gl.linkProgram( program ); - - if ( !_gl.getProgramParameter( program, _gl.LINK_STATUS ) ) { - - console.error( "Could not initialise shader\n" + "VALIDATE_STATUS: " + _gl.getProgramParameter( program, _gl.VALIDATE_STATUS ) + ", gl error [" + _gl.getError() + "]" ); - - } - - //console.log( prefix_fragment + fragmentShader ); - //console.log( prefix_vertex + vertexShader ); - - program.uniforms = {}; - program.attributes = {}; - - var identifiers, u, a, i; - - // cache uniform locations - - identifiers = [ - - 'viewMatrix', 'modelViewMatrix', 'projectionMatrix', 'normalMatrix', 'objectMatrix', 'cameraPosition', - 'boneGlobalMatrices', 'morphTargetInfluences' - - ]; - - for ( u in uniforms ) { - - identifiers.push( u ); - - } - - cacheUniformLocations( program, identifiers ); - - // cache attributes locations - - identifiers = [ - - "position", "normal", "uv", "uv2", "tangent", "color", - "skinVertexA", "skinVertexB", "skinIndex", "skinWeight" - - ]; - - for ( i = 0; i < parameters.maxMorphTargets; i ++ ) { - - identifiers.push( "morphTarget" + i ); - - } - - for ( i = 0; i < parameters.maxMorphNormals; i ++ ) { - - identifiers.push( "morphNormal" + i ); - - } - - for ( a in attributes ) { - - identifiers.push( a ); - - } - - cacheAttributeLocations( program, identifiers ); - - program.id = _programs.length; - - _programs.push( { program: program, code: code } ); - - _this.info.memory.programs = _programs.length; - - return program; - - }; - - // Shader parameters cache - - function cacheUniformLocations ( program, identifiers ) { - - var i, l, id; - - for( i = 0, l = identifiers.length; i < l; i ++ ) { - - id = identifiers[ i ]; - program.uniforms[ id ] = _gl.getUniformLocation( program, id ); - - } - - }; - - function cacheAttributeLocations ( program, identifiers ) { - - var i, l, id; - - for( i = 0, l = identifiers.length; i < l; i ++ ) { - - id = identifiers[ i ]; - program.attributes[ id ] = _gl.getAttribLocation( program, id ); - - } - - }; - - function getShader ( type, string ) { - - var shader; - - if ( type === "fragment" ) { - - shader = _gl.createShader( _gl.FRAGMENT_SHADER ); - - } else if ( type === "vertex" ) { - - shader = _gl.createShader( _gl.VERTEX_SHADER ); - - } - - _gl.shaderSource( shader, string ); - _gl.compileShader( shader ); - - if ( !_gl.getShaderParameter( shader, _gl.COMPILE_STATUS ) ) { - - console.error( _gl.getShaderInfoLog( shader ) ); - console.error( string ); - return null; - - } - - return shader; - - }; - - // Textures - - - function isPowerOfTwo ( value ) { - - return ( value & ( value - 1 ) ) === 0; - - }; - - function setTextureParameters ( textureType, texture, isImagePowerOfTwo ) { - - if ( isImagePowerOfTwo ) { - - _gl.texParameteri( textureType, _gl.TEXTURE_WRAP_S, paramThreeToGL( texture.wrapS ) ); - _gl.texParameteri( textureType, _gl.TEXTURE_WRAP_T, paramThreeToGL( texture.wrapT ) ); - - _gl.texParameteri( textureType, _gl.TEXTURE_MAG_FILTER, paramThreeToGL( texture.magFilter ) ); - _gl.texParameteri( textureType, _gl.TEXTURE_MIN_FILTER, paramThreeToGL( texture.minFilter ) ); - - } else { - - _gl.texParameteri( textureType, _gl.TEXTURE_WRAP_S, _gl.CLAMP_TO_EDGE ); - _gl.texParameteri( textureType, _gl.TEXTURE_WRAP_T, _gl.CLAMP_TO_EDGE ); - - _gl.texParameteri( textureType, _gl.TEXTURE_MAG_FILTER, filterFallback( texture.magFilter ) ); - _gl.texParameteri( textureType, _gl.TEXTURE_MIN_FILTER, filterFallback( texture.minFilter ) ); - - } - - }; - - this.setTexture = function ( texture, slot ) { - - if ( texture.needsUpdate ) { - - if ( ! texture.__webglInit ) { - - texture.__webglInit = true; - texture.__webglTexture = _gl.createTexture(); - - _this.info.memory.textures ++; - - } - - _gl.activeTexture( _gl.TEXTURE0 + slot ); - _gl.bindTexture( _gl.TEXTURE_2D, texture.__webglTexture ); - - _gl.pixelStorei( _gl.UNPACK_PREMULTIPLY_ALPHA_WEBGL, texture.premultiplyAlpha ); - - var image = texture.image, - isImagePowerOfTwo = isPowerOfTwo( image.width ) && isPowerOfTwo( image.height ), - glFormat = paramThreeToGL( texture.format ), - glType = paramThreeToGL( texture.type ); - - setTextureParameters( _gl.TEXTURE_2D, texture, isImagePowerOfTwo ); - - if ( texture instanceof THREE.DataTexture ) { - - _gl.texImage2D( _gl.TEXTURE_2D, 0, glFormat, image.width, image.height, 0, glFormat, glType, image.data ); - - } else { - - _gl.texImage2D( _gl.TEXTURE_2D, 0, glFormat, glFormat, glType, texture.image ); - - } - - if ( texture.generateMipmaps && isImagePowerOfTwo ) _gl.generateMipmap( _gl.TEXTURE_2D ); - - texture.needsUpdate = false; - - if ( texture.onUpdate ) texture.onUpdate(); - - } else { - - _gl.activeTexture( _gl.TEXTURE0 + slot ); - _gl.bindTexture( _gl.TEXTURE_2D, texture.__webglTexture ); - - } - - }; - - function clampToMaxSize ( image, maxSize ) { - - if ( image.width <= maxSize && image.height <= maxSize ) { - - return image; - - } - - // Warning: Scaling through the canvas will only work with images that use - // premultiplied alpha. - - var maxDimension = Math.max( image.width, image.height ); - var newWidth = Math.floor( image.width * maxSize / maxDimension ); - var newHeight = Math.floor( image.height * maxSize / maxDimension ); - - var canvas = document.createElement( 'canvas' ); - canvas.width = newWidth; - canvas.height = newHeight; - - var ctx = canvas.getContext( "2d" ); - ctx.drawImage( image, 0, 0, image.width, image.height, 0, 0, newWidth, newHeight ); - - return canvas; - - } - - function setCubeTexture ( texture, slot ) { - - if ( texture.image.length === 6 ) { - - if ( texture.needsUpdate ) { - - if ( ! texture.image.__webglTextureCube ) { - - texture.image.__webglTextureCube = _gl.createTexture(); - - } - - _gl.activeTexture( _gl.TEXTURE0 + slot ); - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, texture.image.__webglTextureCube ); - - var cubeImage = []; - - for ( var i = 0; i < 6; i ++ ) { - - if ( _this.autoScaleCubemaps ) { - - cubeImage[ i ] = clampToMaxSize( texture.image[ i ], _maxCubemapSize ); - - } else { - - cubeImage[ i ] = texture.image[ i ]; - - } - - } - - var image = cubeImage[ 0 ], - isImagePowerOfTwo = isPowerOfTwo( image.width ) && isPowerOfTwo( image.height ), - glFormat = paramThreeToGL( texture.format ), - glType = paramThreeToGL( texture.type ); - - setTextureParameters( _gl.TEXTURE_CUBE_MAP, texture, isImagePowerOfTwo ); - - for ( var i = 0; i < 6; i ++ ) { - - _gl.texImage2D( _gl.TEXTURE_CUBE_MAP_POSITIVE_X + i, 0, glFormat, glFormat, glType, cubeImage[ i ] ); - - } - - if ( texture.generateMipmaps && isImagePowerOfTwo ) _gl.generateMipmap( _gl.TEXTURE_CUBE_MAP ); - - texture.needsUpdate = false; - - if ( texture.onUpdate ) texture.onUpdate(); - - } else { - - _gl.activeTexture( _gl.TEXTURE0 + slot ); - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, texture.image.__webglTextureCube ); - - } - - } - - }; - - function setCubeTextureDynamic ( texture, slot ) { - - _gl.activeTexture( _gl.TEXTURE0 + slot ); - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, texture.__webglTexture ); - - }; - - // Render targets - - function setupFrameBuffer ( framebuffer, renderTarget, textureTarget ) { - - _gl.bindFramebuffer( _gl.FRAMEBUFFER, framebuffer ); - _gl.framebufferTexture2D( _gl.FRAMEBUFFER, _gl.COLOR_ATTACHMENT0, textureTarget, renderTarget.__webglTexture, 0 ); - - }; - - function setupRenderBuffer ( renderbuffer, renderTarget ) { - - _gl.bindRenderbuffer( _gl.RENDERBUFFER, renderbuffer ); - - if ( renderTarget.depthBuffer && ! renderTarget.stencilBuffer ) { - - _gl.renderbufferStorage( _gl.RENDERBUFFER, _gl.DEPTH_COMPONENT16, renderTarget.width, renderTarget.height ); - _gl.framebufferRenderbuffer( _gl.FRAMEBUFFER, _gl.DEPTH_ATTACHMENT, _gl.RENDERBUFFER, renderbuffer ); - - /* For some reason this is not working. Defaulting to RGBA4. - } else if( ! renderTarget.depthBuffer && renderTarget.stencilBuffer ) { - - _gl.renderbufferStorage( _gl.RENDERBUFFER, _gl.STENCIL_INDEX8, renderTarget.width, renderTarget.height ); - _gl.framebufferRenderbuffer( _gl.FRAMEBUFFER, _gl.STENCIL_ATTACHMENT, _gl.RENDERBUFFER, renderbuffer ); - */ - } else if( renderTarget.depthBuffer && renderTarget.stencilBuffer ) { - - _gl.renderbufferStorage( _gl.RENDERBUFFER, _gl.DEPTH_STENCIL, renderTarget.width, renderTarget.height ); - _gl.framebufferRenderbuffer( _gl.FRAMEBUFFER, _gl.DEPTH_STENCIL_ATTACHMENT, _gl.RENDERBUFFER, renderbuffer ); - - } else { - - _gl.renderbufferStorage( _gl.RENDERBUFFER, _gl.RGBA4, renderTarget.width, renderTarget.height ); - - } - - }; - - this.setRenderTarget = function ( renderTarget ) { - - var isCube = ( renderTarget instanceof THREE.WebGLRenderTargetCube ); - - if ( renderTarget && ! renderTarget.__webglFramebuffer ) { - - if( renderTarget.depthBuffer === undefined ) renderTarget.depthBuffer = true; - if( renderTarget.stencilBuffer === undefined ) renderTarget.stencilBuffer = true; - - renderTarget.__webglTexture = _gl.createTexture(); - - // Setup texture, create render and frame buffers - - var isTargetPowerOfTwo = isPowerOfTwo( renderTarget.width ) && isPowerOfTwo( renderTarget.height ), - glFormat = paramThreeToGL( renderTarget.format ), - glType = paramThreeToGL( renderTarget.type ); - - if ( isCube ) { - - renderTarget.__webglFramebuffer = []; - renderTarget.__webglRenderbuffer = []; - - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, renderTarget.__webglTexture ); - setTextureParameters( _gl.TEXTURE_CUBE_MAP, renderTarget, isTargetPowerOfTwo ); - - for ( var i = 0; i < 6; i ++ ) { - - renderTarget.__webglFramebuffer[ i ] = _gl.createFramebuffer(); - renderTarget.__webglRenderbuffer[ i ] = _gl.createRenderbuffer(); - - _gl.texImage2D( _gl.TEXTURE_CUBE_MAP_POSITIVE_X + i, 0, glFormat, renderTarget.width, renderTarget.height, 0, glFormat, glType, null ); - - setupFrameBuffer( renderTarget.__webglFramebuffer[ i ], renderTarget, _gl.TEXTURE_CUBE_MAP_POSITIVE_X + i ); - setupRenderBuffer( renderTarget.__webglRenderbuffer[ i ], renderTarget ); - - } - - if ( isTargetPowerOfTwo ) _gl.generateMipmap( _gl.TEXTURE_CUBE_MAP ); - - } else { - - renderTarget.__webglFramebuffer = _gl.createFramebuffer(); - renderTarget.__webglRenderbuffer = _gl.createRenderbuffer(); - - _gl.bindTexture( _gl.TEXTURE_2D, renderTarget.__webglTexture ); - setTextureParameters( _gl.TEXTURE_2D, renderTarget, isTargetPowerOfTwo ); - - _gl.texImage2D( _gl.TEXTURE_2D, 0, glFormat, renderTarget.width, renderTarget.height, 0, glFormat, glType, null ); - - setupFrameBuffer( renderTarget.__webglFramebuffer, renderTarget, _gl.TEXTURE_2D ); - setupRenderBuffer( renderTarget.__webglRenderbuffer, renderTarget ); - - if ( isTargetPowerOfTwo ) _gl.generateMipmap( _gl.TEXTURE_2D ); - - } - - // Release everything - - if ( isCube ) { - - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, null ); - - } else { - - _gl.bindTexture( _gl.TEXTURE_2D, null ); - - } - - _gl.bindRenderbuffer( _gl.RENDERBUFFER, null ); - _gl.bindFramebuffer( _gl.FRAMEBUFFER, null); - - } - - var framebuffer, width, height, vx, vy; - - if ( renderTarget ) { - - if ( isCube ) { - - framebuffer = renderTarget.__webglFramebuffer[ renderTarget.activeCubeFace ]; - - } else { - - framebuffer = renderTarget.__webglFramebuffer; - - } - - width = renderTarget.width; - height = renderTarget.height; - - vx = 0; - vy = 0; - - } else { - - framebuffer = null; - - width = _viewportWidth; - height = _viewportHeight; - - vx = _viewportX; - vy = _viewportY; - - } - - if ( framebuffer !== _currentFramebuffer ) { - - _gl.bindFramebuffer( _gl.FRAMEBUFFER, framebuffer ); - _gl.viewport( vx, vy, width, height ); - - _currentFramebuffer = framebuffer; - - } - - _currentWidth = width; - _currentHeight = height; - - }; - - function updateRenderTargetMipmap ( renderTarget ) { - - if ( renderTarget instanceof THREE.WebGLRenderTargetCube ) { - - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, renderTarget.__webglTexture ); - _gl.generateMipmap( _gl.TEXTURE_CUBE_MAP ); - _gl.bindTexture( _gl.TEXTURE_CUBE_MAP, null ); - - } else { - - _gl.bindTexture( _gl.TEXTURE_2D, renderTarget.__webglTexture ); - _gl.generateMipmap( _gl.TEXTURE_2D ); - _gl.bindTexture( _gl.TEXTURE_2D, null ); - - } - - }; - - // Fallback filters for non-power-of-2 textures - - function filterFallback ( f ) { - - switch ( f ) { - - case THREE.NearestFilter: - case THREE.NearestMipMapNearestFilter: - case THREE.NearestMipMapLinearFilter: return _gl.NEAREST; break; - - case THREE.LinearFilter: - case THREE.LinearMipMapNearestFilter: - case THREE.LinearMipMapLinearFilter: - default: - - return _gl.LINEAR; break; - - } - - }; - - // Map three.js constants to WebGL constants - - function paramThreeToGL ( p ) { - - switch ( p ) { - - case THREE.RepeatWrapping: return _gl.REPEAT; break; - case THREE.ClampToEdgeWrapping: return _gl.CLAMP_TO_EDGE; break; - case THREE.MirroredRepeatWrapping: return _gl.MIRRORED_REPEAT; break; - - case THREE.NearestFilter: return _gl.NEAREST; break; - case THREE.NearestMipMapNearestFilter: return _gl.NEAREST_MIPMAP_NEAREST; break; - case THREE.NearestMipMapLinearFilter: return _gl.NEAREST_MIPMAP_LINEAR; break; - - case THREE.LinearFilter: return _gl.LINEAR; break; - case THREE.LinearMipMapNearestFilter: return _gl.LINEAR_MIPMAP_NEAREST; break; - case THREE.LinearMipMapLinearFilter: return _gl.LINEAR_MIPMAP_LINEAR; break; - - case THREE.ByteType: return _gl.BYTE; break; - case THREE.UnsignedByteType: return _gl.UNSIGNED_BYTE; break; - case THREE.ShortType: return _gl.SHORT; break; - case THREE.UnsignedShortType: return _gl.UNSIGNED_SHORT; break; - case THREE.IntType: return _gl.INT; break; - case THREE.UnsignedIntType: return _gl.UNSIGNED_INT; break; - case THREE.FloatType: return _gl.FLOAT; break; - - case THREE.AlphaFormat: return _gl.ALPHA; break; - case THREE.RGBFormat: return _gl.RGB; break; - case THREE.RGBAFormat: return _gl.RGBA; break; - case THREE.LuminanceFormat: return _gl.LUMINANCE; break; - case THREE.LuminanceAlphaFormat: return _gl.LUMINANCE_ALPHA; break; - - case THREE.AddEquation: return _gl.FUNC_ADD; break; - case THREE.SubtractEquation: return _gl.FUNC_SUBTRACT; break; - case THREE.ReverseSubtractEquation: return _gl.FUNC_REVERSE_SUBTRACT; break; - - case THREE.ZeroFactor: return _gl.ZERO; break; - case THREE.OneFactor: return _gl.ONE; break; - case THREE.SrcColorFactor: return _gl.SRC_COLOR; break; - case THREE.OneMinusSrcColorFactor: return _gl.ONE_MINUS_SRC_COLOR; break; - case THREE.SrcAlphaFactor: return _gl.SRC_ALPHA; break; - case THREE.OneMinusSrcAlphaFactor: return _gl.ONE_MINUS_SRC_ALPHA; break; - case THREE.DstAlphaFactor: return _gl.DST_ALPHA; break; - case THREE.OneMinusDstAlphaFactor: return _gl.ONE_MINUS_DST_ALPHA; break; - - case THREE.DstColorFactor: return _gl.DST_COLOR; break; - case THREE.OneMinusDstColorFactor: return _gl.ONE_MINUS_DST_COLOR; break; - case THREE.SrcAlphaSaturateFactor: return _gl.SRC_ALPHA_SATURATE; break; - - } - - return 0; - - }; - - // Allocations - - function allocateBones ( object ) { - - // default for when object is not specified - // ( for example when prebuilding shader - // to be used with multiple objects ) - // - // - leave some extra space for other uniforms - // - limit here is ANGLE's 254 max uniform vectors - // (up to 54 should be safe) - - var maxBones = 50; - -/* if ( object !== undefined && object instanceof THREE.SkinnedMesh ) { - - maxBones = object.bones.length; - - } -*/ - return maxBones; - - }; - - function allocateLights ( lights ) { - - var l, ll, light, dirLights, pointLights, spotLights, maxDirLights, maxPointLights, maxSpotLights; - - dirLights = pointLights = spotLights = maxDirLights = maxPointLights = maxSpotLights = 0; - - for ( l = 0, ll = lights.length; l < ll; l ++ ) { - - light = lights[ l ]; - - if ( light.onlyShadow ) continue; - - if ( light instanceof THREE.DirectionalLight ) dirLights ++; - if ( light instanceof THREE.PointLight ) pointLights ++; - if ( light instanceof THREE.SpotLight ) spotLights ++; - - } - - if ( ( pointLights + spotLights + dirLights ) <= _maxLights ) { - - maxDirLights = dirLights; - maxPointLights = pointLights; - maxSpotLights = spotLights; - - } else { - - maxDirLights = Math.ceil( _maxLights * dirLights / ( pointLights + dirLights ) ); - maxPointLights = _maxLights - maxDirLights; - maxSpotLights = maxPointLights; // this is not really correct - - } - - return { 'directional' : maxDirLights, 'point' : maxPointLights, 'spot': maxSpotLights }; - - }; - - function allocateShadows ( lights ) { - - var l, ll, light, maxShadows = 0; - - for ( l = 0, ll = lights.length; l < ll; l++ ) { - - light = lights[ l ]; - - if ( ! light.castShadow ) continue; - - if ( light instanceof THREE.SpotLight ) maxShadows ++; - if ( light instanceof THREE.DirectionalLight && ! light.shadowCascade ) maxShadows ++; - - } - - return maxShadows; - - }; - - // Initialization - - function initGL () { - - /*var*/ gl = null; - - try { - if ( ! ( gl = _canvas.getContext( 'experimental-webgl', { alpha: _alpha, premultipliedAlpha: _premultipliedAlpha, antialias: _antialias, stencil: _stencil, preserveDrawingBuffer: _preserveDrawingBuffer } ) ) ) { - - throw 'Error creating WebGL context.'; - - } - - } catch ( error ) { - - console.error( error ); - - } - - if ( ! gl.getExtension( 'OES_texture_float' ) ) { - - console.log( 'THREE.WebGLRenderer: Float textures not supported.' ); - - } - - return gl; - - }; - - function setDefaultGLState () { - - _gl.clearColor( 0, 0, 0, 1 ); - _gl.clearDepth( 1 ); - _gl.clearStencil( 0 ); - - _gl.enable( _gl.DEPTH_TEST ); - _gl.depthFunc( _gl.LEQUAL ); - - _gl.frontFace( _gl.CCW ); - _gl.cullFace( _gl.BACK ); - _gl.enable( _gl.CULL_FACE ); - - _gl.enable( _gl.BLEND ); - _gl.blendEquation( _gl.FUNC_ADD ); - _gl.blendFunc( _gl.SRC_ALPHA, _gl.ONE_MINUS_SRC_ALPHA ); - - _gl.clearColor( _clearColor.r, _clearColor.g, _clearColor.b, _clearAlpha ); - - }; - - // default plugins (order is important) - -/* this.shadowMapPlugin = new THREE.ShadowMapPlugin(); - this.addPrePlugin( this.shadowMapPlugin ); - - this.addPostPlugin( new THREE.SpritePlugin() ); - this.addPostPlugin( new THREE.LensFlarePlugin() );*/ - -}; -/** - * @author szimek / https://github.com/szimek/ - */ - -THREE.WebGLRenderTarget = function ( width, height, options ) { - - this.width = width; - this.height = height; - - options = options || {}; - - this.wrapS = options.wrapS !== undefined ? options.wrapS : THREE.ClampToEdgeWrapping; - this.wrapT = options.wrapT !== undefined ? options.wrapT : THREE.ClampToEdgeWrapping; - - this.magFilter = options.magFilter !== undefined ? options.magFilter : THREE.LinearFilter; - this.minFilter = options.minFilter !== undefined ? options.minFilter : THREE.LinearMipMapLinearFilter; - - this.offset = new THREE.Vector2( 0, 0 ); - this.repeat = new THREE.Vector2( 1, 1 ); - - this.format = options.format !== undefined ? options.format : THREE.RGBAFormat; - this.type = options.type !== undefined ? options.type : THREE.UnsignedByteType; - - this.depthBuffer = options.depthBuffer !== undefined ? options.depthBuffer : true; - this.stencilBuffer = options.stencilBuffer !== undefined ? options.stencilBuffer : true; - - this.generateMipmaps = true; - -}; - -THREE.WebGLRenderTarget.prototype.clone = function() { - - var tmp = new THREE.WebGLRenderTarget( this.width, this.height ); - - tmp.wrapS = this.wrapS; - tmp.wrapT = this.wrapT; - - tmp.magFilter = this.magFilter; - tmp.minFilter = this.minFilter; - - tmp.offset.copy( this.offset ); - tmp.repeat.copy( this.repeat ); - - tmp.format = this.format; - tmp.type = this.type; - - tmp.depthBuffer = this.depthBuffer; - tmp.stencilBuffer = this.stencilBuffer; - - return tmp; - -}; -/** - * @author alteredq / http://alteredqualia.com - */ - -THREE.WebGLRenderTargetCube = function ( width, height, options ) { - - THREE.WebGLRenderTarget.call( this, width, height, options ); - - this.activeCubeFace = 0; // PX 0, NX 1, PY 2, NY 3, PZ 4, NZ 5 - -}; - -THREE.WebGLRenderTargetCube.prototype = new THREE.WebGLRenderTarget(); -THREE.WebGLRenderTargetCube.prototype.constructor = THREE.WebGLRenderTargetCube; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.RenderableVertex = function () { - - this.positionWorld = new THREE.Vector3(); - this.positionScreen = new THREE.Vector4(); - - this.visible = true; - -}; - -THREE.RenderableVertex.prototype.copy = function ( vertex ) { - - this.positionWorld.copy( vertex.positionWorld ); - this.positionScreen.copy( vertex.positionScreen ); - -} -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.RenderableFace3 = function () { - - this.v1 = new THREE.RenderableVertex(); - this.v2 = new THREE.RenderableVertex(); - this.v3 = new THREE.RenderableVertex(); - - this.centroidWorld = new THREE.Vector3(); - this.centroidScreen = new THREE.Vector3(); - - this.normalWorld = new THREE.Vector3(); - this.vertexNormalsWorld = [ new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3() ]; - - this.material = null; - this.faceMaterial = null; - this.uvs = [[]]; - - this.z = null; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.RenderableFace4 = function () { - - this.v1 = new THREE.RenderableVertex(); - this.v2 = new THREE.RenderableVertex(); - this.v3 = new THREE.RenderableVertex(); - this.v4 = new THREE.RenderableVertex(); - - this.centroidWorld = new THREE.Vector3(); - this.centroidScreen = new THREE.Vector3(); - - this.normalWorld = new THREE.Vector3(); - this.vertexNormalsWorld = [ new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3(), new THREE.Vector3() ]; - - this.material = null; - this.faceMaterial = null; - this.uvs = [[]]; - - this.z = null; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.RenderableObject = function () { - - this.object = null; - this.z = null; - -}; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.RenderableLine = function () { - - this.z = null; - - this.v1 = new THREE.RenderableVertex(); - this.v2 = new THREE.RenderableVertex(); - - this.material = null; - -}; -/** - * @author mrdoob / http://mrdoob.com/ - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.GeometryUtils = { - - // Merge two geometries or geometry and geometry from object (using object's transform) - - merge: function ( geometry1, object2 /* mesh | geometry */ ) { - - var matrix, matrixRotation, - vertexOffset = geometry1.vertices.length, - uvPosition = geometry1.faceVertexUvs[ 0 ].length, - geometry2 = object2 instanceof THREE.Mesh ? object2.geometry : object2, - vertices1 = geometry1.vertices, - vertices2 = geometry2.vertices, - faces1 = geometry1.faces, - faces2 = geometry2.faces, - uvs1 = geometry1.faceVertexUvs[ 0 ], - uvs2 = geometry2.faceVertexUvs[ 0 ]; - - var geo1MaterialsMap = {}; - - for ( var i = 0; i < geometry1.materials.length; i ++ ) { - - var id = geometry1.materials[ i ].id; - - geo1MaterialsMap[ id ] = i; - - } - - if ( object2 instanceof THREE.Mesh ) { - - object2.matrixAutoUpdate && object2.updateMatrix(); - - matrix = object2.matrix; - matrixRotation = new THREE.Matrix4(); - matrixRotation.extractRotation( matrix, object2.scale ); - - } - - // vertices - - for ( var i = 0, il = vertices2.length; i < il; i ++ ) { - - var vertex = vertices2[ i ]; - - var vertexCopy = vertex.clone(); - - if ( matrix ) matrix.multiplyVector3( vertexCopy ); - - vertices1.push( vertexCopy ); - - } - - // faces - - for ( i = 0, il = faces2.length; i < il; i ++ ) { - - var face = faces2[ i ], faceCopy, normal, color, - faceVertexNormals = face.vertexNormals, - faceVertexColors = face.vertexColors; - - if ( face instanceof THREE.Face3 ) { - - faceCopy = new THREE.Face3( face.a + vertexOffset, face.b + vertexOffset, face.c + vertexOffset ); - - } else if ( face instanceof THREE.Face4 ) { - - faceCopy = new THREE.Face4( face.a + vertexOffset, face.b + vertexOffset, face.c + vertexOffset, face.d + vertexOffset ); - - } - - faceCopy.normal.copy( face.normal ); - - if ( matrixRotation ) matrixRotation.multiplyVector3( faceCopy.normal ); - - for ( var j = 0, jl = faceVertexNormals.length; j < jl; j ++ ) { - - normal = faceVertexNormals[ j ].clone(); - - if ( matrixRotation ) matrixRotation.multiplyVector3( normal ); - - faceCopy.vertexNormals.push( normal ); - - } - - faceCopy.color.copy( face.color ); - - for ( var j = 0, jl = faceVertexColors.length; j < jl; j ++ ) { - - color = faceVertexColors[ j ]; - faceCopy.vertexColors.push( color.clone() ); - - } - - if ( face.materialIndex !== undefined ) { - - var material2 = geometry2.materials[ face.materialIndex ]; - var materialId2 = material2.id; - - var materialIndex = geo1MaterialsMap[ materialId2 ]; - - if ( materialIndex === undefined ) { - - materialIndex = geometry1.materials.length; - geo1MaterialsMap[ materialId2 ] = materialIndex; - - geometry1.materials.push( material2 ); - - } - - faceCopy.materialIndex = materialIndex; - - } - - faceCopy.centroid.copy( face.centroid ); - if ( matrix ) matrix.multiplyVector3( faceCopy.centroid ); - - faces1.push( faceCopy ); - - } - - // uvs - - for ( i = 0, il = uvs2.length; i < il; i ++ ) { - - var uv = uvs2[ i ], uvCopy = []; - - for ( var j = 0, jl = uv.length; j < jl; j ++ ) { - - uvCopy.push( new THREE.UV( uv[ j ].u, uv[ j ].v ) ); - - } - - uvs1.push( uvCopy ); - - } - - }, - - clone: function ( geometry ) { - - var cloneGeo = new THREE.Geometry(); - - var i, il; - - var vertices = geometry.vertices, - faces = geometry.faces, - uvs = geometry.faceVertexUvs[ 0 ]; - - // materials - - if ( geometry.materials ) { - - cloneGeo.materials = geometry.materials.slice(); - - } - - // vertices - - for ( i = 0, il = vertices.length; i < il; i ++ ) { - - var vertex = vertices[ i ]; - - cloneGeo.vertices.push( vertex.clone() ); - - } - - // faces - - for ( i = 0, il = faces.length; i < il; i ++ ) { - - var face = faces[ i ]; - - cloneGeo.faces.push( face.clone() ); - - } - - // uvs - - for ( i = 0, il = uvs.length; i < il; i ++ ) { - - var uv = uvs[ i ], uvCopy = []; - - for ( var j = 0, jl = uv.length; j < jl; j ++ ) { - - uvCopy.push( new THREE.UV( uv[ j ].u, uv[ j ].v ) ); - - } - - cloneGeo.faceVertexUvs[ 0 ].push( uvCopy ); - - } - - return cloneGeo; - - }, - - // Get random point in triangle (via barycentric coordinates) - // (uniform distribution) - // http://www.cgafaq.info/wiki/Random_Point_In_Triangle - - randomPointInTriangle: function ( vectorA, vectorB, vectorC ) { - - var a, b, c, - point = new THREE.Vector3(), - tmp = THREE.GeometryUtils.__v1; - - a = THREE.GeometryUtils.random(); - b = THREE.GeometryUtils.random(); - - if ( ( a + b ) > 1 ) { - - a = 1 - a; - b = 1 - b; - - } - - c = 1 - a - b; - - point.copy( vectorA ); - point.multiplyScalar( a ); - - tmp.copy( vectorB ); - tmp.multiplyScalar( b ); - - point.addSelf( tmp ); - - tmp.copy( vectorC ); - tmp.multiplyScalar( c ); - - point.addSelf( tmp ); - - return point; - - }, - - // Get random point in face (triangle / quad) - // (uniform distribution) - - randomPointInFace: function ( face, geometry, useCachedAreas ) { - - var vA, vB, vC, vD; - - if ( face instanceof THREE.Face3 ) { - - vA = geometry.vertices[ face.a ]; - vB = geometry.vertices[ face.b ]; - vC = geometry.vertices[ face.c ]; - - return THREE.GeometryUtils.randomPointInTriangle( vA, vB, vC ); - - } else if ( face instanceof THREE.Face4 ) { - - vA = geometry.vertices[ face.a ]; - vB = geometry.vertices[ face.b ]; - vC = geometry.vertices[ face.c ]; - vD = geometry.vertices[ face.d ]; - - var area1, area2; - - if ( useCachedAreas ) { - - if ( face._area1 && face._area2 ) { - - area1 = face._area1; - area2 = face._area2; - - } else { - - area1 = THREE.GeometryUtils.triangleArea( vA, vB, vD ); - area2 = THREE.GeometryUtils.triangleArea( vB, vC, vD ); - - face._area1 = area1; - face._area2 = area2; - - } - - } else { - - area1 = THREE.GeometryUtils.triangleArea( vA, vB, vD ), - area2 = THREE.GeometryUtils.triangleArea( vB, vC, vD ); - - } - - var r = THREE.GeometryUtils.random() * ( area1 + area2 ); - - if ( r < area1 ) { - - return THREE.GeometryUtils.randomPointInTriangle( vA, vB, vD ); - - } else { - - return THREE.GeometryUtils.randomPointInTriangle( vB, vC, vD ); - - } - - } - - }, - - // Get uniformly distributed random points in mesh - // - create array with cumulative sums of face areas - // - pick random number from 0 to total area - // - find corresponding place in area array by binary search - // - get random point in face - - randomPointsInGeometry: function ( geometry, n ) { - - var face, i, - faces = geometry.faces, - vertices = geometry.vertices, - il = faces.length, - totalArea = 0, - cumulativeAreas = [], - vA, vB, vC, vD; - - // precompute face areas - - for ( i = 0; i < il; i ++ ) { - - face = faces[ i ]; - - if ( face instanceof THREE.Face3 ) { - - vA = vertices[ face.a ]; - vB = vertices[ face.b ]; - vC = vertices[ face.c ]; - - face._area = THREE.GeometryUtils.triangleArea( vA, vB, vC ); - - } else if ( face instanceof THREE.Face4 ) { - - vA = vertices[ face.a ]; - vB = vertices[ face.b ]; - vC = vertices[ face.c ]; - vD = vertices[ face.d ]; - - face._area1 = THREE.GeometryUtils.triangleArea( vA, vB, vD ); - face._area2 = THREE.GeometryUtils.triangleArea( vB, vC, vD ); - - face._area = face._area1 + face._area2; - - } - - totalArea += face._area; - - cumulativeAreas[ i ] = totalArea; - - } - - // binary search cumulative areas array - - function binarySearchIndices( value ) { - - function binarySearch( start, end ) { - - // return closest larger index - // if exact number is not found - - if ( end < start ) - return start; - - var mid = start + Math.floor( ( end - start ) / 2 ); - - if ( cumulativeAreas[ mid ] > value ) { - - return binarySearch( start, mid - 1 ); - - } else if ( cumulativeAreas[ mid ] < value ) { - - return binarySearch( mid + 1, end ); - - } else { - - return mid; - - } - - } - - var result = binarySearch( 0, cumulativeAreas.length - 1 ) - return result; - - } - - // pick random face weighted by face area - - var r, index, - result = []; - - var stats = {}; - - for ( i = 0; i < n; i ++ ) { - - r = THREE.GeometryUtils.random() * totalArea; - - index = binarySearchIndices( r ); - - result[ i ] = THREE.GeometryUtils.randomPointInFace( faces[ index ], geometry, true ); - - if ( ! stats[ index ] ) { - - stats[ index ] = 1; - - } else { - - stats[ index ] += 1; - - } - - } - - return result; - - }, - - // Get triangle area (by Heron's formula) - // http://en.wikipedia.org/wiki/Heron%27s_formula - - triangleArea: function ( vectorA, vectorB, vectorC ) { - - var s, a, b, c, - tmp = THREE.GeometryUtils.__v1; - - tmp.sub( vectorA, vectorB ); - a = tmp.length(); - - tmp.sub( vectorA, vectorC ); - b = tmp.length(); - - tmp.sub( vectorB, vectorC ); - c = tmp.length(); - - s = 0.5 * ( a + b + c ); - - return Math.sqrt( s * ( s - a ) * ( s - b ) * ( s - c ) ); - - }, - - // Center geometry so that 0,0,0 is in center of bounding box - - center: function ( geometry ) { - - geometry.computeBoundingBox(); - - var bb = geometry.boundingBox; - - var offset = new THREE.Vector3(); - - offset.add( bb.min, bb.max ); - offset.multiplyScalar( -0.5 ); - - geometry.applyMatrix( new THREE.Matrix4().makeTranslation( offset.x, offset.y, offset.z ) ); - geometry.computeBoundingBox(); - - return offset; - - }, - - // Normalize UVs to be from <0,1> - // (for now just the first set of UVs) - - normalizeUVs: function ( geometry ) { - - var uvSet = geometry.faceVertexUvs[ 0 ]; - - for ( var i = 0, il = uvSet.length; i < il; i ++ ) { - - var uvs = uvSet[ i ]; - - for ( var j = 0, jl = uvs.length; j < jl; j ++ ) { - - // texture repeat - - if( uvs[ j ].u !== 1.0 ) uvs[ j ].u = uvs[ j ].u - Math.floor( uvs[ j ].u ); - if( uvs[ j ].v !== 1.0 ) uvs[ j ].v = uvs[ j ].v - Math.floor( uvs[ j ].v ); - - } - - } - - }, - - triangulateQuads: function ( geometry ) { - - var i, il, j, jl; - - var faces = []; - var faceUvs = []; - var faceVertexUvs = []; - - for ( i = 0, il = geometry.faceUvs.length; i < il; i ++ ) { - - faceUvs[ i ] = []; - - } - - for ( i = 0, il = geometry.faceVertexUvs.length; i < il; i ++ ) { - - faceVertexUvs[ i ] = []; - - } - - for ( i = 0, il = geometry.faces.length; i < il; i ++ ) { - - var face = geometry.faces[ i ]; - - if ( face instanceof THREE.Face4 ) { - - var a = face.a; - var b = face.b; - var c = face.c; - var d = face.d; - - var triA = new THREE.Face3(); - var triB = new THREE.Face3(); - - triA.color.copy( face.color ); - triB.color.copy( face.color ); - - triA.materialIndex = face.materialIndex; - triB.materialIndex = face.materialIndex; - - triA.a = a; - triA.b = b; - triA.c = d; - - triB.a = b; - triB.b = c; - triB.c = d; - - if ( face.vertexColors.length === 4 ) { - - triA.vertexColors[ 0 ] = face.vertexColors[ 0 ].clone(); - triA.vertexColors[ 1 ] = face.vertexColors[ 1 ].clone(); - triA.vertexColors[ 2 ] = face.vertexColors[ 3 ].clone(); - - triB.vertexColors[ 0 ] = face.vertexColors[ 1 ].clone(); - triB.vertexColors[ 1 ] = face.vertexColors[ 2 ].clone(); - triB.vertexColors[ 2 ] = face.vertexColors[ 3 ].clone(); - - } - - faces.push( triA, triB ); - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - if ( geometry.faceVertexUvs[ j ].length ) { - - var uvs = geometry.faceVertexUvs[ j ][ i ]; - - var uvA = uvs[ 0 ]; - var uvB = uvs[ 1 ]; - var uvC = uvs[ 2 ]; - var uvD = uvs[ 3 ]; - - var uvsTriA = [ uvA.clone(), uvB.clone(), uvD.clone() ]; - var uvsTriB = [ uvB.clone(), uvC.clone(), uvD.clone() ]; - - faceVertexUvs[ j ].push( uvsTriA, uvsTriB ); - - } - - } - - for ( j = 0, jl = geometry.faceUvs.length; j < jl; j ++ ) { - - if ( geometry.faceUvs[ j ].length ) { - - var faceUv = geometry.faceUvs[ j ][ i ]; - - faceUvs[ j ].push( faceUv, faceUv ); - - } - - } - - } else { - - faces.push( face ); - - for ( j = 0, jl = geometry.faceUvs.length; j < jl; j ++ ) { - - faceUvs[ j ].push( geometry.faceUvs[ j ] ); - - } - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - faceVertexUvs[ j ].push( geometry.faceVertexUvs[ j ] ); - - } - - } - - } - - geometry.faces = faces; - geometry.faceUvs = faceUvs; - geometry.faceVertexUvs = faceVertexUvs; - - geometry.computeCentroids(); - geometry.computeFaceNormals(); - geometry.computeVertexNormals(); - - if ( geometry.hasTangents ) geometry.computeTangents(); - - }, - - // Make all faces use unique vertices - // so that each face can be separated from others - - explode: function( geometry ) { - - var vertices = []; - - for ( var i = 0, il = geometry.faces.length; i < il; i ++ ) { - - var n = vertices.length; - - var face = geometry.faces[ i ]; - - if ( face instanceof THREE.Face4 ) { - - var a = face.a; - var b = face.b; - var c = face.c; - var d = face.d; - - var va = geometry.vertices[ a ]; - var vb = geometry.vertices[ b ]; - var vc = geometry.vertices[ c ]; - var vd = geometry.vertices[ d ]; - - vertices.push( va.clone() ); - vertices.push( vb.clone() ); - vertices.push( vc.clone() ); - vertices.push( vd.clone() ); - - face.a = n; - face.b = n + 1; - face.c = n + 2; - face.d = n + 3; - - } else { - - var a = face.a; - var b = face.b; - var c = face.c; - - var va = geometry.vertices[ a ]; - var vb = geometry.vertices[ b ]; - var vc = geometry.vertices[ c ]; - - vertices.push( va.clone() ); - vertices.push( vb.clone() ); - vertices.push( vc.clone() ); - - face.a = n; - face.b = n + 1; - face.c = n + 2; - - } - - } - - geometry.vertices = vertices; - delete geometry.__tmpVertices; - - }, - - // Break faces with edges longer than maxEdgeLength - // - not recursive - - tessellate: function ( geometry, maxEdgeLength ) { - - var i, il, face, - a, b, c, d, - va, vb, vc, vd, - dab, dbc, dac, dcd, dad, - m, m1, m2, - vm, vm1, vm2, - vnm, vnm1, vnm2, - vcm, vcm1, vcm2, - triA, triB, - quadA, quadB, - edge; - - var faces = []; - var faceVertexUvs = []; - - for ( i = 0, il = geometry.faceVertexUvs.length; i < il; i ++ ) { - - faceVertexUvs[ i ] = []; - - } - - for ( i = 0, il = geometry.faces.length; i < il; i ++ ) { - - face = geometry.faces[ i ]; - - if ( face instanceof THREE.Face3 ) { - - a = face.a; - b = face.b; - c = face.c; - - va = geometry.vertices[ a ]; - vb = geometry.vertices[ b ]; - vc = geometry.vertices[ c ]; - - dab = va.distanceTo( vb ); - dbc = vb.distanceTo( vc ); - dac = va.distanceTo( vc ); - - if ( dab > maxEdgeLength || dbc > maxEdgeLength || dac > maxEdgeLength ) { - - m = geometry.vertices.length; - - triA = face.clone(); - triB = face.clone(); - - if ( dab >= dbc && dab >= dac ) { - - vm = va.clone(); - vm.lerpSelf( vb, 0.5 ); - - triA.a = a; - triA.b = m; - triA.c = c; - - triB.a = m; - triB.b = b; - triB.c = c; - - if ( face.vertexNormals.length === 3 ) { - - vnm = face.vertexNormals[ 0 ].clone(); - vnm.lerpSelf( face.vertexNormals[ 1 ], 0.5 ); - - triA.vertexNormals[ 1 ].copy( vnm ); - triB.vertexNormals[ 0 ].copy( vnm ); - - } - - if ( face.vertexColors.length === 3 ) { - - vcm = face.vertexColors[ 0 ].clone(); - vcm.lerpSelf( face.vertexColors[ 1 ], 0.5 ); - - triA.vertexColors[ 1 ].copy( vcm ); - triB.vertexColors[ 0 ].copy( vcm ); - - } - - edge = 0; - - } else if ( dbc >= dab && dbc >= dac ) { - - vm = vb.clone(); - vm.lerpSelf( vc, 0.5 ); - - triA.a = a; - triA.b = b; - triA.c = m; - - triB.a = m; - triB.b = c; - triB.c = a; - - if ( face.vertexNormals.length === 3 ) { - - vnm = face.vertexNormals[ 1 ].clone(); - vnm.lerpSelf( face.vertexNormals[ 2 ], 0.5 ); - - triA.vertexNormals[ 2 ].copy( vnm ); - - triB.vertexNormals[ 0 ].copy( vnm ); - triB.vertexNormals[ 1 ].copy( face.vertexNormals[ 2 ] ); - triB.vertexNormals[ 2 ].copy( face.vertexNormals[ 0 ] ); - - } - - if ( face.vertexColors.length === 3 ) { - - vcm = face.vertexColors[ 1 ].clone(); - vcm.lerpSelf( face.vertexColors[ 2 ], 0.5 ); - - triA.vertexColors[ 2 ].copy( vcm ); - - triB.vertexColors[ 0 ].copy( vcm ); - triB.vertexColors[ 1 ].copy( face.vertexColors[ 2 ] ); - triB.vertexColors[ 2 ].copy( face.vertexColors[ 0 ] ); - - } - - edge = 1; - - } else { - - vm = va.clone(); - vm.lerpSelf( vc, 0.5 ); - - triA.a = a; - triA.b = b; - triA.c = m; - - triB.a = m; - triB.b = b; - triB.c = c; - - if ( face.vertexNormals.length === 3 ) { - - vnm = face.vertexNormals[ 0 ].clone(); - vnm.lerpSelf( face.vertexNormals[ 2 ], 0.5 ); - - triA.vertexNormals[ 2 ].copy( vnm ); - triB.vertexNormals[ 0 ].copy( vnm ); - - } - - if ( face.vertexColors.length === 3 ) { - - vcm = face.vertexColors[ 0 ].clone(); - vcm.lerpSelf( face.vertexColors[ 2 ], 0.5 ); - - triA.vertexColors[ 2 ].copy( vcm ); - triB.vertexColors[ 0 ].copy( vcm ); - - } - - edge = 2; - - } - - faces.push( triA, triB ); - geometry.vertices.push( vm ); - - var j, jl, uvs, uvA, uvB, uvC, uvM, uvsTriA, uvsTriB; - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - if ( geometry.faceVertexUvs[ j ].length ) { - - uvs = geometry.faceVertexUvs[ j ][ i ]; - - uvA = uvs[ 0 ]; - uvB = uvs[ 1 ]; - uvC = uvs[ 2 ]; - - // AB - - if ( edge === 0 ) { - - uvM = uvA.clone(); - uvM.lerpSelf( uvB, 0.5 ); - - uvsTriA = [ uvA.clone(), uvM.clone(), uvC.clone() ]; - uvsTriB = [ uvM.clone(), uvB.clone(), uvC.clone() ]; - - // BC - - } else if ( edge === 1 ) { - - uvM = uvB.clone(); - uvM.lerpSelf( uvC, 0.5 ); - - uvsTriA = [ uvA.clone(), uvB.clone(), uvM.clone() ]; - uvsTriB = [ uvM.clone(), uvC.clone(), uvA.clone() ]; - - // AC - - } else { - - uvM = uvA.clone(); - uvM.lerpSelf( uvC, 0.5 ); - - uvsTriA = [ uvA.clone(), uvB.clone(), uvM.clone() ]; - uvsTriB = [ uvM.clone(), uvB.clone(), uvC.clone() ]; - - } - - faceVertexUvs[ j ].push( uvsTriA, uvsTriB ); - - } - - } - - } else { - - faces.push( face ); - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - faceVertexUvs[ j ].push( geometry.faceVertexUvs[ j ][ i ] ); - - } - - } - - } else { - - a = face.a; - b = face.b; - c = face.c; - d = face.d; - - va = geometry.vertices[ a ]; - vb = geometry.vertices[ b ]; - vc = geometry.vertices[ c ]; - vd = geometry.vertices[ d ]; - - dab = va.distanceTo( vb ); - dbc = vb.distanceTo( vc ); - dcd = vc.distanceTo( vd ); - dad = va.distanceTo( vd ); - - if ( dab > maxEdgeLength || dbc > maxEdgeLength || dcd > maxEdgeLength || dad > maxEdgeLength ) { - - m1 = geometry.vertices.length; - m2 = geometry.vertices.length + 1; - - quadA = face.clone(); - quadB = face.clone(); - - if ( ( dab >= dbc && dab >= dcd && dab >= dad ) || ( dcd >= dbc && dcd >= dab && dcd >= dad ) ) { - - vm1 = va.clone(); - vm1.lerpSelf( vb, 0.5 ); - - vm2 = vc.clone(); - vm2.lerpSelf( vd, 0.5 ); - - quadA.a = a; - quadA.b = m1; - quadA.c = m2; - quadA.d = d; - - quadB.a = m1; - quadB.b = b; - quadB.c = c; - quadB.d = m2; - - if ( face.vertexNormals.length === 4 ) { - - vnm1 = face.vertexNormals[ 0 ].clone(); - vnm1.lerpSelf( face.vertexNormals[ 1 ], 0.5 ); - - vnm2 = face.vertexNormals[ 2 ].clone(); - vnm2.lerpSelf( face.vertexNormals[ 3 ], 0.5 ); - - quadA.vertexNormals[ 1 ].copy( vnm1 ); - quadA.vertexNormals[ 2 ].copy( vnm2 ); - - quadB.vertexNormals[ 0 ].copy( vnm1 ); - quadB.vertexNormals[ 3 ].copy( vnm2 ); - - } - - if ( face.vertexColors.length === 4 ) { - - vcm1 = face.vertexColors[ 0 ].clone(); - vcm1.lerpSelf( face.vertexColors[ 1 ], 0.5 ); - - vcm2 = face.vertexColors[ 2 ].clone(); - vcm2.lerpSelf( face.vertexColors[ 3 ], 0.5 ); - - quadA.vertexColors[ 1 ].copy( vcm1 ); - quadA.vertexColors[ 2 ].copy( vcm2 ); - - quadB.vertexColors[ 0 ].copy( vcm1 ); - quadB.vertexColors[ 3 ].copy( vcm2 ); - - } - - edge = 0; - - } else { - - vm1 = vb.clone(); - vm1.lerpSelf( vc, 0.5 ); - - vm2 = vd.clone(); - vm2.lerpSelf( va, 0.5 ); - - quadA.a = a; - quadA.b = b; - quadA.c = m1; - quadA.d = m2; - - quadB.a = m2; - quadB.b = m1; - quadB.c = c; - quadB.d = d; - - if ( face.vertexNormals.length === 4 ) { - - vnm1 = face.vertexNormals[ 1 ].clone(); - vnm1.lerpSelf( face.vertexNormals[ 2 ], 0.5 ); - - vnm2 = face.vertexNormals[ 3 ].clone(); - vnm2.lerpSelf( face.vertexNormals[ 0 ], 0.5 ); - - quadA.vertexNormals[ 2 ].copy( vnm1 ); - quadA.vertexNormals[ 3 ].copy( vnm2 ); - - quadB.vertexNormals[ 0 ].copy( vnm2 ); - quadB.vertexNormals[ 1 ].copy( vnm1 ); - - } - - if ( face.vertexColors.length === 4 ) { - - vcm1 = face.vertexColors[ 1 ].clone(); - vcm1.lerpSelf( face.vertexColors[ 2 ], 0.5 ); - - vcm2 = face.vertexColors[ 3 ].clone(); - vcm2.lerpSelf( face.vertexColors[ 0 ], 0.5 ); - - quadA.vertexColors[ 2 ].copy( vcm1 ); - quadA.vertexColors[ 3 ].copy( vcm2 ); - - quadB.vertexColors[ 0 ].copy( vcm2 ); - quadB.vertexColors[ 1 ].copy( vcm1 ); - - } - - edge = 1; - - } - - faces.push( quadA, quadB ); - geometry.vertices.push( vm1, vm2 ); - - var j, jl, uvs, uvA, uvB, uvC, uvD, uvM1, uvM2, uvsQuadA, uvsQuadB; - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - if ( geometry.faceVertexUvs[ j ].length ) { - - uvs = geometry.faceVertexUvs[ j ][ i ]; - - uvA = uvs[ 0 ]; - uvB = uvs[ 1 ]; - uvC = uvs[ 2 ]; - uvD = uvs[ 3 ]; - - // AB + CD - - if ( edge === 0 ) { - - uvM1 = uvA.clone(); - uvM1.lerpSelf( uvB, 0.5 ); - - uvM2 = uvC.clone(); - uvM2.lerpSelf( uvD, 0.5 ); - - uvsQuadA = [ uvA.clone(), uvM1.clone(), uvM2.clone(), uvD.clone() ]; - uvsQuadB = [ uvM1.clone(), uvB.clone(), uvC.clone(), uvM2.clone() ]; - - // BC + AD - - } else { - - uvM1 = uvB.clone(); - uvM1.lerpSelf( uvC, 0.5 ); - - uvM2 = uvD.clone(); - uvM2.lerpSelf( uvA, 0.5 ); - - uvsQuadA = [ uvA.clone(), uvB.clone(), uvM1.clone(), uvM2.clone() ]; - uvsQuadB = [ uvM2.clone(), uvM1.clone(), uvC.clone(), uvD.clone() ]; - - } - - faceVertexUvs[ j ].push( uvsQuadA, uvsQuadB ); - - } - - } - - } else { - - faces.push( face ); - - for ( j = 0, jl = geometry.faceVertexUvs.length; j < jl; j ++ ) { - - faceVertexUvs[ j ].push( geometry.faceVertexUvs[ j ][ i ] ); - - } - - } - - } - - } - - geometry.faces = faces; - geometry.faceVertexUvs = faceVertexUvs; - - } - -}; - -THREE.GeometryUtils.random = THREE.Math.random16; - -THREE.GeometryUtils.__v1 = new THREE.Vector3(); -/** - * @author alteredq / http://alteredqualia.com/ - * @author mrdoob / http://mrdoob.com/ - */ - -THREE.ImageUtils = { - - crossOrigin: 'anonymous', - - loadTexture: function ( path, mapping, callback ) { - - var image = new Image(), texture = new THREE.Texture( image, mapping ); - - image.onload = function () { texture.needsUpdate = true; if ( callback ) callback( this ); }; - image.crossOrigin = this.crossOrigin; - image.src = path; - - return texture; - - }, - - loadTextureCube: function ( array, mapping, callback ) { - - var i, l, images = [], texture = new THREE.Texture( images, mapping ); - - images.loadCount = 0; - - for ( i = 0, l = array.length; i < l; ++ i ) { - - images[ i ] = new Image(); - images[ i ].onload = function () { - - images.loadCount += 1; - if ( images.loadCount === 6 ) texture.needsUpdate = true; - if ( callback ) callback( this ); - - }; - - images[ i ].crossOrigin = this.crossOrigin; - images[ i ].src = array[ i ]; - - } - - return texture; - - }, - - getNormalMap: function ( image, depth ) { - - // Adapted from http://www.paulbrunt.co.uk/lab/heightnormal/ - - var cross = function ( a, b ) { - - return [ a[ 1 ] * b[ 2 ] - a[ 2 ] * b[ 1 ], a[ 2 ] * b[ 0 ] - a[ 0 ] * b[ 2 ], a[ 0 ] * b[ 1 ] - a[ 1 ] * b[ 0 ] ]; - - } - - var subtract = function ( a, b ) { - - return [ a[ 0 ] - b[ 0 ], a[ 1 ] - b[ 1 ], a[ 2 ] - b[ 2 ] ]; - - } - - var normalize = function ( a ) { - - var l = Math.sqrt( a[ 0 ] * a[ 0 ] + a[ 1 ] * a[ 1 ] + a[ 2 ] * a[ 2 ] ); - return [ a[ 0 ] / l, a[ 1 ] / l, a[ 2 ] / l ]; - - } - - depth = depth | 1; - - var width = image.width; - var height = image.height; - - var canvas = document.createElement( 'canvas' ); - canvas.width = width; - canvas.height = height; - - var context = canvas.getContext( '2d' ); - context.drawImage( image, 0, 0 ); - - var data = context.getImageData( 0, 0, width, height ).data; - var imageData = context.createImageData( width, height ); - var output = imageData.data; - - for ( var x = 0; x < width; x ++ ) { - - for ( var y = 0; y < height; y ++ ) { - - var ly = y - 1 < 0 ? 0 : y - 1; - var uy = y + 1 > height - 1 ? height - 1 : y + 1; - var lx = x - 1 < 0 ? 0 : x - 1; - var ux = x + 1 > width - 1 ? width - 1 : x + 1; - - var points = []; - var origin = [ 0, 0, data[ ( y * width + x ) * 4 ] / 255 * depth ]; - points.push( [ - 1, 0, data[ ( y * width + lx ) * 4 ] / 255 * depth ] ); - points.push( [ - 1, - 1, data[ ( ly * width + lx ) * 4 ] / 255 * depth ] ); - points.push( [ 0, - 1, data[ ( ly * width + x ) * 4 ] / 255 * depth ] ); - points.push( [ 1, - 1, data[ ( ly * width + ux ) * 4 ] / 255 * depth ] ); - points.push( [ 1, 0, data[ ( y * width + ux ) * 4 ] / 255 * depth ] ); - points.push( [ 1, 1, data[ ( uy * width + ux ) * 4 ] / 255 * depth ] ); - points.push( [ 0, 1, data[ ( uy * width + x ) * 4 ] / 255 * depth ] ); - points.push( [ - 1, 1, data[ ( uy * width + lx ) * 4 ] / 255 * depth ] ); - - var normals = []; - var num_points = points.length; - - for ( var i = 0; i < num_points; i ++ ) { - - var v1 = points[ i ]; - var v2 = points[ ( i + 1 ) % num_points ]; - v1 = subtract( v1, origin ); - v2 = subtract( v2, origin ); - normals.push( normalize( cross( v1, v2 ) ) ); - - } - - var normal = [ 0, 0, 0 ]; - - for ( var i = 0; i < normals.length; i ++ ) { - - normal[ 0 ] += normals[ i ][ 0 ]; - normal[ 1 ] += normals[ i ][ 1 ]; - normal[ 2 ] += normals[ i ][ 2 ]; - - } - - normal[ 0 ] /= normals.length; - normal[ 1 ] /= normals.length; - normal[ 2 ] /= normals.length; - - var idx = ( y * width + x ) * 4; - - output[ idx ] = ( ( normal[ 0 ] + 1.0 ) / 2.0 * 255 ) | 0; - output[ idx + 1 ] = ( ( normal[ 1 ] + 1.0 / 2.0 ) * 255 ) | 0; - output[ idx + 2 ] = ( normal[ 2 ] * 255 ) | 0; - output[ idx + 3 ] = 255; - - } - - } - - context.putImageData( imageData, 0, 0 ); - - return canvas; - - }, - - generateDataTexture: function ( width, height, color ) { - - var size = width * height; - var data = new Uint8Array( 3 * size ); - - var r = Math.floor( color.r * 255 ); - var g = Math.floor( color.g * 255 ); - var b = Math.floor( color.b * 255 ); - - for ( var i = 0; i < size; i ++ ) { - - data[ i * 3 ] = r; - data[ i * 3 + 1 ] = g; - data[ i * 3 + 2 ] = b; - - } - - var texture = new THREE.DataTexture( data, width, height, THREE.RGBFormat ); - texture.needsUpdate = true; - - return texture; - - } - -}; -/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.SceneUtils = { - - showHierarchy : function ( root, visible ) { - - THREE.SceneUtils.traverseHierarchy( root, function( node ) { node.visible = visible; } ); - - }, - - traverseHierarchy : function ( root, callback ) { - - var n, i, l = root.children.length; - - for ( i = 0; i < l; i ++ ) { - - n = root.children[ i ]; - - callback( n ); - - THREE.SceneUtils.traverseHierarchy( n, callback ); - - } - - }, - - createMultiMaterialObject : function ( geometry, materials ) { - - var i, il = materials.length, - group = new THREE.Object3D(); - - for ( i = 0; i < il; i ++ ) { - - var object = new THREE.Mesh( geometry, materials[ i ] ); - group.add( object ); - - } - - return group; - - }, - - cloneObject: function ( source ) { - - var object; - - // subclass specific properties - // (must process in order from more specific subclasses to more abstract classes) - - /*if ( source instanceof THREE.MorphAnimMesh ) { - - object = new THREE.MorphAnimMesh( source.geometry, source.material ); - - object.duration = source.duration; - object.mirroredLoop = source.mirroredLoop; - object.time = source.time; - - object.lastKeyframe = source.lastKeyframe; - object.currentKeyframe = source.currentKeyframe; - - object.direction = source.direction; - object.directionBackwards = source.directionBackwards; - - } else if ( source instanceof THREE.SkinnedMesh ) { - - object = new THREE.SkinnedMesh( source.geometry, source.material ); - - }else*/ - if ( source instanceof THREE.Mesh ) { - - object = new THREE.Mesh( source.geometry, source.material ); - - } else if ( source instanceof THREE.Line ) { - - object = new THREE.Line( source.geometry, source.material, source.type ); - - } else if ( source instanceof THREE.Ribbon ) { - - object = new THREE.Ribbon( source.geometry, source.material ); - - } else if ( source instanceof THREE.ParticleSystem ) { - - object = new THREE.ParticleSystem( source.geometry, source.material ); - object.sortParticles = source.sortParticles; - - } else if ( source instanceof THREE.Particle ) { - - object = new THREE.Particle( source.material ); - - } else if ( source instanceof THREE.Sprite ) { - - object = new THREE.Sprite( {} ); - - object.color.copy( source.color ); - object.map = source.map; - object.blending = source.blending; - - object.useScreenCoordinates = source.useScreenCoordinates; - object.mergeWith3D = source.mergeWith3D; - object.affectedByDistance = source.affectedByDistance; - object.scaleByViewport = source.scaleByViewport; - object.alignment = source.alignment; - - object.rotation3d.copy( source.rotation3d ); - object.rotation = source.rotation; - object.opacity = source.opacity; - - object.uvOffset.copy( source.uvOffset ); - object.uvScale.copy( source.uvScale); - - } else if ( source instanceof THREE.LOD ) { - - object = new THREE.LOD(); - - } /*else if ( source instanceof THREE.MarchingCubes ) { - - object = new THREE.MarchingCubes( source.resolution, source.material ); - object.field.set( source.field ); - object.isolation = source.isolation; - - }*/ else if ( source instanceof THREE.Object3D ) { - - object = new THREE.Object3D(); - - } - - // base class properties - - object.name = source.name; - - object.parent = source.parent; - - object.up.copy( source.up ); - - object.position.copy( source.position ); - - // because of Sprite madness - - if ( object.rotation instanceof THREE.Vector3 ) - object.rotation.copy( source.rotation ); - - object.eulerOrder = source.eulerOrder; - - object.scale.copy( source.scale ); - - object.dynamic = source.dynamic; - - object.doubleSided = source.doubleSided; - object.flipSided = source.flipSided; - - object.renderDepth = source.renderDepth; - - object.rotationAutoUpdate = source.rotationAutoUpdate; - - object.matrix.copy( source.matrix ); - object.matrixWorld.copy( source.matrixWorld ); - object.matrixRotationWorld.copy( source.matrixRotationWorld ); - - object.matrixAutoUpdate = source.matrixAutoUpdate; - object.matrixWorldNeedsUpdate = source.matrixWorldNeedsUpdate; - - object.quaternion.copy( source.quaternion ); - object.useQuaternion = source.useQuaternion; - - object.boundRadius = source.boundRadius; - object.boundRadiusScale = source.boundRadiusScale; - - object.visible = source.visible; - - object.castShadow = source.castShadow; - object.receiveShadow = source.receiveShadow; - - object.frustumCulled = source.frustumCulled; - - // children - - for ( var i = 0; i < source.children.length; i ++ ) { - - var child = THREE.SceneUtils.cloneObject( source.children[ i ] ); - object.children[ i ] = child; - - child.parent = object; - - } - - // LODs need to be patched separately to use cloned children - - if ( source instanceof THREE.LOD ) { - - for ( var i = 0; i < source.LODs.length; i ++ ) { - - var lod = source.LODs[ i ]; - object.LODs[ i ] = { visibleAtDistance: lod.visibleAtDistance, object3D: object.children[ i ] }; - - } - - } - - return object; - - }, - - detach : function ( child, parent, scene ) { - - child.applyMatrix( parent.matrixWorld ); - parent.remove( child ); - scene.add( child ); - - }, - - attach: function ( child, scene, parent ) { - - var matrixWorldInverse = new THREE.Matrix4(); - matrixWorldInverse.getInverse( parent.matrixWorld ); - child.applyMatrix( matrixWorldInverse ); - - scene.remove( child ); - parent.add( child ); - - } - -}; -/** - * @author alteredq / http://alteredqualia.com/ - * @author mr.doob / http://mrdoob.com/ - * - * ShaderUtils currently contains: - * - * fresnel - * normal - * cube - * - */ - -if ( THREE.WebGLRenderer ) { - -THREE.ShaderUtils = { - - lib: { - - /* ------------------------------------------------------------------------- - // Fresnel shader - // - based on Nvidia Cg tutorial - ------------------------------------------------------------------------- */ - - 'fresnel': { - - uniforms: { - - "mRefractionRatio": { type: "f", value: 1.02 }, - "mFresnelBias": { type: "f", value: 0.1 }, - "mFresnelPower": { type: "f", value: 2.0 }, - "mFresnelScale": { type: "f", value: 1.0 }, - "tCube": { type: "t", value: 1, texture: null } - - }, - - fragmentShader: [ - - "uniform samplerCube tCube;", - - "varying vec3 vReflect;", - "varying vec3 vRefract[3];", - "varying float vReflectionFactor;", - - "void main() {", - - "vec4 reflectedColor = textureCube( tCube, vec3( -vReflect.x, vReflect.yz ) );", - "vec4 refractedColor = vec4( 1.0, 1.0, 1.0, 1.0 );", - - "refractedColor.r = textureCube( tCube, vec3( -vRefract[0].x, vRefract[0].yz ) ).r;", - "refractedColor.g = textureCube( tCube, vec3( -vRefract[1].x, vRefract[1].yz ) ).g;", - "refractedColor.b = textureCube( tCube, vec3( -vRefract[2].x, vRefract[2].yz ) ).b;", - "refractedColor.a = 1.0;", - - "gl_FragColor = mix( refractedColor, reflectedColor, clamp( vReflectionFactor, 0.0, 1.0 ) );", - - "}" - - ].join("\n"), - - vertexShader: [ - - "uniform float mRefractionRatio;", - "uniform float mFresnelBias;", - "uniform float mFresnelScale;", - "uniform float mFresnelPower;", - - "varying vec3 vReflect;", - "varying vec3 vRefract[3];", - "varying float vReflectionFactor;", - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - "vec4 mPosition = objectMatrix * vec4( position, 1.0 );", - - "vec3 nWorld = normalize ( mat3( objectMatrix[0].xyz, objectMatrix[1].xyz, objectMatrix[2].xyz ) * normal );", - - "vec3 I = mPosition.xyz - cameraPosition;", - - "vReflect = reflect( I, nWorld );", - "vRefract[0] = refract( normalize( I ), nWorld, mRefractionRatio );", - "vRefract[1] = refract( normalize( I ), nWorld, mRefractionRatio * 0.99 );", - "vRefract[2] = refract( normalize( I ), nWorld, mRefractionRatio * 0.98 );", - "vReflectionFactor = mFresnelBias + mFresnelScale * pow( 1.0 + dot( normalize( I ), nWorld ), mFresnelPower );", - - "gl_Position = projectionMatrix * mvPosition;", - - "}" - - ].join("\n") - - }, - - /* ------------------------------------------------------------------------- - // Normal map shader - // - Blinn-Phong - // - normal + diffuse + specular + AO + displacement + reflection + shadow maps - // - point and directional lights (use with "lights: true" material option) - ------------------------------------------------------------------------- */ - - 'normal' : { - - uniforms: THREE.UniformsUtils.merge( [ - - THREE.UniformsLib[ "fog" ], - THREE.UniformsLib[ "lights" ], - THREE.UniformsLib[ "shadowmap" ], - - { - - "enableAO" : { type: "i", value: 0 }, - "enableDiffuse" : { type: "i", value: 0 }, - "enableSpecular" : { type: "i", value: 0 }, - "enableReflection": { type: "i", value: 0 }, - - "tDiffuse" : { type: "t", value: 0, texture: null }, - "tCube" : { type: "t", value: 1, texture: null }, - "tNormal" : { type: "t", value: 2, texture: null }, - "tSpecular" : { type: "t", value: 3, texture: null }, - "tAO" : { type: "t", value: 4, texture: null }, - "tDisplacement": { type: "t", value: 5, texture: null }, - - "uNormalScale": { type: "f", value: 1.0 }, - - "uDisplacementBias": { type: "f", value: 0.0 }, - "uDisplacementScale": { type: "f", value: 1.0 }, - - "uDiffuseColor": { type: "c", value: new THREE.Color( 0xffffff ) }, - "uSpecularColor": { type: "c", value: new THREE.Color( 0x111111 ) }, - "uAmbientColor": { type: "c", value: new THREE.Color( 0xffffff ) }, - "uShininess": { type: "f", value: 30 }, - "uOpacity": { type: "f", value: 1 }, - - "uReflectivity": { type: "f", value: 0.5 }, - - "uOffset" : { type: "v2", value: new THREE.Vector2( 0, 0 ) }, - "uRepeat" : { type: "v2", value: new THREE.Vector2( 1, 1 ) }, - - "wrapRGB" : { type: "v3", value: new THREE.Vector3( 1, 1, 1 ) } - - } - - ] ), - - fragmentShader: [ - - "uniform vec3 uAmbientColor;", - "uniform vec3 uDiffuseColor;", - "uniform vec3 uSpecularColor;", - "uniform float uShininess;", - "uniform float uOpacity;", - - "uniform bool enableDiffuse;", - "uniform bool enableSpecular;", - "uniform bool enableAO;", - "uniform bool enableReflection;", - - "uniform sampler2D tDiffuse;", - "uniform sampler2D tNormal;", - "uniform sampler2D tSpecular;", - "uniform sampler2D tAO;", - - "uniform samplerCube tCube;", - - "uniform float uNormalScale;", - "uniform float uReflectivity;", - - "varying vec3 vTangent;", - "varying vec3 vBinormal;", - "varying vec3 vNormal;", - "varying vec2 vUv;", - - "uniform vec3 ambientLightColor;", - - "#if MAX_DIR_LIGHTS > 0", - "uniform vec3 directionalLightColor[ MAX_DIR_LIGHTS ];", - "uniform vec3 directionalLightDirection[ MAX_DIR_LIGHTS ];", - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - "uniform vec3 pointLightColor[ MAX_POINT_LIGHTS ];", - "varying vec4 vPointLight[ MAX_POINT_LIGHTS ];", - "#endif", - - "#ifdef WRAP_AROUND", - "uniform vec3 wrapRGB;", - "#endif", - - "varying vec3 vViewPosition;", - - THREE.ShaderChunk[ "shadowmap_pars_fragment" ], - THREE.ShaderChunk[ "fog_pars_fragment" ], - - "void main() {", - - "gl_FragColor = vec4( vec3( 1.0 ), uOpacity );", - - "vec3 specularTex = vec3( 1.0 );", - - "vec3 normalTex = texture2D( tNormal, vUv ).xyz * 2.0 - 1.0;", - "normalTex.xy *= uNormalScale;", - "normalTex = normalize( normalTex );", - - "if( enableDiffuse ) {", - - "#ifdef GAMMA_INPUT", - - "vec4 texelColor = texture2D( tDiffuse, vUv );", - "texelColor.xyz *= texelColor.xyz;", - - "gl_FragColor = gl_FragColor * texelColor;", - - "#else", - - "gl_FragColor = gl_FragColor * texture2D( tDiffuse, vUv );", - - "#endif", - - "}", - - "if( enableAO ) {", - - "#ifdef GAMMA_INPUT", - - "vec4 aoColor = texture2D( tAO, vUv );", - "aoColor.xyz *= aoColor.xyz;", - - "gl_FragColor.xyz = gl_FragColor.xyz * aoColor.xyz;", - - "#else", - - "gl_FragColor.xyz = gl_FragColor.xyz * texture2D( tAO, vUv ).xyz;", - - "#endif", - - "}", - - "if( enableSpecular )", - "specularTex = texture2D( tSpecular, vUv ).xyz;", - - "mat3 tsb = mat3( normalize( vTangent ), normalize( vBinormal ), normalize( vNormal ) );", - "vec3 finalNormal = tsb * normalTex;", - - "vec3 normal = normalize( finalNormal );", - "vec3 viewPosition = normalize( vViewPosition );", - - // point lights - - "#if MAX_POINT_LIGHTS > 0", - - "vec3 pointDiffuse = vec3( 0.0 );", - "vec3 pointSpecular = vec3( 0.0 );", - - "for ( int i = 0; i < MAX_POINT_LIGHTS; i ++ ) {", - - "vec3 pointVector = normalize( vPointLight[ i ].xyz );", - "float pointDistance = vPointLight[ i ].w;", - - // diffuse - - "#ifdef WRAP_AROUND", - - "float pointDiffuseWeightFull = max( dot( normal, pointVector ), 0.0 );", - "float pointDiffuseWeightHalf = max( 0.5 * dot( normal, pointVector ) + 0.5, 0.0 );", - - "vec3 pointDiffuseWeight = mix( vec3 ( pointDiffuseWeightFull ), vec3( pointDiffuseWeightHalf ), wrapRGB );", - - "#else", - - "float pointDiffuseWeight = max( dot( normal, pointVector ), 0.0 );", - - "#endif", - - "pointDiffuse += pointDistance * pointLightColor[ i ] * uDiffuseColor * pointDiffuseWeight;", - - // specular - - "vec3 pointHalfVector = normalize( pointVector + viewPosition );", - "float pointDotNormalHalf = max( dot( normal, pointHalfVector ), 0.0 );", - "float pointSpecularWeight = specularTex.r * max( pow( pointDotNormalHalf, uShininess ), 0.0 );", - - "#ifdef PHYSICALLY_BASED_SHADING", - - // 2.0 => 2.0001 is hack to work around ANGLE bug - - "float specularNormalization = ( uShininess + 2.0001 ) / 8.0;", - - "vec3 schlick = uSpecularColor + vec3( 1.0 - uSpecularColor ) * pow( 1.0 - dot( pointVector, pointHalfVector ), 5.0 );", - "pointSpecular += schlick * pointLightColor[ i ] * pointSpecularWeight * pointDiffuseWeight * pointDistance * specularNormalization;", - - "#else", - - "pointSpecular += pointDistance * pointLightColor[ i ] * uSpecularColor * pointSpecularWeight * pointDiffuseWeight;", - - "#endif", - - "}", - - "#endif", - - // directional lights - - "#if MAX_DIR_LIGHTS > 0", - - "vec3 dirDiffuse = vec3( 0.0 );", - "vec3 dirSpecular = vec3( 0.0 );", - - "for( int i = 0; i < MAX_DIR_LIGHTS; i++ ) {", - - "vec4 lDirection = viewMatrix * vec4( directionalLightDirection[ i ], 0.0 );", - "vec3 dirVector = normalize( lDirection.xyz );", - - // diffuse - - "#ifdef WRAP_AROUND", - - "float directionalLightWeightingFull = max( dot( normal, dirVector ), 0.0 );", - "float directionalLightWeightingHalf = max( 0.5 * dot( normal, dirVector ) + 0.5, 0.0 );", - - "vec3 dirDiffuseWeight = mix( vec3( directionalLightWeightingFull ), vec3( directionalLightWeightingHalf ), wrapRGB );", - - "#else", - - "float dirDiffuseWeight = max( dot( normal, dirVector ), 0.0 );", - - "#endif", - - "dirDiffuse += directionalLightColor[ i ] * uDiffuseColor * dirDiffuseWeight;", - - // specular - - "vec3 dirHalfVector = normalize( dirVector + viewPosition );", - "float dirDotNormalHalf = max( dot( normal, dirHalfVector ), 0.0 );", - "float dirSpecularWeight = specularTex.r * max( pow( dirDotNormalHalf, uShininess ), 0.0 );", - - "#ifdef PHYSICALLY_BASED_SHADING", - - // 2.0 => 2.0001 is hack to work around ANGLE bug - - "float specularNormalization = ( uShininess + 2.0001 ) / 8.0;", - - "vec3 schlick = uSpecularColor + vec3( 1.0 - uSpecularColor ) * pow( 1.0 - dot( dirVector, dirHalfVector ), 5.0 );", - "dirSpecular += schlick * directionalLightColor[ i ] * dirSpecularWeight * dirDiffuseWeight * specularNormalization;", - - "#else", - - "dirSpecular += directionalLightColor[ i ] * uSpecularColor * dirSpecularWeight * dirDiffuseWeight;", - - "#endif", - - "}", - - "#endif", - - // all lights contribution summation - - "vec3 totalDiffuse = vec3( 0.0 );", - "vec3 totalSpecular = vec3( 0.0 );", - - "#if MAX_DIR_LIGHTS > 0", - - "totalDiffuse += dirDiffuse;", - "totalSpecular += dirSpecular;", - - "#endif", - - "#if MAX_POINT_LIGHTS > 0", - - "totalDiffuse += pointDiffuse;", - "totalSpecular += pointSpecular;", - - "#endif", - - "gl_FragColor.xyz = gl_FragColor.xyz * ( totalDiffuse + ambientLightColor * uAmbientColor) + totalSpecular;", - - "if ( enableReflection ) {", - - "vec3 wPos = cameraPosition - vViewPosition;", - "vec3 vReflect = reflect( normalize( wPos ), normal );", - - "vec4 cubeColor = textureCube( tCube, vec3( -vReflect.x, vReflect.yz ) );", - - "#ifdef GAMMA_INPUT", - - "cubeColor.xyz *= cubeColor.xyz;", - - "#endif", - - "gl_FragColor.xyz = mix( gl_FragColor.xyz, cubeColor.xyz, specularTex.r * uReflectivity );", - - "}", - - THREE.ShaderChunk[ "shadowmap_fragment" ], - THREE.ShaderChunk[ "linear_to_gamma_fragment" ], - THREE.ShaderChunk[ "fog_fragment" ], - - "}" - - ].join("\n"), - - vertexShader: [ - - "attribute vec4 tangent;", - - "uniform vec2 uOffset;", - "uniform vec2 uRepeat;", - - "#ifdef VERTEX_TEXTURES", - - "uniform sampler2D tDisplacement;", - "uniform float uDisplacementScale;", - "uniform float uDisplacementBias;", - - "#endif", - - "varying vec3 vTangent;", - "varying vec3 vBinormal;", - "varying vec3 vNormal;", - "varying vec2 vUv;", - - "#if MAX_POINT_LIGHTS > 0", - - "uniform vec3 pointLightPosition[ MAX_POINT_LIGHTS ];", - "uniform float pointLightDistance[ MAX_POINT_LIGHTS ];", - - "varying vec4 vPointLight[ MAX_POINT_LIGHTS ];", - - "#endif", - - "varying vec3 vViewPosition;", - - THREE.ShaderChunk[ "shadowmap_pars_vertex" ], - - "void main() {", - - "vec4 mvPosition = modelViewMatrix * vec4( position, 1.0 );", - - "vViewPosition = -mvPosition.xyz;", - - // normal, tangent and binormal vectors - - "vNormal = normalMatrix * normal;", - "vTangent = normalMatrix * tangent.xyz;", - "vBinormal = cross( vNormal, vTangent ) * tangent.w;", - - "vUv = uv * uRepeat + uOffset;", - - // point lights - - "#if MAX_POINT_LIGHTS > 0", - - "for( int i = 0; i < MAX_POINT_LIGHTS; i++ ) {", - - "vec4 lPosition = viewMatrix * vec4( pointLightPosition[ i ], 1.0 );", - "vec3 lVector = lPosition.xyz - mvPosition.xyz;", - - "float lDistance = 1.0;", - "if ( pointLightDistance[ i ] > 0.0 )", - "lDistance = 1.0 - min( ( length( lVector ) / pointLightDistance[ i ] ), 1.0 );", - - "lVector = normalize( lVector );", - - "vPointLight[ i ] = vec4( lVector, lDistance );", - - "}", - - "#endif", - - // displacement mapping - - "#ifdef VERTEX_TEXTURES", - - "vec3 dv = texture2D( tDisplacement, uv ).xyz;", - "float df = uDisplacementScale * dv.x + uDisplacementBias;", - "vec4 displacedPosition = vec4( normalize( vNormal.xyz ) * df, 0.0 ) + mvPosition;", - "gl_Position = projectionMatrix * displacedPosition;", - - "#else", - - "gl_Position = projectionMatrix * mvPosition;", - - "#endif", - - THREE.ShaderChunk[ "shadowmap_vertex" ], - - "}" - - ].join("\n") - - }, - - /* ------------------------------------------------------------------------- - // Cube map shader - ------------------------------------------------------------------------- */ - - 'cube': { - - uniforms: { "tCube": { type: "t", value: 1, texture: null }, - "tFlip": { type: "f", value: -1 } }, - - vertexShader: [ - - "varying vec3 vViewPosition;", - - "void main() {", - - "vec4 mPosition = objectMatrix * vec4( position, 1.0 );", - "vViewPosition = cameraPosition - mPosition.xyz;", - - "gl_Position = projectionMatrix * modelViewMatrix * vec4( position, 1.0 );", - - "}" - - ].join("\n"), - - fragmentShader: [ - - "uniform samplerCube tCube;", - "uniform float tFlip;", - - "varying vec3 vViewPosition;", - - "void main() {", - - "vec3 wPos = cameraPosition - vViewPosition;", - "gl_FragColor = textureCube( tCube, vec3( tFlip * wPos.x, wPos.yz ) );", - - "}" - - ].join("\n") - - } - - } - -}; - -};/** - * @author alteredq / http://alteredqualia.com/ - */ - -THREE.BufferGeometry = function () { - - this.id = THREE.GeometryCount ++; - - // GL buffers - - this.vertexIndexBuffer = null; - this.vertexPositionBuffer = null; - this.vertexNormalBuffer = null; - this.vertexUvBuffer = null; - this.vertexColorBuffer = null; - - // typed arrays (kept only if dynamic flag is set) - - this.vertexIndexArray = null; - this.vertexPositionArray = null; - this.vertexNormalArray = null; - this.vertexUvArray = null; - this.vertexColorArray = null; - - this.dynamic = false; - - // boundings - - this.boundingBox = null; - this.boundingSphere = null; - - // for compatibility - - this.morphTargets = []; - -}; - -THREE.BufferGeometry.prototype = { - - constructor : THREE.BufferGeometry, - - // for compatibility - - computeBoundingBox: function () { - - }, - - // for compatibility - - computeBoundingSphere: function () { - - } - - -}; - -/** - * @author mr.doob / http://mrdoob.com/ - * based on http://papervision3d.googlecode.com/svn/trunk/as3/trunk/src/org/papervision3d/objects/primitives/Cube.as - */ - -THREE.CubeGeometry = function ( width, height, depth, segmentsWidth, segmentsHeight, segmentsDepth, materials, sides ) { - - THREE.Geometry.call( this ); - - var scope = this, - width_half = width / 2, - height_half = height / 2, - depth_half = depth / 2; - - var mpx, mpy, mpz, mnx, mny, mnz; - - if ( materials !== undefined ) { - - if ( materials instanceof Array ) { - - this.materials = materials; - - } else { - - this.materials = []; - - for ( var i = 0; i < 6; i ++ ) { - - this.materials.push( materials ); - - } - - } - - mpx = 0; mnx = 1; mpy = 2; mny = 3; mpz = 4; mnz = 5; - - } else { - - this.materials = []; - - } - - this.sides = { px: true, nx: true, py: true, ny: true, pz: true, nz: true }; - - if ( sides != undefined ) { - - for ( var s in sides ) { - - if ( this.sides[ s ] !== undefined ) { - - this.sides[ s ] = sides[ s ]; - - } - - } - - } - - this.sides.px && buildPlane( 'z', 'y', - 1, - 1, depth, height, width_half, mpx ); // px - this.sides.nx && buildPlane( 'z', 'y', 1, - 1, depth, height, - width_half, mnx ); // nx - this.sides.py && buildPlane( 'x', 'z', 1, 1, width, depth, height_half, mpy ); // py - this.sides.ny && buildPlane( 'x', 'z', 1, - 1, width, depth, - height_half, mny ); // ny - this.sides.pz && buildPlane( 'x', 'y', 1, - 1, width, height, depth_half, mpz ); // pz - this.sides.nz && buildPlane( 'x', 'y', - 1, - 1, width, height, - depth_half, mnz ); // nz - - function buildPlane( u, v, udir, vdir, width, height, depth, material ) { - - var w, ix, iy, - gridX = segmentsWidth || 1, - gridY = segmentsHeight || 1, - width_half = width / 2, - height_half = height / 2, - offset = scope.vertices.length; - - if ( ( u === 'x' && v === 'y' ) || ( u === 'y' && v === 'x' ) ) { - - w = 'z'; - - } else if ( ( u === 'x' && v === 'z' ) || ( u === 'z' && v === 'x' ) ) { - - w = 'y'; - gridY = segmentsDepth || 1; - - } else if ( ( u === 'z' && v === 'y' ) || ( u === 'y' && v === 'z' ) ) { - - w = 'x'; - gridX = segmentsDepth || 1; - - } - - var gridX1 = gridX + 1, - gridY1 = gridY + 1, - segment_width = width / gridX, - segment_height = height / gridY, - normal = new THREE.Vector3(); - - normal[ w ] = depth > 0 ? 1 : - 1; - - for ( iy = 0; iy < gridY1; iy ++ ) { - - for ( ix = 0; ix < gridX1; ix ++ ) { - - var vector = new THREE.Vector3(); - vector[ u ] = ( ix * segment_width - width_half ) * udir; - vector[ v ] = ( iy * segment_height - height_half ) * vdir; - vector[ w ] = depth; - - scope.vertices.push( vector ); - - } - - } - - for ( iy = 0; iy < gridY; iy++ ) { - - for ( ix = 0; ix < gridX; ix++ ) { - - var a = ix + gridX1 * iy; - var b = ix + gridX1 * ( iy + 1 ); - var c = ( ix + 1 ) + gridX1 * ( iy + 1 ); - var d = ( ix + 1 ) + gridX1 * iy; - - var face = new THREE.Face4( a + offset, b + offset, c + offset, d + offset ); - face.normal.copy( normal ); - face.vertexNormals.push( normal.clone(), normal.clone(), normal.clone(), normal.clone() ); - face.materialIndex = material; - - scope.faces.push( face ); - scope.faceVertexUvs[ 0 ].push( [ - new THREE.UV( ix / gridX, iy / gridY ), - new THREE.UV( ix / gridX, ( iy + 1 ) / gridY ), - new THREE.UV( ( ix + 1 ) / gridX, ( iy + 1 ) / gridY ), - new THREE.UV( ( ix + 1 ) / gridX, iy / gridY ) - ] ); - - } - - } - - } - - this.computeCentroids(); - this.mergeVertices(); - -}; - -THREE.CubeGeometry.prototype = new THREE.Geometry(); -THREE.CubeGeometry.prototype.constructor = THREE.CubeGeometry; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.CylinderGeometry = function ( radiusTop, radiusBottom, height, segmentsRadius, segmentsHeight, openEnded ) { - - THREE.Geometry.call( this ); - - radiusTop = radiusTop !== undefined ? radiusTop : 20; - radiusBottom = radiusBottom !== undefined ? radiusBottom : 20; - height = height !== undefined ? height : 100; - - var heightHalf = height / 2; - var segmentsX = segmentsRadius || 8; - var segmentsY = segmentsHeight || 1; - - var x, y, vertices = [], uvs = []; - - for ( y = 0; y <= segmentsY; y ++ ) { - - var verticesRow = []; - var uvsRow = []; - - var v = y / segmentsY; - var radius = v * ( radiusBottom - radiusTop ) + radiusTop; - - for ( x = 0; x <= segmentsX; x ++ ) { - - var u = x / segmentsX; - - var vertex = new THREE.Vector3(); - vertex.x = radius * Math.sin( u * Math.PI * 2 ); - vertex.y = - v * height + heightHalf; - vertex.z = radius * Math.cos( u * Math.PI * 2 ); - - this.vertices.push( vertex ); - - verticesRow.push( this.vertices.length - 1 ); - uvsRow.push( new THREE.UV( u, v ) ); - - } - - vertices.push( verticesRow ); - uvs.push( uvsRow ); - - } - - var tanTheta = ( radiusBottom - radiusTop ) / height; - var na, nb; - - for ( x = 0; x < segmentsX; x ++ ) { - - if ( radiusTop !== 0 ) { - - na = this.vertices[ vertices[ 0 ][ x ] ].clone(); - nb = this.vertices[ vertices[ 0 ][ x + 1 ] ].clone(); - - } else { - - na = this.vertices[ vertices[ 1 ][ x ] ].clone(); - nb = this.vertices[ vertices[ 1 ][ x + 1 ] ].clone(); - - } - - na.setY( Math.sqrt( na.x * na.x + na.z * na.z ) * tanTheta ).normalize(); - nb.setY( Math.sqrt( nb.x * nb.x + nb.z * nb.z ) * tanTheta ).normalize(); - - for ( y = 0; y < segmentsY; y ++ ) { - - var v1 = vertices[ y ][ x ]; - var v2 = vertices[ y + 1 ][ x ]; - var v3 = vertices[ y + 1 ][ x + 1 ]; - var v4 = vertices[ y ][ x + 1 ]; - - var n1 = na.clone(); - var n2 = na.clone(); - var n3 = nb.clone(); - var n4 = nb.clone(); - - var uv1 = uvs[ y ][ x ].clone(); - var uv2 = uvs[ y + 1 ][ x ].clone(); - var uv3 = uvs[ y + 1 ][ x + 1 ].clone(); - var uv4 = uvs[ y ][ x + 1 ].clone(); - - this.faces.push( new THREE.Face4( v1, v2, v3, v4, [ n1, n2, n3, n4 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv2, uv3, uv4 ] ); - - } - - } - - // top cap - - if ( !openEnded && radiusTop > 0 ) { - - this.vertices.push( new THREE.Vector3( 0, heightHalf, 0 ) ); - - for ( x = 0; x < segmentsX; x ++ ) { - - var v1 = vertices[ 0 ][ x ]; - var v2 = vertices[ 0 ][ x + 1 ]; - var v3 = this.vertices.length - 1; - - var n1 = new THREE.Vector3( 0, 1, 0 ); - var n2 = new THREE.Vector3( 0, 1, 0 ); - var n3 = new THREE.Vector3( 0, 1, 0 ); - - var uv1 = uvs[ 0 ][ x ].clone(); - var uv2 = uvs[ 0 ][ x + 1 ].clone(); - var uv3 = new THREE.UV( uv2.u, 0 ); - - this.faces.push( new THREE.Face3( v1, v2, v3, [ n1, n2, n3 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv2, uv3 ] ); - - } - - } - - // bottom cap - - if ( !openEnded && radiusBottom > 0 ) { - - this.vertices.push( new THREE.Vector3( 0, - heightHalf, 0 ) ); - - for ( x = 0; x < segmentsX; x ++ ) { - - var v1 = vertices[ y ][ x + 1 ]; - var v2 = vertices[ y ][ x ]; - var v3 = this.vertices.length - 1; - - var n1 = new THREE.Vector3( 0, - 1, 0 ); - var n2 = new THREE.Vector3( 0, - 1, 0 ); - var n3 = new THREE.Vector3( 0, - 1, 0 ); - - var uv1 = uvs[ y ][ x + 1 ].clone(); - var uv2 = uvs[ y ][ x ].clone(); - var uv3 = new THREE.UV( uv2.u, 1 ); - - this.faces.push( new THREE.Face3( v1, v2, v3, [ n1, n2, n3 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv2, uv3 ] ); - - } - - } - - this.computeCentroids(); - this.computeFaceNormals(); - -} -THREE.CylinderGeometry.prototype = new THREE.Geometry(); -THREE.CylinderGeometry.prototype.constructor = THREE.CylinderGeometry; -/** - * @author mr.doob / http://mrdoob.com/ - * based on http://papervision3d.googlecode.com/svn/trunk/as3/trunk/src/org/papervision3d/objects/primitives/Plane.as - */ - -THREE.PlaneGeometry = function ( width, depth, segmentsWidth, segmentsDepth ) { - - THREE.Geometry.call( this ); - - var ix, iz, - width_half = width / 2, - depth_half = depth / 2, - gridX = segmentsWidth || 1, - gridZ = segmentsDepth || 1, - gridX1 = gridX + 1, - gridZ1 = gridZ + 1, - segment_width = width / gridX, - segment_depth = depth / gridZ, - normal = new THREE.Vector3( 0, 1, 0 ); - - for ( iz = 0; iz < gridZ1; iz ++ ) { - - for ( ix = 0; ix < gridX1; ix ++ ) { - - var x = ix * segment_width - width_half; - var z = iz * segment_depth - depth_half; - - this.vertices.push( new THREE.Vector3( x, 0, z ) ); - - } - - } - - for ( iz = 0; iz < gridZ; iz ++ ) { - - for ( ix = 0; ix < gridX; ix ++ ) { - - var a = ix + gridX1 * iz; - var b = ix + gridX1 * ( iz + 1 ); - var c = ( ix + 1 ) + gridX1 * ( iz + 1 ); - var d = ( ix + 1 ) + gridX1 * iz; - - var face = new THREE.Face4( a, b, c, d ); - face.normal.copy( normal ); - face.vertexNormals.push( normal.clone(), normal.clone(), normal.clone(), normal.clone() ); - - this.faces.push( face ); - this.faceVertexUvs[ 0 ].push( [ - new THREE.UV( ix / gridX, iz / gridZ ), - new THREE.UV( ix / gridX, ( iz + 1 ) / gridZ ), - new THREE.UV( ( ix + 1 ) / gridX, ( iz + 1 ) / gridZ ), - new THREE.UV( ( ix + 1 ) / gridX, iz / gridZ ) - ] ); - - } - - } - - this.computeCentroids(); - -}; - -THREE.PlaneGeometry.prototype = new THREE.Geometry(); -THREE.PlaneGeometry.prototype.constructor = THREE.PlaneGeometry; -/** - * @author mr.doob / http://mrdoob.com/ - */ - -THREE.SphereGeometry = function ( radius, segmentsWidth, segmentsHeight, phiStart, phiLength, thetaStart, thetaLength ) { - - THREE.Geometry.call( this ); - - radius = radius || 50; - - phiStart = phiStart !== undefined ? phiStart : 0; - phiLength = phiLength !== undefined ? phiLength : Math.PI * 2; - - thetaStart = thetaStart !== undefined ? thetaStart : 0; - thetaLength = thetaLength !== undefined ? thetaLength : Math.PI; - - var segmentsX = Math.max( 3, Math.floor( segmentsWidth ) || 8 ); - var segmentsY = Math.max( 2, Math.floor( segmentsHeight ) || 6 ); - - var x, y, vertices = [], uvs = []; - - for ( y = 0; y <= segmentsY; y ++ ) { - - var verticesRow = []; - var uvsRow = []; - - for ( x = 0; x <= segmentsX; x ++ ) { - - var u = x / segmentsX; - var v = y / segmentsY; - - var vertex = new THREE.Vector3(); - vertex.x = - radius * Math.cos( phiStart + u * phiLength ) * Math.sin( thetaStart + v * thetaLength ); - vertex.y = radius * Math.cos( thetaStart + v * thetaLength ); - vertex.z = radius * Math.sin( phiStart + u * phiLength ) * Math.sin( thetaStart + v * thetaLength ); - - this.vertices.push( vertex ); - - verticesRow.push( this.vertices.length - 1 ); - uvsRow.push( new THREE.UV( u, v ) ); - - } - - vertices.push( verticesRow ); - uvs.push( uvsRow ); - - } - - for ( y = 0; y < segmentsY; y ++ ) { - - for ( x = 0; x < segmentsX; x ++ ) { - - var v1 = vertices[ y ][ x + 1 ]; - var v2 = vertices[ y ][ x ]; - var v3 = vertices[ y + 1 ][ x ]; - var v4 = vertices[ y + 1 ][ x + 1 ]; - - var n1 = this.vertices[ v1 ].clone().normalize(); - var n2 = this.vertices[ v2 ].clone().normalize(); - var n3 = this.vertices[ v3 ].clone().normalize(); - var n4 = this.vertices[ v4 ].clone().normalize(); - - var uv1 = uvs[ y ][ x + 1 ].clone(); - var uv2 = uvs[ y ][ x ].clone(); - var uv3 = uvs[ y + 1 ][ x ].clone(); - var uv4 = uvs[ y + 1 ][ x + 1 ].clone(); - - if ( Math.abs( this.vertices[ v1 ].y ) == radius ) { - - this.faces.push( new THREE.Face3( v1, v3, v4, [ n1, n3, n4 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv3, uv4 ] ); - - } else if ( Math.abs( this.vertices[ v3 ].y ) == radius ) { - - this.faces.push( new THREE.Face3( v1, v2, v3, [ n1, n2, n3 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv2, uv3 ] ); - - } else { - - this.faces.push( new THREE.Face4( v1, v2, v3, v4, [ n1, n2, n3, n4 ] ) ); - this.faceVertexUvs[ 0 ].push( [ uv1, uv2, uv3, uv4 ] ); - - } - - } - - } - - this.computeCentroids(); - this.computeFaceNormals(); - - this.boundingSphere = { radius: radius }; - -}; - -THREE.SphereGeometry.prototype = new THREE.Geometry(); -THREE.SphereGeometry.prototype.constructor = THREE.SphereGeometry; -/** - * @author clockworkgeek / https://github.com/clockworkgeek - * @author timothypratley / https://github.com/timothypratley - */ - -THREE.PolyhedronGeometry = function ( vertices, faces, radius, detail ) { - - THREE.Geometry.call( this ); - - radius = radius || 1; - detail = detail || 0; - - var that = this; - - for ( var i = 0, l = vertices.length; i < l; i ++ ) { - - prepare( new THREE.Vector3( vertices[ i ][ 0 ], vertices[ i ][ 1 ], vertices[ i ][ 2 ] ) ); - - } - - var midpoints = [], p = this.vertices; - - for ( var i = 0, l = faces.length; i < l; i ++ ) { - - make( p[ faces[ i ][ 0 ] ], p[ faces[ i ][ 1 ] ], p[ faces[ i ][ 2 ] ], detail ); - - } - - this.mergeVertices(); - - // Apply radius - - for ( var i = 0, l = this.vertices.length; i < l; i ++ ) { - - this.vertices[ i ].multiplyScalar( radius ); - - } - - /** - * Project vector onto sphere's surface - */ - function prepare( vector ) { - - var vertex = vector.normalize().clone(); - vertex.index = that.vertices.push( vertex ) - 1; - - // Texture coords are equivalent to map coords, calculate angle and convert to fraction of a circle. - var u = azimuth( vector ) / 2 / Math.PI + 0.5; - var v = inclination( vector ) / Math.PI + 0.5; - vertex.uv = new THREE.UV( u, v ); - - return vertex; - - } - - /** - * Approximate a curved face with recursively sub-divided triangles. - */ - function make( v1, v2, v3, detail ) { - - if ( detail < 1 ) { - - var face = new THREE.Face3( v1.index, v2.index, v3.index, [ v1.clone(), v2.clone(), v3.clone() ] ); - face.centroid.addSelf( v1 ).addSelf( v2 ).addSelf( v3 ).divideScalar( 3 ); - face.normal = face.centroid.clone().normalize(); - that.faces.push( face ); - - var azi = azimuth( face.centroid ); - that.faceVertexUvs[ 0 ].push( [ - correctUV( v1.uv, v1, azi ), - correctUV( v2.uv, v2, azi ), - correctUV( v3.uv, v3, azi ) - ] ); - - } - else { - - detail -= 1; - // split triangle into 4 smaller triangles - make( v1, midpoint( v1, v2 ), midpoint( v1, v3 ), detail ); // top quadrant - make( midpoint( v1, v2 ), v2, midpoint( v2, v3 ), detail ); // left quadrant - make( midpoint( v1, v3 ), midpoint( v2, v3 ), v3, detail ); // right quadrant - make( midpoint( v1, v2 ), midpoint( v2, v3 ), midpoint( v1, v3 ), detail ); // center quadrant - - } - - } - - function midpoint( v1, v2 ) { - - if ( !midpoints[ v1.index ] ) midpoints[ v1.index ] = []; - if ( !midpoints[ v2.index ] ) midpoints[ v2.index ] = []; - var mid = midpoints[ v1.index ][ v2.index ]; - if ( mid === undefined ) { - // generate mean point and project to surface with prepare() - midpoints[ v1.index ][ v2.index ] = midpoints[ v2.index ][ v1.index ] = mid = prepare( - new THREE.Vector3().add( v1, v2 ).divideScalar( 2 ) - ); - } - return mid; - - } - - /** - * Angle around the Y axis, counter-clockwise when looking from above. - */ - function azimuth( vector ) { - - return Math.atan2( vector.z, -vector.x ); - - } - - /** - * Angle above the XZ plane. - */ - function inclination( vector ) { - - return Math.atan2( -vector.y, Math.sqrt( ( vector.x * vector.x ) + ( vector.z * vector.z ) ) ); - - } - - /** - * Texture fixing helper. Spheres have some odd behaviours. - */ - function correctUV( uv, vector, azimuth ) { - - if ( (azimuth < 0) && (uv.u === 1) ) uv = new THREE.UV( uv.u - 1, uv.v ); - if ( (vector.x === 0) && (vector.z === 0) ) uv = new THREE.UV( azimuth / 2 / Math.PI + 0.5, uv.v ); - return uv; - - } - - this.computeCentroids(); - - this.boundingSphere = { radius: radius }; - -}; - -THREE.PolyhedronGeometry.prototype = new THREE.Geometry(); -THREE.PolyhedronGeometry.prototype.constructor = THREE.PolyhedronGeometry; -/** - * @author timothypratley / https://github.com/timothypratley - */ - -THREE.IcosahedronGeometry = function ( radius, detail ) { - - var t = ( 1 + Math.sqrt( 5 ) ) / 2; - - var vertices = [ - [ -1, t, 0 ], [ 1, t, 0 ], [ -1, -t, 0 ], [ 1, -t, 0 ], - [ 0, -1, t ], [ 0, 1, t ], [ 0, -1, -t ], [ 0, 1, -t ], - [ t, 0, -1 ], [ t, 0, 1 ], [ -t, 0, -1 ], [ -t, 0, 1 ] - ]; - - var faces = [ - [ 0, 11, 5 ], [ 0, 5, 1 ], [ 0, 1, 7 ], [ 0, 7, 10 ], [ 0, 10, 11 ], - [ 1, 5, 9 ], [ 5, 11, 4 ], [ 11, 10, 2 ], [ 10, 7, 6 ], [ 7, 1, 8 ], - [ 3, 9, 4 ], [ 3, 4, 2 ], [ 3, 2, 6 ], [ 3, 6, 8 ], [ 3, 8, 9 ], - [ 4, 9, 5 ], [ 2, 4, 11 ], [ 6, 2, 10 ], [ 8, 6, 7 ], [ 9, 8, 1 ] - ]; - - THREE.PolyhedronGeometry.call( this, vertices, faces, radius, detail ); - -}; -THREE.IcosahedronGeometry.prototype = new THREE.Geometry(); -THREE.IcosahedronGeometry.prototype.constructor = THREE.IcosahedronGeometry; diff --git a/legacy/js/JSmoljQueryExt.js b/legacy/js/JSmoljQueryExt.js deleted file mode 100644 index edf60fb..0000000 --- a/legacy/js/JSmoljQueryExt.js +++ /dev/null @@ -1,291 +0,0 @@ -// JSmoljQueryExt.js -// 9/2/2013 7:43:12 AM BH Opera/Safari fix for binary file reading -// 3/11/2014 6:31:01 AM BH fix for MSIE not working locally - -;(function($) { - - function createXHR(isMSIE) { - try { - return (isMSIE ? new window.ActiveXObject( "Microsoft.XMLHTTP" ) : new window.XMLHttpRequest()); - } catch( e ) {} - } - - $.ajaxSettings.xhr = (window.ActiveXObject === undefined ? createXHR : - function() { - return (this.url == document.location || this.url.indexOf("http") == 0 || !this.isLocal) && // BH MSIE fix - /^(get|post|head|put|delete|options)$/i.test( this.type ) && - createXHR() || createXHR(1); - }); - - -// Bind script tag hack transport - $.ajaxTransport( "+script", function(s) { - - // This transport only deals with cross domain requests - // BH: No! This is not compatible with Chrome - if ( true || s.crossDomain ) { - - var script, - head = document.head || jQuery("head")[0] || document.documentElement; - - return { - - send: function( _, callback ) { - script = document.createElement("script"); - //script.async = true; - - if ( s.scriptCharset ) { - script.charset = s.scriptCharset; - } - - script.src = s.url; - - // Attach handlers for all browsers - script.onload = script.onreadystatechange = function( _, isAbort ) { - - if ( isAbort || !script.readyState || /loaded|complete/.test( script.readyState ) ) { - - // Handle memory leak in IE - script.onload = script.onreadystatechange = null; - // Remove the script - if ( script.parentNode ) { - script.parentNode.removeChild( script ); - } - - // Dereference the script - script = null; - - // Callback if not abort - if ( !isAbort ) { - callback( 200, "success" ); - } - } - }; - - // Circumvent IE6 bugs with base elements (#2709 and #4378) by prepending - // Use native DOM manipulation to avoid our domManip AJAX trickery - head.insertBefore( script, head.firstChild ); - }, - - abort: function() { - if ( script ) { - script.onload( undefined, true ); - } - } - }; - } -}); - - // incorporates jquery.iecors MSIE asynchronous cross-domain request for MSIE < 10 - - $.extend( $.support, { iecors: !!window.XDomainRequest }); - - if ($.support.iecors) { - // source: https://github.com/dkastner/jquery.iecors - // author: Derek Kastner dkastner@gmail.com http://dkastner.github.com - $.ajaxTransport(function(s) { - - return { - send: function( headers, complete ) { - // Note that xdr is not synchronous. - // This is only being used in JSmol for transport of java code packages. - var xdr = new window.XDomainRequest(); - xdr.onload = function() { - var headers = { 'Content-Type': xdr.contentType }; - complete(200, 'OK', { text: xdr.responseText }, headers); - }; - if ( s.xhrFields ) { - xdr.onerror = s.xhrFields.error; - xdr.ontimeout = s.xhrFields.timeout; - } - xdr.open( s.type, s.url ); - xdr.send( ( s.hasContent && s.data ) || null ); - }, - abort: function() { - xdr.abort(); - } - }; - }); - - } else { - - // adds support for synchronous binary file reading - - $.ajaxSetup({ - accepts: { binary: "text/plain; charset=x-user-defined" }, - responseFields: { binary: "response" } - }) - - - $.ajaxTransport('binary', function(s) { - - var callback; - return { - // synchronous or asynchronous binary transfer only - send: function( headers, complete ) { - var xhr = s.xhr(); - console.log("xhr.open binary async=" + s.async + " url=" + s.url); - xhr.open( s.type, s.url, s.async ); - var isOK = false; - try { - if (xhr.hasOwnProperty("responseType")) { - xhr.responseType = "arraybuffer"; - isOK = true; - } - } catch(e) { - // - } - try { - if (!isOK && xhr.overrideMimeType) { - xhr.overrideMimeType('text/plain; charset=x-user-defined'); - } - } catch(e) { - // - } - if ( !s.crossDomain && !headers["X-Requested-With"] ) { - headers["X-Requested-With"] = "XMLHttpRequest"; - } - try { - for (var i in headers ) - xhr.setRequestHeader( i, headers[ i ] ); - } catch(_) {} - - xhr.send( ( s.hasContent && s.data ) || null ); - - // Listener - callback = function( _, isAbort ) { - - var - status = xhr.status, - statusText = "", - responseHeaders = xhr.getAllResponseHeaders(), - responses = {}, - xml; - - try { - - // Firefox throws exceptions when accessing properties - // of an xhr when a network error occured - // http://helpful.knobs-dials.com/index.php/Component_returned_failure_code:_0x80040111_(NS_ERROR_NOT_AVAILABLE) - // Was never called and is aborted or complete - if ( callback && ( xhr.readyState === 4 ) ) { - - // Only called once - callback = undefined; - - // When requesting binary data, IE6-9 will throw an exception - // on any attempt to access responseText (#11426) - try { - responses.text = (typeof xhr.responseText === "string" ? xhr.responseText : null); - } catch( _ ) { - } - try { - responses.binary = xhr.response; - } catch( _ ) { - } - - // Firefox throws an exception when accessing - // statusText for faulty cross-domain requests - try { - statusText = xhr.statusText; - } catch( _ ) { - // We normalize with Webkit giving an empty statusText - statusText = ""; - } - // Filter status for non standard behaviors - - // If the request is local and we have data: assume a success - // (success with no data won't get notified, that's the best we - // can do given current implementations) - if ( !status && s.isLocal && !s.crossDomain ) { - status = (responses.text ? 200 : 404); - // IE - #1450: sometimes returns 1223 when it should be 204 - } else if ( status === 1223 ) { - status = 204; - } - complete( status, statusText, responses, responseHeaders ); - } - } catch( e ) { - alert(e) - complete( -1, e ); - } - }; - - if ( !s.async ) { - // if we're in sync mode we fire the callback - callback(); - } else if ( xhr.readyState === 4 ) { - // (IE6 & IE7) if it's in cache and has been - // retrieved directly we need to fire the callback - setTimeout( callback ); - } else { - // Add to the list of active xhr callbacks - xhr.onreadystatechange = callback; - } - - }, - abort: function() {} - }; - }); - } -})( jQuery ); - -/* - * jQuery outside events - v1.1 - 3/16/2010 - * http://benalman.com/projects/jquery-outside-events-plugin/ - * - * Copyright (c) 2010 "Cowboy" Ben Alman - * Dual licensed under the MIT and GPL licenses. - * http://benalman.com/about/license/ - * - * Modified by Bob Hanson for JSmol-specific events and to add parameter reference to actual jQuery event. - * Used for closing the pop-up menu. - * - */ - -;(function($,doc,eventList,id){ - // was 'click dblclick mousemove mousedown mouseup mouseover mouseout change select submit keydown keypress keyup' - $.map( - eventList.split(' '), - function( event_name ) { jq_addOutsideEvent( event_name ); } - ); - jq_addOutsideEvent( 'focusin', 'focus' + id ); - jq_addOutsideEvent( 'focusout', 'blur' + id ); - function jq_addOutsideEvent( event_name, outside_event_name ) { - outside_event_name = outside_event_name || event_name + id; - var elems = $(), - event_namespaced = event_name + '.' + outside_event_name + '-special-event'; - $.event.special[ outside_event_name ] = { - setup: function(){ - elems = elems.add( this ); - if ( elems.length === 1 ) { - $(doc).bind( event_namespaced, handle_event ); - } - }, - teardown: function(){ - self.Jmol && Jmol._setMouseOwner(null); - elems = elems.not( this ); - if ( elems.length === 0 ) { - $(doc).unbind( event_namespaced ); - } - }, - add: function( handleObj ) { - var old_handler = handleObj.handler; - handleObj.handler = function( event, elem ) { - event.target = elem; - old_handler.apply( this, arguments ); - }; - } - }; - function handle_event( event ) { - $(elems).each(function(){ - self.Jmol && (outside_event_name.indexOf("mouseup") >= 0 || outside_event_name.indexOf("touchend") >= 0) && Jmol._setMouseOwner(null); - var elem = $(this); - if ( this !== event.target && !elem.has(event.target).length ) { - //BH: adds event to pass that along to our handler as well. - elem.triggerHandler( outside_event_name, [ event.target, event ] ); - } - }); - }; - }; -})(jQuery,document,"click mousemove mouseup touchmove touchend", "outjsmol"); diff --git a/legacy/js/Jmol2.js b/legacy/js/Jmol2.js deleted file mode 100644 index 5c8f3a6..0000000 --- a/legacy/js/Jmol2.js +++ /dev/null @@ -1,458 +0,0 @@ -/* - -Jmol2.js (JSmol version) -author: Bob Hanson hansonr@stolaf.edu 5/24/2013 12:06:25 PM - -Script replacement for legacy Jmol.js that uses JSmol instead. -Can be used to turn most legacy Jmol.js-based sites to JSmol. - -BH 1/23/2018 11:09:40 AM adding jmolScript(..."all") -BH 1/16/2014 10:33:46 PM adding serverURL indication, more notes -BH 1/13/2014 11:14:12 AM incorrect default for missing jmolInitialize() (should be ".") -BH 1/8/2014 5:56:15 AM simplified instructions; removed option for self.Info -BH 11/12/2013 6:34:22 AM adds jmolAppletInline() -BH 9/23/2013 10:07:16 PM adds set of loadInline functions -BH 9/19/2013 7:09:41 AM fixed jmolSetTarget() to accept "0" as a suffix; use of undefined --> null - -Summary: - -You should not have to change any of your HTML pages. -You are going to replace Jmol.js, wherever that is, with this file. -You are going to replace all your JAR file with the ones in this distribution. -You are going to add about 1000 files in the jsmol/j2s directory to your website. - Don't worry; only a few will be called. But you won't know which ones. -You will be able to switch from HTML5 to JAVA using ?_USE=SIGNED in the URL - -Procedure: - -1a) If you want to use HTML5, copy all jsmol/j2s/* files into a j2s subdirectory - in the directory that contains Jmol.js and your old Jmol jar files. - -1b) If you are not using HTML5, change the "use" parameter below from "HTML5" to "JAVA" and save this file. - Copy all the jsmol/java/* files into the directory containing your current JAR files. This adds - four JNLP files as well and will replace all your JAR files. - -2) Rename your current Jmol.js file Jmol_old.js in case you want to undo this. - -3) Concatenate JSmol.min.js if you are not using jQuery (or JSmol.min.nojq.js if you are) - with this file to form a new file (Jmol.min.js first, then Jmol2.js) and replace your - current Jmol.js with it. Note that if you are using your own version of jQuery, it - must be version 1.9 or higher, and note that 2.0 or higher will not work with MSIE - used locally but accessing remote resources. See http://bugs.jquery.com/ticket/14876 - -4) Try your page and see how it goes. You may still have some problems, because not all of the - methods in the original Jmol.js are included here. Let me know if that's the case. - -Note that if you are using Jmol.setDocument(0) along with jmolApplet() and then placing -the JSmol HTML code into your document yourself, then you may need to follow that -jQuery .html() or .innerHTML = call with - - jmolApplet0._cover(false) - -in order to start the applet. - -Also, note that jmolApplet() now returns the actual object, not a string, so if you use that function, -then you must use jmolApplet(...)._code to get the actual HTML code for the applet. For example: - - document.getElementById("myDiv").innerHTML = jmolApplet([width,height], readyScript, 1)._code - -not - - document.getElementById("myDiv").innerHTML = jmolApplet([width,height], readyScript, 1) - - -If you wish to change the directories your j2s or JAR files and override the default settings -(old JAR file location; j2s directory in the directory of those JAR files) and thus override -your current settings in your HTML files, then you can to that three ways: - -a) You can change the parameters below to override what your pages already use by uncommenting - one or the other of the jarPath and j2sPath definitions. This will override jmolInitialize - in ALL your HTML files. - -b) You can change your jmolInitialization call in an individual HTML file. This sets both - the JAR path and the j2s path (as [jarPath]/j2s) together. - -c) You can add lines to an individual HTML file along the lines of: - - Jmol.Info.jarPath = "../../Jmol" - Jmol.Info.j2sPath = "../../JSmol" - - or whatever. This will override jmolInitialize in that specific HTML file only. - -Note that: - - -- FireFox works great. You will be able to read binary files from your local machine - -- Chrome can only read local files if started with the --allow-file-access-from-files flag - and even then the files must be ASCII, not binary. - -- MSIE and Safari cannot work with local pages - -*/ - -Jmol.Info = { - // uncomment one or more of these next lines only if you want to override jmolInitialize() - //jarPath: "java", - //jarFile: "JmolAppletSigned0.jar", - //j2sPath: "j2s", - use: "HTML5", // could be JAVA or HTML5 - // the serverURL path is only used to load binary files in Safari, Chrome, and MSIE - serverURL: "http://your.server.here/jsmol.php", // required for binary file loading (Spartan, .gz, .map, etc.) - disableJ2SLoadMonitor: false, - disableInitialConsole: true - -} - -////////// private functions ///////////// - -var _jmol = { - appletCount: 0, - applets: {}, - allowedJmolSize: [25, 2048, 300], // min, max, default (pixels) - codebase: ".", - targetSuffix: 0, - target: "jmolApplet0", - buttonCount: 0, - checkboxCount: 0, - linkCount: 0, - cmdCount: 0, - menuCount: 0, - radioCount: 0, - radioGroupCount: 0, - initialized: false, - initChecked: false, - archivePath: "JmolAppletSigned0.jar" -} - -function _jmolApplet(size, inlineModel, script, nameSuffix) { - nameSuffix == null && (nameSuffix = _jmol.appletCount); - var id = "jmolApplet" + nameSuffix; - jmolSetTarget(nameSuffix); - ++_jmol.appletCount; - script || (script = "select *"); - inlineModel && (script = 'load DATA "inline"\n' + inlineModel + '\nEND "inline";' + script); - var Info = {} - for (var i in Jmol.Info) - Info[i] = Jmol.Info[i] - Info.jarFile || (Info.jarFile = _jmol.archivePath); - Info.jarPath || (Info.jarPath = _jmol.codebase); - Info.j2sPath || (Info.j2sPath = Info.jarPath + "/j2s"); - var sz = _jmolGetAppletSize(size); - Info.width || (Info.width = sz[0]); - Info.height || (Info.height = sz[1]); - Info.script || (Info.script = script); - Info.isSigned == null && (Info.isSigned = (Info.jarFile.indexOf("Signed") >= 0)); - for (var i in _jmol.params) - if(_jmol.params[i]!="") - Info[i] || (Info[i] = _jmol.params[i]); -// alert(JSON.stringify(Info).replace(/\,/g,"\n\n\n\n")) - return _jmol.applets[id] = Jmol.getApplet(id, Info) -} - -function _jmolGetJarFilename(fileNameOrFlag) { - _jmol.archivePath = - (typeof(fileNameOrFlag) == "string" ? fileNameOrFlag : (fileNameOrFlag ? "JmolAppletSigned" : "JmolApplet") + "0.jar"); -} - -//////////////////////////////////////////////////////////////// -// Legacy Scripting API -//////////////////////////////////////////////////////////////// - -function jmolSetParameter(key,value) { - Jmol.Info[key] = value; -} - -function jmolSetXHTML(id) { - Jmol.setXHTML(id); -} - -function jmolSetTranslation(TF) { - // n/a -} - -function jmolInitialize(codebaseDirectory, fileNameOrUseSignedApplet) { - if (_jmol.initialized) - return; - _jmol.initialized = true; - if(_jmol.jmoljar) { - var f = _jmol.jmoljar; - if (f.indexOf("/") >= 0) { - alert ("This web page URL is requesting that the applet used be " + f + ". This is a possible security risk, particularly if the applet is signed, because signed applets can read and write files on your local machine or network.") - var ok = prompt("Do you want to use applet " + f + "? ","yes or no") - if (ok == "yes") { - codebaseDirectory = f.substring(0, f.lastIndexOf("/")); - fileNameOrUseSignedApplet = f.substring(f.lastIndexOf("/") + 1); - } else { - _jmolGetJarFilename(fileNameOrUseSignedApplet); - alert("The web page URL was ignored. Continuing using " + _jmol.archivePath + ' in directory "' + codebaseDirectory + '"'); - } - } else { - fileNameOrUseSignedApplet = f; - } - } - _jmol.codebase = codebaseDirectory; - _jmolGetJarFilename(fileNameOrUseSignedApplet); -} - -function jmolSetDocument(doc) { - _jmol.currentDocument = Jmol._document = doc; -} - -function jmolSetAppletColor(boxbgcolor, boxfgcolor, progresscolor) { - Jmol.Info.color = boxbgcolor ? boxbgcolor : "black"; -} - -function jmolSetAppletWindow(w) { - _jmol.appletWindow = w; -} - -function jmolApplet(size, script, nameSuffix) { - return _jmolApplet(size, null, script, nameSuffix); -} - -function jmolAppletInline(size, inlineModel, script, nameSuffix) { - return _jmolApplet(size, inlineModel, script, nameSuffix); -} - - - -//////////////////////////////////////////////////////////////// -// Basic controls -//////////////////////////////////////////////////////////////// - -function jmolButton(script, label, id, title) { - return Jmol.jmolButton(_jmol.target, script, label, id, title); -} - -function jmolCheckbox(scriptWhenChecked, scriptWhenUnchecked, labelHtml, isChecked, id, title) { - return Jmol.jmolCheckbox(_jmol.target, scriptWhenChecked, scriptWhenUnchecked, labelHtml, isChecked, id, title) -} - -function jmolRadioGroup(arrayOfRadioButtons, separatorHtml, groupName, id, title) { - return Jmol.jmolRadioGroup(_jmol.target, arrayOfRadioButtons, separatorHtml, groupName, id, title) -} - - -function jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) { - return Jmol.jmolRadio(_jmol.target, script, labelHtml, isChecked, separatorHtml, groupName, id, title) -} - -function jmolLink(script, label, id, title) { - return Jmol.jmolLink(_jmol.target, script, label, id, title) -} - -function jmolCommandInput(label, size, id, title) { - return Jmol.jmolCommandInput(_jmol.target, label, size, id, title); -} - -function jmolMenu(arrayOfMenuItems, size, id, title) { - return Jmol.jmolMenu(_jmol.target, arrayOfMenuItems, size, id, title); -} - -function jmolHtml(html) { - return Jmol._documentWrite(html); -} - -function jmolBr() { - return Jmol._documentWrite("
    "); -} - -//////////////////////////////////////////////////////////////// -// advanced scripting functions -//////////////////////////////////////////////////////////////// - -function jmolDebugAlert(enableAlerts) { - // n/a -} - - -function jmolLoadInline(model, targetSuffix) { - return jmolLoadInlineScript(model, null, targetSuffix, false) -} - -function jmolLoadInlineArray(ModelArray, script, targetSuffix) { - return jmolLoadInlineScript(ModelArray.join("\n"), script, targetSuffix, false) -} - -function jmolAppendInlineArray(ModelArray, script, targetSuffix) { - return jmolLoadInlineScript(ModelArray.join("\n"), script, targetSuffix, true) -} - -function jmolAppendInlineScript(model, script, targetSuffix) { - return jmolLoadInlineScript(model, script, targetSuffix, true) -} - -function jmolLoadInlineScript(model, script, targetSuffix, isAppend) { - Jmol.script(jmolFindTarget(targetSuffix), - "load " - + (isAppend ? "APPEND " : "") - + "DATA 'mydata'\n" + model.replace(/\"/g,'\\"') + "\nEND 'mydata'\n") -} - -function jmolSetTarget(targetSuffix) { - targetSuffix == null || (_jmol.targetSuffix = targetSuffix); - return _jmol.target = "jmolApplet" + _jmol.targetSuffix; -} - -function jmolFindTarget(targetSuffix) { - return _jmol.applets[jmolSetTarget(targetSuffix)]; -} - -function jmolScript(script, targetSuffix) { - if (targetSuffix == "all") { - for (var app in Jmol._applets) { - var applet = (app.indexOf("__") >= 0 ? null : Jmol._applets[app]); - if (applet) applet.script(script); - } - } else { - Jmol.script(jmolFindTarget(targetSuffix), script) - } -} - -function jmolCheckBrowser(action, urlOrMessage, nowOrLater) { - // unnecessary -} - -//////////////////////////////////////////////////////////////// -// Cascading Style Sheet Class support -//////////////////////////////////////////////////////////////// - -function jmolSetAppletCssClass(appletCssClass) { - Jmol.setAppletCss(appletCssClass) -} - -function jmolSetButtonCssClass(s) { - Jmol.setButtonCss(s) -} - -function jmolSetCheckboxCssClass(s) { - Jmol.setCheckboxCss(s) -} - -function jmolSetRadioCssClass(s) { - Jmol.setRadioCss(s) -} - -function jmolSetLinkCssClass(s) { - Jmol.setLinkCss(s) -} - -function jmolSetMenuCssClass(s) { - Jmol.setMenuCss(s) -} - -function jmolSetMemoryMb(nMb) { - // n/a -} - - -function jmolSetCallback(callbackName,funcName) { -//if(!self[funcName])alert(funcName + " is not defined yet in jmolSetCallback") - Jmol.Info[callbackName] = funcName - //document.title=("jmolSetCallback " + callbackName + "/" + funcName + " must be included in Info definition") -} - -function jmolSetSyncId(n) { - alert("jmolSetSyncId " + n + " must be included in Info definition") -} - -function jmolSetLogLevel(n) { - Jmol.script(_jmol.target, "set loglevel " + n) -} - -function _jmolGetAppletSize(size, units) { - var width, height; - if ( (typeof size) == "object" && size != null ) { - width = size[0]; height = size[1]; - } else { - width = height = size; - } - return [_jmolFixDim(width, units), _jmolFixDim(height, units)]; -} - -function _jmolFixDim(x, units) { - var sx = "" + x; - return (sx.length == 0 ? (units ? "" : _jmol.allowedJmolSize[2]) - : sx.indexOf("%") == sx.length-1 ? sx - : (x = parseFloat(x)) <= 1 && x > 0 ? x * 100 + "%" - : (isNaN(x = Math.floor(x)) ? _jmol.allowedJmolSize[2] - : x < _jmol.allowedJmolSize[0] ? _jmol.allowedJmolSize[0] - : x > _jmol.allowedJmolSize[1] ? _jmol.allowedJmolSize[1] - : x) + (units ? units : "")); -} - -//////////user property/status functions///////// - -function jmolGetStatus(strStatus,targetSuffix){ - return Jmol.getStatus(jmolFindTarget(targetSuffix), strStatus) -} - -function jmolGetPropertyAsArray(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsArray(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsString(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsString(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsJSON(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsJSON(jmolFindTarget(targetSuffix), sKey, sValue) -} - -function jmolGetPropertyAsJavaObject(sKey,sValue,targetSuffix) { - return Jmol.getPropertyAsJavaObject(jmolFindTarget(targetSuffix), sKey, sValue) -} - -///////// synchronous scripting //////// - -function jmolScriptWait(script, targetSuffix) { - return Jmol.scriptWait(jmolFindTarget(targetSuffix), script) -} - -function jmolScriptWaitOutput(script, targetSuffix) { - return Jmol.scriptWaitOutput(jmolFindTarget(targetSuffix), script) -} - -function jmolEvaluate(molecularMath, targetSuffix) { - return Jmol.evaluate(jmolFindTarget(targetSuffix), molecularMath) -} - -function jmolScriptEcho(script, targetSuffix) { - return Jmol.scriptEcho(jmolFindTarget(targetSuffix), script) -} - - -function jmolScriptMessage(script, targetSuffix) { - return Jmol.scriptMessage(jmolFindTarget(targetSuffix), script) -} - - -function jmolScriptWaitAsArray(script, targetSuffix) { - return Jmol.scriptWait(jmolFindTarget(targetSuffix), script) -} - - - -//////////// save/restore orientation ///////////// - -function jmolSaveOrientation(id, targetSuffix) { - return Jmol.saveOrientation(jmolFindTarget(targetSuffix), id) -} - -function jmolRestoreOrientation(id, targetSuffix) { - return Jmol.restoreOrientation(jmolFindTarget(targetSuffix), id) -} - -function jmolRestoreOrientationDelayed(id, delay, targetSuffix) { - return Jmol.restoreOrientationDelayed(jmolFindTarget(targetSuffix), id, delay) -} - -function jmolResizeApplet(size, targetSuffix) { - return Jmol.resizeApplet(jmolFindTarget(targetSuffix), size); -} - - -//////////// add parameter ///////////// - -function jmolAppletAddParam(appletCode,name,value){ - alert ("use Info to add a parameter: " + name + "/" + value) -} - diff --git a/legacy/js/core/corebottom.js b/legacy/js/core/corebottom.js deleted file mode 100644 index 7ca7247..0000000 --- a/legacy/js/core/corebottom.js +++ /dev/null @@ -1,7 +0,0 @@ - -})(); - -Clazz._coreLoaded = true; - - - diff --git a/legacy/js/core/corebottom2.js b/legacy/js/core/corebottom2.js deleted file mode 100644 index f905301..0000000 --- a/legacy/js/core/corebottom2.js +++ /dev/null @@ -1,61 +0,0 @@ -})(Clazz -,Clazz.getClassName -,Clazz.newLongArray -,Clazz.doubleToByte -,Clazz.doubleToInt -,Clazz.doubleToLong -,Clazz.declarePackage -,Clazz.instanceOf -,Clazz.load -,Clazz.instantialize -,Clazz.decorateAsClass -,Clazz.floatToInt -,Clazz.floatToLong -,Clazz.makeConstructor -,Clazz.defineEnumConstant -,Clazz.exceptionOf -,Clazz.newIntArray -,Clazz.newFloatArray -,Clazz.declareType -,Clazz.prepareFields -,Clazz.superConstructor -,Clazz.newByteArray -,Clazz.declareInterface -,Clazz.newShortArray -,Clazz.innerTypeInstance -,Clazz.isClassDefined -,Clazz.prepareCallback -,Clazz.newArray -,Clazz.castNullAs -,Clazz.floatToShort -,Clazz.superCall -,Clazz.decorateAsType -,Clazz.newBooleanArray -,Clazz.newCharArray -,Clazz.implementOf -,Clazz.newDoubleArray -,Clazz.overrideConstructor -,Clazz.clone -,Clazz.doubleToShort -,Clazz.getInheritedLevel -,Clazz.getParamsType -,Clazz.isAF -,Clazz.isAB -,Clazz.isAI -,Clazz.isAS -,Clazz.isASS -,Clazz.isAP -,Clazz.isAFloat -,Clazz.isAII -,Clazz.isAFF -,Clazz.isAFFF -,Clazz.tryToSearchAndExecute -,Clazz.getStackTrace -,Clazz.inheritArgs -,Clazz.alert -,Clazz.defineMethod -,Clazz.overrideMethod -,Clazz.declareAnonymous -//,Clazz.checkPrivateMethod -,Clazz.cloneFinals -); diff --git a/legacy/js/core/coretop.js b/legacy/js/core/coretop.js deleted file mode 100644 index 3b6f6e5..0000000 --- a/legacy/js/core/coretop.js +++ /dev/null @@ -1,4 +0,0 @@ -;(function() { - -if (Jmol._debugCode)return; - diff --git a/legacy/js/core/coretop2.js b/legacy/js/core/coretop2.js deleted file mode 100644 index 91c75fb..0000000 --- a/legacy/js/core/coretop2.js +++ /dev/null @@ -1,63 +0,0 @@ -(function(Clazz -,Clazz_getClassName -,Clazz_newLongArray -,Clazz_doubleToByte -,Clazz_doubleToInt -,Clazz_doubleToLong -,Clazz_declarePackage -,Clazz_instanceOf -,Clazz_load -,Clazz_instantialize -,Clazz_decorateAsClass -,Clazz_floatToInt -,Clazz_floatToLong -,Clazz_makeConstructor -,Clazz_defineEnumConstant -,Clazz_exceptionOf -,Clazz_newIntArray -,Clazz_newFloatArray -,Clazz_declareType -,Clazz_prepareFields -,Clazz_superConstructor -,Clazz_newByteArray -,Clazz_declareInterface -,Clazz_newShortArray -,Clazz_innerTypeInstance -,Clazz_isClassDefined -,Clazz_prepareCallback -,Clazz_newArray -,Clazz_castNullAs -,Clazz_floatToShort -,Clazz_superCall -,Clazz_decorateAsType -,Clazz_newBooleanArray -,Clazz_newCharArray -,Clazz_implementOf -,Clazz_newDoubleArray -,Clazz_overrideConstructor -,Clazz_clone -,Clazz_doubleToShort -,Clazz_getInheritedLevel -,Clazz_getParamsType -,Clazz_isAF -,Clazz_isAB -,Clazz_isAI -,Clazz_isAS -,Clazz_isASS -,Clazz_isAP -,Clazz_isAFloat -,Clazz_isAII -,Clazz_isAFF -,Clazz_isAFFF -,Clazz_tryToSearchAndExecute -,Clazz_getStackTrace -,Clazz_inheritArgs -,Clazz_alert -,Clazz_defineMethod -,Clazz_overrideMethod -,Clazz_declareAnonymous -//,Clazz_checkPrivateMethod -,Clazz_cloneFinals -){ -var $t$; -//var c$; diff --git a/legacy/js/j2sjmol.js b/legacy/js/j2sjmol.js deleted file mode 100644 index 0f7ffc5..0000000 --- a/legacy/js/j2sjmol.js +++ /dev/null @@ -1,4744 +0,0 @@ -// j2sjmol.js -// latest author: Bob Hanson, St. Olaf College, hansonr@stolaf.edu - -// Any changes should be carried out at GitHub at - -// https://github.com/BobHanson/java2script/raw/master/sources/net.sf.j2s.java.core/site-resources_4.2/jsmol/js/j2sjmol.js - -// BH 2024.03.18 messed up Enum and ArrayList -// BH 2024.03.03 fixes new Clazz.exceptionOf(e,"NullPointerException") not working - -LoadClazz = function() { - -TypeError.prototype.printStackTrace = ReferenceError.prototype.printStackTrace = function() { console.log(this) } - -var c$ = null; // class variable - -if (!window["j2s.clazzloaded"]) - window["j2s.clazzloaded"] = false; - -if (window["j2s.clazzloaded"])return; - -window["j2s.clazzloaded"] = true; - -window["j2s.object.native"] = true; - - // Clazz changes: - - /* http://j2s.sf.net/ *//****************************************************************************** - * Copyright (c) 2007 java2script.org and others. - * All rights reserved. This program and the accompanying materials - * are made available under the terms of the Eclipse Public License v1.0 - * which accompanies this distribution, and is available at - * http://www.eclipse.org/legal/epl-v10.html - * - * Contributors: - * Zhou Renjian - initial API and implementation - *****************************************************************************/ -/******* - * @author zhou renjian - * @create Nov 5, 2005 - *******/ - - -/** - * Class Clazz. All the methods are static in this class. - */ -/* static */ -/*Class = */ Clazz = { - _isQuiet: false, - _debugging: false -}; - -;(function(Clazz, Jmol) { - - -try { -Clazz._debugging = (document.location.href.indexOf("j2sdebug") >= 0); -} catch(e) { -} -var __debuggingBH = false; -var _globals = ["j2s.clazzloaded", "j2s.object.native"]; -Clazz.setGlobal = function(a, v) { - _globals.push(a); - window[a] = v; -} - -Clazz.getGlobals = function() { - return _globals.sort().join("\n"); -} - -Clazz.setConsoleDiv = function(d) { - window["j2s.lib"] && (window["j2s.lib"].console = d); -}; - -// BH Clazz.getProfile monitors exactly what is being delegated with SAEM, -// which could be a bottle-neck for function calling. -// This is critical for performance optimization. - -// Jmol.getProfile() - -var _profile = null; - -Clazz._startProfiling = function(doProfile) { - _profile = (doProfile && self.JSON ? {} : null); -} - -NullObject = function(){}; - -/* protected */ -Clazz._supportsNativeObject = window["j2s.object.native"]; - -if (Clazz._supportsNativeObject) { - Clazz._O = function(){}; - Clazz._O.__CLASS_NAME__ = "Object"; - Clazz._O["getClass"] = function(){ return Clazz._O; }; -} else { - Clazz._O = Object; -} - -Clazz.Console = {}; -Clazz.dateToString = Date.prototype.toString; -Clazz._hashCode = 0; - -var addProto = function(proto, name, func) { - return proto[name] = func; -}; - -;(function(proto) { - addProto(proto, "equals", function(obj) { - return this == obj; - }); - - addProto(proto, "hashCode", function(){ - - return this._$hashcode || (this._$hashcode = ++Clazz._hashCode) - -/* - try { - return this.toString().hashCode(); - } catch (e) { - var str = ":"; - for (var s in this) { - str += s + ":" - } - return str.hashCode(); - } -*/ - }); - - addProto(proto, "getClass", function(){ return Clazz.getClass (this); }); - - addProto(proto, "clone", function(){ return Clazz.clone(this); }); - - Clazz.clone = function(me) { - // BH allows @j2sNative access without super constructor - // BH 7/7/2017 7:20:47 AM array clone must preserve length for java.util.Hashtable.clone() - var o = (me instanceof Array ? new Array(me.length) : new me.constructor()); - for (var i in me) { - o[i] = me[i]; - } - return o; - } -/* - * Methods for thread in Object - */ - addProto(proto, "finalize", function(){}); - addProto(proto, "notify", function(){}); - addProto(proto, "notifyAll", function(){}); - addProto(proto, "wait", function(){}); - addProto(proto, "to$tring", Object.prototype.toString); - addProto(proto, "toString", function(){ return (this.__CLASS_NAME__ ? "[" + this.__CLASS_NAME__ + " object]" : this.to$tring.apply(this, arguments)); }); - Clazz._extendedObjectMethods = [ "equals", "hashCode", "getClass", "clone", "finalize", "notify", "notifyAll", "wait", "to$tring", "toString" ]; - -})(Clazz._O.prototype); - -Clazz.extendJO = function(c, name) { - if (name) { - c.__CLASS_NAME__ = c.prototype.__CLASS_NAME__ = name; - Clazz._setDeclared(name, c); - } - if (Clazz._supportsNativeObject) { - for (var i = 0; i < Clazz._extendedObjectMethods.length; i++) { - var p = Clazz._extendedObjectMethods[i]; - addProto(c.prototype, p, Clazz._O.prototype[p]); - } - } -}; - -/** - * Try to fix bug on Safari - */ -//InternalFunction = Object; - -Clazz.extractClassName = function(clazzStr) { - // [object Int32Array] - var clazzName = clazzStr.substring (1, clazzStr.length - 1); - return (clazzName.indexOf("Array") >= 0 ? "Array" // BH -- for Float64Array and Int32Array - : clazzName.indexOf ("object ") >= 0 ? clazzName.substring (7) // IE - : clazzName); -} -/** - * Return the class name of the given class or object. - * - * @param clazzHost given class or object - * @return class name - */ -/* public */ -Clazz.getClassName = function(obj) { - if (obj == null) - return "NullObject"; - if (obj instanceof Clazz.CastedNull) - return obj.clazzName; - switch(typeof obj) { - case "number": - return "n"; - case "boolean": - return "b"; - case "string": - // Always treat the constant string as String object. - // This will be compatiable with Java String instance. - return "String"; - case "function": - if (obj.__CLASS_NAME__) - return (arguments[1] ? obj.__CLASS_NAME__ : "Class"); /* user defined class name */ - var s = obj.toString(); - var idx0 = s.indexOf("function"); - if (idx0 < 0) - return (s.charAt(0) == '[' ? Clazz.extractClassName(s) : s.replace(/[^a-zA-Z0-9]/g, '')); - var idx1 = idx0 + 8; - var idx2 = s.indexOf ("(", idx1); - if (idx2 < 0) - return "Object"; - s = s.substring (idx1, idx2); - if (s.indexOf("Array") >= 0) - return "Array"; - s = s.replace (/^\s+/, "").replace (/\s+$/, ""); - return (s == "anonymous" || s == "" ? "Function" : s); - case "object": - if (obj.__CLASS_NAME__) // user defined class name - return obj.__CLASS_NAME__; - if (!obj.constructor) - return "Object"; // For HTML Element in IE - if (!obj.constructor.__CLASS_NAME__) { - if (obj instanceof Number) - return "Number"; - if (obj instanceof Boolean) - return "Boolean"; - if (obj instanceof Array || obj.BYTES_PER_ELEMENT) - return "Array"; - var s = obj.toString(); - // "[object Int32Array]" - if (s.charAt(0) == '[') - return Clazz.extractClassName(s); - } - return Clazz.getClassName (obj.constructor, true); - } - // some new, unidentified class - return "Object"; -}; -/** - * Return the class of the given class or object. - * - * @param clazzHost given class or object - * @return class name - */ -/* public */ -Clazz.getClass = function(clazzHost) { - if (!clazzHost) - return Clazz._O; // null/undefined is always treated as Object - if (typeof clazzHost == "function") - return clazzHost; - var clazzName; - if (clazzHost instanceof Clazz.CastedNull) { - clazzName = clazzHost.clazzName; - } else { - switch (typeof clazzHost) { - case "string": - return String; - case "object": - if (!clazzHost.__CLASS_NAME__) - return (clazzHost.constructor || Clazz._O); - clazzName = clazzHost.__CLASS_NAME__; - break; - default: - return clazzHost.constructor; - } - } - return Clazz.evalType(clazzName, true); -}; - - -/* private */ -var checkInnerFunction = function(hostSuper, funName) { - for (var k = 0; k < Clazz.innerFunctionNames.length; k++) - if (funName == Clazz.innerFunctionNames[k] && - Clazz._innerFunctions[funName] === hostSuper[funName]) - return true; - return false; -}; - -var args4InheritClass = function(){}; - -Clazz.inheritArgs = new args4InheritClass(); - -/** - * Inherit class with "extends" keyword and also copy those static members. - * Example, as in Java, if NAME is a static member of ClassA, and ClassB - * extends ClassA then ClassB.NAME can be accessed in some ways. - * - * @param clazzThis child class to be extended - * @param clazzSuper super class which is inherited from - * @param objSuper super class instance - */ -/* protected */ -Clazz.inheritClass = function(clazzThis, clazzSuper, objSuper) { - //var thisClassName = Clazz.getClassName (clazzThis); - for (var o in clazzSuper) { - if (o != "b$" && o != "prototype" && o != "superClazz" - && o != "__CLASS_NAME__" && o != "implementz" - && !checkInnerFunction(clazzSuper, o)) { - clazzThis[o] = clazzSuper[o]; - } - } - if (Clazz.unloadedClasses[Clazz.getClassName(clazzThis, true)]) { - // Don't change clazzThis.protoype! Keep it! - } else if (objSuper) { - // ! Unsafe reference prototype to an instance! - // Feb 19, 2006 --josson - // OK for this reference to an instance, as this is anonymous instance, - // which is not referenced elsewhere. - // March 13, 2006 - clazzThis.prototype = objSuper; - } else if (clazzSuper !== Number) { - clazzThis.prototype = new clazzSuper (Clazz.inheritArgs); - } else { // Number - clazzThis.prototype = new Number(); - } - clazzThis.superClazz = clazzSuper; - /* - * Is it necessary to reassign the class name? - * Mar 10, 2006 --josson - */ - //clazzThis.__CLASS_NAME__ = thisClassName; - clazzThis.prototype.__CLASS_NAME__ = clazzThis.__CLASS_NAME__; -}; - -/** - * Implementation of Java's keyword "implements". - * As in JavaScript there are on "implements" keyword implemented, a property - * of "implementz" is added to the class to record the interfaces the class - * is implemented. - * - * @param clazzThis the class to implement - * @param interfacez Array of interfaces - */ -/* public */ -Clazz.implementOf = function(clazzThis, interfacez) { - if (arguments.length >= 2) { - if (!clazzThis.implementz) - clazzThis.implementz = []; - var impls = clazzThis.implementz; - if (arguments.length == 2) { - if (typeof interfacez == "function") { - impls.push(interfacez); - copyProperties(clazzThis, interfacez); - } else if (interfacez instanceof Array) { - for (var i = 0; i < interfacez.length; i++) { - impls.push(interfacez[i]); - copyProperties(clazzThis, interfacez[i]); - } - } - } else { - for (var i = 1; i < arguments.length; i++) { - impls.push(arguments[i]); - copyProperties(clazzThis, arguments[i]); - } - } - } -}; - -/* - * Copy members of interface - */ -/* private */ -var copyProperties = function(clazzThis, clazzSuper) { - for (var o in clazzSuper) - if (o != "b$" - && o != "prototype" && o != "superClazz" - && o != "__CLASS_NAME__" && o != "implementz" - && (typeof clazzSuper[o] != "function" || !checkInnerFunction(clazzSuper, o))) - clazzThis[o] = clazzThis.prototype[o] = clazzSuper[o]; -}; - -/** - * TODO: More should be done for interface's inheritance - */ -/* public */ -Clazz.extendInterface = Clazz.implementOf; - -/* protected */ -Clazz.equalsOrExtendsLevel = function(clazzThis, clazzAncestor) { - if (clazzThis === clazzAncestor) - return 0; - if (clazzThis.implementz) { - var impls = clazzThis.implementz; - for (var i = 0; i < impls.length; i++) { - var level = Clazz.equalsOrExtendsLevel (impls[i], clazzAncestor); - if (level >= 0) - return level + 1; - } - } - return -1; -}; - -/* protected */ -Clazz.getInheritedLevel = function(clazzTarget, clazzBase) { - if (clazzTarget === clazzBase) - return 0; - var isTgtStr = (typeof clazzTarget == "string"); - if (isTgtStr && ("void" == clazzTarget || "unknown" == clazzTarget)) - return -1; - var isBaseStr = (typeof clazzBase == "string"); - if (isBaseStr && ("void" == clazzBase || "unknown" == clazzBase)) - return -1; - if (clazzTarget === (isTgtStr ? "NullObject" : NullObject)) { - switch (clazzBase) { - case "n": - case "b": - return -1; - case Number: - case Boolean: - case NullObject: - break; - default: - return 0; - } - } - if (isTgtStr) - clazzTarget = Clazz.evalType(clazzTarget); - if (isBaseStr) - clazzBase = Clazz.evalType(clazzBase); - if (!clazzBase || !clazzTarget) - return -1; - var level = 0; - var zzalc = clazzTarget; // zzalc <--> clazz - while (zzalc !== clazzBase && level < 10) { - /* maybe clazzBase is interface */ - if (zzalc.implementz) { - var impls = zzalc.implementz; - for (var i = 0; i < impls.length; i++) { - var implsLevel = Clazz.equalsOrExtendsLevel (impls[i], clazzBase); - if (implsLevel >= 0) - return level + implsLevel + 1; - } - } - zzalc = zzalc.superClazz; - if (!zzalc) - return (clazzBase === Object || clazzBase === Clazz._O ? - // getInheritedLevel(String, CharSequence) == 1 - // getInheritedLevel(String, Object) == 1.5 - // So if both #test(CharSequence) and #test(Object) existed, - // #test("hello") will correctly call #test(CharSequence) - // instead of #test(Object). - level + 1.5 // 1.5! Special! - : -1); - level++; - } - return level; -}; - - -Clazz.allClasses = {}; - -Clazz.isClassDefined = Clazz.isDefinedClass = function(clazzName) { - return (clazzName && Clazz._getDeclared(clazzName)); -// this next was only for String and Date, which are now registered properly -// if (!clazzName) -// return false; /* consider null or empty name as non-defined class */ -// var pkg = Clazz._getDeclared(clazzName); -// if (!pkg) { -// var pkgFrags = clazzName.split (/\./); -// pkg = null; -// for (var i = 0; i < pkgFrags.length; i++) { -// if (!(pkg = (pkg ? pkg[pkgFrags[i]] : Clazz.allPackage[pkgFrags[0]]))) { -// return false; -// } -// } -// Clazz._setDeclared(clazzName, pkg); -// } -// return pkg; -}; - -Clazz._setDeclared = function(name, func) { - (name.indexOf(".") < 0) && (name = "java.lang." + name); - Clazz.allClasses[name] = func; -} - -Clazz._getDeclared = function(name) { - (name.indexOf(".") < 0) && (name = "java.lang." + name); - return Clazz.allClasses[name] -} - -/** - * Implements Java's keyword "instanceof" in JavaScript's way. - * As in JavaScript part of the object inheritance is implemented in only- - * JavaScript way. - * - * @param obj the object to be tested - * @param clazz the class to be checked - * @return whether the object is an instance of the class - */ -/* public */ -Clazz.instanceOf = function(obj, clazz) { - if (obj == null) - return false; - if (typeof clazz == "string") { - clazz = Clazz._getDeclared(clazz); - } - if (!clazz) - return false; - if (clazz == String) - return typeof obj == "string"; - - // allows obj to be a class already, from arrayX.getClass().isInstance(y) - return (obj != null && clazz && (obj == clazz || obj instanceof clazz || Clazz.getInheritedLevel(Clazz.getClassName(obj), clazz) >= 0)); -}; - -/**sgurin - * Implements Java's keyword "instanceof" in JavaScript's way **for exception objects**. - * - * calls Clazz.instanceOf if e is a Java exception. If not, try to detect known native - * exceptions, like native NullPointerExceptions and wrap it into a Java exception and - * call Clazz.instanceOf again. if the native exception can't be wrapped, false is returned. - * - * @param obj the object to be tested - * @param clazz the class to be checked - * @return whether the object is an instance of the class - * @author: sgurin - */ -Clazz.exceptionOf = function(e, clazz) { - if(e.__CLASS_NAME__) { - if (typeof clazz == "string") { - var c = Clazz._getDeclared(clazz); - if (!c) return false; - clazz = c; - } - return Clazz.instanceOf(e, clazz); - } - if (!e.getMessage) { - // Firefox at least now has a nice stack report - e.getMessage = function() {return "" + e + (e.stack ? "\n" + e.stack : "")}; - } - if (!e.printStackTrace) { - e.printStackTrace = function(){System.err.println("" + e)}; - } - if(clazz == Error) { - if (("" + e).indexOf("Error") < 0) - return false; - System.out.println (Clazz.getStackTrace()); - return true; - } - // everything here is a Java Exception, not a Java Error - return (clazz == Exception || clazz == Throwable - || clazz == NullPointerException && _isNPEExceptionPredicate(e)); -}; - - - -/** - * Call super method of the class. - * The same effect as Java's expression: - * super.*() - * - * @param objThis host object - * @param clazzThis class of declaring method scope. It's hard to determine - * which super class is right class for "super.*()" call when it's in runtime - * environment. For example, - * 1. ClasssA has method #run() - * 2. ClassB extends ClassA overriding method #run() with "super.run()" call - * 3. ClassC extends ClassB - * 4. objC is an instance of ClassC - * Now we have to decide which super #run() method is to be invoked. Without - * explicit clazzThis parameter, we only know that objC.getClass() is ClassC - * and current method scope is #run(). We do not known we are in scope - * ClassA#run() or scope of ClassB#run(). if ClassB is given, Clazz can search - * all super methods that are before ClassB and get the correct super method. - * This is the reason why there must be an extra clazzThis parameter. - * @param funName method name to be called - * @param funParams Array of method parameters - */ -/* public */ -Clazz.superCall = function(objThis, clazzThis, funName, funParams) { - var fx = null; - var i = -1; - var clazzFun = objThis[funName]; - if (clazzFun) { - if (clazzFun.claxxOwner) { - // claxxOwner is a mark for methods that is single. - if (clazzFun.claxxOwner !== clazzThis) { - // This is a single method, call directly! - fx = clazzFun; - - } - } else if (!clazzFun.stacks && !(clazzFun.lastClaxxRef - && clazzFun.lastClaxxRef.prototype[funName] - && clazzFun.lastClaxxRef.prototype[funName].stacks)) { // super.toString - fx = clazzFun; - } else { // normal wrapped method - var stacks = clazzFun.stacks; - if (!stacks) - stacks = clazzFun.lastClaxxRef.prototype[funName].stacks; - for (i = stacks.length; --i >= 0;) { - /* - * Once super call is computed precisely, there are no need - * to calculate the inherited level but just an equals - * comparision - */ - //var level = Clazz.getInheritedLevel (clazzThis, stacks[i]); - if (clazzThis === stacks[i]) { // level == 0 - if (i > 0) { - fx = stacks[--i].prototype[funName]; - } else { - /* - * Will this case be reachable? - * March 4, 2006 - * Should never reach here if all things are converted - * by Java2Script - */ - fx = stacks[0].prototype[funName]["\\unknown"]; - } - break; - } else if (Clazz.getInheritedLevel (clazzThis, stacks[i]) > 0) { - fx = stacks[i].prototype[funName]; - break; - } - } // end of for loop - } // end of normal wrapped method - } // end of clazzFun - if (!fx) { - if (funName != "construct") { - Clazz.alert (["j2slib","no class found",(funParams).typeString]) - newMethodNotFoundException(objThis, clazzThis, funName, - Clazz.getParamsType(funParams).typeString); - } - /* there are members which are initialized out of the constructor */ - /* No super constructor! */ - return; - } - /* there are members which are initialized out of the constructor */ - if (i == 0 && funName == "construct") { - var ss = clazzFun.stacks; - if (ss && !ss[0].superClazz && ss[0].con$truct) - ss[0].con$truct.apply (objThis, []); - } - /*# {$no.debug.support} >>x #*/ - /* not used in Jmol - if (Clazz.tracingCalling) { - var caller = arguments.callee.caller; - if (caller === Clazz.superConstructor) { - caller = caller.arguments.callee.caller; - } - Clazz._callingStackTraces.push(new Clazz.callingStack (caller, clazzThis)); - var ret = fx.apply (objThis, (funParams == null) ? [] : funParams); - Clazz._callingStackTraces.pop(); - return ret; - } - */ - /*# x<< #*/ - return fx.apply (objThis, funParams || []); -}; - -/** - * Call super constructor of the class. - * The same effect as Java's expression: - * super() - */ -/* public */ -Clazz.superConstructor = function(objThis, clazzThis, funParams) { - Clazz.superCall (objThis, clazzThis, "construct", funParams); - /* If there are members which are initialized out of the constructor */ - if (clazzThis.con$truct) { - clazzThis.con$truct.apply (objThis, []); - } -}; - -/** - * Class for null with a given class as to be casted. - * This class will be used as an implementation of Java's casting way. - * For example, - * this.call ((String) null); - */ -/* public */ -Clazz.CastedNull = function(asClazz) { - if (asClazz) { - if (asClazz instanceof String) { - this.clazzName = asClazz; - } else if (asClazz instanceof Function) { - this.clazzName = Clazz.getClassName (asClazz, true); - } else { - this.clazzName = "" + asClazz; - } - } else { - this.clazzName = "Object"; - } - this.toString = function(){ - return null; - }; - this.valueOf = function(){ - return null; - }; -}; - -/** - * API for Java's casting null. - * @see Clazz.CastedNull - * - * @param asClazz given class - * @return an instance of class Clazz.CastedNull - */ -/* public */ -Clazz.castNullAs = function(asClazz) { - return new Clazz.CastedNull (asClazz); -}; - -/////////////////////////// Exception handling //////////////////////////// - -/* - * Use to mark that the Throwable instance is created or not. - * - * Called from java.lang.Throwable, as defined in JSmolJavaExt.js - * - * The underscore is important - it tells the JSmol ANT task to NOT - * turn this into Clazz_initializingException, because coreBottom2.js does - * not include that call, and so Google Closure Compiler does not minify it. - * - */ -/* public */ -Clazz._initializingException = false; - -/** - * BH: used in Throwable - * - */ -/* public */ -Clazz._callingStackTraces = []; - -/** - * MethodException will be used as a signal to notify that the method is - * not found in the current clazz hierarchy. - */ -/* private */ -var MethodException = function(){ - this.toString = function(){ - return "J2S MethodException"; - }; -}; -/* private */ -//var MethodNotFoundException = function(){ -// this.toString = function(){ -// return "J2S MethodNotFoundException"; -// }; -//}; - - var _isNPEExceptionPredicate; - -/* super private */ -;(function() { - /* sgurin: native exception detection mechanism. Only NullPointerException detected and wrapped to java excepions */ - /** private utility method for creating a general regexp that can be used later - * for detecting a certain kind of native exceptions. use with error messages like "blabla IDENTIFIER blabla" - * @param msg String - the error message - * @param spliterName String, must be contained once in msg - * spliterRegex String, a string with the regexp literal for identifying the spitter in exception further error messages. - */ - // reproduce NullPointerException for knowing how to detect them, and create detector function Clazz._isNPEExceptionPredicate - var $$o$$ = null; - - try { - $$o$$.hello(); - } catch (e) { - var _ex_reg = function(msg, spliterName, spliterRegex) { - if(!spliterRegex) - spliterRegex="[^\\s]+"; - var idx = msg.indexOf (spliterName), - str = msg.substring (0, idx) + spliterRegex + msg.substring(idx + spliterName.length), - regexp = new RegExp("^"+str+"$"); - return regexp; - }; - if(/Opera[\/\s](\d+\.\d+)/.test(navigator.userAgent)) {// opera throws an exception with fixed messages like "Statement on line 23: Cannot convert undefined or null to Object Backtrace: Line....long text... " - var idx1 = e.message.indexOf(":"), idx2 = e.message.indexOf(":", idx1+2); - var _NPEMsgFragment = e.message.substr(idx1+1, idx2-idx1-20); - _isNPEExceptionPredicate = function(e) { return e.message.indexOf(_NPEMsgFragment)!=-1; }; - } else if(navigator.userAgent.toLowerCase().indexOf("webkit")!=-1) { //webkit, google chrome prints the property name accessed. - var _exceptionNPERegExp = _ex_reg(e.message, "hello"); - _isNPEExceptionPredicate = function(e) { return _exceptionNPERegExp.test(e.message); }; - } else {// ie, firefox and others print the name of the object accessed: - var _exceptionNPERegExp = _ex_reg(e.message, "$$o$$"); - _isNPEExceptionPredicate = function(e) { return _exceptionNPERegExp.test(e.message); }; - } - }; -})(); - -/** - * BH need to limit this, as JavaScript call stack may be recursive - */ -Clazz.getStackTrace = function(n) { - n || (n = 25); - // updateNode and updateParents cause infinite loop here - var s = "\n"; - var c = arguments.callee; - var showParams = (n < 0) - if (showParams) - n = -n; - try { - for (var i = 0; i < n; i++) { - if (!(c = c.caller)) - break; - var sig = (c.toString ? c.toString().substring(0, c.toString().indexOf("{")) : ""); - s += i + " " + (c.exName ? (c.claxxOwner ? c.claxxOwner.__CLASS_NAME__ + "." : "") + c.exName + sig.replace(/function /,""): sig) + "\n"; - if (c == c.caller) { - s += "\n"; - break; - } - if (showParams) { - var args = c.arguments; - for (var j = 0; j < args.length; j++) { - var sa = "" + args[j]; - if (sa.length > 60) - sa = sa.substring(0, 60) + "..."; - s += " args[" + j + "]=" + sa.replace(/\s+/g," ") + "\n"; - } - } - } - }catch(e){} - return s; -} - -///////////////////// method creation //////////////////////////////// - -/** - * Make constructor for the class with the given function body and parameters - * signature. - * - * @param clazzThis host class - * @param funBody constructor body - * @param funParams constructor parameters signature - */ -/* public */ -Clazz.makeConstructor = function(clazzThis, funBody, funParams) { - Clazz.defineMethod (clazzThis, "construct", funBody, funParams); - if (clazzThis.con$truct) { - clazzThis.con$truct.index = clazzThis.con$truct.stacks.length; - } - //clazzThis.con$truct = clazzThis.prototype.con$truct = null; -}; - -/** - * Override constructor for the class with the given function body and - * parameters signature. - * - * @param clazzThis host class - * @param funBody constructor body - * @param funParams constructor parameters signature - */ -/* public */ -Clazz.overrideConstructor = function(clazzThis, funBody, funParams) { - Clazz.overrideMethod (clazzThis, "construct", funBody, funParams); - if (clazzThis.con$truct) { - clazzThis.con$truct.index = clazzThis.con$truct.stacks.length; - } - //clazzThis.con$truct = clazzThis.prototype.con$truct = null; -}; - - -/* - * Define method for the class with the given method name and method - * body and method parameter signature. - * - * @param clazzThis host class in which the method to be defined - * @param funName method name - * @param funBody function object, e.g function(){ ... } - * @param funParams paramether signature, e.g ["string", "number"] - * @return method of the given name. The method may be funBody or a wrapper - * of the given funBody. - */ -/* public */ -Clazz.defineMethod = function(clazzThis, funName, funBody, funParams) { - //if (Clazz.assureInnerClass) - //Clazz.assureInnerClass(clazzThis, funBody); - funBody.exName = funName; - var fpName = formatParameters(funParams); - var proto = clazzThis.prototype; - var f$ = proto[funName]; - if (Clazz._Loader._checkLoad) - checkDuplicate(clazzThis, funName, fpName); - if (!f$ || (f$.claxxOwner === clazzThis && f$.funParams == fpName)) { - // property "funParams" will be used as a mark of only-one method - funBody.funParams = fpName; - funBody.claxxOwner = clazzThis; - funBody.exClazz = clazzThis; // make it traceable - return addProto(proto, funName, funBody); - } - // we have found a duplicate - var oldFun = null; - var oldStacks = f$.stacks; - if (!oldStacks) { - /* method is not defined by Clazz.defineMethod() */ - oldStacks = []; - oldFun = f$; - if (f$.claxxOwner) { - oldStacks[0] = oldFun.claxxOwner; - } - } - /* - * Method that is already defined in super class will be overridden - * with a new proxy method with class hierarchy stored in a stack. - * That is to say, the super methods are lost in this class' proxy - * method. - * When method are being called, methods defined in the new proxy - * method will be searched through first. And if no method fitted, - * it will then try to search method in the super class stacks. - */ - if (!f$.stacks || f$.claxxReference !== clazzThis) { - //Generate a new delegating method for the class - var id = ++SAEMid; - //console.log("SAEM " + clazzThis.__CLASS_NAME__ + "." + funName); - var delegate = function(){ - return searchAndExecuteMethod(id, this, arguments.callee.claxxReference, arguments.callee.methodName, arguments); - }; - delegate.methodName = funName; - delegate.claxxReference = clazzThis; - f$ = addProto(proto, funName, delegate); - // Keep the class inheritance stacks - var arr = []; - for (var i = 0; i < oldStacks.length; i++) - arr[i] = oldStacks[i]; - f$.stacks = arr; - } - var ss = f$.stacks; - if (findArrayItem(ss, clazzThis) < 0) ss.push(clazzThis); - - if (oldFun) { - if (oldFun.claxxOwner === clazzThis) { - f$[oldFun.funParams] = oldFun; - oldFun.claxxOwner = null; - // property "funParams" will be used as a mark of only-one method - oldFun.funParams = null; // null ? safe ? // safe for != null - } else if (!oldFun.claxxOwner) { - /* - * The function is not defined Clazz.defineMethod(). - * Try to fixup the method ... - * As a matter of lost method information, I just suppose - * the method to be fixed is with void parameter! - */ - f$["\\unknown"] = oldFun; - } - } - funBody.exClazz = clazzThis; // make it traceable - f$[fpName] = funBody; - return f$; -}; - -duplicatedMethods = {}; - -var checkDuplicate = function(clazzThis, funName, fpName) { - var proto = clazzThis.prototype; - var f$ = proto[funName]; - if (f$ && (f$.claxxOwner || f$.claxxReference) === clazzThis) { - key = clazzThis.__CLASS_NAME__ + "." + funName + fpName; - var m = duplicatedMethods[key]; - if (m) { - var s = "Warning! Duplicate method found for " + key; - System.out.println(s); - Clazz.alert(s); - duplicatedMethods[key] = m + 1; - } else { - duplicatedMethods[key] = 1; - } - } -} - -Clazz.showDuplicates = function(quiet) { - var s = ""; - var a = duplicatedMethods; - var n = 0; - for (var key in a) - if (a[key] > 1) { - s += a[key] + "\t" + key + "\n"; - n++; - } - s = "Duplicates: " + n + "\n\n" + s; - System.out.println(s); - if (!quiet) - alert(s); -} - -var findArrayItem = function(arr, item) { - if (arr && item) - for (var i = arr.length; --i >= 0;) - if (arr[i] === item) - return i; - return -1; -} - -var removeArrayItem = function(arr, item) { - var i = findArrayItem(arr, item); - if (i >= 0) { - var n = arr.length - 1; - for (; i < n; i++) - arr[i] = arr[i + 1]; - arr.length--; - return true; - } -} - -/* - * Other developers may need to extend this formatParameters method - * to deal complicated situation. - */ -/* protected */ -var formatParameters = function(funParams) { - return (funParams ? funParams.replace (/~([NABSO])/g, - function($0, $1) { - switch ($1) { - case 'N': - return "n"; - case 'B': - return "b"; - case 'S': - return "String"; - case 'O': - return "Object"; - case 'A': - return "Array"; - } - return "Unknown"; - }).replace (/\s+/g, "").replace (/^|,/g, "\\").replace (/\$/g, "org.eclipse.s") : "\\void"); -}; - -/* - * Override the existed methods which are in the same name. - * Overriding methods is provided for the purpose that the JavaScript - * does not need to search the whole hierarchied methods to find the - * correct method to execute. - * Be cautious about this method. Incorrectly using this method may - * break the inheritance system. - * - * @param clazzThis host class in which the method to be defined - * @param funName method name - * @param funBody function object, e.g function(){ ... } - * @param funParams paramether signature, e.g ["string", "number"] - */ -/* public */ -Clazz.overrideMethod = function(clazzThis, funName, funBody, funParams) { - //if (Clazz.assureInnerClass) Clazz.assureInnerClass (clazzThis, funBody); - funBody.exName = funName; - var fpName = formatParameters(funParams); - if (Clazz._Loader._checkLoad) - checkDuplicate(clazzThis, funName, fpName); - /* - * Replace old methods with new method. No super methods are kept. - */ - funBody.funParams = fpName; - funBody.claxxOwner = clazzThis; - return addProto(clazzThis.prototype, funName, funBody); -}; - -////////////// Overridden and Overloaded Java Method Handling ////////////////// -// SAEM (SearchAndExecuteMethod) -// adapted by BH -// - -/* - * BH Clazz.getProfile monitors exactly what is being delegated with SAEM, - * which could be a bottle-neck for function calling. - * This is critical for performance optimization. - */ - - var __signatures = ""; - -Clazz.getProfile = function() { - var s = ""; - if (_profile) { - var l = []; - for (var i in _profile) { - var n = "" + _profile[i]; - l.push(" ".substring(n.length) + n + "\t" + i); - } - s = l.sort().reverse().join("\r\n"); - _profile = {}; - } - return s; //+ __signatures; -} - -var addProfile = function(c, f, p, id) { - var s = c.__CLASS_NAME__ + " " + f + " ";// + JSON.stringify(p); - if (__signatures.indexOf(s) < 0) - __signatures += s + "\n"; - _profile[s] || (_profile[s] = 0); - _profile[s]++; -} - -/** - * Called also by Throwable - * -/* public */ -Clazz.getParamsType = function(funParams) { - // bh: optimization here for very common cases - var n = funParams.length; - switch (n) { - case 0: - var params = ["void"]; - params.typeString = "\\void"; - return params; - case 1: - // BH just so common - switch (typeof obj) { - case "number": - var params = ["n"]; - params.typeString = "\\n"; - return params; - case "boolean": - var params = ["b"]; - params.typeString = "\\b"; - return params; - } - } - - var params = []; - params.hasCastedNull = false; - if (funParams) { - for (var i = 0; i < n; i++) { - params[i] = Clazz.getClassName (funParams[i]); - if (funParams[i] instanceof Clazz.CastedNull) { - params.hasCastedNull = true; - } - } - } - params.typeString = "\\" + params.join ('\\'); - return params; -}; - -var SAEMid = 0; -//xxxSAEMlist = ""; - -//var SAEMarray = []; -/** - * BH: OK, this was an idea that doesn't work. The idea was to tag SAEM calls - * and then refer back to an array. But the id number cannot be put in the right place. - * - * Say we have this: - * - * StringBuffer sb = new StringBuffer(); - * sb.append("").append(1); - * - * Here we have two different append methods to call. They are saved under two - * names: StringBuffer.prototype.append["\\String"] - * and StringBuffer.prototype.append["\\Number"] - * - * The job of generateDelegatingMethod is to discriminate between those two. We can do - * that, but the real issue is that we have to do that EVERY time a call is made. - * This is a problem that must be handled at compile time. There is no way to - * make .append("") to go one way the first time and another way the second time. - * What we need at run time is something like this: - * - * Clazz.delegate(sb.append,1,[""]) and Clazz.delegate(sb.append,2,[1]) - * The we would be able to log those numbers at run time and refer to them. - * - * The only real way to avoid SAEM is: - * - * 1) to never call super() -- always call a differently named function in a superclass. - * 2) don't overload functions - * - */ - - -/** - * Search the given class prototype, find the method with the same - * method name and the same parameter signatures by the given - * parameters, and then run the method with the given parameters. - * - * @param objThis the current host object - * @param claxxRef the current host object's class - * @param fxName the method name - * @param funParams the given arguments - * @return the result of the specified method of the host object, - * the return maybe void. - * @throws MethodNotFoundException if no matched method is found - */ -/* protected */ -var searchAndExecuteMethod = function(id, objThis, claxxRef, fxName, args, _saem) { - -// var fx = SAEMarray[id]; -// if (fx) { -// return fx.apply(objThis, args); -// } - - - fx = objThis[fxName]; - var params = Clazz.getParamsType(args); - - -//var s = "SAEM " + claxxRef.__CLASS_NAME__ + "." + fxName + "(" + params+ ")\n"; -//if (xxxSAEMlist.length > 300)xxxSAEMlist = ""; -//xxxSAEMlist += s; - - - if (!fx) - try {System.out.println(Clazz.getStackTrace(5))} catch (e){} - _profile && addProfile(claxxRef, fxName, params, id); - // Cache last matched method - if (fx.lastParams == params.typeString && fx.lastClaxxRef === claxxRef) { - var methodParams; - if (params.hasCastedNull) { - methodParams = []; - // For Clazz.CastedNull instances, the type name is - // already used to indentified the method in searchMethod. - for (var k = 0; k < args.length; k++) - methodParams[k] = (args[k] instanceof Clazz.CastedNull ? null : args[k]); - } else { -// if (fx.lastMethod) SAEMarray[id] = fx.lastMethod; - methodParams = args; - } - return (fx.lastMethod ? fx.lastMethod.apply(objThis, methodParams) : null); - } - fx.lastParams = params.typeString; - fx.lastClaxxRef = claxxRef; - - var stacks = fx.stacks; - if (!stacks) - stacks = claxxRef.prototype[fxName].stacks; - var length = stacks.length; - - /* - * Search the inheritance stacks to get the given class' function - */ - var began = false; // began to search its super classes - for (var i = length; --i >= 0;) { - if (began || stacks[i] === claxxRef) { - /* - * First try to search method within the same class scope - * with stacks[i] === claxxRef - */ - var clazzFun = stacks[i].prototype[fxName]; - var ret = tryToSearchAndExecute(id, fxName, objThis, clazzFun, params, - args, fx); - if (!(ret instanceof MethodException)) { - return ret; - } - /* - * As there are no such methods in current class, Clazz will try - * to search its super class stacks. Here variable began indicates - * that super searchi is began, and there is no need checking - * stacks[i] === claxxRef - */ - began = true; - } // end of if - } // end of for - if ("construct" == fxName) { - /* - * For non existed constructors, just return without throwing - * exceptions. In Java codes, extending Object can call super - * default Object#constructor, which is not defined in JS. - */ - return; - } - newMethodNotFoundException(objThis, claxxRef, - fxName, params.typeString); -}; - - -/* private */ -var tryToSearchAndExecute = function(id, fxName, objThis, clazzFun, params, args, fx, _ttsaem) { - var method = []; - var generic = true; - for (var fn in clazzFun) { - if (fn.charCodeAt(0) == 92) { // 92 == '\\'.charCodeAt (0) - var ps = fn.substring(1).split("\\"); - (ps.length == params.length) && method.push(ps); - generic = false; - continue; - } - /* - * When there is only one method in the class, use the args - * to identify the parameter type. - * - * AbstractCollection.remove (Object) - * AbstractList.remove (int) - * ArrayList.remove (int) - * - * Then calling #remove (Object) method on ArrayList instance will - * need to search up to the AbstractCollection.remove (Object), - * which contains only one method. - */ - /* - * See Clazz#defineMethod --Mar 10, 2006, josson - */ - if (generic && fn == "funParams" && clazzFun.funParams) { - fn = clazzFun.funParams; - var ps = fn.substring(1).split ("\\"); - (ps.length == params.length) && (method[0] = ps); - break; - } - } - var debug = false;//(method.length > 1 && method.join().indexOf("Listen")< 0 && params.join().indexOf("Null") >= 0) - if (debug)alert(fxName + " -- " + method.join("|") + " -- searching for method with " + params) - if (method.length == 0 || !(method = searchMethod(method, params, debug))) - return new MethodException(); - if (debug) alert("OK: \\" + method) - var f = (generic ? clazzFun : clazzFun["\\" + method]); - //if (generic) - //{ /* Use the generic method */ - /* - * Will this case be reachable? - * March 4, 2006 josson - * - * Reachable for calling #remove (Object) method on - * ArrayList instance - * May 5, 2006 josson - */ - var methodParams = null; - if (params.hasCastedNull) { - methodParams = []; - for (var k = 0; k < args.length; k++) { - if (args[k] instanceof Clazz.CastedNull) { - /* - * For Clazz.CastedNull instances, the type name is - * already used to indentify the method in searchMethod. - */ - methodParams[k] = null; - } else { - methodParams[k] = args[k]; - } - } - } else { - methodParams = args; - } - fx.lastMethod = f; - //if (!params.hasCastedNull) SAEMarray[id] = f; - return f.apply(objThis, methodParams); -}; - -/** - * Search the existed polymorphic methods to get the matched method with - * the given parameter types. - * - * @param existedMethods Array of string which contains method parameters - * @param paramTypes Array of string that is parameter type. - * @return string of method parameters seperated by "\\" - */ -/* private */ -var searchMethod = function(roundOne, paramTypes, debug) { - -// Filter out all the fitted methods for the given parameters - var roundTwo = []; - var len = roundOne.length; - for (var i = 0; i < len; i++) { - var fittedLevel = []; - var isFitted = true; - var len2 = roundOne[i].length; - for (var j = 0; j < len2; j++) { - - fittedLevel[j] = Clazz.getInheritedLevel (paramTypes[j], - roundOne[i][j]); - //if (debug)alert([paramTypes[j],fittedLevel[j],roundOne[i][j]]) - if (fittedLevel[j] < 0) { - isFitted = false; - break; - } - } - if (isFitted) { - fittedLevel[paramTypes.length] = i; // Keep index for later use - roundTwo.push(fittedLevel); - } - } - if (roundTwo.length == 0) - return null; - // Find out the best method according to the inheritance. - var resultTwo = roundTwo; - var min = resultTwo[0]; - for (var i = 1; i < resultTwo.length; i++) { - var isVectorLesser = true; - for (var j = 0; j < paramTypes.length; j++) { - if (min[j] < resultTwo[i][j]) { - isVectorLesser = false;; - break; - } - } - if (isVectorLesser) - min = resultTwo[i]; - } - var index = min[paramTypes.length]; // Get the previously stored index - /* - * Return the method parameters' type string as indentifier of the - * choosen method. - */ - return roundOne[index].join ('\\'); -}; - -////////////////////////////////// package loading /////////////////////// - -/* - * all root packages. e.g. java.*, org.*, com.* - */ -/* protected */ -Clazz.allPackage = {}; - -Clazz.lastPackageName = null; -Clazz.lastPackage = null; - -/* protected */ -Clazz.unloadedClasses = []; - -/* public */ -Clazz.declarePackage = function(pkgName) { - if (Clazz.lastPackageName == pkgName) - return Clazz.lastPackage; - if (pkgName && pkgName.length) { - var pkgFrags = pkgName.split (/\./); - var pkg = Clazz.allPackage; - for (var i = 0; i < pkgFrags.length; i++) { - if (!pkg[pkgFrags[i]]) { - pkg[pkgFrags[i]] = { - __PKG_NAME__ : (pkg.__PKG_NAME__ ? - pkg.__PKG_NAME__ + "." + pkgFrags[i] : pkgFrags[i]) - }; - // pkg[pkgFrags[i]] = {}; - if (i == 0) { - // eval ... - Clazz.setGlobal(pkgFrags[i], pkg[pkgFrags[i]]); - } - } - pkg = pkg[pkgFrags[i]] - } - Clazz.lastPackageName = pkgName; - Clazz.lastPackage = pkg; - return pkg; - } -}; - -/* protected */ -Clazz.evalType = function(typeStr, isQualified) { - var idx = typeStr.lastIndexOf("."); - if (idx != -1) { - var pkgName = typeStr.substring (0, idx); - var pkg = Clazz.declarePackage (pkgName); - var clazzName = typeStr.substring (idx + 1); - return pkg[clazzName]; - } - if (isQualified) - return window[typeStr]; - switch (typeStr) { - case "string": - return String; - case "number": - return Number; - case "object": - return Clazz._O; - case "boolean": - return Boolean; - case "function": - return Function; - case "void": - case "undefined": - case "unknown": - return typeStr; - case "NullObject": - return NullObject; - default: - return window[typeStr]; - } -}; - -/** - * Define a class or interface. - * - * @param qClazzName String presents the qualified name of the class - * @param clazzFun Function of the body - * @param clazzParent Clazz to inherit from, may be null - * @param interfacez Clazz may implement one or many interfaces - * interfacez can be Clazz object or Array of Clazz objects. - * @return Ruturn the modified Clazz object - */ -/* public */ -Clazz.defineType = function(qClazzName, clazzFun, clazzParent, interfacez) { - var cf = Clazz.unloadedClasses[qClazzName]; - if (cf) { - clazzFun = cf; - } - var idx = qClazzName.lastIndexOf ("."); - if (idx != -1) { - var pkgName = qClazzName.substring (0, idx); - var pkg = Clazz.declarePackage (pkgName); - var clazzName = qClazzName.substring (idx + 1); - if (pkg[clazzName]) { - // already defined! Should throw exception! - return pkg[clazzName]; - } - pkg[clazzName] = clazzFun; - } else { - if (window[qClazzName]) { - // already defined! Should throw exception! - return window[qClazzName]; - } - Clazz.setGlobal(qClazzName, clazzFun); - } - Clazz.decorateAsType(clazzFun, qClazzName, clazzParent, interfacez); - /*# {$no.javascript.support} >>x #*/ - var iFun = Clazz._innerFunctions; - clazzFun.defineMethod = iFun.defineMethod; - clazzFun.defineStaticMethod = iFun.defineStaticMethod; - clazzFun.makeConstructor = iFun.makeConstructor; - /*# x<< #*/ - return clazzFun; -}; - -var isSafari = (navigator.userAgent.indexOf ("Safari") != -1); -var isSafari4Plus = false; -if (isSafari) { - var ua = navigator.userAgent; - var verIdx = ua.indexOf("Version/"); - if (verIdx != -1) { - var verStr = ua.substring(verIdx + 8); - var verNumber = parseFloat(verStr); - isSafari4Plus = verNumber >= 4.0; - } -} - -/* public */ -Clazz.instantialize = function(objThis, args) { - - - if (args && args.length == 1 && args[0] - && args[0] instanceof args4InheritClass) { - return; - } - if (objThis instanceof Number) { - objThis.valueOf = function(){ - return this; - }; - } - if (isSafari4Plus) { // Fix bug of Safari 4.0+'s over-optimization - var argsClone = []; - for (var k = 0; k < args.length; k++) { - argsClone[k] = args[k]; - } - args = argsClone; - } - - var c = objThis.construct; // the actual constructor Xxx() {...} - if (c) { - if (!objThis.con$truct) { // no need to init fields - c.apply (objThis, args); - } else if (!objThis.getClass().superClazz) { // the base class - objThis.con$truct.apply (objThis, []); - c.apply (objThis, args); - } else if ((c.claxxOwner - && c.claxxOwner === objThis.getClass()) - || (c.stacks - && c.stacks[c.stacks.length - 1] == objThis.getClass())) { - /* - * This #construct is defined by this class itself. - * #construct will call Clazz.superConstructor, which will - * call #con$truct back - */ - c.apply (objThis, args); - } else { // constructor is a super constructor - if (c.claxxOwner && !c.claxxOwner.superClazz - && c.claxxOwner.con$truct) { - c.claxxOwner.con$truct.apply (objThis, []); - } else if (c.stacks && c.stacks.length == 1 - && !c.stacks[0].superClazz) { - c.stacks[0].con$truct.apply (objThis, []); - } - c.apply (objThis, args); - objThis.con$truct.apply (objThis, []); - } - } else if (objThis.con$truct) { - objThis.con$truct.apply (objThis, []); - } -}; - -/** - * Once there are other methods registered to the Function.prototype, - * those method names should be add to the following Array. - */ -/* - * static final member of interface may be a class, which may - * be function. - */ -/* protected */ -Clazz.innerFunctionNames = [ - "isInstance", "equals", "hashCode", /*"toString",*/ "getName", "getCanonicalName", "getClassLoader", "getResource", "getResourceAsStream" /*# {$no.javascript.support} >>x #*/, "defineMethod", "defineStaticMethod", - "makeConstructor" /*# x<< #*/ -]; - -/* - * Static methods - */ -Clazz._innerFunctions = { - /* - * Similar to Object#equals - */ - - isInstance: function(c) { - return Clazz.instanceOf(c, this); - }, - - equals : function(aFun) { - return this === aFun; - }, - - hashCode : function(){ - return this.getName().hashCode(); - }, - - toString : function(){ - return "class " + this.getName(); - }, - - /* - * Similar to Class#getName - */ - getName : function(){ - return Clazz.getClassName (this, true); - }, - getCanonicalName : function(){ - return this.__CLASS_NAME__; - }, - getClassLoader : function(){ - var clazzName = this.__CLASS_NAME__; - var baseFolder = Clazz._Loader.getClasspathFor(clazzName); - var x = baseFolder.lastIndexOf (clazzName.replace (/\./g, "/")); - if (x != -1) { - baseFolder = baseFolder.substring (0, x); - } else { - baseFolder = Clazz._Loader.getClasspathFor(clazzName, true); - } - var loader = Clazz._Loader.requireLoaderByBase(baseFolder); - loader.getResourceAsStream = Clazz._innerFunctions.getResourceAsStream; - loader.getResource = Clazz._innerFunctions.getResource; // BH - return loader; - }, - - getResource : function(name) { - var stream = this.getResourceAsStream(name); - return (stream ? stream.url : null); - }, - - getResourceAsStream : function(name) { - if (!name) - return null; - name = name.replace (/\\/g, '/'); - var baseFolder = null; - var fname = name; - var clazzName = this.__CLASS_NAME__; - if (arguments.length == 2 && name.indexOf ('/') != 0) { // additional argument - name = "/" + name; - } - if (name.indexOf ('/') == 0) { - //is.url = name.substring (1); - if (arguments.length == 2) { // additional argument - baseFolder = arguments[1]; - if (!baseFolder) - baseFolder = Clazz.binaryFolders[0]; - } else if (Clazz._Loader) { - baseFolder = Clazz._Loader.getClasspathFor(clazzName, true); - } - if (!baseFolder) { - fname = name.substring (1); - } else { - baseFolder = baseFolder.replace (/\\/g, '/'); - var length = baseFolder.length; - var lastChar = baseFolder.charAt (length - 1); - if (lastChar != '/') { - baseFolder += "/"; - } - fname = baseFolder + name.substring (1); - } - } else { - if (this.base) { - baseFolder = this.base; - } else if (Clazz._Loader) { - baseFolder = Clazz._Loader.getClasspathFor(clazzName); - var x = baseFolder.lastIndexOf (clazzName.replace (/\./g, "/")); - if (x != -1) { - baseFolder = baseFolder.substring (0, x); - } else { - //baseFolder = null; - var y = -1; - if (baseFolder.indexOf (".z.js") == baseFolder.length - 5 - && (y = baseFolder.lastIndexOf ("/")) != -1) { - baseFolder = baseFolder.substring (0, y + 1); - var pkgs = clazzName.split (/\./); - for (var k = 1; k < pkgs.length; k++) { - var pkgURL = "/"; - for (var j = 0; j < k; j++) { - pkgURL += pkgs[j] + "/"; - } - if (pkgURL.length > baseFolder.length) { - break; - } - if (baseFolder.indexOf (pkgURL) == baseFolder.length - pkgURL.length) { - baseFolder = baseFolder.substring (0, baseFolder.length - pkgURL.length + 1); - break; - } - } - } else { - baseFolder = Clazz._Loader.getClasspathFor(clazzName, true); - } - } - } else { - var bins = Clazz.binaryFolders; - if (bins && bins.length) { - baseFolder = bins[0]; - } - } - if (!baseFolder) - baseFolder = "j2s/"; - baseFolder = baseFolder.replace (/\\/g, '/'); - var length = baseFolder.length; - var lastChar = baseFolder.charAt (length - 1); - if (lastChar != '/') { - baseFolder += "/"; - } - if (this.base) { - fname = baseFolder + name; - } else { - var idx = clazzName.lastIndexOf ('.'); - if (idx == -1 || this.base) { - fname = baseFolder + name; - } else { - fname = baseFolder + clazzName.substring (0, idx) - .replace (/\./g, '/') + "/" + name; - } - } - } - var url = null; - try { - if (fname.indexOf(":/") < 0) { - var d = document.location.href.split("?")[0].split("/"); - d[d.length - 1] = fname; - fname = d.join("/"); - } - url = new java.net.URL(fname); - } catch (e) { - } - var data = (url == null ? null : Jmol._getFileData(fname.toString())); - if (!data || data == "error" || data.indexOf("[Exception") == 0) - return null; - var bytes = new java.lang.String(data).getBytes(); - var is = new java.io.BufferedInputStream ( new java.io.ByteArrayInputStream (bytes)); - is.url = url; - return is; - }/*# {$no.javascript.support} >>x #*/, - - /* - * For JavaScript programmers - */ - defineMethod : function(methodName, funBody, paramTypes) { - Clazz.defineMethod (this, methodName, funBody, paramTypes); - }, - - /* - * For JavaScript programmers - */ - defineStaticMethod : function(methodName, funBody, paramTypes) { - Clazz.defineMethod (this, methodName, funBody, paramTypes); - this[methodName] = this.prototype[methodName]; - }, - - /* - * For JavaScript programmers - */ - makeConstructor : function(funBody, paramTypes) { - Clazz.makeConstructor (this, funBody, paramTypes); - } - /*# x<< #*/ -}; - - -var cStack = []; - -/** - * BH: I would like to be able to remove "self.c$" here, but that is tricky. - */ - -Clazz.pu$h = function(c) { - c || (c = self.c$); // old style - c && cStack.push(c); -}; - -Clazz.p0p = function(){ - return cStack.pop(); -}; - -/* protected */ -Clazz.decorateAsClass = function(clazzFun, prefix, name, clazzParent, - interfacez, parentClazzInstance, _decorateAsClass) { - - var prefixName = null; - if (prefix) { - prefixName = prefix.__PKG_NAME__; - if (!prefixName) - prefixName = prefix.__CLASS_NAME__; - } - var qName = (prefixName ? prefixName + "." : "") + name; - - if (Clazz._Loader._classPending[qName]) { - delete Clazz._Loader._classPending[qName]; - Clazz._Loader._classCountOK++; - Clazz._Loader._classCountPending--; - } - if (Clazz._Loader && Clazz._Loader._checkLoad) { - System.out.println("decorating class " + prefixName + "." + name); - } - var cf = Clazz.unloadedClasses[qName]; - if (cf) { - clazzFun = cf; - } - var qName = null; - decorateFunction(clazzFun, prefix, name); - if (parentClazzInstance) { - Clazz.inheritClass (clazzFun, clazzParent, parentClazzInstance); - } else if (clazzParent) { - Clazz.inheritClass (clazzFun, clazzParent); - } - if (interfacez) { - Clazz.implementOf (clazzFun, interfacez); - } - return clazzFun; -}; - -/* private */ -var decorateFunction = function(clazzFun, prefix, name, interfacez) { - var qName; - if (!prefix) { - // e.g. Clazz.declareInterface (null, "ICorePlugin", org.eclipse.ui.IPlugin); - qName = name; - Clazz.setGlobal(name, clazzFun); - } else if (prefix.__PKG_NAME__) { - // e.g. Clazz.declareInterface (org.eclipse.ui, "ICorePlugin", org.eclipse.ui.IPlugin); - qName = prefix.__PKG_NAME__ + "." + name; - prefix[name] = clazzFun; - if (prefix === java.lang) - Clazz.setGlobal(name, clazzFun); - } else { - // e.g. Clazz.declareInterface (org.eclipse.ui.Plugin, "ICorePlugin", org.eclipse.ui.IPlugin); - qName = prefix.__CLASS_NAME__ + "." + name; - prefix[name] = clazzFun; - } - Clazz.extendJO(clazzFun, qName); - var inF = Clazz.innerFunctionNames; - for (var i = 0; i < inF.length; i++) { - clazzFun[inF[i]] = Clazz._innerFunctions[inF[i]]; - } - interfacez && Clazz.implementOf(clazzFun, interfacez); - Clazz._Loader && Clazz._Loader.updateNodeForFunctionDecoration(qName); - return clazzFun; -}; - -/* protected */ -Clazz.declareInterface = function(prefix, name, interfacez, _declareInterface) { - return decorateFunction(function(){}, prefix, name, interfacez); -}; - -/* public */ -Clazz.declareType = function(prefix, name, clazzParent, interfacez, - parentClazzInstance, _declareType) { - return Clazz.decorateAsClass (function(){ - Clazz.instantialize (this, arguments); - }, prefix, name, clazzParent, interfacez, - parentClazzInstance); -}; - -/* public */ -Clazz.declareAnonymous = function(prefix, name, clazzParent, interfacez, - parentClazzInstance, _declareAnonymous) { - return Clazz.decorateAsClass (function(){ - Clazz.prepareCallback(this, arguments); - Clazz.instantialize (this, arguments); - }, prefix, name, clazzParent, interfacez, - parentClazzInstance); -}; - -/* public */ -Clazz.decorateAsType = function(clazzFun, qClazzName, clazzParent, - interfacez, parentClazzInstance, inheritClazzFuns, _decorateAsType) { - Clazz.extendJO(clazzFun, qClazzName); - clazzFun.equals = Clazz._innerFunctions.equals; - clazzFun.getName = Clazz._innerFunctions.getName; - if (inheritClazzFuns) { - for (var i = 0; i < Clazz.innerFunctionNames.length; i++) { - var methodName = Clazz.innerFunctionNames[i]; - clazzFun[methodName] = Clazz._innerFunctions[methodName]; - } - } - if (parentClazzInstance) { - Clazz.inheritClass (clazzFun, clazzParent, parentClazzInstance); - } else if (clazzParent) { - Clazz.inheritClass (clazzFun, clazzParent); - } - interfacez && Clazz.implementOf(clazzFun, interfacez); - return clazzFun; -}; - - -////////////////////////// default package declarations //////////////////////// - -/* sgurin: preserve Number.prototype.toString */ -Number.prototype._numberToString=Number.prototype.toString; - - -Clazz.declarePackage ("java.io"); -//Clazz.declarePackage ("java.lang"); -Clazz.declarePackage ("java.lang.reflect"); // java.lang -Clazz.declarePackage ("java.lang.ref"); // java.lang.ref -java.lang.ref.reflect = java.lang.reflect; -Clazz.declarePackage ("java.util"); -//var reflect = Clazz.declarePackage ("java.lang.reflect"); -Clazz.declarePackage ("java.security"); - - -/* - * Consider these interfaces are basic! - */ -Clazz.declareInterface (java.io,"Closeable"); -Clazz.declareInterface (java.io,"DataInput"); -Clazz.declareInterface (java.io,"DataOutput"); -Clazz.declareInterface (java.io,"Externalizable"); -Clazz.declareInterface (java.io,"Flushable"); -Clazz.declareInterface (java.io,"Serializable"); -Clazz.declareInterface (java.lang,"Appendable"); -Clazz.declareInterface (java.lang,"AutoCloseable");// BH 2023.11.19 -Clazz.declareInterface (java.lang,"CharSequence"); -Clazz.declareInterface (java.lang,"Cloneable"); -Clazz.declareInterface (java.lang,"Comparable"); -Clazz.declareInterface (java.lang,"Iterable"); -Clazz.declareInterface (java.lang,"Runnable"); -Clazz.declareInterface (java.util,"Comparator"); - -java.lang.ClassLoader = { - __CLASS_NAME__ : "ClassLoader" -}; - -/****************************************************************************** - * Copyright (c) 2007 java2script.org and others. - * All rights reserved. This program and the accompanying materials - * are made available under the terms of the Eclipse Public License v1.0 - * which accompanies this distribution, and is available at - * http://www.eclipse.org/legal/epl-v10.html - * - * Contributors: - * Zhou Renjian - initial API and implementation - *****************************************************************************/ -/******* - * @author zhou renjian - * @create March 10, 2006 - *******/ - -/** - * Once ClassExt.js is part of Class.js. - * In order to make the Class.js as small as possible, part of its content - * is moved into this ClassExt.js. - * - * See also http://j2s.sourceforge.net/j2sclazz/ - */ - -/** - * Clazz.MethodNotFoundException is used to notify the developer about calling - * methods with incorrect parameters. - */ -/* protected */ -// Override the Clazz.MethodNotFoundException in Class.js to give details -var newMethodNotFoundException = function(obj, clazz, method, params) { - var paramStr = ""; - if (params) { - paramStr = params.substring (1).replace (/\\/g, ","); - } - var leadingStr = ""; - if (method && method != "construct") { - leadingStr = "Method"; - } else { - leadingStr = "Constructor"; - } - var message = leadingStr + " " + Clazz.getClassName (clazz, true) + "." - + method + "(" + paramStr + ") is not found!"; - throw new java.lang.NoSuchMethodException(message); -}; - -/** - * Prepare "callback" for instance of anonymous Class. - * For example for the callback: - * this.callbacks.MyEditor.sayHello(); - * - * This is specifically for inner classes that are referring to - * outer class methods and fields. - * - * @param objThis the host object for callback - * @param args arguments object. args[0] will be classThisObj -- the "this" - * object to be hooked - * - * Attention: parameters should not be null! - */ -/* protected */ -Clazz.prepareCallback = function(innerObj, args) { - var outerObj = args[0]; - var cbName = "b$"; // "callbacks"; - if (innerObj && outerObj && outerObj !== window) { - var className = Clazz.getClassName(outerObj, true); - var obs = {}; - if (innerObj[cbName]) // must make a copy! - for (var s in innerObj[cbName]) - obs[s] = innerObj[cbName][s]; - innerObj[cbName] = obs; - // all references to outer class and its superclass objects must be here as well - obs[className] = outerObj; - var clazz = Clazz.getClass(outerObj); - while (clazz.superClazz) { - clazz = clazz.superClazz; - /* - * TODO: the following line is SWT-specific! Try to move it out! - */ - // obs[Clazz.getClassName (clazz, true) - // .replace (/org\.eclipse\.swt\./, "$wt.")] = outerObj; - obs[Clazz.getClassName(clazz, true)] = outerObj; - } - var cbs = outerObj[cbName]; - if (cbs) - for (var s in cbs) - obs[s] = cbs[s]; - } - // remove "this" argument - // note that args is an instance of arguments -- NOT an array; does not have the .shift() method! - for (var i = 0; i < args.length - 1; i++) - args[i] = args[i + 1]; - if (args.length > 0) - args.length--; -}; - -/** - * Construct instance of the given inner class. - * - * @param classInner given inner class, alway with name like "*$*" - * @param innerObj this instance which can be used to call back. - * @param finalVars final variables which the inner class may use - * @return the constructed object - * - * @see Clazz#cloneFinals - */ -/* public */ -Clazz.innerTypeInstance = function(clazzInner, innerObj, finalVars) { - if (!clazzInner) - clazzInner = arguments.callee.caller; - var obj; - if (finalVars || innerObj.$finals) { - obj = new clazzInner(innerObj, Clazz.inheritArgs); - // f$ is short for the once choosen "$finals" - if (finalVars) { - if (innerObj.f$) { - var o = {}; - for (var attr in innerObj.f$) - o[attr] = innerObj.f$[attr]; - for (var attr in finalVars) - o[attr] = finalVars[attr]; - obj.f$ = o; - } else { - obj.f$ = finalVars; - } - } else if (innerObj.f$) { - obj.f$ = innerObj.f$; - } - } else { - switch (arguments.length) { - case 3: - return new clazzInner(innerObj); - case 4: - return (innerObj.__CLASS_NAME__ == clazzInner.__CLASS_NAME__ - && arguments[3] === Clazz.inheritArgs ? innerObj : new clazzInner(innerObj, arguments[3])); - case 5: - return new clazzInner(innerObj, arguments[3], arguments[4]); - case 6: - return new clazzInner(innerObj, arguments[3], arguments[4], - arguments[5]); - case 7: - return new clazzInner(innerObj, arguments[3], arguments[4], - arguments[5], arguments[6]); - case 8: - return new clazzInner(innerObj, arguments[3], arguments[4], - arguments[5], arguments[6], arguments[7]); - case 9: - return new clazzInner(innerObj, arguments[3], arguments[4], - arguments[5], arguments[6], arguments[7], arguments[8]); - case 10: - return new clazzInner(innerObj, arguments[3], arguments[4], - arguments[5], arguments[6], arguments[7], arguments[8], - arguments[9]); - default: - //Should construct instance manually. - obj = new clazzInner(innerObj, Clazz.inheritArgs); - break; - } - } - var n = arguments.length - 3; - var args = new Array(n); - for (var i = n; --i >= 0;) - args[i] = arguments[i + 3]; - Clazz.instantialize(obj, args); - return obj; -}; - -/** - * Clone variables whose modifier is "final". - * Usage: var o = Clazz.cloneFinals ("name", name, "age", age); - * - * @return Object with all final variables - */ -/* public */ -Clazz.cloneFinals = function(){ - var o = {}; - var len = arguments.length / 2; - for (var i = len; --i >= 0;) - o[arguments[i + i]] = arguments[i + i + 1]; - return o; -}; - -/** - * Define the enum constant. - * @param classEnum enum type - * @param enumName enum constant - * @param enumOrdinal enum ordinal - * @param initialParams enum constant constructor parameters - * @return return defined enum constant - */ -/* public */ -Clazz.defineEnumConstant = function(clazzEnum, enumName, enumOrdinal, initialParams, clazzEnumExt) { - var o = (clazzEnumExt ? new clazzEnumExt() : new clazzEnum()); - // BH avoids unnecessary calls to SAEM - if (initialParams && initialParams.length) { - o.constructor.apply (o, initialParams); -// Clazz.superConstructor (o, clazzEnum, [enumName, enumOrdinal]); - } -//else { - o.$name = enumName; - o.$ordinal = enumOrdinal; -// } - clazzEnum[enumName] = o; - clazzEnum.prototype[enumName] = o; - if (!clazzEnum["$ values"]) { // BH added - clazzEnum["$ values"] = [] // BH added - clazzEnum.values = function() { // BH added - return this["$ values"]; // BH added - }; // BH added - } - clazzEnum["$ values"].push(o); - return o; -}; - -//////// (int) conversions ////////// - -Clazz.floatToInt = function(x) { - return isNaN(x) ? 0 : x < 0 ? Math.ceil(x) : Math.floor(x); -}; - -Clazz.floatToByte = Clazz.floatToShort = Clazz.floatToLong = Clazz.floatToInt; -Clazz.doubleToByte = Clazz.doubleToShort = Clazz.doubleToLong = Clazz.doubleToInt = Clazz.floatToInt; - -Clazz.floatToChar = function(x) { - return String.fromCharCode (x < 0 ? Math.ceil(x) : Math.floor(x)); -}; - -Clazz.doubleToChar = Clazz.floatToChar; - - - -///////////////////////////////// Array additions ////////////////////////////// -// -// BH: these are necessary for integer processing, especially -// -// - -var getArrayType = function(n, nbits) { - if (!n) n = 0; - if (typeof n == "object") { - var b = n; - } else { - var b = new Array(n); - for (var i = 0; i < n; i++)b[i] = 0 - } - b.BYTES_PER_ELEMENT = nbits >> 3; - b._fake = true; - return b; -} - -var arraySlice = function(istart, iend) { - // could be Safari or could be fake - istart || (istart = 0); - iend || (iend = this.length); - if (this._fake) { - var b = new this.constructor(iend - istart); - System.arraycopy(this, istart, b, 0, iend - istart); - return b; - } - return new this.constructor(this.buffer.slice(istart * this.BYTES_PER_ELEMENT, iend * this.BYTES_PER_ELEMENT)); -}; - -if ((Clazz.haveInt32 = !!(self.Int32Array && self.Int32Array != Array)) == true) { - if (!Int32Array.prototype.sort) - Int32Array.prototype.sort = Array.prototype.sort -} else { - Int32Array = function(n) { return getArrayType(n, 32); }; - Int32Array.prototype.sort = Array.prototype.sort - Int32Array.prototype.toString = function(){return "[object Int32Array]"}; -} -if (!Int32Array.prototype.slice) - Int32Array.prototype.slice = function() {return arraySlice.apply(this, arguments)}; -Int32Array.prototype.clone = function() { var a = this.slice(); a.BYTES_PER_ELEMENT = 4; return a; }; - -if ((Clazz.haveFloat64 = !!(self.Float64Array && self.Float64Array != Array)) == true) { - if (!Float64Array.prototype.sort) - Float64Array.prototype.sort = Array.prototype.sort -} else { - Float64Array = function(n) { return getArrayType(n, 64); }; - Float64Array.prototype.sort = Array.prototype.sort - Float64Array.prototype.toString = function() {return "[object Float64Array]"}; -} -if (!Float64Array.prototype.slice) - Float64Array.prototype.slice = function() {return arraySlice.apply(this, arguments)}; -Float64Array.prototype.clone = function() { return this.slice(); }; - -/** - * Make arrays. - * - * @return the created Array object - */ -/* public */ -Clazz.newArray = function(a, b, c, d) { - if (a != -1 || arguments.length == 2) { - // Clazz.newArray(36,null) - // Clazz.newArray(3, 0) - // Clazz.newArray(-1, ["A","B"]) - // Clazz.newArray(3, 5, null) - return newTypedArray(arguments, 0); - } - // truncate array using slice - // Clazz.newArray(-1, array, ifirst, ilast+1) - // from JU.AU; slice, ensuring BYTES_PER_ELEMENT is set correctly - a = b.slice(c, d); - a.BYTES_PER_ELEMENT = b.BYTES_PER_ELEMENT; - return a; -}; - - -var newTypedArray = function(args, nBits) { - var dim = args[0]; - if (typeof dim == "string") - dim = dim.charCodeAt(0); // char - var last = args.length - 1; - var val = args[last]; - if (last > 1) { - // array of arrays - // Clazz.newArray(3, 5, null) - var xargs = new Array(last); // 2 in this case - for (var i = 0; i < last; i++) - xargs[i] = args[i + 1]; - var arr = new Array(dim); - for (var i = 0; i < dim; i++) - arr[i] = newTypedArray(xargs, nBits); // Call recursively - return arr; - } - // Clazz.newArray(36,null) - // Clazz.newArray(3, 0) - // Clazz.newArray(-1, ["A","B"]) - if (nBits > 0 && dim < 0) - dim = val; // because we can initialize an array using new Int32Array([...]) - switch (nBits) { - case 8: - var arr = new Int8Array(dim); - arr.BYTES_PER_ELEMENT = 1; - return arr; - case 32: - var arr = new Int32Array(dim); - arr.BYTES_PER_ELEMENT = 4; - return arr; - case 64: - var arr = new Float64Array(dim); - arr.BYTES_PER_ELEMENT = 8; - return arr; - default: - var arr = (dim < 0 ? val : new Array(dim)); - arr.BYTES_PER_ELEMENT = 0; - if (dim > 0 && val != null) - for (var i = dim; --i >= 0;) - arr[i] = val; - return arr; - } -} - -Clazz.newByteArray = function(){ - return newTypedArray(arguments, 8); -} - -Clazz.newIntArray = function(){ - return newTypedArray(arguments, 32); -} - -Clazz.newFloatArray = function(){ - return newTypedArray(arguments, 64); -} - -Clazz.newDoubleArray = Clazz.newFloatArray; -Clazz.newLongArray = Clazz.newShortArray = Clazz.newIntArray; -Clazz.newCharArray = Clazz.newBooleanArray = Clazz.newArray; -if ((Clazz.haveInt8 = !!self.Int8Array) == true) { - if (!Int8Array.prototype.sort) - Int8Array.prototype.sort = Array.prototype.sort - if (!Int8Array.prototype.slice) - Int8Array.prototype.slice = function() {return arraySlice.apply(this, arguments)}; -} else { - Clazz.newByteArray = Clazz.newIntArray; -} -Int8Array.prototype.clone = function() { var a = this.slice(); a.BYTES_PER_ELEMENT = 1;return a; }; - -Clazz.isAB = function(a) { - return (a && typeof a == "object" && a.BYTES_PER_ELEMENT == 1); -} -Clazz.isAI = function(a) { - return (a && typeof a == "object" && a.BYTES_PER_ELEMENT == 4); -} - -Clazz.isAF = function(a) { - return (a && typeof a == "object" && a.BYTES_PER_ELEMENT == 8); -} - -Clazz.isAS = function(a) { // just checking first parameter - return (a && typeof a == "object" && a.constructor == Array && (typeof a[0] == "string" || typeof a[0] == "undefined")); -} - -Clazz.isAII = function(a) { // assumes non-null a[0] - return (a && typeof a == "object" && Clazz.isAI(a[0])); -} - -Clazz.isAFF = function(a) { // assumes non-null a[0] - return (a && typeof a == "object" && Clazz.isAF(a[0])); -} - -Clazz.isAFFF = function(a) { // assumes non-null a[0] - return (a && typeof a == "object" && Clazz.isAFF(a[0])); -} - -Clazz.isASS = function(a) { - return (a && typeof a == "object" && Clazz.isAS(a[0])); -} - -Clazz.isAFloat = function(a) { // just checking first parameter - return (a && typeof a == "object" && a.constructor == Array && Clazz.instanceOf(a[0], Float)); -} - -Clazz.isAP = function(a) { - return (a && Clazz.getClassName(a[0]) == "JU.P3"); -} - -/* public */ -Clazz.prepareFields = function(clazz, fieldsFun) { - var stacks = []; - if (clazz.con$truct) { - var ss = clazz.con$truct.stacks; - var idx = 0;//clazz.con$truct.index; - for (var i = idx; i < ss.length; i++) { - stacks[i] = ss[i]; - } - } - addProto(clazz.prototype, "con$truct", clazz.con$truct = function(){ - var stacks = arguments.callee.stacks; - if (stacks) { - for (var i = 0; i < stacks.length; i++) { - stacks[i].apply (this, []); - } - } - }); - stacks.push(fieldsFun); - clazz.con$truct.stacks = stacks; - clazz.con$truct.index = 0; -}; -Clazz.checkPrivateMethod = function(){ - // get both this one and the one calling it - me = arguments.callee.caller; - caller = arguments.callee.caller.caller; - var stack = me.stacks; - // if their classes are the same, no issue - var mySig = "\\" + Clazz.getParamsType(arguments[0]).join("\\") - if (!me.privateNote) { - me.privateNote = "You are seeing this note because the method " - + me.exName + mySig + " in class " - + me.exClazz.__CLASS_NAME__ - + " has a superclass method by the same name (possibly with the same parameters) that is private and " - + " therefore might be called improperly from this class. If your " - + " code does not run properly, or you want to make it run faster, change the name of this method to something else." - System.out.println(me.privateNote); - alert(me.privateNote); - } - return null; -}; - -java.lang.Object = Clazz._O; - -Clazz._O.getName = Clazz._innerFunctions.getName; - -java.lang.System = System = { - props : null, //new java.util.Properties(), - $props : {}, - arraycopy : function(src, srcPos, dest, destPos, length) { - if (src !== dest || srcPos > destPos) { - for (var i = length; --i >= 0;) - dest[destPos++] = src[srcPos++]; - } else { - destPos += length; - srcPos += length; - for (var i = length; --i >= 0;) - src[--destPos] = src[--srcPos]; - } - }, - currentTimeMillis : function(){ - return new Date().getTime(); - }, - gc : function() {}, // bh - getProperties : function(){ - return System.props; - }, - getProperty : function(key, def) { - if (System.props) - return System.props.getProperty (key, def); - var v = System.$props[key]; - if (typeof v != "undefined") - return v; - if (key.indexOf(".") > 0) { - v = null; - switch (key) { - case "java.version": - v = "1.6"; - case "file.separator": - case "path.separator": - v = "/"; - break; - case "line.separator": - v = (navigator.userAgent.indexOf("Windows") >= 0 ? "\r\n" : "\n"); - break; - case "os.name": - case "os.version": - v = navigator.userAgent; - break; - } - if (v) - return System.$props[key] = v; - } - return (arguments.length == 1 ? null : def == null ? key : def); // BH - }, - getSecurityManager : function() { return null }, // bh - setProperties : function(props) { - System.props = props; - }, - lineSeparator : function() { return '\n' }, // bh - setProperty : function(key, val) { - if (!System.props) - return System.$props[key] = val; // BH - System.props.setProperty (key, val); - } -}; - -System.identityHashCode=function(obj){ - if(obj==null) - return 0; - - return obj._$hashcode || (obj._$hashcode = ++Clazz._hashCode) -} - -System.out = new Clazz._O(); -System.out.__CLASS_NAME__ = "java.io.PrintStream"; -System.out.print = function(){}; -System.out.printf = function(){}; -System.out.println = function(){}; -System.out.write = function(){}; -System.out.flush = function() {}; - -System.err = new Clazz._O(); -System.err.__CLASS_NAME__ = "java.io.PrintStream"; -System.err.print = function(){}; -System.err.printf = function(){}; -System.err.println = function(){}; -System.err.write = function(){}; -System.err.flush = function() {}; - -Clazz.popup = Clazz.assert = Clazz.log = Clazz.error = window.alert; - -Thread = function(){}; -Thread.J2S_THREAD = Thread.prototype.J2S_THREAD = new Thread(); -Thread.currentThread = Thread.prototype.currentThread = function(){ - return this.J2S_THREAD; -}; - -/////////////////////// inner function support ///////////////////////////////// - -/* public */ -Clazz.innerFunctionNames = Clazz.innerFunctionNames.concat ([ - "getSuperclass", "isAssignableFrom", - "getConstructor", - "getDeclaredMethod", "getDeclaredMethods", - "getMethod", "getMethods", - "getModifiers", /*"isArray",*/ "newInstance"]); - -/* public */ -Clazz._innerFunctions.getSuperclass = function(){ - return this.superClazz; -}; - -/* public */ -Clazz._innerFunctions.isAssignableFrom = function(clazz) { - return Clazz.getInheritedLevel (clazz, this) >= 0; -}; - -/* public */ -Clazz._innerFunctions.getConstructor = function(){ - return new java.lang.reflect.Constructor (this, [], [], - java.lang.reflect.Modifier.PUBLIC); -}; -/* public */ -Clazz._innerFunctions.getDeclaredMethods = Clazz._innerFunctions.getMethods = function(){ - var ms = []; - var p = this.prototype; - for (var attr in p) { - if (typeof p[attr] == "function" && !p[attr].__CLASS_NAME__) { - /* there are polynormical methods. */ - ms.push(new java.lang.reflect.Method (this, attr, - [], java.lang.Void, [], java.lang.reflect.Modifier.PUBLIC)); - } - } - p = this; - for (var attr in p) { - if (typeof p[attr] == "function" && !p[attr].__CLASS_NAME__) { - ms.push(new java.lang.reflect.Method (this, attr, - [], java.lang.Void, [], java.lang.reflect.Modifier.PUBLIC - | java.lang.reflect.Modifier.STATIC)); - } - } - return ms; -}; -/* public */ -Clazz._innerFunctions.getDeclaredMethod = Clazz._innerFunctions.getMethod = function(name, clazzes) { - var p = this.prototype; - for (var attr in p) { - if (name == attr && typeof p[attr] == "function" - && !p[attr].__CLASS_NAME__) { - /* there are polynormical methods. */ - return new java.lang.reflect.Method (this, attr, - [], java.lang.Void, [], java.lang.reflect.Modifier.PUBLIC); - } - } - p = this; - for (var attr in p) { - if (name == attr && typeof p[attr] == "function" - && !p[attr].__CLASS_NAME__) { - return new java.lang.reflect.Method (this, attr, - [], java.lang.Void, [], java.lang.reflect.Modifier.PUBLIC - | java.lang.reflect.Modifier.STATIC); - } - } - return null; -}; -/* public */ -Clazz._innerFunctions.getModifiers = function(){ - return java.lang.reflect.Modifier.PUBLIC; -}; - -Clazz._innerFunctions.newInstance = function(a) { - var clz = this; - switch(a == null ? 0 : a.length) { - case 0: - return new clz(); - case 1: - return new clz(a[0]); - case 2: - return new clz(a[0], a[1]); - case 3: - return new clz(a[0], a[1], a[2]); - case 4: - return new clz(a[0], a[1], a[2], a[3]); - default: - var x = "new " + clz.__CLASS_NAME__ + "("; - for (var i = 0; i < a.length; i++) - x += (i == 0 ? "" : ",") + "a[" + i + "]"; - x += ")"; - return eval(x); - } -}; - -;(function(){ // BH added wrapper here - var inF = Clazz.innerFunctionNames; - for (var i = 0; i < inF.length; i++) { - Clazz._O[inF[i]] = Clazz._innerFunctions[inF[i]]; - Array[inF[i]] = Clazz._innerFunctions[inF[i]]; - } -})(); - -/****************************************************************************** - * Copyright (c) 2007 java2script.org and others. - * All rights reserved. This program and the accompanying materials - * are made available under the terms of the Eclipse Public License v1.0 - * which accompanies this distribution, and is available at - * http://www.eclipse.org/legal/epl-v10.html - * - * Contributors: - * Zhou Renjian - initial API and implementation - *****************************************************************************/ -/******* - * @author zhou renjian - * @create July 10, 2006 - *******/ - -//if (window["ClazzNode"] == null) { -/** - * TODO: - * Make optimization over class dependency tree. - */ - -/* - * ClassLoader Summary - * - * ClassLoader creates SCRIPT elements and setup class path and onload - * callback to continue class loading. - * - * In the onload callbacks, _Loader will try to calculate the next-to-be- - * load *.js and load it. In *.js, it will contains some codes like - * Clazz.load (..., "$wt.widgets.Control", ...); - * to provide information to build up the class dependency tree. - * - * Some known problems of different browsers: - * 1. In IE, loading *.js through SCRIPT will first triggers onreadstatechange - * event, and then executes inner *.js source. - * 2. In Firefox, loading *.js will first executes *.js source and then - * triggers onload event. - * 3. In Opera, similar to IE, but trigger onload event. (TODO: More details - * should be studied. Currently, Opera supports no multiple-thread-loading) - * - * For class dependency tree, actually, it is not a tree. It is a reference - * net with nodes have n parents and n children. There is a root, which - * ClassLoader knows where to start searching and loading classes, for such - * a net. Each node is a class. Each class may require a set of must-classes, - * which must be loaded before itself getting initialized, and also need a set - * of optional classes, which also be loaded before being called. - * - * The class loading status will be in 6 stages. - * 1. Unknown, the class is newly introduced by other class. - * 2. Known, the class is already mentioned by other class. - * 3. Loaded, *.js source is in memory, but may not be initialized yet. It - * requires all its must-classes be intiailized, which is in the next stage. - * 4. Musts loaded, all must classes is already loaded and declared. - * 5. Delcared, the class is already declared (_Loader#isClassDefined). - * 6. Optionals loaded, all optional classes is loaded and declared. - * - * The ClassLoader tries to load all necessary classes in order, and intialize - * them in order. For such job, it will traverse the dependency tree, and try - * to next class to-be-loaded. Sometime, the class dependencies may be in one - * or more cycles, which must be broken down so classes is loaded in correct - * order. - * - * Loading order and intializing order is very important for the ClassLoader. - * The following technical options are considered: - * 1. SCRIPT is loading asynchronously, which means controling order must use - * callback methods to continue. - * 2. Multiple loading threads are later introduced, which requires the - * ClassLoader should use variables to record the class status. - * 3. Different browsers have different loading orders, which means extra tests - * should be tested to make sure loading order won't be broken. - * 4. Java2Script simulator itself have some loading orders that must be - * honored, which means it should be integrated seamlessly to Clazz system. - * 5. Packed *.z.js is introduced to avoid lots of small *.js which requires - * lots of HTTP connections, which means that packed *.z.js should be treated - * specially (There will be mappings for such packed classes). - * 6. *.js or *.css loading may fail according to network status, which means - * another loading try should be performed, so _Loader is more robust. - * 7. SWT lazy loading is later introduced, which means that class loading - * process may be paused and should be resumed later. - * - * Some known bugs: - * $_L(["$wt.graphics.Drawable","$wt.widgets.Widget"], - * "$wt.widgets.Control", ... - * has errors while must classes in different order such as - * $_L(["$wt.widgets.Widget", "$wt.graphics.Drawable"], - * "$wt.widgets.Control", ... - * has no error. - * - * Other maybe bug scenarios: - * 1. In _Loader.maxLoadingThreads = 1; single loading thread - * mode, there are no errors, but in default multiple thread loading mode, - * there are errors. - * 2. No errors in one browser, but has errors on other browsers (Browser - * script loading order differences). - * 3. First time loading has errors, but reloading it gets no errors (Maybe - * HTTP connections timeout, but should not accur in local file system, or it - * is a loading bug by using JavaScript timeout thread). - */ - -/* - * The following comments with "#" are special configurations for a much - * smaller *.js file size. - * - * @see net.sf.j2s.lib/src/net/sf/j2s/lib/build/SmartJSCompressor.java - */ -/** - * Static class loader class - */ -Clazz._Loader = Clazz.ClazzLoader = function(){}; - -/** - * Class dependency tree node - */ -/* private */ -var Node = function(){ - this.parents = []; - this.musts = []; - this.optionals = []; - this.declaration = null; - this.name = null; // id - this.path = null; -// this.requires = null; -// this.requiresMap = null; - this.onLoaded = null; - this.status = 0; - this.random = 0.13412; -}; - - -;(function(Clazz, _Loader) { - -_Loader._checkLoad = Jmol._checkLoad; - -_Loader.updateNodeForFunctionDecoration = function(qName) { - var node = findNode(qName); - if (node && node.status == Node.STATUS_KNOWN) { - window.setTimeout((function(nnn) { - return function() { - updateNode(nnn); - }; - })(node), 1); - } -} - -Node.prototype.toString = function() { - return this.name || this.path || "ClazzNode"; -} - -Node.STATUS_UNKNOWN = 0; -Node.STATUS_KNOWN = 1; -Node.STATUS_CONTENT_LOADED = 2; -Node.STATUS_MUSTS_LOADED = 3; -Node.STATUS_DECLARED = 4; -Node.STATUS_LOAD_COMPLETE = 5; - - -var loaders = []; - -/* public */ -_Loader.requireLoaderByBase = function(base) { - for (var i = 0; i < loaders.length; i++) { - if (loaders[i].base == base) { - return loaders[i]; - } - } - var loader = new _Loader(); - loader.base = base; - loaders.push(loader); - return loader; -}; - -/** - * Class dependency tree - */ -var clazzTreeRoot = new Node(); - -/** - * Used to keep the status whether a given *.js path is loaded or not. - */ -/* private */ -var loadedScripts = {}; - -/** - * Multiple threads are used to speed up *.js loading. - */ -/* private */ -var inLoadingThreads = 0; - -/** - * Maximum of loading threads - */ -/* private */ -var maxLoadingThreads = 6; - -var userAgent = navigator.userAgent.toLowerCase(); -var isOpera = (userAgent.indexOf ("opera") != -1); -var isIE = (userAgent.indexOf ("msie") != -1) && !isOpera; -var isGecko = (userAgent.indexOf ("gecko") != -1); - -/* - * Opera has different loading order which will result in performance degrade! - * So just return to single thread loading in Opera! - * - * FIXME: This different loading order also causes bugs in single thread! - */ -if (isOpera) { - maxLoadingThreads = 1; - var index = userAgent.indexOf ("opera/"); - if (index != -1) { - var verNumber = 9.0; - try { - verNumber = parseFloat(userAgent.subString (index + 6)); - } catch (e) {} - if (verNumber >= 9.6) { - maxLoadingThreads = 6; - } - } -} - -/** - * Try to be compatiable with Clazz system. - * In original design _Loader and Clazz are independent! - * -- zhourenjian @ December 23, 2006 - */ -var isClassdefined; -var definedClasses; - -if (self.Clazz && Clazz.isClassDefined) { - isClassDefined = Clazz.isClassDefined; -} else { - definedClasses = {}; - isClassDefined = function(clazzName) { - return definedClasses[clazzName] == true; - }; -} - -/** - * Expand the shortened list of class names. - * For example: - * JU.Log, $.Display, $.Decorations - * will be expanded to - * JU.Log, JU.Display, JU.Decorations - * where "$." stands for the previous class name's package. - * - * This method will be used to unwrap the required/optional classes list and - * the ignored classes list. - */ -/* private */ -var unwrapArray = function(arr) { - if (!arr || arr.length == 0) - return []; - var last = null; - for (var i = 0; i < arr.length; i++) { - if (!arr[i]) - continue; - if (arr[i].charAt (0) == '$') { - if (arr[i].charAt (1) == '.') { - if (!last) - continue; - var idx = last.lastIndexOf ("."); - if (idx != -1) { - var prefix = last.substring (0, idx); - arr[i] = prefix + arr[i].substring (1); - } - } else { - arr[i] = "org.eclipse.s" + arr[i].substring (1); - } - } - last = arr[i]; - } - return arr; -}; - -/** - * Used to keep to-be-loaded classes. - */ -/* private */ -var classQueue = []; - -/* private */ -var classpathMap = {}; - -/* private */ -var pkgRefCount = 0; - -/* public */ -_Loader.loadPackageClasspath = function(pkg, base, isIndex, fSuccess, mode, pt) { - var map = classpathMap; - mode || (mode = 0); - fSuccess || (fSuccess = null); - pt || (pt = 0); - - /* - * In some situation, maybe, - * _Loader.packageClasspath ("java", ..., true); - * is called after other _Loader#packageClasspath, e.g. - * - * _Loader.packageClasspath ("org.eclipse.swt", "...", true); - * _Loader.packageClasspath ("java", "...", true); - * - * which is not recommended. But _Loader should try to adjust orders - * which requires "java" to be declared before normal _Loader - * #packageClasspath call before that line! And later that line - * should never initialize "java/package.js" again! - */ - var isPkgDeclared = (isIndex && map["@" + pkg]); - if (mode == 0 && isIndex && !map["@java"] && pkg.indexOf ("java") != 0 && needPackage("java")) { - _Loader.loadPackage("java", fSuccess ? function(_package){_Loader.loadPackageClasspath(pkg, base, isIndex, fSuccess, 1)} : null); - if (fSuccess) - return; - } - if (pkg instanceof Array) { - unwrapArray(pkg); - if (fSuccess) { - if (pt < pkg.length) - _Loader.loadPackageClasspath(pkg[pt], base, isIndex, function(_loadPackageClassPath){_Loader.loadPackageClasspath(pkg, base, isIndex, fSuccess, 1, pt + 1)}, 1); - else - fSuccess(); - } else { - for (var i = 0; i < pkg.length; i++) - _Loader.loadPackageClasspath(pkg[i], base, isIndex, null); - } - return; - } - switch (pkg) { - case "java.*": - pkg = "java"; - // fall through - case "java": - break; - default: - if (pkg.lastIndexOf(".*") == pkg.length - 2) - pkg = pkg.substring(0, pkg.length - 2); - break; - } - if (base) // critical for multiple applets - map["@" + pkg] = base; - if (isIndex && !isPkgDeclared && !window[pkg + ".registered"]) { - pkgRefCount++; - if (pkg == "java") - pkg = "core" // JSmol -- moves java/package.js to core/package.js - _Loader.loadClass(pkg + ".package", function(){ - if (--pkgRefCount == 0) - runtimeLoaded(); - //fSuccess && fSuccess(); - }, true, true, 1); - return; - } - fSuccess && fSuccess(); -}; - -/** - * BH: allows user/developer to load classes even though wrapping and Google - * Closure Compiler has not been run on the class. - * - */ -Clazz.loadClass = function(name, onLoaded, async) { - if (!self.Class) { - Class = Clazz; - Class.forName = Clazz._4Name; - JavaObject = Clazz._O; - // maybe more here - } - return (name && _Loader.loadClass(name, onLoaded, true, async, 1)); -} - -/** - * Load the given class ant its related classes. - */ -/* public */ -_Loader.loadClass = function(name, onLoaded, forced, async, mode) { - - //System.out.println("loadClass " + name) - - mode || (mode = 0); // BH: not implemented - (async == null) && (async = false); - - if (typeof onLoaded == "boolean") - return Clazz.evalType(name); - - // Make sure that packageClasspath ("java", base, true); - // is called before any _Loader#loadClass is called. - - if (needPackage("java")) { - _Loader.loadPackage("java"); - } - - // Any _Loader#loadClass calls will be queued until java.* core classes are loaded. - - _Loader.keepOnLoading = true; - - if (!forced && (pkgRefCount && name.lastIndexOf(".package") != name.length - 8 - || name.indexOf("java.") != 0 && !isClassDefined(runtimeKeyClass) - )) { - queueBe4KeyClazz.push([name, onLoaded]); - - - //System.out.println("loadclass-queuing" + name+ runtimeKeyClass + " "+ isClassDefined(runtimeKeyClass)) - - return; - } - var b; - if ((b = isClassDefined(name)) || isClassExcluded(name)) { - if (b && onLoaded) { - var nn = findNode(name); - if (!nn || nn.status >= Node.STATUS_LOAD_COMPLETE) { - if (async) { - window.setTimeout(onLoaded, 25); - } else { - onLoaded(); - } - } - } - return; - } - var path = _Loader.getClasspathFor(name); - var existed = loadedScripts[path]; - var qq = classQueue; - if (!existed) - for (var i = qq.length; --i >= 0;) - if (qq[i].path == path || qq[i].name == name) { - existed = true; - break; - } - if (existed) { - if (onLoaded) { - var n = findNode(name); - if (n) { - if (!n.onLoaded) { - n.onLoaded = onLoaded; - } else if (onLoaded != n.onLoaded) { - n.onLoaded = (function(nF, oF) { return function(){ nF(); oF() }; }) (n.onLoaded, onLoaded); - } - } - } - return; - } - - var n = (Clazz.unloadedClasses[name] && findNode(name) || new Node()); - n.name = name; - n.path = path; - n.isPackage = (path.lastIndexOf("package.js") == path.length - 10); - mappingPathNameNode(path, name, n); - n.onLoaded = onLoaded; - n.status = Node.STATUS_KNOWN; - var needBeingQueued = false; - for (var i = qq.length; --i >= 0;) { - if (qq[i].status != Node.STATUS_LOAD_COMPLETE) { - needBeingQueued = true; - break; - } - } - - if (n.isPackage) {//forced - // push class to queue - var pt = qq.length; - for (; --pt >= 0;) { - if (qq[pt].isPackage) - break; - qq[pt + 1] = qq[pt]; - } - qq[++pt] = n; - } else if (needBeingQueued) { - qq.push(n); - } - if (!needBeingQueued) { // can be loaded directly - var bSave = false; - if (onLoaded) { - bSave = isLoadingEntryClass; - isLoadingEntryClass = true; - } - if (forced)onLoaded = null; - addChildClassNode(clazzTreeRoot, n, true); - loadScript(n, n.path, n.requiredBy, false, onLoaded ? function(_loadClass){ isLoadingEntryClass = bSave; onLoaded()}: null); - } -}; - -/* - * Check whether given package's classpath is setup or not. - * Only "java" and "org.eclipse.swt" are accepted in argument. - */ -/* private */ -var needPackage = function(pkg) { - // note that false != null and true != null - return (window[pkg + ".registered"] != null && !classpathMap["@" + pkg]); -} - -/* private */ -_Loader.loadPackage = function(pkg, fSuccess) { - fSuccess || (fSuccess = null); - window[pkg + ".registered"] = false; - _Loader.loadPackageClasspath(pkg, - (_Loader.J2SLibBase || (_Loader.J2SLibBase = (_Loader.getJ2SLibBase() || "j2s/"))), - true, fSuccess); -}; - -/** - * Register classes to a given *.z.js path, so only a single *.z.js is loaded - * for all those classes. - */ -/* public */ -_Loader.jarClasspath = function(jar, clazzes) { - if (!(clazzes instanceof Array)) - clazzes = [clazzes]; - unwrapArray(clazzes); - if (Jmol._debugCore) - jar = jar.replace(/\.z\./, ".") - for (var i = clazzes.length; --i >= 0;) - classpathMap["#" + clazzes[i]] = jar; - classpathMap["$" + jar] = clazzes; -}; - -/** - * Usually be used in .../package.js. All given packages will be registered - * to the same classpath of given prefix package. - */ -/* public */ -_Loader.registerPackages = function(prefix, pkgs) { - //_Loader.checkInteractive(); - var base = _Loader.getClasspathFor (prefix + ".*", true); - for (var i = 0; i < pkgs.length; i++) { - if (window["Clazz"]) { - Clazz.declarePackage (prefix + "." + pkgs[i]); - } - _Loader.loadPackageClasspath (prefix + "." + pkgs[i], base); - } -}; - -/** - * Using multiple sites to load *.js in multiple threads. Using multiple - * sites may avoid 2 HTTP 1.1 connections recommendation limit. - * Here is a default implementation for http://archive.java2script.org. - * In site archive.java2script.org, there are 6 sites: - * 1. http://archive.java2script.org or http://a.java2script.org - * 2. http://erchive.java2script.org or http://e.java2script.org - * 3. http://irchive.java2script.org or http://i.java2script.org - * 4. http://orchive.java2script.org or http://o.java2script.org - * 5. http://urchive.java2script.org or http://u.java2script.org - * 6. http://yrchive.java2script.org or http://y.java2script.org - */ -/* protected */ - /* -_Loader.multipleSites = function(path) { - var deltas = window["j2s.update.delta"]; - if (deltas && deltas instanceof Array && deltas.length >= 3) { - var lastOldVersion = null; - var lastNewVersion = null; - for (var i = 0; i < deltas.length / 3; i++) { - var oldVersion = deltas[i + i + i]; - if (oldVersion != "$") { - lastOldVersion = oldVersion; - } - var newVersion = deltas[i + i + i + 1]; - if (newVersion != "$") { - lastNewVersion = newVersion; - } - var relativePath = deltas[i + i + i + 2]; - var key = lastOldVersion + "/" + relativePath; - var idx = path.indexOf (key); - if (idx != -1 && idx == path.length - key.length) { - path = path.substring (0, idx) + lastNewVersion + "/" + relativePath; - break; - } - } - } - var length = path.length; - if (maxLoadingThreads > 1 - && ((length > 15 && path.substring (0, 15) == "http://archive.") - || (length > 9 && path.substring (0, 9) == "http://a."))) { - var index = path.lastIndexOf("/"); - if (index < length - 3) { - var arr = ['a', 'e', 'i', 'o', 'u', 'y']; - var c1 = path.charCodeAt (index + 1); - var c2 = path.charCodeAt (index + 2); - var idx = (length - index) * 3 + c1 * 5 + c2 * 7; // Hash - return path.substring (0, 7) + arr[idx % 6] + path.substring (8); - } - } - return path; -}; - */ - -/** - * Return the *.js path of the given class. Maybe the class is contained - * in a *.z.js jar file. - * @param clazz Given class that the path is to be calculated for. May - * be java.package, or java.lang.String - * @param forRoot Optional argument, if true, the return path will be root - * of the given classs' package root path. - * @param ext Optional argument, if given, it will replace the default ".js" - * extension. - */ -/* public */ -_Loader.getClasspathFor = function(clazz, forRoot, ext) { - var path = classpathMap["#" + clazz]; - if (!path || forRoot || ext) { - var base; - var idx; - if (path) { - clazz = clazz.replace(/\./g, "/"); - if ((idx = path.lastIndexOf(clazz)) >= 0 - || (idx = clazz.lastIndexOf("/")) >= 0 - && (idx = path.lastIndexOf(clazz.substring(0, idx))) >= 0) - base = path.substring(0, idx); - } else { - idx = clazz.length + 2; - while ((idx = clazz.lastIndexOf(".", idx - 2)) >= 0) - if ((base = classpathMap["@" + clazz.substring(0, idx)])) - break; - if (!forRoot) - clazz = clazz.replace (/\./g, "/"); - } - if (base == null) { - var bins = "binaryFolders"; - base = (window["Clazz"] && Clazz[bins] && Clazz[bins].length ? Clazz[bins][0] - : _Loader[bins] && _Loader[bins].length ? _Loader[bins][0] - : "j2s"); - } - path = (base.lastIndexOf("/") == base.length - 1 ? base : base + "/") + (forRoot ? "" - : clazz.lastIndexOf("/*") == clazz.length - 2 ? clazz.substring(0, idx + 1) - : clazz + (!ext ? ".js" : ext.charAt(0) != '.' ? "." + ext : ext)); - } - return path;//_Loader.multipleSites(path); -}; - -/** - * To ignore some classes. - */ -/* public */ -_Loader.ignore = function(){ - var clazzes = (arguments.length == 1 && arguments[0] instanceof Array ? - clazzes = arguments[0] : null); - var n = (clazzes ? clazzes.length : arguments.length); - if (!clazzes) { - clazzes = new Array(n); - for (var i = 0; i < n; i++) - clazzes[i] = arguments[i]; - } - unwrapArray(clazzes); - for (var i = 0; i < n; i++) - excludeClassMap["@" + clazzes[i]] = 1; -}; - -/** - * The following *.script* can be overriden to indicate the - * status of classes loading. - * - * TODO: There should be a Java interface with name like INativeLoaderStatus - */ -/* public */ -_Loader.onScriptLoading = function(file){}; - -/* public */ -_Loader.onScriptLoaded = function(file, isError){}; - -/* public */ -_Loader.onScriptInitialized = function(file){}; - -/* public */ -_Loader.onScriptCompleted = function(file){}; - -/* public */ -_Loader.onClassUnloaded = function(clazz){}; - -/** - * After all the classes are loaded, this method will be called. - * Should be overriden to run *.main([]). - */ -/* public */ -_Loader.onGlobalLoaded = function(){}; - -/* public */ -_Loader.keepOnLoading = true; // never set false in this code - - -/* private */ -var mapPath2ClassNode = {}; - -/* private */ -var isClassExcluded = function(clazz) { - return excludeClassMap["@" + clazz]; -}; - -/* Used to keep ignored classes */ -/* private */ -var excludeClassMap = {}; - -/* private */ -var evaluate = function(file, file0, js, isLoaded) { - if (!isLoaded) - try { - eval(js + ";//# sourceURL="+file); - } catch (e) { - if (Clazz._isQuiet) - return; - var s = "[Java2Script] The required class file \n\n" + file + (js.indexOf("[Exception") == 0 && js.indexOf("data: no") ? - "\nwas not found.\n" - : "\ncould not be loaded. Script error: " + e.message + " \n\ndata:\n\n" + js) + "\n\n" + Clazz.getStackTrace(); - alert(s) - Clazz.alert(s); - throw e; - } - _Loader.onScriptLoaded(file, false); - tryToLoadNext(file0); -} - -/* private */ -var failedHandles = {}; - -/* private */ -var generateRemovingFunction = function(node) { - return function(){ - if (node.readyState != "interactive") { - try { - if (node.parentNode) - node.parentNode.removeChild (node); - } catch (e) { } - node = null; - } - }; -}; - -/* private */ -var removeScriptNode = function(n) { - if (window["j2s.script.debugging"]) { - return; - } - // lazily remove script nodes. - window.setTimeout (generateRemovingfunction(n), 1); -}; - -/* public */ -Clazz._4Name = function(clazzName, applet, state) { - if (Clazz.isClassDefined(clazzName)) - return Clazz.evalType(clazzName); - var f = (Jmol._isAsync && applet ? applet._restoreState(clazzName, state) : null); - if (f == 1) - return null; // must be already being created - if (_Loader.setLoadingMode(f ? _Loader.MODE_SCRIPT : "xhr.sync")) { - _Loader.loadClass(clazzName, f, false, true, 1); - return null; // this will surely throw an error, but that is OK - } - //alert ("Using Java reflection: " + clazzName + " for " + applet._id + " \n"+ Clazz.getStackTrace()); - _Loader.loadClass(clazzName); - return Clazz.evalType(clazzName); -}; - -/** - * BH: possibly useful for debugging - */ -Clazz.currentPath= ""; - -/** - * Load *.js by adding script elements into head. Hook the onload event to - * load the next class in dependency tree. - */ -/* private */ -var loadScript = function(node, file, why, ignoreOnload, fSuccess, _loadScript) { - - Clazz.currentPath = file; - - if (ignoreOnload)alert("WHY>>") -//BH removed // maybe some scripts are to be loaded without needs to know onload event. -// if (!ignoreOnload && loadedScripts[file]) { -// _Loader.tryToLoadNext(file); -// return; -// } - - var isLoaded = loadedScripts[file]; - loadedScripts[file] = true; - // also remove from queue - removeArrayItem(classQueue, file); - - // forces not-found message - // at least for now, force synchronous transfer of all class files - isUsingXMLHttpRequest = true; - isAsynchronousLoading = false; - - - if (_Loader._checkLoad) { - System.out.println("\t" + file + (why ? "\n -- required by " + why : "") + " ajax=" + isUsingXMLHttpRequest + " async=" + isAsynchronousLoading) - } - - var file0 = file; - if (Clazz._debugging) { - file = file.replace(/\.z\.js/,".js"); - } - - if (!isLoaded) - System.out.println("loadScript " + file) - - _Loader.onScriptLoading(file); - if (isUsingXMLHttpRequest && !isAsynchronousLoading) { - // alert("\t" + file + (why ? "\n -- required by " + why : "") + " ajax=" + isUsingXMLHttpRequest + " async=" + isAsynchronousLoading + " " + Clazz.getStackTrace()) - // synchronous loading - // works in MSIE locally unless a binary file :) - // from Jmol.api.Interface only - var data = Jmol._getFileData(file); - try{ - evaluate(file, file0, data, isLoaded); - }catch(e) { - alert(e + " loading file " + file + " " + node.name + " " + Clazz.getStackTrace()); - } - if (fSuccess) { -// System.out.println("firing in loadScript " + file + " " + (fSuccess && fSuccess.toString())) - fSuccess(); - } - return; - } - // only when running asynchronously - var info = { - dataType:"script", - async:true, - type:"GET", - url:file, - success:W3CScriptOnCallback(file, false, fSuccess), - error:W3CScriptOnCallback(file, true, fSuccess) - }; - inLoadingThreads++; - if (isLoaded) - setTimeout(info.success, 0); - else - Jmol.$ajax(info); -}; - -/* private */ -var W3CScriptOnCallback = function(path, forError, fSuccess) { - var s = Clazz.getStackTrace(); - return function(){ - if (forError && __debuggingBH)Clazz.alert ("############ forError=" + forError + " path=" + path + " ####" + (forError ? "NOT" : "") + "LOADED###"); - if (isGecko && this.timeoutHandle) - window.clearTimeout(this.timeoutHandle), this.timeoutHandle = null; - if (inLoadingThreads > 0) - inLoadingThreads--; - this.onload = null; - this.onerror = null; - if (forError) - alert ("There was a problem loading " + path); - _Loader.onScriptLoaded(path, true); - var node = this; - var f; - if (fSuccess) - f = function(_W3scriptFS){removeScriptNode(node);tryToLoadNext(path, fSuccess); }; - else - f = function(_W3script){removeScriptNode(node);tryToLoadNext(path)}; - if (loadingTimeLag >= 0) - window.setTimeout(function() { tryToLoadNext(path, f); }, loadingTimeLag); - else - tryToLoadNext(path, f); - }; -}; - -/* private */ -var isLoadingEntryClass = true; - -/* private */ -var besidesJavaPackage = false; - -/** - * After class is loaded, this method will be executed to check whether there - * are classes in the dependency tree that need to be loaded. - */ -/* private */ -var tryToLoadNext = function(file, fSuccess) { - var node = mapPath2ClassNode["@" + file]; - if (!node) // maybe class tree root - return; - var n; - // check for content loaded - var clazzes = classpathMap["$" + file]; - if (clazzes) { - for (var i = 0; i < clazzes.length; i++) { - var name = clazzes[i]; - if (name != node.name && (n = findNode(name))) { - if (n.status < Node.STATUS_CONTENT_LOADED) { - n.status = Node.STATUS_CONTENT_LOADED; - updateNode(n); - } - } else { - n = new Node(); - n.name = name; - var pp = classpathMap["#" + name]; - if (!pp) { - alert (name + " J2S error in tryToLoadNext"); - error("Java2Script implementation error! Please report this bug!"); - } - n.path = pp; - mappingPathNameNode (n.path, name, n); - n.status = Node.STATUS_CONTENT_LOADED; - addChildClassNode(clazzTreeRoot, n, false); - updateNode(n); - } - } - } - if (node instanceof Array) { - for (var i = 0; i < node.length; i++) { - if (node[i].status < Node.STATUS_CONTENT_LOADED) { - node[i].status = Node.STATUS_CONTENT_LOADED; - updateNode(node[i]); - } - } - } else if (node.status < Node.STATUS_CONTENT_LOADED) { - var stillLoading = false; - var ss = document.getElementsByTagName ("SCRIPT"); - for (var i = 0; i < ss.length; i++) { - if (isIE) { - if (ss[i].onreadystatechange && ss[i].onreadystatechange.path == node.path - && ss[i].readyState == "interactive") { - stillLoading = true; - break; - } - } else if (ss[i].onload && ss[i].onload.path == node.path) { - stillLoading = true; - break; - } - } - if (!stillLoading) { - node.status = Node.STATUS_CONTENT_LOADED; - updateNode(node); - } - } - /* - * Maybe in #optinalLoaded inside above _Loader#updateNode calls, - * _Loader.keepOnLoading is set false (Already loaded the wanted - * classes), so here check to stop. - */ - - if (!_Loader.keepOnLoading) // set externally - return; - - // check for a "must" class that has content and load it - var cq; - var working = true; - if ((n = findNextMustClass(Node.STATUS_KNOWN))) { - loadClassNode(n); - while (inLoadingThreads < maxLoadingThreads) { - if (!(n = findNextMustClass(Node.STATUS_KNOWN))) - break; - loadClassNode(n); // will increase inLoadingThreads! - } - } else if ((cq = classQueue).length != 0) { - /* queue must be loaded in order! */ - n = cq.shift(); - if (!loadedScripts[n.path] - || cq.length != 0 - || !isLoadingEntryClass - || n.musts.length - || n.optionals.length) { - addChildClassNode(clazzTreeRoot, n, true); - loadScript(n, n.path, n.requiredBy, false); - } else if (isLoadingEntryClass) { - /* - * The first time reaching here is the time when ClassLoader - * is trying to load entry class. Class with #main method and - * is to be executed is called Entry Class. - * - * Here when loading entry class, ClassLoader should not call - * the next following loading script. This is because, those - * scripts will try to mark the class as loaded directly and - * then continue to call #onLoaded callback method, - * which results in an script error! - */ - isLoadingEntryClass = false; - } - } else if ((n = findNextRequiredClass(Node.STATUS_KNOWN))) { - loadClassNode(n); - while (inLoadingThreads < maxLoadingThreads) { - if (!(n = findNextRequiredClass(Node.STATUS_KNOWN))) - break; - loadClassNode(n); // will increase inLoadingThreads! - } - } else { - working = false; - } - if (working || inLoadingThreads > 0) - return; - // - // now check all classes that MUST be loaded prior to initialization - // of some other class (static calls, extends, implements) - // and all classes REQUIRED somewhere in that class, possibly by the constructor - // (that is, "new xxxx()" called somewhere in code) and update them - // that have content but are not declared already - var f = [findNextMustClass,findNextRequiredClass]; - var lastNode = null; - for (var i = 0; i < 2; i++) - while ((n = f[i](Node.STATUS_CONTENT_LOADED))) { - if (i == 1 && lastNode === n) // Already existed cycle ? - n.status = Node.STATUS_LOAD_COMPLETE; - updateNode(n); - lastNode = n; - } - - // check for load cycles - - while (true) { - tracks = []; - if (!checkCycle(clazzTreeRoot, file)) - break; - } - - // and update all MUST and REQUIRED classes that are declared already - - for (var i = 0; i < 2; i++) { - lastNode = null; - while ((n = f[i](Node.STATUS_DECLARED))) { - if (lastNode === n) - break; - updateNode(lastNode = n); - } - } - var done = []; - for (var i = 0; i < 2; i++) - while ((n = f[i](Node.STATUS_DECLARED))) - done.push(n), n.status = Node.STATUS_LOAD_COMPLETE; - if (done.length) { - for (var i = 0; i < done.length; i++) - destroyClassNode(done[i]); - for (var i = 0; i < done.length; i++) - if ((f = done[i].onLoaded)) - done[i].onLoaded = null, f(); - } - - - - - - - - //System.out.println(node.name + " loaded completely" + _Loader.onGlobalLoaded + "\n\n") - if (fSuccess) { - //System.out.println("tryToLoadNext firing " + _Loader._classCountOK + "/" + _Loader._classCountPending + " " + fSuccess.toString() + " " + Clazz.getStackTrace()) - fSuccess(); - } else if (_Loader._classCountPending) { - for (var name in _Loader._classPending) { - var n = findNode(name); - System.out.println("class left pending " + name + " " + n); - if (n) { - updateNode(n); - break; - } - } - } else { - - // System.out.println("I think I'm done " - // + _Loader._classCountOK + "/" + _Loader._classCountPending + " " - //+ _Loader.onGlobalLoaded.toString() + " " + Clazz.getStackTrace() - // ) - if (_Loader._checkLoad) { - System.out.println("I think I'm done: SAEM call count: " + SAEMid); - Clazz.showDuplicates(true); - } - } - _Loader.onGlobalLoaded(); -}; - - -var tracks = []; - -/* - * There are classes reference cycles. Try to detect and break those cycles. - */ -/* private */ -var checkCycle = function(node, file) { - var ts = tracks; - var len = ts.length; - // add this node to tracks - ts.push(node); - var i = len; - for (; --i >= 0;) - if (ts[i] === node && ts[i].status >= Node.STATUS_DECLARED) - break; - if (i >= 0) { - // this node is already in tracks, and it has been declared already - // for each node in tracks, set its status to "LOAD_COMPLETE" - // update all parents, remove all parents, and fire its onLoaded function - // then clear tracks and return true (keep checking) - if (_Loader._checkLoad) { - var msg = "cycle found loading " + file + " for " + node; - System.out.println(msg) - } - for (; i < len; i++) { - var n = ts[i]; - n.status = Node.STATUS_LOAD_COMPLETE; - destroyClassNode(n); // Same as above - for (var k = 0; k < n.parents.length; k++) - updateNode(n.parents[k]); - n.parents = []; - var f = n.onLoaded; - if (_Loader._checkLoad) { - var msg = "cycle setting status to LOAD_COMPLETE for " + n.name + (f ? " firing " + f.toString() : ""); - System.out.println(msg) - } - if (f) - n.onLoaded = null, f(); - } - ts.length = 0; - return true; - } - var a = [node.musts, node.optionals]; - for (var j = 0; j < 2; j++) - for (var r = a[j], i = r.length; --i >= 0;) - if (r[i].status == Node.STATUS_DECLARED && checkCycle(r[i], file)) - return true; - // reset _tracks to its original length - ts.length = len; - return false; // done -}; - - -_Loader._classCountPending = 0; -_Loader._classCountOK = 0; -_Loader._classPending = {}; - -_Loader.showPending = function() { - var a = []; - for (var name in _Loader._classPending) { - var n = findNode(name); - if (!n) { - alert("No node for " + name); - continue; - } - a.push(n); - System.out.println(showNode("", "", n, "", 0)); - } - return a; -} - -var showNode = function(s, names, node, inset, level) { - names += "--" + node.name; - s += names + "\n"; - if (level > 5) { - s += inset + " ...\n"; - return s; - } - inset += "\t"; - s += inset + "status: " + node.status + "\n"; - if (node.parents && node.parents.length && node.parents[0] && node.parents[0].name) { - s += inset + "parents: " + node.parents.length + "\n"; - for (var i = 0; i < node.parents.length; i++) { - s = showNode(s, names, node.parents[i], inset + "\t", level+1); - } - s += "\n"; - } -// if (node.requiredBy) { -// s += inset + "requiredBy:\n"; -// s = showNode(s, names, node.requiredBy, inset + "\t", level+1); -// s += "\n"; -// } - return s; -} - -/** - * Update the dependency tree nodes recursively. - */ -/* private */ -updateNode = function(node, _updateNode) { - if (!node.name || node.status >= Node.STATUS_LOAD_COMPLETE) { - destroyClassNode(node); - return; - } - var ready = true; - // check for declared and also having MUSTS - if (node.musts.length && node.declaration) { - for (var mustLength = node.musts.length, i = mustLength; --i >= 0;) { - var n = node.musts[i]; - n.requiredBy = node; - if (n.status < Node.STATUS_DECLARED && isClassDefined (n.name)) { - var nns = []; // a stack for onLoaded events - n.status = Node.STATUS_LOAD_COMPLETE; - destroyClassNode(n); // Same as above - if (n.declaration && n.declaration.clazzList) { - // For those classes within one *.js file, update them synchronously. - for (var j = 0, list = n.declaration.clazzList, l = list.length; j < l; j++) { - var nn = findNode (list[j]); - if (nn && nn.status != Node.STATUS_LOAD_COMPLETE - && nn !== n) { - nn.status = n.status; - nn.declaration = null; - destroyClassNode(nn); - nn.onLoaded && nns.push(nn); - } - } - n.declaration = null; - } - // fire all onLoaded events - if (n.onLoaded) - nns.push(n); - for (var j = 0; j < nns.length; j++) { - var onLoaded = nns[j].onLoaded; - if (onLoaded) { - nns[j].onLoaded = null; - onLoaded(); - } - } - } else { - (n.status == Node.STATUS_CONTENT_LOADED) && updateNode(n); // musts may be changed - if (n.status < Node.STATUS_DECLARED) - ready = false; - } - if (node.musts.length != mustLength) { - // length changed -- restart! - i = mustLength = node.musts.length; - ready = true; - } - } - } - if (!ready) - return; - if (node.status < Node.STATUS_DECLARED) { - var decl = node.declaration; - if (decl) - decl(), decl.executed = true; - if(_Loader._checkLoad) { - if (_Loader._classPending[node.name]) { - delete _Loader._classPending[node.name]; - _Loader._classCountOK; - _Loader._classCountPending--; -// System.out.println("OK " + (_Loader._classCountOK) + " FOR " + node.name) - } - } - node.status = Node.STATUS_DECLARED; - if (definedClasses) - definedClasses[node.name] = true; - _Loader.onScriptInitialized(node.path); - if (node.declaration && node.declaration.clazzList) { - // For those classes within one *.js file, update them synchronously. - for (var j = 0, list = node.declaration.clazzList, l = list.length; j < l; j++) { - var nn = findNode(list[j]); - if (nn && nn.status != Node.STATUS_DECLARED - && nn !== node) { - nn.status = Node.STATUS_DECLARED; - if (definedClasses) - definedClasses[nn.name] = true; - _Loader.onScriptInitialized(nn.path); - } - } - } - } - var level = Node.STATUS_DECLARED; - if (node.optionals.length == 0 && node.musts.length == 0 - || node.status > Node.STATUS_KNOWN && !node.declaration - || checkStatusIs(node.musts, Node.STATUS_LOAD_COMPLETE) - && checkStatusIs(node.optionals, Node.STATUS_LOAD_COMPLETE)) { - level = Node.STATUS_LOAD_COMPLETE; - if (!doneLoading(node, level)) - return false; - // For those classes within one *.js file, update them synchronously. - if (node.declaration && node.declaration.clazzList) { - for (var j = 0, list = node.declaration.clazzList, l = list.length; j < l; j++) { - var nn = findNode(list[j]); - if (nn && nn.status != level && nn !== node) { - nn.declaration = null; - if (!doneLoading(nn, level)) - return false; - } - } - } - } - // _Loader.updateParents = function(node, level, _updateParents) - if (node.parents && node.parents.length) { - for (var i = 0; i < node.parents.length; i++) { - var p = node.parents[i]; - if (p.status < level) - updateNode(p, p.name); - } - if (level == Node.STATUS_LOAD_COMPLETE) - node.parents = []; - } -}; - -/* private */ -var checkStatusIs = function(arr, status){ - for (var i = arr.length; --i >= 0;) - if (arr[i].status < status) - return false; - return true; -} -/* private */ -var doneLoading = function(node, level, _doneLoading) { - node.status = level; - _Loader.onScriptCompleted(node.path); - - var onLoaded = node.onLoaded; - if (onLoaded) { - node.onLoaded = null; - onLoaded(); - if (!_Loader.keepOnLoading) - return false; - } - - destroyClassNode(node); - return true; -} - -/* - * Be used to record already used random numbers. And next new random - * number should not be in the property set. - */ -/* private */ -var usedRandoms = { - "r0.13412" : 1 -}; - -/* private */ -var getRnd = function() { - while (true) { // get a unique random number - var rnd = Math.random(); - var s = "r" + rnd; - if (!usedRandoms[s]) - return (usedRandoms[s] = 1, clazzTreeRoot.random = rnd); - } -} - -/* protected */ -var findNode = function(clazzName) { - getRnd(); - return findNodeUnderNode(clazzName, clazzTreeRoot); -}; - -/* private */ -var findNextRequiredClass = function(status) { - getRnd(); - return findNextRequiredNode(clazzTreeRoot, status); -}; - -/* private */ -var findNextMustClass = function(status) { - return findNextMustNode(clazzTreeRoot, status); -}; - -/* private */ -var findNodeUnderNode = function(clazzName, node) { - var n; - // node, then musts then optionals - return (node.name == clazzName ? node - : (n = findNodeWithin(clazzName, node.musts)) - || (n = findNodeWithin(clazzName, node.optionals)) - ? n : null); -}; - -/* private */ -var findNodeWithin = function(name, arr) { - var rnd = clazzTreeRoot.random; - for (var i = arr.length; --i >= 0;) { - var n = arr[i]; - if (n.name == name) - return n; - if (n.random != rnd) { - n.random = rnd; - if ((n = findNodeUnderNode(name, n))) - return n; - } - } - return null; -} - -/* private */ -var checkStatus = function(n, status) { - return (n.status == status - && (status != Node.STATUS_KNOWN || !loadedScripts[n.path]) - && (status == Node.STATUS_DECLARED || !isClassDefined (n.name))); -} - -/* private */ -var findNextMustNode = function(node, status) { - for (var i = node.musts.length; --i >= 0;) { - var n = node.musts[i]; - if (checkStatus(n, status) || (n = findNextMustNode(n, status))) - return n; - } - return (checkStatus(node, status) ? node : null); -}; - -/* private */ -var findNextRequiredNode = function(node, status) { - // search musts first - // search optionals second - // search itself last - var n; - return ((n = searchClassArray(node.musts, status)) - || (n = searchClassArray(node.optionals, status)) - || checkStatus(n = node, status) ? n : null); -}; - -/* private */ -var searchClassArray = function(arr, status) { - if (arr) { - var rnd = clazzTreeRoot.random; - for (var i = 0; i < arr.length; i++) { - var n = arr[i]; - if (checkStatus(n, status)) - return n; - if (n.random != rnd) { - n.random = rnd; // mark as visited! - if ((n = findNextRequiredNode(n, status))) - return n; - } - } - } - return null; -}; - -/** - * This map variable is used to mark that *.js is correctly loaded. - * In IE, _Loader has defects to detect whether a *.js is correctly - * loaded or not, so inner loading mark is used for detecting. - */ -/* private */ -var innerLoadedScripts = {}; - -/** - * This method will be called in almost every *.js generated by Java2Script - * compiler. - */ -/* public */ -var load = function(musts, name, optionals, declaration) { - // called as name.load in Jmol - if (name instanceof Array) { - unwrapArray(name); - for (var i = 0; i < name.length; i++) - load(musts, name[i], optionals, declaration, name); - return; - } - - if (_Loader._checkLoad) { - if (_Loader._classPending[name]) { - //alert("duplicate load for " + name) - } else { - _Loader._classPending[name] = 1; - if (_Loader._classCountPending++ == 0) - _Loader._classCountOK = 0; - System.out.println("Loading class " + name); - } - } - -// if (clazz.charAt (0) == '$') -// clazz = "org.eclipse.s" + clazz.substring (1); - var node = mapPath2ClassNode["#" + name]; - if (!node) { // load called inside *.z.js? - var n = findNode(name); - node = (n ? n : new Node()); - node.name = name; - node.path = classpathMap["#" + name] || "unknown"; - mappingPathNameNode(node.path, name, node); - node.status = Node.STATUS_KNOWN; - addChildClassNode(clazzTreeRoot, node, false); - } - processRequired(node, musts, true); - if (arguments.length == 5 && declaration) { - declaration.status = node.status; - declaration.clazzList = arguments[4]; - } - node.declaration = declaration; - if (declaration) - node.status = Node.STATUS_CONTENT_LOADED; - processRequired(node, optionals, false); -}; - -/* private */ -var processRequired = function(node, arr, isMust) { - if (arr && arr.length) { - unwrapArray(arr); - for (var i = 0; i < arr.length; i++) { - var name = arr[i]; - if (!name) - continue; - if (isClassDefined(name) - || isClassExcluded(name)) - continue; - var n = findNode(name); - if (!n) { - n = new Node(); - n.name = name; - n.status = Node.STATUS_KNOWN; - } - n.requiredBy = node; - addChildClassNode(node, n, isMust); - } - } -} - -/* - * Try to be compatiable of Clazz - */ -if (window["Clazz"]) { - Clazz.load = load; -} else { - _Loader.load = load; -} -/** - * Map different class to the same path! Many classes may be packed into - * a *.z.js already. - * - * @path *.js path - * @name class name - * @node Node object - */ -/* private */ -var mappingPathNameNode = function(path, name, node) { - var map = mapPath2ClassNode; - var keyPath = "@" + path; - var v = map[keyPath]; - if (v) { - if (v instanceof Array) { - var existed = false; - for (var i = 0; i < v.length; i++) { - if (v[i].name == name) { - existed = true; - break; - } - } - if (!existed) - v.push(node); - } else { - map[keyPath] = [v, node]; - } - } else { - map[keyPath] = node; - } - map["#" + name] = node; -}; - -/* protected */ -var loadClassNode = function(node) { - var name = node.name; - if (!isClassDefined (name) - && !isClassExcluded (name)) { - var path = _Loader.getClasspathFor (name/*, true*/); - node.path = path; - mappingPathNameNode (path, name, node); - if (!loadedScripts[path]) { - loadScript(node, path, node.requiredBy, false); - return true; - } - } - return false; -}; - - -/** - * Used in package -/* public */ -var runtimeKeyClass = _Loader.runtimeKeyClass = "java.lang.String"; - -/** - * Queue used to store classes before key class is loaded. - */ -/* private */ -var queueBe4KeyClazz = []; - -/* private */ -var J2sLibBase; - -/** - * Return J2SLib base path from existed SCRIPT src attribute. - */ -/* public */ -_Loader.getJ2SLibBase = function(){ - var o = window["j2s.lib"]; - return (o ? o.base + (o.alias == "." ? "" : (o.alias ? o.alias : (o.version ? o.version : "1.0.0")) + "/") : null); -}; - -/** - * Indicate whether _Loader is loading script synchronously or - * asynchronously. - */ -/* private */ -var isAsynchronousLoading = true; - -/* private */ -var isUsingXMLHttpRequest = false; - -/* private */ -var loadingTimeLag = -1; - -_Loader.MODE_SCRIPT = 4; -_Loader.MODE_XHR = 2; -_Loader.MODE_SYNC = 1; - -/** - * String mode: - * asynchronous modes: - * async(...).script, async(...).xhr, async(...).xmlhttprequest, - * script.async(...), xhr.async(...), xmlhttprequest.async(...), - * script - * - * synchronous modes: - * sync(...).xhr, sync(...).xmlhttprequest, - * xhr.sync(...), xmlhttprequest.sync(...), - * xmlhttprequest, xhr - * - * Integer mode: - * Script 4; XHR 2; SYNC bit 1; - */ -/* public */ -_Loader.setLoadingMode = function(mode, timeLag) { - var async = true; - var ajax = true; - if (typeof mode == "string") { - mode = mode.toLowerCase(); - if (mode.indexOf("script") >= 0) - ajax = false; - else - async = (mode.indexOf("async") >=0); - async = false; // BH - } else { - if (mode & _Loader.MODE_SCRIPT) - ajax = false; - else - async = !(mode & _Loader.MODE_SYNC); - } - isUsingXMLHttpRequest = ajax; - isAsynchronousLoading = async; - loadingTimeLag = (async && timeLag >= 0 ? timeLag: -1); - return async; -}; - -/* private */ -var runtimeLoaded = function(){ - if (pkgRefCount || !isClassDefined(runtimeKeyClass)) - return; - var qbs = queueBe4KeyClazz; - for (var i = 0; i < qbs.length; i++) - _Loader.loadClass(qbs[i][0], qbs[i][1]); - queueBe4KeyClazz = []; -}; - -/* - * Load those key *.z.js. This *.z.js will be surely loaded before other - * queued *.js. - */ -/* public */ -_Loader.loadZJar = function(zjarPath, keyClass) { -// used only by package.js for core.z.js - var f = null; - var isArr = (keyClass instanceof Array); - if (isArr) - keyClass = keyClass[keyClass.length - 1]; - else - f = (keyClass == runtimeKeyClass ? runtimeLoaded : null); - _Loader.jarClasspath(zjarPath, isArr ? keyClass : [keyClass]); - // BH note: runtimeKeyClass is java.lang.String - _Loader.loadClass(keyClass, f, true); -}; - -var NodeMap = {}; -var _allNodes = []; - -/** - * The method help constructing the multiple-binary class dependency tree. - */ -/* private */ -var addChildClassNode = function(parent, child, isMust) { - var existed = false; - var arr; - if (isMust) { - arr = parent.musts; - if (!child.requiredBy) - child.requiredBy = parent; -// if (!parent.requiresMap){ -// parent.requires = []; -// parent.requiresMap = {}; -// } -// if (!parent.requiresMap[child.name]) { -// parent.requiresMap[child.name] = 1; -// parent.requires.push[child]; -// } - } else { - arr = parent.optionals; - } - if (!NodeMap[child.name]) { - _allNodes.push(child) - NodeMap[child.name]=child - } - for (var i = 0; i < arr.length; i++) { - if (arr[i].name == child.name) { - existed = true; - break; - } - } - if (!existed) { - arr.push(child); - if (isLoadingEntryClass - && child.name.indexOf("java") != 0 - && child.name.indexOf("net.sf.j2s.ajax") != 0) { - if (besidesJavaPackage) - isLoadingEntryClass = false; - besidesJavaPackage = true; -// } else if (child.name.indexOf("org.eclipse.swt") == 0 -// || child.name.indexOf("$wt") == 0) { -// window["swt.lazy.loading.callback"] = swtLazyLoading; -// if (needPackage("org.eclipse.swt")) -// return _Loader.loadPackage("org.eclipse.swt", function() {addParentClassNode(child, parent)}); - } - } - addParentClassNode(child, parent); -}; - -/* private */ -var addParentClassNode = function(child, parent) { - if (parent.name && parent != clazzTreeRoot && parent != child) - for (var i = 0; i < child.parents.length; i++) - if (child.parents[i].name == parent.name) - return; - child.parents.push(parent); -} - -/* private */ -var destroyClassNode = function(node) { - var parents = node.parents; - if (parents) - for (var k = parents.length; --k >= 0;) - removeArrayItem(parents[k].musts, node) || removeArrayItem(parents[k].optionals, node); -}; - -/* -/ * public * / -_Loader.unloadClassExt = function(qClazzName) { - if (definedClasses) - definedClasses[qClazzName] = false; - if (classpathMap["#" + qClazzName]) { - var pp = classpathMap["#" + qClazzName]; - classpathMap["#" + qClazzName] = null; - var arr = classpathMap["$" + pp]; - removeArrayItem(arr, qClazzName) && (classpathMap["$" + pp] = arr); - } - var n = findNode(qClazzName); - if (n) { - n.status = Node.STATUS_KNOWN; - loadedScripts[n.path] = false; - } - var path = _Loader.getClasspathFor (qClazzName); - loadedScripts[path] = false; - innerLoadedScripts[path] && (innerLoadedScripts[path] = false); - _Loader.onClassUnloaded(qClazzName); -}; -/ * private * / -var assureInnerClass = function(clzz, fun) { - clzz = clzz.__CLASS_NAME__; - if (Clazz.unloadedClasses[clzz]) { - if (clzz.indexOf("$") >= 0) - return; - var list = []; - var key = clzz + "$"; - for (var s in Clazz.unloadedClasses) - if (Clazz.unloadedClasses[s] && s.indexOf(key) == 0) - list.push(s); - if (!list.length) - return; - fun = "" + fun; - var idx1, idx2; - if ((idx1 = fun.indexOf(key)) < 0 || (idx2 = fun.indexOf("\"", idx1 + key.length)) < 0) - return; - clzz = fun.substring(idx1, idx2); - if (!Clazz.unloadedClasses[clzz] || (idx1 = fun.indexOf("{", idx2) + 1) == 0) - return; - if ((idx2 = fun.indexOf("(" + clzz + ",", idx1 + 3)) < 0 - || (idx2 = fun.lastIndexOf("}", idx2 - 1)) < 0) - return; - eval(fun.substring(idx1, idx2)); - Clazz.unloadedClasses[clzz] = null; - } -}; -*/ -Clazz.binaryFolders = _Loader.binaryFolders = [ _Loader.getJ2SLibBase() ]; - -})(Clazz, Clazz._Loader); - -//} -/****************************************************************************** - * Copyright (c) 2007 java2script.org and others. - * All rights reserved. This program and the accompanying materials - * are made available under the terms of the Eclipse Public License v1.0 - * which accompanies this distribution, and is available at - * http://www.eclipse.org/legal/epl-v10.html - * - * Contributors: - * Zhou Renjian - initial API and implementation - *****************************************************************************/ -/******* - * @author zhou renjian - * @create Jan 11, 2007 - *******/ - -Clazz._LoaderProgressMonitor = {}; - -;(function(CLPM, Jmol) { - -var fadeOutTimer = null; -var fadeAlpha = 0; -var monitorEl = null; -var lastScrollTop = 0; -var bindingParent = null; - -CLPM.DEFAULT_OPACITY = (Jmol && Jmol._j2sLoadMonitorOpacity ? Jmol._j2sLoadMonitorOpacity : 55); - -/* public */ -/*CLPM.initialize = function(parent) { - bindingParent = parent; - if (parent && !attached) { - attached = true; - //Clazz.addEvent (window, "unload", cleanup); - // window.attachEvent ("onunload", cleanup); - } -}; -*/ - -/* public */ -CLPM.hideMonitor = function(){ - monitorEl.style.display = "none"; -} - -/* public */ -CLPM.showStatus = function(msg, fading) { - if (!monitorEl) { - createHandle(); - if (!attached) { - attached = true; - //Clazz.addEvent (window, "unload", cleanup); - // window.attachEvent ("onunload", cleanup); - } - } - clearChildren(monitorEl); - if (msg == null) { - if (fading) { - fadeOut(); - } else { - CLPM.hideMonitor(); - } - return; - } - - monitorEl.appendChild(document.createTextNode ("" + msg)); - if (monitorEl.style.display == "none") { - monitorEl.style.display = ""; - } - setAlpha(CLPM.DEFAULT_OPACITY); - var offTop = getFixedOffsetTop(); - if (lastScrollTop != offTop) { - lastScrollTop = offTop; - monitorEl.style.bottom = (lastScrollTop + 4) + "px"; - } - if (fading) { - fadeOut(); - } -}; - -/* private static */ -var clearChildren = function(el) { - if (!el) - return; - for (var i = el.childNodes.length; --i >= 0;) { - var child = el.childNodes[i]; - if (!child) - continue; - if (child.childNodes && child.childNodes.length) - clearChildren (child); - try { - el.removeChild (child); - } catch (e) {}; - } -}; -/* private */ -var setAlpha = function(alpha) { - if (fadeOutTimer && alpha == CLPM.DEFAULT_OPACITY) { - window.clearTimeout (fadeOutTimer); - fadeOutTimer = null; - } - fadeAlpha = alpha; - var ua = navigator.userAgent.toLowerCase(); - monitorEl.style.filter = "Alpha(Opacity=" + alpha + ")"; - monitorEl.style.opacity = alpha / 100.0; -}; -/* private */ -var hidingOnMouseOver = function(){ - CLPM.hideMonitor(); -}; - -/* private */ -var attached = false; -/* private */ -var cleanup = function(){ - //if (monitorEl) { - // monitorEl.onmouseover = null; - //} - monitorEl = null; - bindingParent = null; - //Clazz.removeEvent (window, "unload", cleanup); - //window.detachEvent ("onunload", cleanup); - attached = false; -}; -/* private */ -var createHandle = function(){ - var div = document.createElement ("DIV"); - div.id = "_Loader-status"; - div.style.cssText = "position:absolute;bottom:4px;left:4px;padding:2px 8px;" - + "z-index:" + (window["j2s.lib"].monitorZIndex || 10000) + ";background-color:#8e0000;color:yellow;" - + "font-family:Arial, sans-serif;font-size:10pt;white-space:nowrap;"; - div.onmouseover = hidingOnMouseOver; - monitorEl = div; - if (bindingParent) { - bindingParent.appendChild(div); - } else { - document.body.appendChild(div); - } - return div; -}; -/* private */ - -var fadeOut = function(){ - if (monitorEl.style.display == "none") return; - if (fadeAlpha == CLPM.DEFAULT_OPACITY) { - fadeOutTimer = window.setTimeout(function(){ - fadeOut(); - }, 750); - fadeAlpha -= 5; - } else if (fadeAlpha - 10 >= 0) { - setAlpha(fadeAlpha - 10); - fadeOutTimer = window.setTimeout(function(){ - fadeOut(); - }, 40); - } else { - monitorEl.style.display = "none"; - } -}; -/* private */ -var getFixedOffsetTop = function(){ - if (bindingParent) { - var b = bindingParent; - return b.scrollTop; - } - var dua = navigator.userAgent; - var b = document.body; - var p = b.parentNode; - var pcHeight = p.clientHeight; - var bcScrollTop = b.scrollTop + b.offsetTop; - var pcScrollTop = p.scrollTop + p.offsetTop; - return (dua.indexOf("Opera") < 0 && document.all ? (pcHeight == 0 ? bcScrollTop : pcScrollTop) - : dua.indexOf("Gecko") < 0 ? (pcHeight == p.offsetHeight - && pcHeight == p.scrollHeight ? bcScrollTop : pcScrollTop) : bcScrollTop); -}; - -/* not used in Jmol -if (window["ClazzLoader"]) { - _Loader.onScriptLoading = function(file) { - CLPM.showStatus("Loading " + file + "..."); - }; - _Loader.onScriptLoaded = function(file, isError) { - CLPM.showStatus(file + (isError ? " loading failed." : " loaded."), true); - }; - _Loader.onGlobalLoaded = function(file) { - CLPM.showStatus("Application loaded.", true); - }; - _Loader.onClassUnloaded = function(clazz) { - CLPM.showStatus("Class " + clazz + " is unloaded.", true); - }; -} -*/ - -})(Clazz._LoaderProgressMonitor, Jmol); - -//} -/****************************************************************************** - * Copyright (c) 2007 java2script.org and others. - * All rights reserved. This program and the accompanying materials - * are made available under the terms of the Eclipse Public License v1.0 - * which accompanies this distribution, and is available at - * http://www.eclipse.org/legal/epl-v10.html - * - * Contributors: - * Zhou Renjian - initial API and implementation - *****************************************************************************/ -/******* - * @author zhou renjian - * @create Nov 5, 2005 - *******/ - -;(function(Con, Sys) { -/** - * Setting maxTotalLines to -1 will not limit the console result - */ -/* protected */ -Con.maxTotalLines = 10000; - -/* protected */ -Con.setMaxTotalLines = function(lines) { - Con.maxTotalLines = (lines > 0 ? lines : 999999); -} - -/* protected */ -Con.maxLatency = 40; - -/* protected */ -Con.setMaxLatency = function(latency) { - Con.maxLatency = (latency > 0 ? latency : 40); -}; - -/* protected */ -Con.pinning = false; - -/* protected */ -Con.enablePinning = function(enabled) { - Con.pinning = enabled; -}; - -/* private */ -Con.linesCount = 0; - -/* private */ -Con.metLineBreak = false; - - -/* - * Give an extension point so external script can create and bind the console - * themself. - * - * TODO: provide more template of binding console window to browser. - */ -/* protected */ -Con.createConsoleWindow = function(parentEl) { - var console = document.createElement ("DIV"); - console.style.cssText = "font-family:monospace, Arial, sans-serif;"; - document.body.appendChild (console); - return console; -}; - -var c160 = String.fromCharCode(160); //nbsp; -c160 += c160+c160+c160; - -/* protected */ -Con.consoleOutput = function(s, color) { - var o = window["j2s.lib"]; - var console = (o && o.console); - if (console && typeof console == "string") - console = document.getElementById(console) - if (!console) - return false; // BH this just means we have turned off all console action - if (Con.linesCount > Con.maxTotalLines) { - for (var i = 0; i < Con.linesCount - Con.maxTotalLines; i++) { - if (console && console.childNodes.length > 0) { - console.removeChild (console.childNodes[0]); - } - } - Con.linesCount = Con.maxTotalLines; - } - - var willMeetLineBreak = false; - s = (typeof s == "undefined" ? "" : s == null ? "null" : "" + s); - s = s.replace (/\t/g, c160); - if (s.length > 0) - switch (s.charAt(s.length - 1)) { - case '\n': - case '\r': - s = (s.length > 1 ? s.substring (0, s.length - (s.charAt (s.length - 2) == '\r' ? 2 : 1)) : ""); - willMeetLineBreak = true; - break; - } - - var lines = null; - s = s.replace (/\t/g, c160); - lines = s.split(/\r\n|\r|\n/g); - for (var i = 0, last = lines.length - 1; i <= last; i++) { - var lastLineEl = null; - if (Con.metLineBreak || Con.linesCount == 0 - || console.childNodes.length < 1) { - lastLineEl = document.createElement ("DIV"); - console.appendChild (lastLineEl); - lastLineEl.style.whiteSpace = "nowrap"; - Con.linesCount++; - } else { - try { - lastLineEl = console.childNodes[console.childNodes.length - 1]; - } catch (e) { - lastLineEl = document.createElement ("DIV"); - console.appendChild (lastLineEl); - lastLineEl.style.whiteSpace = "nowrap"; - Con.linesCount++; - } - } - var el = document.createElement ("SPAN"); - lastLineEl.appendChild (el); - el.style.whiteSpace = "nowrap"; - if (color) - el.style.color = color; - var l = lines[i] - if (l.length == 0) - l = c160; - el.appendChild(document.createTextNode(l)); - if (!Con.pinning) - console.scrollTop += 100; - Con.metLineBreak = (i != last || willMeetLineBreak); - } - - var cssClazzName = console.parentNode.className; - if (!Con.pinning && cssClazzName - && cssClazzName.indexOf ("composite") != -1) { - console.parentNode.scrollTop = console.parentNode.scrollHeight; - } - Con.lastOutputTime = new Date().getTime(); -}; - -/* - * Clear all contents inside the console. - */ -/* public */ -Con.clear = function(){ - try { - Con.metLineBreak = true; - var o = window["j2s.lib"]; - var console = o && o.console; - if (!console || !(console = document.getElementById (console))) - return; - var childNodes = console.childNodes; - for (var i = childNodes.length; --i >= 0;) - console.removeChild (childNodes[i]); - Con.linesCount = 0; - } catch(e){}; -}; - -/* public */ -Clazz.alert = function(s) { - Con.consoleOutput (s + "\r\n"); - Jmol.clazzAlert(s); -}; - - -/* public */ -Sys.out.print = function(s) { - Con.consoleOutput (s); -}; -/* public */ -Sys.out.println = function(s) { - Con.consoleOutput(typeof s == "undefined" ? "\r\n" : s == null ? s = "null\r\n" : s + "\r\n"); -}; - -Sys.out.write = function(buf, offset, len) { - Sys.out.print(String.instantialize(buf).substring(offset, offset+len)); -}; - -/* public */ -Sys.err.__CLASS_NAME__ = "java.io.PrintStream"; - -/* public */ -Sys.err.print = function(s) { - Con.consoleOutput (s, "red"); -}; - -/* public */ -Sys.err.println = function(s) { - Con.consoleOutput (typeof s == "undefined" ? "\r\n" : s == null ? s = "null\r\n" : s + "\r\n", "red"); -}; - -Sys.err.write = function(buf, offset, len) { - Sys.err.print(String.instantialize(buf).substring(offset, offset+len)); -}; - -})(Clazz.Console, System); - -})(Clazz, Jmol); // requires JSmolCore.js - -}; // called by external application diff --git a/legacy/js/t b/legacy/js/t deleted file mode 100644 index bee9854..0000000 --- a/legacy/js/t +++ /dev/null @@ -1,22520 +0,0 @@ -/*! - * jQuery JavaScript Library v3.7.1 - * https://jquery.com/ - * - * Copyright OpenJS Foundation and other contributors - * Released under the MIT license - * https://jquery.org/license - * - * Date: 2023-08-28T13:37Z - */ -( function( global, factory ) { - - "use strict"; - - if ( typeof module === "object" && typeof module.exports === "object" ) { - - // For CommonJS and CommonJS-like environments where a proper `window` - // is present, execute the factory and get jQuery. - // For environments that do not have a `window` with a `document` - // (such as Node.js), expose a factory as module.exports. - // This accentuates the need for the creation of a real `window`. - // e.g. var jQuery = require("jquery")(window); - // See ticket trac-14549 for more info. - module.exports = global.document ? - factory( global, true ) : - function( w ) { - if ( !w.document ) { - throw new Error( "jQuery requires a window with a document" ); - } - return factory( w ); - }; - } else { - factory( global ); - } - -// Pass this if window is not defined yet -} )( typeof window !== "undefined" ? window : this, function( window, noGlobal ) { - -// Edge <= 12 - 13+, Firefox <=18 - 45+, IE 10 - 11, Safari 5.1 - 9+, iOS 6 - 9.1 -// throw exceptions when non-strict code (e.g., ASP.NET 4.5) accesses strict mode -// arguments.callee.caller (trac-13335). But as of jQuery 3.0 (2016), strict mode should be common -// enough that all such attempts are guarded in a try block. -"use strict"; - -var arr = []; - -var getProto = Object.getPrototypeOf; - -var slice = arr.slice; - -var flat = arr.flat ? function( array ) { - return arr.flat.call( array ); -} : function( array ) { - return arr.concat.apply( [], array ); -}; - - -var push = arr.push; - -var indexOf = arr.indexOf; - -var class2type = {}; - -var toString = class2type.toString; - -var hasOwn = class2type.hasOwnProperty; - -var fnToString = hasOwn.toString; - -var ObjectFunctionString = fnToString.call( Object ); - -var support = {}; - -var isFunction = function isFunction( obj ) { - - // Support: Chrome <=57, Firefox <=52 - // In some browsers, typeof returns "function" for HTML elements - // (i.e., `typeof document.createElement( "object" ) === "function"`). - // We don't want to classify *any* DOM node as a function. - // Support: QtWeb <=3.8.5, WebKit <=534.34, wkhtmltopdf tool <=0.12.5 - // Plus for old WebKit, typeof returns "function" for HTML collections - // (e.g., `typeof document.getElementsByTagName("div") === "function"`). (gh-4756) - return typeof obj === "function" && typeof obj.nodeType !== "number" && - typeof obj.item !== "function"; - }; - - -var isWindow = function isWindow( obj ) { - return obj != null && obj === obj.window; - }; - - -var document = window.document; - - - - var preservedScriptAttributes = { - type: true, - src: true, - nonce: true, - noModule: true - }; - - function DOMEval( code, node, doc ) { - doc = doc || document; - - var i, val, - script = doc.createElement( "script" ); - - script.text = code; - if ( node ) { - for ( i in preservedScriptAttributes ) { - - // Support: Firefox 64+, Edge 18+ - // Some browsers don't support the "nonce" property on scripts. - // On the other hand, just using `getAttribute` is not enough as - // the `nonce` attribute is reset to an empty string whenever it - // becomes browsing-context connected. - // See https://github.com/whatwg/html/issues/2369 - // See https://html.spec.whatwg.org/#nonce-attributes - // The `node.getAttribute` check was added for the sake of - // `jQuery.globalEval` so that it can fake a nonce-containing node - // via an object. - val = node[ i ] || node.getAttribute && node.getAttribute( i ); - if ( val ) { - script.setAttribute( i, val ); - } - } - } - doc.head.appendChild( script ).parentNode.removeChild( script ); - } - - -function toType( obj ) { - if ( obj == null ) { - return obj + ""; - } - - // Support: Android <=2.3 only (functionish RegExp) - return typeof obj === "object" || typeof obj === "function" ? - class2type[ toString.call( obj ) ] || "object" : - typeof obj; -} -/* global Symbol */ -// Defining this global in .eslintrc.json would create a danger of using the global -// unguarded in another place, it seems safer to define global only for this module - - - -var version = "3.7.1", - - rhtmlSuffix = /HTML$/i, - - // Define a local copy of jQuery - jQuery = function( selector, context ) { - - // The jQuery object is actually just the init constructor 'enhanced' - // Need init if jQuery is called (just allow error to be thrown if not included) - return new jQuery.fn.init( selector, context ); - }; - -jQuery.fn = jQuery.prototype = { - - // The current version of jQuery being used - jquery: version, - - constructor: jQuery, - - // The default length of a jQuery object is 0 - length: 0, - - toArray: function() { - return slice.call( this ); - }, - - // Get the Nth element in the matched element set OR - // Get the whole matched element set as a clean array - get: function( num ) { - - // Return all the elements in a clean array - if ( num == null ) { - return slice.call( this ); - } - - // Return just the one element from the set - return num < 0 ? this[ num + this.length ] : this[ num ]; - }, - - // Take an array of elements and push it onto the stack - // (returning the new matched element set) - pushStack: function( elems ) { - - // Build a new jQuery matched element set - var ret = jQuery.merge( this.constructor(), elems ); - - // Add the old object onto the stack (as a reference) - ret.prevObject = this; - - // Return the newly-formed element set - return ret; - }, - - // Execute a callback for every element in the matched set. - each: function( callback ) { - return jQuery.each( this, callback ); - }, - - map: function( callback ) { - return this.pushStack( jQuery.map( this, function( elem, i ) { - return callback.call( elem, i, elem ); - } ) ); - }, - - slice: function() { - return this.pushStack( slice.apply( this, arguments ) ); - }, - - first: function() { - return this.eq( 0 ); - }, - - last: function() { - return this.eq( -1 ); - }, - - even: function() { - return this.pushStack( jQuery.grep( this, function( _elem, i ) { - return ( i + 1 ) % 2; - } ) ); - }, - - odd: function() { - return this.pushStack( jQuery.grep( this, function( _elem, i ) { - return i % 2; - } ) ); - }, - - eq: function( i ) { - var len = this.length, - j = +i + ( i < 0 ? len : 0 ); - return this.pushStack( j >= 0 && j < len ? [ this[ j ] ] : [] ); - }, - - end: function() { - return this.prevObject || this.constructor(); - }, - - // For internal use only. - // Behaves like an Array's method, not like a jQuery method. - push: push, - sort: arr.sort, - splice: arr.splice -}; - -jQuery.extend = jQuery.fn.extend = function() { - var options, name, src, copy, copyIsArray, clone, - target = arguments[ 0 ] || {}, - i = 1, - length = arguments.length, - deep = false; - - // Handle a deep copy situation - if ( typeof target === "boolean" ) { - deep = target; - - // Skip the boolean and the target - target = arguments[ i ] || {}; - i++; - } - - // Handle case when target is a string or something (possible in deep copy) - if ( typeof target !== "object" && !isFunction( target ) ) { - target = {}; - } - - // Extend jQuery itself if only one argument is passed - if ( i === length ) { - target = this; - i--; - } - - for ( ; i < length; i++ ) { - - // Only deal with non-null/undefined values - if ( ( options = arguments[ i ] ) != null ) { - - // Extend the base object - for ( name in options ) { - copy = options[ name ]; - - // Prevent Object.prototype pollution - // Prevent never-ending loop - if ( name === "__proto__" || target === copy ) { - continue; - } - - // Recurse if we're merging plain objects or arrays - if ( deep && copy && ( jQuery.isPlainObject( copy ) || - ( copyIsArray = Array.isArray( copy ) ) ) ) { - src = target[ name ]; - - // Ensure proper type for the source value - if ( copyIsArray && !Array.isArray( src ) ) { - clone = []; - } else if ( !copyIsArray && !jQuery.isPlainObject( src ) ) { - clone = {}; - } else { - clone = src; - } - copyIsArray = false; - - // Never move original objects, clone them - target[ name ] = jQuery.extend( deep, clone, copy ); - - // Don't bring in undefined values - } else if ( copy !== undefined ) { - target[ name ] = copy; - } - } - } - } - - // Return the modified object - return target; -}; - -jQuery.extend( { - - // Unique for each copy of jQuery on the page - expando: "jQuery" + ( version + Math.random() ).replace( /\D/g, "" ), - - // Assume jQuery is ready without the ready module - isReady: true, - - error: function( msg ) { - throw new Error( msg ); - }, - - noop: function() {}, - - isPlainObject: function( obj ) { - var proto, Ctor; - - // Detect obvious negatives - // Use toString instead of jQuery.type to catch host objects - if ( !obj || toString.call( obj ) !== "[object Object]" ) { - return false; - } - - proto = getProto( obj ); - - // Objects with no prototype (e.g., `Object.create( null )`) are plain - if ( !proto ) { - return true; - } - - // Objects with prototype are plain iff they were constructed by a global Object function - Ctor = hasOwn.call( proto, "constructor" ) && proto.constructor; - return typeof Ctor === "function" && fnToString.call( Ctor ) === ObjectFunctionString; - }, - - isEmptyObject: function( obj ) { - var name; - - for ( name in obj ) { - return false; - } - return true; - }, - - // Evaluates a script in a provided context; falls back to the global one - // if not specified. - globalEval: function( code, options, doc ) { - DOMEval( code, { nonce: options && options.nonce }, doc ); - }, - - each: function( obj, callback ) { - var length, i = 0; - - if ( isArrayLike( obj ) ) { - length = obj.length; - for ( ; i < length; i++ ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } else { - for ( i in obj ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } - - return obj; - }, - - - // Retrieve the text value of an array of DOM nodes - text: function( elem ) { - var node, - ret = "", - i = 0, - nodeType = elem.nodeType; - - if ( !nodeType ) { - - // If no nodeType, this is expected to be an array - while ( ( node = elem[ i++ ] ) ) { - - // Do not traverse comment nodes - ret += jQuery.text( node ); - } - } - if ( nodeType === 1 || nodeType === 11 ) { - return elem.textContent; - } - if ( nodeType === 9 ) { - return elem.documentElement.textContent; - } - if ( nodeType === 3 || nodeType === 4 ) { - return elem.nodeValue; - } - - // Do not include comment or processing instruction nodes - - return ret; - }, - - // results is for internal usage only - makeArray: function( arr, results ) { - var ret = results || []; - - if ( arr != null ) { - if ( isArrayLike( Object( arr ) ) ) { - jQuery.merge( ret, - typeof arr === "string" ? - [ arr ] : arr - ); - } else { - push.call( ret, arr ); - } - } - - return ret; - }, - - inArray: function( elem, arr, i ) { - return arr == null ? -1 : indexOf.call( arr, elem, i ); - }, - - isXMLDoc: function( elem ) { - var namespace = elem && elem.namespaceURI, - docElem = elem && ( elem.ownerDocument || elem ).documentElement; - - // Assume HTML when documentElement doesn't yet exist, such as inside - // document fragments. - return !rhtmlSuffix.test( namespace || docElem && docElem.nodeName || "HTML" ); - }, - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - merge: function( first, second ) { - var len = +second.length, - j = 0, - i = first.length; - - for ( ; j < len; j++ ) { - first[ i++ ] = second[ j ]; - } - - first.length = i; - - return first; - }, - - grep: function( elems, callback, invert ) { - var callbackInverse, - matches = [], - i = 0, - length = elems.length, - callbackExpect = !invert; - - // Go through the array, only saving the items - // that pass the validator function - for ( ; i < length; i++ ) { - callbackInverse = !callback( elems[ i ], i ); - if ( callbackInverse !== callbackExpect ) { - matches.push( elems[ i ] ); - } - } - - return matches; - }, - - // arg is for internal usage only - map: function( elems, callback, arg ) { - var length, value, - i = 0, - ret = []; - - // Go through the array, translating each of the items to their new values - if ( isArrayLike( elems ) ) { - length = elems.length; - for ( ; i < length; i++ ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - - // Go through every key on the object, - } else { - for ( i in elems ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - } - - // Flatten any nested arrays - return flat( ret ); - }, - - // A global GUID counter for objects - guid: 1, - - // jQuery.support is not used in Core but other projects attach their - // properties to it so it needs to exist. - support: support -} ); - -if ( typeof Symbol === "function" ) { - jQuery.fn[ Symbol.iterator ] = arr[ Symbol.iterator ]; -} - -// Populate the class2type map -jQuery.each( "Boolean Number String Function Array Date RegExp Object Error Symbol".split( " " ), - function( _i, name ) { - class2type[ "[object " + name + "]" ] = name.toLowerCase(); - } ); - -function isArrayLike( obj ) { - - // Support: real iOS 8.2 only (not reproducible in simulator) - // `in` check used to prevent JIT error (gh-2145) - // hasOwn isn't used here due to false negatives - // regarding Nodelist length in IE - var length = !!obj && "length" in obj && obj.length, - type = toType( obj ); - - if ( isFunction( obj ) || isWindow( obj ) ) { - return false; - } - - return type === "array" || length === 0 || - typeof length === "number" && length > 0 && ( length - 1 ) in obj; -} - - -function nodeName( elem, name ) { - - return elem.nodeName && elem.nodeName.toLowerCase() === name.toLowerCase(); - -} -var pop = arr.pop; - - -var sort = arr.sort; - - -var splice = arr.splice; - - -var whitespace = "[\\x20\\t\\r\\n\\f]"; - - -var rtrimCSS = new RegExp( - "^" + whitespace + "+|((?:^|[^\\\\])(?:\\\\.)*)" + whitespace + "+$", - "g" -); - - - - -// Note: an element does not contain itself -jQuery.contains = function( a, b ) { - var bup = b && b.parentNode; - - return a === bup || !!( bup && bup.nodeType === 1 && ( - - // Support: IE 9 - 11+ - // IE doesn't have `contains` on SVG. - a.contains ? - a.contains( bup ) : - a.compareDocumentPosition && a.compareDocumentPosition( bup ) & 16 - ) ); -}; - - - - -// CSS string/identifier serialization -// https://drafts.csswg.org/cssom/#common-serializing-idioms -var rcssescape = /([\0-\x1f\x7f]|^-?\d)|^-$|[^\x80-\uFFFF\w-]/g; - -function fcssescape( ch, asCodePoint ) { - if ( asCodePoint ) { - - // U+0000 NULL becomes U+FFFD REPLACEMENT CHARACTER - if ( ch === "\0" ) { - return "\uFFFD"; - } - - // Control characters and (dependent upon position) numbers get escaped as code points - return ch.slice( 0, -1 ) + "\\" + ch.charCodeAt( ch.length - 1 ).toString( 16 ) + " "; - } - - // Other potentially-special ASCII characters get backslash-escaped - return "\\" + ch; -} - -jQuery.escapeSelector = function( sel ) { - return ( sel + "" ).replace( rcssescape, fcssescape ); -}; - - - - -var preferredDoc = document, - pushNative = push; - -( function() { - -var i, - Expr, - outermostContext, - sortInput, - hasDuplicate, - push = pushNative, - - // Local document vars - document, - documentElement, - documentIsHTML, - rbuggyQSA, - matches, - - // Instance-specific data - expando = jQuery.expando, - dirruns = 0, - done = 0, - classCache = createCache(), - tokenCache = createCache(), - compilerCache = createCache(), - nonnativeSelectorCache = createCache(), - sortOrder = function( a, b ) { - if ( a === b ) { - hasDuplicate = true; - } - return 0; - }, - - booleans = "checked|selected|async|autofocus|autoplay|controls|defer|disabled|hidden|ismap|" + - "loop|multiple|open|readonly|required|scoped", - - // Regular expressions - - // https://www.w3.org/TR/css-syntax-3/#ident-token-diagram - identifier = "(?:\\\\[\\da-fA-F]{1,6}" + whitespace + - "?|\\\\[^\\r\\n\\f]|[\\w-]|[^\0-\\x7f])+", - - // Attribute selectors: https://www.w3.org/TR/selectors/#attribute-selectors - attributes = "\\[" + whitespace + "*(" + identifier + ")(?:" + whitespace + - - // Operator (capture 2) - "*([*^$|!~]?=)" + whitespace + - - // "Attribute values must be CSS identifiers [capture 5] or strings [capture 3 or capture 4]" - "*(?:'((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\"|(" + identifier + "))|)" + - whitespace + "*\\]", - - pseudos = ":(" + identifier + ")(?:\\((" + - - // To reduce the number of selectors needing tokenize in the preFilter, prefer arguments: - // 1. quoted (capture 3; capture 4 or capture 5) - "('((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\")|" + - - // 2. simple (capture 6) - "((?:\\\\.|[^\\\\()[\\]]|" + attributes + ")*)|" + - - // 3. anything else (capture 2) - ".*" + - ")\\)|)", - - // Leading and non-escaped trailing whitespace, capturing some non-whitespace characters preceding the latter - rwhitespace = new RegExp( whitespace + "+", "g" ), - - rcomma = new RegExp( "^" + whitespace + "*," + whitespace + "*" ), - rleadingCombinator = new RegExp( "^" + whitespace + "*([>+~]|" + whitespace + ")" + - whitespace + "*" ), - rdescend = new RegExp( whitespace + "|>" ), - - rpseudo = new RegExp( pseudos ), - ridentifier = new RegExp( "^" + identifier + "$" ), - - matchExpr = { - ID: new RegExp( "^#(" + identifier + ")" ), - CLASS: new RegExp( "^\\.(" + identifier + ")" ), - TAG: new RegExp( "^(" + identifier + "|[*])" ), - ATTR: new RegExp( "^" + attributes ), - PSEUDO: new RegExp( "^" + pseudos ), - CHILD: new RegExp( - "^:(only|first|last|nth|nth-last)-(child|of-type)(?:\\(" + - whitespace + "*(even|odd|(([+-]|)(\\d*)n|)" + whitespace + "*(?:([+-]|)" + - whitespace + "*(\\d+)|))" + whitespace + "*\\)|)", "i" ), - bool: new RegExp( "^(?:" + booleans + ")$", "i" ), - - // For use in libraries implementing .is() - // We use this for POS matching in `select` - needsContext: new RegExp( "^" + whitespace + - "*[>+~]|:(even|odd|eq|gt|lt|nth|first|last)(?:\\(" + whitespace + - "*((?:-\\d)?\\d*)" + whitespace + "*\\)|)(?=[^-]|$)", "i" ) - }, - - rinputs = /^(?:input|select|textarea|button)$/i, - rheader = /^h\d$/i, - - // Easily-parseable/retrievable ID or TAG or CLASS selectors - rquickExpr = /^(?:#([\w-]+)|(\w+)|\.([\w-]+))$/, - - rsibling = /[+~]/, - - // CSS escapes - // https://www.w3.org/TR/CSS21/syndata.html#escaped-characters - runescape = new RegExp( "\\\\[\\da-fA-F]{1,6}" + whitespace + - "?|\\\\([^\\r\\n\\f])", "g" ), - funescape = function( escape, nonHex ) { - var high = "0x" + escape.slice( 1 ) - 0x10000; - - if ( nonHex ) { - - // Strip the backslash prefix from a non-hex escape sequence - return nonHex; - } - - // Replace a hexadecimal escape sequence with the encoded Unicode code point - // Support: IE <=11+ - // For values outside the Basic Multilingual Plane (BMP), manually construct a - // surrogate pair - return high < 0 ? - String.fromCharCode( high + 0x10000 ) : - String.fromCharCode( high >> 10 | 0xD800, high & 0x3FF | 0xDC00 ); - }, - - // Used for iframes; see `setDocument`. - // Support: IE 9 - 11+, Edge 12 - 18+ - // Removing the function wrapper causes a "Permission Denied" - // error in IE/Edge. - unloadHandler = function() { - setDocument(); - }, - - inDisabledFieldset = addCombinator( - function( elem ) { - return elem.disabled === true && nodeName( elem, "fieldset" ); - }, - { dir: "parentNode", next: "legend" } - ); - -// Support: IE <=9 only -// Accessing document.activeElement can throw unexpectedly -// https://bugs.jquery.com/ticket/13393 -function safeActiveElement() { - try { - return document.activeElement; - } catch ( err ) { } -} - -// Optimize for push.apply( _, NodeList ) -try { - push.apply( - ( arr = slice.call( preferredDoc.childNodes ) ), - preferredDoc.childNodes - ); - - // Support: Android <=4.0 - // Detect silently failing push.apply - // eslint-disable-next-line no-unused-expressions - arr[ preferredDoc.childNodes.length ].nodeType; -} catch ( e ) { - push = { - apply: function( target, els ) { - pushNative.apply( target, slice.call( els ) ); - }, - call: function( target ) { - pushNative.apply( target, slice.call( arguments, 1 ) ); - } - }; -} - -function find( selector, context, results, seed ) { - var m, i, elem, nid, match, groups, newSelector, - newContext = context && context.ownerDocument, - - // nodeType defaults to 9, since context defaults to document - nodeType = context ? context.nodeType : 9; - - results = results || []; - - // Return early from calls with invalid selector or context - if ( typeof selector !== "string" || !selector || - nodeType !== 1 && nodeType !== 9 && nodeType !== 11 ) { - - return results; - } - - // Try to shortcut find operations (as opposed to filters) in HTML documents - if ( !seed ) { - setDocument( context ); - context = context || document; - - if ( documentIsHTML ) { - - // If the selector is sufficiently simple, try using a "get*By*" DOM method - // (excepting DocumentFragment context, where the methods don't exist) - if ( nodeType !== 11 && ( match = rquickExpr.exec( selector ) ) ) { - - // ID selector - if ( ( m = match[ 1 ] ) ) { - - // Document context - if ( nodeType === 9 ) { - if ( ( elem = context.getElementById( m ) ) ) { - - // Support: IE 9 only - // getElementById can match elements by name instead of ID - if ( elem.id === m ) { - push.call( results, elem ); - return results; - } - } else { - return results; - } - - // Element context - } else { - - // Support: IE 9 only - // getElementById can match elements by name instead of ID - if ( newContext && ( elem = newContext.getElementById( m ) ) && - find.contains( context, elem ) && - elem.id === m ) { - - push.call( results, elem ); - return results; - } - } - - // Type selector - } else if ( match[ 2 ] ) { - push.apply( results, context.getElementsByTagName( selector ) ); - return results; - - // Class selector - } else if ( ( m = match[ 3 ] ) && context.getElementsByClassName ) { - push.apply( results, context.getElementsByClassName( m ) ); - return results; - } - } - - // Take advantage of querySelectorAll - if ( !nonnativeSelectorCache[ selector + " " ] && - ( !rbuggyQSA || !rbuggyQSA.test( selector ) ) ) { - - newSelector = selector; - newContext = context; - - // qSA considers elements outside a scoping root when evaluating child or - // descendant combinators, which is not what we want. - // In such cases, we work around the behavior by prefixing every selector in the - // list with an ID selector referencing the scope context. - // The technique has to be used as well when a leading combinator is used - // as such selectors are not recognized by querySelectorAll. - // Thanks to Andrew Dupont for this technique. - if ( nodeType === 1 && - ( rdescend.test( selector ) || rleadingCombinator.test( selector ) ) ) { - - // Expand context for sibling selectors - newContext = rsibling.test( selector ) && testContext( context.parentNode ) || - context; - - // We can use :scope instead of the ID hack if the browser - // supports it & if we're not changing the context. - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when - // strict-comparing two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( newContext != context || !support.scope ) { - - // Capture the context ID, setting it first if necessary - if ( ( nid = context.getAttribute( "id" ) ) ) { - nid = jQuery.escapeSelector( nid ); - } else { - context.setAttribute( "id", ( nid = expando ) ); - } - } - - // Prefix every selector in the list - groups = tokenize( selector ); - i = groups.length; - while ( i-- ) { - groups[ i ] = ( nid ? "#" + nid : ":scope" ) + " " + - toSelector( groups[ i ] ); - } - newSelector = groups.join( "," ); - } - - try { - push.apply( results, - newContext.querySelectorAll( newSelector ) - ); - return results; - } catch ( qsaError ) { - nonnativeSelectorCache( selector, true ); - } finally { - if ( nid === expando ) { - context.removeAttribute( "id" ); - } - } - } - } - } - - // All others - return select( selector.replace( rtrimCSS, "$1" ), context, results, seed ); -} - -/** - * Create key-value caches of limited size - * @returns {function(string, object)} Returns the Object data after storing it on itself with - * property name the (space-suffixed) string and (if the cache is larger than Expr.cacheLength) - * deleting the oldest entry - */ -function createCache() { - var keys = []; - - function cache( key, value ) { - - // Use (key + " ") to avoid collision with native prototype properties - // (see https://github.com/jquery/sizzle/issues/157) - if ( keys.push( key + " " ) > Expr.cacheLength ) { - - // Only keep the most recent entries - delete cache[ keys.shift() ]; - } - return ( cache[ key + " " ] = value ); - } - return cache; -} - -/** - * Mark a function for special use by jQuery selector module - * @param {Function} fn The function to mark - */ -function markFunction( fn ) { - fn[ expando ] = true; - return fn; -} - -/** - * Support testing using an element - * @param {Function} fn Passed the created element and returns a boolean result - */ -function assert( fn ) { - var el = document.createElement( "fieldset" ); - - try { - return !!fn( el ); - } catch ( e ) { - return false; - } finally { - - // Remove from its parent by default - if ( el.parentNode ) { - el.parentNode.removeChild( el ); - } - - // release memory in IE - el = null; - } -} - -/** - * Returns a function to use in pseudos for input types - * @param {String} type - */ -function createInputPseudo( type ) { - return function( elem ) { - return nodeName( elem, "input" ) && elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for buttons - * @param {String} type - */ -function createButtonPseudo( type ) { - return function( elem ) { - return ( nodeName( elem, "input" ) || nodeName( elem, "button" ) ) && - elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for :enabled/:disabled - * @param {Boolean} disabled true for :disabled; false for :enabled - */ -function createDisabledPseudo( disabled ) { - - // Known :disabled false positives: fieldset[disabled] > legend:nth-of-type(n+2) :can-disable - return function( elem ) { - - // Only certain elements can match :enabled or :disabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-enabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-disabled - if ( "form" in elem ) { - - // Check for inherited disabledness on relevant non-disabled elements: - // * listed form-associated elements in a disabled fieldset - // https://html.spec.whatwg.org/multipage/forms.html#category-listed - // https://html.spec.whatwg.org/multipage/forms.html#concept-fe-disabled - // * option elements in a disabled optgroup - // https://html.spec.whatwg.org/multipage/forms.html#concept-option-disabled - // All such elements have a "form" property. - if ( elem.parentNode && elem.disabled === false ) { - - // Option elements defer to a parent optgroup if present - if ( "label" in elem ) { - if ( "label" in elem.parentNode ) { - return elem.parentNode.disabled === disabled; - } else { - return elem.disabled === disabled; - } - } - - // Support: IE 6 - 11+ - // Use the isDisabled shortcut property to check for disabled fieldset ancestors - return elem.isDisabled === disabled || - - // Where there is no isDisabled, check manually - elem.isDisabled !== !disabled && - inDisabledFieldset( elem ) === disabled; - } - - return elem.disabled === disabled; - - // Try to winnow out elements that can't be disabled before trusting the disabled property. - // Some victims get caught in our net (label, legend, menu, track), but it shouldn't - // even exist on them, let alone have a boolean value. - } else if ( "label" in elem ) { - return elem.disabled === disabled; - } - - // Remaining elements are neither :enabled nor :disabled - return false; - }; -} - -/** - * Returns a function to use in pseudos for positionals - * @param {Function} fn - */ -function createPositionalPseudo( fn ) { - return markFunction( function( argument ) { - argument = +argument; - return markFunction( function( seed, matches ) { - var j, - matchIndexes = fn( [], seed.length, argument ), - i = matchIndexes.length; - - // Match elements found at the specified indexes - while ( i-- ) { - if ( seed[ ( j = matchIndexes[ i ] ) ] ) { - seed[ j ] = !( matches[ j ] = seed[ j ] ); - } - } - } ); - } ); -} - -/** - * Checks a node for validity as a jQuery selector context - * @param {Element|Object=} context - * @returns {Element|Object|Boolean} The input node if acceptable, otherwise a falsy value - */ -function testContext( context ) { - return context && typeof context.getElementsByTagName !== "undefined" && context; -} - -/** - * Sets document-related variables once based on the current document - * @param {Element|Object} [node] An element or document object to use to set the document - * @returns {Object} Returns the current document - */ -function setDocument( node ) { - var subWindow, - doc = node ? node.ownerDocument || node : preferredDoc; - - // Return early if doc is invalid or already selected - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( doc == document || doc.nodeType !== 9 || !doc.documentElement ) { - return document; - } - - // Update global variables - document = doc; - documentElement = document.documentElement; - documentIsHTML = !jQuery.isXMLDoc( document ); - - // Support: iOS 7 only, IE 9 - 11+ - // Older browsers didn't support unprefixed `matches`. - matches = documentElement.matches || - documentElement.webkitMatchesSelector || - documentElement.msMatchesSelector; - - // Support: IE 9 - 11+, Edge 12 - 18+ - // Accessing iframe documents after unload throws "permission denied" errors - // (see trac-13936). - // Limit the fix to IE & Edge Legacy; despite Edge 15+ implementing `matches`, - // all IE 9+ and Edge Legacy versions implement `msMatchesSelector` as well. - if ( documentElement.msMatchesSelector && - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - preferredDoc != document && - ( subWindow = document.defaultView ) && subWindow.top !== subWindow ) { - - // Support: IE 9 - 11+, Edge 12 - 18+ - subWindow.addEventListener( "unload", unloadHandler ); - } - - // Support: IE <10 - // Check if getElementById returns elements by name - // The broken getElementById methods don't pick up programmatically-set names, - // so use a roundabout getElementsByName test - support.getById = assert( function( el ) { - documentElement.appendChild( el ).id = jQuery.expando; - return !document.getElementsByName || - !document.getElementsByName( jQuery.expando ).length; - } ); - - // Support: IE 9 only - // Check to see if it's possible to do matchesSelector - // on a disconnected node. - support.disconnectedMatch = assert( function( el ) { - return matches.call( el, "*" ); - } ); - - // Support: IE 9 - 11+, Edge 12 - 18+ - // IE/Edge don't support the :scope pseudo-class. - support.scope = assert( function() { - return document.querySelectorAll( ":scope" ); - } ); - - // Support: Chrome 105 - 111 only, Safari 15.4 - 16.3 only - // Make sure the `:has()` argument is parsed unforgivingly. - // We include `*` in the test to detect buggy implementations that are - // _selectively_ forgiving (specifically when the list includes at least - // one valid selector). - // Note that we treat complete lack of support for `:has()` as if it were - // spec-compliant support, which is fine because use of `:has()` in such - // environments will fail in the qSA path and fall back to jQuery traversal - // anyway. - support.cssHas = assert( function() { - try { - document.querySelector( ":has(*,:jqfake)" ); - return false; - } catch ( e ) { - return true; - } - } ); - - // ID filter and find - if ( support.getById ) { - Expr.filter.ID = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - return elem.getAttribute( "id" ) === attrId; - }; - }; - Expr.find.ID = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var elem = context.getElementById( id ); - return elem ? [ elem ] : []; - } - }; - } else { - Expr.filter.ID = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - var node = typeof elem.getAttributeNode !== "undefined" && - elem.getAttributeNode( "id" ); - return node && node.value === attrId; - }; - }; - - // Support: IE 6 - 7 only - // getElementById is not reliable as a find shortcut - Expr.find.ID = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var node, i, elems, - elem = context.getElementById( id ); - - if ( elem ) { - - // Verify the id attribute - node = elem.getAttributeNode( "id" ); - if ( node && node.value === id ) { - return [ elem ]; - } - - // Fall back on getElementsByName - elems = context.getElementsByName( id ); - i = 0; - while ( ( elem = elems[ i++ ] ) ) { - node = elem.getAttributeNode( "id" ); - if ( node && node.value === id ) { - return [ elem ]; - } - } - } - - return []; - } - }; - } - - // Tag - Expr.find.TAG = function( tag, context ) { - if ( typeof context.getElementsByTagName !== "undefined" ) { - return context.getElementsByTagName( tag ); - - // DocumentFragment nodes don't have gEBTN - } else { - return context.querySelectorAll( tag ); - } - }; - - // Class - Expr.find.CLASS = function( className, context ) { - if ( typeof context.getElementsByClassName !== "undefined" && documentIsHTML ) { - return context.getElementsByClassName( className ); - } - }; - - /* QSA/matchesSelector - ---------------------------------------------------------------------- */ - - // QSA and matchesSelector support - - rbuggyQSA = []; - - // Build QSA regex - // Regex strategy adopted from Diego Perini - assert( function( el ) { - - var input; - - documentElement.appendChild( el ).innerHTML = - "" + - ""; - - // Support: iOS <=7 - 8 only - // Boolean attributes and "value" are not treated correctly in some XML documents - if ( !el.querySelectorAll( "[selected]" ).length ) { - rbuggyQSA.push( "\\[" + whitespace + "*(?:value|" + booleans + ")" ); - } - - // Support: iOS <=7 - 8 only - if ( !el.querySelectorAll( "[id~=" + expando + "-]" ).length ) { - rbuggyQSA.push( "~=" ); - } - - // Support: iOS 8 only - // https://bugs.webkit.org/show_bug.cgi?id=136851 - // In-page `selector#id sibling-combinator selector` fails - if ( !el.querySelectorAll( "a#" + expando + "+*" ).length ) { - rbuggyQSA.push( ".#.+[+~]" ); - } - - // Support: Chrome <=105+, Firefox <=104+, Safari <=15.4+ - // In some of the document kinds, these selectors wouldn't work natively. - // This is probably OK but for backwards compatibility we want to maintain - // handling them through jQuery traversal in jQuery 3.x. - if ( !el.querySelectorAll( ":checked" ).length ) { - rbuggyQSA.push( ":checked" ); - } - - // Support: Windows 8 Native Apps - // The type and name attributes are restricted during .innerHTML assignment - input = document.createElement( "input" ); - input.setAttribute( "type", "hidden" ); - el.appendChild( input ).setAttribute( "name", "D" ); - - // Support: IE 9 - 11+ - // IE's :disabled selector does not pick up the children of disabled fieldsets - // Support: Chrome <=105+, Firefox <=104+, Safari <=15.4+ - // In some of the document kinds, these selectors wouldn't work natively. - // This is probably OK but for backwards compatibility we want to maintain - // handling them through jQuery traversal in jQuery 3.x. - documentElement.appendChild( el ).disabled = true; - if ( el.querySelectorAll( ":disabled" ).length !== 2 ) { - rbuggyQSA.push( ":enabled", ":disabled" ); - } - - // Support: IE 11+, Edge 15 - 18+ - // IE 11/Edge don't find elements on a `[name='']` query in some cases. - // Adding a temporary attribute to the document before the selection works - // around the issue. - // Interestingly, IE 10 & older don't seem to have the issue. - input = document.createElement( "input" ); - input.setAttribute( "name", "" ); - el.appendChild( input ); - if ( !el.querySelectorAll( "[name='']" ).length ) { - rbuggyQSA.push( "\\[" + whitespace + "*name" + whitespace + "*=" + - whitespace + "*(?:''|\"\")" ); - } - } ); - - if ( !support.cssHas ) { - - // Support: Chrome 105 - 110+, Safari 15.4 - 16.3+ - // Our regular `try-catch` mechanism fails to detect natively-unsupported - // pseudo-classes inside `:has()` (such as `:has(:contains("Foo"))`) - // in browsers that parse the `:has()` argument as a forgiving selector list. - // https://drafts.csswg.org/selectors/#relational now requires the argument - // to be parsed unforgivingly, but browsers have not yet fully adjusted. - rbuggyQSA.push( ":has" ); - } - - rbuggyQSA = rbuggyQSA.length && new RegExp( rbuggyQSA.join( "|" ) ); - - /* Sorting - ---------------------------------------------------------------------- */ - - // Document order sorting - sortOrder = function( a, b ) { - - // Flag for duplicate removal - if ( a === b ) { - hasDuplicate = true; - return 0; - } - - // Sort on method existence if only one input has compareDocumentPosition - var compare = !a.compareDocumentPosition - !b.compareDocumentPosition; - if ( compare ) { - return compare; - } - - // Calculate position if both inputs belong to the same document - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - compare = ( a.ownerDocument || a ) == ( b.ownerDocument || b ) ? - a.compareDocumentPosition( b ) : - - // Otherwise we know they are disconnected - 1; - - // Disconnected nodes - if ( compare & 1 || - ( !support.sortDetached && b.compareDocumentPosition( a ) === compare ) ) { - - // Choose the first element that is related to our preferred document - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( a === document || a.ownerDocument == preferredDoc && - find.contains( preferredDoc, a ) ) { - return -1; - } - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( b === document || b.ownerDocument == preferredDoc && - find.contains( preferredDoc, b ) ) { - return 1; - } - - // Maintain original order - return sortInput ? - ( indexOf.call( sortInput, a ) - indexOf.call( sortInput, b ) ) : - 0; - } - - return compare & 4 ? -1 : 1; - }; - - return document; -} - -find.matches = function( expr, elements ) { - return find( expr, null, null, elements ); -}; - -find.matchesSelector = function( elem, expr ) { - setDocument( elem ); - - if ( documentIsHTML && - !nonnativeSelectorCache[ expr + " " ] && - ( !rbuggyQSA || !rbuggyQSA.test( expr ) ) ) { - - try { - var ret = matches.call( elem, expr ); - - // IE 9's matchesSelector returns false on disconnected nodes - if ( ret || support.disconnectedMatch || - - // As well, disconnected nodes are said to be in a document - // fragment in IE 9 - elem.document && elem.document.nodeType !== 11 ) { - return ret; - } - } catch ( e ) { - nonnativeSelectorCache( expr, true ); - } - } - - return find( expr, document, null, [ elem ] ).length > 0; -}; - -find.contains = function( context, elem ) { - - // Set document vars if needed - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( ( context.ownerDocument || context ) != document ) { - setDocument( context ); - } - return jQuery.contains( context, elem ); -}; - - -find.attr = function( elem, name ) { - - // Set document vars if needed - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( ( elem.ownerDocument || elem ) != document ) { - setDocument( elem ); - } - - var fn = Expr.attrHandle[ name.toLowerCase() ], - - // Don't get fooled by Object.prototype properties (see trac-13807) - val = fn && hasOwn.call( Expr.attrHandle, name.toLowerCase() ) ? - fn( elem, name, !documentIsHTML ) : - undefined; - - if ( val !== undefined ) { - return val; - } - - return elem.getAttribute( name ); -}; - -find.error = function( msg ) { - throw new Error( "Syntax error, unrecognized expression: " + msg ); -}; - -/** - * Document sorting and removing duplicates - * @param {ArrayLike} results - */ -jQuery.uniqueSort = function( results ) { - var elem, - duplicates = [], - j = 0, - i = 0; - - // Unless we *know* we can detect duplicates, assume their presence - // - // Support: Android <=4.0+ - // Testing for detecting duplicates is unpredictable so instead assume we can't - // depend on duplicate detection in all browsers without a stable sort. - hasDuplicate = !support.sortStable; - sortInput = !support.sortStable && slice.call( results, 0 ); - sort.call( results, sortOrder ); - - if ( hasDuplicate ) { - while ( ( elem = results[ i++ ] ) ) { - if ( elem === results[ i ] ) { - j = duplicates.push( i ); - } - } - while ( j-- ) { - splice.call( results, duplicates[ j ], 1 ); - } - } - - // Clear input after sorting to release objects - // See https://github.com/jquery/sizzle/pull/225 - sortInput = null; - - return results; -}; - -jQuery.fn.uniqueSort = function() { - return this.pushStack( jQuery.uniqueSort( slice.apply( this ) ) ); -}; - -Expr = jQuery.expr = { - - // Can be adjusted by the user - cacheLength: 50, - - createPseudo: markFunction, - - match: matchExpr, - - attrHandle: {}, - - find: {}, - - relative: { - ">": { dir: "parentNode", first: true }, - " ": { dir: "parentNode" }, - "+": { dir: "previousSibling", first: true }, - "~": { dir: "previousSibling" } - }, - - preFilter: { - ATTR: function( match ) { - match[ 1 ] = match[ 1 ].replace( runescape, funescape ); - - // Move the given value to match[3] whether quoted or unquoted - match[ 3 ] = ( match[ 3 ] || match[ 4 ] || match[ 5 ] || "" ) - .replace( runescape, funescape ); - - if ( match[ 2 ] === "~=" ) { - match[ 3 ] = " " + match[ 3 ] + " "; - } - - return match.slice( 0, 4 ); - }, - - CHILD: function( match ) { - - /* matches from matchExpr["CHILD"] - 1 type (only|nth|...) - 2 what (child|of-type) - 3 argument (even|odd|\d*|\d*n([+-]\d+)?|...) - 4 xn-component of xn+y argument ([+-]?\d*n|) - 5 sign of xn-component - 6 x of xn-component - 7 sign of y-component - 8 y of y-component - */ - match[ 1 ] = match[ 1 ].toLowerCase(); - - if ( match[ 1 ].slice( 0, 3 ) === "nth" ) { - - // nth-* requires argument - if ( !match[ 3 ] ) { - find.error( match[ 0 ] ); - } - - // numeric x and y parameters for Expr.filter.CHILD - // remember that false/true cast respectively to 0/1 - match[ 4 ] = +( match[ 4 ] ? - match[ 5 ] + ( match[ 6 ] || 1 ) : - 2 * ( match[ 3 ] === "even" || match[ 3 ] === "odd" ) - ); - match[ 5 ] = +( ( match[ 7 ] + match[ 8 ] ) || match[ 3 ] === "odd" ); - - // other types prohibit arguments - } else if ( match[ 3 ] ) { - find.error( match[ 0 ] ); - } - - return match; - }, - - PSEUDO: function( match ) { - var excess, - unquoted = !match[ 6 ] && match[ 2 ]; - - if ( matchExpr.CHILD.test( match[ 0 ] ) ) { - return null; - } - - // Accept quoted arguments as-is - if ( match[ 3 ] ) { - match[ 2 ] = match[ 4 ] || match[ 5 ] || ""; - - // Strip excess characters from unquoted arguments - } else if ( unquoted && rpseudo.test( unquoted ) && - - // Get excess from tokenize (recursively) - ( excess = tokenize( unquoted, true ) ) && - - // advance to the next closing parenthesis - ( excess = unquoted.indexOf( ")", unquoted.length - excess ) - unquoted.length ) ) { - - // excess is a negative index - match[ 0 ] = match[ 0 ].slice( 0, excess ); - match[ 2 ] = unquoted.slice( 0, excess ); - } - - // Return only captures needed by the pseudo filter method (type and argument) - return match.slice( 0, 3 ); - } - }, - - filter: { - - TAG: function( nodeNameSelector ) { - var expectedNodeName = nodeNameSelector.replace( runescape, funescape ).toLowerCase(); - return nodeNameSelector === "*" ? - function() { - return true; - } : - function( elem ) { - return nodeName( elem, expectedNodeName ); - }; - }, - - CLASS: function( className ) { - var pattern = classCache[ className + " " ]; - - return pattern || - ( pattern = new RegExp( "(^|" + whitespace + ")" + className + - "(" + whitespace + "|$)" ) ) && - classCache( className, function( elem ) { - return pattern.test( - typeof elem.className === "string" && elem.className || - typeof elem.getAttribute !== "undefined" && - elem.getAttribute( "class" ) || - "" - ); - } ); - }, - - ATTR: function( name, operator, check ) { - return function( elem ) { - var result = find.attr( elem, name ); - - if ( result == null ) { - return operator === "!="; - } - if ( !operator ) { - return true; - } - - result += ""; - - if ( operator === "=" ) { - return result === check; - } - if ( operator === "!=" ) { - return result !== check; - } - if ( operator === "^=" ) { - return check && result.indexOf( check ) === 0; - } - if ( operator === "*=" ) { - return check && result.indexOf( check ) > -1; - } - if ( operator === "$=" ) { - return check && result.slice( -check.length ) === check; - } - if ( operator === "~=" ) { - return ( " " + result.replace( rwhitespace, " " ) + " " ) - .indexOf( check ) > -1; - } - if ( operator === "|=" ) { - return result === check || result.slice( 0, check.length + 1 ) === check + "-"; - } - - return false; - }; - }, - - CHILD: function( type, what, _argument, first, last ) { - var simple = type.slice( 0, 3 ) !== "nth", - forward = type.slice( -4 ) !== "last", - ofType = what === "of-type"; - - return first === 1 && last === 0 ? - - // Shortcut for :nth-*(n) - function( elem ) { - return !!elem.parentNode; - } : - - function( elem, _context, xml ) { - var cache, outerCache, node, nodeIndex, start, - dir = simple !== forward ? "nextSibling" : "previousSibling", - parent = elem.parentNode, - name = ofType && elem.nodeName.toLowerCase(), - useCache = !xml && !ofType, - diff = false; - - if ( parent ) { - - // :(first|last|only)-(child|of-type) - if ( simple ) { - while ( dir ) { - node = elem; - while ( ( node = node[ dir ] ) ) { - if ( ofType ? - nodeName( node, name ) : - node.nodeType === 1 ) { - - return false; - } - } - - // Reverse direction for :only-* (if we haven't yet done so) - start = dir = type === "only" && !start && "nextSibling"; - } - return true; - } - - start = [ forward ? parent.firstChild : parent.lastChild ]; - - // non-xml :nth-child(...) stores cache data on `parent` - if ( forward && useCache ) { - - // Seek `elem` from a previously-cached index - outerCache = parent[ expando ] || ( parent[ expando ] = {} ); - cache = outerCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex && cache[ 2 ]; - node = nodeIndex && parent.childNodes[ nodeIndex ]; - - while ( ( node = ++nodeIndex && node && node[ dir ] || - - // Fallback to seeking `elem` from the start - ( diff = nodeIndex = 0 ) || start.pop() ) ) { - - // When found, cache indexes on `parent` and break - if ( node.nodeType === 1 && ++diff && node === elem ) { - outerCache[ type ] = [ dirruns, nodeIndex, diff ]; - break; - } - } - - } else { - - // Use previously-cached element index if available - if ( useCache ) { - outerCache = elem[ expando ] || ( elem[ expando ] = {} ); - cache = outerCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex; - } - - // xml :nth-child(...) - // or :nth-last-child(...) or :nth(-last)?-of-type(...) - if ( diff === false ) { - - // Use the same loop as above to seek `elem` from the start - while ( ( node = ++nodeIndex && node && node[ dir ] || - ( diff = nodeIndex = 0 ) || start.pop() ) ) { - - if ( ( ofType ? - nodeName( node, name ) : - node.nodeType === 1 ) && - ++diff ) { - - // Cache the index of each encountered element - if ( useCache ) { - outerCache = node[ expando ] || - ( node[ expando ] = {} ); - outerCache[ type ] = [ dirruns, diff ]; - } - - if ( node === elem ) { - break; - } - } - } - } - } - - // Incorporate the offset, then check against cycle size - diff -= last; - return diff === first || ( diff % first === 0 && diff / first >= 0 ); - } - }; - }, - - PSEUDO: function( pseudo, argument ) { - - // pseudo-class names are case-insensitive - // https://www.w3.org/TR/selectors/#pseudo-classes - // Prioritize by case sensitivity in case custom pseudos are added with uppercase letters - // Remember that setFilters inherits from pseudos - var args, - fn = Expr.pseudos[ pseudo ] || Expr.setFilters[ pseudo.toLowerCase() ] || - find.error( "unsupported pseudo: " + pseudo ); - - // The user may use createPseudo to indicate that - // arguments are needed to create the filter function - // just as jQuery does - if ( fn[ expando ] ) { - return fn( argument ); - } - - // But maintain support for old signatures - if ( fn.length > 1 ) { - args = [ pseudo, pseudo, "", argument ]; - return Expr.setFilters.hasOwnProperty( pseudo.toLowerCase() ) ? - markFunction( function( seed, matches ) { - var idx, - matched = fn( seed, argument ), - i = matched.length; - while ( i-- ) { - idx = indexOf.call( seed, matched[ i ] ); - seed[ idx ] = !( matches[ idx ] = matched[ i ] ); - } - } ) : - function( elem ) { - return fn( elem, 0, args ); - }; - } - - return fn; - } - }, - - pseudos: { - - // Potentially complex pseudos - not: markFunction( function( selector ) { - - // Trim the selector passed to compile - // to avoid treating leading and trailing - // spaces as combinators - var input = [], - results = [], - matcher = compile( selector.replace( rtrimCSS, "$1" ) ); - - return matcher[ expando ] ? - markFunction( function( seed, matches, _context, xml ) { - var elem, - unmatched = matcher( seed, null, xml, [] ), - i = seed.length; - - // Match elements unmatched by `matcher` - while ( i-- ) { - if ( ( elem = unmatched[ i ] ) ) { - seed[ i ] = !( matches[ i ] = elem ); - } - } - } ) : - function( elem, _context, xml ) { - input[ 0 ] = elem; - matcher( input, null, xml, results ); - - // Don't keep the element - // (see https://github.com/jquery/sizzle/issues/299) - input[ 0 ] = null; - return !results.pop(); - }; - } ), - - has: markFunction( function( selector ) { - return function( elem ) { - return find( selector, elem ).length > 0; - }; - } ), - - contains: markFunction( function( text ) { - text = text.replace( runescape, funescape ); - return function( elem ) { - return ( elem.textContent || jQuery.text( elem ) ).indexOf( text ) > -1; - }; - } ), - - // "Whether an element is represented by a :lang() selector - // is based solely on the element's language value - // being equal to the identifier C, - // or beginning with the identifier C immediately followed by "-". - // The matching of C against the element's language value is performed case-insensitively. - // The identifier C does not have to be a valid language name." - // https://www.w3.org/TR/selectors/#lang-pseudo - lang: markFunction( function( lang ) { - - // lang value must be a valid identifier - if ( !ridentifier.test( lang || "" ) ) { - find.error( "unsupported lang: " + lang ); - } - lang = lang.replace( runescape, funescape ).toLowerCase(); - return function( elem ) { - var elemLang; - do { - if ( ( elemLang = documentIsHTML ? - elem.lang : - elem.getAttribute( "xml:lang" ) || elem.getAttribute( "lang" ) ) ) { - - elemLang = elemLang.toLowerCase(); - return elemLang === lang || elemLang.indexOf( lang + "-" ) === 0; - } - } while ( ( elem = elem.parentNode ) && elem.nodeType === 1 ); - return false; - }; - } ), - - // Miscellaneous - target: function( elem ) { - var hash = window.location && window.location.hash; - return hash && hash.slice( 1 ) === elem.id; - }, - - root: function( elem ) { - return elem === documentElement; - }, - - focus: function( elem ) { - return elem === safeActiveElement() && - document.hasFocus() && - !!( elem.type || elem.href || ~elem.tabIndex ); - }, - - // Boolean properties - enabled: createDisabledPseudo( false ), - disabled: createDisabledPseudo( true ), - - checked: function( elem ) { - - // In CSS3, :checked should return both checked and selected elements - // https://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked - return ( nodeName( elem, "input" ) && !!elem.checked ) || - ( nodeName( elem, "option" ) && !!elem.selected ); - }, - - selected: function( elem ) { - - // Support: IE <=11+ - // Accessing the selectedIndex property - // forces the browser to treat the default option as - // selected when in an optgroup. - if ( elem.parentNode ) { - // eslint-disable-next-line no-unused-expressions - elem.parentNode.selectedIndex; - } - - return elem.selected === true; - }, - - // Contents - empty: function( elem ) { - - // https://www.w3.org/TR/selectors/#empty-pseudo - // :empty is negated by element (1) or content nodes (text: 3; cdata: 4; entity ref: 5), - // but not by others (comment: 8; processing instruction: 7; etc.) - // nodeType < 6 works because attributes (2) do not appear as children - for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { - if ( elem.nodeType < 6 ) { - return false; - } - } - return true; - }, - - parent: function( elem ) { - return !Expr.pseudos.empty( elem ); - }, - - // Element/input types - header: function( elem ) { - return rheader.test( elem.nodeName ); - }, - - input: function( elem ) { - return rinputs.test( elem.nodeName ); - }, - - button: function( elem ) { - return nodeName( elem, "input" ) && elem.type === "button" || - nodeName( elem, "button" ); - }, - - text: function( elem ) { - var attr; - return nodeName( elem, "input" ) && elem.type === "text" && - - // Support: IE <10 only - // New HTML5 attribute values (e.g., "search") appear - // with elem.type === "text" - ( ( attr = elem.getAttribute( "type" ) ) == null || - attr.toLowerCase() === "text" ); - }, - - // Position-in-collection - first: createPositionalPseudo( function() { - return [ 0 ]; - } ), - - last: createPositionalPseudo( function( _matchIndexes, length ) { - return [ length - 1 ]; - } ), - - eq: createPositionalPseudo( function( _matchIndexes, length, argument ) { - return [ argument < 0 ? argument + length : argument ]; - } ), - - even: createPositionalPseudo( function( matchIndexes, length ) { - var i = 0; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - odd: createPositionalPseudo( function( matchIndexes, length ) { - var i = 1; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - lt: createPositionalPseudo( function( matchIndexes, length, argument ) { - var i; - - if ( argument < 0 ) { - i = argument + length; - } else if ( argument > length ) { - i = length; - } else { - i = argument; - } - - for ( ; --i >= 0; ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ), - - gt: createPositionalPseudo( function( matchIndexes, length, argument ) { - var i = argument < 0 ? argument + length : argument; - for ( ; ++i < length; ) { - matchIndexes.push( i ); - } - return matchIndexes; - } ) - } -}; - -Expr.pseudos.nth = Expr.pseudos.eq; - -// Add button/input type pseudos -for ( i in { radio: true, checkbox: true, file: true, password: true, image: true } ) { - Expr.pseudos[ i ] = createInputPseudo( i ); -} -for ( i in { submit: true, reset: true } ) { - Expr.pseudos[ i ] = createButtonPseudo( i ); -} - -// Easy API for creating new setFilters -function setFilters() {} -setFilters.prototype = Expr.filters = Expr.pseudos; -Expr.setFilters = new setFilters(); - -function tokenize( selector, parseOnly ) { - var matched, match, tokens, type, - soFar, groups, preFilters, - cached = tokenCache[ selector + " " ]; - - if ( cached ) { - return parseOnly ? 0 : cached.slice( 0 ); - } - - soFar = selector; - groups = []; - preFilters = Expr.preFilter; - - while ( soFar ) { - - // Comma and first run - if ( !matched || ( match = rcomma.exec( soFar ) ) ) { - if ( match ) { - - // Don't consume trailing commas as valid - soFar = soFar.slice( match[ 0 ].length ) || soFar; - } - groups.push( ( tokens = [] ) ); - } - - matched = false; - - // Combinators - if ( ( match = rleadingCombinator.exec( soFar ) ) ) { - matched = match.shift(); - tokens.push( { - value: matched, - - // Cast descendant combinators to space - type: match[ 0 ].replace( rtrimCSS, " " ) - } ); - soFar = soFar.slice( matched.length ); - } - - // Filters - for ( type in Expr.filter ) { - if ( ( match = matchExpr[ type ].exec( soFar ) ) && ( !preFilters[ type ] || - ( match = preFilters[ type ]( match ) ) ) ) { - matched = match.shift(); - tokens.push( { - value: matched, - type: type, - matches: match - } ); - soFar = soFar.slice( matched.length ); - } - } - - if ( !matched ) { - break; - } - } - - // Return the length of the invalid excess - // if we're just parsing - // Otherwise, throw an error or return tokens - if ( parseOnly ) { - return soFar.length; - } - - return soFar ? - find.error( selector ) : - - // Cache the tokens - tokenCache( selector, groups ).slice( 0 ); -} - -function toSelector( tokens ) { - var i = 0, - len = tokens.length, - selector = ""; - for ( ; i < len; i++ ) { - selector += tokens[ i ].value; - } - return selector; -} - -function addCombinator( matcher, combinator, base ) { - var dir = combinator.dir, - skip = combinator.next, - key = skip || dir, - checkNonElements = base && key === "parentNode", - doneName = done++; - - return combinator.first ? - - // Check against closest ancestor/preceding element - function( elem, context, xml ) { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - return matcher( elem, context, xml ); - } - } - return false; - } : - - // Check against all ancestor/preceding elements - function( elem, context, xml ) { - var oldCache, outerCache, - newCache = [ dirruns, doneName ]; - - // We can't set arbitrary data on XML nodes, so they don't benefit from combinator caching - if ( xml ) { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - if ( matcher( elem, context, xml ) ) { - return true; - } - } - } - } else { - while ( ( elem = elem[ dir ] ) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - outerCache = elem[ expando ] || ( elem[ expando ] = {} ); - - if ( skip && nodeName( elem, skip ) ) { - elem = elem[ dir ] || elem; - } else if ( ( oldCache = outerCache[ key ] ) && - oldCache[ 0 ] === dirruns && oldCache[ 1 ] === doneName ) { - - // Assign to newCache so results back-propagate to previous elements - return ( newCache[ 2 ] = oldCache[ 2 ] ); - } else { - - // Reuse newcache so results back-propagate to previous elements - outerCache[ key ] = newCache; - - // A match means we're done; a fail means we have to keep checking - if ( ( newCache[ 2 ] = matcher( elem, context, xml ) ) ) { - return true; - } - } - } - } - } - return false; - }; -} - -function elementMatcher( matchers ) { - return matchers.length > 1 ? - function( elem, context, xml ) { - var i = matchers.length; - while ( i-- ) { - if ( !matchers[ i ]( elem, context, xml ) ) { - return false; - } - } - return true; - } : - matchers[ 0 ]; -} - -function multipleContexts( selector, contexts, results ) { - var i = 0, - len = contexts.length; - for ( ; i < len; i++ ) { - find( selector, contexts[ i ], results ); - } - return results; -} - -function condense( unmatched, map, filter, context, xml ) { - var elem, - newUnmatched = [], - i = 0, - len = unmatched.length, - mapped = map != null; - - for ( ; i < len; i++ ) { - if ( ( elem = unmatched[ i ] ) ) { - if ( !filter || filter( elem, context, xml ) ) { - newUnmatched.push( elem ); - if ( mapped ) { - map.push( i ); - } - } - } - } - - return newUnmatched; -} - -function setMatcher( preFilter, selector, matcher, postFilter, postFinder, postSelector ) { - if ( postFilter && !postFilter[ expando ] ) { - postFilter = setMatcher( postFilter ); - } - if ( postFinder && !postFinder[ expando ] ) { - postFinder = setMatcher( postFinder, postSelector ); - } - return markFunction( function( seed, results, context, xml ) { - var temp, i, elem, matcherOut, - preMap = [], - postMap = [], - preexisting = results.length, - - // Get initial elements from seed or context - elems = seed || - multipleContexts( selector || "*", - context.nodeType ? [ context ] : context, [] ), - - // Prefilter to get matcher input, preserving a map for seed-results synchronization - matcherIn = preFilter && ( seed || !selector ) ? - condense( elems, preMap, preFilter, context, xml ) : - elems; - - if ( matcher ) { - - // If we have a postFinder, or filtered seed, or non-seed postFilter - // or preexisting results, - matcherOut = postFinder || ( seed ? preFilter : preexisting || postFilter ) ? - - // ...intermediate processing is necessary - [] : - - // ...otherwise use results directly - results; - - // Find primary matches - matcher( matcherIn, matcherOut, context, xml ); - } else { - matcherOut = matcherIn; - } - - // Apply postFilter - if ( postFilter ) { - temp = condense( matcherOut, postMap ); - postFilter( temp, [], context, xml ); - - // Un-match failing elements by moving them back to matcherIn - i = temp.length; - while ( i-- ) { - if ( ( elem = temp[ i ] ) ) { - matcherOut[ postMap[ i ] ] = !( matcherIn[ postMap[ i ] ] = elem ); - } - } - } - - if ( seed ) { - if ( postFinder || preFilter ) { - if ( postFinder ) { - - // Get the final matcherOut by condensing this intermediate into postFinder contexts - temp = []; - i = matcherOut.length; - while ( i-- ) { - if ( ( elem = matcherOut[ i ] ) ) { - - // Restore matcherIn since elem is not yet a final match - temp.push( ( matcherIn[ i ] = elem ) ); - } - } - postFinder( null, ( matcherOut = [] ), temp, xml ); - } - - // Move matched elements from seed to results to keep them synchronized - i = matcherOut.length; - while ( i-- ) { - if ( ( elem = matcherOut[ i ] ) && - ( temp = postFinder ? indexOf.call( seed, elem ) : preMap[ i ] ) > -1 ) { - - seed[ temp ] = !( results[ temp ] = elem ); - } - } - } - - // Add elements to results, through postFinder if defined - } else { - matcherOut = condense( - matcherOut === results ? - matcherOut.splice( preexisting, matcherOut.length ) : - matcherOut - ); - if ( postFinder ) { - postFinder( null, results, matcherOut, xml ); - } else { - push.apply( results, matcherOut ); - } - } - } ); -} - -function matcherFromTokens( tokens ) { - var checkContext, matcher, j, - len = tokens.length, - leadingRelative = Expr.relative[ tokens[ 0 ].type ], - implicitRelative = leadingRelative || Expr.relative[ " " ], - i = leadingRelative ? 1 : 0, - - // The foundational matcher ensures that elements are reachable from top-level context(s) - matchContext = addCombinator( function( elem ) { - return elem === checkContext; - }, implicitRelative, true ), - matchAnyContext = addCombinator( function( elem ) { - return indexOf.call( checkContext, elem ) > -1; - }, implicitRelative, true ), - matchers = [ function( elem, context, xml ) { - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - var ret = ( !leadingRelative && ( xml || context != outermostContext ) ) || ( - ( checkContext = context ).nodeType ? - matchContext( elem, context, xml ) : - matchAnyContext( elem, context, xml ) ); - - // Avoid hanging onto element - // (see https://github.com/jquery/sizzle/issues/299) - checkContext = null; - return ret; - } ]; - - for ( ; i < len; i++ ) { - if ( ( matcher = Expr.relative[ tokens[ i ].type ] ) ) { - matchers = [ addCombinator( elementMatcher( matchers ), matcher ) ]; - } else { - matcher = Expr.filter[ tokens[ i ].type ].apply( null, tokens[ i ].matches ); - - // Return special upon seeing a positional matcher - if ( matcher[ expando ] ) { - - // Find the next relative operator (if any) for proper handling - j = ++i; - for ( ; j < len; j++ ) { - if ( Expr.relative[ tokens[ j ].type ] ) { - break; - } - } - return setMatcher( - i > 1 && elementMatcher( matchers ), - i > 1 && toSelector( - - // If the preceding token was a descendant combinator, insert an implicit any-element `*` - tokens.slice( 0, i - 1 ) - .concat( { value: tokens[ i - 2 ].type === " " ? "*" : "" } ) - ).replace( rtrimCSS, "$1" ), - matcher, - i < j && matcherFromTokens( tokens.slice( i, j ) ), - j < len && matcherFromTokens( ( tokens = tokens.slice( j ) ) ), - j < len && toSelector( tokens ) - ); - } - matchers.push( matcher ); - } - } - - return elementMatcher( matchers ); -} - -function matcherFromGroupMatchers( elementMatchers, setMatchers ) { - var bySet = setMatchers.length > 0, - byElement = elementMatchers.length > 0, - superMatcher = function( seed, context, xml, results, outermost ) { - var elem, j, matcher, - matchedCount = 0, - i = "0", - unmatched = seed && [], - setMatched = [], - contextBackup = outermostContext, - - // We must always have either seed elements or outermost context - elems = seed || byElement && Expr.find.TAG( "*", outermost ), - - // Use integer dirruns iff this is the outermost matcher - dirrunsUnique = ( dirruns += contextBackup == null ? 1 : Math.random() || 0.1 ), - len = elems.length; - - if ( outermost ) { - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - outermostContext = context == document || context || outermost; - } - - // Add elements passing elementMatchers directly to results - // Support: iOS <=7 - 9 only - // Tolerate NodeList properties (IE: "length"; Safari: ) matching - // elements by id. (see trac-14142) - for ( ; i !== len && ( elem = elems[ i ] ) != null; i++ ) { - if ( byElement && elem ) { - j = 0; - - // Support: IE 11+, Edge 17 - 18+ - // IE/Edge sometimes throw a "Permission denied" error when strict-comparing - // two documents; shallow comparisons work. - // eslint-disable-next-line eqeqeq - if ( !context && elem.ownerDocument != document ) { - setDocument( elem ); - xml = !documentIsHTML; - } - while ( ( matcher = elementMatchers[ j++ ] ) ) { - if ( matcher( elem, context || document, xml ) ) { - push.call( results, elem ); - break; - } - } - if ( outermost ) { - dirruns = dirrunsUnique; - } - } - - // Track unmatched elements for set filters - if ( bySet ) { - - // They will have gone through all possible matchers - if ( ( elem = !matcher && elem ) ) { - matchedCount--; - } - - // Lengthen the array for every element, matched or not - if ( seed ) { - unmatched.push( elem ); - } - } - } - - // `i` is now the count of elements visited above, and adding it to `matchedCount` - // makes the latter nonnegative. - matchedCount += i; - - // Apply set filters to unmatched elements - // NOTE: This can be skipped if there are no unmatched elements (i.e., `matchedCount` - // equals `i`), unless we didn't visit _any_ elements in the above loop because we have - // no element matchers and no seed. - // Incrementing an initially-string "0" `i` allows `i` to remain a string only in that - // case, which will result in a "00" `matchedCount` that differs from `i` but is also - // numerically zero. - if ( bySet && i !== matchedCount ) { - j = 0; - while ( ( matcher = setMatchers[ j++ ] ) ) { - matcher( unmatched, setMatched, context, xml ); - } - - if ( seed ) { - - // Reintegrate element matches to eliminate the need for sorting - if ( matchedCount > 0 ) { - while ( i-- ) { - if ( !( unmatched[ i ] || setMatched[ i ] ) ) { - setMatched[ i ] = pop.call( results ); - } - } - } - - // Discard index placeholder values to get only actual matches - setMatched = condense( setMatched ); - } - - // Add matches to results - push.apply( results, setMatched ); - - // Seedless set matches succeeding multiple successful matchers stipulate sorting - if ( outermost && !seed && setMatched.length > 0 && - ( matchedCount + setMatchers.length ) > 1 ) { - - jQuery.uniqueSort( results ); - } - } - - // Override manipulation of globals by nested matchers - if ( outermost ) { - dirruns = dirrunsUnique; - outermostContext = contextBackup; - } - - return unmatched; - }; - - return bySet ? - markFunction( superMatcher ) : - superMatcher; -} - -function compile( selector, match /* Internal Use Only */ ) { - var i, - setMatchers = [], - elementMatchers = [], - cached = compilerCache[ selector + " " ]; - - if ( !cached ) { - - // Generate a function of recursive functions that can be used to check each element - if ( !match ) { - match = tokenize( selector ); - } - i = match.length; - while ( i-- ) { - cached = matcherFromTokens( match[ i ] ); - if ( cached[ expando ] ) { - setMatchers.push( cached ); - } else { - elementMatchers.push( cached ); - } - } - - // Cache the compiled function - cached = compilerCache( selector, - matcherFromGroupMatchers( elementMatchers, setMatchers ) ); - - // Save selector and tokenization - cached.selector = selector; - } - return cached; -} - -/** - * A low-level selection function that works with jQuery's compiled - * selector functions - * @param {String|Function} selector A selector or a pre-compiled - * selector function built with jQuery selector compile - * @param {Element} context - * @param {Array} [results] - * @param {Array} [seed] A set of elements to match against - */ -function select( selector, context, results, seed ) { - var i, tokens, token, type, find, - compiled = typeof selector === "function" && selector, - match = !seed && tokenize( ( selector = compiled.selector || selector ) ); - - results = results || []; - - // Try to minimize operations if there is only one selector in the list and no seed - // (the latter of which guarantees us context) - if ( match.length === 1 ) { - - // Reduce context if the leading compound selector is an ID - tokens = match[ 0 ] = match[ 0 ].slice( 0 ); - if ( tokens.length > 2 && ( token = tokens[ 0 ] ).type === "ID" && - context.nodeType === 9 && documentIsHTML && Expr.relative[ tokens[ 1 ].type ] ) { - - context = ( Expr.find.ID( - token.matches[ 0 ].replace( runescape, funescape ), - context - ) || [] )[ 0 ]; - if ( !context ) { - return results; - - // Precompiled matchers will still verify ancestry, so step up a level - } else if ( compiled ) { - context = context.parentNode; - } - - selector = selector.slice( tokens.shift().value.length ); - } - - // Fetch a seed set for right-to-left matching - i = matchExpr.needsContext.test( selector ) ? 0 : tokens.length; - while ( i-- ) { - token = tokens[ i ]; - - // Abort if we hit a combinator - if ( Expr.relative[ ( type = token.type ) ] ) { - break; - } - if ( ( find = Expr.find[ type ] ) ) { - - // Search, expanding context for leading sibling combinators - if ( ( seed = find( - token.matches[ 0 ].replace( runescape, funescape ), - rsibling.test( tokens[ 0 ].type ) && - testContext( context.parentNode ) || context - ) ) ) { - - // If seed is empty or no tokens remain, we can return early - tokens.splice( i, 1 ); - selector = seed.length && toSelector( tokens ); - if ( !selector ) { - push.apply( results, seed ); - return results; - } - - break; - } - } - } - } - - // Compile and execute a filtering function if one is not provided - // Provide `match` to avoid retokenization if we modified the selector above - ( compiled || compile( selector, match ) )( - seed, - context, - !documentIsHTML, - results, - !context || rsibling.test( selector ) && testContext( context.parentNode ) || context - ); - return results; -} - -// One-time assignments - -// Support: Android <=4.0 - 4.1+ -// Sort stability -support.sortStable = expando.split( "" ).sort( sortOrder ).join( "" ) === expando; - -// Initialize against the default document -setDocument(); - -// Support: Android <=4.0 - 4.1+ -// Detached nodes confoundingly follow *each other* -support.sortDetached = assert( function( el ) { - - // Should return 1, but returns 4 (following) - return el.compareDocumentPosition( document.createElement( "fieldset" ) ) & 1; -} ); - -jQuery.find = find; - -// Deprecated -jQuery.expr[ ":" ] = jQuery.expr.pseudos; -jQuery.unique = jQuery.uniqueSort; - -// These have always been private, but they used to be documented as part of -// Sizzle so let's maintain them for now for backwards compatibility purposes. -find.compile = compile; -find.select = select; -find.setDocument = setDocument; -find.tokenize = tokenize; - -find.escape = jQuery.escapeSelector; -find.getText = jQuery.text; -find.isXML = jQuery.isXMLDoc; -find.selectors = jQuery.expr; -find.support = jQuery.support; -find.uniqueSort = jQuery.uniqueSort; - - /* eslint-enable */ - -} )(); - - -var dir = function( elem, dir, until ) { - var matched = [], - truncate = until !== undefined; - - while ( ( elem = elem[ dir ] ) && elem.nodeType !== 9 ) { - if ( elem.nodeType === 1 ) { - if ( truncate && jQuery( elem ).is( until ) ) { - break; - } - matched.push( elem ); - } - } - return matched; -}; - - -var siblings = function( n, elem ) { - var matched = []; - - for ( ; n; n = n.nextSibling ) { - if ( n.nodeType === 1 && n !== elem ) { - matched.push( n ); - } - } - - return matched; -}; - - -var rneedsContext = jQuery.expr.match.needsContext; - -var rsingleTag = ( /^<([a-z][^\/\0>:\x20\t\r\n\f]*)[\x20\t\r\n\f]*\/?>(?:<\/\1>|)$/i ); - - - -// Implement the identical functionality for filter and not -function winnow( elements, qualifier, not ) { - if ( isFunction( qualifier ) ) { - return jQuery.grep( elements, function( elem, i ) { - return !!qualifier.call( elem, i, elem ) !== not; - } ); - } - - // Single element - if ( qualifier.nodeType ) { - return jQuery.grep( elements, function( elem ) { - return ( elem === qualifier ) !== not; - } ); - } - - // Arraylike of elements (jQuery, arguments, Array) - if ( typeof qualifier !== "string" ) { - return jQuery.grep( elements, function( elem ) { - return ( indexOf.call( qualifier, elem ) > -1 ) !== not; - } ); - } - - // Filtered directly for both simple and complex selectors - return jQuery.filter( qualifier, elements, not ); -} - -jQuery.filter = function( expr, elems, not ) { - var elem = elems[ 0 ]; - - if ( not ) { - expr = ":not(" + expr + ")"; - } - - if ( elems.length === 1 && elem.nodeType === 1 ) { - return jQuery.find.matchesSelector( elem, expr ) ? [ elem ] : []; - } - - return jQuery.find.matches( expr, jQuery.grep( elems, function( elem ) { - return elem.nodeType === 1; - } ) ); -}; - -jQuery.fn.extend( { - find: function( selector ) { - var i, ret, - len = this.length, - self = this; - - if ( typeof selector !== "string" ) { - return this.pushStack( jQuery( selector ).filter( function() { - for ( i = 0; i < len; i++ ) { - if ( jQuery.contains( self[ i ], this ) ) { - return true; - } - } - } ) ); - } - - ret = this.pushStack( [] ); - - for ( i = 0; i < len; i++ ) { - jQuery.find( selector, self[ i ], ret ); - } - - return len > 1 ? jQuery.uniqueSort( ret ) : ret; - }, - filter: function( selector ) { - return this.pushStack( winnow( this, selector || [], false ) ); - }, - not: function( selector ) { - return this.pushStack( winnow( this, selector || [], true ) ); - }, - is: function( selector ) { - return !!winnow( - this, - - // If this is a positional/relative selector, check membership in the returned set - // so $("p:first").is("p:last") won't return true for a doc with two "p". - typeof selector === "string" && rneedsContext.test( selector ) ? - jQuery( selector ) : - selector || [], - false - ).length; - } -} ); - - -// Initialize a jQuery object - - -// A central reference to the root jQuery(document) -var rootjQuery, - - // A simple way to check for HTML strings - // Prioritize #id over to avoid XSS via location.hash (trac-9521) - // Strict HTML recognition (trac-11290: must start with <) - // Shortcut simple #id case for speed - rquickExpr = /^(?:\s*(<[\w\W]+>)[^>]*|#([\w-]+))$/, - - init = jQuery.fn.init = function( selector, context, root ) { - var match, elem; - - // HANDLE: $(""), $(null), $(undefined), $(false) - if ( !selector ) { - return this; - } - - // Method init() accepts an alternate rootjQuery - // so migrate can support jQuery.sub (gh-2101) - root = root || rootjQuery; - - // Handle HTML strings - if ( typeof selector === "string" ) { - if ( selector[ 0 ] === "<" && - selector[ selector.length - 1 ] === ">" && - selector.length >= 3 ) { - - // Assume that strings that start and end with <> are HTML and skip the regex check - match = [ null, selector, null ]; - - } else { - match = rquickExpr.exec( selector ); - } - - // Match html or make sure no context is specified for #id - if ( match && ( match[ 1 ] || !context ) ) { - - // HANDLE: $(html) -> $(array) - if ( match[ 1 ] ) { - context = context instanceof jQuery ? context[ 0 ] : context; - - // Option to run scripts is true for back-compat - // Intentionally let the error be thrown if parseHTML is not present - jQuery.merge( this, jQuery.parseHTML( - match[ 1 ], - context && context.nodeType ? context.ownerDocument || context : document, - true - ) ); - - // HANDLE: $(html, props) - if ( rsingleTag.test( match[ 1 ] ) && jQuery.isPlainObject( context ) ) { - for ( match in context ) { - - // Properties of context are called as methods if possible - if ( isFunction( this[ match ] ) ) { - this[ match ]( context[ match ] ); - - // ...and otherwise set as attributes - } else { - this.attr( match, context[ match ] ); - } - } - } - - return this; - - // HANDLE: $(#id) - } else { - elem = document.getElementById( match[ 2 ] ); - - if ( elem ) { - - // Inject the element directly into the jQuery object - this[ 0 ] = elem; - this.length = 1; - } - return this; - } - - // HANDLE: $(expr, $(...)) - } else if ( !context || context.jquery ) { - return ( context || root ).find( selector ); - - // HANDLE: $(expr, context) - // (which is just equivalent to: $(context).find(expr) - } else { - return this.constructor( context ).find( selector ); - } - - // HANDLE: $(DOMElement) - } else if ( selector.nodeType ) { - this[ 0 ] = selector; - this.length = 1; - return this; - - // HANDLE: $(function) - // Shortcut for document ready - } else if ( isFunction( selector ) ) { - return root.ready !== undefined ? - root.ready( selector ) : - - // Execute immediately if ready is not present - selector( jQuery ); - } - - return jQuery.makeArray( selector, this ); - }; - -// Give the init function the jQuery prototype for later instantiation -init.prototype = jQuery.fn; - -// Initialize central reference -rootjQuery = jQuery( document ); - - -var rparentsprev = /^(?:parents|prev(?:Until|All))/, - - // Methods guaranteed to produce a unique set when starting from a unique set - guaranteedUnique = { - children: true, - contents: true, - next: true, - prev: true - }; - -jQuery.fn.extend( { - has: function( target ) { - var targets = jQuery( target, this ), - l = targets.length; - - return this.filter( function() { - var i = 0; - for ( ; i < l; i++ ) { - if ( jQuery.contains( this, targets[ i ] ) ) { - return true; - } - } - } ); - }, - - closest: function( selectors, context ) { - var cur, - i = 0, - l = this.length, - matched = [], - targets = typeof selectors !== "string" && jQuery( selectors ); - - // Positional selectors never match, since there's no _selection_ context - if ( !rneedsContext.test( selectors ) ) { - for ( ; i < l; i++ ) { - for ( cur = this[ i ]; cur && cur !== context; cur = cur.parentNode ) { - - // Always skip document fragments - if ( cur.nodeType < 11 && ( targets ? - targets.index( cur ) > -1 : - - // Don't pass non-elements to jQuery#find - cur.nodeType === 1 && - jQuery.find.matchesSelector( cur, selectors ) ) ) { - - matched.push( cur ); - break; - } - } - } - } - - return this.pushStack( matched.length > 1 ? jQuery.uniqueSort( matched ) : matched ); - }, - - // Determine the position of an element within the set - index: function( elem ) { - - // No argument, return index in parent - if ( !elem ) { - return ( this[ 0 ] && this[ 0 ].parentNode ) ? this.first().prevAll().length : -1; - } - - // Index in selector - if ( typeof elem === "string" ) { - return indexOf.call( jQuery( elem ), this[ 0 ] ); - } - - // Locate the position of the desired element - return indexOf.call( this, - - // If it receives a jQuery object, the first element is used - elem.jquery ? elem[ 0 ] : elem - ); - }, - - add: function( selector, context ) { - return this.pushStack( - jQuery.uniqueSort( - jQuery.merge( this.get(), jQuery( selector, context ) ) - ) - ); - }, - - addBack: function( selector ) { - return this.add( selector == null ? - this.prevObject : this.prevObject.filter( selector ) - ); - } -} ); - -function sibling( cur, dir ) { - while ( ( cur = cur[ dir ] ) && cur.nodeType !== 1 ) {} - return cur; -} - -jQuery.each( { - parent: function( elem ) { - var parent = elem.parentNode; - return parent && parent.nodeType !== 11 ? parent : null; - }, - parents: function( elem ) { - return dir( elem, "parentNode" ); - }, - parentsUntil: function( elem, _i, until ) { - return dir( elem, "parentNode", until ); - }, - next: function( elem ) { - return sibling( elem, "nextSibling" ); - }, - prev: function( elem ) { - return sibling( elem, "previousSibling" ); - }, - nextAll: function( elem ) { - return dir( elem, "nextSibling" ); - }, - prevAll: function( elem ) { - return dir( elem, "previousSibling" ); - }, - nextUntil: function( elem, _i, until ) { - return dir( elem, "nextSibling", until ); - }, - prevUntil: function( elem, _i, until ) { - return dir( elem, "previousSibling", until ); - }, - siblings: function( elem ) { - return siblings( ( elem.parentNode || {} ).firstChild, elem ); - }, - children: function( elem ) { - return siblings( elem.firstChild ); - }, - contents: function( elem ) { - if ( elem.contentDocument != null && - - // Support: IE 11+ - // elements with no `data` attribute has an object - // `contentDocument` with a `null` prototype. - getProto( elem.contentDocument ) ) { - - return elem.contentDocument; - } - - // Support: IE 9 - 11 only, iOS 7 only, Android Browser <=4.3 only - // Treat the template element as a regular one in browsers that - // don't support it. - if ( nodeName( elem, "template" ) ) { - elem = elem.content || elem; - } - - return jQuery.merge( [], elem.childNodes ); - } -}, function( name, fn ) { - jQuery.fn[ name ] = function( until, selector ) { - var matched = jQuery.map( this, fn, until ); - - if ( name.slice( -5 ) !== "Until" ) { - selector = until; - } - - if ( selector && typeof selector === "string" ) { - matched = jQuery.filter( selector, matched ); - } - - if ( this.length > 1 ) { - - // Remove duplicates - if ( !guaranteedUnique[ name ] ) { - jQuery.uniqueSort( matched ); - } - - // Reverse order for parents* and prev-derivatives - if ( rparentsprev.test( name ) ) { - matched.reverse(); - } - } - - return this.pushStack( matched ); - }; -} ); -var rnothtmlwhite = ( /[^\x20\t\r\n\f]+/g ); - - - -// Convert String-formatted options into Object-formatted ones -function createOptions( options ) { - var object = {}; - jQuery.each( options.match( rnothtmlwhite ) || [], function( _, flag ) { - object[ flag ] = true; - } ); - return object; -} - -/* - * Create a callback list using the following parameters: - * - * options: an optional list of space-separated options that will change how - * the callback list behaves or a more traditional option object - * - * By default a callback list will act like an event callback list and can be - * "fired" multiple times. - * - * Possible options: - * - * once: will ensure the callback list can only be fired once (like a Deferred) - * - * memory: will keep track of previous values and will call any callback added - * after the list has been fired right away with the latest "memorized" - * values (like a Deferred) - * - * unique: will ensure a callback can only be added once (no duplicate in the list) - * - * stopOnFalse: interrupt callings when a callback returns false - * - */ -jQuery.Callbacks = function( options ) { - - // Convert options from String-formatted to Object-formatted if needed - // (we check in cache first) - options = typeof options === "string" ? - createOptions( options ) : - jQuery.extend( {}, options ); - - var // Flag to know if list is currently firing - firing, - - // Last fire value for non-forgettable lists - memory, - - // Flag to know if list was already fired - fired, - - // Flag to prevent firing - locked, - - // Actual callback list - list = [], - - // Queue of execution data for repeatable lists - queue = [], - - // Index of currently firing callback (modified by add/remove as needed) - firingIndex = -1, - - // Fire callbacks - fire = function() { - - // Enforce single-firing - locked = locked || options.once; - - // Execute callbacks for all pending executions, - // respecting firingIndex overrides and runtime changes - fired = firing = true; - for ( ; queue.length; firingIndex = -1 ) { - memory = queue.shift(); - while ( ++firingIndex < list.length ) { - - // Run callback and check for early termination - if ( list[ firingIndex ].apply( memory[ 0 ], memory[ 1 ] ) === false && - options.stopOnFalse ) { - - // Jump to end and forget the data so .add doesn't re-fire - firingIndex = list.length; - memory = false; - } - } - } - - // Forget the data if we're done with it - if ( !options.memory ) { - memory = false; - } - - firing = false; - - // Clean up if we're done firing for good - if ( locked ) { - - // Keep an empty list if we have data for future add calls - if ( memory ) { - list = []; - - // Otherwise, this object is spent - } else { - list = ""; - } - } - }, - - // Actual Callbacks object - self = { - - // Add a callback or a collection of callbacks to the list - add: function() { - if ( list ) { - - // If we have memory from a past run, we should fire after adding - if ( memory && !firing ) { - firingIndex = list.length - 1; - queue.push( memory ); - } - - ( function add( args ) { - jQuery.each( args, function( _, arg ) { - if ( isFunction( arg ) ) { - if ( !options.unique || !self.has( arg ) ) { - list.push( arg ); - } - } else if ( arg && arg.length && toType( arg ) !== "string" ) { - - // Inspect recursively - add( arg ); - } - } ); - } )( arguments ); - - if ( memory && !firing ) { - fire(); - } - } - return this; - }, - - // Remove a callback from the list - remove: function() { - jQuery.each( arguments, function( _, arg ) { - var index; - while ( ( index = jQuery.inArray( arg, list, index ) ) > -1 ) { - list.splice( index, 1 ); - - // Handle firing indexes - if ( index <= firingIndex ) { - firingIndex--; - } - } - } ); - return this; - }, - - // Check if a given callback is in the list. - // If no argument is given, return whether or not list has callbacks attached. - has: function( fn ) { - return fn ? - jQuery.inArray( fn, list ) > -1 : - list.length > 0; - }, - - // Remove all callbacks from the list - empty: function() { - if ( list ) { - list = []; - } - return this; - }, - - // Disable .fire and .add - // Abort any current/pending executions - // Clear all callbacks and values - disable: function() { - locked = queue = []; - list = memory = ""; - return this; - }, - disabled: function() { - return !list; - }, - - // Disable .fire - // Also disable .add unless we have memory (since it would have no effect) - // Abort any pending executions - lock: function() { - locked = queue = []; - if ( !memory && !firing ) { - list = memory = ""; - } - return this; - }, - locked: function() { - return !!locked; - }, - - // Call all callbacks with the given context and arguments - fireWith: function( context, args ) { - if ( !locked ) { - args = args || []; - args = [ context, args.slice ? args.slice() : args ]; - queue.push( args ); - if ( !firing ) { - fire(); - } - } - return this; - }, - - // Call all the callbacks with the given arguments - fire: function() { - self.fireWith( this, arguments ); - return this; - }, - - // To know if the callbacks have already been called at least once - fired: function() { - return !!fired; - } - }; - - return self; -}; - - -function Identity( v ) { - return v; -} -function Thrower( ex ) { - throw ex; -} - -function adoptValue( value, resolve, reject, noValue ) { - var method; - - try { - - // Check for promise aspect first to privilege synchronous behavior - if ( value && isFunction( ( method = value.promise ) ) ) { - method.call( value ).done( resolve ).fail( reject ); - - // Other thenables - } else if ( value && isFunction( ( method = value.then ) ) ) { - method.call( value, resolve, reject ); - - // Other non-thenables - } else { - - // Control `resolve` arguments by letting Array#slice cast boolean `noValue` to integer: - // * false: [ value ].slice( 0 ) => resolve( value ) - // * true: [ value ].slice( 1 ) => resolve() - resolve.apply( undefined, [ value ].slice( noValue ) ); - } - - // For Promises/A+, convert exceptions into rejections - // Since jQuery.when doesn't unwrap thenables, we can skip the extra checks appearing in - // Deferred#then to conditionally suppress rejection. - } catch ( value ) { - - // Support: Android 4.0 only - // Strict mode functions invoked without .call/.apply get global-object context - reject.apply( undefined, [ value ] ); - } -} - -jQuery.extend( { - - Deferred: function( func ) { - var tuples = [ - - // action, add listener, callbacks, - // ... .then handlers, argument index, [final state] - [ "notify", "progress", jQuery.Callbacks( "memory" ), - jQuery.Callbacks( "memory" ), 2 ], - [ "resolve", "done", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 0, "resolved" ], - [ "reject", "fail", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 1, "rejected" ] - ], - state = "pending", - promise = { - state: function() { - return state; - }, - always: function() { - deferred.done( arguments ).fail( arguments ); - return this; - }, - "catch": function( fn ) { - return promise.then( null, fn ); - }, - - // Keep pipe for back-compat - pipe: function( /* fnDone, fnFail, fnProgress */ ) { - var fns = arguments; - - return jQuery.Deferred( function( newDefer ) { - jQuery.each( tuples, function( _i, tuple ) { - - // Map tuples (progress, done, fail) to arguments (done, fail, progress) - var fn = isFunction( fns[ tuple[ 4 ] ] ) && fns[ tuple[ 4 ] ]; - - // deferred.progress(function() { bind to newDefer or newDefer.notify }) - // deferred.done(function() { bind to newDefer or newDefer.resolve }) - // deferred.fail(function() { bind to newDefer or newDefer.reject }) - deferred[ tuple[ 1 ] ]( function() { - var returned = fn && fn.apply( this, arguments ); - if ( returned && isFunction( returned.promise ) ) { - returned.promise() - .progress( newDefer.notify ) - .done( newDefer.resolve ) - .fail( newDefer.reject ); - } else { - newDefer[ tuple[ 0 ] + "With" ]( - this, - fn ? [ returned ] : arguments - ); - } - } ); - } ); - fns = null; - } ).promise(); - }, - then: function( onFulfilled, onRejected, onProgress ) { - var maxDepth = 0; - function resolve( depth, deferred, handler, special ) { - return function() { - var that = this, - args = arguments, - mightThrow = function() { - var returned, then; - - // Support: Promises/A+ section 2.3.3.3.3 - // https://promisesaplus.com/#point-59 - // Ignore double-resolution attempts - if ( depth < maxDepth ) { - return; - } - - returned = handler.apply( that, args ); - - // Support: Promises/A+ section 2.3.1 - // https://promisesaplus.com/#point-48 - if ( returned === deferred.promise() ) { - throw new TypeError( "Thenable self-resolution" ); - } - - // Support: Promises/A+ sections 2.3.3.1, 3.5 - // https://promisesaplus.com/#point-54 - // https://promisesaplus.com/#point-75 - // Retrieve `then` only once - then = returned && - - // Support: Promises/A+ section 2.3.4 - // https://promisesaplus.com/#point-64 - // Only check objects and functions for thenability - ( typeof returned === "object" || - typeof returned === "function" ) && - returned.then; - - // Handle a returned thenable - if ( isFunction( then ) ) { - - // Special processors (notify) just wait for resolution - if ( special ) { - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ) - ); - - // Normal processors (resolve) also hook into progress - } else { - - // ...and disregard older resolution values - maxDepth++; - - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ), - resolve( maxDepth, deferred, Identity, - deferred.notifyWith ) - ); - } - - // Handle all other returned values - } else { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Identity ) { - that = undefined; - args = [ returned ]; - } - - // Process the value(s) - // Default process is resolve - ( special || deferred.resolveWith )( that, args ); - } - }, - - // Only normal processors (resolve) catch and reject exceptions - process = special ? - mightThrow : - function() { - try { - mightThrow(); - } catch ( e ) { - - if ( jQuery.Deferred.exceptionHook ) { - jQuery.Deferred.exceptionHook( e, - process.error ); - } - - // Support: Promises/A+ section 2.3.3.3.4.1 - // https://promisesaplus.com/#point-61 - // Ignore post-resolution exceptions - if ( depth + 1 >= maxDepth ) { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Thrower ) { - that = undefined; - args = [ e ]; - } - - deferred.rejectWith( that, args ); - } - } - }; - - // Support: Promises/A+ section 2.3.3.3.1 - // https://promisesaplus.com/#point-57 - // Re-resolve promises immediately to dodge false rejection from - // subsequent errors - if ( depth ) { - process(); - } else { - - // Call an optional hook to record the error, in case of exception - // since it's otherwise lost when execution goes async - if ( jQuery.Deferred.getErrorHook ) { - process.error = jQuery.Deferred.getErrorHook(); - - // The deprecated alias of the above. While the name suggests - // returning the stack, not an error instance, jQuery just passes - // it directly to `console.warn` so both will work; an instance - // just better cooperates with source maps. - } else if ( jQuery.Deferred.getStackHook ) { - process.error = jQuery.Deferred.getStackHook(); - } - window.setTimeout( process ); - } - }; - } - - return jQuery.Deferred( function( newDefer ) { - - // progress_handlers.add( ... ) - tuples[ 0 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onProgress ) ? - onProgress : - Identity, - newDefer.notifyWith - ) - ); - - // fulfilled_handlers.add( ... ) - tuples[ 1 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onFulfilled ) ? - onFulfilled : - Identity - ) - ); - - // rejected_handlers.add( ... ) - tuples[ 2 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onRejected ) ? - onRejected : - Thrower - ) - ); - } ).promise(); - }, - - // Get a promise for this deferred - // If obj is provided, the promise aspect is added to the object - promise: function( obj ) { - return obj != null ? jQuery.extend( obj, promise ) : promise; - } - }, - deferred = {}; - - // Add list-specific methods - jQuery.each( tuples, function( i, tuple ) { - var list = tuple[ 2 ], - stateString = tuple[ 5 ]; - - // promise.progress = list.add - // promise.done = list.add - // promise.fail = list.add - promise[ tuple[ 1 ] ] = list.add; - - // Handle state - if ( stateString ) { - list.add( - function() { - - // state = "resolved" (i.e., fulfilled) - // state = "rejected" - state = stateString; - }, - - // rejected_callbacks.disable - // fulfilled_callbacks.disable - tuples[ 3 - i ][ 2 ].disable, - - // rejected_handlers.disable - // fulfilled_handlers.disable - tuples[ 3 - i ][ 3 ].disable, - - // progress_callbacks.lock - tuples[ 0 ][ 2 ].lock, - - // progress_handlers.lock - tuples[ 0 ][ 3 ].lock - ); - } - - // progress_handlers.fire - // fulfilled_handlers.fire - // rejected_handlers.fire - list.add( tuple[ 3 ].fire ); - - // deferred.notify = function() { deferred.notifyWith(...) } - // deferred.resolve = function() { deferred.resolveWith(...) } - // deferred.reject = function() { deferred.rejectWith(...) } - deferred[ tuple[ 0 ] ] = function() { - deferred[ tuple[ 0 ] + "With" ]( this === deferred ? undefined : this, arguments ); - return this; - }; - - // deferred.notifyWith = list.fireWith - // deferred.resolveWith = list.fireWith - // deferred.rejectWith = list.fireWith - deferred[ tuple[ 0 ] + "With" ] = list.fireWith; - } ); - - // Make the deferred a promise - promise.promise( deferred ); - - // Call given func if any - if ( func ) { - func.call( deferred, deferred ); - } - - // All done! - return deferred; - }, - - // Deferred helper - when: function( singleValue ) { - var - - // count of uncompleted subordinates - remaining = arguments.length, - - // count of unprocessed arguments - i = remaining, - - // subordinate fulfillment data - resolveContexts = Array( i ), - resolveValues = slice.call( arguments ), - - // the primary Deferred - primary = jQuery.Deferred(), - - // subordinate callback factory - updateFunc = function( i ) { - return function( value ) { - resolveContexts[ i ] = this; - resolveValues[ i ] = arguments.length > 1 ? slice.call( arguments ) : value; - if ( !( --remaining ) ) { - primary.resolveWith( resolveContexts, resolveValues ); - } - }; - }; - - // Single- and empty arguments are adopted like Promise.resolve - if ( remaining <= 1 ) { - adoptValue( singleValue, primary.done( updateFunc( i ) ).resolve, primary.reject, - !remaining ); - - // Use .then() to unwrap secondary thenables (cf. gh-3000) - if ( primary.state() === "pending" || - isFunction( resolveValues[ i ] && resolveValues[ i ].then ) ) { - - return primary.then(); - } - } - - // Multiple arguments are aggregated like Promise.all array elements - while ( i-- ) { - adoptValue( resolveValues[ i ], updateFunc( i ), primary.reject ); - } - - return primary.promise(); - } -} ); - - -// These usually indicate a programmer mistake during development, -// warn about them ASAP rather than swallowing them by default. -var rerrorNames = /^(Eval|Internal|Range|Reference|Syntax|Type|URI)Error$/; - -// If `jQuery.Deferred.getErrorHook` is defined, `asyncError` is an error -// captured before the async barrier to get the original error cause -// which may otherwise be hidden. -jQuery.Deferred.exceptionHook = function( error, asyncError ) { - - // Support: IE 8 - 9 only - // Console exists when dev tools are open, which can happen at any time - if ( window.console && window.console.warn && error && rerrorNames.test( error.name ) ) { - window.console.warn( "jQuery.Deferred exception: " + error.message, - error.stack, asyncError ); - } -}; - - - - -jQuery.readyException = function( error ) { - window.setTimeout( function() { - throw error; - } ); -}; - - - - -// The deferred used on DOM ready -var readyList = jQuery.Deferred(); - -jQuery.fn.ready = function( fn ) { - - readyList - .then( fn ) - - // Wrap jQuery.readyException in a function so that the lookup - // happens at the time of error handling instead of callback - // registration. - .catch( function( error ) { - jQuery.readyException( error ); - } ); - - return this; -}; - -jQuery.extend( { - - // Is the DOM ready to be used? Set to true once it occurs. - isReady: false, - - // A counter to track how many items to wait for before - // the ready event fires. See trac-6781 - readyWait: 1, - - // Handle when the DOM is ready - ready: function( wait ) { - - // Abort if there are pending holds or we're already ready - if ( wait === true ? --jQuery.readyWait : jQuery.isReady ) { - return; - } - - // Remember that the DOM is ready - jQuery.isReady = true; - - // If a normal DOM Ready event fired, decrement, and wait if need be - if ( wait !== true && --jQuery.readyWait > 0 ) { - return; - } - - // If there are functions bound, to execute - readyList.resolveWith( document, [ jQuery ] ); - } -} ); - -jQuery.ready.then = readyList.then; - -// The ready event handler and self cleanup method -function completed() { - document.removeEventListener( "DOMContentLoaded", completed ); - window.removeEventListener( "load", completed ); - jQuery.ready(); -} - -// Catch cases where $(document).ready() is called -// after the browser event has already occurred. -// Support: IE <=9 - 10 only -// Older IE sometimes signals "interactive" too soon -if ( document.readyState === "complete" || - ( document.readyState !== "loading" && !document.documentElement.doScroll ) ) { - - // Handle it asynchronously to allow scripts the opportunity to delay ready - window.setTimeout( jQuery.ready ); - -} else { - - // Use the handy event callback - document.addEventListener( "DOMContentLoaded", completed ); - - // A fallback to window.onload, that will always work - window.addEventListener( "load", completed ); -} - - - - -// Multifunctional method to get and set values of a collection -// The value/s can optionally be executed if it's a function -var access = function( elems, fn, key, value, chainable, emptyGet, raw ) { - var i = 0, - len = elems.length, - bulk = key == null; - - // Sets many values - if ( toType( key ) === "object" ) { - chainable = true; - for ( i in key ) { - access( elems, fn, i, key[ i ], true, emptyGet, raw ); - } - - // Sets one value - } else if ( value !== undefined ) { - chainable = true; - - if ( !isFunction( value ) ) { - raw = true; - } - - if ( bulk ) { - - // Bulk operations run against the entire set - if ( raw ) { - fn.call( elems, value ); - fn = null; - - // ...except when executing function values - } else { - bulk = fn; - fn = function( elem, _key, value ) { - return bulk.call( jQuery( elem ), value ); - }; - } - } - - if ( fn ) { - for ( ; i < len; i++ ) { - fn( - elems[ i ], key, raw ? - value : - value.call( elems[ i ], i, fn( elems[ i ], key ) ) - ); - } - } - } - - if ( chainable ) { - return elems; - } - - // Gets - if ( bulk ) { - return fn.call( elems ); - } - - return len ? fn( elems[ 0 ], key ) : emptyGet; -}; - - -// Matches dashed string for camelizing -var rmsPrefix = /^-ms-/, - rdashAlpha = /-([a-z])/g; - -// Used by camelCase as callback to replace() -function fcamelCase( _all, letter ) { - return letter.toUpperCase(); -} - -// Convert dashed to camelCase; used by the css and data modules -// Support: IE <=9 - 11, Edge 12 - 15 -// Microsoft forgot to hump their vendor prefix (trac-9572) -function camelCase( string ) { - return string.replace( rmsPrefix, "ms-" ).replace( rdashAlpha, fcamelCase ); -} -var acceptData = function( owner ) { - - // Accepts only: - // - Node - // - Node.ELEMENT_NODE - // - Node.DOCUMENT_NODE - // - Object - // - Any - return owner.nodeType === 1 || owner.nodeType === 9 || !( +owner.nodeType ); -}; - - - - -function Data() { - this.expando = jQuery.expando + Data.uid++; -} - -Data.uid = 1; - -Data.prototype = { - - cache: function( owner ) { - - // Check if the owner object already has a cache - var value = owner[ this.expando ]; - - // If not, create one - if ( !value ) { - value = {}; - - // We can accept data for non-element nodes in modern browsers, - // but we should not, see trac-8335. - // Always return an empty object. - if ( acceptData( owner ) ) { - - // If it is a node unlikely to be stringify-ed or looped over - // use plain assignment - if ( owner.nodeType ) { - owner[ this.expando ] = value; - - // Otherwise secure it in a non-enumerable property - // configurable must be true to allow the property to be - // deleted when data is removed - } else { - Object.defineProperty( owner, this.expando, { - value: value, - configurable: true - } ); - } - } - } - - return value; - }, - set: function( owner, data, value ) { - var prop, - cache = this.cache( owner ); - - // Handle: [ owner, key, value ] args - // Always use camelCase key (gh-2257) - if ( typeof data === "string" ) { - cache[ camelCase( data ) ] = value; - - // Handle: [ owner, { properties } ] args - } else { - - // Copy the properties one-by-one to the cache object - for ( prop in data ) { - cache[ camelCase( prop ) ] = data[ prop ]; - } - } - return cache; - }, - get: function( owner, key ) { - return key === undefined ? - this.cache( owner ) : - - // Always use camelCase key (gh-2257) - owner[ this.expando ] && owner[ this.expando ][ camelCase( key ) ]; - }, - access: function( owner, key, value ) { - - // In cases where either: - // - // 1. No key was specified - // 2. A string key was specified, but no value provided - // - // Take the "read" path and allow the get method to determine - // which value to return, respectively either: - // - // 1. The entire cache object - // 2. The data stored at the key - // - if ( key === undefined || - ( ( key && typeof key === "string" ) && value === undefined ) ) { - - return this.get( owner, key ); - } - - // When the key is not a string, or both a key and value - // are specified, set or extend (existing objects) with either: - // - // 1. An object of properties - // 2. A key and value - // - this.set( owner, key, value ); - - // Since the "set" path can have two possible entry points - // return the expected data based on which path was taken[*] - return value !== undefined ? value : key; - }, - remove: function( owner, key ) { - var i, - cache = owner[ this.expando ]; - - if ( cache === undefined ) { - return; - } - - if ( key !== undefined ) { - - // Support array or space separated string of keys - if ( Array.isArray( key ) ) { - - // If key is an array of keys... - // We always set camelCase keys, so remove that. - key = key.map( camelCase ); - } else { - key = camelCase( key ); - - // If a key with the spaces exists, use it. - // Otherwise, create an array by matching non-whitespace - key = key in cache ? - [ key ] : - ( key.match( rnothtmlwhite ) || [] ); - } - - i = key.length; - - while ( i-- ) { - delete cache[ key[ i ] ]; - } - } - - // Remove the expando if there's no more data - if ( key === undefined || jQuery.isEmptyObject( cache ) ) { - - // Support: Chrome <=35 - 45 - // Webkit & Blink performance suffers when deleting properties - // from DOM nodes, so set to undefined instead - // https://bugs.chromium.org/p/chromium/issues/detail?id=378607 (bug restricted) - if ( owner.nodeType ) { - owner[ this.expando ] = undefined; - } else { - delete owner[ this.expando ]; - } - } - }, - hasData: function( owner ) { - var cache = owner[ this.expando ]; - return cache !== undefined && !jQuery.isEmptyObject( cache ); - } -}; -var dataPriv = new Data(); - -var dataUser = new Data(); - - - -// Implementation Summary -// -// 1. Enforce API surface and semantic compatibility with 1.9.x branch -// 2. Improve the module's maintainability by reducing the storage -// paths to a single mechanism. -// 3. Use the same single mechanism to support "private" and "user" data. -// 4. _Never_ expose "private" data to user code (TODO: Drop _data, _removeData) -// 5. Avoid exposing implementation details on user objects (eg. expando properties) -// 6. Provide a clear path for implementation upgrade to WeakMap in 2014 - -var rbrace = /^(?:\{[\w\W]*\}|\[[\w\W]*\])$/, - rmultiDash = /[A-Z]/g; - -function getData( data ) { - if ( data === "true" ) { - return true; - } - - if ( data === "false" ) { - return false; - } - - if ( data === "null" ) { - return null; - } - - // Only convert to a number if it doesn't change the string - if ( data === +data + "" ) { - return +data; - } - - if ( rbrace.test( data ) ) { - return JSON.parse( data ); - } - - return data; -} - -function dataAttr( elem, key, data ) { - var name; - - // If nothing was found internally, try to fetch any - // data from the HTML5 data-* attribute - if ( data === undefined && elem.nodeType === 1 ) { - name = "data-" + key.replace( rmultiDash, "-$&" ).toLowerCase(); - data = elem.getAttribute( name ); - - if ( typeof data === "string" ) { - try { - data = getData( data ); - } catch ( e ) {} - - // Make sure we set the data so it isn't changed later - dataUser.set( elem, key, data ); - } else { - data = undefined; - } - } - return data; -} - -jQuery.extend( { - hasData: function( elem ) { - return dataUser.hasData( elem ) || dataPriv.hasData( elem ); - }, - - data: function( elem, name, data ) { - return dataUser.access( elem, name, data ); - }, - - removeData: function( elem, name ) { - dataUser.remove( elem, name ); - }, - - // TODO: Now that all calls to _data and _removeData have been replaced - // with direct calls to dataPriv methods, these can be deprecated. - _data: function( elem, name, data ) { - return dataPriv.access( elem, name, data ); - }, - - _removeData: function( elem, name ) { - dataPriv.remove( elem, name ); - } -} ); - -jQuery.fn.extend( { - data: function( key, value ) { - var i, name, data, - elem = this[ 0 ], - attrs = elem && elem.attributes; - - // Gets all values - if ( key === undefined ) { - if ( this.length ) { - data = dataUser.get( elem ); - - if ( elem.nodeType === 1 && !dataPriv.get( elem, "hasDataAttrs" ) ) { - i = attrs.length; - while ( i-- ) { - - // Support: IE 11 only - // The attrs elements can be null (trac-14894) - if ( attrs[ i ] ) { - name = attrs[ i ].name; - if ( name.indexOf( "data-" ) === 0 ) { - name = camelCase( name.slice( 5 ) ); - dataAttr( elem, name, data[ name ] ); - } - } - } - dataPriv.set( elem, "hasDataAttrs", true ); - } - } - - return data; - } - - // Sets multiple values - if ( typeof key === "object" ) { - return this.each( function() { - dataUser.set( this, key ); - } ); - } - - return access( this, function( value ) { - var data; - - // The calling jQuery object (element matches) is not empty - // (and therefore has an element appears at this[ 0 ]) and the - // `value` parameter was not undefined. An empty jQuery object - // will result in `undefined` for elem = this[ 0 ] which will - // throw an exception if an attempt to read a data cache is made. - if ( elem && value === undefined ) { - - // Attempt to get data from the cache - // The key will always be camelCased in Data - data = dataUser.get( elem, key ); - if ( data !== undefined ) { - return data; - } - - // Attempt to "discover" the data in - // HTML5 custom data-* attrs - data = dataAttr( elem, key ); - if ( data !== undefined ) { - return data; - } - - // We tried really hard, but the data doesn't exist. - return; - } - - // Set the data... - this.each( function() { - - // We always store the camelCased key - dataUser.set( this, key, value ); - } ); - }, null, value, arguments.length > 1, null, true ); - }, - - removeData: function( key ) { - return this.each( function() { - dataUser.remove( this, key ); - } ); - } -} ); - - -jQuery.extend( { - queue: function( elem, type, data ) { - var queue; - - if ( elem ) { - type = ( type || "fx" ) + "queue"; - queue = dataPriv.get( elem, type ); - - // Speed up dequeue by getting out quickly if this is just a lookup - if ( data ) { - if ( !queue || Array.isArray( data ) ) { - queue = dataPriv.access( elem, type, jQuery.makeArray( data ) ); - } else { - queue.push( data ); - } - } - return queue || []; - } - }, - - dequeue: function( elem, type ) { - type = type || "fx"; - - var queue = jQuery.queue( elem, type ), - startLength = queue.length, - fn = queue.shift(), - hooks = jQuery._queueHooks( elem, type ), - next = function() { - jQuery.dequeue( elem, type ); - }; - - // If the fx queue is dequeued, always remove the progress sentinel - if ( fn === "inprogress" ) { - fn = queue.shift(); - startLength--; - } - - if ( fn ) { - - // Add a progress sentinel to prevent the fx queue from being - // automatically dequeued - if ( type === "fx" ) { - queue.unshift( "inprogress" ); - } - - // Clear up the last queue stop function - delete hooks.stop; - fn.call( elem, next, hooks ); - } - - if ( !startLength && hooks ) { - hooks.empty.fire(); - } - }, - - // Not public - generate a queueHooks object, or return the current one - _queueHooks: function( elem, type ) { - var key = type + "queueHooks"; - return dataPriv.get( elem, key ) || dataPriv.access( elem, key, { - empty: jQuery.Callbacks( "once memory" ).add( function() { - dataPriv.remove( elem, [ type + "queue", key ] ); - } ) - } ); - } -} ); - -jQuery.fn.extend( { - queue: function( type, data ) { - var setter = 2; - - if ( typeof type !== "string" ) { - data = type; - type = "fx"; - setter--; - } - - if ( arguments.length < setter ) { - return jQuery.queue( this[ 0 ], type ); - } - - return data === undefined ? - this : - this.each( function() { - var queue = jQuery.queue( this, type, data ); - - // Ensure a hooks for this queue - jQuery._queueHooks( this, type ); - - if ( type === "fx" && queue[ 0 ] !== "inprogress" ) { - jQuery.dequeue( this, type ); - } - } ); - }, - dequeue: function( type ) { - return this.each( function() { - jQuery.dequeue( this, type ); - } ); - }, - clearQueue: function( type ) { - return this.queue( type || "fx", [] ); - }, - - // Get a promise resolved when queues of a certain type - // are emptied (fx is the type by default) - promise: function( type, obj ) { - var tmp, - count = 1, - defer = jQuery.Deferred(), - elements = this, - i = this.length, - resolve = function() { - if ( !( --count ) ) { - defer.resolveWith( elements, [ elements ] ); - } - }; - - if ( typeof type !== "string" ) { - obj = type; - type = undefined; - } - type = type || "fx"; - - while ( i-- ) { - tmp = dataPriv.get( elements[ i ], type + "queueHooks" ); - if ( tmp && tmp.empty ) { - count++; - tmp.empty.add( resolve ); - } - } - resolve(); - return defer.promise( obj ); - } -} ); -var pnum = ( /[+-]?(?:\d*\.|)\d+(?:[eE][+-]?\d+|)/ ).source; - -var rcssNum = new RegExp( "^(?:([+-])=|)(" + pnum + ")([a-z%]*)$", "i" ); - - -var cssExpand = [ "Top", "Right", "Bottom", "Left" ]; - -var documentElement = document.documentElement; - - - - var isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ); - }, - composed = { composed: true }; - - // Support: IE 9 - 11+, Edge 12 - 18+, iOS 10.0 - 10.2 only - // Check attachment across shadow DOM boundaries when possible (gh-3504) - // Support: iOS 10.0-10.2 only - // Early iOS 10 versions support `attachShadow` but not `getRootNode`, - // leading to errors. We need to check for `getRootNode`. - if ( documentElement.getRootNode ) { - isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ) || - elem.getRootNode( composed ) === elem.ownerDocument; - }; - } -var isHiddenWithinTree = function( elem, el ) { - - // isHiddenWithinTree might be called from jQuery#filter function; - // in that case, element will be second argument - elem = el || elem; - - // Inline style trumps all - return elem.style.display === "none" || - elem.style.display === "" && - - // Otherwise, check computed style - // Support: Firefox <=43 - 45 - // Disconnected elements can have computed display: none, so first confirm that elem is - // in the document. - isAttached( elem ) && - - jQuery.css( elem, "display" ) === "none"; - }; - - - -function adjustCSS( elem, prop, valueParts, tween ) { - var adjusted, scale, - maxIterations = 20, - currentValue = tween ? - function() { - return tween.cur(); - } : - function() { - return jQuery.css( elem, prop, "" ); - }, - initial = currentValue(), - unit = valueParts && valueParts[ 3 ] || ( jQuery.cssNumber[ prop ] ? "" : "px" ), - - // Starting value computation is required for potential unit mismatches - initialInUnit = elem.nodeType && - ( jQuery.cssNumber[ prop ] || unit !== "px" && +initial ) && - rcssNum.exec( jQuery.css( elem, prop ) ); - - if ( initialInUnit && initialInUnit[ 3 ] !== unit ) { - - // Support: Firefox <=54 - // Halve the iteration target value to prevent interference from CSS upper bounds (gh-2144) - initial = initial / 2; - - // Trust units reported by jQuery.css - unit = unit || initialInUnit[ 3 ]; - - // Iteratively approximate from a nonzero starting point - initialInUnit = +initial || 1; - - while ( maxIterations-- ) { - - // Evaluate and update our best guess (doubling guesses that zero out). - // Finish if the scale equals or crosses 1 (making the old*new product non-positive). - jQuery.style( elem, prop, initialInUnit + unit ); - if ( ( 1 - scale ) * ( 1 - ( scale = currentValue() / initial || 0.5 ) ) <= 0 ) { - maxIterations = 0; - } - initialInUnit = initialInUnit / scale; - - } - - initialInUnit = initialInUnit * 2; - jQuery.style( elem, prop, initialInUnit + unit ); - - // Make sure we update the tween properties later on - valueParts = valueParts || []; - } - - if ( valueParts ) { - initialInUnit = +initialInUnit || +initial || 0; - - // Apply relative offset (+=/-=) if specified - adjusted = valueParts[ 1 ] ? - initialInUnit + ( valueParts[ 1 ] + 1 ) * valueParts[ 2 ] : - +valueParts[ 2 ]; - if ( tween ) { - tween.unit = unit; - tween.start = initialInUnit; - tween.end = adjusted; - } - } - return adjusted; -} - - -var defaultDisplayMap = {}; - -function getDefaultDisplay( elem ) { - var temp, - doc = elem.ownerDocument, - nodeName = elem.nodeName, - display = defaultDisplayMap[ nodeName ]; - - if ( display ) { - return display; - } - - temp = doc.body.appendChild( doc.createElement( nodeName ) ); - display = jQuery.css( temp, "display" ); - - temp.parentNode.removeChild( temp ); - - if ( display === "none" ) { - display = "block"; - } - defaultDisplayMap[ nodeName ] = display; - - return display; -} - -function showHide( elements, show ) { - var display, elem, - values = [], - index = 0, - length = elements.length; - - // Determine new display value for elements that need to change - for ( ; index < length; index++ ) { - elem = elements[ index ]; - if ( !elem.style ) { - continue; - } - - display = elem.style.display; - if ( show ) { - - // Since we force visibility upon cascade-hidden elements, an immediate (and slow) - // check is required in this first loop unless we have a nonempty display value (either - // inline or about-to-be-restored) - if ( display === "none" ) { - values[ index ] = dataPriv.get( elem, "display" ) || null; - if ( !values[ index ] ) { - elem.style.display = ""; - } - } - if ( elem.style.display === "" && isHiddenWithinTree( elem ) ) { - values[ index ] = getDefaultDisplay( elem ); - } - } else { - if ( display !== "none" ) { - values[ index ] = "none"; - - // Remember what we're overwriting - dataPriv.set( elem, "display", display ); - } - } - } - - // Set the display of the elements in a second loop to avoid constant reflow - for ( index = 0; index < length; index++ ) { - if ( values[ index ] != null ) { - elements[ index ].style.display = values[ index ]; - } - } - - return elements; -} - -jQuery.fn.extend( { - show: function() { - return showHide( this, true ); - }, - hide: function() { - return showHide( this ); - }, - toggle: function( state ) { - if ( typeof state === "boolean" ) { - return state ? this.show() : this.hide(); - } - - return this.each( function() { - if ( isHiddenWithinTree( this ) ) { - jQuery( this ).show(); - } else { - jQuery( this ).hide(); - } - } ); - } -} ); -var rcheckableType = ( /^(?:checkbox|radio)$/i ); - -var rtagName = ( /<([a-z][^\/\0>\x20\t\r\n\f]*)/i ); - -var rscriptType = ( /^$|^module$|\/(?:java|ecma)script/i ); - - - -( function() { - var fragment = document.createDocumentFragment(), - div = fragment.appendChild( document.createElement( "div" ) ), - input = document.createElement( "input" ); - - // Support: Android 4.0 - 4.3 only - // Check state lost if the name is set (trac-11217) - // Support: Windows Web Apps (WWA) - // `name` and `type` must use .setAttribute for WWA (trac-14901) - input.setAttribute( "type", "radio" ); - input.setAttribute( "checked", "checked" ); - input.setAttribute( "name", "t" ); - - div.appendChild( input ); - - // Support: Android <=4.1 only - // Older WebKit doesn't clone checked state correctly in fragments - support.checkClone = div.cloneNode( true ).cloneNode( true ).lastChild.checked; - - // Support: IE <=11 only - // Make sure textarea (and checkbox) defaultValue is properly cloned - div.innerHTML = ""; - support.noCloneChecked = !!div.cloneNode( true ).lastChild.defaultValue; - - // Support: IE <=9 only - // IE <=9 replaces "; - support.option = !!div.lastChild; -} )(); - - -// We have to close these tags to support XHTML (trac-13200) -var wrapMap = { - - // XHTML parsers do not magically insert elements in the - // same way that tag soup parsers do. So we cannot shorten - // this by omitting or other required elements. - thead: [ 1, "", "
    " ], - col: [ 2, "", "
    " ], - tr: [ 2, "", "
    " ], - td: [ 3, "", "
    " ], - - _default: [ 0, "", "" ] -}; - -wrapMap.tbody = wrapMap.tfoot = wrapMap.colgroup = wrapMap.caption = wrapMap.thead; -wrapMap.th = wrapMap.td; - -// Support: IE <=9 only -if ( !support.option ) { - wrapMap.optgroup = wrapMap.option = [ 1, "" ]; -} - - -function getAll( context, tag ) { - - // Support: IE <=9 - 11 only - // Use typeof to avoid zero-argument method invocation on host objects (trac-15151) - var ret; - - if ( typeof context.getElementsByTagName !== "undefined" ) { - ret = context.getElementsByTagName( tag || "*" ); - - } else if ( typeof context.querySelectorAll !== "undefined" ) { - ret = context.querySelectorAll( tag || "*" ); - - } else { - ret = []; - } - - if ( tag === undefined || tag && nodeName( context, tag ) ) { - return jQuery.merge( [ context ], ret ); - } - - return ret; -} - - -// Mark scripts as having already been evaluated -function setGlobalEval( elems, refElements ) { - var i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - dataPriv.set( - elems[ i ], - "globalEval", - !refElements || dataPriv.get( refElements[ i ], "globalEval" ) - ); - } -} - - -var rhtml = /<|&#?\w+;/; - -function buildFragment( elems, context, scripts, selection, ignored ) { - var elem, tmp, tag, wrap, attached, j, - fragment = context.createDocumentFragment(), - nodes = [], - i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - elem = elems[ i ]; - - if ( elem || elem === 0 ) { - - // Add nodes directly - if ( toType( elem ) === "object" ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, elem.nodeType ? [ elem ] : elem ); - - // Convert non-html into a text node - } else if ( !rhtml.test( elem ) ) { - nodes.push( context.createTextNode( elem ) ); - - // Convert html into DOM nodes - } else { - tmp = tmp || fragment.appendChild( context.createElement( "div" ) ); - - // Deserialize a standard representation - tag = ( rtagName.exec( elem ) || [ "", "" ] )[ 1 ].toLowerCase(); - wrap = wrapMap[ tag ] || wrapMap._default; - tmp.innerHTML = wrap[ 1 ] + jQuery.htmlPrefilter( elem ) + wrap[ 2 ]; - - // Descend through wrappers to the right content - j = wrap[ 0 ]; - while ( j-- ) { - tmp = tmp.lastChild; - } - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, tmp.childNodes ); - - // Remember the top-level container - tmp = fragment.firstChild; - - // Ensure the created nodes are orphaned (trac-12392) - tmp.textContent = ""; - } - } - } - - // Remove wrapper from fragment - fragment.textContent = ""; - - i = 0; - while ( ( elem = nodes[ i++ ] ) ) { - - // Skip elements already in the context collection (trac-4087) - if ( selection && jQuery.inArray( elem, selection ) > -1 ) { - if ( ignored ) { - ignored.push( elem ); - } - continue; - } - - attached = isAttached( elem ); - - // Append to fragment - tmp = getAll( fragment.appendChild( elem ), "script" ); - - // Preserve script evaluation history - if ( attached ) { - setGlobalEval( tmp ); - } - - // Capture executables - if ( scripts ) { - j = 0; - while ( ( elem = tmp[ j++ ] ) ) { - if ( rscriptType.test( elem.type || "" ) ) { - scripts.push( elem ); - } - } - } - } - - return fragment; -} - - -var rtypenamespace = /^([^.]*)(?:\.(.+)|)/; - -function returnTrue() { - return true; -} - -function returnFalse() { - return false; -} - -function on( elem, types, selector, data, fn, one ) { - var origFn, type; - - // Types can be a map of types/handlers - if ( typeof types === "object" ) { - - // ( types-Object, selector, data ) - if ( typeof selector !== "string" ) { - - // ( types-Object, data ) - data = data || selector; - selector = undefined; - } - for ( type in types ) { - on( elem, type, selector, data, types[ type ], one ); - } - return elem; - } - - if ( data == null && fn == null ) { - - // ( types, fn ) - fn = selector; - data = selector = undefined; - } else if ( fn == null ) { - if ( typeof selector === "string" ) { - - // ( types, selector, fn ) - fn = data; - data = undefined; - } else { - - // ( types, data, fn ) - fn = data; - data = selector; - selector = undefined; - } - } - if ( fn === false ) { - fn = returnFalse; - } else if ( !fn ) { - return elem; - } - - if ( one === 1 ) { - origFn = fn; - fn = function( event ) { - - // Can use an empty set, since event contains the info - jQuery().off( event ); - return origFn.apply( this, arguments ); - }; - - // Use same guid so caller can remove using origFn - fn.guid = origFn.guid || ( origFn.guid = jQuery.guid++ ); - } - return elem.each( function() { - jQuery.event.add( this, types, fn, data, selector ); - } ); -} - -/* - * Helper functions for managing events -- not part of the public interface. - * Props to Dean Edwards' addEvent library for many of the ideas. - */ -jQuery.event = { - - global: {}, - - add: function( elem, types, handler, data, selector ) { - - var handleObjIn, eventHandle, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.get( elem ); - - // Only attach events to objects that accept data - if ( !acceptData( elem ) ) { - return; - } - - // Caller can pass in an object of custom data in lieu of the handler - if ( handler.handler ) { - handleObjIn = handler; - handler = handleObjIn.handler; - selector = handleObjIn.selector; - } - - // Ensure that invalid selectors throw exceptions at attach time - // Evaluate against documentElement in case elem is a non-element node (e.g., document) - if ( selector ) { - jQuery.find.matchesSelector( documentElement, selector ); - } - - // Make sure that the handler has a unique ID, used to find/remove it later - if ( !handler.guid ) { - handler.guid = jQuery.guid++; - } - - // Init the element's event structure and main handler, if this is the first - if ( !( events = elemData.events ) ) { - events = elemData.events = Object.create( null ); - } - if ( !( eventHandle = elemData.handle ) ) { - eventHandle = elemData.handle = function( e ) { - - // Discard the second event of a jQuery.event.trigger() and - // when an event is called after a page has unloaded - return typeof jQuery !== "undefined" && jQuery.event.triggered !== e.type ? - jQuery.event.dispatch.apply( elem, arguments ) : undefined; - }; - } - - // Handle multiple events separated by a space - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // There *must* be a type, no attaching namespace-only handlers - if ( !type ) { - continue; - } - - // If event changes its type, use the special event handlers for the changed type - special = jQuery.event.special[ type ] || {}; - - // If selector defined, determine special event api type, otherwise given type - type = ( selector ? special.delegateType : special.bindType ) || type; - - // Update special based on newly reset type - special = jQuery.event.special[ type ] || {}; - - // handleObj is passed to all event handlers - handleObj = jQuery.extend( { - type: type, - origType: origType, - data: data, - handler: handler, - guid: handler.guid, - selector: selector, - needsContext: selector && jQuery.expr.match.needsContext.test( selector ), - namespace: namespaces.join( "." ) - }, handleObjIn ); - - // Init the event handler queue if we're the first - if ( !( handlers = events[ type ] ) ) { - handlers = events[ type ] = []; - handlers.delegateCount = 0; - - // Only use addEventListener if the special events handler returns false - if ( !special.setup || - special.setup.call( elem, data, namespaces, eventHandle ) === false ) { - - if ( elem.addEventListener ) { - elem.addEventListener( type, eventHandle ); - } - } - } - - if ( special.add ) { - special.add.call( elem, handleObj ); - - if ( !handleObj.handler.guid ) { - handleObj.handler.guid = handler.guid; - } - } - - // Add to the element's handler list, delegates in front - if ( selector ) { - handlers.splice( handlers.delegateCount++, 0, handleObj ); - } else { - handlers.push( handleObj ); - } - - // Keep track of which events have ever been used, for event optimization - jQuery.event.global[ type ] = true; - } - - }, - - // Detach an event or set of events from an element - remove: function( elem, types, handler, selector, mappedTypes ) { - - var j, origCount, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.hasData( elem ) && dataPriv.get( elem ); - - if ( !elemData || !( events = elemData.events ) ) { - return; - } - - // Once for each type.namespace in types; type may be omitted - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // Unbind all events (on this namespace, if provided) for the element - if ( !type ) { - for ( type in events ) { - jQuery.event.remove( elem, type + types[ t ], handler, selector, true ); - } - continue; - } - - special = jQuery.event.special[ type ] || {}; - type = ( selector ? special.delegateType : special.bindType ) || type; - handlers = events[ type ] || []; - tmp = tmp[ 2 ] && - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ); - - // Remove matching events - origCount = j = handlers.length; - while ( j-- ) { - handleObj = handlers[ j ]; - - if ( ( mappedTypes || origType === handleObj.origType ) && - ( !handler || handler.guid === handleObj.guid ) && - ( !tmp || tmp.test( handleObj.namespace ) ) && - ( !selector || selector === handleObj.selector || - selector === "**" && handleObj.selector ) ) { - handlers.splice( j, 1 ); - - if ( handleObj.selector ) { - handlers.delegateCount--; - } - if ( special.remove ) { - special.remove.call( elem, handleObj ); - } - } - } - - // Remove generic event handler if we removed something and no more handlers exist - // (avoids potential for endless recursion during removal of special event handlers) - if ( origCount && !handlers.length ) { - if ( !special.teardown || - special.teardown.call( elem, namespaces, elemData.handle ) === false ) { - - jQuery.removeEvent( elem, type, elemData.handle ); - } - - delete events[ type ]; - } - } - - // Remove data and the expando if it's no longer used - if ( jQuery.isEmptyObject( events ) ) { - dataPriv.remove( elem, "handle events" ); - } - }, - - dispatch: function( nativeEvent ) { - - var i, j, ret, matched, handleObj, handlerQueue, - args = new Array( arguments.length ), - - // Make a writable jQuery.Event from the native event object - event = jQuery.event.fix( nativeEvent ), - - handlers = ( - dataPriv.get( this, "events" ) || Object.create( null ) - )[ event.type ] || [], - special = jQuery.event.special[ event.type ] || {}; - - // Use the fix-ed jQuery.Event rather than the (read-only) native event - args[ 0 ] = event; - - for ( i = 1; i < arguments.length; i++ ) { - args[ i ] = arguments[ i ]; - } - - event.delegateTarget = this; - - // Call the preDispatch hook for the mapped type, and let it bail if desired - if ( special.preDispatch && special.preDispatch.call( this, event ) === false ) { - return; - } - - // Determine handlers - handlerQueue = jQuery.event.handlers.call( this, event, handlers ); - - // Run delegates first; they may want to stop propagation beneath us - i = 0; - while ( ( matched = handlerQueue[ i++ ] ) && !event.isPropagationStopped() ) { - event.currentTarget = matched.elem; - - j = 0; - while ( ( handleObj = matched.handlers[ j++ ] ) && - !event.isImmediatePropagationStopped() ) { - - // If the event is namespaced, then each handler is only invoked if it is - // specially universal or its namespaces are a superset of the event's. - if ( !event.rnamespace || handleObj.namespace === false || - event.rnamespace.test( handleObj.namespace ) ) { - - event.handleObj = handleObj; - event.data = handleObj.data; - - ret = ( ( jQuery.event.special[ handleObj.origType ] || {} ).handle || - handleObj.handler ).apply( matched.elem, args ); - - if ( ret !== undefined ) { - if ( ( event.result = ret ) === false ) { - event.preventDefault(); - event.stopPropagation(); - } - } - } - } - } - - // Call the postDispatch hook for the mapped type - if ( special.postDispatch ) { - special.postDispatch.call( this, event ); - } - - return event.result; - }, - - handlers: function( event, handlers ) { - var i, handleObj, sel, matchedHandlers, matchedSelectors, - handlerQueue = [], - delegateCount = handlers.delegateCount, - cur = event.target; - - // Find delegate handlers - if ( delegateCount && - - // Support: IE <=9 - // Black-hole SVG instance trees (trac-13180) - cur.nodeType && - - // Support: Firefox <=42 - // Suppress spec-violating clicks indicating a non-primary pointer button (trac-3861) - // https://www.w3.org/TR/DOM-Level-3-Events/#event-type-click - // Support: IE 11 only - // ...but not arrow key "clicks" of radio inputs, which can have `button` -1 (gh-2343) - !( event.type === "click" && event.button >= 1 ) ) { - - for ( ; cur !== this; cur = cur.parentNode || this ) { - - // Don't check non-elements (trac-13208) - // Don't process clicks on disabled elements (trac-6911, trac-8165, trac-11382, trac-11764) - if ( cur.nodeType === 1 && !( event.type === "click" && cur.disabled === true ) ) { - matchedHandlers = []; - matchedSelectors = {}; - for ( i = 0; i < delegateCount; i++ ) { - handleObj = handlers[ i ]; - - // Don't conflict with Object.prototype properties (trac-13203) - sel = handleObj.selector + " "; - - if ( matchedSelectors[ sel ] === undefined ) { - matchedSelectors[ sel ] = handleObj.needsContext ? - jQuery( sel, this ).index( cur ) > -1 : - jQuery.find( sel, this, null, [ cur ] ).length; - } - if ( matchedSelectors[ sel ] ) { - matchedHandlers.push( handleObj ); - } - } - if ( matchedHandlers.length ) { - handlerQueue.push( { elem: cur, handlers: matchedHandlers } ); - } - } - } - } - - // Add the remaining (directly-bound) handlers - cur = this; - if ( delegateCount < handlers.length ) { - handlerQueue.push( { elem: cur, handlers: handlers.slice( delegateCount ) } ); - } - - return handlerQueue; - }, - - addProp: function( name, hook ) { - Object.defineProperty( jQuery.Event.prototype, name, { - enumerable: true, - configurable: true, - - get: isFunction( hook ) ? - function() { - if ( this.originalEvent ) { - return hook( this.originalEvent ); - } - } : - function() { - if ( this.originalEvent ) { - return this.originalEvent[ name ]; - } - }, - - set: function( value ) { - Object.defineProperty( this, name, { - enumerable: true, - configurable: true, - writable: true, - value: value - } ); - } - } ); - }, - - fix: function( originalEvent ) { - return originalEvent[ jQuery.expando ] ? - originalEvent : - new jQuery.Event( originalEvent ); - }, - - special: { - load: { - - // Prevent triggered image.load events from bubbling to window.load - noBubble: true - }, - click: { - - // Utilize native event to ensure correct state for checkable inputs - setup: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Claim the first handler - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - // dataPriv.set( el, "click", ... ) - leverageNative( el, "click", true ); - } - - // Return false to allow normal processing in the caller - return false; - }, - trigger: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Force setup before triggering a click - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - leverageNative( el, "click" ); - } - - // Return non-false to allow normal event-path propagation - return true; - }, - - // For cross-browser consistency, suppress native .click() on links - // Also prevent it if we're currently inside a leveraged native-event stack - _default: function( event ) { - var target = event.target; - return rcheckableType.test( target.type ) && - target.click && nodeName( target, "input" ) && - dataPriv.get( target, "click" ) || - nodeName( target, "a" ); - } - }, - - beforeunload: { - postDispatch: function( event ) { - - // Support: Firefox 20+ - // Firefox doesn't alert if the returnValue field is not set. - if ( event.result !== undefined && event.originalEvent ) { - event.originalEvent.returnValue = event.result; - } - } - } - } -}; - -// Ensure the presence of an event listener that handles manually-triggered -// synthetic events by interrupting progress until reinvoked in response to -// *native* events that it fires directly, ensuring that state changes have -// already occurred before other listeners are invoked. -function leverageNative( el, type, isSetup ) { - - // Missing `isSetup` indicates a trigger call, which must force setup through jQuery.event.add - if ( !isSetup ) { - if ( dataPriv.get( el, type ) === undefined ) { - jQuery.event.add( el, type, returnTrue ); - } - return; - } - - // Register the controller as a special universal handler for all event namespaces - dataPriv.set( el, type, false ); - jQuery.event.add( el, type, { - namespace: false, - handler: function( event ) { - var result, - saved = dataPriv.get( this, type ); - - if ( ( event.isTrigger & 1 ) && this[ type ] ) { - - // Interrupt processing of the outer synthetic .trigger()ed event - if ( !saved ) { - - // Store arguments for use when handling the inner native event - // There will always be at least one argument (an event object), so this array - // will not be confused with a leftover capture object. - saved = slice.call( arguments ); - dataPriv.set( this, type, saved ); - - // Trigger the native event and capture its result - this[ type ](); - result = dataPriv.get( this, type ); - dataPriv.set( this, type, false ); - - if ( saved !== result ) { - - // Cancel the outer synthetic event - event.stopImmediatePropagation(); - event.preventDefault(); - - return result; - } - - // If this is an inner synthetic event for an event with a bubbling surrogate - // (focus or blur), assume that the surrogate already propagated from triggering - // the native event and prevent that from happening again here. - // This technically gets the ordering wrong w.r.t. to `.trigger()` (in which the - // bubbling surrogate propagates *after* the non-bubbling base), but that seems - // less bad than duplication. - } else if ( ( jQuery.event.special[ type ] || {} ).delegateType ) { - event.stopPropagation(); - } - - // If this is a native event triggered above, everything is now in order - // Fire an inner synthetic event with the original arguments - } else if ( saved ) { - - // ...and capture the result - dataPriv.set( this, type, jQuery.event.trigger( - saved[ 0 ], - saved.slice( 1 ), - this - ) ); - - // Abort handling of the native event by all jQuery handlers while allowing - // native handlers on the same element to run. On target, this is achieved - // by stopping immediate propagation just on the jQuery event. However, - // the native event is re-wrapped by a jQuery one on each level of the - // propagation so the only way to stop it for jQuery is to stop it for - // everyone via native `stopPropagation()`. This is not a problem for - // focus/blur which don't bubble, but it does also stop click on checkboxes - // and radios. We accept this limitation. - event.stopPropagation(); - event.isImmediatePropagationStopped = returnTrue; - } - } - } ); -} - -jQuery.removeEvent = function( elem, type, handle ) { - - // This "if" is needed for plain objects - if ( elem.removeEventListener ) { - elem.removeEventListener( type, handle ); - } -}; - -jQuery.Event = function( src, props ) { - - // Allow instantiation without the 'new' keyword - if ( !( this instanceof jQuery.Event ) ) { - return new jQuery.Event( src, props ); - } - - // Event object - if ( src && src.type ) { - this.originalEvent = src; - this.type = src.type; - - // Events bubbling up the document may have been marked as prevented - // by a handler lower down the tree; reflect the correct value. - this.isDefaultPrevented = src.defaultPrevented || - src.defaultPrevented === undefined && - - // Support: Android <=2.3 only - src.returnValue === false ? - returnTrue : - returnFalse; - - // Create target properties - // Support: Safari <=6 - 7 only - // Target should not be a text node (trac-504, trac-13143) - this.target = ( src.target && src.target.nodeType === 3 ) ? - src.target.parentNode : - src.target; - - this.currentTarget = src.currentTarget; - this.relatedTarget = src.relatedTarget; - - // Event type - } else { - this.type = src; - } - - // Put explicitly provided properties onto the event object - if ( props ) { - jQuery.extend( this, props ); - } - - // Create a timestamp if incoming event doesn't have one - this.timeStamp = src && src.timeStamp || Date.now(); - - // Mark it as fixed - this[ jQuery.expando ] = true; -}; - -// jQuery.Event is based on DOM3 Events as specified by the ECMAScript Language Binding -// https://www.w3.org/TR/2003/WD-DOM-Level-3-Events-20030331/ecma-script-binding.html -jQuery.Event.prototype = { - constructor: jQuery.Event, - isDefaultPrevented: returnFalse, - isPropagationStopped: returnFalse, - isImmediatePropagationStopped: returnFalse, - isSimulated: false, - - preventDefault: function() { - var e = this.originalEvent; - - this.isDefaultPrevented = returnTrue; - - if ( e && !this.isSimulated ) { - e.preventDefault(); - } - }, - stopPropagation: function() { - var e = this.originalEvent; - - this.isPropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopPropagation(); - } - }, - stopImmediatePropagation: function() { - var e = this.originalEvent; - - this.isImmediatePropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopImmediatePropagation(); - } - - this.stopPropagation(); - } -}; - -// Includes all common event props including KeyEvent and MouseEvent specific props -jQuery.each( { - altKey: true, - bubbles: true, - cancelable: true, - changedTouches: true, - ctrlKey: true, - detail: true, - eventPhase: true, - metaKey: true, - pageX: true, - pageY: true, - shiftKey: true, - view: true, - "char": true, - code: true, - charCode: true, - key: true, - keyCode: true, - button: true, - buttons: true, - clientX: true, - clientY: true, - offsetX: true, - offsetY: true, - pointerId: true, - pointerType: true, - screenX: true, - screenY: true, - targetTouches: true, - toElement: true, - touches: true, - which: true -}, jQuery.event.addProp ); - -jQuery.each( { focus: "focusin", blur: "focusout" }, function( type, delegateType ) { - - function focusMappedHandler( nativeEvent ) { - if ( document.documentMode ) { - - // Support: IE 11+ - // Attach a single focusin/focusout handler on the document while someone wants - // focus/blur. This is because the former are synchronous in IE while the latter - // are async. In other browsers, all those handlers are invoked synchronously. - - // `handle` from private data would already wrap the event, but we need - // to change the `type` here. - var handle = dataPriv.get( this, "handle" ), - event = jQuery.event.fix( nativeEvent ); - event.type = nativeEvent.type === "focusin" ? "focus" : "blur"; - event.isSimulated = true; - - // First, handle focusin/focusout - handle( nativeEvent ); - - // ...then, handle focus/blur - // - // focus/blur don't bubble while focusin/focusout do; simulate the former by only - // invoking the handler at the lower level. - if ( event.target === event.currentTarget ) { - - // The setup part calls `leverageNative`, which, in turn, calls - // `jQuery.event.add`, so event handle will already have been set - // by this point. - handle( event ); - } - } else { - - // For non-IE browsers, attach a single capturing handler on the document - // while someone wants focusin/focusout. - jQuery.event.simulate( delegateType, nativeEvent.target, - jQuery.event.fix( nativeEvent ) ); - } - } - - jQuery.event.special[ type ] = { - - // Utilize native event if possible so blur/focus sequence is correct - setup: function() { - - var attaches; - - // Claim the first handler - // dataPriv.set( this, "focus", ... ) - // dataPriv.set( this, "blur", ... ) - leverageNative( this, type, true ); - - if ( document.documentMode ) { - - // Support: IE 9 - 11+ - // We use the same native handler for focusin & focus (and focusout & blur) - // so we need to coordinate setup & teardown parts between those events. - // Use `delegateType` as the key as `type` is already used by `leverageNative`. - attaches = dataPriv.get( this, delegateType ); - if ( !attaches ) { - this.addEventListener( delegateType, focusMappedHandler ); - } - dataPriv.set( this, delegateType, ( attaches || 0 ) + 1 ); - } else { - - // Return false to allow normal processing in the caller - return false; - } - }, - trigger: function() { - - // Force setup before trigger - leverageNative( this, type ); - - // Return non-false to allow normal event-path propagation - return true; - }, - - teardown: function() { - var attaches; - - if ( document.documentMode ) { - attaches = dataPriv.get( this, delegateType ) - 1; - if ( !attaches ) { - this.removeEventListener( delegateType, focusMappedHandler ); - dataPriv.remove( this, delegateType ); - } else { - dataPriv.set( this, delegateType, attaches ); - } - } else { - - // Return false to indicate standard teardown should be applied - return false; - } - }, - - // Suppress native focus or blur if we're currently inside - // a leveraged native-event stack - _default: function( event ) { - return dataPriv.get( event.target, type ); - }, - - delegateType: delegateType - }; - - // Support: Firefox <=44 - // Firefox doesn't have focus(in | out) events - // Related ticket - https://bugzilla.mozilla.org/show_bug.cgi?id=687787 - // - // Support: Chrome <=48 - 49, Safari <=9.0 - 9.1 - // focus(in | out) events fire after focus & blur events, - // which is spec violation - http://www.w3.org/TR/DOM-Level-3-Events/#events-focusevent-event-order - // Related ticket - https://bugs.chromium.org/p/chromium/issues/detail?id=449857 - // - // Support: IE 9 - 11+ - // To preserve relative focusin/focus & focusout/blur event order guaranteed on the 3.x branch, - // attach a single handler for both events in IE. - jQuery.event.special[ delegateType ] = { - setup: function() { - - // Handle: regular nodes (via `this.ownerDocument`), window - // (via `this.document`) & document (via `this`). - var doc = this.ownerDocument || this.document || this, - dataHolder = document.documentMode ? this : doc, - attaches = dataPriv.get( dataHolder, delegateType ); - - // Support: IE 9 - 11+ - // We use the same native handler for focusin & focus (and focusout & blur) - // so we need to coordinate setup & teardown parts between those events. - // Use `delegateType` as the key as `type` is already used by `leverageNative`. - if ( !attaches ) { - if ( document.documentMode ) { - this.addEventListener( delegateType, focusMappedHandler ); - } else { - doc.addEventListener( type, focusMappedHandler, true ); - } - } - dataPriv.set( dataHolder, delegateType, ( attaches || 0 ) + 1 ); - }, - teardown: function() { - var doc = this.ownerDocument || this.document || this, - dataHolder = document.documentMode ? this : doc, - attaches = dataPriv.get( dataHolder, delegateType ) - 1; - - if ( !attaches ) { - if ( document.documentMode ) { - this.removeEventListener( delegateType, focusMappedHandler ); - } else { - doc.removeEventListener( type, focusMappedHandler, true ); - } - dataPriv.remove( dataHolder, delegateType ); - } else { - dataPriv.set( dataHolder, delegateType, attaches ); - } - } - }; -} ); - -// Create mouseenter/leave events using mouseover/out and event-time checks -// so that event delegation works in jQuery. -// Do the same for pointerenter/pointerleave and pointerover/pointerout -// -// Support: Safari 7 only -// Safari sends mouseenter too often; see: -// https://bugs.chromium.org/p/chromium/issues/detail?id=470258 -// for the description of the bug (it existed in older Chrome versions as well). -jQuery.each( { - mouseenter: "mouseover", - mouseleave: "mouseout", - pointerenter: "pointerover", - pointerleave: "pointerout" -}, function( orig, fix ) { - jQuery.event.special[ orig ] = { - delegateType: fix, - bindType: fix, - - handle: function( event ) { - var ret, - target = this, - related = event.relatedTarget, - handleObj = event.handleObj; - - // For mouseenter/leave call the handler if related is outside the target. - // NB: No relatedTarget if the mouse left/entered the browser window - if ( !related || ( related !== target && !jQuery.contains( target, related ) ) ) { - event.type = handleObj.origType; - ret = handleObj.handler.apply( this, arguments ); - event.type = fix; - } - return ret; - } - }; -} ); - -jQuery.fn.extend( { - - on: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn ); - }, - one: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn, 1 ); - }, - off: function( types, selector, fn ) { - var handleObj, type; - if ( types && types.preventDefault && types.handleObj ) { - - // ( event ) dispatched jQuery.Event - handleObj = types.handleObj; - jQuery( types.delegateTarget ).off( - handleObj.namespace ? - handleObj.origType + "." + handleObj.namespace : - handleObj.origType, - handleObj.selector, - handleObj.handler - ); - return this; - } - if ( typeof types === "object" ) { - - // ( types-object [, selector] ) - for ( type in types ) { - this.off( type, selector, types[ type ] ); - } - return this; - } - if ( selector === false || typeof selector === "function" ) { - - // ( types [, fn] ) - fn = selector; - selector = undefined; - } - if ( fn === false ) { - fn = returnFalse; - } - return this.each( function() { - jQuery.event.remove( this, types, fn, selector ); - } ); - } -} ); - - -var - - // Support: IE <=10 - 11, Edge 12 - 13 only - // In IE/Edge using regex groups here causes severe slowdowns. - // See https://connect.microsoft.com/IE/feedback/details/1736512/ - rnoInnerhtml = /\s*$/g; - -// Prefer a tbody over its parent table for containing new rows -function manipulationTarget( elem, content ) { - if ( nodeName( elem, "table" ) && - nodeName( content.nodeType !== 11 ? content : content.firstChild, "tr" ) ) { - - return jQuery( elem ).children( "tbody" )[ 0 ] || elem; - } - - return elem; -} - -// Replace/restore the type attribute of script elements for safe DOM manipulation -function disableScript( elem ) { - elem.type = ( elem.getAttribute( "type" ) !== null ) + "/" + elem.type; - return elem; -} -function restoreScript( elem ) { - if ( ( elem.type || "" ).slice( 0, 5 ) === "true/" ) { - elem.type = elem.type.slice( 5 ); - } else { - elem.removeAttribute( "type" ); - } - - return elem; -} - -function cloneCopyEvent( src, dest ) { - var i, l, type, pdataOld, udataOld, udataCur, events; - - if ( dest.nodeType !== 1 ) { - return; - } - - // 1. Copy private data: events, handlers, etc. - if ( dataPriv.hasData( src ) ) { - pdataOld = dataPriv.get( src ); - events = pdataOld.events; - - if ( events ) { - dataPriv.remove( dest, "handle events" ); - - for ( type in events ) { - for ( i = 0, l = events[ type ].length; i < l; i++ ) { - jQuery.event.add( dest, type, events[ type ][ i ] ); - } - } - } - } - - // 2. Copy user data - if ( dataUser.hasData( src ) ) { - udataOld = dataUser.access( src ); - udataCur = jQuery.extend( {}, udataOld ); - - dataUser.set( dest, udataCur ); - } -} - -// Fix IE bugs, see support tests -function fixInput( src, dest ) { - var nodeName = dest.nodeName.toLowerCase(); - - // Fails to persist the checked state of a cloned checkbox or radio button. - if ( nodeName === "input" && rcheckableType.test( src.type ) ) { - dest.checked = src.checked; - - // Fails to return the selected option to the default selected state when cloning options - } else if ( nodeName === "input" || nodeName === "textarea" ) { - dest.defaultValue = src.defaultValue; - } -} - -function domManip( collection, args, callback, ignored ) { - - // Flatten any nested arrays - args = flat( args ); - - var fragment, first, scripts, hasScripts, node, doc, - i = 0, - l = collection.length, - iNoClone = l - 1, - value = args[ 0 ], - valueIsFunction = isFunction( value ); - - // We can't cloneNode fragments that contain checked, in WebKit - if ( valueIsFunction || - ( l > 1 && typeof value === "string" && - !support.checkClone && rchecked.test( value ) ) ) { - return collection.each( function( index ) { - var self = collection.eq( index ); - if ( valueIsFunction ) { - args[ 0 ] = value.call( this, index, self.html() ); - } - domManip( self, args, callback, ignored ); - } ); - } - - if ( l ) { - fragment = buildFragment( args, collection[ 0 ].ownerDocument, false, collection, ignored ); - first = fragment.firstChild; - - if ( fragment.childNodes.length === 1 ) { - fragment = first; - } - - // Require either new content or an interest in ignored elements to invoke the callback - if ( first || ignored ) { - scripts = jQuery.map( getAll( fragment, "script" ), disableScript ); - hasScripts = scripts.length; - - // Use the original fragment for the last item - // instead of the first because it can end up - // being emptied incorrectly in certain situations (trac-8070). - for ( ; i < l; i++ ) { - node = fragment; - - if ( i !== iNoClone ) { - node = jQuery.clone( node, true, true ); - - // Keep references to cloned scripts for later restoration - if ( hasScripts ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( scripts, getAll( node, "script" ) ); - } - } - - callback.call( collection[ i ], node, i ); - } - - if ( hasScripts ) { - doc = scripts[ scripts.length - 1 ].ownerDocument; - - // Re-enable scripts - jQuery.map( scripts, restoreScript ); - - // Evaluate executable scripts on first document insertion - for ( i = 0; i < hasScripts; i++ ) { - node = scripts[ i ]; - if ( rscriptType.test( node.type || "" ) && - !dataPriv.access( node, "globalEval" ) && - jQuery.contains( doc, node ) ) { - - if ( node.src && ( node.type || "" ).toLowerCase() !== "module" ) { - - // Optional AJAX dependency, but won't run scripts if not present - if ( jQuery._evalUrl && !node.noModule ) { - jQuery._evalUrl( node.src, { - nonce: node.nonce || node.getAttribute( "nonce" ) - }, doc ); - } - } else { - - // Unwrap a CDATA section containing script contents. This shouldn't be - // needed as in XML documents they're already not visible when - // inspecting element contents and in HTML documents they have no - // meaning but we're preserving that logic for backwards compatibility. - // This will be removed completely in 4.0. See gh-4904. - DOMEval( node.textContent.replace( rcleanScript, "" ), node, doc ); - } - } - } - } - } - } - - return collection; -} - -function remove( elem, selector, keepData ) { - var node, - nodes = selector ? jQuery.filter( selector, elem ) : elem, - i = 0; - - for ( ; ( node = nodes[ i ] ) != null; i++ ) { - if ( !keepData && node.nodeType === 1 ) { - jQuery.cleanData( getAll( node ) ); - } - - if ( node.parentNode ) { - if ( keepData && isAttached( node ) ) { - setGlobalEval( getAll( node, "script" ) ); - } - node.parentNode.removeChild( node ); - } - } - - return elem; -} - -jQuery.extend( { - htmlPrefilter: function( html ) { - return html; - }, - - clone: function( elem, dataAndEvents, deepDataAndEvents ) { - var i, l, srcElements, destElements, - clone = elem.cloneNode( true ), - inPage = isAttached( elem ); - - // Fix IE cloning issues - if ( !support.noCloneChecked && ( elem.nodeType === 1 || elem.nodeType === 11 ) && - !jQuery.isXMLDoc( elem ) ) { - - // We eschew jQuery#find here for performance reasons: - // https://jsperf.com/getall-vs-sizzle/2 - destElements = getAll( clone ); - srcElements = getAll( elem ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - fixInput( srcElements[ i ], destElements[ i ] ); - } - } - - // Copy the events from the original to the clone - if ( dataAndEvents ) { - if ( deepDataAndEvents ) { - srcElements = srcElements || getAll( elem ); - destElements = destElements || getAll( clone ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - cloneCopyEvent( srcElements[ i ], destElements[ i ] ); - } - } else { - cloneCopyEvent( elem, clone ); - } - } - - // Preserve script evaluation history - destElements = getAll( clone, "script" ); - if ( destElements.length > 0 ) { - setGlobalEval( destElements, !inPage && getAll( elem, "script" ) ); - } - - // Return the cloned set - return clone; - }, - - cleanData: function( elems ) { - var data, elem, type, - special = jQuery.event.special, - i = 0; - - for ( ; ( elem = elems[ i ] ) !== undefined; i++ ) { - if ( acceptData( elem ) ) { - if ( ( data = elem[ dataPriv.expando ] ) ) { - if ( data.events ) { - for ( type in data.events ) { - if ( special[ type ] ) { - jQuery.event.remove( elem, type ); - - // This is a shortcut to avoid jQuery.event.remove's overhead - } else { - jQuery.removeEvent( elem, type, data.handle ); - } - } - } - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataPriv.expando ] = undefined; - } - if ( elem[ dataUser.expando ] ) { - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataUser.expando ] = undefined; - } - } - } - } -} ); - -jQuery.fn.extend( { - detach: function( selector ) { - return remove( this, selector, true ); - }, - - remove: function( selector ) { - return remove( this, selector ); - }, - - text: function( value ) { - return access( this, function( value ) { - return value === undefined ? - jQuery.text( this ) : - this.empty().each( function() { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - this.textContent = value; - } - } ); - }, null, value, arguments.length ); - }, - - append: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.appendChild( elem ); - } - } ); - }, - - prepend: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.insertBefore( elem, target.firstChild ); - } - } ); - }, - - before: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this ); - } - } ); - }, - - after: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this.nextSibling ); - } - } ); - }, - - empty: function() { - var elem, - i = 0; - - for ( ; ( elem = this[ i ] ) != null; i++ ) { - if ( elem.nodeType === 1 ) { - - // Prevent memory leaks - jQuery.cleanData( getAll( elem, false ) ); - - // Remove any remaining nodes - elem.textContent = ""; - } - } - - return this; - }, - - clone: function( dataAndEvents, deepDataAndEvents ) { - dataAndEvents = dataAndEvents == null ? false : dataAndEvents; - deepDataAndEvents = deepDataAndEvents == null ? dataAndEvents : deepDataAndEvents; - - return this.map( function() { - return jQuery.clone( this, dataAndEvents, deepDataAndEvents ); - } ); - }, - - html: function( value ) { - return access( this, function( value ) { - var elem = this[ 0 ] || {}, - i = 0, - l = this.length; - - if ( value === undefined && elem.nodeType === 1 ) { - return elem.innerHTML; - } - - // See if we can take a shortcut and just use innerHTML - if ( typeof value === "string" && !rnoInnerhtml.test( value ) && - !wrapMap[ ( rtagName.exec( value ) || [ "", "" ] )[ 1 ].toLowerCase() ] ) { - - value = jQuery.htmlPrefilter( value ); - - try { - for ( ; i < l; i++ ) { - elem = this[ i ] || {}; - - // Remove element nodes and prevent memory leaks - if ( elem.nodeType === 1 ) { - jQuery.cleanData( getAll( elem, false ) ); - elem.innerHTML = value; - } - } - - elem = 0; - - // If using innerHTML throws an exception, use the fallback method - } catch ( e ) {} - } - - if ( elem ) { - this.empty().append( value ); - } - }, null, value, arguments.length ); - }, - - replaceWith: function() { - var ignored = []; - - // Make the changes, replacing each non-ignored context element with the new content - return domManip( this, arguments, function( elem ) { - var parent = this.parentNode; - - if ( jQuery.inArray( this, ignored ) < 0 ) { - jQuery.cleanData( getAll( this ) ); - if ( parent ) { - parent.replaceChild( elem, this ); - } - } - - // Force callback invocation - }, ignored ); - } -} ); - -jQuery.each( { - appendTo: "append", - prependTo: "prepend", - insertBefore: "before", - insertAfter: "after", - replaceAll: "replaceWith" -}, function( name, original ) { - jQuery.fn[ name ] = function( selector ) { - var elems, - ret = [], - insert = jQuery( selector ), - last = insert.length - 1, - i = 0; - - for ( ; i <= last; i++ ) { - elems = i === last ? this : this.clone( true ); - jQuery( insert[ i ] )[ original ]( elems ); - - // Support: Android <=4.0 only, PhantomJS 1 only - // .get() because push.apply(_, arraylike) throws on ancient WebKit - push.apply( ret, elems.get() ); - } - - return this.pushStack( ret ); - }; -} ); -var rnumnonpx = new RegExp( "^(" + pnum + ")(?!px)[a-z%]+$", "i" ); - -var rcustomProp = /^--/; - - -var getStyles = function( elem ) { - - // Support: IE <=11 only, Firefox <=30 (trac-15098, trac-14150) - // IE throws on elements created in popups - // FF meanwhile throws on frame elements through "defaultView.getComputedStyle" - var view = elem.ownerDocument.defaultView; - - if ( !view || !view.opener ) { - view = window; - } - - return view.getComputedStyle( elem ); - }; - -var swap = function( elem, options, callback ) { - var ret, name, - old = {}; - - // Remember the old values, and insert the new ones - for ( name in options ) { - old[ name ] = elem.style[ name ]; - elem.style[ name ] = options[ name ]; - } - - ret = callback.call( elem ); - - // Revert the old values - for ( name in options ) { - elem.style[ name ] = old[ name ]; - } - - return ret; -}; - - -var rboxStyle = new RegExp( cssExpand.join( "|" ), "i" ); - - - -( function() { - - // Executing both pixelPosition & boxSizingReliable tests require only one layout - // so they're executed at the same time to save the second computation. - function computeStyleTests() { - - // This is a singleton, we need to execute it only once - if ( !div ) { - return; - } - - container.style.cssText = "position:absolute;left:-11111px;width:60px;" + - "margin-top:1px;padding:0;border:0"; - div.style.cssText = - "position:relative;display:block;box-sizing:border-box;overflow:scroll;" + - "margin:auto;border:1px;padding:1px;" + - "width:60%;top:1%"; - documentElement.appendChild( container ).appendChild( div ); - - var divStyle = window.getComputedStyle( div ); - pixelPositionVal = divStyle.top !== "1%"; - - // Support: Android 4.0 - 4.3 only, Firefox <=3 - 44 - reliableMarginLeftVal = roundPixelMeasures( divStyle.marginLeft ) === 12; - - // Support: Android 4.0 - 4.3 only, Safari <=9.1 - 10.1, iOS <=7.0 - 9.3 - // Some styles come back with percentage values, even though they shouldn't - div.style.right = "60%"; - pixelBoxStylesVal = roundPixelMeasures( divStyle.right ) === 36; - - // Support: IE 9 - 11 only - // Detect misreporting of content dimensions for box-sizing:border-box elements - boxSizingReliableVal = roundPixelMeasures( divStyle.width ) === 36; - - // Support: IE 9 only - // Detect overflow:scroll screwiness (gh-3699) - // Support: Chrome <=64 - // Don't get tricked when zoom affects offsetWidth (gh-4029) - div.style.position = "absolute"; - scrollboxSizeVal = roundPixelMeasures( div.offsetWidth / 3 ) === 12; - - documentElement.removeChild( container ); - - // Nullify the div so it wouldn't be stored in the memory and - // it will also be a sign that checks already performed - div = null; - } - - function roundPixelMeasures( measure ) { - return Math.round( parseFloat( measure ) ); - } - - var pixelPositionVal, boxSizingReliableVal, scrollboxSizeVal, pixelBoxStylesVal, - reliableTrDimensionsVal, reliableMarginLeftVal, - container = document.createElement( "div" ), - div = document.createElement( "div" ); - - // Finish early in limited (non-browser) environments - if ( !div.style ) { - return; - } - - // Support: IE <=9 - 11 only - // Style of cloned element affects source element cloned (trac-8908) - div.style.backgroundClip = "content-box"; - div.cloneNode( true ).style.backgroundClip = ""; - support.clearCloneStyle = div.style.backgroundClip === "content-box"; - - jQuery.extend( support, { - boxSizingReliable: function() { - computeStyleTests(); - return boxSizingReliableVal; - }, - pixelBoxStyles: function() { - computeStyleTests(); - return pixelBoxStylesVal; - }, - pixelPosition: function() { - computeStyleTests(); - return pixelPositionVal; - }, - reliableMarginLeft: function() { - computeStyleTests(); - return reliableMarginLeftVal; - }, - scrollboxSize: function() { - computeStyleTests(); - return scrollboxSizeVal; - }, - - // Support: IE 9 - 11+, Edge 15 - 18+ - // IE/Edge misreport `getComputedStyle` of table rows with width/height - // set in CSS while `offset*` properties report correct values. - // Behavior in IE 9 is more subtle than in newer versions & it passes - // some versions of this test; make sure not to make it pass there! - // - // Support: Firefox 70+ - // Only Firefox includes border widths - // in computed dimensions. (gh-4529) - reliableTrDimensions: function() { - var table, tr, trChild, trStyle; - if ( reliableTrDimensionsVal == null ) { - table = document.createElement( "table" ); - tr = document.createElement( "tr" ); - trChild = document.createElement( "div" ); - - table.style.cssText = "position:absolute;left:-11111px;border-collapse:separate"; - tr.style.cssText = "box-sizing:content-box;border:1px solid"; - - // Support: Chrome 86+ - // Height set through cssText does not get applied. - // Computed height then comes back as 0. - tr.style.height = "1px"; - trChild.style.height = "9px"; - - // Support: Android 8 Chrome 86+ - // In our bodyBackground.html iframe, - // display for all div elements is set to "inline", - // which causes a problem only in Android 8 Chrome 86. - // Ensuring the div is `display: block` - // gets around this issue. - trChild.style.display = "block"; - - documentElement - .appendChild( table ) - .appendChild( tr ) - .appendChild( trChild ); - - trStyle = window.getComputedStyle( tr ); - reliableTrDimensionsVal = ( parseInt( trStyle.height, 10 ) + - parseInt( trStyle.borderTopWidth, 10 ) + - parseInt( trStyle.borderBottomWidth, 10 ) ) === tr.offsetHeight; - - documentElement.removeChild( table ); - } - return reliableTrDimensionsVal; - } - } ); -} )(); - - -function curCSS( elem, name, computed ) { - var width, minWidth, maxWidth, ret, - isCustomProp = rcustomProp.test( name ), - - // Support: Firefox 51+ - // Retrieving style before computed somehow - // fixes an issue with getting wrong values - // on detached elements - style = elem.style; - - computed = computed || getStyles( elem ); - - // getPropertyValue is needed for: - // .css('filter') (IE 9 only, trac-12537) - // .css('--customProperty) (gh-3144) - if ( computed ) { - - // Support: IE <=9 - 11+ - // IE only supports `"float"` in `getPropertyValue`; in computed styles - // it's only available as `"cssFloat"`. We no longer modify properties - // sent to `.css()` apart from camelCasing, so we need to check both. - // Normally, this would create difference in behavior: if - // `getPropertyValue` returns an empty string, the value returned - // by `.css()` would be `undefined`. This is usually the case for - // disconnected elements. However, in IE even disconnected elements - // with no styles return `"none"` for `getPropertyValue( "float" )` - ret = computed.getPropertyValue( name ) || computed[ name ]; - - if ( isCustomProp && ret ) { - - // Support: Firefox 105+, Chrome <=105+ - // Spec requires trimming whitespace for custom properties (gh-4926). - // Firefox only trims leading whitespace. Chrome just collapses - // both leading & trailing whitespace to a single space. - // - // Fall back to `undefined` if empty string returned. - // This collapses a missing definition with property defined - // and set to an empty string but there's no standard API - // allowing us to differentiate them without a performance penalty - // and returning `undefined` aligns with older jQuery. - // - // rtrimCSS treats U+000D CARRIAGE RETURN and U+000C FORM FEED - // as whitespace while CSS does not, but this is not a problem - // because CSS preprocessing replaces them with U+000A LINE FEED - // (which *is* CSS whitespace) - // https://www.w3.org/TR/css-syntax-3/#input-preprocessing - ret = ret.replace( rtrimCSS, "$1" ) || undefined; - } - - if ( ret === "" && !isAttached( elem ) ) { - ret = jQuery.style( elem, name ); - } - - // A tribute to the "awesome hack by Dean Edwards" - // Android Browser returns percentage for some values, - // but width seems to be reliably pixels. - // This is against the CSSOM draft spec: - // https://drafts.csswg.org/cssom/#resolved-values - if ( !support.pixelBoxStyles() && rnumnonpx.test( ret ) && rboxStyle.test( name ) ) { - - // Remember the original values - width = style.width; - minWidth = style.minWidth; - maxWidth = style.maxWidth; - - // Put in the new values to get a computed value out - style.minWidth = style.maxWidth = style.width = ret; - ret = computed.width; - - // Revert the changed values - style.width = width; - style.minWidth = minWidth; - style.maxWidth = maxWidth; - } - } - - return ret !== undefined ? - - // Support: IE <=9 - 11 only - // IE returns zIndex value as an integer. - ret + "" : - ret; -} - - -function addGetHookIf( conditionFn, hookFn ) { - - // Define the hook, we'll check on the first run if it's really needed. - return { - get: function() { - if ( conditionFn() ) { - - // Hook not needed (or it's not possible to use it due - // to missing dependency), remove it. - delete this.get; - return; - } - - // Hook needed; redefine it so that the support test is not executed again. - return ( this.get = hookFn ).apply( this, arguments ); - } - }; -} - - -var cssPrefixes = [ "Webkit", "Moz", "ms" ], - emptyStyle = document.createElement( "div" ).style, - vendorProps = {}; - -// Return a vendor-prefixed property or undefined -function vendorPropName( name ) { - - // Check for vendor prefixed names - var capName = name[ 0 ].toUpperCase() + name.slice( 1 ), - i = cssPrefixes.length; - - while ( i-- ) { - name = cssPrefixes[ i ] + capName; - if ( name in emptyStyle ) { - return name; - } - } -} - -// Return a potentially-mapped jQuery.cssProps or vendor prefixed property -function finalPropName( name ) { - var final = jQuery.cssProps[ name ] || vendorProps[ name ]; - - if ( final ) { - return final; - } - if ( name in emptyStyle ) { - return name; - } - return vendorProps[ name ] = vendorPropName( name ) || name; -} - - -var - - // Swappable if display is none or starts with table - // except "table", "table-cell", or "table-caption" - // See here for display values: https://developer.mozilla.org/en-US/docs/CSS/display - rdisplayswap = /^(none|table(?!-c[ea]).+)/, - cssShow = { position: "absolute", visibility: "hidden", display: "block" }, - cssNormalTransform = { - letterSpacing: "0", - fontWeight: "400" - }; - -function setPositiveNumber( _elem, value, subtract ) { - - // Any relative (+/-) values have already been - // normalized at this point - var matches = rcssNum.exec( value ); - return matches ? - - // Guard against undefined "subtract", e.g., when used as in cssHooks - Math.max( 0, matches[ 2 ] - ( subtract || 0 ) ) + ( matches[ 3 ] || "px" ) : - value; -} - -function boxModelAdjustment( elem, dimension, box, isBorderBox, styles, computedVal ) { - var i = dimension === "width" ? 1 : 0, - extra = 0, - delta = 0, - marginDelta = 0; - - // Adjustment may not be necessary - if ( box === ( isBorderBox ? "border" : "content" ) ) { - return 0; - } - - for ( ; i < 4; i += 2 ) { - - // Both box models exclude margin - // Count margin delta separately to only add it after scroll gutter adjustment. - // This is needed to make negative margins work with `outerHeight( true )` (gh-3982). - if ( box === "margin" ) { - marginDelta += jQuery.css( elem, box + cssExpand[ i ], true, styles ); - } - - // If we get here with a content-box, we're seeking "padding" or "border" or "margin" - if ( !isBorderBox ) { - - // Add padding - delta += jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - - // For "border" or "margin", add border - if ( box !== "padding" ) { - delta += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - - // But still keep track of it otherwise - } else { - extra += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - - // If we get here with a border-box (content + padding + border), we're seeking "content" or - // "padding" or "margin" - } else { - - // For "content", subtract padding - if ( box === "content" ) { - delta -= jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - } - - // For "content" or "padding", subtract border - if ( box !== "margin" ) { - delta -= jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - } - } - - // Account for positive content-box scroll gutter when requested by providing computedVal - if ( !isBorderBox && computedVal >= 0 ) { - - // offsetWidth/offsetHeight is a rounded sum of content, padding, scroll gutter, and border - // Assuming integer scroll gutter, subtract the rest and round down - delta += Math.max( 0, Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - computedVal - - delta - - extra - - 0.5 - - // If offsetWidth/offsetHeight is unknown, then we can't determine content-box scroll gutter - // Use an explicit zero to avoid NaN (gh-3964) - ) ) || 0; - } - - return delta + marginDelta; -} - -function getWidthOrHeight( elem, dimension, extra ) { - - // Start with computed style - var styles = getStyles( elem ), - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-4322). - // Fake content-box until we know it's needed to know the true value. - boxSizingNeeded = !support.boxSizingReliable() || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - valueIsBorderBox = isBorderBox, - - val = curCSS( elem, dimension, styles ), - offsetProp = "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ); - - // Support: Firefox <=54 - // Return a confounding non-pixel value or feign ignorance, as appropriate. - if ( rnumnonpx.test( val ) ) { - if ( !extra ) { - return val; - } - val = "auto"; - } - - - // Support: IE 9 - 11 only - // Use offsetWidth/offsetHeight for when box sizing is unreliable. - // In those cases, the computed value can be trusted to be border-box. - if ( ( !support.boxSizingReliable() && isBorderBox || - - // Support: IE 10 - 11+, Edge 15 - 18+ - // IE/Edge misreport `getComputedStyle` of table rows with width/height - // set in CSS while `offset*` properties report correct values. - // Interestingly, in some cases IE 9 doesn't suffer from this issue. - !support.reliableTrDimensions() && nodeName( elem, "tr" ) || - - // Fall back to offsetWidth/offsetHeight when value is "auto" - // This happens for inline elements with no explicit setting (gh-3571) - val === "auto" || - - // Support: Android <=4.1 - 4.3 only - // Also use offsetWidth/offsetHeight for misreported inline dimensions (gh-3602) - !parseFloat( val ) && jQuery.css( elem, "display", false, styles ) === "inline" ) && - - // Make sure the element is visible & connected - elem.getClientRects().length ) { - - isBorderBox = jQuery.css( elem, "boxSizing", false, styles ) === "border-box"; - - // Where available, offsetWidth/offsetHeight approximate border box dimensions. - // Where not available (e.g., SVG), assume unreliable box-sizing and interpret the - // retrieved value as a content box dimension. - valueIsBorderBox = offsetProp in elem; - if ( valueIsBorderBox ) { - val = elem[ offsetProp ]; - } - } - - // Normalize "" and auto - val = parseFloat( val ) || 0; - - // Adjust for the element's box model - return ( val + - boxModelAdjustment( - elem, - dimension, - extra || ( isBorderBox ? "border" : "content" ), - valueIsBorderBox, - styles, - - // Provide the current computed size to request scroll gutter calculation (gh-3589) - val - ) - ) + "px"; -} - -jQuery.extend( { - - // Add in style property hooks for overriding the default - // behavior of getting and setting a style property - cssHooks: { - opacity: { - get: function( elem, computed ) { - if ( computed ) { - - // We should always get a number back from opacity - var ret = curCSS( elem, "opacity" ); - return ret === "" ? "1" : ret; - } - } - } - }, - - // Don't automatically add "px" to these possibly-unitless properties - cssNumber: { - animationIterationCount: true, - aspectRatio: true, - borderImageSlice: true, - columnCount: true, - flexGrow: true, - flexShrink: true, - fontWeight: true, - gridArea: true, - gridColumn: true, - gridColumnEnd: true, - gridColumnStart: true, - gridRow: true, - gridRowEnd: true, - gridRowStart: true, - lineHeight: true, - opacity: true, - order: true, - orphans: true, - scale: true, - widows: true, - zIndex: true, - zoom: true, - - // SVG-related - fillOpacity: true, - floodOpacity: true, - stopOpacity: true, - strokeMiterlimit: true, - strokeOpacity: true - }, - - // Add in properties whose names you wish to fix before - // setting or getting the value - cssProps: {}, - - // Get and set the style property on a DOM Node - style: function( elem, name, value, extra ) { - - // Don't set styles on text and comment nodes - if ( !elem || elem.nodeType === 3 || elem.nodeType === 8 || !elem.style ) { - return; - } - - // Make sure that we're working with the right name - var ret, type, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ), - style = elem.style; - - // Make sure that we're working with the right name. We don't - // want to query the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Gets hook for the prefixed version, then unprefixed version - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // Check if we're setting a value - if ( value !== undefined ) { - type = typeof value; - - // Convert "+=" or "-=" to relative numbers (trac-7345) - if ( type === "string" && ( ret = rcssNum.exec( value ) ) && ret[ 1 ] ) { - value = adjustCSS( elem, name, ret ); - - // Fixes bug trac-9237 - type = "number"; - } - - // Make sure that null and NaN values aren't set (trac-7116) - if ( value == null || value !== value ) { - return; - } - - // If a number was passed in, add the unit (except for certain CSS properties) - // The isCustomProp check can be removed in jQuery 4.0 when we only auto-append - // "px" to a few hardcoded values. - if ( type === "number" && !isCustomProp ) { - value += ret && ret[ 3 ] || ( jQuery.cssNumber[ origName ] ? "" : "px" ); - } - - // background-* props affect original clone's values - if ( !support.clearCloneStyle && value === "" && name.indexOf( "background" ) === 0 ) { - style[ name ] = "inherit"; - } - - // If a hook was provided, use that value, otherwise just set the specified value - if ( !hooks || !( "set" in hooks ) || - ( value = hooks.set( elem, value, extra ) ) !== undefined ) { - - if ( isCustomProp ) { - style.setProperty( name, value ); - } else { - style[ name ] = value; - } - } - - } else { - - // If a hook was provided get the non-computed value from there - if ( hooks && "get" in hooks && - ( ret = hooks.get( elem, false, extra ) ) !== undefined ) { - - return ret; - } - - // Otherwise just get the value from the style object - return style[ name ]; - } - }, - - css: function( elem, name, extra, styles ) { - var val, num, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ); - - // Make sure that we're working with the right name. We don't - // want to modify the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Try prefixed name followed by the unprefixed name - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // If a hook was provided get the computed value from there - if ( hooks && "get" in hooks ) { - val = hooks.get( elem, true, extra ); - } - - // Otherwise, if a way to get the computed value exists, use that - if ( val === undefined ) { - val = curCSS( elem, name, styles ); - } - - // Convert "normal" to computed value - if ( val === "normal" && name in cssNormalTransform ) { - val = cssNormalTransform[ name ]; - } - - // Make numeric if forced or a qualifier was provided and val looks numeric - if ( extra === "" || extra ) { - num = parseFloat( val ); - return extra === true || isFinite( num ) ? num || 0 : val; - } - - return val; - } -} ); - -jQuery.each( [ "height", "width" ], function( _i, dimension ) { - jQuery.cssHooks[ dimension ] = { - get: function( elem, computed, extra ) { - if ( computed ) { - - // Certain elements can have dimension info if we invisibly show them - // but it must have a current display style that would benefit - return rdisplayswap.test( jQuery.css( elem, "display" ) ) && - - // Support: Safari 8+ - // Table columns in Safari have non-zero offsetWidth & zero - // getBoundingClientRect().width unless display is changed. - // Support: IE <=11 only - // Running getBoundingClientRect on a disconnected node - // in IE throws an error. - ( !elem.getClientRects().length || !elem.getBoundingClientRect().width ) ? - swap( elem, cssShow, function() { - return getWidthOrHeight( elem, dimension, extra ); - } ) : - getWidthOrHeight( elem, dimension, extra ); - } - }, - - set: function( elem, value, extra ) { - var matches, - styles = getStyles( elem ), - - // Only read styles.position if the test has a chance to fail - // to avoid forcing a reflow. - scrollboxSizeBuggy = !support.scrollboxSize() && - styles.position === "absolute", - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-3991) - boxSizingNeeded = scrollboxSizeBuggy || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - subtract = extra ? - boxModelAdjustment( - elem, - dimension, - extra, - isBorderBox, - styles - ) : - 0; - - // Account for unreliable border-box dimensions by comparing offset* to computed and - // faking a content-box to get border and padding (gh-3699) - if ( isBorderBox && scrollboxSizeBuggy ) { - subtract -= Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - parseFloat( styles[ dimension ] ) - - boxModelAdjustment( elem, dimension, "border", false, styles ) - - 0.5 - ); - } - - // Convert to pixels if value adjustment is needed - if ( subtract && ( matches = rcssNum.exec( value ) ) && - ( matches[ 3 ] || "px" ) !== "px" ) { - - elem.style[ dimension ] = value; - value = jQuery.css( elem, dimension ); - } - - return setPositiveNumber( elem, value, subtract ); - } - }; -} ); - -jQuery.cssHooks.marginLeft = addGetHookIf( support.reliableMarginLeft, - function( elem, computed ) { - if ( computed ) { - return ( parseFloat( curCSS( elem, "marginLeft" ) ) || - elem.getBoundingClientRect().left - - swap( elem, { marginLeft: 0 }, function() { - return elem.getBoundingClientRect().left; - } ) - ) + "px"; - } - } -); - -// These hooks are used by animate to expand properties -jQuery.each( { - margin: "", - padding: "", - border: "Width" -}, function( prefix, suffix ) { - jQuery.cssHooks[ prefix + suffix ] = { - expand: function( value ) { - var i = 0, - expanded = {}, - - // Assumes a single number if not a string - parts = typeof value === "string" ? value.split( " " ) : [ value ]; - - for ( ; i < 4; i++ ) { - expanded[ prefix + cssExpand[ i ] + suffix ] = - parts[ i ] || parts[ i - 2 ] || parts[ 0 ]; - } - - return expanded; - } - }; - - if ( prefix !== "margin" ) { - jQuery.cssHooks[ prefix + suffix ].set = setPositiveNumber; - } -} ); - -jQuery.fn.extend( { - css: function( name, value ) { - return access( this, function( elem, name, value ) { - var styles, len, - map = {}, - i = 0; - - if ( Array.isArray( name ) ) { - styles = getStyles( elem ); - len = name.length; - - for ( ; i < len; i++ ) { - map[ name[ i ] ] = jQuery.css( elem, name[ i ], false, styles ); - } - - return map; - } - - return value !== undefined ? - jQuery.style( elem, name, value ) : - jQuery.css( elem, name ); - }, name, value, arguments.length > 1 ); - } -} ); - - -function Tween( elem, options, prop, end, easing ) { - return new Tween.prototype.init( elem, options, prop, end, easing ); -} -jQuery.Tween = Tween; - -Tween.prototype = { - constructor: Tween, - init: function( elem, options, prop, end, easing, unit ) { - this.elem = elem; - this.prop = prop; - this.easing = easing || jQuery.easing._default; - this.options = options; - this.start = this.now = this.cur(); - this.end = end; - this.unit = unit || ( jQuery.cssNumber[ prop ] ? "" : "px" ); - }, - cur: function() { - var hooks = Tween.propHooks[ this.prop ]; - - return hooks && hooks.get ? - hooks.get( this ) : - Tween.propHooks._default.get( this ); - }, - run: function( percent ) { - var eased, - hooks = Tween.propHooks[ this.prop ]; - - if ( this.options.duration ) { - this.pos = eased = jQuery.easing[ this.easing ]( - percent, this.options.duration * percent, 0, 1, this.options.duration - ); - } else { - this.pos = eased = percent; - } - this.now = ( this.end - this.start ) * eased + this.start; - - if ( this.options.step ) { - this.options.step.call( this.elem, this.now, this ); - } - - if ( hooks && hooks.set ) { - hooks.set( this ); - } else { - Tween.propHooks._default.set( this ); - } - return this; - } -}; - -Tween.prototype.init.prototype = Tween.prototype; - -Tween.propHooks = { - _default: { - get: function( tween ) { - var result; - - // Use a property on the element directly when it is not a DOM element, - // or when there is no matching style property that exists. - if ( tween.elem.nodeType !== 1 || - tween.elem[ tween.prop ] != null && tween.elem.style[ tween.prop ] == null ) { - return tween.elem[ tween.prop ]; - } - - // Passing an empty string as a 3rd parameter to .css will automatically - // attempt a parseFloat and fallback to a string if the parse fails. - // Simple values such as "10px" are parsed to Float; - // complex values such as "rotate(1rad)" are returned as-is. - result = jQuery.css( tween.elem, tween.prop, "" ); - - // Empty strings, null, undefined and "auto" are converted to 0. - return !result || result === "auto" ? 0 : result; - }, - set: function( tween ) { - - // Use step hook for back compat. - // Use cssHook if its there. - // Use .style if available and use plain properties where available. - if ( jQuery.fx.step[ tween.prop ] ) { - jQuery.fx.step[ tween.prop ]( tween ); - } else if ( tween.elem.nodeType === 1 && ( - jQuery.cssHooks[ tween.prop ] || - tween.elem.style[ finalPropName( tween.prop ) ] != null ) ) { - jQuery.style( tween.elem, tween.prop, tween.now + tween.unit ); - } else { - tween.elem[ tween.prop ] = tween.now; - } - } - } -}; - -// Support: IE <=9 only -// Panic based approach to setting things on disconnected nodes -Tween.propHooks.scrollTop = Tween.propHooks.scrollLeft = { - set: function( tween ) { - if ( tween.elem.nodeType && tween.elem.parentNode ) { - tween.elem[ tween.prop ] = tween.now; - } - } -}; - -jQuery.easing = { - linear: function( p ) { - return p; - }, - swing: function( p ) { - return 0.5 - Math.cos( p * Math.PI ) / 2; - }, - _default: "swing" -}; - -jQuery.fx = Tween.prototype.init; - -// Back compat <1.8 extension point -jQuery.fx.step = {}; - - - - -var - fxNow, inProgress, - rfxtypes = /^(?:toggle|show|hide)$/, - rrun = /queueHooks$/; - -function schedule() { - if ( inProgress ) { - if ( document.hidden === false && window.requestAnimationFrame ) { - window.requestAnimationFrame( schedule ); - } else { - window.setTimeout( schedule, jQuery.fx.interval ); - } - - jQuery.fx.tick(); - } -} - -// Animations created synchronously will run synchronously -function createFxNow() { - window.setTimeout( function() { - fxNow = undefined; - } ); - return ( fxNow = Date.now() ); -} - -// Generate parameters to create a standard animation -function genFx( type, includeWidth ) { - var which, - i = 0, - attrs = { height: type }; - - // If we include width, step value is 1 to do all cssExpand values, - // otherwise step value is 2 to skip over Left and Right - includeWidth = includeWidth ? 1 : 0; - for ( ; i < 4; i += 2 - includeWidth ) { - which = cssExpand[ i ]; - attrs[ "margin" + which ] = attrs[ "padding" + which ] = type; - } - - if ( includeWidth ) { - attrs.opacity = attrs.width = type; - } - - return attrs; -} - -function createTween( value, prop, animation ) { - var tween, - collection = ( Animation.tweeners[ prop ] || [] ).concat( Animation.tweeners[ "*" ] ), - index = 0, - length = collection.length; - for ( ; index < length; index++ ) { - if ( ( tween = collection[ index ].call( animation, prop, value ) ) ) { - - // We're done with this property - return tween; - } - } -} - -function defaultPrefilter( elem, props, opts ) { - var prop, value, toggle, hooks, oldfire, propTween, restoreDisplay, display, - isBox = "width" in props || "height" in props, - anim = this, - orig = {}, - style = elem.style, - hidden = elem.nodeType && isHiddenWithinTree( elem ), - dataShow = dataPriv.get( elem, "fxshow" ); - - // Queue-skipping animations hijack the fx hooks - if ( !opts.queue ) { - hooks = jQuery._queueHooks( elem, "fx" ); - if ( hooks.unqueued == null ) { - hooks.unqueued = 0; - oldfire = hooks.empty.fire; - hooks.empty.fire = function() { - if ( !hooks.unqueued ) { - oldfire(); - } - }; - } - hooks.unqueued++; - - anim.always( function() { - - // Ensure the complete handler is called before this completes - anim.always( function() { - hooks.unqueued--; - if ( !jQuery.queue( elem, "fx" ).length ) { - hooks.empty.fire(); - } - } ); - } ); - } - - // Detect show/hide animations - for ( prop in props ) { - value = props[ prop ]; - if ( rfxtypes.test( value ) ) { - delete props[ prop ]; - toggle = toggle || value === "toggle"; - if ( value === ( hidden ? "hide" : "show" ) ) { - - // Pretend to be hidden if this is a "show" and - // there is still data from a stopped show/hide - if ( value === "show" && dataShow && dataShow[ prop ] !== undefined ) { - hidden = true; - - // Ignore all other no-op show/hide data - } else { - continue; - } - } - orig[ prop ] = dataShow && dataShow[ prop ] || jQuery.style( elem, prop ); - } - } - - // Bail out if this is a no-op like .hide().hide() - propTween = !jQuery.isEmptyObject( props ); - if ( !propTween && jQuery.isEmptyObject( orig ) ) { - return; - } - - // Restrict "overflow" and "display" styles during box animations - if ( isBox && elem.nodeType === 1 ) { - - // Support: IE <=9 - 11, Edge 12 - 15 - // Record all 3 overflow attributes because IE does not infer the shorthand - // from identically-valued overflowX and overflowY and Edge just mirrors - // the overflowX value there. - opts.overflow = [ style.overflow, style.overflowX, style.overflowY ]; - - // Identify a display type, preferring old show/hide data over the CSS cascade - restoreDisplay = dataShow && dataShow.display; - if ( restoreDisplay == null ) { - restoreDisplay = dataPriv.get( elem, "display" ); - } - display = jQuery.css( elem, "display" ); - if ( display === "none" ) { - if ( restoreDisplay ) { - display = restoreDisplay; - } else { - - // Get nonempty value(s) by temporarily forcing visibility - showHide( [ elem ], true ); - restoreDisplay = elem.style.display || restoreDisplay; - display = jQuery.css( elem, "display" ); - showHide( [ elem ] ); - } - } - - // Animate inline elements as inline-block - if ( display === "inline" || display === "inline-block" && restoreDisplay != null ) { - if ( jQuery.css( elem, "float" ) === "none" ) { - - // Restore the original display value at the end of pure show/hide animations - if ( !propTween ) { - anim.done( function() { - style.display = restoreDisplay; - } ); - if ( restoreDisplay == null ) { - display = style.display; - restoreDisplay = display === "none" ? "" : display; - } - } - style.display = "inline-block"; - } - } - } - - if ( opts.overflow ) { - style.overflow = "hidden"; - anim.always( function() { - style.overflow = opts.overflow[ 0 ]; - style.overflowX = opts.overflow[ 1 ]; - style.overflowY = opts.overflow[ 2 ]; - } ); - } - - // Implement show/hide animations - propTween = false; - for ( prop in orig ) { - - // General show/hide setup for this element animation - if ( !propTween ) { - if ( dataShow ) { - if ( "hidden" in dataShow ) { - hidden = dataShow.hidden; - } - } else { - dataShow = dataPriv.access( elem, "fxshow", { display: restoreDisplay } ); - } - - // Store hidden/visible for toggle so `.stop().toggle()` "reverses" - if ( toggle ) { - dataShow.hidden = !hidden; - } - - // Show elements before animating them - if ( hidden ) { - showHide( [ elem ], true ); - } - - /* eslint-disable no-loop-func */ - - anim.done( function() { - - /* eslint-enable no-loop-func */ - - // The final step of a "hide" animation is actually hiding the element - if ( !hidden ) { - showHide( [ elem ] ); - } - dataPriv.remove( elem, "fxshow" ); - for ( prop in orig ) { - jQuery.style( elem, prop, orig[ prop ] ); - } - } ); - } - - // Per-property setup - propTween = createTween( hidden ? dataShow[ prop ] : 0, prop, anim ); - if ( !( prop in dataShow ) ) { - dataShow[ prop ] = propTween.start; - if ( hidden ) { - propTween.end = propTween.start; - propTween.start = 0; - } - } - } -} - -function propFilter( props, specialEasing ) { - var index, name, easing, value, hooks; - - // camelCase, specialEasing and expand cssHook pass - for ( index in props ) { - name = camelCase( index ); - easing = specialEasing[ name ]; - value = props[ index ]; - if ( Array.isArray( value ) ) { - easing = value[ 1 ]; - value = props[ index ] = value[ 0 ]; - } - - if ( index !== name ) { - props[ name ] = value; - delete props[ index ]; - } - - hooks = jQuery.cssHooks[ name ]; - if ( hooks && "expand" in hooks ) { - value = hooks.expand( value ); - delete props[ name ]; - - // Not quite $.extend, this won't overwrite existing keys. - // Reusing 'index' because we have the correct "name" - for ( index in value ) { - if ( !( index in props ) ) { - props[ index ] = value[ index ]; - specialEasing[ index ] = easing; - } - } - } else { - specialEasing[ name ] = easing; - } - } -} - -function Animation( elem, properties, options ) { - var result, - stopped, - index = 0, - length = Animation.prefilters.length, - deferred = jQuery.Deferred().always( function() { - - // Don't match elem in the :animated selector - delete tick.elem; - } ), - tick = function() { - if ( stopped ) { - return false; - } - var currentTime = fxNow || createFxNow(), - remaining = Math.max( 0, animation.startTime + animation.duration - currentTime ), - - // Support: Android 2.3 only - // Archaic crash bug won't allow us to use `1 - ( 0.5 || 0 )` (trac-12497) - temp = remaining / animation.duration || 0, - percent = 1 - temp, - index = 0, - length = animation.tweens.length; - - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( percent ); - } - - deferred.notifyWith( elem, [ animation, percent, remaining ] ); - - // If there's more to do, yield - if ( percent < 1 && length ) { - return remaining; - } - - // If this was an empty animation, synthesize a final progress notification - if ( !length ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - } - - // Resolve the animation and report its conclusion - deferred.resolveWith( elem, [ animation ] ); - return false; - }, - animation = deferred.promise( { - elem: elem, - props: jQuery.extend( {}, properties ), - opts: jQuery.extend( true, { - specialEasing: {}, - easing: jQuery.easing._default - }, options ), - originalProperties: properties, - originalOptions: options, - startTime: fxNow || createFxNow(), - duration: options.duration, - tweens: [], - createTween: function( prop, end ) { - var tween = jQuery.Tween( elem, animation.opts, prop, end, - animation.opts.specialEasing[ prop ] || animation.opts.easing ); - animation.tweens.push( tween ); - return tween; - }, - stop: function( gotoEnd ) { - var index = 0, - - // If we are going to the end, we want to run all the tweens - // otherwise we skip this part - length = gotoEnd ? animation.tweens.length : 0; - if ( stopped ) { - return this; - } - stopped = true; - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( 1 ); - } - - // Resolve when we played the last frame; otherwise, reject - if ( gotoEnd ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - deferred.resolveWith( elem, [ animation, gotoEnd ] ); - } else { - deferred.rejectWith( elem, [ animation, gotoEnd ] ); - } - return this; - } - } ), - props = animation.props; - - propFilter( props, animation.opts.specialEasing ); - - for ( ; index < length; index++ ) { - result = Animation.prefilters[ index ].call( animation, elem, props, animation.opts ); - if ( result ) { - if ( isFunction( result.stop ) ) { - jQuery._queueHooks( animation.elem, animation.opts.queue ).stop = - result.stop.bind( result ); - } - return result; - } - } - - jQuery.map( props, createTween, animation ); - - if ( isFunction( animation.opts.start ) ) { - animation.opts.start.call( elem, animation ); - } - - // Attach callbacks from options - animation - .progress( animation.opts.progress ) - .done( animation.opts.done, animation.opts.complete ) - .fail( animation.opts.fail ) - .always( animation.opts.always ); - - jQuery.fx.timer( - jQuery.extend( tick, { - elem: elem, - anim: animation, - queue: animation.opts.queue - } ) - ); - - return animation; -} - -jQuery.Animation = jQuery.extend( Animation, { - - tweeners: { - "*": [ function( prop, value ) { - var tween = this.createTween( prop, value ); - adjustCSS( tween.elem, prop, rcssNum.exec( value ), tween ); - return tween; - } ] - }, - - tweener: function( props, callback ) { - if ( isFunction( props ) ) { - callback = props; - props = [ "*" ]; - } else { - props = props.match( rnothtmlwhite ); - } - - var prop, - index = 0, - length = props.length; - - for ( ; index < length; index++ ) { - prop = props[ index ]; - Animation.tweeners[ prop ] = Animation.tweeners[ prop ] || []; - Animation.tweeners[ prop ].unshift( callback ); - } - }, - - prefilters: [ defaultPrefilter ], - - prefilter: function( callback, prepend ) { - if ( prepend ) { - Animation.prefilters.unshift( callback ); - } else { - Animation.prefilters.push( callback ); - } - } -} ); - -jQuery.speed = function( speed, easing, fn ) { - var opt = speed && typeof speed === "object" ? jQuery.extend( {}, speed ) : { - complete: fn || !fn && easing || - isFunction( speed ) && speed, - duration: speed, - easing: fn && easing || easing && !isFunction( easing ) && easing - }; - - // Go to the end state if fx are off - if ( jQuery.fx.off ) { - opt.duration = 0; - - } else { - if ( typeof opt.duration !== "number" ) { - if ( opt.duration in jQuery.fx.speeds ) { - opt.duration = jQuery.fx.speeds[ opt.duration ]; - - } else { - opt.duration = jQuery.fx.speeds._default; - } - } - } - - // Normalize opt.queue - true/undefined/null -> "fx" - if ( opt.queue == null || opt.queue === true ) { - opt.queue = "fx"; - } - - // Queueing - opt.old = opt.complete; - - opt.complete = function() { - if ( isFunction( opt.old ) ) { - opt.old.call( this ); - } - - if ( opt.queue ) { - jQuery.dequeue( this, opt.queue ); - } - }; - - return opt; -}; - -jQuery.fn.extend( { - fadeTo: function( speed, to, easing, callback ) { - - // Show any hidden elements after setting opacity to 0 - return this.filter( isHiddenWithinTree ).css( "opacity", 0 ).show() - - // Animate to the value specified - .end().animate( { opacity: to }, speed, easing, callback ); - }, - animate: function( prop, speed, easing, callback ) { - var empty = jQuery.isEmptyObject( prop ), - optall = jQuery.speed( speed, easing, callback ), - doAnimation = function() { - - // Operate on a copy of prop so per-property easing won't be lost - var anim = Animation( this, jQuery.extend( {}, prop ), optall ); - - // Empty animations, or finishing resolves immediately - if ( empty || dataPriv.get( this, "finish" ) ) { - anim.stop( true ); - } - }; - - doAnimation.finish = doAnimation; - - return empty || optall.queue === false ? - this.each( doAnimation ) : - this.queue( optall.queue, doAnimation ); - }, - stop: function( type, clearQueue, gotoEnd ) { - var stopQueue = function( hooks ) { - var stop = hooks.stop; - delete hooks.stop; - stop( gotoEnd ); - }; - - if ( typeof type !== "string" ) { - gotoEnd = clearQueue; - clearQueue = type; - type = undefined; - } - if ( clearQueue ) { - this.queue( type || "fx", [] ); - } - - return this.each( function() { - var dequeue = true, - index = type != null && type + "queueHooks", - timers = jQuery.timers, - data = dataPriv.get( this ); - - if ( index ) { - if ( data[ index ] && data[ index ].stop ) { - stopQueue( data[ index ] ); - } - } else { - for ( index in data ) { - if ( data[ index ] && data[ index ].stop && rrun.test( index ) ) { - stopQueue( data[ index ] ); - } - } - } - - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && - ( type == null || timers[ index ].queue === type ) ) { - - timers[ index ].anim.stop( gotoEnd ); - dequeue = false; - timers.splice( index, 1 ); - } - } - - // Start the next in the queue if the last step wasn't forced. - // Timers currently will call their complete callbacks, which - // will dequeue but only if they were gotoEnd. - if ( dequeue || !gotoEnd ) { - jQuery.dequeue( this, type ); - } - } ); - }, - finish: function( type ) { - if ( type !== false ) { - type = type || "fx"; - } - return this.each( function() { - var index, - data = dataPriv.get( this ), - queue = data[ type + "queue" ], - hooks = data[ type + "queueHooks" ], - timers = jQuery.timers, - length = queue ? queue.length : 0; - - // Enable finishing flag on private data - data.finish = true; - - // Empty the queue first - jQuery.queue( this, type, [] ); - - if ( hooks && hooks.stop ) { - hooks.stop.call( this, true ); - } - - // Look for any active animations, and finish them - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && timers[ index ].queue === type ) { - timers[ index ].anim.stop( true ); - timers.splice( index, 1 ); - } - } - - // Look for any animations in the old queue and finish them - for ( index = 0; index < length; index++ ) { - if ( queue[ index ] && queue[ index ].finish ) { - queue[ index ].finish.call( this ); - } - } - - // Turn off finishing flag - delete data.finish; - } ); - } -} ); - -jQuery.each( [ "toggle", "show", "hide" ], function( _i, name ) { - var cssFn = jQuery.fn[ name ]; - jQuery.fn[ name ] = function( speed, easing, callback ) { - return speed == null || typeof speed === "boolean" ? - cssFn.apply( this, arguments ) : - this.animate( genFx( name, true ), speed, easing, callback ); - }; -} ); - -// Generate shortcuts for custom animations -jQuery.each( { - slideDown: genFx( "show" ), - slideUp: genFx( "hide" ), - slideToggle: genFx( "toggle" ), - fadeIn: { opacity: "show" }, - fadeOut: { opacity: "hide" }, - fadeToggle: { opacity: "toggle" } -}, function( name, props ) { - jQuery.fn[ name ] = function( speed, easing, callback ) { - return this.animate( props, speed, easing, callback ); - }; -} ); - -jQuery.timers = []; -jQuery.fx.tick = function() { - var timer, - i = 0, - timers = jQuery.timers; - - fxNow = Date.now(); - - for ( ; i < timers.length; i++ ) { - timer = timers[ i ]; - - // Run the timer and safely remove it when done (allowing for external removal) - if ( !timer() && timers[ i ] === timer ) { - timers.splice( i--, 1 ); - } - } - - if ( !timers.length ) { - jQuery.fx.stop(); - } - fxNow = undefined; -}; - -jQuery.fx.timer = function( timer ) { - jQuery.timers.push( timer ); - jQuery.fx.start(); -}; - -jQuery.fx.interval = 13; -jQuery.fx.start = function() { - if ( inProgress ) { - return; - } - - inProgress = true; - schedule(); -}; - -jQuery.fx.stop = function() { - inProgress = null; -}; - -jQuery.fx.speeds = { - slow: 600, - fast: 200, - - // Default speed - _default: 400 -}; - - -// Based off of the plugin by Clint Helfers, with permission. -jQuery.fn.delay = function( time, type ) { - time = jQuery.fx ? jQuery.fx.speeds[ time ] || time : time; - type = type || "fx"; - - return this.queue( type, function( next, hooks ) { - var timeout = window.setTimeout( next, time ); - hooks.stop = function() { - window.clearTimeout( timeout ); - }; - } ); -}; - - -( function() { - var input = document.createElement( "input" ), - select = document.createElement( "select" ), - opt = select.appendChild( document.createElement( "option" ) ); - - input.type = "checkbox"; - - // Support: Android <=4.3 only - // Default value for a checkbox should be "on" - support.checkOn = input.value !== ""; - - // Support: IE <=11 only - // Must access selectedIndex to make default options select - support.optSelected = opt.selected; - - // Support: IE <=11 only - // An input loses its value after becoming a radio - input = document.createElement( "input" ); - input.value = "t"; - input.type = "radio"; - support.radioValue = input.value === "t"; -} )(); - - -var boolHook, - attrHandle = jQuery.expr.attrHandle; - -jQuery.fn.extend( { - attr: function( name, value ) { - return access( this, jQuery.attr, name, value, arguments.length > 1 ); - }, - - removeAttr: function( name ) { - return this.each( function() { - jQuery.removeAttr( this, name ); - } ); - } -} ); - -jQuery.extend( { - attr: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set attributes on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - // Fallback to prop when attributes are not supported - if ( typeof elem.getAttribute === "undefined" ) { - return jQuery.prop( elem, name, value ); - } - - // Attribute hooks are determined by the lowercase version - // Grab necessary hook if one is defined - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - hooks = jQuery.attrHooks[ name.toLowerCase() ] || - ( jQuery.expr.match.bool.test( name ) ? boolHook : undefined ); - } - - if ( value !== undefined ) { - if ( value === null ) { - jQuery.removeAttr( elem, name ); - return; - } - - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - elem.setAttribute( name, value + "" ); - return value; - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - ret = jQuery.find.attr( elem, name ); - - // Non-existent attributes return null, we normalize to undefined - return ret == null ? undefined : ret; - }, - - attrHooks: { - type: { - set: function( elem, value ) { - if ( !support.radioValue && value === "radio" && - nodeName( elem, "input" ) ) { - var val = elem.value; - elem.setAttribute( "type", value ); - if ( val ) { - elem.value = val; - } - return value; - } - } - } - }, - - removeAttr: function( elem, value ) { - var name, - i = 0, - - // Attribute names can contain non-HTML whitespace characters - // https://html.spec.whatwg.org/multipage/syntax.html#attributes-2 - attrNames = value && value.match( rnothtmlwhite ); - - if ( attrNames && elem.nodeType === 1 ) { - while ( ( name = attrNames[ i++ ] ) ) { - elem.removeAttribute( name ); - } - } - } -} ); - -// Hooks for boolean attributes -boolHook = { - set: function( elem, value, name ) { - if ( value === false ) { - - // Remove boolean attributes when set to false - jQuery.removeAttr( elem, name ); - } else { - elem.setAttribute( name, name ); - } - return name; - } -}; - -jQuery.each( jQuery.expr.match.bool.source.match( /\w+/g ), function( _i, name ) { - var getter = attrHandle[ name ] || jQuery.find.attr; - - attrHandle[ name ] = function( elem, name, isXML ) { - var ret, handle, - lowercaseName = name.toLowerCase(); - - if ( !isXML ) { - - // Avoid an infinite loop by temporarily removing this function from the getter - handle = attrHandle[ lowercaseName ]; - attrHandle[ lowercaseName ] = ret; - ret = getter( elem, name, isXML ) != null ? - lowercaseName : - null; - attrHandle[ lowercaseName ] = handle; - } - return ret; - }; -} ); - - - - -var rfocusable = /^(?:input|select|textarea|button)$/i, - rclickable = /^(?:a|area)$/i; - -jQuery.fn.extend( { - prop: function( name, value ) { - return access( this, jQuery.prop, name, value, arguments.length > 1 ); - }, - - removeProp: function( name ) { - return this.each( function() { - delete this[ jQuery.propFix[ name ] || name ]; - } ); - } -} ); - -jQuery.extend( { - prop: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set properties on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - - // Fix name and attach hooks - name = jQuery.propFix[ name ] || name; - hooks = jQuery.propHooks[ name ]; - } - - if ( value !== undefined ) { - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - return ( elem[ name ] = value ); - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - return elem[ name ]; - }, - - propHooks: { - tabIndex: { - get: function( elem ) { - - // Support: IE <=9 - 11 only - // elem.tabIndex doesn't always return the - // correct value when it hasn't been explicitly set - // Use proper attribute retrieval (trac-12072) - var tabindex = jQuery.find.attr( elem, "tabindex" ); - - if ( tabindex ) { - return parseInt( tabindex, 10 ); - } - - if ( - rfocusable.test( elem.nodeName ) || - rclickable.test( elem.nodeName ) && - elem.href - ) { - return 0; - } - - return -1; - } - } - }, - - propFix: { - "for": "htmlFor", - "class": "className" - } -} ); - -// Support: IE <=11 only -// Accessing the selectedIndex property -// forces the browser to respect setting selected -// on the option -// The getter ensures a default option is selected -// when in an optgroup -// eslint rule "no-unused-expressions" is disabled for this code -// since it considers such accessions noop -if ( !support.optSelected ) { - jQuery.propHooks.selected = { - get: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent && parent.parentNode ) { - parent.parentNode.selectedIndex; - } - return null; - }, - set: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent ) { - parent.selectedIndex; - - if ( parent.parentNode ) { - parent.parentNode.selectedIndex; - } - } - } - }; -} - -jQuery.each( [ - "tabIndex", - "readOnly", - "maxLength", - "cellSpacing", - "cellPadding", - "rowSpan", - "colSpan", - "useMap", - "frameBorder", - "contentEditable" -], function() { - jQuery.propFix[ this.toLowerCase() ] = this; -} ); - - - - - // Strip and collapse whitespace according to HTML spec - // https://infra.spec.whatwg.org/#strip-and-collapse-ascii-whitespace - function stripAndCollapse( value ) { - var tokens = value.match( rnothtmlwhite ) || []; - return tokens.join( " " ); - } - - -function getClass( elem ) { - return elem.getAttribute && elem.getAttribute( "class" ) || ""; -} - -function classesToArray( value ) { - if ( Array.isArray( value ) ) { - return value; - } - if ( typeof value === "string" ) { - return value.match( rnothtmlwhite ) || []; - } - return []; -} - -jQuery.fn.extend( { - addClass: function( value ) { - var classNames, cur, curValue, className, i, finalValue; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).addClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - classNames = classesToArray( value ); - - if ( classNames.length ) { - return this.each( function() { - curValue = getClass( this ); - cur = this.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - if ( cur.indexOf( " " + className + " " ) < 0 ) { - cur += className + " "; - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - this.setAttribute( "class", finalValue ); - } - } - } ); - } - - return this; - }, - - removeClass: function( value ) { - var classNames, cur, curValue, className, i, finalValue; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).removeClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - if ( !arguments.length ) { - return this.attr( "class", "" ); - } - - classNames = classesToArray( value ); - - if ( classNames.length ) { - return this.each( function() { - curValue = getClass( this ); - - // This expression is here for better compressibility (see addClass) - cur = this.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - - // Remove *all* instances - while ( cur.indexOf( " " + className + " " ) > -1 ) { - cur = cur.replace( " " + className + " ", " " ); - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - this.setAttribute( "class", finalValue ); - } - } - } ); - } - - return this; - }, - - toggleClass: function( value, stateVal ) { - var classNames, className, i, self, - type = typeof value, - isValidValue = type === "string" || Array.isArray( value ); - - if ( isFunction( value ) ) { - return this.each( function( i ) { - jQuery( this ).toggleClass( - value.call( this, i, getClass( this ), stateVal ), - stateVal - ); - } ); - } - - if ( typeof stateVal === "boolean" && isValidValue ) { - return stateVal ? this.addClass( value ) : this.removeClass( value ); - } - - classNames = classesToArray( value ); - - return this.each( function() { - if ( isValidValue ) { - - // Toggle individual class names - self = jQuery( this ); - - for ( i = 0; i < classNames.length; i++ ) { - className = classNames[ i ]; - - // Check each className given, space separated list - if ( self.hasClass( className ) ) { - self.removeClass( className ); - } else { - self.addClass( className ); - } - } - - // Toggle whole class name - } else if ( value === undefined || type === "boolean" ) { - className = getClass( this ); - if ( className ) { - - // Store className if set - dataPriv.set( this, "__className__", className ); - } - - // If the element has a class name or if we're passed `false`, - // then remove the whole classname (if there was one, the above saved it). - // Otherwise bring back whatever was previously saved (if anything), - // falling back to the empty string if nothing was stored. - if ( this.setAttribute ) { - this.setAttribute( "class", - className || value === false ? - "" : - dataPriv.get( this, "__className__" ) || "" - ); - } - } - } ); - }, - - hasClass: function( selector ) { - var className, elem, - i = 0; - - className = " " + selector + " "; - while ( ( elem = this[ i++ ] ) ) { - if ( elem.nodeType === 1 && - ( " " + stripAndCollapse( getClass( elem ) ) + " " ).indexOf( className ) > -1 ) { - return true; - } - } - - return false; - } -} ); - - - - -var rreturn = /\r/g; - -jQuery.fn.extend( { - val: function( value ) { - var hooks, ret, valueIsFunction, - elem = this[ 0 ]; - - if ( !arguments.length ) { - if ( elem ) { - hooks = jQuery.valHooks[ elem.type ] || - jQuery.valHooks[ elem.nodeName.toLowerCase() ]; - - if ( hooks && - "get" in hooks && - ( ret = hooks.get( elem, "value" ) ) !== undefined - ) { - return ret; - } - - ret = elem.value; - - // Handle most common string cases - if ( typeof ret === "string" ) { - return ret.replace( rreturn, "" ); - } - - // Handle cases where value is null/undef or number - return ret == null ? "" : ret; - } - - return; - } - - valueIsFunction = isFunction( value ); - - return this.each( function( i ) { - var val; - - if ( this.nodeType !== 1 ) { - return; - } - - if ( valueIsFunction ) { - val = value.call( this, i, jQuery( this ).val() ); - } else { - val = value; - } - - // Treat null/undefined as ""; convert numbers to string - if ( val == null ) { - val = ""; - - } else if ( typeof val === "number" ) { - val += ""; - - } else if ( Array.isArray( val ) ) { - val = jQuery.map( val, function( value ) { - return value == null ? "" : value + ""; - } ); - } - - hooks = jQuery.valHooks[ this.type ] || jQuery.valHooks[ this.nodeName.toLowerCase() ]; - - // If set returns undefined, fall back to normal setting - if ( !hooks || !( "set" in hooks ) || hooks.set( this, val, "value" ) === undefined ) { - this.value = val; - } - } ); - } -} ); - -jQuery.extend( { - valHooks: { - option: { - get: function( elem ) { - - var val = jQuery.find.attr( elem, "value" ); - return val != null ? - val : - - // Support: IE <=10 - 11 only - // option.text throws exceptions (trac-14686, trac-14858) - // Strip and collapse whitespace - // https://html.spec.whatwg.org/#strip-and-collapse-whitespace - stripAndCollapse( jQuery.text( elem ) ); - } - }, - select: { - get: function( elem ) { - var value, option, i, - options = elem.options, - index = elem.selectedIndex, - one = elem.type === "select-one", - values = one ? null : [], - max = one ? index + 1 : options.length; - - if ( index < 0 ) { - i = max; - - } else { - i = one ? index : 0; - } - - // Loop through all the selected options - for ( ; i < max; i++ ) { - option = options[ i ]; - - // Support: IE <=9 only - // IE8-9 doesn't update selected after form reset (trac-2551) - if ( ( option.selected || i === index ) && - - // Don't return options that are disabled or in a disabled optgroup - !option.disabled && - ( !option.parentNode.disabled || - !nodeName( option.parentNode, "optgroup" ) ) ) { - - // Get the specific value for the option - value = jQuery( option ).val(); - - // We don't need an array for one selects - if ( one ) { - return value; - } - - // Multi-Selects return an array - values.push( value ); - } - } - - return values; - }, - - set: function( elem, value ) { - var optionSet, option, - options = elem.options, - values = jQuery.makeArray( value ), - i = options.length; - - while ( i-- ) { - option = options[ i ]; - - /* eslint-disable no-cond-assign */ - - if ( option.selected = - jQuery.inArray( jQuery.valHooks.option.get( option ), values ) > -1 - ) { - optionSet = true; - } - - /* eslint-enable no-cond-assign */ - } - - // Force browsers to behave consistently when non-matching value is set - if ( !optionSet ) { - elem.selectedIndex = -1; - } - return values; - } - } - } -} ); - -// Radios and checkboxes getter/setter -jQuery.each( [ "radio", "checkbox" ], function() { - jQuery.valHooks[ this ] = { - set: function( elem, value ) { - if ( Array.isArray( value ) ) { - return ( elem.checked = jQuery.inArray( jQuery( elem ).val(), value ) > -1 ); - } - } - }; - if ( !support.checkOn ) { - jQuery.valHooks[ this ].get = function( elem ) { - return elem.getAttribute( "value" ) === null ? "on" : elem.value; - }; - } -} ); - - - - -// Return jQuery for attributes-only inclusion -var location = window.location; - -var nonce = { guid: Date.now() }; - -var rquery = ( /\?/ ); - - - -// Cross-browser xml parsing -jQuery.parseXML = function( data ) { - var xml, parserErrorElem; - if ( !data || typeof data !== "string" ) { - return null; - } - - // Support: IE 9 - 11 only - // IE throws on parseFromString with invalid input. - try { - xml = ( new window.DOMParser() ).parseFromString( data, "text/xml" ); - } catch ( e ) {} - - parserErrorElem = xml && xml.getElementsByTagName( "parsererror" )[ 0 ]; - if ( !xml || parserErrorElem ) { - jQuery.error( "Invalid XML: " + ( - parserErrorElem ? - jQuery.map( parserErrorElem.childNodes, function( el ) { - return el.textContent; - } ).join( "\n" ) : - data - ) ); - } - return xml; -}; - - -var rfocusMorph = /^(?:focusinfocus|focusoutblur)$/, - stopPropagationCallback = function( e ) { - e.stopPropagation(); - }; - -jQuery.extend( jQuery.event, { - - trigger: function( event, data, elem, onlyHandlers ) { - - var i, cur, tmp, bubbleType, ontype, handle, special, lastElement, - eventPath = [ elem || document ], - type = hasOwn.call( event, "type" ) ? event.type : event, - namespaces = hasOwn.call( event, "namespace" ) ? event.namespace.split( "." ) : []; - - cur = lastElement = tmp = elem = elem || document; - - // Don't do events on text and comment nodes - if ( elem.nodeType === 3 || elem.nodeType === 8 ) { - return; - } - - // focus/blur morphs to focusin/out; ensure we're not firing them right now - if ( rfocusMorph.test( type + jQuery.event.triggered ) ) { - return; - } - - if ( type.indexOf( "." ) > -1 ) { - - // Namespaced trigger; create a regexp to match event type in handle() - namespaces = type.split( "." ); - type = namespaces.shift(); - namespaces.sort(); - } - ontype = type.indexOf( ":" ) < 0 && "on" + type; - - // Caller can pass in a jQuery.Event object, Object, or just an event type string - event = event[ jQuery.expando ] ? - event : - new jQuery.Event( type, typeof event === "object" && event ); - - // Trigger bitmask: & 1 for native handlers; & 2 for jQuery (always true) - event.isTrigger = onlyHandlers ? 2 : 3; - event.namespace = namespaces.join( "." ); - event.rnamespace = event.namespace ? - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ) : - null; - - // Clean up the event in case it is being reused - event.result = undefined; - if ( !event.target ) { - event.target = elem; - } - - // Clone any incoming data and prepend the event, creating the handler arg list - data = data == null ? - [ event ] : - jQuery.makeArray( data, [ event ] ); - - // Allow special events to draw outside the lines - special = jQuery.event.special[ type ] || {}; - if ( !onlyHandlers && special.trigger && special.trigger.apply( elem, data ) === false ) { - return; - } - - // Determine event propagation path in advance, per W3C events spec (trac-9951) - // Bubble up to document, then to window; watch for a global ownerDocument var (trac-9724) - if ( !onlyHandlers && !special.noBubble && !isWindow( elem ) ) { - - bubbleType = special.delegateType || type; - if ( !rfocusMorph.test( bubbleType + type ) ) { - cur = cur.parentNode; - } - for ( ; cur; cur = cur.parentNode ) { - eventPath.push( cur ); - tmp = cur; - } - - // Only add window if we got to document (e.g., not plain obj or detached DOM) - if ( tmp === ( elem.ownerDocument || document ) ) { - eventPath.push( tmp.defaultView || tmp.parentWindow || window ); - } - } - - // Fire handlers on the event path - i = 0; - while ( ( cur = eventPath[ i++ ] ) && !event.isPropagationStopped() ) { - lastElement = cur; - event.type = i > 1 ? - bubbleType : - special.bindType || type; - - // jQuery handler - handle = ( dataPriv.get( cur, "events" ) || Object.create( null ) )[ event.type ] && - dataPriv.get( cur, "handle" ); - if ( handle ) { - handle.apply( cur, data ); - } - - // Native handler - handle = ontype && cur[ ontype ]; - if ( handle && handle.apply && acceptData( cur ) ) { - event.result = handle.apply( cur, data ); - if ( event.result === false ) { - event.preventDefault(); - } - } - } - event.type = type; - - // If nobody prevented the default action, do it now - if ( !onlyHandlers && !event.isDefaultPrevented() ) { - - if ( ( !special._default || - special._default.apply( eventPath.pop(), data ) === false ) && - acceptData( elem ) ) { - - // Call a native DOM method on the target with the same name as the event. - // Don't do default actions on window, that's where global variables be (trac-6170) - if ( ontype && isFunction( elem[ type ] ) && !isWindow( elem ) ) { - - // Don't re-trigger an onFOO event when we call its FOO() method - tmp = elem[ ontype ]; - - if ( tmp ) { - elem[ ontype ] = null; - } - - // Prevent re-triggering of the same event, since we already bubbled it above - jQuery.event.triggered = type; - - if ( event.isPropagationStopped() ) { - lastElement.addEventListener( type, stopPropagationCallback ); - } - - elem[ type ](); - - if ( event.isPropagationStopped() ) { - lastElement.removeEventListener( type, stopPropagationCallback ); - } - - jQuery.event.triggered = undefined; - - if ( tmp ) { - elem[ ontype ] = tmp; - } - } - } - } - - return event.result; - }, - - // Piggyback on a donor event to simulate a different one - // Used only for `focus(in | out)` events - simulate: function( type, elem, event ) { - var e = jQuery.extend( - new jQuery.Event(), - event, - { - type: type, - isSimulated: true - } - ); - - jQuery.event.trigger( e, null, elem ); - } - -} ); - -jQuery.fn.extend( { - - trigger: function( type, data ) { - return this.each( function() { - jQuery.event.trigger( type, data, this ); - } ); - }, - triggerHandler: function( type, data ) { - var elem = this[ 0 ]; - if ( elem ) { - return jQuery.event.trigger( type, data, elem, true ); - } - } -} ); - - -var - rbracket = /\[\]$/, - rCRLF = /\r?\n/g, - rsubmitterTypes = /^(?:submit|button|image|reset|file)$/i, - rsubmittable = /^(?:input|select|textarea|keygen)/i; - -function buildParams( prefix, obj, traditional, add ) { - var name; - - if ( Array.isArray( obj ) ) { - - // Serialize array item. - jQuery.each( obj, function( i, v ) { - if ( traditional || rbracket.test( prefix ) ) { - - // Treat each array item as a scalar. - add( prefix, v ); - - } else { - - // Item is non-scalar (array or object), encode its numeric index. - buildParams( - prefix + "[" + ( typeof v === "object" && v != null ? i : "" ) + "]", - v, - traditional, - add - ); - } - } ); - - } else if ( !traditional && toType( obj ) === "object" ) { - - // Serialize object item. - for ( name in obj ) { - buildParams( prefix + "[" + name + "]", obj[ name ], traditional, add ); - } - - } else { - - // Serialize scalar item. - add( prefix, obj ); - } -} - -// Serialize an array of form elements or a set of -// key/values into a query string -jQuery.param = function( a, traditional ) { - var prefix, - s = [], - add = function( key, valueOrFunction ) { - - // If value is a function, invoke it and use its return value - var value = isFunction( valueOrFunction ) ? - valueOrFunction() : - valueOrFunction; - - s[ s.length ] = encodeURIComponent( key ) + "=" + - encodeURIComponent( value == null ? "" : value ); - }; - - if ( a == null ) { - return ""; - } - - // If an array was passed in, assume that it is an array of form elements. - if ( Array.isArray( a ) || ( a.jquery && !jQuery.isPlainObject( a ) ) ) { - - // Serialize the form elements - jQuery.each( a, function() { - add( this.name, this.value ); - } ); - - } else { - - // If traditional, encode the "old" way (the way 1.3.2 or older - // did it), otherwise encode params recursively. - for ( prefix in a ) { - buildParams( prefix, a[ prefix ], traditional, add ); - } - } - - // Return the resulting serialization - return s.join( "&" ); -}; - -jQuery.fn.extend( { - serialize: function() { - return jQuery.param( this.serializeArray() ); - }, - serializeArray: function() { - return this.map( function() { - - // Can add propHook for "elements" to filter or add form elements - var elements = jQuery.prop( this, "elements" ); - return elements ? jQuery.makeArray( elements ) : this; - } ).filter( function() { - var type = this.type; - - // Use .is( ":disabled" ) so that fieldset[disabled] works - return this.name && !jQuery( this ).is( ":disabled" ) && - rsubmittable.test( this.nodeName ) && !rsubmitterTypes.test( type ) && - ( this.checked || !rcheckableType.test( type ) ); - } ).map( function( _i, elem ) { - var val = jQuery( this ).val(); - - if ( val == null ) { - return null; - } - - if ( Array.isArray( val ) ) { - return jQuery.map( val, function( val ) { - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ); - } - - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ).get(); - } -} ); - - -var - r20 = /%20/g, - rhash = /#.*$/, - rantiCache = /([?&])_=[^&]*/, - rheaders = /^(.*?):[ \t]*([^\r\n]*)$/mg, - - // trac-7653, trac-8125, trac-8152: local protocol detection - rlocalProtocol = /^(?:about|app|app-storage|.+-extension|file|res|widget):$/, - rnoContent = /^(?:GET|HEAD)$/, - rprotocol = /^\/\//, - - /* Prefilters - * 1) They are useful to introduce custom dataTypes (see ajax/jsonp.js for an example) - * 2) These are called: - * - BEFORE asking for a transport - * - AFTER param serialization (s.data is a string if s.processData is true) - * 3) key is the dataType - * 4) the catchall symbol "*" can be used - * 5) execution will start with transport dataType and THEN continue down to "*" if needed - */ - prefilters = {}, - - /* Transports bindings - * 1) key is the dataType - * 2) the catchall symbol "*" can be used - * 3) selection will start with transport dataType and THEN go to "*" if needed - */ - transports = {}, - - // Avoid comment-prolog char sequence (trac-10098); must appease lint and evade compression - allTypes = "*/".concat( "*" ), - - // Anchor tag for parsing the document origin - originAnchor = document.createElement( "a" ); - -originAnchor.href = location.href; - -// Base "constructor" for jQuery.ajaxPrefilter and jQuery.ajaxTransport -function addToPrefiltersOrTransports( structure ) { - - // dataTypeExpression is optional and defaults to "*" - return function( dataTypeExpression, func ) { - - if ( typeof dataTypeExpression !== "string" ) { - func = dataTypeExpression; - dataTypeExpression = "*"; - } - - var dataType, - i = 0, - dataTypes = dataTypeExpression.toLowerCase().match( rnothtmlwhite ) || []; - - if ( isFunction( func ) ) { - - // For each dataType in the dataTypeExpression - while ( ( dataType = dataTypes[ i++ ] ) ) { - - // Prepend if requested - if ( dataType[ 0 ] === "+" ) { - dataType = dataType.slice( 1 ) || "*"; - ( structure[ dataType ] = structure[ dataType ] || [] ).unshift( func ); - - // Otherwise append - } else { - ( structure[ dataType ] = structure[ dataType ] || [] ).push( func ); - } - } - } - }; -} - -// Base inspection function for prefilters and transports -function inspectPrefiltersOrTransports( structure, options, originalOptions, jqXHR ) { - - var inspected = {}, - seekingTransport = ( structure === transports ); - - function inspect( dataType ) { - var selected; - inspected[ dataType ] = true; - jQuery.each( structure[ dataType ] || [], function( _, prefilterOrFactory ) { - var dataTypeOrTransport = prefilterOrFactory( options, originalOptions, jqXHR ); - if ( typeof dataTypeOrTransport === "string" && - !seekingTransport && !inspected[ dataTypeOrTransport ] ) { - - options.dataTypes.unshift( dataTypeOrTransport ); - inspect( dataTypeOrTransport ); - return false; - } else if ( seekingTransport ) { - return !( selected = dataTypeOrTransport ); - } - } ); - return selected; - } - - return inspect( options.dataTypes[ 0 ] ) || !inspected[ "*" ] && inspect( "*" ); -} - -// A special extend for ajax options -// that takes "flat" options (not to be deep extended) -// Fixes trac-9887 -function ajaxExtend( target, src ) { - var key, deep, - flatOptions = jQuery.ajaxSettings.flatOptions || {}; - - for ( key in src ) { - if ( src[ key ] !== undefined ) { - ( flatOptions[ key ] ? target : ( deep || ( deep = {} ) ) )[ key ] = src[ key ]; - } - } - if ( deep ) { - jQuery.extend( true, target, deep ); - } - - return target; -} - -/* Handles responses to an ajax request: - * - finds the right dataType (mediates between content-type and expected dataType) - * - returns the corresponding response - */ -function ajaxHandleResponses( s, jqXHR, responses ) { - - var ct, type, finalDataType, firstDataType, - contents = s.contents, - dataTypes = s.dataTypes; - - // Remove auto dataType and get content-type in the process - while ( dataTypes[ 0 ] === "*" ) { - dataTypes.shift(); - if ( ct === undefined ) { - ct = s.mimeType || jqXHR.getResponseHeader( "Content-Type" ); - } - } - - // Check if we're dealing with a known content-type - if ( ct ) { - for ( type in contents ) { - if ( contents[ type ] && contents[ type ].test( ct ) ) { - dataTypes.unshift( type ); - break; - } - } - } - - // Check to see if we have a response for the expected dataType - if ( dataTypes[ 0 ] in responses ) { - finalDataType = dataTypes[ 0 ]; - } else { - - // Try convertible dataTypes - for ( type in responses ) { - if ( !dataTypes[ 0 ] || s.converters[ type + " " + dataTypes[ 0 ] ] ) { - finalDataType = type; - break; - } - if ( !firstDataType ) { - firstDataType = type; - } - } - - // Or just use first one - finalDataType = finalDataType || firstDataType; - } - - // If we found a dataType - // We add the dataType to the list if needed - // and return the corresponding response - if ( finalDataType ) { - if ( finalDataType !== dataTypes[ 0 ] ) { - dataTypes.unshift( finalDataType ); - } - return responses[ finalDataType ]; - } -} - -/* Chain conversions given the request and the original response - * Also sets the responseXXX fields on the jqXHR instance - */ -function ajaxConvert( s, response, jqXHR, isSuccess ) { - var conv2, current, conv, tmp, prev, - converters = {}, - - // Work with a copy of dataTypes in case we need to modify it for conversion - dataTypes = s.dataTypes.slice(); - - // Create converters map with lowercased keys - if ( dataTypes[ 1 ] ) { - for ( conv in s.converters ) { - converters[ conv.toLowerCase() ] = s.converters[ conv ]; - } - } - - current = dataTypes.shift(); - - // Convert to each sequential dataType - while ( current ) { - - if ( s.responseFields[ current ] ) { - jqXHR[ s.responseFields[ current ] ] = response; - } - - // Apply the dataFilter if provided - if ( !prev && isSuccess && s.dataFilter ) { - response = s.dataFilter( response, s.dataType ); - } - - prev = current; - current = dataTypes.shift(); - - if ( current ) { - - // There's only work to do if current dataType is non-auto - if ( current === "*" ) { - - current = prev; - - // Convert response if prev dataType is non-auto and differs from current - } else if ( prev !== "*" && prev !== current ) { - - // Seek a direct converter - conv = converters[ prev + " " + current ] || converters[ "* " + current ]; - - // If none found, seek a pair - if ( !conv ) { - for ( conv2 in converters ) { - - // If conv2 outputs current - tmp = conv2.split( " " ); - if ( tmp[ 1 ] === current ) { - - // If prev can be converted to accepted input - conv = converters[ prev + " " + tmp[ 0 ] ] || - converters[ "* " + tmp[ 0 ] ]; - if ( conv ) { - - // Condense equivalence converters - if ( conv === true ) { - conv = converters[ conv2 ]; - - // Otherwise, insert the intermediate dataType - } else if ( converters[ conv2 ] !== true ) { - current = tmp[ 0 ]; - dataTypes.unshift( tmp[ 1 ] ); - } - break; - } - } - } - } - - // Apply converter (if not an equivalence) - if ( conv !== true ) { - - // Unless errors are allowed to bubble, catch and return them - if ( conv && s.throws ) { - response = conv( response ); - } else { - try { - response = conv( response ); - } catch ( e ) { - return { - state: "parsererror", - error: conv ? e : "No conversion from " + prev + " to " + current - }; - } - } - } - } - } - } - - return { state: "success", data: response }; -} - -jQuery.extend( { - - // Counter for holding the number of active queries - active: 0, - - // Last-Modified header cache for next request - lastModified: {}, - etag: {}, - - ajaxSettings: { - url: location.href, - type: "GET", - isLocal: rlocalProtocol.test( location.protocol ), - global: true, - processData: true, - async: true, - contentType: "application/x-www-form-urlencoded; charset=UTF-8", - - /* - timeout: 0, - data: null, - dataType: null, - username: null, - password: null, - cache: null, - throws: false, - traditional: false, - headers: {}, - */ - - accepts: { - "*": allTypes, - text: "text/plain", - html: "text/html", - xml: "application/xml, text/xml", - json: "application/json, text/javascript" - }, - - contents: { - xml: /\bxml\b/, - html: /\bhtml/, - json: /\bjson\b/ - }, - - responseFields: { - xml: "responseXML", - text: "responseText", - json: "responseJSON" - }, - - // Data converters - // Keys separate source (or catchall "*") and destination types with a single space - converters: { - - // Convert anything to text - "* text": String, - - // Text to html (true = no transformation) - "text html": true, - - // Evaluate text as a json expression - "text json": JSON.parse, - - // Parse text as xml - "text xml": jQuery.parseXML - }, - - // For options that shouldn't be deep extended: - // you can add your own custom options here if - // and when you create one that shouldn't be - // deep extended (see ajaxExtend) - flatOptions: { - url: true, - context: true - } - }, - - // Creates a full fledged settings object into target - // with both ajaxSettings and settings fields. - // If target is omitted, writes into ajaxSettings. - ajaxSetup: function( target, settings ) { - return settings ? - - // Building a settings object - ajaxExtend( ajaxExtend( target, jQuery.ajaxSettings ), settings ) : - - // Extending ajaxSettings - ajaxExtend( jQuery.ajaxSettings, target ); - }, - - ajaxPrefilter: addToPrefiltersOrTransports( prefilters ), - ajaxTransport: addToPrefiltersOrTransports( transports ), - - // Main method - ajax: function( url, options ) { - - // If url is an object, simulate pre-1.5 signature - if ( typeof url === "object" ) { - options = url; - url = undefined; - } - - // Force options to be an object - options = options || {}; - - var transport, - - // URL without anti-cache param - cacheURL, - - // Response headers - responseHeadersString, - responseHeaders, - - // timeout handle - timeoutTimer, - - // Url cleanup var - urlAnchor, - - // Request state (becomes false upon send and true upon completion) - completed, - - // To know if global events are to be dispatched - fireGlobals, - - // Loop variable - i, - - // uncached part of the url - uncached, - - // Create the final options object - s = jQuery.ajaxSetup( {}, options ), - - // Callbacks context - callbackContext = s.context || s, - - // Context for global events is callbackContext if it is a DOM node or jQuery collection - globalEventContext = s.context && - ( callbackContext.nodeType || callbackContext.jquery ) ? - jQuery( callbackContext ) : - jQuery.event, - - // Deferreds - deferred = jQuery.Deferred(), - completeDeferred = jQuery.Callbacks( "once memory" ), - - // Status-dependent callbacks - statusCode = s.statusCode || {}, - - // Headers (they are sent all at once) - requestHeaders = {}, - requestHeadersNames = {}, - - // Default abort message - strAbort = "canceled", - - // Fake xhr - jqXHR = { - readyState: 0, - - // Builds headers hashtable if needed - getResponseHeader: function( key ) { - var match; - if ( completed ) { - if ( !responseHeaders ) { - responseHeaders = {}; - while ( ( match = rheaders.exec( responseHeadersString ) ) ) { - responseHeaders[ match[ 1 ].toLowerCase() + " " ] = - ( responseHeaders[ match[ 1 ].toLowerCase() + " " ] || [] ) - .concat( match[ 2 ] ); - } - } - match = responseHeaders[ key.toLowerCase() + " " ]; - } - return match == null ? null : match.join( ", " ); - }, - - // Raw string - getAllResponseHeaders: function() { - return completed ? responseHeadersString : null; - }, - - // Caches the header - setRequestHeader: function( name, value ) { - if ( completed == null ) { - name = requestHeadersNames[ name.toLowerCase() ] = - requestHeadersNames[ name.toLowerCase() ] || name; - requestHeaders[ name ] = value; - } - return this; - }, - - // Overrides response content-type header - overrideMimeType: function( type ) { - if ( completed == null ) { - s.mimeType = type; - } - return this; - }, - - // Status-dependent callbacks - statusCode: function( map ) { - var code; - if ( map ) { - if ( completed ) { - - // Execute the appropriate callbacks - jqXHR.always( map[ jqXHR.status ] ); - } else { - - // Lazy-add the new callbacks in a way that preserves old ones - for ( code in map ) { - statusCode[ code ] = [ statusCode[ code ], map[ code ] ]; - } - } - } - return this; - }, - - // Cancel the request - abort: function( statusText ) { - var finalText = statusText || strAbort; - if ( transport ) { - transport.abort( finalText ); - } - done( 0, finalText ); - return this; - } - }; - - // Attach deferreds - deferred.promise( jqXHR ); - - // Add protocol if not provided (prefilters might expect it) - // Handle falsy url in the settings object (trac-10093: consistency with old signature) - // We also use the url parameter if available - s.url = ( ( url || s.url || location.href ) + "" ) - .replace( rprotocol, location.protocol + "//" ); - - // Alias method option to type as per ticket trac-12004 - s.type = options.method || options.type || s.method || s.type; - - // Extract dataTypes list - s.dataTypes = ( s.dataType || "*" ).toLowerCase().match( rnothtmlwhite ) || [ "" ]; - - // A cross-domain request is in order when the origin doesn't match the current origin. - if ( s.crossDomain == null ) { - urlAnchor = document.createElement( "a" ); - - // Support: IE <=8 - 11, Edge 12 - 15 - // IE throws exception on accessing the href property if url is malformed, - // e.g. http://example.com:80x/ - try { - urlAnchor.href = s.url; - - // Support: IE <=8 - 11 only - // Anchor's host property isn't correctly set when s.url is relative - urlAnchor.href = urlAnchor.href; - s.crossDomain = originAnchor.protocol + "//" + originAnchor.host !== - urlAnchor.protocol + "//" + urlAnchor.host; - } catch ( e ) { - - // If there is an error parsing the URL, assume it is crossDomain, - // it can be rejected by the transport if it is invalid - s.crossDomain = true; - } - } - - // Convert data if not already a string - if ( s.data && s.processData && typeof s.data !== "string" ) { - s.data = jQuery.param( s.data, s.traditional ); - } - - // Apply prefilters - inspectPrefiltersOrTransports( prefilters, s, options, jqXHR ); - - // If request was aborted inside a prefilter, stop there - if ( completed ) { - return jqXHR; - } - - // We can fire global events as of now if asked to - // Don't fire events if jQuery.event is undefined in an AMD-usage scenario (trac-15118) - fireGlobals = jQuery.event && s.global; - - // Watch for a new set of requests - if ( fireGlobals && jQuery.active++ === 0 ) { - jQuery.event.trigger( "ajaxStart" ); - } - - // Uppercase the type - s.type = s.type.toUpperCase(); - - // Determine if request has content - s.hasContent = !rnoContent.test( s.type ); - - // Save the URL in case we're toying with the If-Modified-Since - // and/or If-None-Match header later on - // Remove hash to simplify url manipulation - cacheURL = s.url.replace( rhash, "" ); - - // More options handling for requests with no content - if ( !s.hasContent ) { - - // Remember the hash so we can put it back - uncached = s.url.slice( cacheURL.length ); - - // If data is available and should be processed, append data to url - if ( s.data && ( s.processData || typeof s.data === "string" ) ) { - cacheURL += ( rquery.test( cacheURL ) ? "&" : "?" ) + s.data; - - // trac-9682: remove data so that it's not used in an eventual retry - delete s.data; - } - - // Add or update anti-cache param if needed - if ( s.cache === false ) { - cacheURL = cacheURL.replace( rantiCache, "$1" ); - uncached = ( rquery.test( cacheURL ) ? "&" : "?" ) + "_=" + ( nonce.guid++ ) + - uncached; - } - - // Put hash and anti-cache on the URL that will be requested (gh-1732) - s.url = cacheURL + uncached; - - // Change '%20' to '+' if this is encoded form body content (gh-2658) - } else if ( s.data && s.processData && - ( s.contentType || "" ).indexOf( "application/x-www-form-urlencoded" ) === 0 ) { - s.data = s.data.replace( r20, "+" ); - } - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - if ( jQuery.lastModified[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-Modified-Since", jQuery.lastModified[ cacheURL ] ); - } - if ( jQuery.etag[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-None-Match", jQuery.etag[ cacheURL ] ); - } - } - - // Set the correct header, if data is being sent - if ( s.data && s.hasContent && s.contentType !== false || options.contentType ) { - jqXHR.setRequestHeader( "Content-Type", s.contentType ); - } - - // Set the Accepts header for the server, depending on the dataType - jqXHR.setRequestHeader( - "Accept", - s.dataTypes[ 0 ] && s.accepts[ s.dataTypes[ 0 ] ] ? - s.accepts[ s.dataTypes[ 0 ] ] + - ( s.dataTypes[ 0 ] !== "*" ? ", " + allTypes + "; q=0.01" : "" ) : - s.accepts[ "*" ] - ); - - // Check for headers option - for ( i in s.headers ) { - jqXHR.setRequestHeader( i, s.headers[ i ] ); - } - - // Allow custom headers/mimetypes and early abort - if ( s.beforeSend && - ( s.beforeSend.call( callbackContext, jqXHR, s ) === false || completed ) ) { - - // Abort if not done already and return - return jqXHR.abort(); - } - - // Aborting is no longer a cancellation - strAbort = "abort"; - - // Install callbacks on deferreds - completeDeferred.add( s.complete ); - jqXHR.done( s.success ); - jqXHR.fail( s.error ); - - // Get transport - transport = inspectPrefiltersOrTransports( transports, s, options, jqXHR ); - - // If no transport, we auto-abort - if ( !transport ) { - done( -1, "No Transport" ); - } else { - jqXHR.readyState = 1; - - // Send global event - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxSend", [ jqXHR, s ] ); - } - - // If request was aborted inside ajaxSend, stop there - if ( completed ) { - return jqXHR; - } - - // Timeout - if ( s.async && s.timeout > 0 ) { - timeoutTimer = window.setTimeout( function() { - jqXHR.abort( "timeout" ); - }, s.timeout ); - } - - try { - completed = false; - transport.send( requestHeaders, done ); - } catch ( e ) { - - // Rethrow post-completion exceptions - if ( completed ) { - throw e; - } - - // Propagate others as results - done( -1, e ); - } - } - - // Callback for when everything is done - function done( status, nativeStatusText, responses, headers ) { - var isSuccess, success, error, response, modified, - statusText = nativeStatusText; - - // Ignore repeat invocations - if ( completed ) { - return; - } - - completed = true; - - // Clear timeout if it exists - if ( timeoutTimer ) { - window.clearTimeout( timeoutTimer ); - } - - // Dereference transport for early garbage collection - // (no matter how long the jqXHR object will be used) - transport = undefined; - - // Cache response headers - responseHeadersString = headers || ""; - - // Set readyState - jqXHR.readyState = status > 0 ? 4 : 0; - - // Determine if successful - isSuccess = status >= 200 && status < 300 || status === 304; - - // Get response data - if ( responses ) { - response = ajaxHandleResponses( s, jqXHR, responses ); - } - - // Use a noop converter for missing script but not if jsonp - if ( !isSuccess && - jQuery.inArray( "script", s.dataTypes ) > -1 && - jQuery.inArray( "json", s.dataTypes ) < 0 ) { - s.converters[ "text script" ] = function() {}; - } - - // Convert no matter what (that way responseXXX fields are always set) - response = ajaxConvert( s, response, jqXHR, isSuccess ); - - // If successful, handle type chaining - if ( isSuccess ) { - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - modified = jqXHR.getResponseHeader( "Last-Modified" ); - if ( modified ) { - jQuery.lastModified[ cacheURL ] = modified; - } - modified = jqXHR.getResponseHeader( "etag" ); - if ( modified ) { - jQuery.etag[ cacheURL ] = modified; - } - } - - // if no content - if ( status === 204 || s.type === "HEAD" ) { - statusText = "nocontent"; - - // if not modified - } else if ( status === 304 ) { - statusText = "notmodified"; - - // If we have data, let's convert it - } else { - statusText = response.state; - success = response.data; - error = response.error; - isSuccess = !error; - } - } else { - - // Extract error from statusText and normalize for non-aborts - error = statusText; - if ( status || !statusText ) { - statusText = "error"; - if ( status < 0 ) { - status = 0; - } - } - } - - // Set data for the fake xhr object - jqXHR.status = status; - jqXHR.statusText = ( nativeStatusText || statusText ) + ""; - - // Success/Error - if ( isSuccess ) { - deferred.resolveWith( callbackContext, [ success, statusText, jqXHR ] ); - } else { - deferred.rejectWith( callbackContext, [ jqXHR, statusText, error ] ); - } - - // Status-dependent callbacks - jqXHR.statusCode( statusCode ); - statusCode = undefined; - - if ( fireGlobals ) { - globalEventContext.trigger( isSuccess ? "ajaxSuccess" : "ajaxError", - [ jqXHR, s, isSuccess ? success : error ] ); - } - - // Complete - completeDeferred.fireWith( callbackContext, [ jqXHR, statusText ] ); - - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxComplete", [ jqXHR, s ] ); - - // Handle the global AJAX counter - if ( !( --jQuery.active ) ) { - jQuery.event.trigger( "ajaxStop" ); - } - } - } - - return jqXHR; - }, - - getJSON: function( url, data, callback ) { - return jQuery.get( url, data, callback, "json" ); - }, - - getScript: function( url, callback ) { - return jQuery.get( url, undefined, callback, "script" ); - } -} ); - -jQuery.each( [ "get", "post" ], function( _i, method ) { - jQuery[ method ] = function( url, data, callback, type ) { - - // Shift arguments if data argument was omitted - if ( isFunction( data ) ) { - type = type || callback; - callback = data; - data = undefined; - } - - // The url can be an options object (which then must have .url) - return jQuery.ajax( jQuery.extend( { - url: url, - type: method, - dataType: type, - data: data, - success: callback - }, jQuery.isPlainObject( url ) && url ) ); - }; -} ); - -jQuery.ajaxPrefilter( function( s ) { - var i; - for ( i in s.headers ) { - if ( i.toLowerCase() === "content-type" ) { - s.contentType = s.headers[ i ] || ""; - } - } -} ); - - -jQuery._evalUrl = function( url, options, doc ) { - return jQuery.ajax( { - url: url, - - // Make this explicit, since user can override this through ajaxSetup (trac-11264) - type: "GET", - dataType: "script", - cache: true, - async: false, - global: false, - - // Only evaluate the response if it is successful (gh-4126) - // dataFilter is not invoked for failure responses, so using it instead - // of the default converter is kludgy but it works. - converters: { - "text script": function() {} - }, - dataFilter: function( response ) { - jQuery.globalEval( response, options, doc ); - } - } ); -}; - - -jQuery.fn.extend( { - wrapAll: function( html ) { - var wrap; - - if ( this[ 0 ] ) { - if ( isFunction( html ) ) { - html = html.call( this[ 0 ] ); - } - - // The elements to wrap the target around - wrap = jQuery( html, this[ 0 ].ownerDocument ).eq( 0 ).clone( true ); - - if ( this[ 0 ].parentNode ) { - wrap.insertBefore( this[ 0 ] ); - } - - wrap.map( function() { - var elem = this; - - while ( elem.firstElementChild ) { - elem = elem.firstElementChild; - } - - return elem; - } ).append( this ); - } - - return this; - }, - - wrapInner: function( html ) { - if ( isFunction( html ) ) { - return this.each( function( i ) { - jQuery( this ).wrapInner( html.call( this, i ) ); - } ); - } - - return this.each( function() { - var self = jQuery( this ), - contents = self.contents(); - - if ( contents.length ) { - contents.wrapAll( html ); - - } else { - self.append( html ); - } - } ); - }, - - wrap: function( html ) { - var htmlIsFunction = isFunction( html ); - - return this.each( function( i ) { - jQuery( this ).wrapAll( htmlIsFunction ? html.call( this, i ) : html ); - } ); - }, - - unwrap: function( selector ) { - this.parent( selector ).not( "body" ).each( function() { - jQuery( this ).replaceWith( this.childNodes ); - } ); - return this; - } -} ); - - -jQuery.expr.pseudos.hidden = function( elem ) { - return !jQuery.expr.pseudos.visible( elem ); -}; -jQuery.expr.pseudos.visible = function( elem ) { - return !!( elem.offsetWidth || elem.offsetHeight || elem.getClientRects().length ); -}; - - - - -jQuery.ajaxSettings.xhr = function() { - try { - return new window.XMLHttpRequest(); - } catch ( e ) {} -}; - -var xhrSuccessStatus = { - - // File protocol always yields status code 0, assume 200 - 0: 200, - - // Support: IE <=9 only - // trac-1450: sometimes IE returns 1223 when it should be 204 - 1223: 204 - }, - xhrSupported = jQuery.ajaxSettings.xhr(); - -support.cors = !!xhrSupported && ( "withCredentials" in xhrSupported ); -support.ajax = xhrSupported = !!xhrSupported; - -jQuery.ajaxTransport( function( options ) { - var callback, errorCallback; - - // Cross domain only allowed if supported through XMLHttpRequest - if ( support.cors || xhrSupported && !options.crossDomain ) { - return { - send: function( headers, complete ) { - var i, - xhr = options.xhr(); - - xhr.open( - options.type, - options.url, - options.async, - options.username, - options.password - ); - - // Apply custom fields if provided - if ( options.xhrFields ) { - for ( i in options.xhrFields ) { - xhr[ i ] = options.xhrFields[ i ]; - } - } - - // Override mime type if needed - if ( options.mimeType && xhr.overrideMimeType ) { - xhr.overrideMimeType( options.mimeType ); - } - - // X-Requested-With header - // For cross-domain requests, seeing as conditions for a preflight are - // akin to a jigsaw puzzle, we simply never set it to be sure. - // (it can always be set on a per-request basis or even using ajaxSetup) - // For same-domain requests, won't change header if already provided. - if ( !options.crossDomain && !headers[ "X-Requested-With" ] ) { - headers[ "X-Requested-With" ] = "XMLHttpRequest"; - } - - // Set headers - for ( i in headers ) { - xhr.setRequestHeader( i, headers[ i ] ); - } - - // Callback - callback = function( type ) { - return function() { - if ( callback ) { - callback = errorCallback = xhr.onload = - xhr.onerror = xhr.onabort = xhr.ontimeout = - xhr.onreadystatechange = null; - - if ( type === "abort" ) { - xhr.abort(); - } else if ( type === "error" ) { - - // Support: IE <=9 only - // On a manual native abort, IE9 throws - // errors on any property access that is not readyState - if ( typeof xhr.status !== "number" ) { - complete( 0, "error" ); - } else { - complete( - - // File: protocol always yields status 0; see trac-8605, trac-14207 - xhr.status, - xhr.statusText - ); - } - } else { - complete( - xhrSuccessStatus[ xhr.status ] || xhr.status, - xhr.statusText, - - // Support: IE <=9 only - // IE9 has no XHR2 but throws on binary (trac-11426) - // For XHR2 non-text, let the caller handle it (gh-2498) - ( xhr.responseType || "text" ) !== "text" || - typeof xhr.responseText !== "string" ? - { binary: xhr.response } : - { text: xhr.responseText }, - xhr.getAllResponseHeaders() - ); - } - } - }; - }; - - // Listen to events - xhr.onload = callback(); - errorCallback = xhr.onerror = xhr.ontimeout = callback( "error" ); - - // Support: IE 9 only - // Use onreadystatechange to replace onabort - // to handle uncaught aborts - if ( xhr.onabort !== undefined ) { - xhr.onabort = errorCallback; - } else { - xhr.onreadystatechange = function() { - - // Check readyState before timeout as it changes - if ( xhr.readyState === 4 ) { - - // Allow onerror to be called first, - // but that will not handle a native abort - // Also, save errorCallback to a variable - // as xhr.onerror cannot be accessed - window.setTimeout( function() { - if ( callback ) { - errorCallback(); - } - } ); - } - }; - } - - // Create the abort callback - callback = callback( "abort" ); - - try { - - // Do send the request (this may raise an exception) - xhr.send( options.hasContent && options.data || null ); - } catch ( e ) { - - // trac-14683: Only rethrow if this hasn't been notified as an error yet - if ( callback ) { - throw e; - } - } - }, - - abort: function() { - if ( callback ) { - callback(); - } - } - }; - } -} ); - - - - -// Prevent auto-execution of scripts when no explicit dataType was provided (See gh-2432) -jQuery.ajaxPrefilter( function( s ) { - if ( s.crossDomain ) { - s.contents.script = false; - } -} ); - -// Install script dataType -jQuery.ajaxSetup( { - accepts: { - script: "text/javascript, application/javascript, " + - "application/ecmascript, application/x-ecmascript" - }, - contents: { - script: /\b(?:java|ecma)script\b/ - }, - converters: { - "text script": function( text ) { - jQuery.globalEval( text ); - return text; - } - } -} ); - -// Handle cache's special case and crossDomain -jQuery.ajaxPrefilter( "script", function( s ) { - if ( s.cache === undefined ) { - s.cache = false; - } - if ( s.crossDomain ) { - s.type = "GET"; - } -} ); - -// Bind script tag hack transport -jQuery.ajaxTransport( "script", function( s ) { - - // This transport only deals with cross domain or forced-by-attrs requests - if ( s.crossDomain || s.scriptAttrs ) { - var script, callback; - return { - send: function( _, complete ) { - script = jQuery( " - - - - - - - - - - - -
    - - diff --git a/legacy/jsmetest.htm b/legacy/jsmetest.htm deleted file mode 100644 index 5b5fdd7..0000000 --- a/legacy/jsmetest.htm +++ /dev/null @@ -1,75 +0,0 @@ - - - -Jmol/JME Demo - - - - - - - - - - - -
    -Test of Jmol/JME interface -- switch back and forth between 2D and 3D, changing the model as desired. Status: working; 3D->2D loses stereochemistry. -Requires JSmolJME.js. Code on page: -
    -
-jmol = Jmol.getApplet("jmol", JmolInfo)
-jme = Jmol.getJMEApplet("jme", JMEInfo, jmol);
-
-
    -    		 - -2D -3D -
    - -
    - - diff --git a/legacy/jsmetest2.htm b/legacy/jsmetest2.htm deleted file mode 100644 index 48aa737..0000000 --- a/legacy/jsmetest2.htm +++ /dev/null @@ -1,95 +0,0 @@ - - - -Jmol/JME Demo - - - - - - - - - - - - - - -
    -Test of Jmol/JME interface -- switch back and forth between 2D and 3D, changing the model as desired. -Requires JSmolJME.js. Code on page: -
    -
-jmol = Jmol.getApplet("jmol", JmolInfo)
-jme = Jmol.getJMEApplet("jme", JMEInfo, jmol);
-
-
    -
    		 - -
    - -    		 - -info -clear -no info -
    - -
    -
    -JSME SMILES: -
    -JSmol OpenSMILES: - - diff --git a/legacy/jsmetest3.htm b/legacy/jsmetest3.htm deleted file mode 100644 index 19a67ab..0000000 --- a/legacy/jsmetest3.htm +++ /dev/null @@ -1,124 +0,0 @@ - - - -Jmol/JME Demo - - - - - - - - - - - - -
    -Demonstration of Jmol's native 2D to 3D conversion from JSME without use of the -NCI/CADD server. -Requires JSmolJME.js. - -
    - - - -
    		 - -
    - -    		 - -info -clear -no info -
    -ModelKit on off - -
    - -
    - - -Code on page: -
    -
-
-jmol = Jmol.getApplet("jmol", JmolInfo)
-jme = Jmol.getJMEApplet("jme", JMEInfo);
-
-Jmol.byName = function() {
- jme.loadM || (jme.loadM = jme.__loadModel);
- var s = prompt("Enter a chemical name, SMILES, or other chemical identifier", jme.lastID || "tylenol");
- if (!s)return;
- jme.lastID = s;
- var path = "https://cactus.nci.nih.gov/chemical/structure/"
-	+ encodeURI(s.trim())
-	+ "/file?format=sdf&operator=remove_hydrogens"
- jme.__loadModel = function(data) {jme.loadM.apply(jme,[data]);Jmol.asDrawn();}
- jme._loadFile(path);
-}
-
-Jmol.asDrawn = function() {
-  Jmol.script(jmol, "zap;set echo top left;echo working...;refresh;load DATA \"test\"" + jme._applet.jmeFile() + "end \"test\"");
-}	
-
-
-
    - - - - - - - diff --git a/legacy/jsmol.htm b/legacy/jsmol.htm deleted file mode 100644 index d0097f5..0000000 --- a/legacy/jsmol.htm +++ /dev/null @@ -1,310 +0,0 @@ - - - - -JSmol -- Jmol/HTML5 Demo - - - - - - - - - - - - - -
    JSmol is an - HTML5/Java-switchable version of Jmol. For a zip file - containing all the files in this directory, see https://chemapps.stolaf.edu/jmol/zip/Jmol.zip. - - This page demonstrates Jmol using HTML5, Java, or WebGL. Credits: - WebGL interface written by Takanori Nakane. Java2Script - written by Zhou Renjian, et al. Jzlib written by Atsuhiko - Yamanaka.
    -

    open... console image display - faster - sharper - large - small -
    platformSpeed: 8 7 6 5 4 3 2 1
    info show clear hide
    - spacefill - wire - ball&stick - cartoons - fancy - not - flat - -
    - color - atomno color - cpk color - structure
    isosurface - vdw off - mep - translucent - opaque - - -
    labels on - off - echo - larger - smaller - -     		Try various buttons. If anything doesn't - work please let me know. -
    -
    Enter "!" and a - command into the search box and press ENTER or open the applet - console to execute a script command. -
    -
    - - - - - - -

    keyword searches
    =caffeine? - (RCSB)
    =1blu? - (RCSB)
    =1crn? - (RCSB)

    JSmol/Java -
    JSmol/HTML5
    - JSmol/WebGL
    		this-domain calls
    swipe - gesture test
    EDS - map test
    2.2MB - EDM test
    local file reading writing - saving(PNGJ) -
    make - a nanotube
    minimize - drag-minimize - !quit -
    flexible - fit
    PyMOL - session - dna PP - 2

    navigate - trace C6H12_nocompare - C6H12_compare -
    estron.cml - vasp.xml - water.xodydata -
    thread - test
    echo/surface - test
    pause resume
    - !quit !exit
    - moveto -
    delay/hover -
    animation -
    spin/vibration -
    mo - homo SQUARED
    load - data/1hxw.png (image)
    - load - data/square_planar.spartan
    load - data/water.xyz.gz
    load - data/no2_nbo.log.gz
    pmesh - "data/sage.pmesh"
    sage.zip -
    load - data/caffeine.mol
    isosurface - "caffeine.jvxl"
    load - data/1crn.pdb
    load - =1crn.mmtf
    load - data/k04041.cif {1 1 1}
    load - data/cl2o.gamess
    (load - +) mo homo
    mo - lumo mesh - fill -

    image - x - 0.5 x - 1.0 x - 2.0 off - on - front - mid - back -

    cyclflip2.spt - !quit
    -
    		direct database calls(unless - MSIE) -
    load - $caffeine (from NCI)
    load - =1blu (from RCSB)
    load - =1d66 (from RCSB)
    load - =4tra (from RCSB)
    load - :1983 (PubChem CID)
    load - :aspirin (PubChem name)
    load - :smiles:CC/C=C/CC (PubChem SMILES)
    load - $CC/C=C/CC (NCI SMILES)
    load - :caffeine (PubChem, with mep)
    load - $caffeine (NCI, with MMFF94 mep)
    load - ==HEM (RCSB ligand)
    - - diff --git a/legacy/jsmola.htm b/legacy/jsmola.htm deleted file mode 100644 index 4c30cf5..0000000 --- a/legacy/jsmola.htm +++ /dev/null @@ -1,113 +0,0 @@ - - -HTML5-only AstexViewer test - - - - - - - - - - - - -
    -
    - - - - -faster -sharper -
    -info show -clear -hide - -    		 -

    - - -This page is under development. It is a test of porting OpenAstexViewer to JavaScript. As of July 24, 2014, OpenAstexViewer/HTML5 is loading small molecules -from NCI and PubChem, reading PDB files from RCSB (San Diego), reading mmCIF files from EBI (Cambridge, UK), creating surfaces, and drawing bonds, atoms, and -cartoons. -

    -Use the search box to load a new molecule via one of the four databases. Enter commands into the text area and press EXECUTE to execute an OpenAstexViewer script command. -     - - -

    -
    -surface -solid true s red all; (takes a few seconds) -
    -surface -solid false s orange all; -
    -display sticks all;display lines none; -
    -clip 5; -clip 10; -clip 100; -
    secstruc all;schematic -name ts -colorbyss true all;display lines none; -
    background white; -background black; -
    -
    Enter commands here, terminated with semicolons: -
    - - -
    -
    - - - diff --git a/legacy/jsmolgl.htm b/legacy/jsmolgl.htm deleted file mode 100644 index 4a57692..0000000 --- a/legacy/jsmolgl.htm +++ /dev/null @@ -1,262 +0,0 @@ - - - - -JSmol -- Jmol/HTML5 Demo - - - - - - - - - -
    -JSmol is an HTML5-only version of Jmol. For a zip file containing all the files in this directory, -see https://chemapps.stolaf.edu/jmol/zip/Jmol.zip. - -This page demonstrates HTML5-only Jmol. See test2.htm for a version that can use the signed Jmol applet, the unsigned Jmol applet, or JavaScript/HTML5 with or without WebGL. -Credits: -WebGL interface written by Takanori Nakane. -Java2Script written by Zhou Renjian, et al. -Jzlib written by Atsuhiko Yamanaka. -
    -
    -
    -console -image -display -faster -sharper -
    -platformSpeed: -8 -7 -6 -5 -4 -3 -2 -1 -
    -info show -clear -hide - -
    spacefill -wire -ball&stick -cartoons -fancy -not -flat - -
    color atomno -color cpk -color structure -
    -isosurface vdw -off -mep -translucent -opaque - - -
    -labels on -off -echo -larger -smaller - -    		 -Try various buttons. If anything doesn't work please let me know. -

    - - -Enter "!" and a command into the search box and press ENTER or open the applet console to execute a script command. - -

    -
    -
    - -keyword searches -
    - =caffeine? (RCSB) -
    - =1blu? (RCSB) -
    - =1crn? (RCSB) -
    -
    - JSmol/Java -
    - JSmol/HTML5 -
    - - -    		 - this-domain calls -
    - 2.2MB EDM test -
    - local file reading writing - saving(PNGJ) -
    - make a nanotube -
    - minimize - drag-minimize - !quit -
    - flexible fit -
    - PyMOL session - dna -
    - estron.cml - vasp.xml - water.xodydata -
    - thread test -
    - echo/surface test -
    - pause - resume -
    - !quit - !exit -
    - moveto -
    - delay/hover -
    - animation -
    - spin/vibration -
    - mo homo SQUARED -
    - load data/1hxw.png (image) -
    - load data/square_planar.spartan -
    - load data/water.xyz.gz -
    - load data/no2_nbo.log.gz -
    - pmesh "data/sage.pmesh" -
    - load data/caffeine.mol -
    - isosurface "caffeine.jvxl" -
    - load data/1crn.pdb -
    - load data/k04041.cif {1 1 1} -
    - load data/cl2o.gamess -
    - (load +) mo homo -
    - mo lumo - mesh - fill -
    -
    - image - x 0.5 - x 1.0 - x 2.0 - off - on - front - mid - back -
    -
    - cyclflip2.spt - !quit -
    -
    - -     		- direct database calls(unless MSIE) -
    - load $caffeine (from NCI) -
    - load =1blu (from RCSB) -
    - load =1d66 (from RCSB) -
    - load =4tra (from RCSB) -
    - load :1983 (PubChem CID) -
    - load :aspirin (PubChem name) -
    - load :smiles:CC/C=C/CC (PubChem SMILES) -
    - load $CC/C=C/CC (NCI SMILES) -
    - load :caffeine (PubChem, with mep) -
    - load $caffeine (NCI, with MMFF94 mep) -
    - load ==HEM (RCSB ligand) - -
    -
    - - diff --git a/legacy/jsv.htm b/legacy/jsv.htm deleted file mode 100644 index 6c342fd..0000000 --- a/legacy/jsv.htm +++ /dev/null @@ -1,71 +0,0 @@ - - - - - - - - - - -
    -
    -
    - - - diff --git a/legacy/jsv_jme.htm b/legacy/jsv_jme.htm deleted file mode 100644 index 0419275..0000000 --- a/legacy/jsv_jme.htm +++ /dev/null @@ -1,228 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver Demo II - - - - - - - - - - - - - - - - - - - - -
    - - - - -
    - - -
    -Name It! -Capture Image -
    -
    - -
    -
    - -    		 - -
    - Enter an identifier such as a chemical name or SMILES string, or enable editing and draw a compound. -Then click -to see a simulated spectrum. Or load your own spectrum by dragging a file into the blue box or using -a right-click to access the pop-up menu. -
    -
    -To select atoms on the structure, click from the menu, then click on an atom. -To select a peak, just click on it. Clickable peaks are the ones with a red tab at the top. -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -and Lausanne, Switzerland (nmrdb, for structure-to-spectrum). -     - -
    -    		 -
    - -
    -info -clear -spectrum -integration - (drag to zoom; right-click for menu; note that OH and NH may not be shown) -
    -
    - -RSC SpectraSchool Assigned Spectra Examples: -IPA-1HNMR -IPA-13CNMR -TCB-1HNMR -TCB-13CNMR -carvone-IR -carvone-MS - - - -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - -
    -
    - - diff --git a/legacy/jsv_mol.htm b/legacy/jsv_mol.htm deleted file mode 100644 index a2ff782..0000000 --- a/legacy/jsv_mol.htm +++ /dev/null @@ -1,111 +0,0 @@ - - - - - - - - - - - - - - - - -
    -
    -    		 -
    -
    -grid on grid off -show peak list -show info - - - diff --git a/legacy/jsv_predict.htm b/legacy/jsv_predict.htm deleted file mode 100644 index 10a43be..0000000 --- a/legacy/jsv_predict.htm +++ /dev/null @@ -1,128 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - -
    -
    - -    		 - - -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -
    It loads slowly because it is a test page; it will load much faster when not in testing. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - - -
    -
    - - diff --git a/legacy/jsv_predict2.htm b/legacy/jsv_predict2.htm deleted file mode 100644 index 27e5fe8..0000000 --- a/legacy/jsv_predict2.htm +++ /dev/null @@ -1,216 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - - - - - - -
    - - - - -
    -
    - -
    -
    - -    		 - -
    - - - -
    -    		 -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -
    Note that the three applets can be combined easily in any combination. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - -
    -
    - - diff --git a/legacy/jsv_predict_test.htm b/legacy/jsv_predict_test.htm deleted file mode 100644 index 6abd5c7..0000000 --- a/legacy/jsv_predict_test.htm +++ /dev/null @@ -1,192 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    - - - - -
    -
    - -
    -
    - -    		 - -
    - - - -
    -    		 -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -
    Note that the three applets can be combined easily in any combination. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - -
    -
    - - diff --git a/legacy/jsvtest.htm b/legacy/jsvtest.htm deleted file mode 100644 index aea35f9..0000000 --- a/legacy/jsvtest.htm +++ /dev/null @@ -1,142 +0,0 @@ - - - -Jmol/JSpecView Test 2 - full Object implementation - - - - - - - - - - -
    - - - - - - - - - -
    -Get Data Types -
    -
    - - -    		 - - - -
    -aquation20.jdx -cx1.jdx -t6.jdx -t.jdx -pimentoGCMS2 -sample 78 1HNMR -sample 78 COSY -
    -Click on an H or C atom or select an IR mode. Once a spectrum is showing, you can click on selected regions as well, and there is a context menu (right-click) as well there. For 2D spectra, click on the spectrum, then use CTRL + to increase the contrast. - - - - -
    - - - - diff --git a/legacy/klotho.htm b/legacy/klotho.htm deleted file mode 100644 index 9a77fe2..0000000 --- a/legacy/klotho.htm +++ /dev/null @@ -1,533 +0,0 @@ - - - -Klotho Biochemicals in Jmol - - - - - - - - -

    Klotho Biochemicals in Jmol

    - -
    - -
    -
    - -
    -
    - - - - -    		 -
    -    		 -
    - - - - -
    - - - - -
    - - \ No newline at end of file diff --git a/legacy/klotho/index.htm b/legacy/klotho/index.htm deleted file mode 100644 index 75bc396..0000000 --- a/legacy/klotho/index.htm +++ /dev/null @@ -1,531 +0,0 @@ - - - -Klotho Biochemicals in Jmol - - - - - - - - -

    Klotho Biochemicals in Jmol

    - -
    - -
    -
    - -
    -
    - - - - -    		 -
    -
    - - - - -
    - - - - -
    - - \ No newline at end of file diff --git a/legacy/klotho/klotho.js b/legacy/klotho/klotho.js deleted file mode 100644 index 85df52d..0000000 --- a/legacy/klotho/klotho.js +++ /dev/null @@ -1,468 +0,0 @@ -addC("1,2-dichloroethane.pdb","meta") -addC("1,3-bisphospho-D-glycerate.pdb","carb") -addC("17-alpha-hydroxyprogesterone.pdb","steroid") -addC("1-L-myo-inositol-5-phosphate.pdb","carb") -addC("2,3-bisphospho-D-glycerate.pdb","carb") -addC("2,3-diketo-L-gulonate.pdb","carb") -addC("2,4-dihydroxy-6-amino-1,3,5-triazine.pdb","nucl") -addC("2,4-dihydroxy-6-N-ethyl-amino-1,3,5-triazine.pdb","nucl") -addC("21-deoxycortisol.pdb","steroid") -addC("2-amino-2-deoxy-D-glucose.pdb","carb") -addC("2-chloro-4,6-diamino-1,3,5-triazine.pdb","nucl") -addC("2-chloro-4,6-dihydroxy-1,3,5-triazine.pdb","nucl") -addC("2-chloro-4-hydroxy-6-amino-1,3,5-triazine.pdb","nucl") -addC("2-chloroethanol.pdb","meta") -addC("2-hydroxy-2-yl-glutarate.pdb","carb") -addC("2-hydroxy-4,6-diamino-1,3,5-triazine.pdb","nucl") -addC("2-hydroxyglutarate.pdb","carb") -addC("2-hydroxyglutarate_thiamine-pyrophosphate.pdb","cofactor") -addC("2-keto-3-deoxy-D-arabino-heptulosonate-7-phosphate.pdb","carb") -addC("2-keto-3-deoxy-D-glucarate.pdb","carb") -addC("2-keto-3-deoxy-D-gluconate.pdb","carb") -addC("2-keto-L-gulono-1,4-lactone.pdb","carb") -addC("2-methyl-4-amino-5-hydroxymethyl-pyrimidine.pdb","nucl") -addC("2-methyl-4-amino-5-methandiyl-pyrimidine.pdb","nucl") -addC("2-phospho-D-glycerate.pdb","carb") -addC("2R,3S-isocitrate.pdb","meta") -addC("3-amino-isobutyrate.pdb","meta") -addC("3-dehydroquinate.pdb","meta") -addC("3-dehydroshikimate.pdb","meta") -addC("3-keto-adipate.pdb","meta") -addC("3-keto-adipyl-CoA.pdb","meta") -addC("3-keto-L-gulonate.pdb","carb") -addC("3-ketothreonate.pdb","carb") -addC("3-methyladenine.pdb","nucl") -addC("3-phospho-D-glycerate.pdb","carb") -addC("4-hydroxybutyr-4-yl_acid.pdb","meta") -addC("4-hydroxybutyric_acid_thiamine-pyrophosphate.pdb","cofactor") -addC("4-methyl-5-2-hydroxyethyl-thiazole.pdb","meta") -addC("5,6-dihydrouracil.pdb","nucl") -addC("5-amino-4-imidazolecarboxamideriboside-5-triphosphate.pdb","meta") -addC("5-amino-4-imidazolylcarboxamide.pdb","meta") -addC("5-aminoimidazol-1-yl-4-carboxylate.pdb","meta") -addC("5-aminoimidazole.pdb","meta") -addC("5-aminoimidazole-4-carboxylate.pdb","meta") -addC("5-beta-perhydrocyclopentanophenanthrene.pdb","steroid") -addC("5-bromouracil.pdb","nucl") -addC("5-enolpyruvylshikimate-3-phosphate.pdb","meta") -addC("5-hydroxymethylcytosine.pdb","nucl") -addC("5-keto-4-deoxy-D-glucarate.pdb","carb") -addC("5-methylcytosine.pdb","nucl") -addC("5-phospho-alpha-D-ribosyl-1-pyrophosphate.pdb","carb") -addC("5-phosphoribosyl-4-carboxamide-5-aminoimidazole.pdb","nucl") -addC("5-phosphoribosyl-4-carboxamide-5-formamidoimidazole.pdb","nucl") -addC("5-phosphoribosyl-4-N-succinocarboxamide-5-aminoimidazole.pdb","nucl") -addC("5-phosphoribosyl-5-aminoimidazole.pdb","nucl") -addC("5-phosphoribosyl-5-aminoimidazole-4-carboxylate.pdb","nucl") -addC("5-phosphoribosyl-glycinamide.pdb","nucl") -addC("5-phosphoribosyl-N-formylglycinamide.pdb","nucl") -addC("5-phosphoribosyl-N-formylglycinamidine.pdb","nucl") -addC("5-phosphoryl-beta-D-ribosylamine.pdb","carb") -addC("6-deoxy-alpha-D-allopyranose.pdb","carb") -addC("6-deoxy-alpha-D-altropyranose.pdb","carb") -addC("6-deoxy-alpha-D-glucopyranose.pdb","carb") -addC("6-deoxy-alpha-D-gulopyranose.pdb","carb") -addC("6-deoxy-alpha-D-idopyranose.pdb","carb") -addC("6-deoxy-alpha-D-talopyranose.pdb","carb") -addC("6-deoxy-alpha-L-talopyranose.pdb","carb") -addC("6-deoxy-beta-D-allopyranose.pdb","carb") -addC("6-deoxy-beta-D-altropyranose.pdb","carb") -addC("6-deoxy-beta-D-glucopyranose.pdb","carb") -addC("6-deoxy-beta-D-gulopyranose.pdb","carb") -addC("6-deoxy-beta-D-idopyranose.pdb","carb") -addC("6-deoxy-beta-D-talopyranose.pdb","carb") -addC("6-deoxy-D-allose.pdb","carb") -addC("6-deoxy-D-altrose.pdb","carb") -addC("6-deoxy-D-glucose.pdb","carb") -addC("6-deoxy-D-gulose.pdb","carb") -addC("6-deoxy-D-talose.pdb","carb") -addC("6-deoxy-L-talose.pdb","carb") -addC("8-azaguanine.pdb","nucl") -addC("8-oxy-caffeine.pdb","meta") -addC("acetate.pdb","meta") -addC("acetyl-CoA.pdb","meta") -addC("adenine.pdb","nucl") -addC("adenosine.pdb","nucl") -addC("ADP.pdb","nucl") -addC("aldosterone.pdb","steroid") -addC("alpha-D-allo-heptulopyranose.pdb","carb") -addC("alpha-D-allopyranose.pdb","carb") -addC("alpha-D-arabinofuranose.pdb","carb") -addC("alpha-D-arabinopyranose.pdb","carb") -addC("alpha-D-erythrofuranose.pdb","carb") -addC("alpha-D-erythro-pentulofuranose.pdb","carb") -addC("alpha-D-fructofuranose.pdb","carb") -addC("alpha-D-fucopyranose.pdb","carb") -addC("alpha-D-galactopyranose.pdb","carb") -addC("alpha-D-galacturonopyranose.pdb","carb") -addC("alpha-D-galacturonopyranose-1-phosphate.pdb","carb") -addC("alpha-D-glucopyranose.pdb","carb") -addC("alpha-D-glucuronopyranose.pdb","carb") -addC("alpha-D-glucuronopyranose-1-phosphate.pdb","carb") -addC("alpha-D-gulopyranose.pdb","carb") -addC("alpha-D-idopyranose.pdb","carb") -addC("alpha-D-lyxofuranose.pdb","carb") -addC("alpha-D-lyxopyranose.pdb","carb") -addC("alpha-D-mannopyranose.pdb","carb") -addC("alpha-D-psicopyranose.pdb","carb") -addC("alpha-D-rhamnopyranose.pdb","carb") -addC("alpha-D-ribofuranose.pdb","carb") -addC("alpha-D-ribopyranose.pdb","carb") -addC("alpha-D-sedoheptulopyranose.pdb","carb") -addC("alpha-D-tagatopyranose.pdb","carb") -addC("alpha-D-talo-heptulopyranose.pdb","carb") -addC("alpha-D-talopyranose.pdb","carb") -addC("alpha-D-threofuranose.pdb","carb") -addC("alpha-D-xylofuranose.pdb","carb") -addC("alpha-D-xylopyranose.pdb","carb") -addC("alpha-D-xylopyranose-1-phosphate.pdb","carb") -addC("alpha-ketoglutaramate.pdb","carb") -addC("alpha-ketoglutarate.pdb","carb") -addC("alpha-L-arabinopyranose.pdb","carb") -addC("alpha-L-erythrofuranose.pdb","carb") -addC("alpha-L-fucopyranose.pdb","carb") -addC("alpha-L-galactopyranose.pdb","carb") -addC("alpha-L-lyxopyranose.pdb","carb") -addC("alpha-L-rhamnopyranose.pdb","carb") -addC("alpha-L-ribopyranose.pdb","carb") -addC("alpha-L-sorbopyranose.pdb","carb") -addC("alpha-L-threofuranose.pdb","carb") -addC("alpha-L-xylopyranose.pdb","carb") -addC("aminoacid_D_backbone.pdb","amino") -addC("aminoacid_L_backbone.pdb","amino") -addC("AMP.pdb","nucl") -addC("anthranilate.pdb","meta") -addC("arachidate.pdb","lipid") -addC("arachidonate.pdb","lipid") -addC("ATP.pdb","nucl") -addC("atrazine.pdb","meta") -addC("barbiturate.pdb","meta") -addC("behenate.pdb","lipid") -addC("beta-D-allopyranose.pdb","carb") -addC("beta-D-altro-3-heptulopyranose.pdb","carb") -addC("beta-D-arabinofuranose.pdb","carb") -addC("beta-D-arabinopyranose.pdb","carb") -addC("beta-D-erythrofuranose.pdb","carb") -addC("beta-D-fructofuranose.pdb","carb") -addC("beta-D-fructofuranose-1,6-bisphosphate.pdb","carb") -addC("beta-D-fructofuranose-6-phosphate.pdb","carb") -addC("beta-D-fructopyranose.pdb","carb") -addC("beta-D-fucopyranose.pdb","carb") -addC("beta-D-galactopyranose.pdb","carb") -addC("beta-D-glucopyranose.pdb","carb") -addC("beta-D-glucopyranose-1,6-bisphosphate.pdb","carb") -addC("beta-D-glucopyranose-1-phosphate.pdb","carb") -addC("beta-D-glucopyranose-6-phosphate.pdb","carb") -addC("beta-D-gulopyranose.pdb","carb") -addC("beta-D-idopyranose.pdb","carb") -addC("beta-D-lyxofuranose.pdb","carb") -addC("beta-D-lyxopyranose.pdb","carb") -addC("beta-D-manno-heptulopyranose.pdb","carb") -addC("beta-D-mannopyranose.pdb","carb") -addC("beta-D-rhamnopyranose.pdb","carb") -addC("beta-D-ribofuranose.pdb","carb") -addC("beta-D-ribopyranose.pdb","carb") -addC("beta-D-tagatopyranose.pdb","carb") -addC("beta-D-talopyranose.pdb","carb") -addC("beta-D-threofuranose.pdb","carb") -addC("beta-D-threo-pentulofuranose.pdb","carb") -addC("beta-D-xylopyranose.pdb","carb") -addC("beta-estradiol.pdb","steroid") -addC("beta-L-arabinopyranose.pdb","carb") -addC("beta-L-arabinopyranose-1-phosphate.pdb","carb") -addC("beta-L-erythrofuranose.pdb","carb") -addC("beta-L-lyxopyranose.pdb","carb") -addC("beta-L-ribopyranose.pdb","carb") -addC("beta-L-threofuranose.pdb","carb") -addC("beta-L-xylopyranose.pdb","carb") -addC("beta-mercaptoethylamine.pdb","meta") -addC("biuret.pdb","meta") -addC("caffeine.pdb","meta") -addC("cAMP.pdb","nucl") -addC("catechol.pdb","meta") -addC("CDP.pdb","nucl") -addC("ceramide.pdb","lipid") -addC("chloroacetaldehyde.pdb","meta") -addC("chloroacetic_acid.pdb","meta") -addC("choline.pdb","meta") -addC("chorismate.pdb","meta") -addC("cis-aconitate.pdb","meta") -addC("citrate.pdb","meta") -addC("CMP.pdb","nucl") -addC("coenzymeA.pdb","cofactor") -addC("corticosterone.pdb","steroid") -addC("cortisol.pdb","steroid") -addC("CTP.pdb","nucl") -addC("cyanuric_acid.pdb","meta") -addC("cytidine.pdb","nucl") -addC("cytosine.pdb","nucl") -addC("D-3-allohydroxyproline.pdb","amino") -addC("D3HI_HUMAN.pdb","peptide") -addC("D-3-hydroxyproline.pdb","amino") -addC("D-4-allohydroxyproline.pdb","amino") -addC("D-4-hydroxyproline.pdb","amino") -addC("dADP.pdb","nucl") -addC("D-alanine.pdb","amino") -addC("D-allo-heptulose.pdb","carb") -addC("D-allose.pdb","carb") -addC("D-altrose.pdb","carb") -addC("dAMP.pdb","nucl") -addC("D-arabinose.pdb","carb") -addC("D-arginine.pdb","amino") -addC("D-asparagine.pdb","amino") -addC("D-aspartate.pdb","amino") -addC("dATP.pdb","nucl") -addC("dCDP.pdb","nucl") -addC("dCMP.pdb","nucl") -addC("dCTP.pdb","nucl") -addC("D-cysteine.pdb","amino") -addC("deethylatrazine.pdb","meta") -addC("deoxyadenosine.pdb","nucl") -addC("deoxycytidine.pdb","nucl") -addC("deoxyguanosine.pdb","nucl") -addC("deoxyinosine.pdb","nucl") -addC("deoxyuridine.pdb","nucl") -addC("deoxyxanthosine.pdb","nucl") -addC("D-erythrose.pdb","carb") -addC("D-erythrulose.pdb","carb") -addC("D-fructose.pdb","carb") -addC("D-fucose.pdb","carb") -addC("D-galactose.pdb","carb") -addC("dGDP.pdb","nucl") -addC("D-glucarate.pdb","carb") -addC("D-glucitol.pdb","carb") -addC("D-gluconate.pdb","carb") -addC("D-glucose.pdb","carb") -addC("D-glucuronate.pdb","carb") -addC("D-glucurono-3,6-lactone.pdb","carb") -addC("D-glutamate.pdb","amino") -addC("D-glutamine.pdb","amino") -addC("D-glyceraldehyde.pdb","carb") -addC("D-glyceraldehyde-3-phosphate.pdb","carb") -addC("D-glycerate.pdb","carb") -addC("D-glycero-alpha-D-gluco-heptopyranose.pdb","carb") -addC("D-glycero-alpha-D-manno-heptopyranose.pdb","carb") -addC("D-glycero-beta-D-manno-heptopyranose.pdb","carb") -addC("D-glycero-D-galacto-heptose.pdb","carb") -addC("D-glycero-D-gluco-heptose.pdb","carb") -addC("D-glycero-D-manno-heptose.pdb","carb") -addC("dGMP.pdb","nucl") -addC("dGTP.pdb","nucl") -addC("D-gulose.pdb","carb") -addC("D-histidine.pdb","amino") -addC("D-idose.pdb","carb") -addC("dIDP.pdb","nucl") -addC("dihydro-thymine.pdb","cofactor") -addC("dihydroxyacetone.pdb","carb") -addC("dihydroxyacetone_phosphate.pdb","carb") -addC("dIMP.pdb","nucl") -addC("D-isoleucine.pdb","amino") -addC("dITP.pdb","nucl") -addC("D-leucine.pdb","amino") -addC("D-lysine.pdb","amino") -addC("D-lyxose.pdb","carb") -addC("D-manno-heptulose.pdb","carb") -addC("D-mannose.pdb","carb") -addC("D-methionine.pdb","amino") -addC("D-phenylalanine.pdb","amino") -addC("D-proline.pdb","amino") -addC("D-psicose.pdb","carb") -addC("D-ribose.pdb","carb") -addC("D-ribulose.pdb","carb") -addC("D-serine.pdb","amino") -addC("D-sorbose.pdb","carb") -addC("D-tagatose.pdb","carb") -addC("D-talo-heptulose.pdb","carb") -addC("D-talose.pdb","carb") -addC("D-tartarate.pdb","meta") -addC("D-threonine.pdb","amino") -addC("D-threose.pdb","carb") -addC("D-tryptophan.pdb","amino") -addC("D-tyrosine.pdb","amino") -addC("dUDP.pdb","nucl") -addC("dUMP.pdb","nucl") -addC("dUTP.pdb","nucl") -addC("D-valine.pdb","amino") -addC("dXDP.pdb","nucl") -addC("dXMP.pdb","nucl") -addC("dXTP.pdb","nucl") -addC("D-xylose.pdb","carb") -addC("D-xylulose.pdb","carb") -addC("EOSI_HUMAN.pdb","peptide") -addC("estrone.pdb","steroid") -addC("ethylamine.pdb","meta") -addC("FAD.pdb","cofactor") -addC("formate.pdb","meta") -addC("formyl-CoA.pdb","meta") -addC("fumarate.pdb","meta") -addC("GDP.pdb","nucl") -addC("glycerol.pdb","carb") -addC("glycine.pdb","amino") -addC("glycolate.pdb","carb") -addC("glyoxylate.pdb","carb") -addC("glyphosate.pdb","carb") -addC("GMP.pdb","nucl") -addC("GRWM_HUMAN.pdb","peptide") -addC("GTP.pdb","nucl") -addC("guanine.pdb","nucl") -addC("guanosine.pdb","nucl") -addC("H2O.pdb","meta") -addC("hydroxyatrazine.pdb","meta") -addC("hypoxanthine.pdb","nucl") -addC("IDP.pdb","nucl") -addC("imidazole.pdb","meta") -addC("IMP.pdb","nucl") -addC("inosine.pdb","nucl") -addC("isopropylammelide.pdb","meta") -addC("itaconate.pdb","meta") -addC("ITP.pdb","nucl") -addC("L-3-allohydroxyproline.pdb","amino") -addC("L-3-hydroxyproline.pdb","amino") -addC("L-4-allohydroxyproline.pdb","amino") -addC("L-4-hydroxyproline.pdb","amino") -addC("L-alanine.pdb","amino") -addC("L-arabinose.pdb","carb") -addC("L-arabitol.pdb","carb") -addC("L-arginine.pdb","amino") -addC("L-ascorbate.pdb","meta") -addC("L-asparagine.pdb","amino") -addC("L-aspartate.pdb","amino") -addC("laurate.pdb","lipid") -addC("L-cysteine.pdb","amino") -addC("L-dehydroascorbate.pdb","meta") -addC("L-erythroascorbate.pdb","meta") -addC("L-erythrose.pdb","carb") -addC("L-fucose.pdb","carb") -addC("L-glucarate.pdb","carb") -addC("L-glutamate.pdb","amino") -addC("L-glutamine.pdb","amino") -addC("L-glyceraldehyde.pdb","carb") -addC("L-glycerate.pdb","carb") -addC("L-glycero-D-manno-heptose.pdb","carb") -addC("L-glycerol-3-phosphate.pdb","carb") -addC("L-gulitol.pdb","carb") -addC("L-gulonate.pdb","carb") -addC("L-gulono-1,4-lactone.pdb","carb") -addC("L-gulose.pdb","carb") -addC("L-histidine.pdb","amino") -addC("lignocerate.pdb","lipid") -addC("linoleate.pdb","lipid") -addC("linolenate.pdb","lipid") -addC("L-isoleucine.pdb","amino") -addC("L-leucine.pdb","amino") -addC("L-lysine.pdb","amino") -addC("L-lyxonate.pdb","carb") -addC("L-malate.pdb","carb") -addC("L-methionine.pdb","amino") -addC("L-phenylalanine.pdb","amino") -addC("L-proline.pdb","amino") -addC("L-rhamnose.pdb","carb") -addC("L-ribulose.pdb","carb") -addC("L-ribulose-5-phosphate.pdb","carb") -addC("L-serine.pdb","amino") -addC("L-sorbose.pdb","carb") -addC("L-tartarate.pdb","meta") -addC("L-threonate.pdb","carb") -addC("L-threonine.pdb","amino") -addC("L-threose.pdb","carb") -addC("L-tryptophan.pdb","amino") -addC("L-tyrosine.pdb","amino") -addC("L-valine.pdb","amino") -addC("L-xylonate.pdb","carb") -addC("L-xylulose-5-phosphate.pdb","carb") -addC("malonate.pdb","meta") -addC("meso-tartarate.pdb","meta") -addC("muconate.pdb","meta") -addC("myo-inositol.pdb","carb") -addC("myo-inosose-2.pdb","carb") -addC("myristate.pdb","lipid") -addC("N10-formyl-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N5,N10-methenyl-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N5,N10-methylene-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N5-formimino-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N5-formyl-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N5-methyl-5,6,7,8-tetrahydrofolate.pdb","cofactor") -addC("N-acetyl-D-glucosamine.pdb","carb") -addC("N-acetyl-D-glucosamine-1-phosphate.pdb","carb") -addC("N-acetyl-D-glucosamine-1-yl.pdb","carb") -addC("N-acetyl-D-mannosamine.pdb","carb") -addC("N-acetyl-D-mannosamine-6-phosphate.pdb","carb") -addC("N-acetyl-neuraminate.pdb","carb") -addC("N-acetyl-neuraminate-9-phosphate.pdb","carb") -addC("NAD+.pdb","cofactor") -addC("NADH.pdb","cofactor") -addC("NADP+.pdb","cofactor") -addC("NADPH.pdb","cofactor") -addC("N-methyl-acetamide.pdb","meta") -addC("oleate.pdb","lipid") -addC("orotate.pdb","nucl") -addC("orotidine-5-phosphate.pdb","nucl") -addC("oxalate.pdb","meta") -addC("oxaloacetate.pdb","meta") -addC("oxalosuccinate.pdb","meta") -addC("oxalyl.pdb","meta") -addC("oxalyl-CoA.pdb","meta") -addC("palmitate.pdb","lipid") -addC("palmitoleate.pdb","lipid") -addC("PBP_HUMAN.pdb","peptide") -addC("peptide_backbone.pdb","amino") -addC("peptide_end.pdb","amino") -addC("peptide_start.pdb","amino") -addC("perhydrocyclopentanophenanthrene.pdb","steroid") -addC("phosphoenolpyruvate.pdb","meta") -addC("Pi.pdb","meta") -addC("prephenate.pdb","meta") -addC("progesterone.pdb","steroid") -addC("purine.pdb","nucl") -addC("pyrimidine.pdb","nucl") -addC("pyrimidinyl.pdb","nucl") -addC("pyruvate.pdb","meta") -addC("quinate.pdb","meta") -addC("riboflavin.pdb","cofactor") -addC("ribosylthymine.pdb","nucl") -addC("R-pantothenate.pdb","cofactor") -addC("rTDP.pdb","nucl") -addC("rTMP.pdb","nucl") -addC("rTTP.pdb","nucl") -addC("sarcosine.pdb","amino") -addC("sedoheptulose.pdb","carb") -addC("shikimate.pdb","meta") -addC("shikimate-3-phosphate.pdb","meta") -addC("sphingomyelin.pdb","lipid") -addC("sphingosine.pdb","lipid") -addC("stearate.pdb","lipid") -addC("stearyl-linolenyl-phosphatidate.pdb","lipid") -addC("stearyl-oleyl-phosphatidylcholine.pdb","lipid") -addC("succinyl-CoA.pdb","meta") -addC("TDP.pdb","nucl") -addC("testosterone.pdb","steroid") -addC("tetrahydrofolate.pdb","cofactor") -addC("theobromine.pdb","nucl") -addC("theophylline.pdb","nucl") -addC("thiamine.pdb","cofactor") -addC("thiamine-pyrophosphate.pdb","cofactor") -addC("thymidine.pdb","nucl") -addC("thymine.pdb","nucl") -addC("TMP.pdb","nucl") -addC("TTP.pdb","nucl") -addC("TUFT_HUMAN.pdb","peptide") -addC("UDP.pdb","nucl") -addC("UDP-alpha-D-galacturonopyranose.pdb","carb_nucl") -addC("UDP-alpha-D-glucuronopyranose.pdb","carb_nucl") -addC("UDP-alpha-D-xylopyranose.pdb","carb_nucl") -addC("UDP-beta-L-arabinopyranose.pdb","carb_nucl") -addC("UDP-N-acetyl-alpha-D-glucosaminopyranose.pdb","carb_nucl") -addC("UMP.pdb","nucl") -addC("UMP-nonresonant-terminal-oxygen.pdb","nucl") -addC("uracil.pdb","nucl") -addC("uracyl.pdb","nucl") -addC("urea.pdb","meta") -addC("uric_acid.pdb","nucl") -addC("uridine.pdb","nucl") -addC("UTP.pdb","nucl") -addC("xanthine.pdb","nucl") -addC("xanthosine.pdb","nucl") -addC("XDP.pdb","nucl") -addC("XMP.pdb","nucl") -addC("XTP.pdb","nucl") -addC("xylitol.pdb","carb") diff --git a/legacy/klotho/klotho.xls b/legacy/klotho/klotho.xls deleted file mode 100644 index ab70a0e..0000000 Binary files a/legacy/klotho/klotho.xls and /dev/null differ diff --git a/legacy/klotho/klotho.zip b/legacy/klotho/klotho.zip deleted file mode 100644 index dec6182..0000000 Binary files a/legacy/klotho/klotho.zip and /dev/null differ diff --git a/legacy/ligand.htm b/legacy/ligand.htm deleted file mode 100644 index 2596434..0000000 --- a/legacy/ligand.htm +++ /dev/null @@ -1,837 +0,0 @@ - - - - Jmol Contact/Docking Example Page - - - - - - - - - -
    - - - - - - - - -
    - - - - - - - - - - - -
    - -
    - -
    -     		- - -
    -
    - - \ No newline at end of file diff --git a/legacy/lite.htm b/legacy/lite.htm deleted file mode 100644 index d778085..0000000 --- a/legacy/lite.htm +++ /dev/null @@ -1,72 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - -spin ON spin OFF -
    - - - - - diff --git a/legacy/lite2.htm b/legacy/lite2.htm deleted file mode 100644 index 1e8c0ea..0000000 --- a/legacy/lite2.htm +++ /dev/null @@ -1,63 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - - -
    -
    -
    - - - diff --git a/legacy/lite3.htm b/legacy/lite3.htm deleted file mode 100644 index ed11e8a..0000000 --- a/legacy/lite3.htm +++ /dev/null @@ -1,255 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - - - - - -
    -
    -
    - - - diff --git a/legacy/lite4.htm b/legacy/lite4.htm deleted file mode 100644 index 516733e..0000000 --- a/legacy/lite4.htm +++ /dev/null @@ -1,62 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - -spin ON spin OFF -
    - - - - - diff --git a/legacy/lite5.htm b/legacy/lite5.htm deleted file mode 100644 index 10fa8fb..0000000 --- a/legacy/lite5.htm +++ /dev/null @@ -1,64 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - - -spin ON spin OFF -
    - - - - - diff --git a/legacy/liteNCI.htm b/legacy/liteNCI.htm deleted file mode 100644 index 8cfc91d..0000000 --- a/legacy/liteNCI.htm +++ /dev/null @@ -1,62 +0,0 @@ - - -Super-Lightweight Jmol Testing - - - - - - - - - - -spin ON spin OFF -
    - - - - - diff --git a/legacy/main.js b/legacy/main.js deleted file mode 100644 index 6e67a4a..0000000 --- a/legacy/main.js +++ /dev/null @@ -1,104 +0,0 @@ -const { app, BrowserWindow } = require('electron') -const path = require('path') -const fs = require('fs') - -// Set up logging -const logFile = path.join(app.getPath('userData'), 'jsmol.log'); -function log(message) { - fs.appendFileSync(logFile, new Date().toISOString() + ': ' + message + '\n'); -} - -// Clear log file -fs.writeFileSync(logFile, ''); -log('Application starting'); -log('Working directory: ' + process.cwd()); -log('Args: ' + JSON.stringify(process.argv)); - -let fileContent = null; - -function getFileFromArgs() { - const args = process.argv; - for (let i = 0; i < args.length; i++) { - const arg = args[i]; - if (!arg.includes('electron') && !arg.endsWith('.exe')) { - log('Found potential file arg: ' + arg); - - // For installed version, just use the current working directory - const filePath = path.resolve(process.cwd(), arg); - log('Trying path: ' + filePath); - - if (fs.existsSync(filePath)) { - log('Found file at: ' + filePath); - return filePath; - } - log('File not found: ' + filePath); - } - } - return null; -} - -const fileArg = getFileFromArgs(); -if (fileArg) { - try { - fileContent = fs.readFileSync(fileArg, 'utf8'); - log('File loaded successfully, size: ' + fileContent.length); - } catch (error) { - log('Error reading file: ' + error.toString()); - } -} - -function createWindow() { - const win = new BrowserWindow({ - width: 1200, - height: 800, - webPreferences: { - nodeIntegration: true, - contextIsolation: false, - webSecurity: false - } - }); - - win.loadFile(path.join(__dirname, 'index.html')); - win.setMenuBarVisibility(true); - - win.webContents.on('did-finish-load', () => { - log('Window loaded, has file content: ' + !!fileContent); - if (fileContent) { - win.webContents.executeJavaScript(` - (function loadMolecule() { - if (typeof Jmol !== 'undefined' && typeof jmolApplet0 !== 'undefined') { - console.log('Starting molecule load...'); - const waitForReady = setInterval(() => { - if (jmolApplet0._ready) { - clearInterval(waitForReady); - console.log('JSmol ready, loading molecule...'); - try { - const content = \`${fileContent.replace(/\\/g, '\\\\').replace(/`/g, '\\`')}\`; - Jmol.script(jmolApplet0, 'set echo top left; echo "Loading molecule...";'); - setTimeout(() => { - Jmol.script(jmolApplet0, 'load inline "' + content + '";'); - Jmol.script(jmolApplet0, 'set echo top left; echo "";'); - }, 100); - } catch (err) { - console.error('Error loading molecule:', err); - } - } - }, 100); - setTimeout(() => clearInterval(waitForReady), 10000); // Timeout after 10s - } else { - setTimeout(loadMolecule, 100); - } - })(); - `); - } - }); -} - -app.whenReady().then(createWindow); - -app.on('window-all-closed', () => { - log('Application closing'); - if (process.platform !== 'darwin') { - app.quit(); - } -}); \ No newline at end of file diff --git a/legacy/mathjax.htm b/legacy/mathjax.htm deleted file mode 100644 index 80f113f..0000000 --- a/legacy/mathjax.htm +++ /dev/null @@ -1,71 +0,0 @@ - - -JSmol-MathJax Compatibility Test - - - - - - - - - -
    - - - -spin on -spin off -
    - - diff --git a/legacy/mmtf.htm b/legacy/mmtf.htm deleted file mode 100644 index de63d3f..0000000 --- a/legacy/mmtf.htm +++ /dev/null @@ -1,225 +0,0 @@ - - - - - - - - - -
    - - - - - - - -
    -
    - *
- * Jmol RCSB MMTF (macromolecular transmission format) file reader
- * 
- * see https://github.com/rcsb/mmtf/blob/master/spec.md
- * 
- * /full/ specification as of 2016.4.18 is implemented,including:
- * 
- * reading atoms, bonds, and DSSR secondary structure
- * 
- *   load =1f88.mmtf;cartoons only;color structure 
- *   
- * 
- * reading space groups and unit cells, and using those as per other readers
- * 
- *   load =1crn.mmtf {1 1 1};unitcell 
- * 
- * reading bioassemblies (biomolecules) and applying those transformations
- * 
- *   load =1auy.mmtf FILTER "biomolecule 1;*.CA,*.P"
- * 
- * reading biomolecules and lattices, and loading course-grained
- * 
- *   load =1auy.mmtf {2 2 1} filter "biomolecule 1;bychain";spacefill 30.0; color property symop
- * 
- *
-
-
    -Toggle antialias -
    -set platformSpeed... -
    -8 -7 -6 -5 -4 -3 -2 -1 -    		 - - - - - - -
    - - - - - - -
    - - - \ No newline at end of file diff --git a/legacy/nmr_predict_1H.htm b/legacy/nmr_predict_1H.htm deleted file mode 100644 index 75532b8..0000000 --- a/legacy/nmr_predict_1H.htm +++ /dev/null @@ -1,219 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - - - - - - -
    - - - - -
    -
    - -
    -
    - -    		 - -
    - - - -
    -    		 -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -
    Note that the three applets can be combined easily in any combination. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - -
    -
    - - diff --git a/legacy/nmr_predict_HC.htm b/legacy/nmr_predict_HC.htm deleted file mode 100644 index 24fc5c4..0000000 --- a/legacy/nmr_predict_HC.htm +++ /dev/null @@ -1,219 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - - - - - - -
    - - - - -
    -
    - -
    -
    - -    		 - -
    - - - -
    -    		 -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -
    Note that the three applets can be combined easily in any combination. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - -
    -
    - - diff --git a/legacy/pgtest.htm b/legacy/pgtest.htm deleted file mode 100644 index e5a77b2..0000000 --- a/legacy/pgtest.htm +++ /dev/null @@ -1,366 +0,0 @@ - - - - JSmol -- platform-aware Jmol using jQuery - - - - - - - - - - - - - - - - -
    		 -
    		-
    -
    - - \ No newline at end of file diff --git a/legacy/php/jsmol.php b/legacy/php/jsmol.php deleted file mode 100644 index 73ae97d..0000000 --- a/legacy/php/jsmol.php +++ /dev/null @@ -1,235 +0,0 @@ - https://cactus -// 09 Nov 2015 -- bug fix for www.pdb --> www.rcsb -// 23 Mar 2015 -- checking for missing :// in queries -// 2 Feb 2014 -- stripped of any exec calls and image options-- this was for JSmol image option - abandoned -// 30 Oct 2013 -- saveFile should not convert " to _ -// 30 Sep 2013 -- adjusted error handling to only report E_ERROR not E_WARNING -// 7 Sep 2013 -- adding PHP error handling -// -//////// note to administrators: -// -// the command: -// -// header('Access-Control-Allow-Origin: *'); -// -// is disabled below due to $addAccessHeader = false. -// That is because a .htaccess flag file is in the path of the /site/ subdirectory at St. Olaf and contains -// Header set Access-Control-Allow-Origin "*" -// Newer brower versions reject AJAX when multiple headers exist. -// Enable this only if your server does not implement .htaccess -// Multiple headers can be seen in the browser network report showing "*,*" instead of just "*" -// -BH 2024.04.06 -// -// from http://us3.php.net/file_get_contents: -// -// A URL can be used as a filename with this function if the fopen wrappers -// have been enabled. See fopen() for more details on how to specify the -// filename. See the Supported Protocols and Wrappers for links to information -// about what abilities the various wrappers have, notes on their usage, and -// information on any predefined variables they may provide. -/////// -// -// Server-side Jmol delivers: -// simple relay for cross-domain files -// -// options: -// -// call -// "saveFile" -// returns posted data in "data=" with mime type "mimetype=" to file name "filename=" -// "getInfoFromDatabase" -// returns XML data -// requires database="=" (RCSB REST service) -// "getRawDataFromDatabase" -// "_" -// just use $query -// (anything else) -// use $database.$query -// -// encoding -// "" no encoding (default) -// "base64" BASE64-encoded binary files for Chrome synchronous AJAX -// prepends ";base64," to encoded output -// -// simple server tests: -// -// http://foo.wherever/jsmol.php?call=getRawDataFromDatabase&database=_&query=http://chemapps.stolaf.edu/jmol/data/t.pdb.gz -// http://goo.wherever/jsmol.php?call=getRawDataFromDatabase&database=_&query=http://chemapps.stolaf.edu/jmol/data/t.pdb.gz&encoding=base64 - - -$myerror = ""; - -function handleError($severity, $msg, $filename, $linenum) { - global $myerror; - switch($severity) { - case E_ERROR: - $myerror = "PHP error:$severity $msg $filename $linenum"; - break; - } - return true; -} - -set_error_handler("handleError"); - -function getValueSimple($json, $key, $default) { - if ($json == "") { - $val = $_REQUEST[$key]; - } else { - // just do a crude check for "key"..."value" -- nothing more than that; - // only for very simple key/value pairs; mostly because we don't have the JSON - // module set up for our server. - - list($junk,$info) = explode('"'.$key.'"', $json, 2); - list($junk,$val) = explode('"', $info, 3); - if ($val == "") { - $val = str_replace('"','_',$_REQUEST[$key]); - } - } - if ($val == "") { - $val = $default; - } - return $val; -} - -if ($_GET['isform']=="true") { - $values = ""; -} else { - $values= file_get_contents("php://input"); -} -$encoding = getValueSimple($values, "encoding", ""); -$call = getValueSimple($values, "call", "getRawDataFromDatabase"); -$query = getValueSimple($values, "query", "https://cactus.nci.nih.gov/chemical/structure/ethanol/file?format=sdf&get3d=True"); -$database = getValueSimple($values, "database", "_"); -$test = getValueSimple($values,"test",""); -$imagedata = ""; -$contentType = ""; -$output = ""; -$isBinary = false; -$isJS = false; -$filename = ""; -$isChemapps = false; -$addAccessHeader = false; // needs to be true if server does not implement .htaccess - -if ($call == "getInfoFromDatabase") { - // TODO: add PDBe annotation business here - if ($database == '=') { - $restQueryUrl = "http://www.rcsb.org/pdb/rest/search"; - $restReportUrl = "http://www.rcsb.org/pdb/rest/customReport"; - $xml = "org.pdb.query.simple.AdvancedKeywordQueryText Search$query"; - $context = stream_context_create(array('http' => array( - 'method' => 'POST', - 'header' => 'Content-Type: application/x-www-form-urlencoded', - 'content' => $xml)) - ); - $output = file_get_contents($restQueryUrl, false, $context); - $n = strlen($output)/5; - if ($n == 0) { - $output = "ERROR: \"$query\" not found"; - } else { - if (strlen($query) == 4 && $n != 1) { - $QQQQ = strtoupper($query); - if (strpos("123456789", substr($QQQQ, 0, 1)) == 0 && strpos($output, $QQQQ) > 0) { - $output = "$QQQQ\n".$output.str_replace("$QQQQ\n", "",$output); - } - } - if ($n > 50) { - $output = substr($output, 0, 250); - } - $output = str_replace("\n",",",$output); - //http://www.rcsb.org/pdb/rest/customReport?pdbids=1crn,1d66,1blu,&customReportColumns=structureId,structureTitle - $output = $restReportUrl."?pdbids=".$output."&customReportColumns=structureId,structureTitle"; - $output = "".file_get_contents($output).""; - } - } else { - $myerror = "jsmol.php cannot use $call with $database"; - } - -} else if ($call == "getRawDataFromDatabase") { - $isBinary = (strpos($query, ".gz") !== false); - $isJS = (strpos($query, '.js') !== false); - $isChemapps = (strpos($query, 'stolaf.edu') !== false); - if ($database != "_") - $query = $database.$query; - if (strpos(strtolower($query), 'https://') !== 0 && strpos(strtolower($query), 'http://') !== 0) { - $output = "invalid url"; - } else if (strpos($query, '?POST?') > 0) { - list($query,$data) = explode('?POST?', $query, 2); - $context = stream_context_create(array('http' => array( - 'method' => 'POST', - 'header' => 'Content-Type: application/x-www-form-urlencoded', - 'content' => $data)) - ); - $output = file_get_contents($query, false, $context); - } else { - $output = file_get_contents($query); - if ($test != "") { - $output = $query."
    ".$output; - } - } -} else if ($call == "saveFile") { - $imagedata = $_REQUEST["data"];//getValueSimple($values, "data", ""); don't want to convert " to _ here - $filename = getValueSimple($values, "filename", ""); - $contentType = getValueSimple($values, "mimetype", "application/octet-stream"); - if ($encoding == "base64") { - $imagedata = base64_decode($imagedata); - $encoding = ""; - } -} else { - $myerror = "jsmol.php unrecognized call: $call"; -} - -ob_start(); - - if ($myerror != "") { - $output = htmlspecialchars($myerror); - } else { - if ($imagedata != "") { - $output = $imagedata; - header('Content-Type: '.$contentType); - if ($filename != "") { - header('Content-Description: File Transfer'); - header("Content-Disposition: attachment; filename=\"$filename\""); - header('Content-Transfer-Encoding: binary'); - header('Expires: 0'); - header('Cache-Control: must-revalidate'); - header('Pragma: public'); - } - } else { - if ($addAccessHeader) { - header('Access-Control-Allow-Origin: *'); - } - if ($isBinary) { - header('Content-Type: text/plain; charset=x-user-defined'); - } else if ($isJS) { - header('Content-Type: text/javascript; charset=utf-8'); - } else if (strpos($output, ' - diff --git a/legacy/resize.htm b/legacy/resize.htm deleted file mode 100644 index dccd0ae..0000000 --- a/legacy/resize.htm +++ /dev/null @@ -1,64 +0,0 @@ - - -HTML5-only and WebGL Jmol Demo - - - - - - -
    - - diff --git a/legacy/simple.htm b/legacy/simple.htm deleted file mode 100644 index 4ae86ef..0000000 --- a/legacy/simple.htm +++ /dev/null @@ -1,216 +0,0 @@ - - - - - - - - - -
    - - - - - - - -
    -set platformSpeed... -
    -8 -7 -6 -5 -4 -3 -2 -1 -    		 - - - -
    - -
    -
    - - - - - - -
    - - - \ No newline at end of file diff --git a/legacy/simple1.htm b/legacy/simple1.htm deleted file mode 100644 index 5b0a1d1..0000000 --- a/legacy/simple1.htm +++ /dev/null @@ -1,182 +0,0 @@ - - - - - - - - - -
    - - - - -
    - - - -
    - -
    -
    - - - - - - -
    - - - \ No newline at end of file diff --git a/legacy/simple2.htm b/legacy/simple2.htm deleted file mode 100644 index 10657d2..0000000 --- a/legacy/simple2.htm +++ /dev/null @@ -1,222 +0,0 @@ - - - - JSmol -- platform-aware Jmol using jQuery - - - - - - - - - - - - - - - - - - -
    -
    - - \ No newline at end of file diff --git a/legacy/simpleOpt.htm b/legacy/simpleOpt.htm deleted file mode 100644 index a1fc30b..0000000 --- a/legacy/simpleOpt.htm +++ /dev/null @@ -1,58 +0,0 @@ - - -Super-Simple JSmol with Java/HTML5 option buttons - - - - - - -
    -
    -Click on a button below to load Jmol. This page will not reload in the process. -
    -
    - wide -
    - high -
    - - -
    - - diff --git a/legacy/simple_old.htm b/legacy/simple_old.htm deleted file mode 100644 index deadca1..0000000 --- a/legacy/simple_old.htm +++ /dev/null @@ -1,157 +0,0 @@ - - - - - - - - - -
    - - - - -
    - - - -
    - -
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    - - - - - - -
    - - - \ No newline at end of file diff --git a/legacy/simplea.htm b/legacy/simplea.htm deleted file mode 100644 index c3a2baa..0000000 --- a/legacy/simplea.htm +++ /dev/null @@ -1,173 +0,0 @@ - - - - - - - - - - -
    - - - - - - - -
    -set platformSpeed... -
    -8 -7 -6 -5 -4 -3 -2 -1 -    		 - - - -
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    - - - \ No newline at end of file diff --git a/legacy/simplej.htm b/legacy/simplej.htm deleted file mode 100644 index 19db074..0000000 --- a/legacy/simplej.htm +++ /dev/null @@ -1,74 +0,0 @@ - - -Super-Simple JSmol with Java/HTML5 option buttons - - - - - - - - - - - - - - - - - - - -
    -
    -Click on a button below to load Jmol. This page will not reload in the process. -
    -
    - wide -
    - high -
    - - -
    - - diff --git a/legacy/spt/ext/bh/die.spt b/legacy/spt/ext/bh/die.spt deleted file mode 100644 index 3c9c21c..0000000 --- a/legacy/spt/ext/bh/die.spt +++ /dev/null @@ -1,67 +0,0 @@ -zap -boundbox corners {-4 -4 -4} {4 4 4} -draw die boundbox color white -boundbox corners {-4.1 -4.1 -4.1} {4.1 4.1 4.1} - -isosurface p1 center {0 3.5 0} sphere 1.0;isosurface cap boundbox -isosurface p1 cap -y=3.95 - -isosurface p2a center {-3.5 -2 2} sphere 1.0;isosurface cap boundbox -isosurface p2b center {-3.5 2 -2} sphere 1.0;isosurface cap boundbox -isosurface p2a cap x=-3.95 -isosurface p2b cap x=-3.95 - -isosurface p3a center {2 -2 3.5} sphere 1.0;isosurface cap boundbox -isosurface p3b center {0 0 3.5} sphere 1.0;isosurface cap boundbox -isosurface p3c center {-2 2 3.5} sphere 1.0;isosurface cap boundbox -isosurface p3a cap -z=3.95 -isosurface p3b cap -z=3.95 -isosurface p3c cap -z=3.95 - -isosurface p4a center {2 -2 -3.5} sphere 1.0;isosurface cap boundbox -isosurface p4b center {-2 2 -3.5} sphere 1.0;isosurface cap boundbox -isosurface p4c center {2 2 -3.5} sphere 1.0;isosurface cap boundbox -isosurface p4d center {-2 -2 -3.5} sphere 1.0;isosurface cap boundbox -isosurface p4a cap z=-3.95 -isosurface p4b cap z=-3.95 -isosurface p4c cap z=-3.95 -isosurface p4d cap z=-3.95 - -isosurface p5a center {3.5 2 -2 } sphere 1.0;isosurface cap boundbox -isosurface p5b center {3.5 -2 2 } sphere 1.0;isosurface cap boundbox -isosurface p5c center {3.5 2 2 } sphere 1.0;isosurface cap boundbox -isosurface p5d center {3.5 -2 -2} sphere 1.0;isosurface cap boundbox -isosurface p5e center {3.5 0 0} sphere 1.0;isosurface cap boundbox -isosurface p5a cap -x=3.95 -isosurface p5b cap -x=3.95 -isosurface p5c cap -x=3.95 -isosurface p5d cap -x=3.95 -isosurface p5e cap -x=3.95 - -isosurface p6a center {2 -3.5 -2} sphere 1.0;isosurface cap boundbox -isosurface p6b center {-2 -3.5 2} sphere 1.0;isosurface cap boundbox -isosurface p6c center {2 -3.5 2} sphere 1.0;isosurface cap boundbox -isosurface p6d center {-2 -3.5 -2} sphere 1.0;isosurface cap boundbox -isosurface p6e center {0 -3.5 2} sphere 1.0;isosurface cap boundbox -isosurface p6f center {0 -3.5 -2} sphere 1.0;isosurface cap boundbox -isosurface p6a cap y=-3.95 -isosurface p6b cap y=-3.95 -isosurface p6c cap y=-3.95 -isosurface p6d cap y=-3.95 -isosurface p6e cap y=-3.95 -isosurface p6f cap y=-3.95 - -color $p1* cyan -color $p2* yellow -color $p3* lightgreen -color $p4* red -color $p5* green -color $p6* blue - -rotate x 10 -rotate z 10 -rotate y 10 - -spin on -set allowGestures -set antialiasDisplay diff --git a/legacy/spt/ext/ita/sg.spt b/legacy/spt/ext/ita/sg.spt deleted file mode 100644 index 11d6445..0000000 --- a/legacy/spt/ext/ita/sg.spt +++ /dev/null @@ -1,438 +0,0 @@ -/** test script snippets - -save orientation o -zap -modelkit spacegroup "P 2/m" -//modelkit add N {0.45 0.47 0.45/1} -modelkit spacegroup "P 2/m 1 1" unitcell "b,c,a" -draw uc1 unitcell color red -draw sp1 spacegroup all -draw *rotvector1 color blue -modelkit spacegroup "10" unitcell "!b,c,a" -modelkit spacegroup "13" unitcell "a-c,b,2c;0,0,1/2" -modelkit spacegroup "P 1 1 2/n" unitcell "a,-a-c,b;0-1,0" packed -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site -restore orientation o - -pause "OK1" - - - -zap -modelkit spacegroup "148" -draw uc1 unitcell color red -draw sp1 spacegroup all -unitcell "r"; -modelkit spacegroup "148:r" -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site - -pause "OK2" - -zap -modelkit spacegroup "148" -draw uc1 unitcell color red -draw sp1 spacegroup all -modelkit spacegroup "148:r" unitcell "r" -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site - -pause "OK3" - -zap -modelkit spacegroup "148" -print unitcell() -print unitcell('r') -draw points @{unitcell('r')} -draw u1 unitcell -unitcell rhombohedral -show unitcell - -pause "OK4" - -zap -modelkit spacegroup "148:h" -modelkit add O -draw u1 unitcell -modelkit spacegroup "148:2/3a+1/3b+1/3c,-1/3a+1/3b+1/3c,-1/3a-2/3b+1/3c" unitcell "r" packed - -pause "OK5" - -zap -modelkit spacegroup "148:h" -modelkit add O -draw u1 unitcell -draw sg1 spacegroup all -unitcell 'r' -modelkit spacegroup "148:2/3a+1/3b+1/3c,-1/3a+1/3b+1/3c,-1/3a-2/3b+1/3c" -draw u2 unitcell -draw sg2 spacegroup all - -pause "OK6" - - -zap -modelkit spacegroup "P 2/m 1 1" -modelkit add N {0.45 0.47 0.45/1} -unitcell on -draw uc1 unitcell color red -draw sp1 spacegroup all -modelkit spacegroup "P 2/m" unitcell "!b,c,a;1,0,0" packed -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site - -pause "OK7" - - -load =aflowlib/10.3 packed -show spacegroup -draw uc1 unitcell -draw spacegroup all -modelkit spacegroup "P 2/m 1 1" -draw sp2 spacegroup all - - -pause "OK8" - - -zap -modelkit spacegroup "P 2/m" -modelkit add N {0.45 0.47 0.45/1} -draw uc1 unitcell color red -draw sp1 spacegroup all -modelkit spacegroup "P 2/m 1 1" unitcell "b,c,a" -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site - - -pause "OK9" - -zap -modelkit spacegroup "P 2/m" -modelkit add N {0.45 0.47 0.45/1} -draw uc1 unitcell color red -draw sp1 spacegroup all -modelkit spacegroup "P 2/m 1 1" -draw uc2 unitcell color yellow -draw sp2 spacegroup all -color property site - -pause "OK9b" - -zap -modelkit spacegroup 4 -draw sp1 spacegroup all -draw uc1 unitcell color red - -modelkit add P wyckoff "G" -modelkit spacegroup "4:c,a,b;0,1/4,0" packed -color property site -draw sp2 spacegroup all -draw uc2 unitcell color yellow - -pause "OK9c" - - -zap -modelkit spacegroup "4:c,a,b" packed -modelkit add P wyckoff "G" -color property site -draw sp2 spacegroup all -draw uc2 unitcell color yellow - -pause "OK9d" - - -// nonstandard polar group offset -zap -modelkit spacegroup "4:c,a,b;0,1/4,0" packed -modelkit add P wyckoff "G" -color property site -draw sp2 spacegroup all -draw uc2 unitcell color yellow -color property site - -pause "OK9e" - -zap -modelkit spacegroup 4 -draw sp1 spacegroup all -draw *vector1 color red -draw uc1 unitcell color red -modelkit spacegroup "4:c,a,b" packed -modelkit add P wyckoff "G" -color property site -draw sp2 spacegroup all -draw uc2 unitcell color yellow - -pause "OK11" - - -zap -modelkit spacegroup 4 -draw sp1 spacegroup all -draw uc1 unitcell color red -draw *vector1 color red -modelkit add P wyckoff "G" -modelkit spacegroup "4:c,a,b;0,1/4,0" packed -color property site -draw sp2 spacegroup all -draw uc2 unitcell color yellow - -pause "OK12" - - -zap -modelkit spacegroup 18 -draw unitcell color red -draw sg1 spacegroup all -modelkit add P wyckoff "G" -modelkit spacegroup "18>sub>4" packed -color property site -draw sg2 spacegroup all -draw sg2* color translucent yellow - -pause "OK13" - -zap -modelkit spacegroup 10 -draw unitcell color red -draw sg1 spacegroup all -modelkit add P wyckoff "G" -modelkit spacegroup "10 > a-c,b,2c;0,0,1/2 > 13" packed -color property site -draw sg2 spacegroup all - -pause "OK14" - - -pause "OK15" - -zap -modelkit spacegroup 18 -draw unitcell color red -draw sg1 spacegroup all -modelkit add P wyckoff "G" -modelkit spacegroup "18>sub>19" packed -color property site -draw sg2 spacegroup all -draw sg2* color translucent yellow - -pause "OK16" - - -zap -modelkit spacegroup 155 -draw sp1 spacegroup all -draw uc1 unitcell fill color translucent 0.9 red -save state s1 -modelkit spacegroup "155>2/3a+1/3b-2/3c,b,c;1,0,0>5" -draw uc2 unitcell -draw sp2 spacegroup all -background lightgray -unitcell "!2/3a+1/3b-2/3c,b,c;1,0,0" - -modelkit spacegroup "155>-1/3a-2/3b-2/3c,a,c>5" -draw uc3 unitcell -draw sp3 spacegroup all -unitcell "!-1/3a-2/3b-2/3c,a,c" - -modelkit spacegroup "155>-1/3a+1/3b-2/3c,-a-b,c;1,1,0>5" -draw uc4 unitcell -draw sp4 spacegroup all -draw sp1* off -modelkit spacegroup "5>!-1/3a+1/3b-2/3c,-a-b,c;1,1,0>155" - -set echo bottom left -echo three conjugate-class subgroups of 155 >> 5 -//write c:\temp\bilbao\examples\conjClass-155-5.png as PNGJ - - -pause "OK18" - - -write c:/temp/t.cif -load c:/temp/t.cif packed 0.5 -connect 4.1 . -connect 4.1 -display connected and unitcell or connected(unitcell) - - -zap -modelkit spacegroup 154 -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "[p 32 2\" (0 0 4)]" -draw uc2 unitcell -draw sp2 spacegroup all -// no? - -zap -modelkit spacegroup 154 -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "154:a,b,c;0,0,-1/3" -draw uc2 unitcell -draw sp2 spacegroup all - -// ok - -zap -modelkit spacegroup 154 -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "[p 32 2\"]:a,b,c;0,0,-1/3" -draw uc2 unitcell -draw sp2 spacegroup all - -//ok - -zap -load =ams/quartz 1 packed -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "154:a,b,c;0,0,-1/3" -draw uc2 unitcell -draw sp2 spacegroup all - -// ok - - checkHallOperators(); - - - -zap -load =ams/quartz 1 packed -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "[p 32 2\"]:a,b,c;0,0,-1/3" -draw uc2 unitcell -draw sp2 spacegroup all - -// OK - -zap -load =ams/quartz 1 packed -draw uc1 unitcell color red -draw sp1 spacegroup all - -modelkit spacegroup "[p 32 2\" (0 0 4)]" -draw uc2 unitcell -draw sp2 spacegroup all - -//ok - - - - - - -**/ - - -function showSetting(n,i) { - if (!i) { - load orientation @{"=aflowlib/" + n} packed; - var info = spacegroup("ITA/" + n); - print "nSettings=" + info.n; - print info.its.select("(trm)"); - showSetting(n,1); - } else { - draw delete; - var sg = if(i.type == "string";"" + n + ":"+i;"" + n + "."+i); - modelkit spacegroup @sg packed; - draw ID @{"sg1"} spacegroup all; - center unitcell; - axes 0.1; - connect auto; - moveto axis c1; - } -} - -//showSetting 20 -//showSetting 20 2 - - -function showSubgroup(i1, i2, p1,p2) { - if (!i2) { - print spacegroup(i1,0,"subgroups") - return; - } - var sub = "sub"; - if (p2) { - sub = spacegroup(i1,i2,p1,p2); - } else if (p1.type == "string" && p1.length > 0) { - sub = p1; - } else { - sub = spacegroup(i1,i2,1,1); - } - if (sub[0] == "!") { - print "can't do that " + sub; - return; - } - var tr = "" + i1 + ">" + sub + ">" + i2; - save orientation o1 - zap - set echo bottom left - echo @tr - modelkit spacegroup @i1 - restore orientation o1 - draw uc1 unitcell axes color red - draw sg1 spacegroup all - modelkit add P wyckoff "G" - modelkit spacegroup @tr packed - color property site - draw uc2 unitcell axes color yellow - draw sg2 spacegroup all - delay 2 - for (var i = 0; i < 3; i++) { - delay 1 - draw sg1* on - draw sg2* off - delay 1 - draw sg1* off - draw sg2* on - } -} - - - -//print spacegroup(18,4,2,"subgroups") - - -function setSG(n) { - zap;modelkit spacegroup @n; - font axes 30; - unitcell 0.05; - axes 0.05; - modelkit add N; -} - - -//background white -//capture "C:/temp/t.gif"; -//for (var i = 1; i <= 230; i++) {showSG(i);} - - - -print "ita/sg.spt" -print "\nsetSG(n) : create space group n (1-230 or a key such as 125.2 or \"P321212\")" -print "\nshowSubgroup(i1, i2, p1,p2) : shows the relationship between group i1 and subgroup 12" -print " p1 (optional) is the index (1-based) into the array of options for i1 >> i2" -print " p2 (optional) is the index (1-based) into the array of tranformation options t for i1 > t > i2" -print "\nshowSubgroup(i1) : full listing of maximal subgroup data for group i1" -print "showSubgroup(i1,i2): listing of all data for i1 >> i2" - - - diff --git a/legacy/spt/ext/rcsb/gotoLigand.spt b/legacy/spt/ext/rcsb/gotoLigand.spt deleted file mode 100644 index b20f0d3..0000000 --- a/legacy/spt/ext/rcsb/gotoLigand.spt +++ /dev/null @@ -1,73 +0,0 @@ -// jsmol/spt/ext/gotoLigand.spt -// -// RCSB extension for zooming to a ligand in a PDB file -// -// example: -// -// gotoLigand("2bxa", "2001:A") -// -// (optionally) loads a PDB file with hydrogen atoms -// and then flies to a ligand and displays it with a -// background isosurface and a set of contacts -// -// Bob Hanson, hansonr@stolaf.edu 3:51 PM 11/13/2013 - -function gotoLigand(xxxx,ligandAtoms) { - -// load with hydrogens (13.3.9_2013_11_13c) - -if (!ligandAtoms) { return } -if (xxxx) { - load @{"="+xxxx} filter "addhydrogens" -} else { - isosurface delete; - contact delete; -} -if (ligandAtoms.type == "string" && !ligandAtoms.find("[")) { - ligandAtoms = "[" + ligandAtoms + "]" -} -select @ligandAtoms -ligandAtoms = {selected}[1] -ligandAtoms = {within(group, ligandAtoms)} - - -// contact surface - -//isosurface select {ligandAtoms} only vdw -//isosurface slab 60 fullylit - -contact ID "surf" {ligandAtoms} surface -contact slab 60 fullylit - -// hydrogen bonds - -contact ID "hb" {ligandAtoms} hbond -select within(3,ligandAtoms) -calculate hbonds -hbonds 0.1 -color hbonds green - -// display - -select not ligand;wireframe -0.1 -center {ligandAtoms} -display group contact(ligandAtoms) -select ligandAtoms -rotate best -zoomto {selected} 0 - -// labels - - select ligandAtoms -select (*.ca|*.P)& within(group, within(3,selected)) -label %n%r:%c -background label yellow -color labels black -set labelgroup - -select ligandAtoms -return ligandAtoms -} - -print "gotoLigand(xxxx,{ligandID})" - diff --git a/legacy/spt/ext/xtal/AFLOW.spt b/legacy/spt/ext/xtal/AFLOW.spt deleted file mode 100644 index a22ab97..0000000 --- a/legacy/spt/ext/xtal/AFLOW.spt +++ /dev/null @@ -1,694 +0,0 @@ -//@author Jake LaNasa, St. Olaf College 6/19/2015 -//addition functionality by Ben Hinke, St. Olaf College 8/1/2016 -// showsg added by Bob Hanson 2023.10.24 - - -// 10/27/2017 5:54:40 AM BH adding prototype methods -// 6/5/2017 12:06:09 PM Bob Hanson and Mandy Nguyen -// 6/20/2017 8:23:08 AM BH switching to bz2b.spt -// 7/20/2017 11:53:38 AM BH addint aflowCompare fix for asynchronous JavaScript - -// AFLOW macro command aflowCompare - -// Created: July/6/2017 -// Revised: July/14/2017 -// Author: Bob Hanson, Simon Zhao -// St. Olaf College -// 7/14/2017 11:11:12 AM - - -AFLOWdir= "http://aflowlib.mems.duke.edu/users/jmolers/binary_new/" -AFLOWweb= "http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/" -AFLOWlib= "http://aflowlib.mems.duke.edu/users/jmolers/jmol/get.php?lib=" - -function aflowLoad(binaryAlloy){ - if(binaryAlloy){ - load @{AFLOWdir+binaryAlloy+".aflow_binary"} - } -} -print "aflowLoad(binaryAlloy) loaded" - -//loads desired binary file - -function aflowBinaries{ -var x=load("http://aflowlib.org/binary_alloys.php") -var a=[] -var noData="BrCd AlGa CoGe CoHf AlMg HgMg IrP AlPb BiPt AgRb AlRb AsRb AuRb BiRb BrRb CaRb CdRb ClRb CoRb CrRb CuRb FeRb GaRb GeRb HfRb HgRb InRb IrRb LaRb LiRb MnRb MoRb NaRb NbRb NiRb OsRb PRb PbRb PdRb PtRb RbRe PbRh RbRh RbRu RbSb RbSc RbSe RhSe MgSi RbSi AgSm AlSm AsSm AuSm BiSm BrSm CaSm CdSm ClSm CoSm CrSm CuSm FeSm GaSm GeSm HfSm HgSm InSm IrSm LaSm LiSm MgSm MnSm MoSm NaSm NbSm NiSm OsSm PSm PbSm PdSm PtSm RbSm ReSm RhSm RuSm SbSm ScSm SeSm SiSm RbSn SmSn PSr RbSr SmSr RbTa SmTa RbTc SmTc RbTe SmTe PTi RbTi SmTi CoTl RbTl SmTl RbV SmV RbW SmW AgY MgY RbY SmY AgZn BiZn MoZn RbZn SmZn RbZr SmZr" -x=x.split("phase-diagram")[2] -var n=0 -for(var l in x.split("radio\" name")){ - n++ - var y=l.split("\"")[4] - if(n=1||noData.find(y)){continue} - a.push(y) -} -return a.sort -} -print "aflowBinaries loaded" - -//Goes into source code and gives an array of the binary alloys - -function aflowDualTable(binaryAlloy, a, b) { -if(binaryAlloy){ - load @{AFLOWdir+binaryAlloy+".aflow_binary"} -} -a=_("aflowInfo."+a) -b=_("aflowInfo."+b) -var c=a.add("\t",b).sort -return c -} - -print "aflowDualTable(binaryAlloy, a, b) loaded" - -function aflowDualArray(binaryAlloy, xName, yName) { -if(binaryAlloy){ - load @{AFLOWdir+binaryAlloy+".aflow_binary"} -} -return _("aflowInfo").getproperty("[select " +xName+","+yName+",modelNumber]") -} - -print "aflowDualArray(binaryAlloy, xName, yName) loaded" - -//this takes the two properties and puts into list for graphing - -function aflowDualWrite(binaryAlloy, a, b) { -var a=load("file:///Users/user/Desktop/Jmol research/binarylist.txt") -for(i in a.split("\n")){ - try{ - load @{"file:///Users/user/Desktop/Jmol research/AFLOW Binary/"+i+".aflow_binary"} - } - catch(e){ - print e - continue - } - var c=_("aflowInfo."+a) - var d=_("aflowInfo."+b) - var e= d.add("\t",c).sort - write var e @{i+"ch.txt"} - print i -} -} - -print "aflowDualWrite(binaryAlloy, a, b) loaded" - -//Should go through and write .txt files for every group to give data points for a -//convex hull. - -function aflowConvexHull(binaryAlloy) { -if(binaryAlloy){ - load @{AFLOWdir+binaryAlloy+".aflow_binary"} -} -var x=_.modelLoadNote -var y=x.lines -var a=[] -var p=[] -var edges=[] -var cp=[] -var q=[] -var model=[] -for(var l in y.split("\n")){ - if(!l.find("REFERENCE")){ - a.push(l) - } -} -for(var k in a){ - var s=k.split("\t") - var e=0+s[6] - if(e>0){continue} - var c=0+s[2] - var m=0+s[4] - p.push([pt:point(c,e,0),model:m]) - while(true){ - if(p.length>1){ - edges.push(p[0].pt-p[-1].pt) - } - if(edges.length>1){ - var v=cross(edges[-1],edges[0]).z - if(v<0){ - var i=p.pop() - p.pop() - edges.pop() - edges.pop() - p.push(i) - continue - } - cp.push(v) - } - break - } - -} -for(var pt in p){ - q.push([Cb:pt.pt.x,Hf_atom_eV_VASP:pt.pt.y,modelNumber:pt.model]) -} -return q -} - -print "aflowConvexHull(binaryAlloy) loaded" - -function aflowCheckBinary(binaryAlloy){ - if(prompt("Do you want to read all the files?", "yes")=="yes"){ - var x=load("http://aflowlib.org/binary_alloys.php") - var list=[] - var nd=[] - x=x.split("phase-diagram")[2] - var n=0 - for(var l in x.split("value=\"")){ - n++ - var y=l.split("\"")[1] - if(n=1){continue} - list.push(y) - } - for(var t in list){ - try{ - aflowLoad(t) - } catch(e){ - print "file"+binaryAlloy+"cannot be read"+e - nd.push(t) - } - } - print nd - return nd - } - print "checking"+binaryAlloy - try{ - aflowLoad(binaryAlloy) - } catch(e){ - print "file"+binaryAlloy+"cannot be read"+e - } -} - -print "aflowCheckBinary(binaryAlloy) loaded" - -//Returns concentration, energy, and model number of points that -//make up convex hull - -function aflowGetPG(binaryAlloy, a, range1, range2,radius){ - aflowLoad(binaryAlloy) - if(!a) a=@1 - select a - if(!range1) range1=4 - if(!range2) range2=24 - if(!radius) radius=3.65 - polyhedron @range1 @{-range2} @radius unitcell - var x={*}.polyhedron.all.getProperty("pointGroup") - return x -} - -print "aflowGetPG(binaryAlloy, a, range1, range2,radius) loaded" - -function aflowGetInfo(){ - var chooseBinary=prompt("Which Binary would you like?", binary) - if(chooseBinary=="null"){quit} - aflowLoad(chooseBinary) - var chooseInfo=prompt("Do you have a model number in mind?", "Yes|No",TRUE) - if(chooseInfo=="yes"){ - var modelNumber=prompt("What is the model number? (Use Numerals)",modelnumber) - if(modelNumber=="null"){quit} - var allInfo=prompt("Do you want all info?", "Yes|No",TRUE) - if(allInfo=="yes"){ - print _("aflowInfo")[modelnumber] - } else{ - var pickInfo=prompt("State Info",info) - if(pickInfo=="null"){quit} - print _("aflowInfo."+pickInfo)[modelnumber] - } - } else{ - var allInfo2=prompt("Do you want all info?", "Yes|No",TRUE) - if(allInfo2=="yes"){ - print _("aflowInfo") - } else{ - var pickInfo2=prompt("State Info", info) - if(pickInfo2=="null"){quit} - print _("aflowInfo."+pickInfo2) - } - } - -} - -print "aflowGetInfo() ready" - -function aflowSimilarityCheck(file1, file2, range) { - load files @file1 @file2 - var latticeScaling = aflowGetLatticeScaling(range) - if (!latticeScaling)return - load append @file2 filter @{"latticeScaling="+(latticeScaling)} - print "lattice scaling is now " + aflowGetLatticeScaling(range) - -} - -function aflowGetLatticeScaling(range) { -// sample script only -// with two files loaded, create a polyhedron for -// one atom in each file of the same element. -// Using SMARTS, find the two matching polyhedra and determine their -// volumes. Then use that volume difference to reload the -// second model with scaling - - - if(!range) range=3.65 - - // first atom's element - elem1= {*}[1].element -// first and last atom with this element - atom1 = {element=@elem1}[1] - atom2 = {element=@elem1}[0] -// make sure those are in two different models - if (atom1.modelIndex == atom2.modelIndex) { - prompt "element " + elem1 + " is not in " + file2 - return - } -// create two polyhedra - select atom1 or atom2 - polyhedra 4-24 @range unitcell translucent -// calculate their symmetry, including SMILES and SMARTS representations - calculate symmetry polyhedra -// using the SMARTS for first, find the second -// this could fail the files are different or two atoms have different environments - s1 = atom1.polyhedron.getProperty("smarts") - all1 = polyhedra(s1) - print "for SMILES="+s1 +"\n found " + all1 -// pull out the volume information from the polyhedra - var volumes = getProperty("shapeInfo.polyhedra[select volume]") -// return the scaling factor - return (volumes[1]/volumes[2])**0.333333 -} - -//aflowSimilarityCheck("POSCAR_Er1Fe2_ICSD_630450" "POSCAR_Er1Fe2_ICSD_169364") - - -//This function creates the Brillouin Zone for compounds which are accessed through the ICSD file - -function aflowCreateBZ(p1,p2) { - if(!p1) {p1 = prompt("classification (e.g. MCL)?", defaultInput)} - if(!p2) {p2 = prompt("compound (e.g. Ag1Au1Te4_ICSD_24646)?", defaultInput)} - script $SCRIPT_PATH$/bz2b.spt - - // FAILS because ?geometry is not delivering the correct primitive cell - // bzg =load("http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/"+ p1 + "/" + p2 + "/?geometry").split(",") - // instead, we decode the _sprim CIF data: - // _cell_length_a 4.0099493522 - // _cell_length_b 4.0099493522 - // _cell_length_c 4.0099493522 - // _cell_angle_alpha 119.9516660506 - // _cell_angle_beta 119.9516660506 - // _cell_angle_gamma 90.0837372630 - // _symmetry_space_group_name_H-M 'P1' - - // Get the standard primitive unit cell information from AFLOW - // and get it into an array of six numbers - [a, b, c, alpha, beta, gamma] - - load_sprim = load("http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/" + p1 + "/" + p2 + "/" + p2 + "_sprim.cif") - var bzg = load_sprim.split("_symmetry")[1] - bzg = bzg.replace("\n","").split("_cell_") - bzg = [bzg[2].split(" ")[2],bzg[3].split(" ")[2],bzg[4].split(" ")[2],bzg[5].split(" ")[2],bzg[6].split(" ")[2],bzg[7].split(" ")[2]] - print bzg - - // now create the Brilloin zone - - createBZ([bzg[1],bzg[2],bzg[3],bzg[4],bzg[5],bzg[6]]) - - // and produce the band paths on it - - load_kpoints_bands = load("http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/"+ p1 + "/" + p2 +"/KPOINTS.bands") - - // for example: http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/TRI/B1Cd1Li1O3_ICSD_200615/KPOINTS.bands - - // unfortunately, this will not be sufficient for TRI1a and TRI2a systems, as those files have the TRI1B data - // instead. So we have to make that information ourselves. - - var latticeType = load("http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/"+ p1 + "/" + p2 +"/?lattice_variation_relax").trim() - - // for example http://aflowlib.mems.duke.edu/AFLOWDATA/ICSD_WEB/TRI/B1Cd1Li1O3_ICSD_200615/?lattice_variation_relax - - generatePaths(load_kpoints_bands, latticeType) -} - -// parse the KPOINTS.bands data - -function generatePaths(paths, type) { - - var tria = {} - if (type == "TRI1a" || type == "TRI2a") { - tria = {"X" : { 0.5 0 0 }, - "Y" : { 0 0.5 0 }, - "Z" : { 0 0 0.5 }, - "L" : { 0.5 0.5 0 }, - "M" : { 0 0.5 0.5 }, - "N" : { 0.5 0 0.5 }, - "R" : { 0.5 0.5 0.5 } } - } - -/* for example: - -TRI1B (triclinic) X-G-Y L-G-Z N-G-M R-G -20 ! 20 grids -Line-mode -reciprocal - 0.000 -0.500 0.000 ! X - 0.000 0.000 0.000 ! \Gamma - - 0.000 0.000 0.000 ! \Gamma - 0.500 0.000 0.000 ! Y - - 0.500 -0.500 0.000 ! L - 0.000 0.000 0.000 ! \Gamma - - 0.000 0.000 0.000 ! \Gamma - -0.500 0.000 0.500 ! Z - - -0.500 -0.500 0.500 ! N - 0.000 0.000 0.000 ! \Gamma - - 0.000 0.000 0.000 ! \Gamma - 0.000 0.000 0.500 ! M - - 0.000 -0.500 0.500 ! R - 0.000 0.000 0.000 ! \Gamma - -*/ - - var paths = paths.replace("\n \n","\n") - //var type = paths.lines[1].split(" ")[1] - var lines = paths.lines[5][0] - - set echo pathways - set echo pathways @{type} - color echo black - - var pts = {} - var bandlines =[] - var n = lines.size - 1 - var kprev = "" - - for(i=1; i<=n;i++) { - if(!lines[i]) {break} - var ptData = lines[i].split("!") - var k = ptData[2].trim() - if(k=="\\Gamma") { - k="\u0393" - } else if(k=="\\Sigma") { - k="\u03A3" - } - else if(k=="\\Sigma_1") { - k="\u03A31" - } - var x = (tria[k] ? tria[k] : point("{"+ptData[1]+"}")) - print [i,k,x] - if(!pts[k]) { - draw id @{"d"+i} diameter 0.06 @{x.xyz} color white - } - - pts[k] = x - set echo @{k} @{k} - set echo @{k} @{x.xyz} - set echo @{k} DEPTH 1010 - color echo yellow - if(i%2==0) { - bandlines.push([kprev,k]) - draw id @{"line"+i} width 0.035 @{pts[kprev].xyz} @{pts[k].xyz} color white - }else { - kprev =k - } - } - print pts -} - -print "aflowCreateBZ" - - -// AFLOW macro command aflowCompare - -var aflowid = "" - -/* - * Ask for a id and load POSCAR and CONTCAR; return initial standard deviation - */ -function loadAflowFiles (id){ - - if (!id) id = prompt ("id?","TRI/Li1Mo1S2_ICSD_95571") - if (!id) return - aflowid = id - - //load POSCAR and CONTCAR - - contcar = load(AFLOWlib + id + "&file=CONTCAR.relax2.bz2") - poscar = load(AFLOWlib + id + "&file=POSCAR.relax1.bz2") - load inline @contcar - load append inline @poscar - return calcSD() -} - -/* - * Fix CONTCAR coordinates that have been moved to the next adjacent unitcell and return the fixed standard deviation - */ -function fixCoord (){ - frame 2 - for(var a in {1.1}){ - unitcell center @a - var n=a.atomno - var b={atomno=n and 2.1} - b.xyz=b.uxyz.xyz - a.elemno=b.elemno - b.spacefill=0 - b.stars=0.5 - } - unitcell reset - frame 1 - wireframe off - return calcSD() -} - -/* - * return the rmsd of POSCAR and CONTCAR - */ -function calcSD(){ - return compare({1.1},{2.1}, "stddev") -} - -/* - * - */ -function getLatticeVariations (){ -var origLat = load (AFLOWweb + aflowid + "/?lattice_variation_orig") - -var relaxLat = load (AFLOWweb + aflowid + "/?lattice_variation_relax") - -return [origLat,relaxLat] -} - -/* - * ask for id; load POSCAR and CONTCAR; fix coordinate positions; - */ - -function aflowCompare (id){ - aflowid = "" - if (!id) id = prompt ("id?","TRI/Li1Mo1S2_ICSD_95571") //ask me what is the id - if (!id) return - - - oldrmsd = loadAflowFiles(id) - if (!aflowid) return - rmsd = fixCoord() - - lattices = getLatticeVariations.trim().join("\u2192") - - set echo bottom left - echo "Original SD =@{format('%6.4f',oldrmsd)} Fixed SD =@{format('%6.4f',rmsd)} Reduced by @{format('%4.2f',(oldrmsd-rmsd)/oldrmsd)*100}% (@{lattices})" - - set echo top center - echo "@{aflowid}" - -} - -print "aflowCompare(id) loaded - for example, aflowCompare('TRI/Li1Mo1S2_ICSD_95571')" - - - -/* - * create a key list of elements and their colors - */ -function aflowKey() { - - var elements = {*}.element.pivot - if (elements.size > 1) { - var x = 20 - var y = height - 30 - for (var e in elements){ - var c = {element=@e}.color - draw ID @{"d_"+ e} diameter 20 [ @x @y ] color @c - set echo ID @{"e_" + e} [ @{x + 10} @{y - 8} ] - echo @e - font echo 24 bold sansserif - color echo black - y -= 30 - } - } - -} - -print "aflowKey() loaded - adds a key of element symbols with their colors" - - -/* - * load an AFLOW Crystal Database prototype with the specified ID - */ -function aflowProtoLoadCif(id) { - - var dbpath = "http://aflow.org/CrystalDatabase/CIF" - - if (!id) id = "AB2_aP12_1_4a_8a" - if (!id.find(".cif")) id += ".cif" - if (!id.find("http")) id = dbpath + "/" + id - - var axisScale = 0.5 - var axisWidth = 0.06 - var fontScale = 20 - var unitcellScale = 0.02 - - load @id packed - axes center {-1.0 -1.0 -1.0} - axes scale @axisScale - axes @axisWidth - font axes @fontScale - unitcell @unitCellScale - select metal - color bonds translucent 1.0 - -} - - - -// showgs - -if (!AFLOW) - AFLOW = {}; - -AFLOW.outdir = "c:/temp/bilbao/examples/"; -AFLOW.aflowroot = "https://www.aflowlib.org/prototype-encyclopedia/"; -AFLOW.aflowpages = ["triclinic_lattice.html","monoclinic_lattice.html","orthorhombic_lattice.html","tetragonal_lattice.html", -"trigonal_lattice.html","hexagonal_lattice.html","cubic_lattice.html"]; -AFLOW.aflowjson = ""; - - - -/* does not work, because these pages are dynamically created. - -function getAFLOWPages() { - for (var page in aflowpages) { - var x = load(aflowroot + page); - write var x @{outdir + "data/aflow_" + page}; - } -} -*/ - -function createAFlowJSON() { - var out = {}; - for (var page in aflowpages) { - var fname = "$SCRIPT_PATH$/data/aflow_" + page; - var aflowdata = load(fname).split('a href="'); - for (name in aflowdata) { - var aname = name; - if (aname[1] != "A") continue; - aname = aname.split(".html")[1]; - var sg = aname.split("_")[3]; - var sgs = out[sg]; - if (!sgs) { - sgs = []; - out[sg] = sgs; - } - sgs.push(aname); - } - } - out = out.format("JSON"); - write var out @{"$SCRIPT_PATH$/data/aflow_structures.json"}; - -} - -function getAFLOWPrototypes() { - if (!AFLOW.prototypes) { - AFLOW.prototypes = load("$SCRIPT_PATH$/data/aflow_structures.json","JSON"); - } -} - - -getAFLOWPrototypes(); - -/* -* Show a space group, possibly one of several for a set, -* and turn drawHover ON -*/ -function showSG(n, i, andSymmetry) { - getAFLOWPrototypes(); - var sgs = AFLOW.prototypes[n]; - if (!i) i = 1; - var aname = sgs[i]; - - var url = AFLOW.aflowroot + "CIF/" + aname + ".cif"; - load @url packed; - if (andSymmetry) { - draw spacegroup all; - set drawhover; - color {*} translucent; - } - if (!AFLOW.credited) { - print "AFLOW Encyclopedia of Crystallographic Prototypes, https://www.aflowlib.org/prototype-encyclopedia; see M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017) and related publications"; - AFLOW.credited = true; - } - print "Showing " + aname + " ITA#" + n + " (" + i + " of " + sgs.length + ")"; - - -} - -print "showSG(n,i,addSymmetry) loaded - load an AFLOW prototype structure; n = space group number, i = index of prototype." -print "To see all prototypes of group 10, for example, print AFLOW.prototypes[10]" - - -/** -//prompt and get to info - prompt that asks what binary you want - then asks which info you want - if you don't specify it gives you the whole associated array - -//how does convex hull work on AFLOW -//choose concentration - -polyhedron 4-24 3.65 unitcell -print @1.polyhedron -print @1.polyhedron.keys -center @1 -model align @1 -//calculate symmetry polyhedron -//print {*}.polyhedron.pointGroup -//print {*}.x -//print {*}.label -//print {*}.x.all -//print {*}.polyhedron.all.pointGroup -print {*}.polyhedron.all.getProperty("pointGroup") -print {*}.polyhedron.all.getProperty("pointGroup").pivot -print {*}.polyhedron.all.getProperty("[select modelNumber,pointGroup where pointGroup='C2h']") -model 65 -display @1 -print {*}.polyhedron.all.getProperty("[select modelNumber, atomNumber, pointGroup where pointGroup='C2h']") -print {*}.polyhedron.all.getProperty("[select modelNumber,atomNumber,pointGroup where pointGroup='C2h']") -draw pointgroup polyhedron -print {*}.polyhedron.all.getProperty("[select energy,pointGroup]") -print {*}.polyhedron.all.getProperty("[select energy,pointGroup]").sort -print {*}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]) -print {*}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]).sort(1) -m=_("modelNumber") -print m -m=_("[select modelNumber where Cb=0.5]") -print m -m=_("aflowInfo[select modelNumber where Cb=0.5]") -print m -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]).sort(1) -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]).pointGroup -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]).col(2) -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").format(["energy","pointGroup"]).col(2).pivot -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").bin(-0.07,0.2,0.01) -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]").bin(-0.07,0.2,0.01,"energy") -print {model=m}.polyhedron.all.getProperty("[select energy,pointGroup]") -a={model=m}.polyhedron.all.getProperty("[select energy,pointGroup]") -print a.bin(-0.07,0.2,0.01,"energy") -print a diff --git a/legacy/spt/ext/xtal/bz.spt b/legacy/spt/ext/xtal/bz.spt deleted file mode 100644 index c8ed7ee..0000000 --- a/legacy/spt/ext/xtal/bz.spt +++ /dev/null @@ -1,909 +0,0 @@ -// bz.spt -// -// MACRO BZ -// -// A generally useful script for creating Brillouin zones -// This script is experimental; it is under development -// -// BH 11/4/2017 7:01:53 PM adds createWS "id" -- create a Wigner-Seitz cell -// BH 5/21/2016 5:22:47 AM based on BZ.spt -// BH 5/22/2016 6:58:08 AM - -// global options: - -bzDrawPointsAndEdges = false; -bzSavePmeshes = false; - -// global variables: - -bzones = []; // Brillouin zones -bzGamma = {0 0 0}; -bzFaceCenters = []; -bzLatticePts = []; -bzLatticePtsAll = []; -bzPlanePtsAll = []; -bzPlanePts = []; -bzPlaneCount = 0; -bzColors = ["red","green","skyblue","orange","yellow","indigo","violet"]; - -//////////////////// public methods //////////////// - - -/* - * Create a Brillouin zone. - * - * /// createBZ or createBZ() just the 1st Brillouin zone - * /// createBZ(n) just the nth Brillouin zone - * /// createbZ([a b c alpha beta gamma]) create a BZ for a given primitive lattice unit cell - * /// createbZ([a b c alpha beta gamma], true) create a BZ for a given reciprocal lattice unit cell - * - */ -function createBZ(zoneOrArray, isK) { - if (zoneOrArray == -1 || zoneOrArray && zoneOrArray.type != "integer") - demoBZ(zoneOrArray, isK); - else - createAllBZs(zoneOrArray, true); - if (bzSavePmeshes) { - polyhedra * off; - pmesh * on; - } -} - -/* - * Create a Wigner-Seitz unitcell centered on {0 0 0}. - * - * /// primitive cell is assumed -- user is responsible for unitcell PRIMITIVE - * /// executed first (unitcell CONVENTIONAL later if desired) - * /// createWS("p1") for example. - * - * - */ -function createWS(id) { - createAllBzs(-1, false, id); -} - -/* - * Starting with 1, build the Brillouin zones as polyhedra, - * optionally discarding the previous as we go. - * - * Note that even for the 4th Brillouin zone, this is time consuming. - * - * If n = -1, then this is a Wigner-Seitz cell - * - */ -function createAllBZs(n, discardPrev, id) { - - if (!n) n = 1 - - // set up the unit cell as a reciprocal lattice - // scaling it by 2 pi just to make it somewhat larger - // and draw the axes - - var isWignerSeitz - - if (n < 0) { - n = -n - isWignerSeitz = true - } else { - id = "" - unitcell reset - print "conventional: " + show("unitcell/a").trim() - unitcell primitive - print "primitive: " + show("unitcell/a").trim() - unitcell "reciprocal" 2 - print "reciprocal: " + show("unitcell/a").trim() - } - - polyhedra * delete - pmesh * delete - - if (!isWignerSeitz) { - axes unitcell - axes on - axes scale 2.0 - axes 0.01 - axes labels "b1" "b2" "b3" "" - } - - bzones = []; - bzLatticePts = []; - bzLatticePtsAll = []; - bzPlanePts = []; - bzPlanePtsAll = []; - bzFaceCenters = []; - - var wasPrecise = legacyJavaFloat - set legacyJavaFloat // ensures high precision point positions - - getLatticePoints(n) - - // loop through starting with zone 1 - - for (var i = 1; i <= n; i++) { - bzones[i] = newBZ(i); - createNextBZ(bzones[i], bzones[i - 1], id); - if (discardPrev && i > 1) - polyhedra @{"pbz" + (i - 1) + "_*"} delete - } - - set legacyJavaFloat @wasPrecise - - if (bzSavePmeshes) { - polyhedra * off; - pmesh * on; - } -} - -/* - * Show or hide one or more specific Brillouin zones. - * /// showBZ(n_index, visible, color, translucent) - * /// where n_index is a number or an array [n,subzone] - * /// visible is optional true or false - * /// color is an optional desired color - * /// translucent is optional true or false - */ -function showBZ(n_index, visible, color, translucent) { - var index,n; - if (visible.type == "string") visible = true; - if (n_index.type == "array") { - n = n_index[1]; - index = n_index[2]; - } else { - n = n_index; - } - var id = (!n ? "p*" : index ? bzones[n].subzones[index].polyid : "pbz" + n + "_*"); - if (visible) { - polyhedra ID @id on - if (translucent) { - color $ @id translucent - } else { - color $ @id opaque - } - if (color) { - color $ @id @color - } - } else { - polyhedra ID @id off - } -} - -/* - * Pack BZ2 into BZ1. - * - * Not sufficient for higher-order Brillouin zones - * because their subzones may need splitting. - * - */ -function packBZ(n, index) { - // Note that the array.getProperty() method checks - // for a key in an array of associative arrays. - // It is the same as array.select("(polyid)") - var ids = bzones[n].subzones.getProperty("polyid") - var offsets = bzones[n].subzones.getProperty("offset") - if (index) - polyhedra ID @{ids[index]} offset @{-offsets[index]} - else - for (var i = 1; i <= ids.length; i++) - polyhedra ID @{ids[i]} offset @{-offsets[i]} -} - -/* - * Explode a Brillouin zone outward, showing a "parts diagram" of it. - */ -function explodeBZ(percent) { - percent /= -100.0; - // negative number here indicates "explode from {0 0 0}" - for (var i = 2; i <= bzones.length; i++) { - polyhedra ID @{"pbz"+i+"*"} scale @percent - } - axes scale @{percent/50.0} -} - -/* - * Modify the current Brillouin zone using a single parameter, possibly animating. - * - * /// modifyBZ("a",3.4) // set a parameter - * /// modifyBZ("alpha",50,70, 5) - * - */ -function modifyBZ(axis,min,max,step) { - if (max == 0) - max = min; - if (step < 0 || min > max) - return; - unitcell reset; - s = show("unitcell").lines[1].replace(",","=").split("=")[1][12]; - var u = []; - for (var i = 2; i <= 12; i += 2) - u.push(0 + s[i]); - for (var v = min; v <= max; v += step) { - var u1 = u + []; // copy u - switch(axis) { - case "a": - u1[1] = v; - break; - case "b": - u1[2] = v; - break; - case "c": - u1[3] = v; - break; - case "alpha": - u1[4] = v; - break; - case "beta": - u1[5] = v; - break; - case "gamma": - u1[6] = v; - break; - } - print u1; - load orientation "" UNITCELL @u1; - demoBZ(-1); - refresh; - if (step == 0) - break; - } -} - -function demoBZ(params, isK) { - if (params != -1) { - if (!params) { - params = [2 2 3 90 109.45 120] - isK = true; - } else if (params.type == "string") { - // a=8.6602545, b=8.6602545, c=8.6602545, alpha=109.47122, beta=109.47122, gamma=109.47122 - if (params.find("=")) { - var a = params.replace(",","=").split("=") -// prompt a - params = [] - for (var i = 2; i <= 12; i+=2) { - // prompt ["a["+i+"]='" + a[i] + "'", 0+a[i]]; - params.push(0 + a[i]) - } - } else { - params= "" - } - } else if (params.length != 6) { - params = "" - } - if (!params) { - print "demoBZ([a,b,c,alpha,beta,gamma],isK)" - return - } - var shelx = "TITL\nCELL "+params.join(" ") + "\nC 0 0 0 0" - load inline @shelx - if (isK) { - unitcell primitive - unitcell reciprocal 2 - load inline @{write("CIF")} - } - } - background lightgrey - center {0 0 0} - display none - unitcell off - createBZ - polyhedra edges - color $pbz1_1_ red blue - print "faceCount:" + $pbz1_1_.getProperty("faceCount") + " types:" + $pbz1_1_.getProperty("face_types").format("JSON") - //set echo bottom center - //font echo 20 - //echo @{show("unitcell/gam").replace(", ","\n")} - //color echo black - //unitcell reset - //axes off - unitcell off - unitcell off - //zoom 50 -} - -//////////////////// private methods ////////////// - -function createNextBZ(zone, zonePrev, id) { - getNewLatticePoints(zone); - if (bzDrawPointsAndEdges) - drawZoneCenters(zone); - getSubzones(zone, zonePrev); - for (var subzone in zone.subzones) { - - // first we create a set of pmeshes, each a set of triangles - // by slabbing subzone planes - // then we get the faces associated with each of those pmeshes - - if (!getSubzonePmeshes(subzone)) - continue; - - // now, for testing, we draw those polygon faces - - if (bzDrawPointsAndEdges) - drawSubzonePolygons(subzone); - - // finally, we create the subzone's polyhedron - - createSubzonePolyhedron(subzone, id); - } - finalizeZone(zone); -} - -/* - * give each Brillouin zone a new color - */ -function bzColor(i) { - return bzColors[(i - 1) % bzColors.length + 1] -} - -/* - * initialize a new Brillouin zone - */ -function newBZ(i) { - var bzone = {}; - bzone.id = "bz"+i+"_"; - bzone.index = i; - bzone.color = bzColor(i); - - // key here is that Brillouin zones are going to have multiple parts - // each subzone will ultimately be a single polyhedron - - bzone.subzones = []; - bzone.newLatticePts = []; - bzone.newPlanePts = []; - bzone.newPlanes = []; - bzone.volume = 0; - return bzone; -} - -/* - * initialize a new Brillouin subzone - */ -function newSubZone(zone, id, index) { - var subzone = {}; - subzone.index = index; - subzone.id = zone.id + id + index + "_" - subzone.zoneIndex = zone.index; - subzone.newLatticePts = zone.newLatticePts; - subzone.planes = []; - subzone.latticePts = []; - subzone.planesUnused = []; - subzone.ptsUnused = []; - subzone.pmeshes = []; - subzone.areas = []; - subzone.faces = []; - subzone.faceIndices = []; - subzone.faceCenters = []; - subzone.volume = 0; - subzone.color = zone.color; - subzone.offset = {0 0 0}; - subzone.center = {0 0 0}; - zone.subzones.push(subzone); - return subzone; -} - -/* - * Get the needed lattice points for n Brillouin zones. - * - * A calculation is done to ensure that enough points are - * provided in all directions, which may not be the same number. - * - */ -function getLatticePoints(n) { - - // Note that "pt.xyz" is interpreted in jmol as "fractional to Cartesian". - - // we need to set the min and max values on each axis. - - var minmax = []; - // get the max length of an edge - var abc = [1.0*{1 0 0}.xyz, 1.0*{0 1 0}.xyz, 1.0*{0 0 1}.xyz]; - var abcmax = abc.max; - for (var i = 1; i <= 3; i++) { - var m = (n * abcmax/abc[i])%0 - minmax.push([-m, m]) - } - print "setting lattice ranges to " + minmax.format("JSON") - for (var i = minmax..1..1; i <= minmax..1..2; i++) { - for (var j = minmax..2..1; j <= minmax..2..2; j++) { - for (var k = minmax..3..1; k <= minmax..3..2; k++) { - // skip Gamma itself - if (i != 0 || j != 0 || k != 0) { - var lppt = point(i,j,k).xyz; - bzLatticePtsAll.push(lppt); - bzLatticePts.push(lppt); - bzPlanePts.push(lppt/2); - - // draw ID @{"pt" + i + j + k} @lppt // for testing - } - } - } - } -} - -/* - - print "setting lattice ranges to " + minmax.format("JSON") - var a = []; - for (var i = minmax..1..1; i <= minmax..1..2; i++) { - for (var j = minmax..2..1; j <= minmax..2..2; j++) { - for (var k = minmax..3..1; k <= minmax..3..2; k++) { - // skip Gamma itself - if (i != 0 || j != 0 || k != 0) { - var lppt = point(i,j,k).xyz; - a.push([1.0*lppt,lppt]); - // draw ID @{"pt" + i + j + k} @lppt // for testing - } - } - } - } - a.sort(1); - bzLatticePtsAll = a.col(2); - bzLatticePts = a.col(2); - bzPlanePts = bzLatticePts.div(2); - bzPlanePtsAll = bzLatticePts.div(2); - - - * Loop through all points, looking for non-excluded points - * using St. Olaf half-distance sphere test. - */ -function getNewLatticePoints(zone) { - - var unusedPts = []; - var unusedLatticePts = []; - var centers = zone.newPlanePts; - var zoneLPs = zone.newLatticePts; - var planes = zone.newPlanes; - - var ap, al; - for (var i = 1; i <= bzPlanePts.length; i++) { - var p = bzPlanePts[i]; - var center = p / 2; - - // just a bit over so that all excluding points are found - - var radius = 0.501 * p; - var inSphere = within(radius, center, bzPlanePts); - - // there is always at least one point within this radius -- point p itself - - if (inSphere.count == 1) { - ap = centers; - al = zoneLPs; - - // plane through point p directed away from Gamma - - planes.push(plane(bzGamma, p, 1)); - - } else { - ap = unusedPts; - al = unusedLatticePts; - } - ap.push(p); - al.push(bzLatticePts[i]); - } - - // replace lattice and plane points with just those that have not been used - - bzPlanePts = unusedPts; - bzLatticePts = unusedLatticePts; -} - -/* - * Just put a little dot of color c at a set of points. - * For debugging. - * - */ -function drawZoneCenters(zone) { - var pts = zone.newPlanePts; - var id = zone.id; - var color = zone.color; - // draw those points as k1, k2, k3, ... - var nPoints = pts.length; - for (var i = 1; i <= nPoints; i++) - draw ID @{"k"+id+i} @{pts[i]} color @c; -} - -/* - * Apply subzone-generation St. Olaf algorithm. - */ -function getSubzones(zone, zonePrev) { - - if (zone.index == 1) { - - // for BZ1, just use the zone planes - - var subzone = newSubzone(zone, "", 1); - subzone.latticePts = zone.newLatticePts; - subzone.planes = zone.newPlanes; - return; - } - - // for all others, go through all previous subzones... - - for (var i = 1; i <= zonePrev.subzones.length; i++) { - - // ...each subzone of the previous zone has a set of planes. - - var planesNew = zone.newPlanes; - var ptsNew = zone.newLatticePts; - - var prev = zonePrev.subzones[i]; - var planesPrev = prev.planes; - var ptsPrev = prev.latticePts; - - var planesUnusedPrev = prev.planesUnused; - var ptsUnusedPrev = prev.ptsUnused; - - var centersPrev = prev.faceCenters; - - var id = prev.id[5][0]; - - // ...use all planes if the previous is BZ1 - // otherwise, always skip the first plane, which originated two zones back - - var j0 = (zonePrev.index == 1 ? 1 : 2); - - print ["check ",zonePrev.index,planesPrev.length,centersPrev.length] - - for (var j = j0; j <= planesPrev.length; j++) { - if (j0 == 2 && within(0.01, centersPrev[j], bzFaceCenters) > 1) - continue; - - // each of these planes is a starting point for a new subzone - - var subzone = newSubzone(zone, id, j); - - // the new subzone's initial plane (j) will be negative of the first plane - // ...now add all the other previous planes, without inversion - - addBZ(subzone.planes, subzone.latticePts, planesPrev, ptsPrev, j); - - // ...now add all the previously unused planes - - addBZ(subzone.planes, subzone.latticePts, planesUnusedPrev, ptsUnusedPrev); - - // ...now add all the new planes - - addBZ(subzone.planes, subzone.latticePts, planesNew, ptsNew); - } - } -} - -/* - * Add the necessary planes from planes0 into the subzone.planes array - * and add necessary lattice points from pts0 into the subzone.latticePts array. - * - * Note that subzone.latticepts is for reference only and is not used in the calculation. - * - */ -function addBZ(planes, pts, planes0, pts0, j) { - - // designated j is inverted and introduced first - - if (j) { - planes.push(-planes0[j]); - pts.push(pts0[j]); - } - var n = planes0.length; - for (var k = 1; k <= n; k++) { - if (k != j) { - planes.push(planes0[k]); - pts.push(pts0[k]); - } - } -} - -/* - * Loop through all planes, creating a pmesh for each face. - * We use resolution 0.001 to indicate we only want the - * minimum number of triangles (that is, starting with two giant - * triangles, not a grid of small triangles). - * Also slab each plane by all other planes to form a face. - */ - -function getSubzonePmeshes(subzone) { - - var planes = subzone.planes; - var latticePts = subzone.latticePts; - var planesUnused = subzone.planesUnused; - var ptsUnused = subzone.ptsUnused; - var faces = subzone.faces; - var faceCenters = subzone.faceCenters; - var nPlanes = planes.length; - - // It is important to include all planes, - // as they may be used in later BZs. - - // subzone.planes will be replaced by planesUsed - // subzone.latticePts will be replaced by ptsUsed - - var planesUsed = []; - var ptsUsed = []; - - var totalArea = 0; - for (var i = 1; i <= nPlanes; i++) { - var pid = "f" + subzone.id + i; - print "creating " + pid; - pmesh ID @pid silent resolution 0.001 plane @{planes[i]} off - var area = 0; - - for (var j = 1; j <= nPlanes; j++) { - if (j == i) - continue; // don't slab by plane being slabbed - pmesh slab plane @{planes[j]}; - area = ("$"+pid).getProperty("area")[1]; - //print "area is " + area; - if (area == 0) { - // this i-plane has been totally excluded -- we are done here - break; - } - totalArea += area; - } - if (area > 0) { - - // The new Jmol feature pmesh.getProperty("face") allows us to extract an - // array of points that are only at the intersections of planes. - // They are in order, right-hand rule CCW cycle - - // Here we are seeing if there are already two faces at this center, - // indicating that we are re-entrant this time. - - var face = ("$" + pid).getProperty("face"); - -// if (face.length < 2) - // prompt("face length < 2") - - // this can be [] if a very tiny triangle was found. - var a = face.average; - if (i == 1 && within(0.01, a, bzFaceCenters) >= 2) { - area = 0; - totalArea = 0; - i = nPlanes; - } - } - if (area > 0) { - face = within(0.01, face); - faces.push(face); - faceCenters.push(a); - bzFaceCenters.push(a); - if (bzSavePmeshes) { - subzone.pmeshes.push(pid); - } else { - pmesh ID @pid delete; - } - planesUsed.push(planes[i]); - ptsUsed.push(latticePts[i]); - subzone.areas.push(area); - } else { - pmesh ID @pid delete; - planesUnused.push(planes[i]); - ptsUnused.push(latticePts[i]); - } - subzone.planes = planesUsed; - subzone.latticePts = ptsUsed; - } - subzone.totalArea = totalArea; - - //prompt pid + " " + area + " " + nplanes - - return (totalArea > 0); -} - -/* - * Draw subzone polygons. Not really necessary, as we can do that later using SET TESTFLAG3 - */ -function drawSubzonePolygons(subzone) { - var faces = subzone.faces; - var nPlanes = subzone.planes.count; - for (var i = 1; i <= nPlanes; i++) { - if (!faces[i]) continue; - var id = "d" + subzone.id + i; - draw ID @id polygon @{faces[i]} fill nomesh frontlit - draw ID @id color @{subzone.color} mesh nofill - } -} - -/* - * Generate the polyhedra. - * - */ -function createSubzonePolyhedron(subzone, id) { - - // Variable pts is an array of arrays, with duplicate points. - // We want a flat array using .join() and a new Jmol feature that - // uses within(distance, array) to remove the duplicate points. - - if (!id) - id = "p" + subzone.id; - print "id is " + id; - print "creating " + id; - subzone.polyid = id; - var pts = subzone.faces.join().find(); - print "var pts =" + pts - pts = within(0.01, pts); - print "pts =" + pts - subzone.pts = pts; - subzone.center = pts.average; - subzone.offset = within(0, subzone.center, bzLatticePtsAll); // closest - subzone.faceIndices = []; - var faces = subzone.faceIndices; - for (var face in subzone.faces) { - faces.push(within(0, face, pts)); - } - for (var i = 1; i <= faces.length; i++) { - if (faces[i].length < 3) { - subzone.faces.pop(i); - subzone.faceIndices.pop(i); - subzone.faceCenters.pop(i); - subzone.planes.pop(i); - i--; - } - } - // We now create the polyhedron at Gamma that goes to all these points - // using a new Jmol feature that allows named polyhedra at specific points - var p = [id:id, center:subzone.center, vertices:pts, faces:faces, color:subzone.color]; - polyhedra @p; - - if (!bzDrawPointsAndEdges) - return; - - // for testing purposes: - - color $ @id translucent; - - // using DRAW here just to draw dots at each of these points - - draw pts points @pts dots nofill nomesh; -} - -/* - * Finalize a Brillouin zone. - */ - -function finalizeZone(zone) { - - // remove 0-volume subzones - - for (var i = zone.subzones.length; i > 0; --i) { - if (!zone.subzones[i].totalArea) - zone.subzones.pop(i); - } - - if (zone.index == 1) { - //calculate symmetry polyhedra @{zone.subzones[1].polyid}; - //info = getProperty("shapeInfo.Polyhedra"); - //bzones[1].pointGroup = info.select("(pointGroup) where id='"+subzone.polyid+"'")[1]; - } - - // calculate total volume - - zone.volume = 0; - info = getProperty("shapeInfo.Polyhedra"); - for (var subzone in zone.subzones) { - var v = info.select("(volume) where id='"+subzone.polyid+"'")[1]; - subzone.volume = v; - zone.volume += v; - } - - // list again all volumes, for checking - - for (var i = 1; i <= zone.index; i++) { - print "BZ" + i + " volume=" + bzones[i].volume%7 + " " + bzones[i].pointGroup; - } - - // update the display - - refresh -} - -print 'createBZ \t/// just the first Brillouin zone' -print 'createBZ(n) \t/// just the nth BZ' -print 'createBZ([a,b,c,alpha,beta,gamma],isK) \t/// create BZ for specified set of parameters' -print 'createAllBZs(n) \t/// all BZ up through n' -print 'modifyBz("a",val)\t/// change Cartesian lattice param a (or b, c, alpha, beta, gamma)' -print 'modifyBz("a",min,max,step) \t/// animate change in Cartesian parameter' - -///// testing ///// - -// old way: load /*file*/"http://aflowlib.mems.duke.edu/users/jmolers/binary_new/AgAu.aflow_binary" 1; - -// new way to load a binary file: - -var wasPrecise = legacyJavaFloat -set legacyJavaFloat // automatically set false after file loading -//load "=aflow/AgAu" 1 - - -//show unitcell - - -//set echo top center -//echo "AgAu #1 Oh" - -/** - -// an orientation I liked from "show orientation" -reset;center {2.0815635 2.0815635 2.0815635}; rotate z 47.15; rotate y 75.76; rotate z -34.51 -center {0 0 0} -zoom 40 -set antialiasDisplay - -// draw the standard (primitive) unit cell for reference - -try { -unitcell reset -unitcell primitive -draw ID uc diameter 0.03 unitcell mesh fill color translucent 0.1 grey -} - - - -/** - * - - -BCC = unitcell({0 0 0}, point(-5 5 5), point(5 -5 5), point(5 5 -5)) - -ORCF3 = demobz([4.44 4.44 4.44 90 111.106 129.77], true) -//or -demobz("a=2.0839934, b=1.9441904, c=1.6017959, alpha=71.26139, beta=62.0633, gamma=46.708725") - -from: -x = unitcell({0 0 0} {0 1.25 1.666} {1.0 0 1.666} {1.0 1.25 0} ) -print x -unitcell @x -demobz(show("unitcell/gam")) - -but - -TRI_new = demobz([2 2 3 90 109.45, 120],true) - - -a = {1/1 0 0} -b = {0 1/1 0} -c = {0 0 1/1} -print 1.0 * a -print 1.0 * b -print 1.0 * c -vab = b - a -vbc = c - b -vca = a - c -print 1.0*vab -print 1.0*vca -print 1.0*vbc - -show unitcell/g -polyhedra * off -draw vbc @b @c -draw vca @a @c color orange -draw vab @a @b color white - - -//Bob's test stuff: - -//constructing a Cartesian-space lattice based on formulas. -// See http://www.sciencedirect.com/science/article/pii/S0927025610002697 -alpha = 50 -function fa(alpha) { -cosa = cos(alpha) -sina = sin(alpha) -c = 1 -vc = point(0, c * cosa, c* sina) -b = 1.2 -a = 1/sqrt((1 - b * cosa/c)/(b*b * sina*sina)) -print a -print "1=" + (b * cosa/c + b*b*sina*sina/a/a) - -//va = point(a/2, b/2, 0) -//vb = point(-a/2, b/2 0) - -va = point(a, 0, 0) -vb = point(0, b, 0) -unitcell @{unitcell({0 0 0}, va, vb, vc)} -show unitcell/ga -demobz(show("unitcell/gam")) -print va -print vb -print vc -print b * cosa/c + b*b*sina*sina/a/a -zoom 50 -} diff --git a/legacy/spt/ext/xtal/data/aflow_prototype_html.zip b/legacy/spt/ext/xtal/data/aflow_prototype_html.zip deleted file mode 100644 index 20e2140..0000000 Binary files a/legacy/spt/ext/xtal/data/aflow_prototype_html.zip and /dev/null differ diff --git a/legacy/spt/ext/xtal/data/aflow_structures.json b/legacy/spt/ext/xtal/data/aflow_structures.json deleted file mode 100644 index edfa6ed..0000000 --- a/legacy/spt/ext/xtal/data/aflow_structures.json +++ /dev/null @@ -1 +0,0 @@ -{ "1": [ "AB2_aP12_1_4a_8a","ABC2_aP16_1_4a_4a_8a","A5B11CD8E_aP26_1_5a_11a_a_8a_a" ],"10": [ "A2B_mP6_10_mn_bg","AB3_mP16_10_mn_3m3n","AB_mP6_10_en_am","A_mP8_10_2m2n","ABC2_mP8_10_ac_eh_mn" ],"100": [ "A3B11C6_tP40_100_ac_bc2d_cd","A2B8C2D_tP26_100_c_abcd_c_a","ABC3_tP10_100_b_a_bc","ABC2_tP8_100_b_a_c" ],"101": [ "A7B7C2_tP32_101_bde_ade_d" ],"102": [ "A2B3_tP20_102_2c_b2c" ],"103": [ "AB4_tP10_103_a_d","A6B2C_tP72_103_abc5d_2d_abc" ],"104": [ "AB6C4_tP22_104_a_2ac_c","A5B5C4_tP28_104_ac_ac_c" ],"105": [ "A2BC2_tP20_105_f_ac_2e" ],"106": [ "A3BC3D_tP64_106_3c_c_3c_c" ],"107": [ "A5B7_tI24_107_ac_abd","AB_tI4_107_a_a","ABC3_tI10_107_a_a_ab" ],"108": [ "A3B5_tI32_108_ac_a2c" ],"109": [ "ABC_tI12_109_a_a_a","AB_tI8_109_a_a" ],"11": [ "A_mP16_11_8e","ABC3_mP10_11_e_e_ef","AB_mP4_11_e_e","ABC_mP6_11_e_e_e","A2B5C2_mP18_11_2e_e2f_2e","A3B_mP8_11_3e_e","A7B2C2_mP22_11_3e2f_2e_ab","AB2CD6_mP20_11_e_2e_e_2e2f" ],"110": [ "A2BC8_tI176_110_2b_b_8b" ],"111": [ "AB_tP8_111_n_n","A2B_tP12_111_2n_adf","A2BC4_tP7_111_f_a_n" ],"112": [ "AB4C_tP12_112_b_n_e" ],"113": [ "AB3_tP8_113_a_ce","A2BC7D2_tP24_113_e_a_cef_e","AB4CD2_tP16_113_c_f_a_e" ],"114": [ "A4B_tP10_114_e_a","A3B_tP32_114_3e_e","A19B15_tP68_114_bc4e_ac3e","A2B12C4D4E_tP46_114_d_3e_e_e_a" ],"115": [ "AB2_tP12_115_j_egi","A2B3_tP5_115_g_ag","ABC2_tP4_115_a_c_g" ],"116": [ "A2B3_tP20_116_bci_fj" ],"117": [ "A2B3_tP20_117_i_adgh" ],"118": [ "A5B3_tP32_118_g2i_aceh","A3B_tP16_118_ei_f" ],"119": [ "AB_tI4_119_c_a","A3B_tI24_119_b2i_af","AB2C_tI8_119_c_e_a","A2B7C2_tI44_119_i_bdefgh_i" ],"12": [ "AB3_mC16_12_g_ij","A_mC34_12_ah3i2j","AB2_mC6_12_a_i","A5B2_mC14_12_a2i_i","A_mC4_12_i","A_mC16_12_4i","A7B2C2_mC22_12_aij_h_i","ABC4_mC24_12_i_i_4i","AB2C_mC16_12_g_2i_i","A3BC2_mC24_12_ij_h_gi","A2B12CD6_mC42_12_i_2i2j_a_ij","AB6C11D6E4_mC112_12_e_gi2j_i5j_2i2j_2j","AB6C2D_mC40_12_ad_gh4i_j_bc","A2B2C5D24E8_mC82_12_h_i_agh_2i5j_2j","A13B4_mC34_12_b6i_2i","AB8C4_mC52_12_i_gi3j_2j","AB_mC24_12_3i_3i","A5B2C10D2E2_mC84_12_acghj_bdi_5j_2i_j","A2B3_mC20_12_2i_3i","AB2_mC18_12_ai_3i","A2B_mC12_12_2i_i","A2B_mC6_12_i_a","ABC3_mC20_12_g_i_ij","A8B2CD15E2_mC112_12_2i3j_j_ad_g4i5j_2i","AB6C2_mC18_12_a_3i_i","A3B4_mC14_12_ai_2i","A2B5C2_mC18_12_i_a2i_i","A13B4_mC102_12_dg8i5j_4ij","AB5_mC48_12_2i_ac5i2j" ],"120": [ "A4BC2_tI28_120_i_d_e","AB8C8D_tI72_120_c_2i_2i_b" ],"121": [ "A2BC4D_tI16_121_d_a_i_b","AB3_tI32_121_g_f2i","AB2_tI12_121_ab_i","A2B2C6D_tI44_121_i_i_ij_c","AB3C8_tI24_121_a_bd_2i" ],"122": [ 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"A2B7C2_tP88_78_4a_14a_4a" ],"79": [ "A2BC2_tI20_79_c_2a_c" ],"8": [ "A3BC_mC10_8_ab_a_a","AB3_mC32_8_4a_4a4b","A13B4_mC102_8_17a11b_8a2b","ABC2_mC8_8_a_a_b","AB3_mC32_8_4a_12a" ],"80": [ "AB2_tI48_80_2b_4b" ],"81": [ "AB2_tP12_81_adg_2h" ],"82": [ "AB4C_tI12_82_c_g_a","A2BC4_tI14_82_bc_a_g","A3B_tI32_82_3g_g","A2BCD4_tI16_82_ac_b_d_g" ],"83": [ "A3B2_tP10_83_adk_j" ],"84": [ "AB_tP16_84_cej_k" ],"85": [ "A2B_tP30_85_ab2g_cg","A3B6CD_tP44_85_bcg_3g_ac_e","AB5C_tP14_85_c_cg_b" ],"86": [ "AB3_tP32_86_g_3g","A2BC_tP32_86_2g_g_g","A4B11C2_tP68_86_2g_ab5g_g","AB6C_tP32_86_d_3g_c","ABC3_tP40_86_g_g_3g" ],"87": [ "A4B5_tI18_87_h_ah","AB4_tI10_87_a_h","AB4C24D12_tI82_87_a_h_2h2i_hi","AB6C2D_tI20_87_a_eh_d_b" ],"88": [ "A4B_tI20_88_f_a","AB2_tI96_88_2f_4f","A9B4C20_tI132_88_a2f_f_5f","AB4C_tI24_88_b_f_a","AB3_tI32_88_d_cf" ],"89": [ "A17BC4D_tP184_89_17p_p_4p_io" ],"9": [ "A2B_mC144_9_24a_12a","AB3_mC16_9_a_3a","A5B3_mC32_9_5a_3a","A6B36C11_mC212_9_6a_36a_11a","A3B5C4D2_mC56_9_3a_5a_4a_2a","A2B4C9D2_mC68_9_2a_4a_9a_2a" ],"90": [ "A4B2C13D_tP40_90_g_d_cef2g_c","AB4C17D4E_tP54_90_a_g_c4g_g_c","AB2C3D2_tP16_90_c_f_ce_e" ],"91": [ "ABC_tP24_91_d_d_d" ],"92": [ "A2B_tP12_92_b_a","A12BC10D_tP96_92_6b_a_5b_a","A2B_tP12_92_b_a.TeO2" ],"93": [ "AB32CD4E8_tP184_93_i_16p_af_2p_4p" ],"94": [ "A14B3C5_tP44_94_c3g_ad_bg","A6B2C_tP18_94_eg_c_a" ],"95": [ "ABC_tP24_95_d_d_d" ],"96": [ "A2B_tP36_96_3b_ab","A_tP12_96_ab" ],"97": [ "A2B8CD_tI24_97_d_k_a_b","AB8C2_tI44_97_e_2k_cd" ],"98": [ "A2B_tI12_98_f_a","A2B7C2_tI44_98_f_bcde_f" ],"99": [ "A3BC_tP5_99_bc_a_b" ] } \ No newline at end of file diff --git a/legacy/spt/ext/xtal/plott.spt b/legacy/spt/ext/xtal/plott.spt deleted file mode 100644 index 8a64c9d..0000000 --- a/legacy/spt/ext/xtal/plott.spt +++ /dev/null @@ -1,207 +0,0 @@ - -// plott.spt -// author: Bob Hanson 12/10/2013 9:47:25 AM -// modified 5/4/2014 7:19:33 AM -// 2022.05.24 added types occupancy and adp - -// plotT(@1) -// returns list of t mf mc ms pf pc -// where t runs from 0 to 1 by 0.02 -// mf are modulations using basis { a, b, and c } (fractional) -// mc are modulations using basis { x, y, z } (Cartesian) -// ms are modulations using basis { a*|a|, b*|b|, and c*|c| } (skew Cartesian) -// pf is the modulated position (fractional) -// pc is the modulated position (Cartesian) - -// also: -// plotT(@1, "mf", "occ|adp") -// plotT(@1, "mc", "occ|adp") -// plotT(@1, "ms", "occ|adp") -// plotT(@1, "pf", "occ|adp") -// plotT(@1, "pc", "occ|adp") - -// plotT(@1,@2) -// returns list of t d -// where t runs from 0 to 1 by 0.02 -// d is the Cartesian distance between the two modulated atoms - -// plotT(@1,@2,@3,@4) -// returns list of t d -// where t runs from 0 to 1 by 0.02 -// d is the angle 1-2-3 - -// plotT(@1,@2,@3,@4) -// returns list of t d -// where t runs from 0 to 1 by 0.02 -// d is the dihedral 1-2-3-4 - -//load c:/temp/sr2.cif {1 1 1} -//spacefill 0.1;wireframe 0.05 -//moveto /* time, axisAngle */ 1.0 { 620 604 -501 123.42} /* zoom, translation */ 56.76 -4.42 3.18 /* center, rotationRadius */ {1.9768493 13.3745 2.8501} 10.011758 /* navigation center, translation, depth */ {0 0 0} 0 0 0 /* cameraDepth, cameraX, cameraY */ 3.0 0.0 0.0; - - -function plotT(a, b, c, d) { - - var data = [] // data wihout headers - - modulation scale 1; - measure delete - set measurementlabels off - //set defaultdistancelabel "2: %5.3VALUE %UNITS"; - - // these can be made global by removing "var " here, if you want - - var at = [] // array of t values 0 to 1 - var am = [] // array of measurements - - // a.modulation(t) returns modulation in fractional coordinates - // a.modulation(1e10) returns unmodulated fractional position(s) as an array - - - if (d.type="bitset") { - - select ON a or b or c or d - measure @a @b @c @d - set echo bottom center;echo "@{format('%5.3f',getproperty('measurementinfo.1.value'))}"; - - var p1 = a.modulation(1e10)[1]; - var p2 = b.modulation(1e10)[1]; - var p3 = c.modulation(1e10)[1]; - var p4 = d.modulation(1e10)[1]; - for (var i = 0; i <= 50; i++) { - var t = i / 50.0; - at.push(t); - var b1 = a.modulation(t)[1]; - var b2 = b.modulation(t)[1]; - var b3 = b.modulation(t)[1]; - var b4 = b.modulation(t)[1]; - var m = angle((p1 + b1).xyz, (p2 + b2).xyz, (p3 + b3).xyz, (p4 + b4).xyz); - am.push(m); - } - - data = at.join(am) - - reset print - print "plotT for dihedral: " + a.label() + " --- " + b.label() + " --- " + c.label() + " --- " + d.label(); - - } else if (c.type="bitset") { - - select ON a or b or c - measure @a @b @c - set echo bottom center;echo "@{format('%5.3f',getproperty('measurementinfo.1.value'))}"; - - var p1 = a.modulation(1e10)[1]; - var p2 = b.modulation(1e10)[1]; - var p3 = c.modulation(1e10)[1]; - for (var i = 0; i <= 50; i++) { - var t = i / 50.0; - at.push(t); - var b1 = a.modulation(t)[1]; - var b2 = b.modulation(t)[1]; - var b3 = b.modulation(t)[1]; - var m = angle((p1 + b1).xyz, (p2 + b2).xyz, (p3 + b3).xyz); - am.push(m); - } - - data = at.join(am) - - reset print - print "plotT for angle: " + a.label() + " --- " + b.label() + " --- " + c.label(); - - } else if (b.type="bitset") { - - select ON a or b - set measurementunits angstroms - measure @a @b - set echo bottom center;echo "@{format('%5.3f',getproperty('measurementinfo.1.value'))}"; - - var p1 = a.modulation(1e10)[1]; - var p2 = b.modulation(1e10)[1]; - for (var i = 0; i <= 50; i++) { - var t = i / 50.0; - at.push(t); - var b1 = a.modulation(t)[1]; - var b2 = b.modulation(t)[1]; - var m = distance((p1 + b1).xyz, (p2 + b2).xyz); - am.push(m); - } - - data = at.join(am) - - reset print; - print "plotT for distance: " + a.label() + " --- " + b.label(); - - } else if (a.type="bitset") { - - var mtype = (b == "occ" ? "O" : b == "adp" ? "U" : "D"); - - - select ON a; - set echo bottom center;echo ""; - - var mf = [] // modulations (fractional coord) - var mc = [] // modulations (Cartesian; same as ms if a, b, and c are orthogonal) - var ms = [] // modulations (fractional coord scaled by a, b, and c -- "skewed Cartesian") - var pf = [] // modulated positions (fractional coord) - var pc = [] // modulated positions (Cartesian) - - var abc = {1 1 1/1}; - - for (var i = 0; i <= 50; i++) { - var t = i / 50.0; - at.push(t); - mf.push(a.modulation(mtype, t)[1]); - } - - // note that we can apply .xyz to arrays as well as values - - reset print - print "plotT for atom " + a.label(); - switch(mtype) { - case "O": - data = at.join(mf); - break; - case "U": - data = ["ADP is not implemented"]; - break; - default: // "dis" - mc = mf.xyz - ms = mf.mul3(abc) - pf = mf.add(p1) - pc = pf.xyz - var p1 = a.modulation(1e10)[1]; - - if (b == "") { - print "t \t mf=mod(a,b,c) \t mc=mod(x,y,z) \t ms=mod(a*|a|,b*|b|,c*|c|) \t pf=pt(a,b,c) \t pc=pt(x,y,z)" - data = at.join(mf).join(mu).join(ms).join(pf).join(pc); - } else { - print "t \t " + b - if (b.length == 2) { - data = at.join(@b); - } else { - var xyz = b[3]; - b = b[1][2]; - var m = @b; - am = (xyz == "x" ? m.x : xyz == "y" ? m.y : m.z); - data = at.join(am); - } - } - break; - } - } else { - - data = "plotT(a) or plotT(a,b) or plotT(a,b,c) or plotT(a,b,c,d)\n" - + " where a, b, c, and d are atoms such as @1 or {C1}\n" - + "or plotT(a,type)\n" - + " where a is an atom, and type is one of 'mf', 'mc', 'ms, 'pf', 'pc'\n" - + " indicating modulation(fractional, Cartesian, skewed Cartesian) or point(fractional or Cartesian)"; - - } - - if(am.length) { - print "min: " + am.min + " max: " + am.max + "\nave: " + am.average + " stddev: " + am.stddev - } - return data; -} - -print plotT() diff --git a/legacy/spt/ext/xtal/showgs.spt b/legacy/spt/ext/xtal/showgs.spt deleted file mode 100644 index 50854a0..0000000 --- a/legacy/spt/ext/xtal/showgs.spt +++ /dev/null @@ -1,17 +0,0 @@ -function showGP(fname) { - if (fname) { - load @fname packed - } - spacefill 0.3 - wireframe off - color property z -} - -//showGP("t50_GF.bcs") - -load data "sg"155 -4 4 4 45 45 45 -1 -Ba 1 8m 0.08 0.13 0.23 -end "sg" packed -showGP() diff --git a/legacy/supersimple.htm b/legacy/supersimple.htm deleted file mode 100644 index f0e4674..0000000 --- a/legacy/supersimple.htm +++ /dev/null @@ -1,40 +0,0 @@ - - - -Super-Simple JSmol - - - - - - -spin on - -spin off - - diff --git a/legacy/supersimple2.htm b/legacy/supersimple2.htm deleted file mode 100644 index 7533510..0000000 --- a/legacy/supersimple2.htm +++ /dev/null @@ -1,52 +0,0 @@ - - - -Super-Simple JSmol (2) - - - - - - - - - diff --git a/legacy/sync2.htm b/legacy/sync2.htm deleted file mode 100644 index a5ebe6a..0000000 --- a/legacy/sync2.htm +++ /dev/null @@ -1,155 +0,0 @@ - - - - - - - - - - - - - - - - - -
    -
    -Synchronize -
    - -
    File-derived structure -


    - -
    Jmol-derived structure -    		 -This page demonstrates how to synchronize applets in Jmol. -The two applets are jmolAppletA and jmolAppletB. Once the checkbox is checked, going to either one controls the other. - -The command used here is simply: -
    -
-function sync() {
- var syncing = document.getElementById("drive").checked
- var s = (syncing ? 'sync * on; sync * "set syncMouse true"': 'sync * off')
- jmolScript(s, "A");
-}
-
    - -Alternatively, we could have used: -

    -jmolScript("sync . ON;sync > SLAVE", "A") -

    -which would cause only the applet on the top to do the controlling, but allowed the bottom applet to be moved independently of that control. -Also, if you open a console on one, you can give commands to the other using something like: - -
    -
-sync > "background black"
-
-
    - -The ">" means "all other synchronized applets". -Other options include "*" (all synchronized applets) -and "." (only this applet, if it is synchronized). -In addition, you can specify the applet by its extension, "A" or "B", or by its full name, "jmolAppletA" or "jmolAppletB" in this case. - -

    -Starting with Jmol 11.6, you can also use the script command with the APPLET option to send scripts to one or more applets. This operation is independent of the state of sync being ON or OFF. -
    -
-script APPLET * "background yellow"
-
-
    -

    -Also new in Jmol 11.6, you can use the Jmol math script() function to get information from another applet. Simply indicate the target applet as a second parameter to the script command. For example, from Applet A's console, type: -
    -
-print script("show orientation","B")
-
-
    - -
    -
    -Jmol version=11.3.9
-
-# new feature: synchronization of applets using Jmol scripts:
-#
-# sync .|>|*|appletId[syncId] ON|OFF|SLAVE|command
-#
-# The sync command allows two or more applets to be synchronized in
-# terms of orientation. Move one with the mouse, and the other moves as well.
-# In addition, the sync command allows ANY command to be sent to one or more
-# other applets directly, without the intervention of JavaScript.
-#
-# Applets are identified by appletId (jmolApplet0, for instance)
-# along with an optional bracketed sync group identifier -- generally a random 
-# number that identifies the page containing the controlling applet. If the 
-# syncId is not given, then the ID for the page containing the controlling applet
-# is used. This feature is important for cross-frame synchronization only. 
-#
-#
-# .          this applet only
-# >          all applets except this one
-# *          all applets
-# appletId   id of a specific applet
-# [syncId]   (optional) a unique string of digits -- brackets included
-#
-# ON         sync as driver (default)
-# OFF        turn sync off
-# SLAVE      turn sync on, but not as driver
-# command    command to send
-#
-# for example:
-#
-# sync *   # synchronize all applets as drivers
-# sync jmolApplet1  #syncs this applet with jmolApplet1 both as drivers
-# sync > "set echo top left;echo OK"  # sends OK to top left of all OTHER applets
-# sync jmolApplet2[254678942] OFF  # turns sync off for an applet ON A DIFFERENT PAGE
-#                                  # or in a different FRAME
-# sync . OFF # turns sync off for this applet
-#
-# new Jmol.js feature: jmolGetSyncId(); jmolSetSyncId(id);
-# allows control over the sync ID via javascript. jmolSetSyncId(id)
-# should be called prior to jmolApplet() and should incorporate some sort of
-# random digits and no space characters. (A number is good.)
-# This should only be necessary for multi-frame pages. 
-# -----------------------------------------------------------------------------
-
    -
    - - - - \ No newline at end of file diff --git a/legacy/sync4.htm b/legacy/sync4.htm deleted file mode 100644 index 0199786..0000000 --- a/legacy/sync4.htm +++ /dev/null @@ -1,77 +0,0 @@ - - - - - - - - - -
    -Synchronize reset - -just two -
    - - - - - - - - - -
    - -
    File-derived structure -    		 - -
    Jmol-derived structure -
    - -
    wireframe (independently rotatable follower) -    		 - -
    spacefill (independently rotatable follower) -
    - - - - \ No newline at end of file diff --git a/legacy/sync4b.htm b/legacy/sync4b.htm deleted file mode 100644 index 665d688..0000000 --- a/legacy/sync4b.htm +++ /dev/null @@ -1,98 +0,0 @@ - - - - - - - - -
    -Synchronize reset - -just two -
    - - - - - - - - -
    -
    -
    File-derived structure -    		 -
    -
    Jmol-derived structure -
    -
    -
    wireframe (independently rotatable follower) -    		 -
    -
    spacefill (independently rotatable follower) -
    - - - - \ No newline at end of file diff --git a/legacy/tabtest.htm b/legacy/tabtest.htm deleted file mode 100644 index 1b0256c..0000000 --- a/legacy/tabtest.htm +++ /dev/null @@ -1,11 +0,0 @@ - - -tab-opening test - - - -st olaf test -uwi test -st olaf test 2 - - diff --git a/legacy/test2.htm b/legacy/test2.htm deleted file mode 100644 index 5d56faa..0000000 --- a/legacy/test2.htm +++ /dev/null @@ -1,295 +0,0 @@ - - -HTML5-only and WebGL Jmol Demo - - - - - - - - - - - - - - - - - - - - - - - -
    -For a zip file containing all the files in this directory, -see https://chemapps.stolaf.edu/jmol/zip/Jmol.zip. - -This test page uses unminified files and can implement the signed Jmol applet, the unsigned Jmol applet, or just JavaScript and HTML5 with or without WebGL. - -Credits: -WebGL interface written by Takanori Nakane. -Java2Script written by Zhou Renjian, et al. -Jzlib written by Atsuhiko Yamanaka. -Jmol code conversion to JavaScript by Bob Hanson. - -
    - - - - -
    -console -image -display -faster -sharper -
    -platformSpeed: -8 -7 -6 -5 -4 -3 -2 -1 -
    -info show -clear -hide - -
    spacefill -wire -ball&stick -cartoons -fancy -not -flat - -
    color atomno -color cpk -color structure -
    -isosurface vdw -off -mep -translucent -opaque - - -
    -labels on -off -echo -larger -smaller - -    		 -Try various buttons. If anything doesn't work please let me know. -

    - - -Current status: 7 SEP 2013 - -Jmol is working completely Java-free, requiring only HTML5. -The platformSpeed option (set 1 to 10) allows for rapid rotation of models for platforms that have limited JavaScript capability (iPad/iPhone, tablets). - -Popup menu, script queuing, animation, spin, vibration, move, moveto, hover, and (guided) navigation, pause/resume are all working; -echos/labels working; antialiasDisplay working; -synchronous binary and XML file reading working; -cartoons, translucency, surfaces -- all are working in a simple HTML5 2D canvas. WebGL is less developed, with just basic shapes and no text. - - -Enter "!" and a command into the search box and press ENTER to execute a script command. - -

    -
    -rendering options: -
    - unsigned Jmol applet -
    -signed Jmol applet -
    -JSmol (HTML5 only) -
    - JSmol (WebGL) -
    - keyword searches -
    - =caffeine? (RCSB) -
    - =1blu? (RCSB) -
    - =1crn? (RCSB) -    		 - this-domain calls -
    - EDS map test -
    - 2.2MB EDM test -
    - local file reading -
    - minimize - drag-minimize - !quit -
    - flexible fit -
    - PyMOL session - dna -
    - estron.cml - vasp.xml - water.xodydata -
    - thread test -
    - pause - resume -
    - !quit - !exit -
    - moveto -
    - delay/hover -
    - animation -
    - spin/vibration -
    - mo homo SQUARED -
    - load data/1hxw.png (image) -
    - load data/square_planar.spartan -
    - load data/water.xyz.gz -
    - pmesh "data/sage.pmesh" -
    - load data/caffeine.mol -
    - isosurface "caffeine.jvxl" -
    - load data/1crn.pdb -
    - load data/k04041.cif {1 1 1} -
    - load data/cl2o.gamess -
    - (load +) mo homo -
    - mo lumo - mesh - fill -
    -
    - image - x 0.5 - x 1.0 - x 2.0 - off - on - front - mid - back -
    -
    - cyclflip2.spt - !quit -
    -
    - -     		- direct database calls(unless MSIE) -
    - load $caffeine (from NCI) -
    - load =1blu (from RCSB) -
    - load =1d66 (from RCSB) -
    - load =4tra (from RCSB) -
    - load :1983 (PubChem CID) -
    - load :aspirin (PubChem name) -
    - load :smiles:CC/C=C/CC (PubChem SMILES) -
    - load $CC/C=C/CC (NCI SMILES) -
    - load :caffeine (PubChem, with mep) -
    - load $caffeine (NCI, with MMFF94 mep) -
    - load ==HEM (RCSB ligand) -
    -
    -
    -
    - - diff --git a/legacy/testEPFL.htm b/legacy/testEPFL.htm deleted file mode 100644 index 4b19384..0000000 --- a/legacy/testEPFL.htm +++ /dev/null @@ -1,61 +0,0 @@ -
    - - - -
    \ No newline at end of file diff --git a/legacy/testPC.htm b/legacy/testPC.htm deleted file mode 100644 index 834ebe8..0000000 --- a/legacy/testPC.htm +++ /dev/null @@ -1,83 +0,0 @@ - - - -Test of NCBI/PubChem and NCI/CADD AJAX calls - - - - - -
    NCBI/PubChemNCI/CIR
    -test http sync (failing in FF) -test https sync (works) -
    -test http async (failing in FF) -test https async (works) -
    -
    -My observations are that PubChem access is now
    (as of 3/7/2014) by https only. -This is a problem. -    		 -test http sync (works) -test https sync (will time out) -
    -test http async (works) -test https async (will time out) -
    -
    -NCI's Chemical Identifier Resolver does not provide https service. -
    This is a different problem. -
    -
    -
    - - diff --git a/legacy/testa.htm b/legacy/testa.htm deleted file mode 100644 index 5d80b6e..0000000 --- a/legacy/testa.htm +++ /dev/null @@ -1,124 +0,0 @@ - - -HTML5-only AstexViewer test - - - - - - - - - - - - - - - - - - - - - - -
    -
    - - - - -faster -sharper -
    -info show -clear -hide - -    		 -

    - - -This page is only for debugging. It is a test of porting OpenAstexViewer to JavaScript and loads slowly because it is reading uncompressed individual files. -As of July 24, 2014, OpenAstexViewer/HTML5 is loading small molecules -from NCI and PubChem, reading PDB files from RCSB (San Diego), reading mmCIF files from EBI (Cambridge, UK), creating surfaces, and drawing bonds, atoms, and -cartoons. -

    -Use the search box to load a new molecule via one of the four databases. Enter commands into the text area and press EXECUTE to execute an OpenAstexViewer script command. -     -

    -
    -surface -solid true s red all; (takes a few seconds) -
    -surface -solid false s orange all; -
    -display wide all; -
    -display sticks all;display lines none; -
    -clip 5; -clip 10; -clip 100; -
    secstruc all;schematic -name -colorbyss true 'ts' all; -
    background white; -background black; -
    -
    Enter commands here, terminated with semicolons: -
    - - -
    -
    - - - diff --git a/legacy/testepfl13c.htm b/legacy/testepfl13c.htm deleted file mode 100644 index a09a667..0000000 --- a/legacy/testepfl13c.htm +++ /dev/null @@ -1,61 +0,0 @@ -
    - - - -
    \ No newline at end of file diff --git a/legacy/testjsv.htm b/legacy/testjsv.htm deleted file mode 100644 index 486238c..0000000 --- a/legacy/testjsv.htm +++ /dev/null @@ -1,62 +0,0 @@ - - - - - - - - - - - - - - - - - - - -
    -
    -
    - - - diff --git a/legacy/testjsv_predict.htm b/legacy/testjsv_predict.htm deleted file mode 100644 index d7e8185..0000000 --- a/legacy/testjsv_predict.htm +++ /dev/null @@ -1,127 +0,0 @@ - - - -JSpecView/JSME/nmrdb/NIH-Resolver demo - - - - - - - - - - - - - - - - - - - - -
    -
    - -    		 - - -
    - -
    -info -clear -spectrum - (note that OH and NH hydrogens will not be shown) -
    -
    -
    -This page illustrates how we can use JSME (the JavaScript Molecular Editor) -
    along with JSpecView to quickly get a simulated spectrum for a compound of our choice. -

    JSmol on this page calls servers in Frederick, Maryland (NIH resolver, for name-to-structure) -
    and Lausanne, Switzerland (nmrdb, for structure-to-spectrum) -

    Draw a chemical structure -
    or search for a chemical identifier such as caffeine or CCOCC, -
    then press .     -

    Note that these spectra are just predictions. -
    They may differ significantly from actual NMR spectra.     - -
    -
    - -credits: - -JSmol and page development: Bob Hanson -JSME: Peter Ertl, Bruno Bienfait -JSpecView: Robert Lancashire, Bob Hanson -nmrdb: Luc Patiny -NIH Resolver: Markus Sitzmann -Java2Script: Zhou Renjian - - - -
    -
    - - diff --git a/legacy/testsave.htm b/legacy/testsave.htm deleted file mode 100644 index 3957cf5..0000000 --- a/legacy/testsave.htm +++ /dev/null @@ -1,303 +0,0 @@ - - -HTML5-only and WebGL Jmol Demo - - - - - - - - - - - - - - - - - - - - - - - -
    -For a zip file containing all the files in this directory, -see https://chemapps.stolaf.edu/jmol/zip/Jmol.zip. - -This test page uses unminified files and can implement the signed Jmol applet, the unsigned Jmol applet, or just JavaScript and HTML5 with or without WebGL. - -Credits: -WebGL interface written by Takanori Nakane. -Java2Script written by Zhou Renjian, et al. -Jzlib written by Atsuhiko Yamanaka. -Jmol code conversion to JavaScript by Bob Hanson. - -
    - - - - -
    -console -image -display -faster -sharper -
    -platformSpeed: -8 -7 -6 -5 -4 -3 -2 -1 -
    -info show -clear -hide - -
    spacefill -wire -ball&stick -cartoons -fancy -not -flat - -
    color atomno -color cpk -color structure -
    -isosurface vdw -off -mep -translucent -opaque - - -
    -labels on -off -echo -larger -smaller - -    		 -Try various buttons. If anything doesn't work please let me know. -

    - - -Current status: 7 SEP 2013 - -Jmol is working completely Java-free, requiring only HTML5. -The platformSpeed option (set 1 to 10) allows for rapid rotation of models for platforms that have limited JavaScript capability (iPad/iPhone, tablets). - -Popup menu, script queuing, animation, spin, vibration, move, moveto, hover, and (guided) navigation, pause/resume are all working; -echos/labels working; antialiasDisplay working; -synchronous binary and XML file reading working; -cartoons, translucency, surfaces -- all are working in a simple HTML5 2D canvas. WebGL is less developed, with just basic shapes and no text. - - -Enter "!" and a command into the search box and press ENTER to execute a script command. - -

    -
    -rendering options: -
    - unsigned Jmol applet -
    -signed Jmol applet -
    -JSmol (HTML5 only) -
    - JSmol (WebGL) -
    - keyword searches -
    - =caffeine? (RCSB) -
    - =1blu? (RCSB) -
    - =1crn? (RCSB) -    		 - this-domain calls -
    - 2.2MB EDM test -
    - local file reading -
    - minimize - drag-minimize - !quit -
    - flexible fit -
    - PyMOL session - dna -
    - estron.cml - vasp.xml - water.xodydata -
    - thread test -
    - pause - resume -
    - !quit - !exit -
    - moveto -
    - delay/hover -
    - animation -
    - spin/vibration -
    - mo homo SQUARED -
    - load data/1hxw.png (image) -
    - load data/square_planar.spartan -
    - load data/water.xyz.gz -
    - pmesh "data/sage.pmesh" -
    - load data/caffeine.mol -
    - isosurface "caffeine.jvxl" -
    - load data/1crn.pdb -
    - load data/k04041.cif {1 1 1} -
    - load data/cl2o.gamess -
    - (load +) mo homo -
    - mo lumo - mesh - fill -
    -
    - image - x 0.5 - x 1.0 - x 2.0 - off - on - front - mid - back -
    -
    - cyclflip2.spt - !quit -
    -
    - -     		- direct database calls(unless MSIE) -
    - load $caffeine (from NCI) -
    - load =1blu (from RCSB) -
    - load =1d66 (from RCSB) -
    - load =4tra (from RCSB) -
    - load :1983 (PubChem CID) -
    - load :aspirin (PubChem name) -
    - load :smiles:CC/C=C/CC (PubChem SMILES) -
    - load $CC/C=C/CC (NCI SMILES) -
    - load :caffeine (PubChem, with mep) -
    - load $caffeine (NCI, with MMFF94 mep) -
    - load ==HEM (RCSB ligand) - -
    -
    - - diff --git a/legacy/validation.htm b/legacy/validation.htm deleted file mode 100644 index 6c4a2a6..0000000 --- a/legacy/validation.htm +++ /dev/null @@ -1,328 +0,0 @@ - - - - - - - - - -
    - - - - - - -
    -This page visualizes -validation -data brought into Jmol using the
    LOAD /val option. For example: load *1cbs/val -
    -
    -
    - -
    -Zoom out automatically -Add labels -
    -raw data (JSON) -    -summary report (PDF) -    -full report (PDF) -
    -
    -Click on an atom to center it and show the electron density
    within - Angstroms of its group. zoom out -
    -
    -set platformSpeed... -   -8 -7 -6 -5 -4 -3 -2 -1 - - -    		 - - - -
    - -
    - -
    - - - - - - -
    - - - \ No newline at end of file diff --git a/legacy/vibrate.htm b/legacy/vibrate.htm deleted file mode 100644 index 7ac25f4..0000000 --- a/legacy/vibrate.htm +++ /dev/null @@ -1,100 +0,0 @@ - - - - - jmol applet vibrations demo - - - - - -
    - - - - - - - -
    -

    automatically read vibrations in SMOL files

    - -     		- - -
    - - Of course, all the other Jmol script commands work as well:
    - -
    - -
    -
    -
    -
    - - - diff --git a/package.json b/package.json index 0debca4..2d5b48d 100644 --- a/package.json +++ b/package.json @@ -10,12 +10,10 @@ "start-safe": "electron . --disable-hardware-acceleration", "start-debug": "electron . --enable-logging=file --log-file=jlmol-debug.log --log-level=0", "start-safe-debug": "electron . --disable-hardware-acceleration --enable-logging --log-level=0", - "debug-gpu": "electron debug-gpu.js", "build": "electron-builder -mwl", "build:windows": "electron-builder --win", "build:mac": "electron-builder --mac", "build:linux": "electron-builder --linux", - "check-version": "node build-version.js", "update-elemco-options": "node scripts/parse-elemco-options.js && node scripts/check-elemco-sync.js", "update-elemco-macros": "node scripts/parse-elemco-macros.js && node scripts/check-elemco-sync.js", "check-elemco-sync": "node scripts/check-elemco-sync.js",