├── DiffDock_SingleComplex.ipynb ├── LICENSE ├── README.md └── data ├── ligand.sdf └── protein.pdb /DiffDock_SingleComplex.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": { 6 | "id": "view-in-github", 7 | "colab_type": "text" 8 | }, 9 | "source": [ 10 | "\"Open" 11 | ] 12 | }, 13 | { 14 | "cell_type": "markdown", 15 | "source": [ 16 | "# DiffDock\n", 17 | "Dock a small molecules on to protein structures using DiffDock approach\n", 18 | "\n", 19 | "1. This notebook allows you to run diffdock on single protein/ligands and also multiple proteins/ligands.\n", 20 | "\n", 21 | "2. Colab basic version works fine with single simulations. \"Premium GPU\" (colab pro), and even then it may fail on large complexes.\n", 22 | "\n", 23 | "## References:\n", 24 | "\n", 25 | "[Research Article](https://arxiv.org/abs/2210.01776)\n", 26 | "\n", 27 | "[Github](https://github.com/gcorso/DiffDock)\n", 28 | "\n", 29 | "[Interactive Online tool by Simon Duerr](https://huggingface.co/spaces/simonduerr/diffdock)\n", 30 | "\n", 31 | "[Colab Notebook by Brian Naughton](https://colab.research.google.com/drive/1nvCyQkbO-TwXZKJ0RCShVEym1aFWxlkX). The current notebook revised from Brain's work/code.\n", 32 | "\n", 33 | "\n", 34 | "\n", 35 | "\n" 36 | ], 37 | "metadata": { 38 | "id": "s4ov_2_SdX8J" 39 | } 40 | }, 41 | { 42 | "cell_type": "code", 43 | "source": [ 44 | "# Start with mapping Google Drive to Colab\n", 45 | "from google.colab import drive\n", 46 | "drive.mount('/content/drive')" 47 | ], 48 | "metadata": { 49 | "colab": { 50 | "base_uri": "https://localhost:8080/" 51 | }, 52 | "id": "CE1D_307TPZc", 53 | "outputId": "13d3f3e9-1ed4-4c15-f40e-7714ceef6564" 54 | }, 55 | "execution_count": 2, 56 | "outputs": [ 57 | { 58 | "output_type": "stream", 59 | "name": "stdout", 60 | "text": [ 61 | "Mounted at /content/drive\n" 62 | ] 63 | } 64 | ] 65 | }, 66 | { 67 | "cell_type": "markdown", 68 | "source": [ 69 | "**Step 1**: Setup working directory named \"DiffDock_V2\" in your Google Drive and update directory path.\n", 70 | "\n", 71 | "Copy or move this colab notebook to the current directory." 72 | ], 73 | "metadata": { 74 | "id": "8wsKRnvhMqSE" 75 | } 76 | }, 77 | { 78 | "cell_type": "code", 79 | "source": [ 80 | "## Enable this code inorder to create DiffDock_V2 directory\n", 81 | "## Pls ignore this step if you have already created one \n", 82 | "#%cd /content/drive/MyDrive\n", 83 | "#%mkdir DiffDock_V2\n", 84 | "#%cd DiffDock_V2\n", 85 | "#%ls" 86 | ], 87 | "metadata": { 88 | "id": "tMtmKxmNbC3N" 89 | }, 90 | "execution_count": 3, 91 | "outputs": [] 92 | }, 93 | { 94 | "cell_type": "markdown", 95 | "source": [ 96 | "If you have already created or would like to work on different directory; please update the path accordingly" 97 | ], 98 | "metadata": { 99 | "id": "Av8ynSKRb3zc" 100 | } 101 | }, 102 | { 103 | "cell_type": "code", 104 | "source": [ 105 | "%cd /content/drive/MyDrive/DiffDock_V2\n", 106 | "%ls" 107 | ], 108 | "metadata": { 109 | "colab": { 110 | "base_uri": "https://localhost:8080/" 111 | }, 112 | "id": "qOUZ0HWiiGPg", 113 | "outputId": "d02afcd1-8adb-4801-ff48-62ef9b6a2787" 114 | }, 115 | "execution_count": 4, 116 | "outputs": [ 117 | { 118 | "output_type": "stream", 119 | "name": "stdout", 120 | "text": [ 121 | "/content/drive/MyDrive/DiffDock_V2\n", 122 | "\u001b[0m\u001b[01;34mDiffDock\u001b[0m/ DiffDock_V2.ipynb DiffDock_V3.ipynb \u001b[01;34mprolif\u001b[0m/ Untitled0.ipynb\n" 123 | ] 124 | } 125 | ] 126 | }, 127 | { 128 | "cell_type": "markdown", 129 | "metadata": { 130 | "id": "ZAH5NYgIWIlI" 131 | }, 132 | "source": [ 133 | "## Step 2: \n", 134 | "Install the dependencies for DiffDock " 135 | ] 136 | }, 137 | { 138 | "cell_type": "markdown", 139 | "metadata": { 140 | "id": "Dq9PwzHUWDlj" 141 | }, 142 | "source": [ 143 | "## Install prerequisites" 144 | ] 145 | }, 146 | { 147 | "cell_type": "code", 148 | "execution_count": 5, 149 | "metadata": { 150 | "id": "FSbikKk6fXAu", 151 | "colab": { 152 | "base_uri": "https://localhost:8080/" 153 | }, 154 | "outputId": "80d44276-3f0f-4b4f-809f-a41dba0d0531" 155 | }, 156 | "outputs": [ 157 | { 158 | "output_type": "stream", 159 | "name": "stdout", 160 | "text": [ 161 | "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n", 162 | "Collecting ipython-autotime\n", 163 | " Downloading ipython_autotime-0.3.1-py2.py3-none-any.whl (6.8 kB)\n", 164 | "Requirement already satisfied: ipython in /usr/local/lib/python3.7/dist-packages (from ipython-autotime) (7.9.0)\n", 165 | "Requirement already satisfied: setuptools>=18.5 in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (57.4.0)\n", 166 | "Collecting jedi>=0.10\n", 167 | " Downloading jedi-0.18.1-py2.py3-none-any.whl (1.6 MB)\n", 168 | "\u001b[K |████████████████████████████████| 1.6 MB 7.0 MB/s \n", 169 | "\u001b[?25hRequirement already satisfied: backcall in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (0.2.0)\n", 170 | "Requirement already satisfied: pexpect in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (4.8.0)\n", 171 | "Requirement already satisfied: pickleshare in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (0.7.5)\n", 172 | "Requirement already satisfied: pygments in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (2.6.1)\n", 173 | "Requirement already satisfied: traitlets>=4.2 in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (5.1.1)\n", 174 | "Requirement already satisfied: decorator in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (4.4.2)\n", 175 | "Requirement already satisfied: prompt-toolkit<2.1.0,>=2.0.0 in /usr/local/lib/python3.7/dist-packages (from ipython->ipython-autotime) (2.0.10)\n", 176 | "Requirement already satisfied: parso<0.9.0,>=0.8.0 in /usr/local/lib/python3.7/dist-packages (from jedi>=0.10->ipython->ipython-autotime) (0.8.3)\n", 177 | "Requirement already satisfied: wcwidth in /usr/local/lib/python3.7/dist-packages (from prompt-toolkit<2.1.0,>=2.0.0->ipython->ipython-autotime) (0.2.5)\n", 178 | "Requirement already satisfied: six>=1.9.0 in /usr/local/lib/python3.7/dist-packages (from prompt-toolkit<2.1.0,>=2.0.0->ipython->ipython-autotime) (1.15.0)\n", 179 | "Requirement already satisfied: ptyprocess>=0.5 in /usr/local/lib/python3.7/dist-packages (from pexpect->ipython->ipython-autotime) (0.7.0)\n", 180 | "Installing collected packages: jedi, ipython-autotime\n", 181 | "Successfully installed ipython-autotime-0.3.1 jedi-0.18.1\n", 182 | "time: 824 µs (started: 2022-10-24 01:35:20 +00:00)\n" 183 | ] 184 | } 185 | ], 186 | "source": [ 187 | "!pip install ipython-autotime\n", 188 | "%load_ext autotime" 189 | ] 190 | }, 191 | { 192 | "cell_type": "code", 193 | "execution_count": 6, 194 | "metadata": { 195 | "id": "hTQPGM8ptbRy", 196 | "colab": { 197 | "base_uri": "https://localhost:8080/" 198 | }, 199 | "outputId": "2c409b05-705b-49b0-f041-950533be8324" 200 | }, 201 | "outputs": [ 202 | { 203 | "output_type": "stream", 204 | "name": "stdout", 205 | "text": [ 206 | "/content/drive/MyDrive/DiffDock_V2\n", 207 | "fatal: destination path 'DiffDock' already exists and is not an empty directory.\n", 208 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 209 | "HEAD is now at 0f9c419 improve README\n", 210 | "time: 24 s (started: 2022-10-24 01:35:20 +00:00)\n" 211 | ] 212 | } 213 | ], 214 | "source": [ 215 | "%cd /content/drive/MyDrive/DiffDock_V2\n", 216 | "!git clone https://github.com/gcorso/DiffDock.git\n", 217 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock\n", 218 | "!git checkout 0f9c419 # remove/update for more up to date code" 219 | ] 220 | }, 221 | { 222 | "cell_type": "code", 223 | "execution_count": 7, 224 | "metadata": { 225 | "id": "0vSCAwwrtdr8", 226 | "colab": { 227 | "base_uri": "https://localhost:8080/" 228 | }, 229 | "outputId": "e9c697eb-463c-4e85-f925-f56c3a1f4b09" 230 | }, 231 | "outputs": [ 232 | { 233 | "output_type": "stream", 234 | "name": "stdout", 235 | "text": [ 236 | "\u001b[?25l\r\u001b[K |█████ | 10 kB 15.5 MB/s eta 0:00:01\r\u001b[K |██████████ | 20 kB 16.9 MB/s eta 0:00:01\r\u001b[K |███████████████▏ | 30 kB 21.4 MB/s eta 0:00:01\r\u001b[K |████████████████████▏ | 40 kB 6.7 MB/s eta 0:00:01\r\u001b[K |█████████████████████████▏ | 51 kB 6.7 MB/s eta 0:00:01\r\u001b[K |██████████████████████████████▎ | 61 kB 7.7 MB/s eta 0:00:01\r\u001b[K |████████████████████████████████| 65 kB 2.1 MB/s \n", 237 | "\u001b[?25h Building wheel for pyg (setup.py) ... \u001b[?25l\u001b[?25hdone\n", 238 | " Building wheel for pkgtools (setup.py) ... \u001b[?25l\u001b[?25hdone\n", 239 | "\u001b[K |████████████████████████████████| 2.6 MB 7.3 MB/s \n", 240 | "\u001b[K |████████████████████████████████| 36.8 MB 24 kB/s \n", 241 | "\u001b[K |████████████████████████████████| 117 kB 7.1 MB/s \n", 242 | "\u001b[K |████████████████████████████████| 878 kB 7.1 MB/s \n", 243 | "\u001b[K |████████████████████████████████| 5.7 MB 5.6 MB/s \n", 244 | "\u001b[?25h Installing build dependencies ... \u001b[?25l\u001b[?25hdone\n", 245 | " Getting requirements to build wheel ... \u001b[?25l\u001b[?25hdone\n", 246 | " Preparing wheel metadata ... \u001b[?25l\u001b[?25hdone\n", 247 | " Building wheel for nglview (PEP 517) ... \u001b[?25l\u001b[?25hdone\n", 248 | "\u001b[K |████████████████████████████████| 16.1 MB 7.7 MB/s \n", 249 | "\u001b[?25htime: 1min 19s (started: 2022-10-24 01:35:44 +00:00)\n" 250 | ] 251 | } 252 | ], 253 | "source": [ 254 | "!pip install pyg==0.7.1 --quiet\n", 255 | "!pip install pyyaml==6.0 --quiet\n", 256 | "!pip install scipy==1.7.3 --quiet\n", 257 | "!pip install networkx==2.6.3 --quiet\n", 258 | "!pip install biopython==1.79 --quiet\n", 259 | "!pip install rdkit-pypi==2022.03.5 --quiet\n", 260 | "!pip install e3nn==0.5.0 --quiet\n", 261 | "!pip install spyrmsd==0.5.2 --quiet\n", 262 | "!pip install pandas==1.3.5 --quiet\n", 263 | "!pip install biopandas==0.4.1 --quiet\n", 264 | "!pip install torch==1.12.1+cu113 --quiet\n", 265 | "!pip install nglview --quiet\n", 266 | "!pip install -q nglview pytraj --quiet" 267 | ] 268 | }, 269 | { 270 | "cell_type": "code", 271 | "execution_count": 8, 272 | "metadata": { 273 | "id": "_RZ9qNmHcLMX", 274 | "colab": { 275 | "base_uri": "https://localhost:8080/" 276 | }, 277 | "outputId": "1b9e9205-ad8b-48cd-e2e1-0377e428301e" 278 | }, 279 | "outputs": [ 280 | { 281 | "output_type": "stream", 282 | "name": "stdout", 283 | "text": [ 284 | "\u001b[33mWARNING: Skipping torch-scatter as it is not installed.\u001b[0m\n", 285 | "\u001b[33mWARNING: Skipping torch-sparse as it is not installed.\u001b[0m\n", 286 | "\u001b[33mWARNING: Skipping torch-geometric as it is not installed.\u001b[0m\n", 287 | "\u001b[33mWARNING: Skipping torch-cluster as it is not installed.\u001b[0m\n", 288 | "\u001b[K |████████████████████████████████| 7.9 MB 8.8 MB/s \n", 289 | "\u001b[K |████████████████████████████████| 3.5 MB 8.4 MB/s \n", 290 | "\u001b[K |████████████████████████████████| 2.4 MB 7.8 MB/s \n", 291 | "\u001b[?25h Building wheel for torch-geometric (setup.py) ... \u001b[?25l\u001b[?25hdone\n", 292 | "time: 29.3 s (started: 2022-10-24 01:37:04 +00:00)\n" 293 | ] 294 | } 295 | ], 296 | "source": [ 297 | "import torch\n", 298 | "\n", 299 | "try:\n", 300 | " import torch_geometric\n", 301 | "except ModuleNotFoundError:\n", 302 | " !pip uninstall torch-scatter torch-sparse torch-geometric torch-cluster --y\n", 303 | " !pip install torch-scatter -f https://data.pyg.org/whl/torch-{torch.__version__}.html --quiet\n", 304 | " !pip install torch-sparse -f https://data.pyg.org/whl/torch-{torch.__version__}.html --quiet\n", 305 | " !pip install torch-cluster -f https://data.pyg.org/whl/torch-{torch.__version__}.html --quiet\n", 306 | " !pip install git+https://github.com/pyg-team/pytorch_geometric.git --quiet # no version for some reason??" 307 | ] 308 | }, 309 | { 310 | "cell_type": "markdown", 311 | "metadata": { 312 | "id": "VgNOaZ3YdKsg" 313 | }, 314 | "source": [ 315 | "### Download 2GB PDBBind dataset\n", 316 | "unnecessary for inference" 317 | ] 318 | }, 319 | { 320 | "cell_type": "code", 321 | "execution_count": 9, 322 | "metadata": { 323 | "id": "e72N-MyCuN8K", 324 | "colab": { 325 | "base_uri": "https://localhost:8080/" 326 | }, 327 | "outputId": "970dc2c5-cc2f-42f5-f793-ee8f77a3fb64" 328 | }, 329 | "outputs": [ 330 | { 331 | "output_type": "stream", 332 | "name": "stdout", 333 | "text": [ 334 | "time: 1.54 ms (started: 2022-10-24 01:37:33 +00:00)\n" 335 | ] 336 | } 337 | ], 338 | "source": [ 339 | "#!test -d /content/DiffDock/data/PDBBind_processed || (wget https://zenodo.org/record/6034088/files/PDBBind.zip && unzip -q PDBBind.zip && mv PDBBind_processed /content/DiffDock/data/)" 340 | ] 341 | }, 342 | { 343 | "cell_type": "markdown", 344 | "source": [ 345 | "# Upload Input files\n", 346 | "\n" 347 | ], 348 | "metadata": { 349 | "id": "OJMaJ969h8Ol" 350 | } 351 | }, 352 | { 353 | "cell_type": "markdown", 354 | "source": [ 355 | "**Step 3:** \n", 356 | "\n", 357 | "1. Upload protein and ligand file in data directory.\n", 358 | "2. DiffDock supports .pdb file format for protein\n", 359 | "3. and it supports, .sdf or .mol2, and SMILES format for ligand\n", 360 | "4. For example, i have saved protein as 'protein.pdb' and ligand as 'ligand.sdf'. \n", 361 | "5. Update the respective file names in esm embedding preparation and inference steps.\n", 362 | "6. Alternatively, you can also provide SMILES as an input. For example, **--ligand \"COc(cc1)ccc1C#N\"** instead of *--ligand ligand.sdf*\n", 363 | "\n", 364 | "\n", 365 | "\n" 366 | ], 367 | "metadata": { 368 | "id": "5dUfLI9pXSNy" 369 | } 370 | }, 371 | { 372 | "cell_type": "code", 373 | "source": [ 374 | "%cd /data\n", 375 | "from google.colab import files\n", 376 | "uploaded = files.upload()" 377 | ], 378 | "metadata": { 379 | "colab": { 380 | "base_uri": "https://localhost:8080/", 381 | "height": 125 382 | }, 383 | "id": "8bNlEvK8PJmV", 384 | "outputId": "3341050d-8f66-4cc4-d4ed-c3ab1593eb56" 385 | }, 386 | "execution_count": 10, 387 | "outputs": [ 388 | { 389 | "output_type": "stream", 390 | "name": "stdout", 391 | "text": [ 392 | "[Errno 2] No such file or directory: '/data'\n", 393 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n" 394 | ] 395 | }, 396 | { 397 | "output_type": "display_data", 398 | "data": { 399 | "text/plain": [ 400 | "" 401 | ], 402 | "text/html": [ 403 | "\n", 404 | " \n", 406 | " \n", 407 | " Upload widget is only available when the cell has been executed in the\n", 408 | " current browser session. Please rerun this cell to enable.\n", 409 | " \n", 410 | " " 586 | ] 587 | }, 588 | "metadata": {} 589 | }, 590 | { 591 | "output_type": "stream", 592 | "name": "stdout", 593 | "text": [ 594 | "Saving ligand.sdf to ligand.sdf\n", 595 | "time: 29.5 s (started: 2022-10-24 01:37:33 +00:00)\n" 596 | ] 597 | } 598 | ] 599 | }, 600 | { 601 | "cell_type": "markdown", 602 | "source": [ 603 | "For demo files refer my [github profile](https://github.com/suneelbvs/DiffDock)" 604 | ], 605 | "metadata": { 606 | "id": "LA0e0STv3nNC" 607 | } 608 | }, 609 | { 610 | "cell_type": "markdown", 611 | "metadata": { 612 | "id": "wpIBFqW7eNC7" 613 | }, 614 | "source": [ 615 | "## Install ESM and prepare PDB file for ESM" 616 | ] 617 | }, 618 | { 619 | "cell_type": "code", 620 | "execution_count": 11, 621 | "metadata": { 622 | "id": "2lduAr-WWPyX", 623 | "colab": { 624 | "base_uri": "https://localhost:8080/" 625 | }, 626 | "outputId": "0a391038-6f50-44f6-db19-ef3e61d21315" 627 | }, 628 | "outputs": [ 629 | { 630 | "output_type": "stream", 631 | "name": "stdout", 632 | "text": [ 633 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 634 | "fatal: destination path 'esm' already exists and is not an empty directory.\n", 635 | "/content/drive/MyDrive/DiffDock_V2/DiffDock/esm\n", 636 | "HEAD is now at f07aed6 fix fairscale inference example (#298)\n", 637 | "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n", 638 | "Obtaining file:///content/drive/MyDrive/DiffDock_V2/DiffDock/esm\n", 639 | " Installing build dependencies ... \u001b[?25l\u001b[?25hdone\n", 640 | " Getting requirements to build wheel ... \u001b[?25l\u001b[?25hdone\n", 641 | " Preparing wheel metadata ... \u001b[?25l\u001b[?25hdone\n", 642 | "Installing collected packages: fair-esm\n", 643 | " Running setup.py develop for fair-esm\n", 644 | "Successfully installed fair-esm\n", 645 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 646 | "time: 57.8 s (started: 2022-10-24 01:38:03 +00:00)\n" 647 | ] 648 | } 649 | ], 650 | "source": [ 651 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock\n", 652 | "!git clone https://github.com/facebookresearch/esm\n", 653 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock/esm\n", 654 | "!git checkout f07aed6 # remove/update for more up to date code\n", 655 | "!sudo pip install -e .\n", 656 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock" 657 | ] 658 | }, 659 | { 660 | "cell_type": "code", 661 | "execution_count": 21, 662 | "metadata": { 663 | "id": "qbxUtRgHwoIx", 664 | "colab": { 665 | "base_uri": "https://localhost:8080/" 666 | }, 667 | "outputId": "3a99f839-82ba-42af-b6ac-4b30eca65e2a" 668 | }, 669 | "outputs": [ 670 | { 671 | "output_type": "stream", 672 | "name": "stdout", 673 | "text": [ 674 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 675 | "6w70.pdb \u001b[0m\u001b[01;34mesm\u001b[0m/ \u001b[01;34m__pycache__\u001b[0m/\n", 676 | "\u001b[01;34mbaselines\u001b[0m/ evaluate_confidence_calibration.py README.md\n", 677 | "\u001b[01;34mconfidence\u001b[0m/ evaluate.py \u001b[01;34mresults\u001b[0m/\n", 678 | "\u001b[01;34mdata\u001b[0m/ inference.py train.py\n", 679 | "\u001b[01;34mdatasets\u001b[0m/ LICENSE \u001b[01;34mutils\u001b[0m/\n", 680 | "diffdock_results.tar ligand.sdf \u001b[01;34mvisualizations\u001b[0m/\n", 681 | "environment.yml \u001b[01;34mmodels\u001b[0m/ \u001b[01;34mworkdir\u001b[0m/\n", 682 | "100% 1/1 [00:00<00:00, 22.83it/s]\n", 683 | "time: 1.37 s (started: 2022-10-24 01:43:46 +00:00)\n" 684 | ] 685 | } 686 | ], 687 | "source": [ 688 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock\n", 689 | "!python datasets/esm_embedding_preparation.py --protein_path data/protein.pdb --out_file data/prepared_for_esm.fasta " 690 | ] 691 | }, 692 | { 693 | "cell_type": "code", 694 | "execution_count": 22, 695 | "metadata": { 696 | "colab": { 697 | "base_uri": "https://localhost:8080/" 698 | }, 699 | "id": "cKUU2PKDxTkX", 700 | "outputId": "8df17d7c-2444-4701-f48b-2c1e841a9bf9" 701 | }, 702 | "outputs": [ 703 | { 704 | "output_type": "stream", 705 | "name": "stdout", 706 | "text": [ 707 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 708 | "env: HOME=esm/model_weights\n", 709 | "env: PYTHONPATH=$PYTHONPATH:/content/drive/MyDrive/DiffDock_V2/DiffDock/esm\n", 710 | "Read data/prepared_for_esm.fasta with 1 sequences\n", 711 | "Processing 1 of 1 batches (1 sequences)\n", 712 | "time: 25.1 s (started: 2022-10-24 01:43:51 +00:00)\n" 713 | ] 714 | } 715 | ], 716 | "source": [ 717 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock\n", 718 | "%env HOME=esm/model_weights\n", 719 | "%env PYTHONPATH=$PYTHONPATH:/content/drive/MyDrive/DiffDock_V2/DiffDock/esm\n", 720 | "!python /content/drive/MyDrive/DiffDock_V2/DiffDock/esm/scripts/extract.py esm2_t33_650M_UR50D data/prepared_for_esm.fasta data/esm2_output --repr_layers 33 --include per_tok" 721 | ] 722 | }, 723 | { 724 | "cell_type": "markdown", 725 | "metadata": { 726 | "id": "7bJTXj5SeYzG" 727 | }, 728 | "source": [ 729 | "## Run DiffDock" 730 | ] 731 | }, 732 | { 733 | "cell_type": "code", 734 | "source": [ 735 | "%cd /content/drive/MyDrive/DiffDock_V2/DiffDock\n", 736 | "!python -m inference --protein_path data/protein.pdb --ligand data/ligand.sdf --out_dir results/singlecomplx --inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise\n", 737 | "#!mv 'index0_data-testing-6w70.pdb____data-testing-6w70_ligand.sdf' out #update the folder name, if you provide custom names for inputs\n", 738 | "#%cd ./out\n", 739 | "#%ls" 740 | ], 741 | "metadata": { 742 | "id": "LLMDimzDWWqy", 743 | "colab": { 744 | "base_uri": "https://localhost:8080/" 745 | }, 746 | "outputId": "16ae2773-1040-4d2b-bf59-abda564d6e49" 747 | }, 748 | "execution_count": 23, 749 | "outputs": [ 750 | { 751 | "output_type": "stream", 752 | "name": "stdout", 753 | "text": [ 754 | "/content/drive/MyDrive/DiffDock_V2/DiffDock\n", 755 | "Reading molecules and generating local structures with RDKit\n", 756 | "100% 1/1 [00:00<00:00, 17.53it/s]\n", 757 | "Reading language model embeddings.\n", 758 | "Generating graphs for ligands and proteins\n", 759 | "loading complexes: 100% 1/1 [00:00<00:00, 3.80it/s]\n", 760 | "loading data from memory: data/cache_torsion/limit0_INDEX_maxLigSizeNone_H0_recRad15.0_recMax24_esmEmbeddings1577801764/heterographs.pkl\n", 761 | "Number of complexes: 1\n", 762 | "radius protein: mean 23.78305435180664, std 0.0, max 23.78305435180664\n", 763 | "radius molecule: mean 4.922807216644287, std 0.0, max 4.922807216644287\n", 764 | "distance protein-mol: mean 75.22794342041016, std 0.0, max 75.22794342041016\n", 765 | "rmsd matching: mean 0.0, std 0.0, max 0\n", 766 | "HAPPENING | confidence model uses different type of graphs than the score model. Loading (or creating if not existing) the data for the confidence model now.\n", 767 | "Reading molecules and generating local structures with RDKit\n", 768 | "100% 1/1 [00:00<00:00, 14.73it/s]\n", 769 | "Reading language model embeddings.\n", 770 | "Generating graphs for ligands and proteins\n", 771 | "loading complexes: 100% 1/1 [00:00<00:00, 1.90it/s]\n", 772 | "loading data from memory: data/cache_torsion_allatoms/limit0_INDEX_maxLigSizeNone_H0_recRad15.0_recMax24_atomRad5_atomMax8_esmEmbeddings1577801764/heterographs.pkl\n", 773 | "Number of complexes: 1\n", 774 | "radius protein: mean 23.78305435180664, std 0.0, max 23.78305435180664\n", 775 | "radius molecule: mean 4.969401836395264, std 0.0, max 4.969401836395264\n", 776 | "distance protein-mol: mean 75.30010223388672, std 0.0, max 75.30010223388672\n", 777 | "rmsd matching: mean 0.0, std 0.0, max 0\n", 778 | "common t schedule [1. 0.95 0.9 0.85 0.8 0.75 0.7 0.65 0.6 0.55 0.5 0.45 0.4 0.35\n", 779 | " 0.3 0.25 0.2 0.15 0.1 0.05]\n", 780 | "Size of test dataset: 1\n", 781 | "1it [22:43, 1363.02s/it]\n", 782 | "Failed for 0 complexes\n", 783 | "Skipped 0 complexes\n", 784 | "Results are in results/singlecomplx\n", 785 | "time: 23min 23s (started: 2022-10-24 01:44:17 +00:00)\n" 786 | ] 787 | } 788 | ] 789 | }, 790 | { 791 | "cell_type": "markdown", 792 | "metadata": { 793 | "id": "rVn2g1AcdPaM" 794 | }, 795 | "source": [ 796 | "## Download results" 797 | ] 798 | }, 799 | { 800 | "cell_type": "code", 801 | "source": [ 802 | "%cd ./results/singlecomplx\n", 803 | "!mv 'index0_data-protein.pdb____data-ligand.sdf' out\n", 804 | "#%cp ./data/*.*pdb\n", 805 | "%cd ./out\n", 806 | "%ls" 807 | ], 808 | "metadata": { 809 | "colab": { 810 | "base_uri": "https://localhost:8080/" 811 | }, 812 | "id": "qLpm-a_trP1Z", 813 | "outputId": "d0894444-2a0b-4899-c849-8b86a0c7153b" 814 | }, 815 | "execution_count": 25, 816 | "outputs": [ 817 | { 818 | "output_type": "stream", 819 | "name": "stdout", 820 | "text": [ 821 | "/content/drive/MyDrive/DiffDock_V2/DiffDock/results/singlecomplx\n", 822 | "/content/drive/MyDrive/DiffDock_V2/DiffDock/results/singlecomplx/out\n", 823 | "rank10_confidence0.01.sdf rank29_confidence-1.25.sdf\n", 824 | "rank11_confidence0.00.sdf rank2_confidence0.38.sdf\n", 825 | "rank12_confidence-0.08.sdf rank30_confidence-1.33.sdf\n", 826 | "rank13_confidence-0.14.sdf rank31_confidence-1.33.sdf\n", 827 | "rank14_confidence-0.21.sdf rank32_confidence-1.47.sdf\n", 828 | "rank15_confidence-0.24.sdf rank33_confidence-1.53.sdf\n", 829 | "rank16_confidence-0.26.sdf rank34_confidence-1.64.sdf\n", 830 | "rank17_confidence-0.27.sdf rank35_confidence-1.93.sdf\n", 831 | "rank18_confidence-0.31.sdf rank36_confidence-2.18.sdf\n", 832 | "rank19_confidence-0.35.sdf rank37_confidence-2.87.sdf\n", 833 | "rank1_confidence0.44.sdf rank38_confidence-2.96.sdf\n", 834 | "rank1.sdf rank39_confidence-3.29.sdf\n", 835 | "rank20_confidence-0.36.sdf rank3_confidence0.38.sdf\n", 836 | "rank21_confidence-0.44.sdf rank40_confidence-3.41.sdf\n", 837 | "rank22_confidence-0.45.sdf rank4_confidence0.37.sdf\n", 838 | "rank23_confidence-0.50.sdf rank5_confidence0.36.sdf\n", 839 | "rank24_confidence-0.52.sdf rank6_confidence0.34.sdf\n", 840 | "rank25_confidence-0.60.sdf rank7_confidence0.30.sdf\n", 841 | "rank26_confidence-0.63.sdf rank8_confidence0.06.sdf\n", 842 | "rank27_confidence-0.77.sdf rank9_confidence0.06.sdf\n", 843 | "rank28_confidence-0.84.sdf\n", 844 | "time: 283 ms (started: 2022-10-24 02:12:31 +00:00)\n" 845 | ] 846 | } 847 | ] 848 | }, 849 | { 850 | "cell_type": "code", 851 | "source": [ 852 | "from google.colab import output\n", 853 | "output.enable_custom_widget_manager()" 854 | ], 855 | "metadata": { 856 | "id": "13Rg9T7Sa-1U", 857 | "colab": { 858 | "base_uri": "https://localhost:8080/" 859 | }, 860 | "outputId": "55106ede-efac-4fc5-f5d2-4beb26be68f1" 861 | }, 862 | "execution_count": 16, 863 | "outputs": [ 864 | { 865 | "output_type": "stream", 866 | "name": "stdout", 867 | "text": [ 868 | "time: 4 ms (started: 2022-10-24 01:40:34 +00:00)\n" 869 | ] 870 | } 871 | ] 872 | }, 873 | { 874 | "cell_type": "code", 875 | "source": [ 876 | "%ls" 877 | ], 878 | "metadata": { 879 | "colab": { 880 | "base_uri": "https://localhost:8080/" 881 | }, 882 | "id": "vdPxZZGFxRXi", 883 | "outputId": "57f5eef3-e899-4e60-9868-e66e94189ed0" 884 | }, 885 | "execution_count": 36, 886 | "outputs": [ 887 | { 888 | "output_type": "stream", 889 | "name": "stdout", 890 | "text": [ 891 | "rank10_confidence0.01.sdf rank29_confidence-1.25.sdf\n", 892 | "rank11_confidence0.00.sdf rank2_confidence0.38.sdf\n", 893 | "rank12_confidence-0.08.sdf rank30_confidence-1.33.sdf\n", 894 | "rank13_confidence-0.14.sdf rank31_confidence-1.33.sdf\n", 895 | "rank14_confidence-0.21.sdf rank32_confidence-1.47.sdf\n", 896 | "rank15_confidence-0.24.sdf rank33_confidence-1.53.sdf\n", 897 | "rank16_confidence-0.26.sdf rank34_confidence-1.64.sdf\n", 898 | "rank17_confidence-0.27.sdf rank35_confidence-1.93.sdf\n", 899 | "rank18_confidence-0.31.sdf rank36_confidence-2.18.sdf\n", 900 | "rank19_confidence-0.35.sdf rank37_confidence-2.87.sdf\n", 901 | "rank1_confidence0.44.sdf rank38_confidence-2.96.sdf\n", 902 | "rank1.sdf rank39_confidence-3.29.sdf\n", 903 | "rank20_confidence-0.36.sdf rank3_confidence0.38.sdf\n", 904 | "rank21_confidence-0.44.sdf rank40_confidence-3.41.sdf\n", 905 | "rank22_confidence-0.45.sdf rank4_confidence0.37.sdf\n", 906 | "rank23_confidence-0.50.sdf rank5_confidence0.36.sdf\n", 907 | "rank24_confidence-0.52.sdf rank6_confidence0.34.sdf\n", 908 | "rank25_confidence-0.60.sdf rank7_confidence0.30.sdf\n", 909 | "rank26_confidence-0.63.sdf rank8_confidence0.06.sdf\n", 910 | "rank27_confidence-0.77.sdf rank9_confidence0.06.sdf\n", 911 | "rank28_confidence-0.84.sdf\n", 912 | "time: 136 ms (started: 2022-10-24 02:22:18 +00:00)\n" 913 | ] 914 | } 915 | ] 916 | }, 917 | { 918 | "cell_type": "markdown", 919 | "source": [ 920 | "\n", 921 | "\n", 922 | "# Work In Progress: Analysis Part\n", 923 | "**bold text**\n", 924 | "\n" 925 | ], 926 | "metadata": { 927 | "id": "X1_mWbA322rx" 928 | } 929 | } 930 | ], 931 | "metadata": { 932 | "colab": { 933 | "collapsed_sections": [], 934 | "provenance": [], 935 | "include_colab_link": true 936 | }, 937 | "gpuClass": "standard", 938 | "kernelspec": { 939 | "display_name": "Python 3", 940 | "name": "python3" 941 | }, 942 | "language_info": { 943 | "name": "python" 944 | } 945 | }, 946 | "nbformat": 4, 947 | "nbformat_minor": 0 948 | } -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2022 Dr. Suneel Kumar BVS 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # DiffDock 2 | ## Colab version of DiffDock. 3 | 4 | About this repo: 5 | 6 | This repo contains the example data files, and colab notebook links to run docking for single complex and multiple complexes. 7 | 8 | 1. [Data](https://github.com/suneelbvs/DiffDock/tree/main/data) folder contains the protein, and ligand structures for demo run 9 | 10 | 2. [Colab Notebook For Single Complex](https://github.com/suneelbvs/DiffDock/blob/main/DiffDock_SingleComplex.ipynb) 11 | 12 | 3. [Colab Notebook For Multiple Entries] - Work In Progress 13 | 14 | Credits: The current version of the colab notebook revised from Brain's work/code. [Brian Naughton's work](https://colab.research.google.com/drive/1nvCyQkbO-TwXZKJ0RCShVEym1aFWxlkX) 15 | 16 | Refer DiffDock [Research Article](https://arxiv.org/abs/2210.01776) - for Implementation of DiffDock, state-of-the-art method for molecular docking, by Gabriele Corso*, Hannes Stark*. Please refer [Github](https://github.com/gcorso/DiffDock) for DiffDock implmentation code. 17 | 18 | Alternate Version of DiffDock: 19 | 20 | [Interactive Online tool by Simon Duerr](https://huggingface.co/spaces/simonduerr/diffdock) 21 | 22 | [Colab Notebook by Brian Naughton](https://colab.research.google.com/drive/1nvCyQkbO-TwXZKJ0RCShVEym1aFWxlkX) 23 | -------------------------------------------------------------------------------- /data/ligand.sdf: -------------------------------------------------------------------------------- 1 | 6MO8 - minimized_ligand 2 | 3D 3 | Schrodinger Suite 2020-4. 4 | 41 44 0 0 1 0 999 V2000 5 | -0.7028 -1.1582 0.0101 C 0 0 0 0 0 0 6 | -2.8184 0.0102 0.0243 C 0 0 0 0 0 0 7 | -2.1453 1.2544 0.0245 C 0 0 0 0 0 0 8 | -0.7147 1.2800 0.0175 C 0 0 0 0 0 0 9 | 0.0007 0.0465 0.0114 C 0 0 0 0 0 0 10 | -2.0949 -1.1802 0.0158 C 0 0 0 0 0 0 11 | -2.8085 -2.4791 0.0046 C 0 0 0 0 0 0 12 | -3.2192 -3.2262 1.0920 C 0 0 0 0 0 0 13 | -3.8319 -4.3500 0.6475 O 0 0 0 0 0 0 14 | -3.8223 -4.3397 -0.7459 N 0 0 0 0 0 0 15 | -3.2162 -3.2291 -1.1045 C 0 0 0 0 0 0 16 | -3.0453 -2.9207 -2.5753 C 0 0 0 0 0 0 17 | -3.1273 -3.0539 2.5885 C 0 0 0 0 0 0 18 | -2.8913 2.3951 0.0286 N 0 0 0 0 0 0 19 | -2.2470 3.5870 0.0250 C 0 0 0 0 0 0 20 | -0.8620 3.7109 0.0180 C 0 0 0 0 0 0 21 | -0.0845 2.5559 0.0149 C 0 0 0 0 0 0 22 | 1.4855 -0.0170 -0.0001 C 0 0 0 0 0 0 23 | 2.3365 -0.0516 1.0876 C 0 0 0 0 0 0 24 | 3.6156 -0.1016 0.6436 O 0 0 0 0 0 0 25 | 3.6020 -0.1031 -0.7500 N 0 0 0 0 0 0 26 | 2.3379 -0.0545 -1.1092 C 0 0 0 0 0 0 27 | 1.9846 -0.0450 -2.5797 C 0 0 0 0 0 0 28 | 2.1393 -0.0437 2.5838 C 0 0 0 0 0 0 29 | -0.1591 -2.0929 0.0016 H 0 0 0 0 0 0 30 | -3.8995 -0.0082 0.0269 H 0 0 0 0 0 0 31 | -2.5197 -1.9796 -2.7395 H 0 0 0 0 0 0 32 | -4.0064 -2.8395 -3.0838 H 0 0 0 0 0 0 33 | -2.4732 -3.6957 -3.0862 H 0 0 0 0 0 0 34 | -2.6123 -2.1322 2.8596 H 0 0 0 0 0 0 35 | -2.5817 -3.8756 3.0524 H 0 0 0 0 0 0 36 | -4.1149 -3.0185 3.0484 H 0 0 0 0 0 0 37 | -2.8731 4.4672 0.0274 H 0 0 0 0 0 0 38 | -0.3984 4.6864 0.0146 H 0 0 0 0 0 0 39 | 0.9931 2.6306 0.0089 H 0 0 0 0 0 0 40 | 0.9069 -0.0220 -2.7428 H 0 0 0 0 0 0 41 | 2.3629 -0.9303 -3.0913 H 0 0 0 0 0 0 42 | 2.4004 0.8249 -3.0888 H 0 0 0 0 0 0 43 | 1.0830 -0.0233 2.8528 H 0 0 0 0 0 0 44 | 2.6054 0.8273 3.0445 H 0 0 0 0 0 0 45 | 2.5724 -0.9288 3.0496 H 0 0 0 0 0 0 46 | 1 5 2 0 0 0 47 | 1 6 1 0 0 0 48 | 1 25 1 0 0 0 49 | 2 3 1 0 0 0 50 | 2 6 2 0 0 0 51 | 2 26 1 0 0 0 52 | 3 4 2 0 0 0 53 | 3 14 1 0 0 0 54 | 4 5 1 0 0 0 55 | 4 17 1 0 0 0 56 | 5 18 1 0 0 0 57 | 6 7 1 0 0 0 58 | 7 8 2 0 0 0 59 | 7 11 1 0 0 0 60 | 8 9 1 0 0 0 61 | 8 13 1 0 0 0 62 | 9 10 1 0 0 0 63 | 10 11 2 0 0 0 64 | 11 12 1 0 0 0 65 | 12 27 1 0 0 0 66 | 12 28 1 0 0 0 67 | 12 29 1 0 0 0 68 | 13 30 1 0 0 0 69 | 13 31 1 0 0 0 70 | 13 32 1 0 0 0 71 | 14 15 2 0 0 0 72 | 15 16 1 0 0 0 73 | 15 33 1 0 0 0 74 | 16 17 2 0 0 0 75 | 16 34 1 0 0 0 76 | 17 35 1 0 0 0 77 | 18 19 2 0 0 0 78 | 18 22 1 0 0 0 79 | 19 20 1 0 0 0 80 | 19 24 1 0 0 0 81 | 20 21 1 0 0 0 82 | 21 22 2 0 0 0 83 | 22 23 1 0 0 0 84 | 23 36 1 0 0 0 85 | 23 37 1 0 0 0 86 | 23 38 1 0 0 0 87 | 24 39 1 0 0 0 88 | 24 40 1 0 0 0 89 | 24 41 1 0 0 0 90 | M END 91 | > 92 | 7 93 | 94 | > 95 | 6mo8.1_ligand 96 | 97 | > 98 | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH 4,4'-(QUINOLINE- 5,7-DIYL)BIS(3,5-DIMETHYLISOXAZOLE) INHIBITOR 99 | 100 | > 101 | 6MO8 102 | 103 | > 104 | 116.221 105 | 106 | > 107 | 55.773 108 | 109 | > 110 | 67.676 111 | 112 | > 113 | 90 114 | 115 | > 116 | 94.38 117 | 118 | > 119 | 90 120 | 121 | > 122 | C 1 2 1 123 | 124 | > 125 | 12 126 | 127 | > 128 | TRANSCRIPTION/TRANSCRIPTION INHIBITOR 129 | 130 | > 131 | 04-OCT-18 132 | 133 | > 134 | 3.30 135 | 136 | > 137 | 0.186 138 | 139 | > 140 | 0.223 141 | 142 | > 143 | 1.8 144 | 145 | > 146 | X-RAY DIFFRACTION 147 | 148 | > 149 | 100 150 | 151 | > 152 | A 153 | 154 | > 155 | 1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000 156 | 157 | > 158 | B 159 | 160 | > 161 | 1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000 162 | 163 | > 164 | C 165 | 166 | > 167 | 1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000 168 | 169 | > 170 | C:\Users\info\Documents\Schrodinger 171 | 172 | > 173 | 6mo8.pdb 174 | 175 | > 176 | 1 177 | 178 | > 179 | 2 180 | 181 | > 182 | 1 183 | 184 | > 185 | 2020-4 186 | 187 | > 188 | 1 189 | 190 | > 191 | 1 192 | 193 | > 194 | 1 195 | 196 | > 197 | 1 198 | 199 | > 200 | 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 201 | 202 | > 203 | -2833.88476203965 204 | 205 | > 206 | 0.0662142862063708 207 | 208 | > 209 | 0.830866417416063 210 | 211 | > 212 | 3.97420771108662 213 | 214 | > 215 | 95.6734958484419 216 | 217 | > 218 | 172.554468836136 219 | 220 | > 221 | -133.27800801716 222 | 223 | > 224 | -266.598434783059 225 | 226 | > 227 | -2737.1559811663 228 | 229 | > 230 | 30.9454895312043 231 | 232 | > 233 | 298 234 | 235 | > 236 | 1 237 | 238 | > 239 | ligprep_9.maegz 240 | 241 | > 242 | 1 243 | 244 | > 245 | 52149 246 | 247 | > 248 | W0NIM11jMW5vYyhbQ0gzXSljMS1jKGMoYzIzKVtjSF1bY0hdW2NIXW4zKVtjSF1jKFtjSF0yKS1jNGMoW0NIM10pb25jNFtDSDNd 249 | 250 | > 251 | J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLW50JywgJy1tYScsICcyMDAnLCAnLWltYWUnLCAnPGluZmlsZS5tYWU+JywgJy1vbWFlJywgJzxvdXRmaWxlLm1hZT4n 252 | 253 | > 254 | 0.0025 255 | 256 | > 257 | 0.0000 258 | 259 | > 260 | 0.0025 261 | 262 | > 263 | 0.0017 264 | 265 | > 266 | 0.00174477407609765 267 | 268 | > 269 | 0 270 | 271 | > 272 | 0 273 | 274 | > 275 | 0 276 | 277 | > 278 | OPLS3e 279 | 280 | > 281 | 24.937567 282 | 283 | > 284 | 1 285 | 286 | > 287 | 6MO8 - minimized_ligand-1 288 | 289 | > 290 | ligprep_9 291 | 292 | > 293 | ligprep_9-out1 294 | 295 | > 296 | ligprep_9-out1 297 | 298 | > 299 | 0 300 | 301 | $$$$ 302 | -------------------------------------------------------------------------------- /data/protein.pdb: -------------------------------------------------------------------------------- 1 | HEADER TRANSCRIPTION/TRANSCRIPTION INHIBITOR 04-OCT-18 6MO8 2 | TITLE N-TERMINAL BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH 3 | TITLE 2 4,4'-(QUINOLINE- 5,7-DIYL)BIS(3,5-DIMETHYLISOXAZOLE) 4 | TITLE 3 INHIBITOR 5 | EXPDTA X-RAY DIFFRACTION 6 | REMARK 2 RESOLUTION. 1.80 ANGSTROMS 7 | REMARK 3 R VALUE : 0.186000 8 | REMARK 3 FREE R VALUE : 0.223000 9 | REMARK 4 6MO8 COMPLIES WITH FORMAT V. 3.30, 10 | REMARK 200 TEMPERATURE (KELVIN) : 100.00 11 | REMARK 200 PH : NULL 12 | REMARK 350 BIOMOLECULE: 1 13 | REMARK 350 APPLY THE FOLLOWING TO CHAINS: A 14 | REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 15 | REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 16 | REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 17 | REMARK 350 BIOMOLECULE: 2 18 | REMARK 350 APPLY THE FOLLOWING TO CHAINS: B 19 | REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 20 | REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 21 | REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 22 | REMARK 350 BIOMOLECULE: 3 23 | REMARK 350 APPLY THE FOLLOWING TO CHAINS: C 24 | REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 25 | REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 26 | REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 27 | REMARK 888 28 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 29 | CRYST1 116.221 55.773 67.676 90.00 94.38 90.00 C 1 2 1 12 30 | ATOM 1 N ARG A 74 65.504 -6.051 13.481 1.00 64.50 N 31 | ATOM 2 CA ARG A 74 65.708 -5.368 14.757 1.00 77.58 C 32 | ATOM 3 C ARG A 74 65.359 -3.882 14.662 1.00 72.85 C 33 | ATOM 4 O ARG A 74 65.503 -3.265 13.605 1.00 67.77 O 34 | ATOM 5 CB ARG A 74 67.148 -5.550 15.252 1.00 66.52 C 35 | ATOM 6 CG ARG A 74 67.265 -6.388 16.522 1.00 70.61 C 36 | ATOM 7 CD ARG A 74 68.039 -5.655 17.616 1.00 75.81 C 37 | ATOM 8 NE ARG A 74 69.487 -5.727 17.424 1.00 77.87 N 38 | ATOM 9 CZ ARG A 74 70.378 -5.110 18.198 1.00 77.22 C 39 | ATOM 10 NH1 ARG A 74 69.970 -4.368 19.221 1.00 75.06 N 40 | ATOM 11 NH2 ARG A 74 71.679 -5.232 17.951 1.00 62.61 N1+ 41 | ATOM 12 H1 ARG A 74 64.535 -6.018 13.196 1.00 0.00 H 42 | ATOM 13 H2 ARG A 74 66.041 -5.604 12.749 1.00 0.00 H 43 | ATOM 14 HA ARG A 74 64.999 -5.809 15.461 1.00 0.00 H 44 | ATOM 15 HB3 ARG A 74 67.732 -4.627 15.303 1.00 0.00 H 45 | ATOM 16 HB2 ARG A 74 67.666 -6.160 14.523 1.00 0.00 H 46 | ATOM 17 HG3 ARG A 74 67.810 -7.292 16.277 1.00 0.00 H 47 | ATOM 18 HG2 ARG A 74 66.311 -6.748 16.908 1.00 0.00 H 48 | ATOM 19 HD3 ARG A 74 67.739 -6.005 18.603 1.00 0.00 H 49 | ATOM 20 HD2 ARG A 74 67.795 -4.594 17.569 1.00 0.00 H 50 | ATOM 21 HE ARG A 74 69.818 -6.216 16.602 1.00 0.00 H 51 | ATOM 22 HH12 ARG A 74 70.637 -3.904 19.821 1.00 0.00 H 52 | ATOM 23 HH11 ARG A 74 68.983 -4.275 19.410 1.00 0.00 H 53 | ATOM 24 HH22 ARG A 74 72.362 -4.745 18.512 1.00 0.00 H 54 | ATOM 25 HH21 ARG A 74 71.983 -5.759 17.143 1.00 0.00 H 55 | ATOM 26 N VAL A 75 64.900 -3.317 15.775 1.00 70.30 N 56 | ATOM 27 CA VAL A 75 64.483 -1.918 15.819 1.00 66.68 C 57 | ATOM 28 C VAL A 75 64.968 -1.254 17.103 1.00 67.90 C 58 | ATOM 29 O VAL A 75 64.480 -1.565 18.190 1.00 63.35 O 59 | ATOM 30 CB VAL A 75 62.953 -1.794 15.753 1.00 67.78 C 60 | ATOM 31 CG1 VAL A 75 62.533 -0.338 15.874 1.00 68.66 C 61 | ATOM 32 CG2 VAL A 75 62.424 -2.411 14.465 1.00 68.70 C 62 | ATOM 33 H VAL A 75 64.793 -3.853 16.625 1.00 0.00 H 63 | ATOM 34 HA VAL A 75 64.912 -1.354 14.987 1.00 0.00 H 64 | ATOM 35 HB VAL A 75 62.494 -2.342 16.578 1.00 0.00 H 65 | ATOM 36 HG11 VAL A 75 61.494 -0.209 15.569 1.00 0.00 H 66 | ATOM 37 HG12 VAL A 75 62.576 0.021 16.897 1.00 0.00 H 67 | ATOM 38 HG13 VAL A 75 63.135 0.319 15.245 1.00 0.00 H 68 | ATOM 39 HG21 VAL A 75 61.370 -2.182 14.310 1.00 0.00 H 69 | ATOM 40 HG22 VAL A 75 62.983 -2.034 13.611 1.00 0.00 H 70 | ATOM 41 HG23 VAL A 75 62.511 -3.497 14.468 1.00 0.00 H 71 | ATOM 42 N THR A 76 65.918 -0.332 16.980 1.00 58.83 N 72 | ATOM 43 CA THR A 76 66.549 0.252 18.158 1.00 42.64 C 73 | ATOM 44 C THR A 76 66.510 1.776 18.179 1.00 37.46 C 74 | ATOM 45 O THR A 76 66.221 2.433 17.175 1.00 39.04 O 75 | ATOM 46 CB THR A 76 68.019 -0.184 18.275 1.00 47.43 C 76 | ATOM 47 OG1 THR A 76 68.810 0.550 17.329 1.00 41.94 O 77 | ATOM 48 CG2 THR A 76 68.159 -1.679 18.003 1.00 56.89 C 78 | ATOM 49 H THR A 76 66.291 -0.072 16.079 1.00 0.00 H 79 | ATOM 50 HA THR A 76 66.081 -0.077 19.076 1.00 0.00 H 80 | ATOM 51 HB THR A 76 68.388 0.033 19.278 1.00 0.00 H 81 | ATOM 52 HG1 THR A 76 69.619 0.052 17.163 1.00 0.00 H 82 | ATOM 53 HG21 THR A 76 68.713 -1.902 17.092 1.00 0.00 H 83 | ATOM 54 HG22 THR A 76 68.655 -2.143 18.844 1.00 0.00 H 84 | ATOM 55 HG23 THR A 76 67.232 -2.239 17.949 1.00 0.00 H 85 | ATOM 56 N ASN A 77 66.805 2.327 19.349 1.00 28.14 N 86 | ATOM 57 CA ASN A 77 66.985 3.753 19.515 1.00 33.75 C 87 | ATOM 58 C ASN A 77 67.996 4.274 18.496 1.00 33.28 C 88 | ATOM 59 O ASN A 77 67.783 5.310 17.865 1.00 29.14 O 89 | ATOM 60 CB ASN A 77 67.479 4.041 20.933 1.00 39.32 C 90 | ATOM 61 CG ASN A 77 68.779 3.301 21.269 1.00 48.62 C 91 | ATOM 62 OD1 ASN A 77 69.056 2.216 20.743 1.00 46.39 O 92 | ATOM 63 ND2 ASN A 77 69.580 3.894 22.145 1.00 50.87 N 93 | ATOM 64 H ASN A 77 67.022 1.745 20.147 1.00 0.00 H 94 | ATOM 65 HA ASN A 77 66.020 4.239 19.359 1.00 0.00 H 95 | ATOM 66 HB3 ASN A 77 66.720 3.738 21.655 1.00 0.00 H 96 | ATOM 67 HB2 ASN A 77 67.620 5.115 21.067 1.00 0.00 H 97 | ATOM 68 HD22 ASN A 77 70.443 3.439 22.421 1.00 0.00 H 98 | ATOM 69 HD21 ASN A 77 69.329 4.779 22.560 1.00 0.00 H 99 | ATOM 70 N GLN A 78 69.090 3.538 18.334 1.00 28.20 N 100 | ATOM 71 CA GLN A 78 70.150 3.935 17.406 1.00 32.99 C 101 | ATOM 72 C GLN A 78 69.693 3.988 15.950 1.00 29.53 C 102 | ATOM 73 O GLN A 78 70.033 4.931 15.226 1.00 25.79 O 103 | ATOM 74 CB GLN A 78 71.366 3.009 17.533 1.00 28.97 C 104 | ATOM 75 CG GLN A 78 72.107 3.138 18.849 1.00 28.39 C 105 | ATOM 76 CD GLN A 78 73.420 2.372 18.844 1.00 36.35 C 106 | ATOM 77 OE1 GLN A 78 73.458 1.200 18.487 1.00 43.77 O 107 | ATOM 78 NE2 GLN A 78 74.504 3.042 19.225 1.00 34.58 N 108 | ATOM 79 H GLN A 78 69.226 2.692 18.872 1.00 0.00 H 109 | ATOM 80 HA GLN A 78 70.467 4.945 17.678 1.00 0.00 H 110 | ATOM 81 HB3 GLN A 78 72.067 3.323 16.762 1.00 0.00 H 111 | ATOM 82 HB2 GLN A 78 71.095 1.970 17.341 1.00 0.00 H 112 | ATOM 83 HG3 GLN A 78 71.495 2.778 19.674 1.00 0.00 H 113 | ATOM 84 HG2 GLN A 78 72.284 4.194 19.034 1.00 0.00 H 114 | ATOM 85 HE22 GLN A 78 75.403 2.584 19.245 1.00 0.00 H 115 | ATOM 86 HE21 GLN A 78 74.421 4.002 19.545 1.00 0.00 H 116 | ATOM 87 N LEU A 79 68.946 2.976 15.514 1.00 28.35 N 117 | ATOM 88 CA LEU A 79 68.496 2.925 14.120 1.00 24.72 C 118 | ATOM 89 C LEU A 79 67.458 4.007 13.842 1.00 27.75 C 119 | ATOM 90 O LEU A 79 67.375 4.537 12.735 1.00 21.93 O 120 | ATOM 91 CB LEU A 79 67.943 1.541 13.763 1.00 25.29 C 121 | ATOM 92 CG LEU A 79 68.987 0.433 13.599 1.00 30.54 C 122 | ATOM 93 CD1 LEU A 79 68.338 -0.936 13.472 1.00 35.76 C 123 | ATOM 94 CD2 LEU A 79 69.865 0.720 12.391 1.00 37.41 C 124 | ATOM 95 H LEU A 79 68.693 2.209 16.125 1.00 0.00 H 125 | ATOM 96 HA LEU A 79 69.344 3.144 13.470 1.00 0.00 H 126 | ATOM 97 HB3 LEU A 79 67.362 1.598 12.840 1.00 0.00 H 127 | ATOM 98 HB2 LEU A 79 67.228 1.254 14.536 1.00 0.00 H 128 | ATOM 99 HG LEU A 79 69.618 0.415 14.489 1.00 0.00 H 129 | ATOM 100 HD11 LEU A 79 68.864 -1.672 14.082 1.00 0.00 H 130 | ATOM 101 HD12 LEU A 79 67.300 -0.933 13.806 1.00 0.00 H 131 | ATOM 102 HD13 LEU A 79 68.332 -1.306 12.450 1.00 0.00 H 132 | ATOM 103 HD21 LEU A 79 70.421 -0.165 12.082 1.00 0.00 H 133 | ATOM 104 HD22 LEU A 79 69.283 1.059 11.534 1.00 0.00 H 134 | ATOM 105 HD23 LEU A 79 70.600 1.491 12.611 1.00 0.00 H 135 | ATOM 106 N GLN A 80 66.663 4.343 14.851 1.00 26.72 N 136 | ATOM 107 CA GLN A 80 65.692 5.416 14.686 1.00 29.56 C 137 | ATOM 108 C GLN A 80 66.391 6.755 14.547 1.00 23.54 C 138 | ATOM 109 O GLN A 80 65.952 7.620 13.782 1.00 23.21 O 139 | ATOM 110 CB GLN A 80 64.702 5.435 15.855 1.00 27.95 C 140 | ATOM 111 CG GLN A 80 63.574 4.449 15.658 1.00 28.45 C 141 | ATOM 112 CD GLN A 80 62.821 4.204 16.925 1.00 53.65 C 142 | ATOM 113 OE1 GLN A 80 63.380 4.333 18.010 1.00 63.65 O 143 | ATOM 114 NE2 GLN A 80 61.545 3.852 16.807 1.00 62.78 N 144 | ATOM 115 H GLN A 80 66.724 3.884 15.751 1.00 0.00 H 145 | ATOM 116 HA GLN A 80 65.127 5.251 13.765 1.00 0.00 H 146 | ATOM 117 HB3 GLN A 80 64.266 6.429 15.976 1.00 0.00 H 147 | ATOM 118 HB2 GLN A 80 65.265 5.244 16.770 1.00 0.00 H 148 | ATOM 119 HG3 GLN A 80 63.973 3.487 15.334 1.00 0.00 H 149 | ATOM 120 HG2 GLN A 80 62.903 4.796 14.871 1.00 0.00 H 150 | ATOM 121 HE22 GLN A 80 60.995 3.673 17.635 1.00 0.00 H 151 | ATOM 122 HE21 GLN A 80 61.119 3.753 15.897 1.00 0.00 H 152 | ATOM 123 N TYR A 81 67.477 6.923 15.288 1.00 22.73 N 153 | ATOM 124 CA TYR A 81 68.286 8.117 15.162 1.00 25.67 C 154 | ATOM 125 C TYR A 81 68.895 8.170 13.756 1.00 24.22 C 155 | ATOM 126 O TYR A 81 68.865 9.207 13.096 1.00 21.83 O 156 | ATOM 127 CB TYR A 81 69.384 8.126 16.216 1.00 20.48 C 157 | ATOM 128 CG TYR A 81 70.258 9.353 16.181 1.00 23.04 C 158 | ATOM 129 CD1 TYR A 81 71.380 9.414 15.359 1.00 21.24 C 159 | ATOM 130 CD2 TYR A 81 69.967 10.455 16.966 1.00 23.11 C 160 | ATOM 131 CE1 TYR A 81 72.190 10.538 15.334 1.00 22.41 C 161 | ATOM 132 CE2 TYR A 81 70.774 11.586 16.946 1.00 26.04 C 162 | ATOM 133 CZ TYR A 81 71.877 11.623 16.123 1.00 22.78 C 163 | ATOM 134 OH TYR A 81 72.679 12.743 16.103 1.00 24.69 O 164 | ATOM 135 H TYR A 81 67.791 6.204 15.926 1.00 0.00 H 165 | ATOM 136 HA TYR A 81 67.654 8.996 15.307 1.00 0.00 H 166 | ATOM 137 HB3 TYR A 81 70.029 7.254 16.125 1.00 0.00 H 167 | ATOM 138 HB2 TYR A 81 68.935 8.051 17.208 1.00 0.00 H 168 | ATOM 139 HD1 TYR A 81 71.640 8.569 14.737 1.00 0.00 H 169 | ATOM 140 HD2 TYR A 81 69.101 10.440 17.612 1.00 0.00 H 170 | ATOM 141 HE1 TYR A 81 73.055 10.554 14.688 1.00 0.00 H 171 | ATOM 142 HE2 TYR A 81 70.533 12.433 17.572 1.00 0.00 H 172 | ATOM 143 HH TYR A 81 73.527 12.579 15.672 1.00 0.00 H 173 | ATOM 144 N LEU A 82 69.448 7.056 13.297 1.00 21.70 N 174 | ATOM 145 CA LEU A 82 70.014 7.044 11.935 1.00 22.19 C 175 | ATOM 146 C LEU A 82 68.983 7.389 10.857 1.00 27.46 C 176 | ATOM 147 O LEU A 82 69.313 8.011 9.841 1.00 23.61 O 177 | ATOM 148 CB LEU A 82 70.679 5.700 11.626 1.00 18.11 C 178 | ATOM 149 CG LEU A 82 71.974 5.468 12.415 1.00 23.83 C 179 | ATOM 150 CD1 LEU A 82 72.404 4.018 12.325 1.00 26.59 C 180 | ATOM 151 CD2 LEU A 82 73.085 6.399 11.930 1.00 37.15 C 181 | ATOM 152 H LEU A 82 69.495 6.210 13.851 1.00 0.00 H 182 | ATOM 153 HA LEU A 82 70.777 7.821 11.897 1.00 0.00 H 183 | ATOM 154 HB3 LEU A 82 70.894 5.613 10.559 1.00 0.00 H 184 | ATOM 155 HB2 LEU A 82 69.965 4.905 11.846 1.00 0.00 H 185 | ATOM 156 HG LEU A 82 71.797 5.687 13.468 1.00 0.00 H 186 | ATOM 157 HD11 LEU A 82 73.433 3.867 12.014 1.00 0.00 H 187 | ATOM 158 HD12 LEU A 82 72.284 3.542 13.296 1.00 0.00 H 188 | ATOM 159 HD13 LEU A 82 71.780 3.453 11.634 1.00 0.00 H 189 | ATOM 160 HD21 LEU A 82 74.036 5.897 11.755 1.00 0.00 H 190 | ATOM 161 HD22 LEU A 82 72.827 6.910 11.001 1.00 0.00 H 191 | ATOM 162 HD23 LEU A 82 73.279 7.168 12.678 1.00 0.00 H 192 | ATOM 163 N HIS A 83 67.736 6.975 11.069 1.00 21.59 N 193 | ATOM 164 CA HIS A 83 66.669 7.253 10.120 1.00 21.45 C 194 | ATOM 165 C HIS A 83 66.115 8.675 10.256 1.00 27.47 C 195 | ATOM 166 O HIS A 83 66.018 9.411 9.273 1.00 25.92 O 196 | ATOM 167 CB HIS A 83 65.541 6.235 10.305 1.00 23.75 C 197 | ATOM 168 CG HIS A 83 64.506 6.264 9.226 1.00 33.19 C 198 | ATOM 169 ND1 HIS A 83 63.401 5.440 9.240 1.00 48.83 N 199 | ATOM 170 CD2 HIS A 83 64.415 6.996 8.092 1.00 35.80 C 200 | ATOM 171 CE1 HIS A 83 62.666 5.674 8.168 1.00 46.44 C 201 | ATOM 172 NE2 HIS A 83 63.258 6.616 7.455 1.00 32.29 N 202 | ATOM 173 H HIS A 83 67.504 6.437 11.894 1.00 0.00 H 203 | ATOM 174 HA HIS A 83 67.063 7.133 9.110 1.00 0.00 H 204 | ATOM 175 HB3 HIS A 83 65.051 6.364 11.271 1.00 0.00 H 205 | ATOM 176 HB2 HIS A 83 65.964 5.229 10.314 1.00 0.00 H 206 | ATOM 177 HD1 HIS A 83 63.201 4.741 9.942 1.00 0.00 H 207 | ATOM 178 HD2 HIS A 83 65.072 7.738 7.665 1.00 0.00 H 208 | ATOM 179 HE1 HIS A 83 61.747 5.170 7.910 1.00 0.00 H 209 | ATOM 180 N LYS A 84 65.747 9.063 11.475 1.00 26.83 N 210 | ATOM 181 CA LYS A 84 65.048 10.334 11.688 1.00 22.41 C 211 | ATOM 182 C LYS A 84 65.971 11.552 11.791 1.00 27.33 C 212 | ATOM 183 O LYS A 84 65.521 12.684 11.613 1.00 27.11 O 213 | ATOM 184 CB LYS A 84 64.168 10.266 12.945 1.00 28.11 C 214 | ATOM 185 CG LYS A 84 63.317 9.009 13.067 1.00 29.78 C 215 | ATOM 186 CD LYS A 84 62.315 8.867 11.939 1.00 46.70 C 216 | ATOM 187 CE LYS A 84 61.604 7.515 12.018 1.00 41.96 C 217 | ATOM 188 NZ LYS A 84 60.704 7.284 10.859 1.00 60.67 N1+ 218 | ATOM 189 H LYS A 84 65.863 8.456 12.279 1.00 0.00 H 219 | ATOM 190 HA LYS A 84 64.389 10.534 10.841 1.00 0.00 H 220 | ATOM 191 HB3 LYS A 84 63.533 11.151 13.007 1.00 0.00 H 221 | ATOM 192 HB2 LYS A 84 64.811 10.298 13.827 1.00 0.00 H 222 | ATOM 193 HG3 LYS A 84 62.789 9.031 14.021 1.00 0.00 H 223 | ATOM 194 HG2 LYS A 84 63.882 8.093 13.071 1.00 0.00 H 224 | ATOM 195 HD3 LYS A 84 62.807 8.944 10.970 1.00 0.00 H 225 | ATOM 196 HD2 LYS A 84 61.585 9.676 11.987 1.00 0.00 H 226 | ATOM 197 HE3 LYS A 84 61.023 7.445 12.938 1.00 0.00 H 227 | ATOM 198 HE2 LYS A 84 62.333 6.703 12.036 1.00 0.00 H 228 | ATOM 199 HZ1 LYS A 84 60.257 6.383 10.953 1.00 0.00 H 229 | ATOM 200 HZ2 LYS A 84 59.997 8.005 10.828 1.00 0.00 H 230 | ATOM 201 HZ3 LYS A 84 61.243 7.302 10.004 1.00 0.00 H 231 | ATOM 202 N VAL A 85 67.241 11.332 12.112 1.00 20.86 N 232 | ATOM 203 CA VAL A 85 68.193 12.437 12.246 1.00 19.27 C 233 | ATOM 204 C VAL A 85 69.220 12.421 11.104 1.00 26.55 C 234 | ATOM 205 O VAL A 85 69.374 13.407 10.380 1.00 26.18 O 235 | ATOM 206 CB VAL A 85 68.925 12.455 13.617 1.00 22.42 C 236 | ATOM 207 CG1 VAL A 85 70.037 13.504 13.615 1.00 23.06 C 237 | ATOM 208 CG2 VAL A 85 67.932 12.717 14.758 1.00 27.14 C 238 | ATOM 209 H VAL A 85 67.586 10.396 12.284 1.00 0.00 H 239 | ATOM 210 HA VAL A 85 67.697 13.406 12.166 1.00 0.00 H 240 | ATOM 211 HB VAL A 85 69.398 11.495 13.812 1.00 0.00 H 241 | ATOM 212 HG11 VAL A 85 70.412 13.670 14.625 1.00 0.00 H 242 | ATOM 213 HG12 VAL A 85 70.900 13.201 13.022 1.00 0.00 H 243 | ATOM 214 HG13 VAL A 85 69.685 14.468 13.245 1.00 0.00 H 244 | ATOM 215 HG21 VAL A 85 68.438 12.772 15.721 1.00 0.00 H 245 | ATOM 216 HG22 VAL A 85 67.397 13.656 14.612 1.00 0.00 H 246 | ATOM 217 HG23 VAL A 85 67.192 11.919 14.829 1.00 0.00 H 247 | ATOM 218 N VAL A 86 69.909 11.298 10.932 1.00 22.27 N 248 | ATOM 219 CA VAL A 86 70.994 11.247 9.948 1.00 18.92 C 249 | ATOM 220 C VAL A 86 70.441 11.190 8.519 1.00 20.16 C 250 | ATOM 221 O VAL A 86 70.729 12.063 7.706 1.00 24.42 O 251 | ATOM 222 CB VAL A 86 71.964 10.084 10.226 1.00 21.02 C 252 | ATOM 223 CG1 VAL A 86 73.099 10.100 9.222 1.00 22.23 C 253 | ATOM 224 CG2 VAL A 86 72.533 10.194 11.648 1.00 20.64 C 254 | ATOM 225 H VAL A 86 69.761 10.491 11.522 1.00 0.00 H 255 | ATOM 226 HA VAL A 86 71.576 12.168 10.032 1.00 0.00 H 256 | ATOM 227 HB VAL A 86 71.462 9.127 10.135 1.00 0.00 H 257 | ATOM 228 HG11 VAL A 86 73.839 9.350 9.499 1.00 0.00 H 258 | ATOM 229 HG12 VAL A 86 72.774 9.852 8.211 1.00 0.00 H 259 | ATOM 230 HG13 VAL A 86 73.604 11.066 9.191 1.00 0.00 H 260 | ATOM 231 HG21 VAL A 86 73.255 9.403 11.847 1.00 0.00 H 261 | ATOM 232 HG22 VAL A 86 73.044 11.134 11.790 1.00 0.00 H 262 | ATOM 233 HG23 VAL A 86 71.755 10.114 12.407 1.00 0.00 H 263 | ATOM 234 N MET A 87 69.639 10.179 8.214 1.00 21.03 N 264 | ATOM 235 CA MET A 87 69.058 10.085 6.875 1.00 20.54 C 265 | ATOM 236 C MET A 87 68.178 11.298 6.550 1.00 26.87 C 266 | ATOM 237 O MET A 87 68.194 11.796 5.432 1.00 22.99 O 267 | ATOM 238 CB MET A 87 68.288 8.781 6.670 1.00 26.39 C 268 | ATOM 239 CG MET A 87 67.728 8.626 5.243 1.00 29.21 C 269 | ATOM 240 SD MET A 87 69.002 8.715 3.945 1.00 26.40 S 270 | ATOM 241 CE MET A 87 69.728 7.083 4.113 1.00 25.24 C 271 | ATOM 242 H MET A 87 69.424 9.447 8.882 1.00 0.00 H 272 | ATOM 243 HA MET A 87 69.898 10.094 6.178 1.00 0.00 H 273 | ATOM 244 HB3 MET A 87 67.461 8.722 7.371 1.00 0.00 H 274 | ATOM 245 HB2 MET A 87 68.932 7.935 6.909 1.00 0.00 H 275 | ATOM 246 HG3 MET A 87 66.964 9.374 5.033 1.00 0.00 H 276 | ATOM 247 HG2 MET A 87 67.222 7.664 5.155 1.00 0.00 H 277 | ATOM 248 HE1 MET A 87 70.696 7.044 3.614 1.00 0.00 H 278 | ATOM 249 HE2 MET A 87 69.847 6.792 5.154 1.00 0.00 H 279 | ATOM 250 HE3 MET A 87 69.077 6.350 3.642 1.00 0.00 H 280 | ATOM 251 N LYS A 88 67.412 11.786 7.521 1.00 26.02 N 281 | ATOM 252 CA LYS A 88 66.574 12.954 7.258 1.00 27.91 C 282 | ATOM 253 C LYS A 88 67.404 14.141 6.770 1.00 24.01 C 283 | ATOM 254 O LYS A 88 67.062 14.766 5.765 1.00 31.75 O 284 | ATOM 255 CB LYS A 88 65.743 13.346 8.486 1.00 30.48 C 285 | ATOM 256 CG LYS A 88 64.752 14.469 8.212 1.00 40.36 C 286 | ATOM 257 CD LYS A 88 63.444 14.250 8.960 1.00 51.24 C 287 | ATOM 258 CE LYS A 88 62.696 13.029 8.434 1.00 60.07 C 288 | ATOM 259 NZ LYS A 88 61.477 12.711 9.243 1.00 59.06 N1+ 289 | ATOM 260 H LYS A 88 67.386 11.366 8.440 1.00 0.00 H 290 | ATOM 261 HA LYS A 88 65.879 12.680 6.461 1.00 0.00 H 291 | ATOM 262 HB3 LYS A 88 66.405 13.651 9.298 1.00 0.00 H 292 | ATOM 263 HB2 LYS A 88 65.267 12.444 8.858 1.00 0.00 H 293 | ATOM 264 HG3 LYS A 88 64.538 14.555 7.146 1.00 0.00 H 294 | ATOM 265 HG2 LYS A 88 65.190 15.423 8.509 1.00 0.00 H 295 | ATOM 266 HD3 LYS A 88 62.818 15.138 8.864 1.00 0.00 H 296 | ATOM 267 HD2 LYS A 88 63.648 14.133 10.025 1.00 0.00 H 297 | ATOM 268 HE3 LYS A 88 63.292 12.120 8.427 1.00 0.00 H 298 | ATOM 269 HE2 LYS A 88 62.389 13.203 7.402 1.00 0.00 H 299 | ATOM 270 HZ1 LYS A 88 61.007 11.909 8.847 1.00 0.00 H 300 | ATOM 271 HZ2 LYS A 88 61.747 12.509 10.195 1.00 0.00 H 301 | ATOM 272 HZ3 LYS A 88 60.851 13.504 9.234 1.00 0.00 H 302 | ATOM 273 N ALA A 89 68.494 14.436 7.474 1.00 23.48 N 303 | ATOM 274 CA ALA A 89 69.380 15.540 7.123 1.00 27.58 C 304 | ATOM 275 C ALA A 89 70.061 15.327 5.772 1.00 29.43 C 305 | ATOM 276 O ALA A 89 70.140 16.250 4.962 1.00 26.40 O 306 | ATOM 277 CB ALA A 89 70.424 15.745 8.203 1.00 26.25 C 307 | ATOM 278 H ALA A 89 68.746 13.886 8.285 1.00 0.00 H 308 | ATOM 279 HA ALA A 89 68.781 16.450 7.057 1.00 0.00 H 309 | ATOM 280 HB1 ALA A 89 71.097 16.567 7.957 1.00 0.00 H 310 | ATOM 281 HB2 ALA A 89 69.954 15.984 9.158 1.00 0.00 H 311 | ATOM 282 HB3 ALA A 89 71.033 14.852 8.352 1.00 0.00 H 312 | ATOM 283 N LEU A 90 70.554 14.114 5.529 1.00 21.32 N 313 | ATOM 284 CA LEU A 90 71.270 13.856 4.274 1.00 23.51 C 314 | ATOM 285 C LEU A 90 70.367 13.842 3.045 1.00 19.50 C 315 | ATOM 286 O LEU A 90 70.721 14.411 2.012 1.00 22.21 O 316 | ATOM 287 CB LEU A 90 72.076 12.555 4.351 1.00 18.50 C 317 | ATOM 288 CG LEU A 90 73.256 12.544 5.330 1.00 29.24 C 318 | ATOM 289 CD1 LEU A 90 74.075 11.271 5.153 1.00 28.19 C 319 | ATOM 290 CD2 LEU A 90 74.141 13.760 5.147 1.00 25.85 C 320 | ATOM 291 H LEU A 90 70.487 13.365 6.207 1.00 0.00 H 321 | ATOM 292 HA LEU A 90 71.963 14.679 4.095 1.00 0.00 H 322 | ATOM 293 HB3 LEU A 90 72.485 12.370 3.357 1.00 0.00 H 323 | ATOM 294 HB2 LEU A 90 71.412 11.716 4.568 1.00 0.00 H 324 | ATOM 295 HG LEU A 90 72.874 12.566 6.350 1.00 0.00 H 325 | ATOM 296 HD11 LEU A 90 74.034 10.652 6.050 1.00 0.00 H 326 | ATOM 297 HD12 LEU A 90 73.719 10.668 4.321 1.00 0.00 H 327 | ATOM 298 HD13 LEU A 90 75.126 11.477 4.947 1.00 0.00 H 328 | ATOM 299 HD21 LEU A 90 75.044 13.648 5.742 1.00 0.00 H 329 | ATOM 300 HD22 LEU A 90 74.433 13.908 4.110 1.00 0.00 H 330 | ATOM 301 HD23 LEU A 90 73.664 14.670 5.511 1.00 0.00 H 331 | ATOM 302 N TRP A 91 69.205 13.197 3.159 1.00 19.09 N 332 | ATOM 303 CA TRP A 91 68.320 12.992 2.020 1.00 21.90 C 333 | ATOM 304 C TRP A 91 67.841 14.304 1.385 1.00 26.70 C 334 | ATOM 305 O TRP A 91 67.735 14.405 0.162 1.00 25.21 O 335 | ATOM 306 CB TRP A 91 67.123 12.122 2.428 1.00 24.35 C 336 | ATOM 307 CG TRP A 91 66.186 11.797 1.309 1.00 26.28 C 337 | ATOM 308 CD1 TRP A 91 65.036 12.460 0.982 1.00 30.99 C 338 | ATOM 309 CD2 TRP A 91 66.314 10.725 0.362 1.00 25.89 C 339 | ATOM 310 NE1 TRP A 91 64.440 11.864 -0.106 1.00 29.87 N 340 | ATOM 311 CE2 TRP A 91 65.204 10.797 -0.504 1.00 25.26 C 341 | ATOM 312 CE3 TRP A 91 67.256 9.709 0.168 1.00 28.70 C 342 | ATOM 313 CZ2 TRP A 91 65.011 9.896 -1.553 1.00 25.94 C 343 | ATOM 314 CZ3 TRP A 91 67.061 8.810 -0.874 1.00 25.89 C 344 | ATOM 315 CH2 TRP A 91 65.949 8.909 -1.719 1.00 30.03 C 345 | ATOM 316 H TRP A 91 68.943 12.755 4.032 1.00 0.00 H 346 | ATOM 317 HA TRP A 91 68.877 12.451 1.256 1.00 0.00 H 347 | ATOM 318 HB3 TRP A 91 66.560 12.603 3.230 1.00 0.00 H 348 | ATOM 319 HB2 TRP A 91 67.484 11.178 2.836 1.00 0.00 H 349 | ATOM 320 HD1 TRP A 91 64.667 13.329 1.507 1.00 0.00 H 350 | ATOM 321 HE1 TRP A 91 63.588 12.196 -0.536 1.00 0.00 H 351 | ATOM 322 HE3 TRP A 91 68.114 9.620 0.818 1.00 0.00 H 352 | ATOM 323 HZ2 TRP A 91 64.155 9.970 -2.208 1.00 0.00 H 353 | ATOM 324 HZ3 TRP A 91 67.789 8.037 -1.045 1.00 0.00 H 354 | ATOM 325 HH2 TRP A 91 65.834 8.197 -2.523 1.00 0.00 H 355 | ATOM 326 N LYS A 92 67.573 15.316 2.205 1.00 25.74 N 356 | ATOM 327 CA LYS A 92 67.031 16.560 1.659 1.00 26.24 C 357 | ATOM 328 C LYS A 92 68.105 17.579 1.298 1.00 28.90 C 358 | ATOM 329 O LYS A 92 67.799 18.645 0.764 1.00 25.93 O 359 | ATOM 330 CB LYS A 92 66.017 17.180 2.623 1.00 30.77 C 360 | ATOM 331 CG LYS A 92 66.608 17.566 3.951 1.00 29.24 C 361 | ATOM 332 CD LYS A 92 65.501 17.983 4.916 1.00 44.81 C 362 | ATOM 333 CE LYS A 92 66.068 18.445 6.248 1.00 45.00 C 363 | ATOM 334 NZ LYS A 92 67.114 19.500 6.100 1.00 50.57 N1+ 364 | ATOM 335 H LYS A 92 67.680 15.233 3.207 1.00 0.00 H 365 | ATOM 336 HA LYS A 92 66.469 16.372 0.742 1.00 0.00 H 366 | ATOM 337 HB3 LYS A 92 65.213 16.459 2.780 1.00 0.00 H 367 | ATOM 338 HB2 LYS A 92 65.546 18.052 2.165 1.00 0.00 H 368 | ATOM 339 HG3 LYS A 92 67.297 18.395 3.794 1.00 0.00 H 369 | ATOM 340 HG2 LYS A 92 67.202 16.762 4.375 1.00 0.00 H 370 | ATOM 341 HD3 LYS A 92 64.822 17.146 5.086 1.00 0.00 H 371 | ATOM 342 HD2 LYS A 92 64.903 18.782 4.477 1.00 0.00 H 372 | ATOM 343 HE3 LYS A 92 66.512 17.598 6.772 1.00 0.00 H 373 | ATOM 344 HE2 LYS A 92 65.267 18.824 6.883 1.00 0.00 H 374 | ATOM 345 HZ1 LYS A 92 67.452 19.773 7.012 1.00 0.00 H 375 | ATOM 346 HZ2 LYS A 92 67.882 19.139 5.552 1.00 0.00 H 376 | ATOM 347 HZ3 LYS A 92 66.719 20.305 5.634 1.00 0.00 H 377 | ATOM 348 N HIS A 93 69.363 17.255 1.583 1.00 20.40 N 378 | ATOM 349 CA HIS A 93 70.459 18.169 1.292 1.00 20.76 C 379 | ATOM 350 C HIS A 93 70.527 18.507 -0.201 1.00 19.75 C 380 | ATOM 351 O HIS A 93 70.204 17.676 -1.036 1.00 19.47 O 381 | ATOM 352 CB HIS A 93 71.789 17.581 1.774 1.00 21.67 C 382 | ATOM 353 CG HIS A 93 72.903 18.575 1.817 1.00 19.69 C 383 | ATOM 354 ND1 HIS A 93 73.599 18.962 0.692 1.00 20.11 N 384 | ATOM 355 CD2 HIS A 93 73.439 19.267 2.851 1.00 23.35 C 385 | ATOM 356 CE1 HIS A 93 74.515 19.852 1.030 1.00 20.84 C 386 | ATOM 357 NE2 HIS A 93 74.433 20.061 2.334 1.00 22.71 N 387 | ATOM 358 H HIS A 93 69.592 16.361 1.996 1.00 0.00 H 388 | ATOM 359 HA HIS A 93 70.268 19.086 1.854 1.00 0.00 H 389 | ATOM 360 HB3 HIS A 93 72.083 16.742 1.145 1.00 0.00 H 390 | ATOM 361 HB2 HIS A 93 71.672 17.175 2.780 1.00 0.00 H 391 | ATOM 362 HD1 HIS A 93 73.585 18.474 -0.184 1.00 0.00 H 392 | ATOM 363 HD2 HIS A 93 73.181 19.270 3.899 1.00 0.00 H 393 | ATOM 364 HE1 HIS A 93 75.230 20.313 0.367 1.00 0.00 H 394 | ATOM 365 N GLN A 94 70.943 19.730 -0.528 1.00 18.76 N 395 | ATOM 366 CA GLN A 94 70.990 20.155 -1.925 1.00 19.89 C 396 | ATOM 367 C GLN A 94 72.046 19.431 -2.771 1.00 20.30 C 397 | ATOM 368 O GLN A 94 71.982 19.461 -4.010 1.00 19.09 O 398 | ATOM 369 CB GLN A 94 71.187 21.670 -2.022 1.00 24.35 C 399 | ATOM 370 CG GLN A 94 72.500 22.160 -1.438 1.00 21.22 C 400 | ATOM 371 CD GLN A 94 72.668 23.650 -1.640 1.00 38.77 C 401 | ATOM 372 OE1 GLN A 94 72.229 24.199 -2.650 1.00 33.34 O 402 | ATOM 373 NE2 GLN A 94 73.282 24.316 -0.673 1.00 34.14 N 403 | ATOM 374 H GLN A 94 71.209 20.402 0.178 1.00 0.00 H 404 | ATOM 375 HA GLN A 94 70.020 19.932 -2.375 1.00 0.00 H 405 | ATOM 376 HB3 GLN A 94 70.353 22.171 -1.527 1.00 0.00 H 406 | ATOM 377 HB2 GLN A 94 71.117 21.953 -3.074 1.00 0.00 H 407 | ATOM 378 HG3 GLN A 94 73.353 21.675 -1.910 1.00 0.00 H 408 | ATOM 379 HG2 GLN A 94 72.554 21.924 -0.374 1.00 0.00 H 409 | ATOM 380 HE22 GLN A 94 73.413 25.314 -0.755 1.00 0.00 H 410 | ATOM 381 HE21 GLN A 94 73.625 23.837 0.146 1.00 0.00 H 411 | ATOM 382 N PHE A 95 72.994 18.763 -2.114 1.00 22.69 N 412 | ATOM 383 CA PHE A 95 73.999 17.970 -2.833 1.00 21.86 C 413 | ATOM 384 C PHE A 95 73.643 16.478 -2.850 1.00 19.35 C 414 | ATOM 385 O PHE A 95 74.426 15.658 -3.329 1.00 17.65 O 415 | ATOM 386 CB PHE A 95 75.394 18.115 -2.202 1.00 17.29 C 416 | ATOM 387 CG PHE A 95 76.011 19.487 -2.335 1.00 19.95 C 417 | ATOM 388 CD1 PHE A 95 75.547 20.402 -3.270 1.00 23.50 C 418 | ATOM 389 CD2 PHE A 95 77.079 19.847 -1.524 1.00 21.52 C 419 | ATOM 390 CE1 PHE A 95 76.140 21.663 -3.370 1.00 20.60 C 420 | ATOM 391 CE2 PHE A 95 77.666 21.098 -1.623 1.00 25.93 C 421 | ATOM 392 CZ PHE A 95 77.190 22.006 -2.543 1.00 24.36 C 422 | ATOM 393 H PHE A 95 72.963 18.763 -1.113 1.00 0.00 H 423 | ATOM 394 HA PHE A 95 74.059 18.222 -3.891 1.00 0.00 H 424 | ATOM 395 HB3 PHE A 95 76.097 17.426 -2.656 1.00 0.00 H 425 | ATOM 396 HB2 PHE A 95 75.362 17.843 -1.146 1.00 0.00 H 426 | ATOM 397 HD1 PHE A 95 74.735 20.192 -3.946 1.00 0.00 H 427 | ATOM 398 HD2 PHE A 95 77.451 19.141 -0.802 1.00 0.00 H 428 | ATOM 399 HE1 PHE A 95 75.772 22.374 -4.095 1.00 0.00 H 429 | ATOM 400 HE2 PHE A 95 78.496 21.358 -0.982 1.00 0.00 H 430 | ATOM 401 HZ PHE A 95 77.645 22.983 -2.623 1.00 0.00 H 431 | ATOM 402 N ALA A 96 72.480 16.115 -2.322 1.00 17.29 N 432 | ATOM 403 CA ALA A 96 72.137 14.693 -2.173 1.00 19.39 C 433 | ATOM 404 C ALA A 96 71.671 13.995 -3.450 1.00 15.88 C 434 | ATOM 405 O ALA A 96 71.765 12.771 -3.567 1.00 17.65 O 435 | ATOM 406 CB ALA A 96 71.093 14.510 -1.077 1.00 23.79 C 436 | ATOM 407 H ALA A 96 71.831 16.796 -1.950 1.00 0.00 H 437 | ATOM 408 HA ALA A 96 73.025 14.157 -1.835 1.00 0.00 H 438 | ATOM 409 HB1 ALA A 96 70.862 13.461 -0.906 1.00 0.00 H 439 | ATOM 410 HB2 ALA A 96 71.482 14.939 -0.161 1.00 0.00 H 440 | ATOM 411 HB3 ALA A 96 70.159 15.019 -1.317 1.00 0.00 H 441 | ATOM 412 N TRP A 97 71.169 14.759 -4.413 1.00 17.39 N 442 | ATOM 413 CA TRP A 97 70.469 14.133 -5.535 1.00 21.14 C 443 | ATOM 414 C TRP A 97 71.255 13.032 -6.294 1.00 18.69 C 444 | ATOM 415 O TRP A 97 70.665 12.026 -6.688 1.00 23.02 O 445 | ATOM 416 CB TRP A 97 69.885 15.198 -6.472 1.00 21.50 C 446 | ATOM 417 CG TRP A 97 70.918 16.048 -7.100 1.00 21.79 C 447 | ATOM 418 CD1 TRP A 97 71.461 17.197 -6.594 1.00 22.19 C 448 | ATOM 419 CD2 TRP A 97 71.558 15.814 -8.348 1.00 25.47 C 449 | ATOM 420 NE1 TRP A 97 72.403 17.695 -7.464 1.00 24.04 N 450 | ATOM 421 CE2 TRP A 97 72.484 16.859 -8.546 1.00 23.54 C 451 | ATOM 422 CE3 TRP A 97 71.442 14.818 -9.323 1.00 24.97 C 452 | ATOM 423 CZ2 TRP A 97 73.282 16.941 -9.683 1.00 29.96 C 453 | ATOM 424 CZ3 TRP A 97 72.235 14.902 -10.444 1.00 29.53 C 454 | ATOM 425 CH2 TRP A 97 73.141 15.954 -10.617 1.00 30.28 C 455 | ATOM 426 H TRP A 97 71.134 15.764 -4.325 1.00 0.00 H 456 | ATOM 427 HA TRP A 97 69.608 13.622 -5.100 1.00 0.00 H 457 | ATOM 428 HB3 TRP A 97 69.192 15.838 -5.925 1.00 0.00 H 458 | ATOM 429 HB2 TRP A 97 69.298 14.723 -7.259 1.00 0.00 H 459 | ATOM 430 HD1 TRP A 97 71.175 17.637 -5.651 1.00 0.00 H 460 | ATOM 431 HE1 TRP A 97 72.925 18.546 -7.307 1.00 0.00 H 461 | ATOM 432 HE3 TRP A 97 70.733 14.011 -9.209 1.00 0.00 H 462 | ATOM 433 HZ2 TRP A 97 73.982 17.752 -9.823 1.00 0.00 H 463 | ATOM 434 HZ3 TRP A 97 72.077 14.188 -11.223 1.00 0.00 H 464 | ATOM 435 HH2 TRP A 97 73.729 15.997 -11.522 1.00 0.00 H 465 | ATOM 436 N PRO A 98 72.585 13.189 -6.479 1.00 18.22 N 466 | ATOM 437 CA PRO A 98 73.244 12.095 -7.205 1.00 18.53 C 467 | ATOM 438 C PRO A 98 73.345 10.803 -6.400 1.00 21.39 C 468 | ATOM 439 O PRO A 98 73.672 9.771 -6.989 1.00 19.98 O 469 | ATOM 440 CB PRO A 98 74.661 12.625 -7.465 1.00 21.44 C 470 | ATOM 441 CG PRO A 98 74.584 14.117 -7.213 1.00 21.49 C 471 | ATOM 442 CD PRO A 98 73.526 14.270 -6.151 1.00 22.13 C 472 | ATOM 443 HA PRO A 98 72.749 11.917 -8.163 1.00 0.00 H 473 | ATOM 444 HB3 PRO A 98 75.028 12.398 -8.464 1.00 0.00 H 474 | ATOM 445 HB2 PRO A 98 75.363 12.195 -6.752 1.00 0.00 H 475 | ATOM 446 HG3 PRO A 98 74.258 14.613 -8.126 1.00 0.00 H 476 | ATOM 447 HG2 PRO A 98 75.542 14.552 -6.928 1.00 0.00 H 477 | ATOM 448 HD2 PRO A 98 73.966 14.029 -5.186 1.00 0.00 H 478 | ATOM 449 HD3 PRO A 98 73.142 15.279 -6.094 1.00 0.00 H 479 | ATOM 450 N PHE A 99 73.082 10.865 -5.095 1.00 16.98 N 480 | ATOM 451 CA PHE A 99 73.230 9.709 -4.225 1.00 17.10 C 481 | ATOM 452 C PHE A 99 71.890 9.081 -3.831 1.00 22.53 C 482 | ATOM 453 O PHE A 99 71.872 8.124 -3.074 1.00 20.07 O 483 | ATOM 454 CB PHE A 99 73.978 10.117 -2.947 1.00 17.55 C 484 | ATOM 455 CG PHE A 99 75.333 10.702 -3.198 1.00 20.26 C 485 | ATOM 456 CD1 PHE A 99 76.444 9.878 -3.325 1.00 22.20 C 486 | ATOM 457 CD2 PHE A 99 75.506 12.079 -3.289 1.00 19.40 C 487 | ATOM 458 CE1 PHE A 99 77.715 10.426 -3.556 1.00 23.95 C 488 | ATOM 459 CE2 PHE A 99 76.774 12.627 -3.513 1.00 21.37 C 489 | ATOM 460 CZ PHE A 99 77.872 11.802 -3.647 1.00 19.38 C 490 | ATOM 461 H PHE A 99 72.799 11.733 -4.657 1.00 0.00 H 491 | ATOM 462 HA PHE A 99 73.815 8.921 -4.702 1.00 0.00 H 492 | ATOM 463 HB3 PHE A 99 74.098 9.259 -2.284 1.00 0.00 H 493 | ATOM 464 HB2 PHE A 99 73.389 10.843 -2.384 1.00 0.00 H 494 | ATOM 465 HD1 PHE A 99 76.333 8.806 -3.253 1.00 0.00 H 495 | ATOM 466 HD2 PHE A 99 74.657 12.739 -3.188 1.00 0.00 H 496 | ATOM 467 HE1 PHE A 99 78.572 9.777 -3.658 1.00 0.00 H 497 | ATOM 468 HE2 PHE A 99 76.892 13.698 -3.587 1.00 0.00 H 498 | ATOM 469 HZ PHE A 99 78.842 12.233 -3.840 1.00 0.00 H 499 | ATOM 470 N ARG A 100 70.774 9.620 -4.321 1.00 21.12 N 500 | ATOM 471 CA ARG A 100 69.451 9.094 -3.926 1.00 19.91 C 501 | ATOM 472 C ARG A 100 69.030 7.784 -4.605 1.00 24.68 C 502 | ATOM 473 O ARG A 100 67.991 7.208 -4.261 1.00 21.77 O 503 | ATOM 474 CB ARG A 100 68.358 10.146 -4.129 1.00 20.79 C 504 | ATOM 475 CG ARG A 100 68.493 11.367 -3.226 1.00 20.71 C 505 | ATOM 476 CD ARG A 100 67.326 12.330 -3.465 1.00 30.41 C 506 | ATOM 477 NE ARG A 100 67.426 13.531 -2.642 1.00 30.39 N 507 | ATOM 478 CZ ARG A 100 67.204 14.762 -3.090 1.00 31.82 C 508 | ATOM 479 NH1 ARG A 100 66.860 14.958 -4.358 1.00 31.72 N 509 | ATOM 480 NH2 ARG A 100 67.324 15.801 -2.272 1.00 32.16 N1+ 510 | ATOM 481 H ARG A 100 70.805 10.408 -4.953 1.00 0.00 H 511 | ATOM 482 HA ARG A 100 69.474 8.878 -2.856 1.00 0.00 H 512 | ATOM 483 HB3 ARG A 100 67.375 9.709 -3.955 1.00 0.00 H 513 | ATOM 484 HB2 ARG A 100 68.361 10.466 -5.172 1.00 0.00 H 514 | ATOM 485 HG3 ARG A 100 69.445 11.875 -3.351 1.00 0.00 H 515 | ATOM 486 HG2 ARG A 100 68.460 11.025 -2.191 1.00 0.00 H 516 | ATOM 487 HD3 ARG A 100 66.391 11.853 -3.172 1.00 0.00 H 517 | ATOM 488 HD2 ARG A 100 67.238 12.522 -4.533 1.00 0.00 H 518 | ATOM 489 HE ARG A 100 67.632 13.404 -1.658 1.00 0.00 H 519 | ATOM 490 HH12 ARG A 100 66.681 15.890 -4.704 1.00 0.00 H 520 | ATOM 491 HH11 ARG A 100 66.756 14.171 -4.981 1.00 0.00 H 521 | ATOM 492 HH22 ARG A 100 67.177 16.745 -2.598 1.00 0.00 H 522 | ATOM 493 HH21 ARG A 100 67.576 15.639 -1.304 1.00 0.00 H 523 | ATOM 494 N GLN A 101 69.819 7.328 -5.572 1.00 21.98 N 524 | ATOM 495 CA GLN A 101 69.532 6.084 -6.282 1.00 24.74 C 525 | ATOM 496 C GLN A 101 70.858 5.449 -6.691 1.00 22.63 C 526 | ATOM 497 O GLN A 101 71.884 6.128 -6.703 1.00 20.17 O 527 | ATOM 498 CB GLN A 101 68.685 6.367 -7.531 1.00 22.64 C 528 | ATOM 499 CG GLN A 101 69.327 7.321 -8.525 1.00 22.06 C 529 | ATOM 500 CD GLN A 101 69.341 8.775 -8.037 1.00 29.49 C 530 | ATOM 501 OE1 GLN A 101 68.318 9.307 -7.578 1.00 27.27 O 531 | ATOM 502 NE2 GLN A 101 70.499 9.420 -8.140 1.00 25.66 N 532 | ATOM 503 H GLN A 101 70.671 7.810 -5.821 1.00 0.00 H 533 | ATOM 504 HA GLN A 101 69.002 5.394 -5.626 1.00 0.00 H 534 | ATOM 505 HB3 GLN A 101 67.709 6.747 -7.226 1.00 0.00 H 535 | ATOM 506 HB2 GLN A 101 68.463 5.435 -8.048 1.00 0.00 H 536 | ATOM 507 HG3 GLN A 101 68.735 7.310 -9.441 1.00 0.00 H 537 | ATOM 508 HG2 GLN A 101 70.324 7.000 -8.826 1.00 0.00 H 538 | ATOM 509 HE22 GLN A 101 70.571 10.377 -7.819 1.00 0.00 H 539 | ATOM 510 HE21 GLN A 101 71.321 8.955 -8.499 1.00 0.00 H 540 | ATOM 511 N PRO A 102 70.848 4.148 -7.025 1.00 19.40 N 541 | ATOM 512 CA PRO A 102 72.108 3.544 -7.462 1.00 20.23 C 542 | ATOM 513 C PRO A 102 72.714 4.265 -8.653 1.00 22.47 C 543 | ATOM 514 O PRO A 102 72.004 4.794 -9.518 1.00 22.27 O 544 | ATOM 515 CB PRO A 102 71.700 2.118 -7.863 1.00 22.19 C 545 | ATOM 516 CG PRO A 102 70.474 1.842 -7.066 1.00 26.29 C 546 | ATOM 517 CD PRO A 102 69.754 3.167 -6.971 1.00 24.56 C 547 | ATOM 518 HA PRO A 102 72.799 3.513 -6.618 1.00 0.00 H 548 | ATOM 519 HB3 PRO A 102 72.488 1.388 -7.673 1.00 0.00 H 549 | ATOM 520 HB2 PRO A 102 71.451 2.060 -8.925 1.00 0.00 H 550 | ATOM 521 HG3 PRO A 102 70.763 1.506 -6.072 1.00 0.00 H 551 | ATOM 522 HG2 PRO A 102 69.855 1.055 -7.498 1.00 0.00 H 552 | ATOM 523 HD2 PRO A 102 69.104 3.302 -7.835 1.00 0.00 H 553 | ATOM 524 HD3 PRO A 102 69.154 3.225 -6.063 1.00 0.00 H 554 | ATOM 525 N VAL A 103 74.039 4.279 -8.695 1.00 21.07 N 555 | ATOM 526 CA VAL A 103 74.752 4.748 -9.867 1.00 19.84 C 556 | ATOM 527 C VAL A 103 74.296 3.924 -11.074 1.00 22.95 C 557 | ATOM 528 O VAL A 103 74.388 2.699 -11.073 1.00 20.48 O 558 | ATOM 529 CB VAL A 103 76.281 4.594 -9.689 1.00 22.28 C 559 | ATOM 530 CG1 VAL A 103 77.014 4.932 -10.996 1.00 24.99 C 560 | ATOM 531 CG2 VAL A 103 76.790 5.469 -8.528 1.00 21.93 C 561 | ATOM 532 H VAL A 103 74.585 3.848 -7.963 1.00 0.00 H 562 | ATOM 533 HA VAL A 103 74.511 5.802 -10.024 1.00 0.00 H 563 | ATOM 534 HB VAL A 103 76.515 3.557 -9.440 1.00 0.00 H 564 | ATOM 535 HG11 VAL A 103 78.093 4.951 -10.838 1.00 0.00 H 565 | ATOM 536 HG12 VAL A 103 76.838 4.212 -11.796 1.00 0.00 H 566 | ATOM 537 HG13 VAL A 103 76.725 5.919 -11.345 1.00 0.00 H 567 | ATOM 538 HG21 VAL A 103 77.876 5.426 -8.446 1.00 0.00 H 568 | ATOM 539 HG22 VAL A 103 76.518 6.515 -8.674 1.00 0.00 H 569 | ATOM 540 HG23 VAL A 103 76.379 5.149 -7.570 1.00 0.00 H 570 | ATOM 541 N ASP A 104 73.806 4.600 -12.103 1.00 22.08 N 571 | ATOM 542 CA ASP A 104 73.374 3.910 -13.319 1.00 25.59 C 572 | ATOM 543 C ASP A 104 74.485 4.028 -14.360 1.00 21.00 C 573 | ATOM 544 O ASP A 104 74.632 5.060 -14.990 1.00 21.59 O 574 | ATOM 545 CB ASP A 104 72.064 4.536 -13.826 1.00 25.38 C 575 | ATOM 546 CG ASP A 104 71.514 3.837 -15.064 1.00 38.89 C 576 | ATOM 547 OD1 ASP A 104 72.288 3.148 -15.756 1.00 23.99 O 577 | ATOM 548 OD2 ASP A 104 70.308 3.989 -15.350 1.00 30.54 O1- 578 | ATOM 549 H ASP A 104 73.730 5.606 -12.083 1.00 0.00 H 579 | ATOM 550 HA ASP A 104 73.172 2.851 -13.142 1.00 0.00 H 580 | ATOM 551 HB3 ASP A 104 72.186 5.602 -14.014 1.00 0.00 H 581 | ATOM 552 HB2 ASP A 104 71.321 4.431 -13.035 1.00 0.00 H 582 | ATOM 553 N ALA A 105 75.277 2.973 -14.527 1.00 18.93 N 583 | ATOM 554 CA ALA A 105 76.475 3.032 -15.371 1.00 19.51 C 584 | ATOM 555 C ALA A 105 76.164 3.180 -16.856 1.00 25.78 C 585 | ATOM 556 O ALA A 105 76.985 3.673 -17.614 1.00 25.20 O 586 | ATOM 557 CB ALA A 105 77.370 1.808 -15.131 1.00 28.98 C 587 | ATOM 558 H ALA A 105 75.125 2.128 -13.995 1.00 0.00 H 588 | ATOM 559 HA ALA A 105 77.051 3.914 -15.082 1.00 0.00 H 589 | ATOM 560 HB1 ALA A 105 78.168 1.739 -15.863 1.00 0.00 H 590 | ATOM 561 HB2 ALA A 105 77.814 1.846 -14.137 1.00 0.00 H 591 | ATOM 562 HB3 ALA A 105 76.796 0.883 -15.198 1.00 0.00 H 592 | ATOM 563 N VAL A 106 74.978 2.760 -17.273 1.00 28.78 N 593 | ATOM 564 CA VAL A 106 74.584 2.947 -18.669 1.00 27.84 C 594 | ATOM 565 C VAL A 106 74.215 4.417 -18.919 1.00 24.45 C 595 | ATOM 566 O VAL A 106 74.726 5.066 -19.839 1.00 23.56 O 596 | ATOM 567 CB VAL A 106 73.414 2.024 -19.042 1.00 25.00 C 597 | ATOM 568 CG1 VAL A 106 72.983 2.268 -20.500 1.00 27.38 C 598 | ATOM 569 CG2 VAL A 106 73.785 0.561 -18.825 1.00 30.08 C 599 | ATOM 570 H VAL A 106 74.286 2.400 -16.629 1.00 0.00 H 600 | ATOM 571 HA VAL A 106 75.422 2.695 -19.323 1.00 0.00 H 601 | ATOM 572 HB VAL A 106 72.558 2.240 -18.400 1.00 0.00 H 602 | ATOM 573 HG11 VAL A 106 72.249 1.525 -20.814 1.00 0.00 H 603 | ATOM 574 HG12 VAL A 106 72.511 3.241 -20.642 1.00 0.00 H 604 | ATOM 575 HG13 VAL A 106 73.829 2.198 -21.185 1.00 0.00 H 605 | ATOM 576 HG21 VAL A 106 72.972 -0.098 -19.130 1.00 0.00 H 606 | ATOM 577 HG22 VAL A 106 74.668 0.285 -19.402 1.00 0.00 H 607 | ATOM 578 HG23 VAL A 106 73.990 0.345 -17.776 1.00 0.00 H 608 | ATOM 579 N LYS A 107 73.343 4.944 -18.068 1.00 23.38 N 609 | ATOM 580 CA LYS A 107 72.934 6.346 -18.144 1.00 23.79 C 610 | ATOM 581 C LYS A 107 74.124 7.303 -18.090 1.00 22.53 C 611 | ATOM 582 O LYS A 107 74.198 8.264 -18.864 1.00 25.23 O 612 | ATOM 583 CB LYS A 107 71.950 6.651 -17.010 1.00 22.06 C 613 | ATOM 584 CG LYS A 107 71.518 8.112 -16.915 1.00 28.29 C 614 | ATOM 585 CD LYS A 107 70.432 8.238 -15.862 1.00 30.52 C 615 | ATOM 586 CE LYS A 107 70.539 9.534 -15.089 1.00 49.46 C 616 | ATOM 587 NZ LYS A 107 69.591 9.531 -13.940 1.00 54.32 N1+ 617 | ATOM 588 H LYS A 107 72.953 4.384 -17.318 1.00 0.00 H 618 | ATOM 589 HA LYS A 107 72.421 6.493 -19.097 1.00 0.00 H 619 | ATOM 590 HB3 LYS A 107 72.413 6.373 -16.066 1.00 0.00 H 620 | ATOM 591 HB2 LYS A 107 71.070 6.017 -17.132 1.00 0.00 H 621 | ATOM 592 HG3 LYS A 107 71.154 8.471 -17.878 1.00 0.00 H 622 | ATOM 593 HG2 LYS A 107 72.368 8.740 -16.647 1.00 0.00 H 623 | ATOM 594 HD3 LYS A 107 70.469 7.398 -15.165 1.00 0.00 H 624 | ATOM 595 HD2 LYS A 107 69.456 8.183 -16.346 1.00 0.00 H 625 | ATOM 596 HE3 LYS A 107 70.334 10.388 -15.735 1.00 0.00 H 626 | ATOM 597 HE2 LYS A 107 71.546 9.661 -14.688 1.00 0.00 H 627 | ATOM 598 HZ1 LYS A 107 69.673 10.398 -13.429 1.00 0.00 H 628 | ATOM 599 HZ2 LYS A 107 68.646 9.432 -14.284 1.00 0.00 H 629 | ATOM 600 HZ3 LYS A 107 69.806 8.757 -13.327 1.00 0.00 H 630 | ATOM 601 N LEU A 108 75.067 7.033 -17.183 1.00 23.07 N 631 | ATOM 602 CA LEU A 108 76.236 7.901 -16.999 1.00 21.69 C 632 | ATOM 603 C LEU A 108 77.407 7.578 -17.920 1.00 25.86 C 633 | ATOM 604 O LEU A 108 78.395 8.310 -17.944 1.00 33.32 O 634 | ATOM 605 CB LEU A 108 76.716 7.870 -15.537 1.00 17.97 C 635 | ATOM 606 CG LEU A 108 75.690 8.326 -14.493 1.00 26.60 C 636 | ATOM 607 CD1 LEU A 108 76.134 7.965 -13.071 1.00 24.83 C 637 | ATOM 608 CD2 LEU A 108 75.427 9.815 -14.592 1.00 30.58 C 638 | ATOM 609 H LEU A 108 74.974 6.239 -16.562 1.00 0.00 H 639 | ATOM 610 HA LEU A 108 75.958 8.933 -17.218 1.00 0.00 H 640 | ATOM 611 HB3 LEU A 108 77.627 8.458 -15.415 1.00 0.00 H 641 | ATOM 612 HB2 LEU A 108 76.996 6.839 -15.314 1.00 0.00 H 642 | ATOM 613 HG LEU A 108 74.751 7.800 -14.669 1.00 0.00 H 643 | ATOM 614 HD11 LEU A 108 75.306 7.552 -12.494 1.00 0.00 H 644 | ATOM 615 HD12 LEU A 108 76.928 7.221 -13.087 1.00 0.00 H 645 | ATOM 616 HD13 LEU A 108 76.534 8.816 -12.523 1.00 0.00 H 646 | ATOM 617 HD21 LEU A 108 75.379 10.309 -13.623 1.00 0.00 H 647 | ATOM 618 HD22 LEU A 108 76.187 10.334 -15.177 1.00 0.00 H 648 | ATOM 619 HD23 LEU A 108 74.468 9.997 -15.079 1.00 0.00 H 649 | ATOM 620 N GLY A 109 77.310 6.494 -18.678 1.00 29.43 N 650 | ATOM 621 CA GLY A 109 78.371 6.153 -19.620 1.00 33.31 C 651 | ATOM 622 C GLY A 109 79.674 5.745 -18.952 1.00 34.00 C 652 | ATOM 623 O GLY A 109 80.747 6.232 -19.314 1.00 32.29 O 653 | ATOM 624 H GLY A 109 76.485 5.910 -18.649 1.00 0.00 H 654 | ATOM 625 HA3 GLY A 109 78.548 6.985 -20.304 1.00 0.00 H 655 | ATOM 626 HA2 GLY A 109 78.024 5.320 -20.232 1.00 0.00 H 656 | ATOM 627 N LEU A 110 79.571 4.844 -17.978 1.00 26.97 N 657 | ATOM 628 CA LEU A 110 80.714 4.393 -17.186 1.00 27.41 C 658 | ATOM 629 C LEU A 110 80.837 2.877 -17.245 1.00 27.30 C 659 | ATOM 630 O LEU A 110 80.508 2.188 -16.287 1.00 26.74 O 660 | ATOM 631 CB LEU A 110 80.525 4.821 -15.727 1.00 27.79 C 661 | ATOM 632 CG LEU A 110 80.117 6.271 -15.472 1.00 26.68 C 662 | ATOM 633 CD1 LEU A 110 79.750 6.481 -14.003 1.00 32.40 C 663 | ATOM 634 CD2 LEU A 110 81.214 7.229 -15.895 1.00 27.73 C 664 | ATOM 635 H LEU A 110 78.665 4.461 -17.737 1.00 0.00 H 665 | ATOM 636 HA LEU A 110 81.652 4.837 -17.516 1.00 0.00 H 666 | ATOM 637 HB3 LEU A 110 81.413 4.573 -15.148 1.00 0.00 H 667 | ATOM 638 HB2 LEU A 110 79.716 4.233 -15.290 1.00 0.00 H 668 | ATOM 639 HG LEU A 110 79.221 6.495 -16.043 1.00 0.00 H 669 | ATOM 640 HD11 LEU A 110 79.378 7.492 -13.838 1.00 0.00 H 670 | ATOM 641 HD12 LEU A 110 78.967 5.791 -13.685 1.00 0.00 H 671 | ATOM 642 HD13 LEU A 110 80.609 6.327 -13.350 1.00 0.00 H 672 | ATOM 643 HD21 LEU A 110 80.881 7.856 -16.723 1.00 0.00 H 673 | ATOM 644 HD22 LEU A 110 81.510 7.900 -15.086 1.00 0.00 H 674 | ATOM 645 HD23 LEU A 110 82.119 6.717 -16.224 1.00 0.00 H 675 | ATOM 646 N PRO A 111 81.324 2.346 -18.374 1.00 32.96 N 676 | ATOM 647 CA PRO A 111 81.335 0.894 -18.591 1.00 32.44 C 677 | ATOM 648 C PRO A 111 82.217 0.130 -17.602 1.00 32.42 C 678 | ATOM 649 O PRO A 111 82.062 -1.087 -17.444 1.00 35.11 O 679 | ATOM 650 CB PRO A 111 81.870 0.755 -20.027 1.00 35.83 C 680 | ATOM 651 CG PRO A 111 82.622 2.015 -20.280 1.00 36.01 C 681 | ATOM 652 CD PRO A 111 81.917 3.089 -19.500 1.00 32.41 C 682 | ATOM 653 HA PRO A 111 80.322 0.492 -18.529 1.00 0.00 H 683 | ATOM 654 HB3 PRO A 111 81.024 0.696 -20.714 1.00 0.00 H 684 | ATOM 655 HB2 PRO A 111 82.481 -0.134 -20.195 1.00 0.00 H 685 | ATOM 656 HG3 PRO A 111 82.718 2.252 -21.340 1.00 0.00 H 686 | ATOM 657 HG2 PRO A 111 83.632 1.902 -19.883 1.00 0.00 H 687 | ATOM 658 HD2 PRO A 111 82.615 3.873 -19.206 1.00 0.00 H 688 | ATOM 659 HD3 PRO A 111 81.120 3.527 -20.101 1.00 0.00 H 689 | ATOM 660 N ASP A 112 83.124 0.835 -16.933 1.00 27.67 N 690 | ATOM 661 CA ASP A 112 84.014 0.192 -15.974 1.00 30.91 C 691 | ATOM 662 C ASP A 112 83.557 0.349 -14.526 1.00 28.71 C 692 | ATOM 663 O ASP A 112 84.217 -0.144 -13.610 1.00 24.04 O 693 | ATOM 664 CB ASP A 112 85.437 0.731 -16.132 1.00 33.68 C 694 | ATOM 665 CG ASP A 112 85.582 2.162 -15.638 1.00 36.08 C 695 | ATOM 666 OD1 ASP A 112 84.567 2.882 -15.536 1.00 29.32 O 696 | ATOM 667 OD2 ASP A 112 86.725 2.572 -15.350 1.00 46.32 O1- 697 | ATOM 668 H ASP A 112 83.230 1.832 -17.060 1.00 0.00 H 698 | ATOM 669 HA ASP A 112 84.076 -0.869 -16.178 1.00 0.00 H 699 | ATOM 670 HB3 ASP A 112 85.743 0.687 -17.178 1.00 0.00 H 700 | ATOM 671 HB2 ASP A 112 86.119 0.097 -15.563 1.00 0.00 H 701 | ATOM 672 N TYR A 113 82.437 1.034 -14.304 1.00 30.71 N 702 | ATOM 673 CA TYR A 113 81.997 1.281 -12.924 1.00 28.21 C 703 | ATOM 674 C TYR A 113 81.912 0.016 -12.065 1.00 23.51 C 704 | ATOM 675 O TYR A 113 82.441 -0.026 -10.955 1.00 22.49 O 705 | ATOM 676 CB TYR A 113 80.674 2.068 -12.851 1.00 20.50 C 706 | ATOM 677 CG TYR A 113 80.335 2.441 -11.416 1.00 22.36 C 707 | ATOM 678 CD1 TYR A 113 80.917 3.553 -10.818 1.00 20.40 C 708 | ATOM 679 CD2 TYR A 113 79.465 1.668 -10.654 1.00 22.77 C 709 | ATOM 680 CE1 TYR A 113 80.635 3.892 -9.485 1.00 16.51 C 710 | ATOM 681 CE2 TYR A 113 79.179 1.999 -9.325 1.00 21.33 C 711 | ATOM 682 CZ TYR A 113 79.763 3.115 -8.754 1.00 19.35 C 712 | ATOM 683 OH TYR A 113 79.482 3.441 -7.442 1.00 20.88 O 713 | ATOM 684 H TYR A 113 81.904 1.443 -15.061 1.00 0.00 H 714 | ATOM 685 HA TYR A 113 82.767 1.911 -12.474 1.00 0.00 H 715 | ATOM 686 HB3 TYR A 113 79.863 1.487 -13.289 1.00 0.00 H 716 | ATOM 687 HB2 TYR A 113 80.753 2.985 -13.434 1.00 0.00 H 717 | ATOM 688 HD1 TYR A 113 81.600 4.167 -11.385 1.00 0.00 H 718 | ATOM 689 HD2 TYR A 113 79.006 0.793 -11.089 1.00 0.00 H 719 | ATOM 690 HE1 TYR A 113 81.099 4.760 -9.039 1.00 0.00 H 720 | ATOM 691 HE2 TYR A 113 78.503 1.380 -8.753 1.00 0.00 H 721 | ATOM 692 HH TYR A 113 78.804 2.883 -7.056 1.00 0.00 H 722 | ATOM 693 N HIS A 114 81.246 -1.018 -12.569 1.00 22.96 N 723 | ATOM 694 CA HIS A 114 81.047 -2.231 -11.794 1.00 25.04 C 724 | ATOM 695 C HIS A 114 82.267 -3.148 -11.779 1.00 25.76 C 725 | ATOM 696 O HIS A 114 82.314 -4.104 -11.003 1.00 26.74 O 726 | ATOM 697 CB HIS A 114 79.788 -2.954 -12.270 1.00 26.43 C 727 | ATOM 698 CG HIS A 114 78.542 -2.164 -12.031 1.00 26.45 C 728 | ATOM 699 ND1 HIS A 114 77.978 -2.037 -10.781 1.00 26.44 N 729 | ATOM 700 CD2 HIS A 114 77.784 -1.417 -12.867 1.00 24.82 C 730 | ATOM 701 CE1 HIS A 114 76.909 -1.265 -10.859 1.00 26.08 C 731 | ATOM 702 NE2 HIS A 114 76.769 -0.875 -12.114 1.00 24.72 N 732 | ATOM 703 H HIS A 114 80.817 -0.965 -13.482 1.00 0.00 H 733 | ATOM 704 HA HIS A 114 80.869 -1.963 -10.750 1.00 0.00 H 734 | ATOM 705 HB3 HIS A 114 79.678 -3.912 -11.759 1.00 0.00 H 735 | ATOM 706 HB2 HIS A 114 79.861 -3.182 -13.335 1.00 0.00 H 736 | ATOM 707 HD1 HIS A 114 78.325 -2.468 -9.936 1.00 0.00 H 737 | ATOM 708 HD2 HIS A 114 77.883 -1.227 -13.926 1.00 0.00 H 738 | ATOM 709 HE1 HIS A 114 76.265 -0.990 -10.038 1.00 0.00 H 739 | ATOM 710 N LYS A 115 83.251 -2.832 -12.618 1.00 26.08 N 740 | ATOM 711 CA LYS A 115 84.547 -3.511 -12.573 1.00 26.42 C 741 | ATOM 712 C LYS A 115 85.321 -3.011 -11.355 1.00 32.78 C 742 | ATOM 713 O LYS A 115 86.025 -3.765 -10.690 1.00 33.12 O 743 | ATOM 714 CB LYS A 115 85.369 -3.191 -13.827 1.00 30.29 C 744 | ATOM 715 CG LYS A 115 84.618 -3.253 -15.151 1.00 47.18 C 745 | ATOM 716 CD LYS A 115 84.537 -4.666 -15.685 1.00 41.86 C 746 | ATOM 717 CE LYS A 115 83.846 -4.699 -17.037 1.00 33.11 C 747 | ATOM 718 NZ LYS A 115 84.806 -4.604 -18.172 1.00 43.29 N1+ 748 | ATOM 719 H LYS A 115 83.175 -2.022 -13.218 1.00 0.00 H 749 | ATOM 720 HA LYS A 115 84.409 -4.591 -12.511 1.00 0.00 H 750 | ATOM 721 HB3 LYS A 115 86.264 -3.814 -13.862 1.00 0.00 H 751 | ATOM 722 HB2 LYS A 115 85.749 -2.172 -13.751 1.00 0.00 H 752 | ATOM 723 HG3 LYS A 115 85.188 -2.671 -15.875 1.00 0.00 H 753 | ATOM 724 HG2 LYS A 115 83.627 -2.803 -15.097 1.00 0.00 H 754 | ATOM 725 HD3 LYS A 115 83.976 -5.282 -14.981 1.00 0.00 H 755 | ATOM 726 HD2 LYS A 115 85.531 -5.111 -15.751 1.00 0.00 H 756 | ATOM 727 HE3 LYS A 115 83.082 -3.925 -17.122 1.00 0.00 H 757 | ATOM 728 HE2 LYS A 115 83.330 -5.654 -17.147 1.00 0.00 H 758 | ATOM 729 HZ1 LYS A 115 84.302 -4.661 -19.045 1.00 0.00 H 759 | ATOM 730 HZ2 LYS A 115 85.295 -3.721 -18.126 1.00 0.00 H 760 | ATOM 731 HZ3 LYS A 115 85.472 -5.361 -18.119 1.00 0.00 H 761 | ATOM 732 N ILE A 116 85.179 -1.722 -11.067 1.00 23.02 N 762 | ATOM 733 CA ILE A 116 85.965 -1.084 -10.021 1.00 19.48 C 763 | ATOM 734 C ILE A 116 85.250 -1.110 -8.672 1.00 21.94 C 764 | ATOM 735 O ILE A 116 85.862 -1.395 -7.634 1.00 19.69 O 765 | ATOM 736 CB ILE A 116 86.290 0.367 -10.436 1.00 21.87 C 766 | ATOM 737 CG1 ILE A 116 87.179 0.354 -11.678 1.00 29.01 C 767 | ATOM 738 CG2 ILE A 116 86.948 1.129 -9.294 1.00 20.98 C 768 | ATOM 739 CD1 ILE A 116 87.696 1.704 -12.067 1.00 36.43 C 769 | ATOM 740 H ILE A 116 84.589 -1.127 -11.633 1.00 0.00 H 770 | ATOM 741 HA ILE A 116 86.917 -1.604 -9.887 1.00 0.00 H 771 | ATOM 742 HB ILE A 116 85.362 0.881 -10.694 1.00 0.00 H 772 | ATOM 743 HG13 ILE A 116 86.649 -0.074 -12.528 1.00 0.00 H 773 | ATOM 744 HG12 ILE A 116 88.037 -0.298 -11.505 1.00 0.00 H 774 | ATOM 745 HG21 ILE A 116 87.223 2.144 -9.576 1.00 0.00 H 775 | ATOM 746 HG22 ILE A 116 86.293 1.266 -8.436 1.00 0.00 H 776 | ATOM 747 HG23 ILE A 116 87.854 0.630 -8.950 1.00 0.00 H 777 | ATOM 748 HD11 ILE A 116 88.014 1.702 -13.109 1.00 0.00 H 778 | ATOM 749 HD12 ILE A 116 86.937 2.478 -11.966 1.00 0.00 H 779 | ATOM 750 HD13 ILE A 116 88.562 1.992 -11.471 1.00 0.00 H 780 | ATOM 751 N ILE A 117 83.948 -0.835 -8.699 1.00 20.50 N 781 | ATOM 752 CA ILE A 117 83.130 -0.798 -7.485 1.00 18.54 C 782 | ATOM 753 C ILE A 117 82.338 -2.098 -7.365 1.00 20.50 C 783 | ATOM 754 O ILE A 117 81.384 -2.323 -8.097 1.00 23.62 O 784 | ATOM 755 CB ILE A 117 82.164 0.415 -7.509 1.00 21.48 C 785 | ATOM 756 CG1 ILE A 117 82.982 1.704 -7.569 1.00 18.07 C 786 | ATOM 757 CG2 ILE A 117 81.233 0.420 -6.272 1.00 16.74 C 787 | ATOM 758 CD1 ILE A 117 84.004 1.820 -6.406 1.00 17.03 C 788 | ATOM 759 H ILE A 117 83.481 -0.615 -9.571 1.00 0.00 H 789 | ATOM 760 HA ILE A 117 83.750 -0.730 -6.590 1.00 0.00 H 790 | ATOM 761 HB ILE A 117 81.541 0.379 -8.404 1.00 0.00 H 791 | ATOM 762 HG13 ILE A 117 82.318 2.568 -7.543 1.00 0.00 H 792 | ATOM 763 HG12 ILE A 117 83.509 1.775 -8.521 1.00 0.00 H 793 | ATOM 764 HG21 ILE A 117 80.714 1.372 -6.173 1.00 0.00 H 794 | ATOM 765 HG22 ILE A 117 80.458 -0.343 -6.350 1.00 0.00 H 795 | ATOM 766 HG23 ILE A 117 81.780 0.223 -5.352 1.00 0.00 H 796 | ATOM 767 HD11 ILE A 117 84.353 2.847 -6.315 1.00 0.00 H 797 | ATOM 768 HD12 ILE A 117 83.588 1.539 -5.441 1.00 0.00 H 798 | ATOM 769 HD13 ILE A 117 84.891 1.212 -6.578 1.00 0.00 H 799 | ATOM 770 N LYS A 118 82.745 -2.931 -6.420 1.00 22.46 N 800 | ATOM 771 CA LYS A 118 82.202 -4.284 -6.281 1.00 23.40 C 801 | ATOM 772 C LYS A 118 80.952 -4.336 -5.413 1.00 23.80 C 802 | ATOM 773 O LYS A 118 80.155 -5.280 -5.501 1.00 24.28 O 803 | ATOM 774 CB LYS A 118 83.281 -5.213 -5.723 1.00 28.55 C 804 | ATOM 775 CG LYS A 118 84.407 -5.459 -6.719 1.00 27.30 C 805 | ATOM 776 CD LYS A 118 83.806 -5.568 -8.113 1.00 35.92 C 806 | ATOM 777 CE LYS A 118 84.714 -6.287 -9.101 1.00 37.96 C 807 | ATOM 778 NZ LYS A 118 84.056 -6.339 -10.447 1.00 39.39 N1+ 808 | ATOM 779 H LYS A 118 83.535 -2.693 -5.837 1.00 0.00 H 809 | ATOM 780 HA LYS A 118 81.781 -4.615 -7.228 1.00 0.00 H 810 | ATOM 781 HB3 LYS A 118 82.829 -6.181 -5.500 1.00 0.00 H 811 | ATOM 782 HB2 LYS A 118 83.679 -4.842 -4.777 1.00 0.00 H 812 | ATOM 783 HG3 LYS A 118 84.940 -6.372 -6.450 1.00 0.00 H 813 | ATOM 784 HG2 LYS A 118 85.134 -4.646 -6.688 1.00 0.00 H 814 | ATOM 785 HD3 LYS A 118 83.596 -4.578 -8.521 1.00 0.00 H 815 | ATOM 786 HD2 LYS A 118 82.880 -6.145 -8.093 1.00 0.00 H 816 | ATOM 787 HE3 LYS A 118 84.918 -7.305 -8.769 1.00 0.00 H 817 | ATOM 788 HE2 LYS A 118 85.674 -5.778 -9.177 1.00 0.00 H 818 | ATOM 789 HZ1 LYS A 118 84.688 -6.750 -11.119 1.00 0.00 H 819 | ATOM 790 HZ2 LYS A 118 83.213 -6.892 -10.389 1.00 0.00 H 820 | ATOM 791 HZ3 LYS A 118 83.811 -5.400 -10.735 1.00 0.00 H 821 | ATOM 792 N GLN A 119 80.781 -3.318 -4.573 1.00 19.68 N 822 | ATOM 793 CA GLN A 119 79.618 -3.241 -3.705 1.00 16.39 C 823 | ATOM 794 C GLN A 119 78.963 -1.867 -3.808 1.00 20.20 C 824 | ATOM 795 O GLN A 119 79.195 -1.017 -2.953 1.00 18.45 O 825 | ATOM 796 CB GLN A 119 80.025 -3.486 -2.253 1.00 23.37 C 826 | ATOM 797 CG GLN A 119 78.834 -3.623 -1.345 1.00 32.87 C 827 | ATOM 798 CD GLN A 119 79.211 -3.715 0.123 1.00 41.52 C 828 | ATOM 799 OE1 GLN A 119 80.366 -3.990 0.483 1.00 41.97 O 829 | ATOM 800 NE2 GLN A 119 78.232 -3.489 0.979 1.00 32.41 N 830 | ATOM 801 H GLN A 119 81.447 -2.561 -4.530 1.00 0.00 H 831 | ATOM 802 HA GLN A 119 78.859 -3.986 -3.952 1.00 0.00 H 832 | ATOM 803 HB3 GLN A 119 80.705 -2.707 -1.900 1.00 0.00 H 833 | ATOM 804 HB2 GLN A 119 80.601 -4.412 -2.205 1.00 0.00 H 834 | ATOM 805 HG3 GLN A 119 78.269 -4.517 -1.612 1.00 0.00 H 835 | ATOM 806 HG2 GLN A 119 78.142 -2.787 -1.443 1.00 0.00 H 836 | ATOM 807 HE22 GLN A 119 78.413 -3.520 1.972 1.00 0.00 H 837 | ATOM 808 HE21 GLN A 119 77.304 -3.263 0.654 1.00 0.00 H 838 | ATOM 809 N PRO A 120 78.123 -1.658 -4.834 1.00 19.44 N 839 | ATOM 810 CA PRO A 120 77.444 -0.367 -4.978 1.00 17.02 C 840 | ATOM 811 C PRO A 120 76.543 -0.080 -3.770 1.00 20.55 C 841 | ATOM 812 O PRO A 120 76.010 -1.005 -3.150 1.00 19.00 O 842 | ATOM 813 CB PRO A 120 76.596 -0.549 -6.247 1.00 19.10 C 843 | ATOM 814 CG PRO A 120 77.221 -1.699 -6.979 1.00 30.01 C 844 | ATOM 815 CD PRO A 120 77.754 -2.602 -5.906 1.00 25.40 C 845 | ATOM 816 HA PRO A 120 78.187 0.418 -5.125 1.00 0.00 H 846 | ATOM 817 HB3 PRO A 120 76.561 0.354 -6.858 1.00 0.00 H 847 | ATOM 818 HB2 PRO A 120 75.565 -0.811 -6.001 1.00 0.00 H 848 | ATOM 819 HG3 PRO A 120 78.058 -1.325 -7.572 1.00 0.00 H 849 | ATOM 820 HG2 PRO A 120 76.534 -2.201 -7.661 1.00 0.00 H 850 | ATOM 821 HD2 PRO A 120 76.979 -3.275 -5.536 1.00 0.00 H 851 | ATOM 822 HD3 PRO A 120 78.582 -3.194 -6.288 1.00 0.00 H 852 | ATOM 823 N MET A 121 76.381 1.189 -3.422 1.00 16.54 N 853 | ATOM 824 CA MET A 121 75.495 1.548 -2.315 1.00 15.63 C 854 | ATOM 825 C MET A 121 75.031 2.979 -2.563 1.00 17.91 C 855 | ATOM 826 O MET A 121 75.749 3.766 -3.169 1.00 17.84 O 856 | ATOM 827 CB MET A 121 76.214 1.422 -0.957 1.00 15.13 C 857 | ATOM 828 CG MET A 121 75.322 1.590 0.297 1.00 18.18 C 858 | ATOM 829 SD MET A 121 73.737 0.687 0.276 1.00 22.42 S 859 | ATOM 830 CE MET A 121 74.309 -1.008 0.095 1.00 22.57 C 860 | ATOM 831 H MET A 121 76.803 1.947 -3.939 1.00 0.00 H 861 | ATOM 832 HA MET A 121 74.611 0.909 -2.350 1.00 0.00 H 862 | ATOM 833 HB3 MET A 121 77.027 2.147 -0.908 1.00 0.00 H 863 | ATOM 834 HB2 MET A 121 76.704 0.450 -0.891 1.00 0.00 H 864 | ATOM 835 HG3 MET A 121 75.102 2.644 0.459 1.00 0.00 H 865 | ATOM 836 HG2 MET A 121 75.878 1.248 1.168 1.00 0.00 H 866 | ATOM 837 HE1 MET A 121 73.457 -1.687 0.089 1.00 0.00 H 867 | ATOM 838 HE2 MET A 121 74.853 -1.140 -0.837 1.00 0.00 H 868 | ATOM 839 HE3 MET A 121 74.964 -1.279 0.922 1.00 0.00 H 869 | ATOM 840 N ASP A 122 73.822 3.290 -2.115 1.00 17.58 N 870 | ATOM 841 CA ASP A 122 73.236 4.620 -2.319 1.00 17.73 C 871 | ATOM 842 C ASP A 122 72.247 4.910 -1.192 1.00 19.27 C 872 | ATOM 843 O ASP A 122 71.872 4.008 -0.438 1.00 20.75 O 873 | ATOM 844 CB ASP A 122 72.520 4.688 -3.672 1.00 18.64 C 874 | ATOM 845 CG ASP A 122 71.301 3.772 -3.723 1.00 25.13 C 875 | ATOM 846 OD1 ASP A 122 71.483 2.561 -3.932 1.00 21.45 O 876 | ATOM 847 OD2 ASP A 122 70.165 4.248 -3.510 1.00 20.92 O1- 877 | ATOM 848 H ASP A 122 73.256 2.614 -1.621 1.00 0.00 H 878 | ATOM 849 HA ASP A 122 74.009 5.387 -2.289 1.00 0.00 H 879 | ATOM 850 HB3 ASP A 122 73.193 4.430 -4.489 1.00 0.00 H 880 | ATOM 851 HB2 ASP A 122 72.203 5.704 -3.901 1.00 0.00 H 881 | ATOM 852 N AMET A 123 71.816 6.160 -1.059 0.58 16.98 N 882 | ATOM 853 N BMET A 123 71.833 6.169 -1.075 0.42 17.01 N 883 | ATOM 854 CA AMET A 123 70.932 6.498 0.057 0.58 19.95 C 884 | ATOM 855 CA BMET A 123 70.928 6.574 -0.003 0.42 20.03 C 885 | ATOM 856 C AMET A 123 69.497 6.008 -0.116 0.58 20.68 C 886 | ATOM 857 C BMET A 123 69.556 5.920 -0.125 0.42 20.68 C 887 | ATOM 858 O AMET A 123 68.774 5.857 0.869 0.58 20.76 O 888 | ATOM 859 O BMET A 123 68.934 5.569 0.879 0.42 20.93 O 889 | ATOM 860 CB AMET A 123 70.944 7.998 0.342 0.58 19.92 C 890 | ATOM 861 CB BMET A 123 70.760 8.095 0.012 0.42 19.47 C 891 | ATOM 862 CG AMET A 123 72.277 8.498 0.857 0.58 16.93 C 892 | ATOM 863 CG BMET A 123 72.051 8.880 0.186 0.42 19.74 C 893 | ATOM 864 SD AMET A 123 72.115 10.086 1.691 0.58 21.45 S 894 | ATOM 865 SD BMET A 123 71.699 10.616 0.567 0.42 22.39 S 895 | ATOM 866 CE AMET A 123 71.176 11.015 0.483 0.58 20.94 C 896 | ATOM 867 CE BMET A 123 70.889 10.439 2.149 0.42 28.45 C 897 | ATOM 868 H AMET A 123 72.088 6.895 -1.701 0.58 0.00 H 898 | ATOM 869 H BMET A 123 72.145 6.867 -1.735 0.42 0.00 H 899 | ATOM 870 HA AMET A 123 71.305 6.013 0.961 0.58 0.00 H 900 | ATOM 871 HA BMET A 123 71.367 6.270 0.947 0.42 0.00 H 901 | ATOM 872 HB3AMET A 123 70.173 8.238 1.076 0.58 0.00 H 902 | ATOM 873 HB3BMET A 123 70.060 8.373 0.800 0.42 0.00 H 903 | ATOM 874 HB2AMET A 123 70.672 8.531 -0.570 0.58 0.00 H 904 | ATOM 875 HB2BMET A 123 70.266 8.412 -0.906 0.42 0.00 H 905 | ATOM 876 HG3AMET A 123 72.937 8.653 0.008 0.58 0.00 H 906 | ATOM 877 HG3BMET A 123 72.638 8.821 -0.731 0.42 0.00 H 907 | ATOM 878 HG2AMET A 123 72.743 7.786 1.539 0.58 0.00 H 908 | ATOM 879 HG2BMET A 123 72.636 8.442 0.995 0.42 0.00 H 909 | ATOM 880 HE1AMET A 123 71.147 12.056 0.794 0.58 0.00 H 910 | ATOM 881 HE1BMET A 123 70.606 11.422 2.525 0.42 0.00 H 911 | ATOM 882 HE2AMET A 123 71.648 10.963 -0.498 0.58 0.00 H 912 | ATOM 883 HE2BMET A 123 69.997 9.824 2.034 0.42 0.00 H 913 | ATOM 884 HE3AMET A 123 70.154 10.651 0.404 0.58 0.00 H 914 | ATOM 885 HE3BMET A 123 71.569 9.963 2.855 0.42 0.00 H 915 | ATOM 886 N GLY A 124 69.081 5.775 -1.358 1.00 19.62 N 916 | ATOM 887 CA GLY A 124 67.768 5.198 -1.605 1.00 24.80 C 917 | ATOM 888 C GLY A 124 67.695 3.803 -1.012 1.00 30.54 C 918 | ATOM 889 O GLY A 124 66.750 3.457 -0.296 1.00 24.95 O 919 | ATOM 890 H GLY A 124 69.710 5.869 -2.145 1.00 0.00 H 920 | ATOM 891 HA3 GLY A 124 67.599 5.132 -2.679 1.00 0.00 H 921 | ATOM 892 HA2 GLY A 124 66.978 5.826 -1.191 1.00 0.00 H 922 | ATOM 893 N THR A 125 68.722 3.005 -1.290 1.00 23.43 N 923 | ATOM 894 CA THR A 125 68.832 1.675 -0.709 1.00 23.95 C 924 | ATOM 895 C THR A 125 68.916 1.693 0.831 1.00 29.14 C 925 | ATOM 896 O THR A 125 68.267 0.893 1.506 1.00 26.42 O 926 | ATOM 897 CB THR A 125 70.049 0.930 -1.277 1.00 23.64 C 927 | ATOM 898 OG1 THR A 125 69.866 0.740 -2.684 1.00 24.18 O 928 | ATOM 899 CG2 THR A 125 70.209 -0.422 -0.598 1.00 23.64 C 929 | ATOM 900 H THR A 125 69.464 3.319 -1.906 1.00 0.00 H 930 | ATOM 901 HA THR A 125 67.931 1.120 -0.975 1.00 0.00 H 931 | ATOM 902 HB THR A 125 70.959 1.516 -1.140 1.00 0.00 H 932 | ATOM 903 HG1 THR A 125 70.275 1.484 -3.149 1.00 0.00 H 933 | ATOM 904 HG21 THR A 125 70.930 -1.035 -1.140 1.00 0.00 H 934 | ATOM 905 HG22 THR A 125 70.596 -0.339 0.418 1.00 0.00 H 935 | ATOM 906 HG23 THR A 125 69.272 -0.978 -0.565 1.00 0.00 H 936 | ATOM 907 N ILE A 126 69.708 2.600 1.390 1.00 21.56 N 937 | ATOM 908 CA ILE A 126 69.833 2.673 2.841 1.00 22.13 C 938 | ATOM 909 C ILE A 126 68.485 3.060 3.459 1.00 20.66 C 939 | ATOM 910 O ILE A 126 68.045 2.465 4.446 1.00 25.13 O 940 | ATOM 911 CB ILE A 126 70.949 3.660 3.273 1.00 20.45 C 941 | ATOM 912 CG1 ILE A 126 72.304 3.178 2.753 1.00 19.75 C 942 | ATOM 913 CG2 ILE A 126 70.996 3.795 4.817 1.00 18.32 C 943 | ATOM 914 CD1 ILE A 126 73.429 4.211 2.877 1.00 20.10 C 944 | ATOM 915 H ILE A 126 70.253 3.243 0.831 1.00 0.00 H 945 | ATOM 916 HA ILE A 126 70.098 1.681 3.213 1.00 0.00 H 946 | ATOM 917 HB ILE A 126 70.744 4.638 2.839 1.00 0.00 H 947 | ATOM 918 HG13 ILE A 126 72.246 2.863 1.715 1.00 0.00 H 948 | ATOM 919 HG12 ILE A 126 72.574 2.278 3.303 1.00 0.00 H 949 | ATOM 920 HG21 ILE A 126 71.854 4.383 5.139 1.00 0.00 H 950 | ATOM 921 HG22 ILE A 126 70.123 4.309 5.207 1.00 0.00 H 951 | ATOM 922 HG23 ILE A 126 71.064 2.828 5.312 1.00 0.00 H 952 | ATOM 923 HD11 ILE A 126 74.255 3.973 2.208 1.00 0.00 H 953 | ATOM 924 HD12 ILE A 126 73.084 5.214 2.626 1.00 0.00 H 954 | ATOM 925 HD13 ILE A 126 73.825 4.239 3.891 1.00 0.00 H 955 | ATOM 926 N LYS A 127 67.825 4.041 2.852 1.00 23.12 N 956 | ATOM 927 CA LYS A 127 66.534 4.515 3.342 1.00 25.92 C 957 | ATOM 928 C LYS A 127 65.490 3.394 3.332 1.00 28.54 C 958 | ATOM 929 O LYS A 127 64.750 3.201 4.303 1.00 30.31 O 959 | ATOM 930 CB LYS A 127 66.069 5.704 2.502 1.00 26.11 C 960 | ATOM 931 CG LYS A 127 64.765 6.343 2.965 1.00 30.43 C 961 | ATOM 932 CD LYS A 127 64.524 7.644 2.212 1.00 36.67 C 962 | ATOM 933 CE LYS A 127 63.040 7.962 2.141 1.00 55.15 C 963 | ATOM 934 NZ LYS A 127 62.768 9.386 2.471 1.00 50.15 N1+ 964 | ATOM 935 H LYS A 127 68.211 4.506 2.039 1.00 0.00 H 965 | ATOM 936 HA LYS A 127 66.665 4.851 4.373 1.00 0.00 H 966 | ATOM 937 HB3 LYS A 127 65.985 5.418 1.452 1.00 0.00 H 967 | ATOM 938 HB2 LYS A 127 66.845 6.469 2.545 1.00 0.00 H 968 | ATOM 939 HG3 LYS A 127 64.777 6.523 4.041 1.00 0.00 H 969 | ATOM 940 HG2 LYS A 127 63.950 5.646 2.770 1.00 0.00 H 970 | ATOM 941 HD3 LYS A 127 64.929 7.591 1.200 1.00 0.00 H 971 | ATOM 942 HD2 LYS A 127 65.072 8.445 2.711 1.00 0.00 H 972 | ATOM 943 HE3 LYS A 127 62.521 7.456 2.940 1.00 0.00 H 973 | ATOM 944 HE2 LYS A 127 62.593 7.665 1.192 1.00 0.00 H 974 | ATOM 945 HZ1 LYS A 127 61.770 9.544 2.464 1.00 0.00 H 975 | ATOM 946 HZ2 LYS A 127 63.135 9.593 3.388 1.00 0.00 H 976 | ATOM 947 HZ3 LYS A 127 63.211 9.982 1.786 1.00 0.00 H 977 | ATOM 948 N ARG A 128 65.455 2.642 2.245 1.00 27.09 N 978 | ATOM 949 CA ARG A 128 64.549 1.507 2.120 1.00 32.69 C 979 | ATOM 950 C ARG A 128 64.824 0.473 3.204 1.00 35.12 C 980 | ATOM 951 O ARG A 128 63.898 -0.040 3.839 1.00 40.14 O 981 | ATOM 952 CB ARG A 128 64.694 0.884 0.729 1.00 34.07 C 982 | ATOM 953 CG ARG A 128 63.671 -0.170 0.380 1.00 38.20 C 983 | ATOM 954 CD ARG A 128 63.734 -0.493 -1.117 1.00 57.55 C 984 | ATOM 955 NE ARG A 128 65.018 -1.073 -1.515 1.00 54.56 N 985 | ATOM 956 CZ ARG A 128 65.939 -0.449 -2.248 1.00 50.09 C 986 | ATOM 957 NH1 ARG A 128 65.729 0.790 -2.678 1.00 50.50 N 987 | ATOM 958 NH2 ARG A 128 67.073 -1.068 -2.557 1.00 46.36 N1+ 988 | ATOM 959 H ARG A 128 66.069 2.837 1.464 1.00 0.00 H 989 | ATOM 960 HA ARG A 128 63.526 1.872 2.240 1.00 0.00 H 990 | ATOM 961 HB3 ARG A 128 65.701 0.482 0.605 1.00 0.00 H 991 | ATOM 962 HB2 ARG A 128 64.607 1.689 -0.002 1.00 0.00 H 992 | ATOM 963 HG3 ARG A 128 62.699 0.291 0.564 1.00 0.00 H 993 | ATOM 964 HG2 ARG A 128 63.711 -1.066 0.999 1.00 0.00 H 994 | ATOM 965 HD3 ARG A 128 63.335 0.288 -1.764 1.00 0.00 H 995 | ATOM 966 HD2 ARG A 128 63.053 -1.333 -1.257 1.00 0.00 H 996 | ATOM 967 HE ARG A 128 65.206 -2.009 -1.187 1.00 0.00 H 997 | ATOM 968 HH12 ARG A 128 66.426 1.267 -3.233 1.00 0.00 H 998 | ATOM 969 HH11 ARG A 128 64.875 1.272 -2.437 1.00 0.00 H 999 | ATOM 970 HH22 ARG A 128 67.798 -0.585 -3.073 1.00 0.00 H 1000 | ATOM 971 HH21 ARG A 128 67.235 -2.020 -2.263 1.00 0.00 H 1001 | ATOM 972 N ARG A 129 66.100 0.171 3.424 1.00 28.11 N 1002 | ATOM 973 CA ARG A 129 66.490 -0.753 4.483 1.00 24.36 C 1003 | ATOM 974 C ARG A 129 66.075 -0.269 5.871 1.00 32.60 C 1004 | ATOM 975 O ARG A 129 65.647 -1.061 6.714 1.00 32.57 O 1005 | ATOM 976 CB ARG A 129 67.996 -1.030 4.429 1.00 23.66 C 1006 | ATOM 977 CG ARG A 129 68.389 -1.769 3.163 1.00 27.11 C 1007 | ATOM 978 CD ARG A 129 69.881 -2.017 3.072 1.00 27.57 C 1008 | ATOM 979 NE ARG A 129 70.181 -2.899 1.947 1.00 25.87 N 1009 | ATOM 980 CZ ARG A 129 71.391 -3.362 1.660 1.00 29.18 C 1010 | ATOM 981 NH1 ARG A 129 72.436 -3.024 2.403 1.00 25.14 N 1011 | ATOM 982 NH2 ARG A 129 71.551 -4.170 0.623 1.00 39.61 N1+ 1012 | ATOM 983 H ARG A 129 66.839 0.608 2.888 1.00 0.00 H 1013 | ATOM 984 HA ARG A 129 65.969 -1.696 4.303 1.00 0.00 H 1014 | ATOM 985 HB3 ARG A 129 68.368 -1.557 5.301 1.00 0.00 H 1015 | ATOM 986 HB2 ARG A 129 68.529 -0.080 4.450 1.00 0.00 H 1016 | ATOM 987 HG3 ARG A 129 68.033 -1.277 2.268 1.00 0.00 H 1017 | ATOM 988 HG2 ARG A 129 67.880 -2.734 3.150 1.00 0.00 H 1018 | ATOM 989 HD3 ARG A 129 70.268 -2.430 4.003 1.00 0.00 H 1019 | ATOM 990 HD2 ARG A 129 70.400 -1.072 2.903 1.00 0.00 H 1020 | ATOM 991 HE ARG A 129 69.400 -3.171 1.368 1.00 0.00 H 1021 | ATOM 992 HH12 ARG A 129 73.357 -3.383 2.196 1.00 0.00 H 1022 | ATOM 993 HH11 ARG A 129 72.351 -2.355 3.160 1.00 0.00 H 1023 | ATOM 994 HH22 ARG A 129 72.464 -4.538 0.398 1.00 0.00 H 1024 | ATOM 995 HH21 ARG A 129 70.761 -4.436 0.053 1.00 0.00 H 1025 | ATOM 996 N LEU A 130 66.205 1.028 6.115 1.00 29.75 N 1026 | ATOM 997 CA LEU A 130 65.788 1.580 7.397 1.00 27.34 C 1027 | ATOM 998 C LEU A 130 64.273 1.486 7.539 1.00 29.62 C 1028 | ATOM 999 O LEU A 130 63.766 1.098 8.590 1.00 38.11 O 1029 | ATOM 1000 CB LEU A 130 66.263 3.024 7.548 1.00 26.83 C 1030 | ATOM 1001 CG LEU A 130 67.757 3.208 7.835 1.00 23.40 C 1031 | ATOM 1002 CD1 LEU A 130 68.187 4.642 7.502 1.00 25.99 C 1032 | ATOM 1003 CD2 LEU A 130 68.118 2.841 9.276 1.00 24.38 C 1033 | ATOM 1004 H LEU A 130 66.589 1.660 5.423 1.00 0.00 H 1034 | ATOM 1005 HA LEU A 130 66.230 0.986 8.199 1.00 0.00 H 1035 | ATOM 1006 HB3 LEU A 130 65.703 3.522 8.342 1.00 0.00 H 1036 | ATOM 1007 HB2 LEU A 130 66.004 3.567 6.638 1.00 0.00 H 1037 | ATOM 1008 HG LEU A 130 68.303 2.563 7.160 1.00 0.00 H 1038 | ATOM 1009 HD11 LEU A 130 69.079 4.949 8.050 1.00 0.00 H 1039 | ATOM 1010 HD12 LEU A 130 68.398 4.745 6.440 1.00 0.00 H 1040 | ATOM 1011 HD13 LEU A 130 67.395 5.355 7.729 1.00 0.00 H 1041 | ATOM 1012 HD21 LEU A 130 68.996 2.198 9.305 1.00 0.00 H 1042 | ATOM 1013 HD22 LEU A 130 68.353 3.721 9.876 1.00 0.00 H 1043 | ATOM 1014 HD23 LEU A 130 67.311 2.320 9.792 1.00 0.00 H 1044 | ATOM 1015 N GLU A 131 63.561 1.823 6.472 1.00 30.21 N 1045 | ATOM 1016 CA GLU A 131 62.100 1.758 6.474 1.00 38.33 C 1046 | ATOM 1017 C GLU A 131 61.567 0.338 6.653 1.00 42.85 C 1047 | ATOM 1018 O GLU A 131 60.478 0.147 7.193 1.00 39.52 O 1048 | ATOM 1019 CB GLU A 131 61.534 2.345 5.184 1.00 34.60 C 1049 | ATOM 1020 CG GLU A 131 61.755 3.839 5.022 1.00 38.98 C 1050 | ATOM 1021 CD GLU A 131 61.405 4.330 3.626 1.00 40.93 C 1051 | ATOM 1022 OE1 GLU A 131 61.192 3.485 2.728 1.00 46.17 O 1052 | ATOM 1023 OE2 GLU A 131 61.345 5.560 3.425 1.00 40.82 O1- 1053 | ATOM 1024 H GLU A 131 64.011 2.152 5.626 1.00 0.00 H 1054 | ATOM 1025 HA GLU A 131 61.729 2.353 7.311 1.00 0.00 H 1055 | ATOM 1026 HB3 GLU A 131 60.463 2.142 5.117 1.00 0.00 H 1056 | ATOM 1027 HB2 GLU A 131 61.990 1.806 4.352 1.00 0.00 H 1057 | ATOM 1028 HG3 GLU A 131 62.768 4.146 5.266 1.00 0.00 H 1058 | ATOM 1029 HG2 GLU A 131 61.116 4.367 5.729 1.00 0.00 H 1059 | ATOM 1030 N ASN A 132 62.326 -0.654 6.195 1.00 32.44 N 1060 | ATOM 1031 CA ASN A 132 61.872 -2.042 6.239 1.00 33.16 C 1061 | ATOM 1032 C ASN A 132 62.525 -2.887 7.330 1.00 41.24 C 1062 | ATOM 1033 O ASN A 132 62.480 -4.118 7.283 1.00 38.15 O 1063 | ATOM 1034 CB ASN A 132 62.057 -2.709 4.877 1.00 35.69 C 1064 | ATOM 1035 CG ASN A 132 61.085 -2.184 3.836 1.00 46.12 C 1065 | ATOM 1036 OD1 ASN A 132 59.896 -2.020 4.108 1.00 58.00 O 1066 | ATOM 1037 ND2 ASN A 132 61.589 -1.916 2.637 1.00 48.33 N 1067 | ATOM 1038 H ASN A 132 63.202 -0.460 5.728 1.00 0.00 H 1068 | ATOM 1039 HA ASN A 132 60.807 -2.091 6.472 1.00 0.00 H 1069 | ATOM 1040 HB3 ASN A 132 61.839 -3.776 4.927 1.00 0.00 H 1070 | ATOM 1041 HB2 ASN A 132 63.092 -2.625 4.541 1.00 0.00 H 1071 | ATOM 1042 HD22 ASN A 132 60.989 -1.552 1.911 1.00 0.00 H 1072 | ATOM 1043 HD21 ASN A 132 62.572 -2.052 2.455 1.00 0.00 H 1073 | ATOM 1044 N ASN A 133 63.135 -2.222 8.305 1.00 39.79 N 1074 | ATOM 1045 CA ASN A 133 63.759 -2.906 9.435 1.00 40.51 C 1075 | ATOM 1046 C ASN A 133 64.763 -3.967 9.009 1.00 41.84 C 1076 | ATOM 1047 O ASN A 133 64.837 -5.040 9.607 1.00 38.43 O 1077 | ATOM 1048 CB ASN A 133 62.694 -3.533 10.336 1.00 45.49 C 1078 | ATOM 1049 CG ASN A 133 61.603 -2.559 10.701 1.00 52.82 C 1079 | ATOM 1050 OD1 ASN A 133 61.823 -1.625 11.473 1.00 60.19 O 1080 | ATOM 1051 ND2 ASN A 133 60.412 -2.765 10.143 1.00 53.86 N 1081 | ATOM 1052 H ASN A 133 63.159 -1.211 8.303 1.00 0.00 H 1082 | ATOM 1053 HA ASN A 133 64.333 -2.180 10.014 1.00 0.00 H 1083 | ATOM 1054 HB3 ASN A 133 63.148 -3.882 11.265 1.00 0.00 H 1084 | ATOM 1055 HB2 ASN A 133 62.245 -4.414 9.874 1.00 0.00 H 1085 | ATOM 1056 HD22 ASN A 133 59.645 -2.140 10.344 1.00 0.00 H 1086 | ATOM 1057 HD21 ASN A 133 60.270 -3.538 9.509 1.00 0.00 H 1087 | ATOM 1058 N TYR A 134 65.531 -3.657 7.969 1.00 36.99 N 1088 | ATOM 1059 CA TYR A 134 66.538 -4.569 7.442 1.00 31.66 C 1089 | ATOM 1060 C TYR A 134 67.733 -4.732 8.386 1.00 33.88 C 1090 | ATOM 1061 O TYR A 134 68.273 -5.835 8.543 1.00 34.46 O 1091 | ATOM 1062 CB TYR A 134 67.010 -4.069 6.068 1.00 37.02 C 1092 | ATOM 1063 CG TYR A 134 68.130 -4.886 5.463 1.00 35.36 C 1093 | ATOM 1064 CD1 TYR A 134 67.856 -6.038 4.733 1.00 47.37 C 1094 | ATOM 1065 CD2 TYR A 134 69.459 -4.511 5.624 1.00 34.08 C 1095 | ATOM 1066 CE1 TYR A 134 68.872 -6.793 4.183 1.00 50.54 C 1096 | ATOM 1067 CE2 TYR A 134 70.485 -5.262 5.074 1.00 40.24 C 1097 | ATOM 1068 CZ TYR A 134 70.184 -6.401 4.355 1.00 43.44 C 1098 | ATOM 1069 OH TYR A 134 71.194 -7.160 3.804 1.00 45.70 O 1099 | ATOM 1070 H TYR A 134 65.433 -2.759 7.512 1.00 0.00 H 1100 | ATOM 1071 HA TYR A 134 66.079 -5.550 7.305 1.00 0.00 H 1101 | ATOM 1072 HB3 TYR A 134 67.350 -3.053 6.206 1.00 0.00 H 1102 | ATOM 1073 HB2 TYR A 134 66.174 -4.027 5.369 1.00 0.00 H 1103 | ATOM 1074 HD1 TYR A 134 66.832 -6.354 4.597 1.00 0.00 H 1104 | ATOM 1075 HD2 TYR A 134 69.701 -3.624 6.190 1.00 0.00 H 1105 | ATOM 1076 HE1 TYR A 134 68.639 -7.687 3.623 1.00 0.00 H 1106 | ATOM 1077 HE2 TYR A 134 71.511 -4.952 5.213 1.00 0.00 H 1107 | ATOM 1078 HH TYR A 134 72.069 -6.808 3.987 1.00 0.00 H 1108 | ATOM 1079 N TYR A 135 68.144 -3.638 9.021 1.00 28.74 N 1109 | ATOM 1080 CA TYR A 135 69.362 -3.644 9.822 1.00 27.91 C 1110 | ATOM 1081 C TYR A 135 69.175 -4.256 11.208 1.00 39.70 C 1111 | ATOM 1082 O TYR A 135 68.137 -4.074 11.840 1.00 37.19 O 1112 | ATOM 1083 CB TYR A 135 69.906 -2.226 9.982 1.00 26.63 C 1113 | ATOM 1084 CG TYR A 135 70.324 -1.575 8.692 1.00 31.48 C 1114 | ATOM 1085 CD1 TYR A 135 71.372 -2.094 7.939 1.00 30.79 C 1115 | ATOM 1086 CD2 TYR A 135 69.697 -0.418 8.241 1.00 30.77 C 1116 | ATOM 1087 CE1 TYR A 135 71.767 -1.489 6.758 1.00 30.72 C 1117 | ATOM 1088 CE2 TYR A 135 70.090 0.197 7.066 1.00 26.15 C 1118 | ATOM 1089 CZ TYR A 135 71.128 -0.343 6.333 1.00 28.73 C 1119 | ATOM 1090 OH TYR A 135 71.517 0.261 5.165 1.00 24.96 O 1120 | ATOM 1091 H TYR A 135 67.662 -2.759 8.908 1.00 0.00 H 1121 | ATOM 1092 HA TYR A 135 70.121 -4.232 9.299 1.00 0.00 H 1122 | ATOM 1093 HB3 TYR A 135 70.778 -2.225 10.639 1.00 0.00 H 1123 | ATOM 1094 HB2 TYR A 135 69.159 -1.596 10.461 1.00 0.00 H 1124 | ATOM 1095 HD1 TYR A 135 71.886 -2.984 8.273 1.00 0.00 H 1125 | ATOM 1096 HD2 TYR A 135 68.877 0.000 8.805 1.00 0.00 H 1126 | ATOM 1097 HE1 TYR A 135 72.581 -1.923 6.199 1.00 0.00 H 1127 | ATOM 1098 HE2 TYR A 135 69.602 1.080 6.701 1.00 0.00 H 1128 | ATOM 1099 HH TYR A 135 72.288 -0.173 4.768 1.00 0.00 H 1129 | ATOM 1100 N TRP A 136 70.205 -4.951 11.686 1.00 34.10 N 1130 | ATOM 1101 CA TRP A 136 70.174 -5.574 13.010 1.00 38.42 C 1131 | ATOM 1102 C TRP A 136 71.000 -4.784 14.033 1.00 52.27 C 1132 | ATOM 1103 O TRP A 136 70.857 -4.974 15.239 1.00 44.72 O 1133 | ATOM 1104 CB TRP A 136 70.664 -7.025 12.925 1.00 45.20 C 1134 | ATOM 1105 CG TRP A 136 70.365 -7.847 14.150 1.00 71.55 C 1135 | ATOM 1106 CD1 TRP A 136 69.242 -8.591 14.387 1.00 71.56 C 1136 | ATOM 1107 CD2 TRP A 136 71.205 -8.013 15.302 1.00 75.01 C 1137 | ATOM 1108 NE1 TRP A 136 69.330 -9.206 15.615 1.00 72.94 N 1138 | ATOM 1109 CE2 TRP A 136 70.524 -8.868 16.196 1.00 75.15 C 1139 | ATOM 1110 CE3 TRP A 136 72.465 -7.522 15.664 1.00 70.63 C 1140 | ATOM 1111 CZ2 TRP A 136 71.062 -9.242 17.429 1.00 72.95 C 1141 | ATOM 1112 CZ3 TRP A 136 72.997 -7.894 16.890 1.00 68.91 C 1142 | ATOM 1113 CH2 TRP A 136 72.296 -8.746 17.757 1.00 65.38 C 1143 | ATOM 1114 H TRP A 136 71.046 -5.084 11.134 1.00 0.00 H 1144 | ATOM 1115 HA TRP A 136 69.157 -5.596 13.358 1.00 0.00 H 1145 | ATOM 1116 HB3 TRP A 136 71.733 -7.062 12.713 1.00 0.00 H 1146 | ATOM 1117 HB2 TRP A 136 70.176 -7.521 12.085 1.00 0.00 H 1147 | ATOM 1118 HD1 TRP A 136 68.412 -8.670 13.700 1.00 0.00 H 1148 | ATOM 1119 HE1 TRP A 136 68.616 -9.810 15.997 1.00 0.00 H 1149 | ATOM 1120 HE3 TRP A 136 73.015 -6.876 14.996 1.00 0.00 H 1150 | ATOM 1121 HZ2 TRP A 136 70.526 -9.898 18.100 1.00 0.00 H 1151 | ATOM 1122 HZ3 TRP A 136 73.970 -7.525 17.179 1.00 0.00 H 1152 | ATOM 1123 HH2 TRP A 136 72.739 -9.018 18.704 1.00 0.00 H 1153 | ATOM 1124 N ALA A 137 71.866 -3.900 13.548 1.00 36.60 N 1154 | ATOM 1125 CA ALA A 137 72.684 -3.065 14.422 1.00 34.05 C 1155 | ATOM 1126 C ALA A 137 72.988 -1.738 13.736 1.00 33.25 C 1156 | ATOM 1127 O ALA A 137 73.075 -1.680 12.515 1.00 31.44 O 1157 | ATOM 1128 CB ALA A 137 73.975 -3.778 14.783 1.00 38.84 C 1158 | ATOM 1129 H ALA A 137 71.971 -3.765 12.552 1.00 0.00 H 1159 | ATOM 1130 HA ALA A 137 72.167 -2.925 15.343 1.00 0.00 H 1160 | ATOM 1131 HB1 ALA A 137 74.614 -3.150 15.406 1.00 0.00 H 1161 | ATOM 1132 HB2 ALA A 137 73.778 -4.689 15.346 1.00 0.00 H 1162 | ATOM 1133 HB3 ALA A 137 74.545 -4.053 13.895 1.00 0.00 H 1163 | ATOM 1134 N ALA A 138 73.164 -0.681 14.522 1.00 38.27 N 1164 | ATOM 1135 CA ALA A 138 73.443 0.636 13.953 1.00 38.68 C 1165 | ATOM 1136 C ALA A 138 74.719 0.621 13.114 1.00 33.24 C 1166 | ATOM 1137 O ALA A 138 74.763 1.212 12.030 1.00 27.71 O 1167 | ATOM 1138 CB ALA A 138 73.527 1.692 15.041 1.00 36.00 C 1168 | ATOM 1139 H ALA A 138 73.066 -0.757 15.529 1.00 0.00 H 1169 | ATOM 1140 HA ALA A 138 72.623 0.902 13.288 1.00 0.00 H 1170 | ATOM 1141 HB1 ALA A 138 73.811 2.672 14.659 1.00 0.00 H 1171 | ATOM 1142 HB2 ALA A 138 72.544 1.760 15.492 1.00 0.00 H 1172 | ATOM 1143 HB3 ALA A 138 74.240 1.417 15.819 1.00 0.00 H 1173 | ATOM 1144 N SER A 139 75.742 -0.076 13.597 1.00 29.43 N 1174 | ATOM 1145 CA SER A 139 77.007 -0.157 12.869 1.00 31.04 C 1175 | ATOM 1146 C SER A 139 76.828 -0.685 11.440 1.00 33.09 C 1176 | ATOM 1147 O SER A 139 77.573 -0.308 10.540 1.00 27.81 O 1177 | ATOM 1148 CB SER A 139 78.033 -1.004 13.637 1.00 32.11 C 1178 | ATOM 1149 OG SER A 139 77.571 -2.333 13.813 1.00 38.22 O 1179 | ATOM 1150 H SER A 139 75.670 -0.577 14.471 1.00 0.00 H 1180 | ATOM 1151 HA SER A 139 77.408 0.855 12.798 1.00 0.00 H 1181 | ATOM 1152 HB3 SER A 139 78.227 -0.566 14.617 1.00 0.00 H 1182 | ATOM 1153 HB2 SER A 139 78.987 -1.027 13.108 1.00 0.00 H 1183 | ATOM 1154 HG SER A 139 78.237 -2.830 14.295 1.00 0.00 H 1184 | ATOM 1155 N GLU A 140 75.838 -1.547 11.227 1.00 28.56 N 1185 | ATOM 1156 CA GLU A 140 75.586 -2.088 9.900 1.00 31.00 C 1186 | ATOM 1157 C GLU A 140 75.132 -1.007 8.912 1.00 23.29 C 1187 | ATOM 1158 O GLU A 140 75.569 -0.962 7.757 1.00 27.69 O 1188 | ATOM 1159 CB GLU A 140 74.532 -3.194 9.964 1.00 35.56 C 1189 | ATOM 1160 CG GLU A 140 75.007 -4.464 10.633 1.00 46.03 C 1190 | ATOM 1161 CD GLU A 140 73.894 -5.478 10.817 1.00 49.51 C 1191 | ATOM 1162 OE1 GLU A 140 72.793 -5.264 10.253 1.00 35.09 O 1192 | ATOM 1163 OE2 GLU A 140 74.130 -6.488 11.523 1.00 46.91 O1- 1193 | ATOM 1164 H GLU A 140 75.225 -1.836 11.977 1.00 0.00 H 1194 | ATOM 1165 HA GLU A 140 76.511 -2.519 9.511 1.00 0.00 H 1195 | ATOM 1166 HB3 GLU A 140 74.231 -3.447 8.945 1.00 0.00 H 1196 | ATOM 1167 HB2 GLU A 140 73.627 -2.821 10.438 1.00 0.00 H 1197 | ATOM 1168 HG3 GLU A 140 75.423 -4.240 11.615 1.00 0.00 H 1198 | ATOM 1169 HG2 GLU A 140 75.806 -4.922 10.049 1.00 0.00 H 1199 | ATOM 1170 N CYS A 141 74.221 -0.163 9.369 1.00 22.74 N 1200 | ATOM 1171 CA CYS A 141 73.721 0.949 8.575 1.00 23.06 C 1201 | ATOM 1172 C CYS A 141 74.848 1.951 8.346 1.00 20.08 C 1202 | ATOM 1173 O CYS A 141 75.036 2.462 7.233 1.00 21.30 O 1203 | ATOM 1174 CB CYS A 141 72.557 1.617 9.316 1.00 26.86 C 1204 | ATOM 1175 SG CYS A 141 72.001 3.184 8.606 1.00 25.17 S 1205 | ATOM 1176 H CYS A 141 73.888 -0.241 10.320 1.00 0.00 H 1206 | ATOM 1177 HA CYS A 141 73.381 0.593 7.603 1.00 0.00 H 1207 | ATOM 1178 HB3 CYS A 141 72.844 1.821 10.347 1.00 0.00 H 1208 | ATOM 1179 HB2 CYS A 141 71.710 0.939 9.379 1.00 0.00 H 1209 | ATOM 1180 HG CYS A 141 71.025 3.401 9.492 1.00 0.00 H 1210 | ATOM 1181 N MET A 142 75.617 2.215 9.396 1.00 20.26 N 1211 | ATOM 1182 CA MET A 142 76.756 3.125 9.278 1.00 21.36 C 1212 | ATOM 1183 C MET A 142 77.757 2.655 8.231 1.00 21.36 C 1213 | ATOM 1184 O MET A 142 78.316 3.471 7.482 1.00 19.10 O 1214 | ATOM 1185 CB MET A 142 77.444 3.311 10.628 1.00 19.07 C 1215 | ATOM 1186 CG MET A 142 76.597 4.077 11.618 1.00 22.88 C 1216 | ATOM 1187 SD MET A 142 77.180 3.889 13.310 1.00 25.94 S 1217 | ATOM 1188 CE MET A 142 78.765 4.725 13.241 1.00 26.68 C 1218 | ATOM 1189 H MET A 142 75.444 1.783 10.295 1.00 0.00 H 1219 | ATOM 1190 HA MET A 142 76.381 4.097 8.951 1.00 0.00 H 1220 | ATOM 1191 HB3 MET A 142 78.376 3.860 10.483 1.00 0.00 H 1221 | ATOM 1192 HB2 MET A 142 77.729 2.344 11.041 1.00 0.00 H 1222 | ATOM 1193 HG3 MET A 142 75.571 3.722 11.593 1.00 0.00 H 1223 | ATOM 1194 HG2 MET A 142 76.567 5.136 11.361 1.00 0.00 H 1224 | ATOM 1195 HE1 MET A 142 79.167 4.858 14.245 1.00 0.00 H 1225 | ATOM 1196 HE2 MET A 142 79.479 4.145 12.656 1.00 0.00 H 1226 | ATOM 1197 HE3 MET A 142 78.650 5.701 12.774 1.00 0.00 H 1227 | ATOM 1198 N GLN A 143 77.972 1.343 8.161 1.00 21.88 N 1228 | ATOM 1199 CA GLN A 143 78.885 0.798 7.157 1.00 22.20 C 1229 | ATOM 1200 C GLN A 143 78.354 1.002 5.745 1.00 20.19 C 1230 | ATOM 1201 O GLN A 143 79.141 1.201 4.828 1.00 20.55 O 1231 | ATOM 1202 CB GLN A 143 79.190 -0.693 7.404 1.00 23.81 C 1232 | ATOM 1203 CG GLN A 143 79.796 -0.984 8.770 1.00 23.94 C 1233 | ATOM 1204 CD GLN A 143 81.191 -0.411 8.952 1.00 29.65 C 1234 | ATOM 1205 OE1 GLN A 143 81.788 0.122 8.012 1.00 30.23 O 1235 | ATOM 1206 NE2 GLN A 143 81.727 -0.530 10.174 1.00 28.31 N 1236 | ATOM 1207 H GLN A 143 77.519 0.696 8.793 1.00 0.00 H 1237 | ATOM 1208 HA GLN A 143 79.813 1.366 7.216 1.00 0.00 H 1238 | ATOM 1209 HB3 GLN A 143 79.829 -1.097 6.616 1.00 0.00 H 1239 | ATOM 1210 HB2 GLN A 143 78.256 -1.251 7.333 1.00 0.00 H 1240 | ATOM 1211 HG3 GLN A 143 79.731 -2.029 9.075 1.00 0.00 H 1241 | ATOM 1212 HG2 GLN A 143 79.397 -0.340 9.502 1.00 0.00 H 1242 | ATOM 1213 HE22 GLN A 143 82.654 -0.173 10.354 1.00 0.00 H 1243 | ATOM 1214 HE21 GLN A 143 81.212 -0.977 10.918 1.00 0.00 H 1244 | ATOM 1215 N ASP A 144 77.032 0.953 5.555 1.00 16.51 N 1245 | ATOM 1216 CA ASP A 144 76.474 1.221 4.223 1.00 19.24 C 1246 | ATOM 1217 C ASP A 144 76.684 2.680 3.814 1.00 19.88 C 1247 | ATOM 1218 O ASP A 144 77.039 2.952 2.668 1.00 16.66 O 1248 | ATOM 1219 CB ASP A 144 74.990 0.880 4.131 1.00 22.58 C 1249 | ATOM 1220 CG ASP A 144 74.729 -0.613 3.993 1.00 28.38 C 1250 | ATOM 1221 OD1 ASP A 144 75.663 -1.390 3.678 1.00 23.79 O 1251 | ATOM 1222 OD2 ASP A 144 73.565 -1.006 4.184 1.00 26.53 O1- 1252 | ATOM 1223 H ASP A 144 76.391 0.767 6.315 1.00 0.00 H 1253 | ATOM 1224 HA ASP A 144 77.027 0.630 3.489 1.00 0.00 H 1254 | ATOM 1225 HB3 ASP A 144 74.559 1.354 3.251 1.00 0.00 H 1255 | ATOM 1226 HB2 ASP A 144 74.465 1.250 5.011 1.00 0.00 H 1256 | ATOM 1227 N PHE A 145 76.437 3.615 4.733 1.00 18.48 N 1257 | ATOM 1228 CA PHE A 145 76.761 5.018 4.455 1.00 19.91 C 1258 | ATOM 1229 C PHE A 145 78.233 5.116 4.071 1.00 18.07 C 1259 | ATOM 1230 O PHE A 145 78.608 5.761 3.087 1.00 16.56 O 1260 | ATOM 1231 CB PHE A 145 76.504 5.906 5.678 1.00 16.33 C 1261 | ATOM 1232 CG PHE A 145 75.098 6.423 5.774 1.00 19.55 C 1262 | ATOM 1233 CD1 PHE A 145 74.636 7.388 4.882 1.00 24.16 C 1263 | ATOM 1234 CD2 PHE A 145 74.237 5.952 6.762 1.00 23.49 C 1264 | ATOM 1235 CE1 PHE A 145 73.337 7.877 4.974 1.00 24.85 C 1265 | ATOM 1236 CE2 PHE A 145 72.939 6.442 6.864 1.00 23.62 C 1266 | ATOM 1237 CZ PHE A 145 72.493 7.407 5.967 1.00 26.33 C 1267 | ATOM 1238 H PHE A 145 76.110 3.370 5.658 1.00 0.00 H 1268 | ATOM 1239 HA PHE A 145 76.173 5.369 3.605 1.00 0.00 H 1269 | ATOM 1240 HB3 PHE A 145 77.150 6.787 5.657 1.00 0.00 H 1270 | ATOM 1241 HB2 PHE A 145 76.763 5.380 6.597 1.00 0.00 H 1271 | ATOM 1242 HD1 PHE A 145 75.291 7.767 4.111 1.00 0.00 H 1272 | ATOM 1243 HD2 PHE A 145 74.574 5.203 7.464 1.00 0.00 H 1273 | ATOM 1244 HE1 PHE A 145 72.979 8.613 4.271 1.00 0.00 H 1274 | ATOM 1245 HE2 PHE A 145 72.282 6.082 7.642 1.00 0.00 H 1275 | ATOM 1246 HZ PHE A 145 71.502 7.820 6.071 1.00 0.00 H 1276 | ATOM 1247 N ASN A 146 79.078 4.492 4.875 1.00 15.97 N 1277 | ATOM 1248 CA ASN A 146 80.505 4.540 4.611 1.00 18.66 C 1278 | ATOM 1249 C ASN A 146 80.852 3.997 3.230 1.00 18.69 C 1279 | ATOM 1250 O ASN A 146 81.605 4.617 2.486 1.00 18.39 O 1280 | ATOM 1251 CB ASN A 146 81.287 3.796 5.694 1.00 18.94 C 1281 | ATOM 1252 CG ASN A 146 82.780 3.933 5.504 1.00 23.24 C 1282 | ATOM 1253 OD1 ASN A 146 83.350 4.998 5.751 1.00 25.24 O 1283 | ATOM 1254 ND2 ASN A 146 83.418 2.870 5.045 1.00 26.37 N 1284 | ATOM 1255 H ASN A 146 78.760 3.989 5.694 1.00 0.00 H 1285 | ATOM 1256 HA ASN A 146 80.806 5.591 4.638 1.00 0.00 H 1286 | ATOM 1257 HB3 ASN A 146 81.015 2.742 5.723 1.00 0.00 H 1287 | ATOM 1258 HB2 ASN A 146 81.035 4.201 6.675 1.00 0.00 H 1288 | ATOM 1259 HD22 ASN A 146 84.414 2.913 4.883 1.00 0.00 H 1289 | ATOM 1260 HD21 ASN A 146 82.920 2.013 4.852 1.00 0.00 H 1290 | ATOM 1261 N THR A 147 80.315 2.832 2.887 1.00 16.34 N 1291 | ATOM 1262 CA THR A 147 80.557 2.253 1.564 1.00 16.50 C 1292 | ATOM 1263 C THR A 147 80.148 3.192 0.412 1.00 19.62 C 1293 | ATOM 1264 O THR A 147 80.877 3.358 -0.570 1.00 15.75 O 1294 | ATOM 1265 CB THR A 147 79.840 0.896 1.436 1.00 20.37 C 1295 | ATOM 1266 OG1 THR A 147 80.401 -0.008 2.402 1.00 19.84 O 1296 | ATOM 1267 CG2 THR A 147 79.977 0.321 0.020 1.00 20.18 C 1297 | ATOM 1268 H THR A 147 79.708 2.329 3.523 1.00 0.00 H 1298 | ATOM 1269 HA THR A 147 81.632 2.079 1.474 1.00 0.00 H 1299 | ATOM 1270 HB THR A 147 78.780 1.005 1.671 1.00 0.00 H 1300 | ATOM 1271 HG1 THR A 147 80.149 0.291 3.281 1.00 0.00 H 1301 | ATOM 1272 HG21 THR A 147 79.633 -0.713 -0.006 1.00 0.00 H 1302 | ATOM 1273 HG22 THR A 147 79.371 0.861 -0.707 1.00 0.00 H 1303 | ATOM 1274 HG23 THR A 147 81.013 0.327 -0.322 1.00 0.00 H 1304 | ATOM 1275 N MET A 148 78.988 3.815 0.546 1.00 15.54 N 1305 | ATOM 1276 CA MET A 148 78.518 4.747 -0.461 1.00 13.65 C 1306 | ATOM 1277 C MET A 148 79.542 5.863 -0.703 1.00 12.87 C 1307 | ATOM 1278 O MET A 148 79.870 6.162 -1.852 1.00 16.09 O 1308 | ATOM 1279 CB MET A 148 77.176 5.354 -0.044 1.00 15.29 C 1309 | ATOM 1280 CG MET A 148 76.668 6.429 -0.998 1.00 17.62 C 1310 | ATOM 1281 SD MET A 148 75.142 7.180 -0.402 1.00 18.68 S 1311 | ATOM 1282 CE MET A 148 75.731 8.098 1.016 1.00 23.42 C 1312 | ATOM 1283 H MET A 148 78.407 3.671 1.362 1.00 0.00 H 1313 | ATOM 1284 HA MET A 148 78.377 4.203 -1.398 1.00 0.00 H 1314 | ATOM 1285 HB3 MET A 148 77.256 5.768 0.958 1.00 0.00 H 1315 | ATOM 1286 HB2 MET A 148 76.431 4.562 0.024 1.00 0.00 H 1316 | ATOM 1287 HG3 MET A 148 76.486 6.005 -1.985 1.00 0.00 H 1317 | ATOM 1288 HG2 MET A 148 77.373 7.248 -1.135 1.00 0.00 H 1318 | ATOM 1289 HE1 MET A 148 75.014 8.858 1.321 1.00 0.00 H 1319 | ATOM 1290 HE2 MET A 148 75.906 7.430 1.858 1.00 0.00 H 1320 | ATOM 1291 HE3 MET A 148 76.667 8.594 0.770 1.00 0.00 H 1321 | ATOM 1292 N PHE A 149 80.048 6.464 0.370 1.00 16.06 N 1322 | ATOM 1293 CA PHE A 149 80.991 7.579 0.224 1.00 17.00 C 1323 | ATOM 1294 C PHE A 149 82.323 7.056 -0.293 1.00 14.55 C 1324 | ATOM 1295 O PHE A 149 82.912 7.632 -1.180 1.00 17.56 O 1325 | ATOM 1296 CB PHE A 149 81.177 8.296 1.563 1.00 17.98 C 1326 | ATOM 1297 CG PHE A 149 79.960 9.063 2.002 1.00 18.82 C 1327 | ATOM 1298 CD1 PHE A 149 79.372 9.991 1.151 1.00 19.27 C 1328 | ATOM 1299 CD2 PHE A 149 79.389 8.839 3.245 1.00 18.50 C 1329 | ATOM 1300 CE1 PHE A 149 78.243 10.709 1.545 1.00 22.24 C 1330 | ATOM 1301 CE2 PHE A 149 78.263 9.553 3.645 1.00 18.70 C 1331 | ATOM 1302 CZ PHE A 149 77.694 10.486 2.793 1.00 22.28 C 1332 | ATOM 1303 H PHE A 149 79.766 6.199 1.305 1.00 0.00 H 1333 | ATOM 1304 HA PHE A 149 80.616 8.278 -0.525 1.00 0.00 H 1334 | ATOM 1305 HB3 PHE A 149 81.994 9.015 1.488 1.00 0.00 H 1335 | ATOM 1306 HB2 PHE A 149 81.470 7.588 2.341 1.00 0.00 H 1336 | ATOM 1307 HD1 PHE A 149 79.791 10.187 0.176 1.00 0.00 H 1337 | ATOM 1308 HD2 PHE A 149 79.825 8.117 3.921 1.00 0.00 H 1338 | ATOM 1309 HE1 PHE A 149 77.797 11.419 0.866 1.00 0.00 H 1339 | ATOM 1310 HE2 PHE A 149 77.833 9.378 4.620 1.00 0.00 H 1340 | ATOM 1311 HZ PHE A 149 76.819 11.037 3.104 1.00 0.00 H 1341 | ATOM 1312 N THR A 150 82.788 5.954 0.279 1.00 14.67 N 1342 | ATOM 1313 CA THR A 150 84.061 5.388 -0.143 1.00 13.74 C 1343 | ATOM 1314 C THR A 150 84.062 4.997 -1.631 1.00 15.99 C 1344 | ATOM 1315 O THR A 150 85.022 5.291 -2.339 1.00 15.65 O 1345 | ATOM 1316 CB THR A 150 84.481 4.213 0.768 1.00 17.07 C 1346 | ATOM 1317 OG1 THR A 150 84.717 4.719 2.086 1.00 18.04 O 1347 | ATOM 1318 CG2 THR A 150 85.767 3.556 0.246 1.00 13.65 C 1348 | ATOM 1319 H THR A 150 82.276 5.483 1.016 1.00 0.00 H 1349 | ATOM 1320 HA THR A 150 84.816 6.167 -0.027 1.00 0.00 H 1350 | ATOM 1321 HB THR A 150 83.685 3.469 0.826 1.00 0.00 H 1351 | ATOM 1322 HG1 THR A 150 83.884 5.038 2.446 1.00 0.00 H 1352 | ATOM 1323 HG21 THR A 150 86.166 2.857 0.981 1.00 0.00 H 1353 | ATOM 1324 HG22 THR A 150 85.586 2.979 -0.660 1.00 0.00 H 1354 | ATOM 1325 HG23 THR A 150 86.545 4.293 0.039 1.00 0.00 H 1355 | ATOM 1326 N ASN A 151 82.996 4.358 -2.110 1.00 14.51 N 1356 | ATOM 1327 CA ASN A 151 82.897 4.039 -3.538 1.00 16.05 C 1357 | ATOM 1328 C ASN A 151 83.139 5.280 -4.385 1.00 17.79 C 1358 | ATOM 1329 O ASN A 151 83.823 5.245 -5.409 1.00 16.67 O 1359 | ATOM 1330 CB ASN A 151 81.523 3.462 -3.895 1.00 16.89 C 1360 | ATOM 1331 CG ASN A 151 81.282 2.067 -3.307 1.00 18.01 C 1361 | ATOM 1332 OD1 ASN A 151 82.208 1.389 -2.839 1.00 17.50 O 1362 | ATOM 1333 ND2 ASN A 151 80.023 1.631 -3.340 1.00 18.16 N 1363 | ATOM 1334 H ASN A 151 82.216 4.105 -1.514 1.00 0.00 H 1364 | ATOM 1335 HA ASN A 151 83.679 3.309 -3.755 1.00 0.00 H 1365 | ATOM 1336 HB3 ASN A 151 81.433 3.365 -4.978 1.00 0.00 H 1366 | ATOM 1337 HB2 ASN A 151 80.726 4.136 -3.575 1.00 0.00 H 1367 | ATOM 1338 HD22 ASN A 151 79.794 0.708 -2.989 1.00 0.00 H 1368 | ATOM 1339 HD21 ASN A 151 79.290 2.217 -3.710 1.00 0.00 H 1369 | ATOM 1340 N CYS A 152 82.536 6.383 -3.958 1.00 13.80 N 1370 | ATOM 1341 CA CYS A 152 82.620 7.634 -4.703 1.00 15.81 C 1371 | ATOM 1342 C CYS A 152 84.068 8.127 -4.773 1.00 13.98 C 1372 | ATOM 1343 O CYS A 152 84.561 8.511 -5.853 1.00 16.07 O 1373 | ATOM 1344 CB CYS A 152 81.702 8.678 -4.057 1.00 15.86 C 1374 | ATOM 1345 SG CYS A 152 81.631 10.273 -4.928 1.00 19.37 S 1375 | ATOM 1346 H CYS A 152 81.986 6.379 -3.109 1.00 0.00 H 1376 | ATOM 1347 HA CYS A 152 82.268 7.452 -5.721 1.00 0.00 H 1377 | ATOM 1348 HB3 CYS A 152 82.002 8.899 -3.036 1.00 0.00 H 1378 | ATOM 1349 HB2 CYS A 152 80.685 8.288 -4.001 1.00 0.00 H 1379 | ATOM 1350 HG CYS A 152 80.830 10.880 -4.049 1.00 0.00 H 1380 | ATOM 1351 N TYR A 153 84.764 8.098 -3.641 1.00 13.78 N 1381 | ATOM 1352 CA TYR A 153 86.150 8.584 -3.588 1.00 14.39 C 1382 | ATOM 1353 C TYR A 153 87.083 7.691 -4.397 1.00 17.89 C 1383 | ATOM 1354 O TYR A 153 88.024 8.163 -5.024 1.00 17.27 O 1384 | ATOM 1355 CB TYR A 153 86.658 8.649 -2.147 1.00 15.41 C 1385 | ATOM 1356 CG TYR A 153 85.824 9.508 -1.232 1.00 16.87 C 1386 | ATOM 1357 CD1 TYR A 153 85.335 10.756 -1.655 1.00 17.99 C 1387 | ATOM 1358 CD2 TYR A 153 85.505 9.072 0.041 1.00 16.96 C 1388 | ATOM 1359 CE1 TYR A 153 84.562 11.532 -0.815 1.00 18.01 C 1389 | ATOM 1360 CE2 TYR A 153 84.738 9.848 0.893 1.00 19.45 C 1390 | ATOM 1361 CZ TYR A 153 84.273 11.082 0.457 1.00 20.20 C 1391 | ATOM 1362 OH TYR A 153 83.492 11.852 1.304 1.00 18.81 O 1392 | ATOM 1363 H TYR A 153 84.345 7.777 -2.778 1.00 0.00 H 1393 | ATOM 1364 HA TYR A 153 86.197 9.577 -4.038 1.00 0.00 H 1394 | ATOM 1365 HB3 TYR A 153 87.677 9.038 -2.127 1.00 0.00 H 1395 | ATOM 1366 HB2 TYR A 153 86.707 7.641 -1.729 1.00 0.00 H 1396 | ATOM 1367 HD1 TYR A 153 85.555 11.127 -2.644 1.00 0.00 H 1397 | ATOM 1368 HD2 TYR A 153 85.869 8.119 0.393 1.00 0.00 H 1398 | ATOM 1369 HE1 TYR A 153 84.184 12.484 -1.156 1.00 0.00 H 1399 | ATOM 1370 HE2 TYR A 153 84.513 9.472 1.877 1.00 0.00 H 1400 | ATOM 1371 HH TYR A 153 83.380 11.437 2.170 1.00 0.00 H 1401 | ATOM 1372 N ILE A 154 86.815 6.390 -4.381 1.00 16.73 N 1402 | ATOM 1373 CA ILE A 154 87.665 5.441 -5.093 1.00 15.17 C 1403 | ATOM 1374 C ILE A 154 87.467 5.539 -6.605 1.00 17.47 C 1404 | ATOM 1375 O ILE A 154 88.428 5.506 -7.369 1.00 18.02 O 1405 | ATOM 1376 CB ILE A 154 87.383 3.988 -4.615 1.00 18.53 C 1406 | ATOM 1377 CG1 ILE A 154 87.922 3.800 -3.191 1.00 16.31 C 1407 | ATOM 1378 CG2 ILE A 154 87.998 2.972 -5.597 1.00 19.31 C 1408 | ATOM 1379 CD1 ILE A 154 87.657 2.397 -2.578 1.00 20.85 C 1409 | ATOM 1380 H ILE A 154 86.038 6.021 -3.847 1.00 0.00 H 1410 | ATOM 1381 HA ILE A 154 88.712 5.672 -4.882 1.00 0.00 H 1411 | ATOM 1382 HB ILE A 154 86.304 3.823 -4.589 1.00 0.00 H 1412 | ATOM 1383 HG13 ILE A 154 87.508 4.554 -2.522 1.00 0.00 H 1413 | ATOM 1384 HG12 ILE A 154 88.999 3.974 -3.191 1.00 0.00 H 1414 | ATOM 1385 HG21 ILE A 154 87.912 1.955 -5.216 1.00 0.00 H 1415 | ATOM 1386 HG22 ILE A 154 87.494 2.942 -6.563 1.00 0.00 H 1416 | ATOM 1387 HG23 ILE A 154 89.059 3.163 -5.764 1.00 0.00 H 1417 | ATOM 1388 HD11 ILE A 154 87.788 2.418 -1.497 1.00 0.00 H 1418 | ATOM 1389 HD12 ILE A 154 86.642 2.057 -2.787 1.00 0.00 H 1419 | ATOM 1390 HD13 ILE A 154 88.351 1.653 -2.969 1.00 0.00 H 1420 | ATOM 1391 N TYR A 155 86.216 5.653 -7.044 1.00 15.95 N 1421 | ATOM 1392 CA TYR A 155 85.950 5.594 -8.480 1.00 15.46 C 1422 | ATOM 1393 C TYR A 155 86.318 6.879 -9.220 1.00 19.87 C 1423 | ATOM 1394 O TYR A 155 86.895 6.850 -10.315 1.00 19.03 O 1424 | ATOM 1395 CB TYR A 155 84.488 5.234 -8.768 1.00 17.54 C 1425 | ATOM 1396 CG TYR A 155 84.249 5.224 -10.254 1.00 18.13 C 1426 | ATOM 1397 CD1 TYR A 155 84.719 4.174 -11.034 1.00 22.42 C 1427 | ATOM 1398 CD2 TYR A 155 83.616 6.289 -10.887 1.00 19.58 C 1428 | ATOM 1399 CE1 TYR A 155 84.551 4.169 -12.404 1.00 23.92 C 1429 | ATOM 1400 CE2 TYR A 155 83.441 6.293 -12.276 1.00 20.53 C 1430 | ATOM 1401 CZ TYR A 155 83.914 5.224 -13.018 1.00 24.33 C 1431 | ATOM 1402 OH TYR A 155 83.748 5.212 -14.386 1.00 26.50 O 1432 | ATOM 1403 H TYR A 155 85.428 5.679 -6.409 1.00 0.00 H 1433 | ATOM 1404 HA TYR A 155 86.556 4.791 -8.907 1.00 0.00 H 1434 | ATOM 1405 HB3 TYR A 155 83.812 5.945 -8.289 1.00 0.00 H 1435 | ATOM 1406 HB2 TYR A 155 84.249 4.253 -8.358 1.00 0.00 H 1436 | ATOM 1407 HD1 TYR A 155 85.222 3.344 -10.561 1.00 0.00 H 1437 | ATOM 1408 HD2 TYR A 155 83.252 7.123 -10.307 1.00 0.00 H 1438 | ATOM 1409 HE1 TYR A 155 84.920 3.337 -12.984 1.00 0.00 H 1439 | ATOM 1410 HE2 TYR A 155 82.947 7.123 -12.760 1.00 0.00 H 1440 | ATOM 1411 HH TYR A 155 84.099 4.411 -14.801 1.00 0.00 H 1441 | ATOM 1412 N ASN A 156 85.990 8.015 -8.613 1.00 18.73 N 1442 | ATOM 1413 CA ASN A 156 86.062 9.284 -9.325 1.00 23.26 C 1443 | ATOM 1414 C ASN A 156 87.435 9.946 -9.278 1.00 23.60 C 1444 | ATOM 1415 O ASN A 156 88.278 9.599 -8.443 1.00 20.87 O 1445 | ATOM 1416 CB ASN A 156 84.985 10.227 -8.790 1.00 17.63 C 1446 | ATOM 1417 CG ASN A 156 83.586 9.759 -9.141 1.00 18.39 C 1447 | ATOM 1418 OD1 ASN A 156 83.126 9.946 -10.270 1.00 20.62 O 1448 | ATOM 1419 ND2 ASN A 156 82.893 9.150 -8.174 1.00 15.87 N 1449 | ATOM 1420 H ASN A 156 85.578 8.017 -7.690 1.00 0.00 H 1450 | ATOM 1421 HA ASN A 156 85.822 9.098 -10.376 1.00 0.00 H 1451 | ATOM 1422 HB3 ASN A 156 85.092 11.225 -9.207 1.00 0.00 H 1452 | ATOM 1423 HB2 ASN A 156 85.088 10.357 -7.712 1.00 0.00 H 1453 | ATOM 1424 HD22 ASN A 156 81.954 8.820 -8.348 1.00 0.00 H 1454 | ATOM 1425 HD21 ASN A 156 83.310 9.013 -7.262 1.00 0.00 H 1455 | ATOM 1426 N LYS A 157 87.656 10.893 -10.184 1.00 27.38 N 1456 | ATOM 1427 CA LYS A 157 88.898 11.659 -10.200 1.00 25.48 C 1457 | ATOM 1428 C LYS A 157 88.906 12.633 -9.025 1.00 23.33 C 1458 | ATOM 1429 O LYS A 157 87.845 13.096 -8.591 1.00 25.69 O 1459 | ATOM 1430 CB LYS A 157 89.035 12.438 -11.512 1.00 28.41 C 1460 | ATOM 1431 CG LYS A 157 88.877 11.591 -12.767 1.00 29.19 C 1461 | ATOM 1432 CD LYS A 157 88.995 12.448 -14.013 1.00 45.25 C 1462 | ATOM 1433 CE LYS A 157 88.748 11.632 -15.274 1.00 47.59 C 1463 | ATOM 1434 NZ LYS A 157 87.308 11.272 -15.449 1.00 55.90 N1+ 1464 | ATOM 1435 H LYS A 157 86.915 11.203 -10.804 1.00 0.00 H 1465 | ATOM 1436 HA LYS A 157 89.707 10.932 -10.160 1.00 0.00 H 1466 | ATOM 1437 HB3 LYS A 157 90.004 12.939 -11.537 1.00 0.00 H 1467 | ATOM 1438 HB2 LYS A 157 88.295 13.238 -11.539 1.00 0.00 H 1468 | ATOM 1439 HG3 LYS A 157 87.907 11.093 -12.762 1.00 0.00 H 1469 | ATOM 1440 HG2 LYS A 157 89.633 10.804 -12.778 1.00 0.00 H 1470 | ATOM 1441 HD3 LYS A 157 89.992 12.888 -14.059 1.00 0.00 H 1471 | ATOM 1442 HD2 LYS A 157 88.295 13.284 -13.966 1.00 0.00 H 1472 | ATOM 1443 HE3 LYS A 157 89.356 10.727 -15.277 1.00 0.00 H 1473 | ATOM 1444 HE2 LYS A 157 89.048 12.215 -16.145 1.00 0.00 H 1474 | ATOM 1445 HZ1 LYS A 157 87.186 10.753 -16.307 1.00 0.00 H 1475 | ATOM 1446 HZ2 LYS A 157 87.005 10.708 -14.668 1.00 0.00 H 1476 | ATOM 1447 HZ3 LYS A 157 86.752 12.115 -15.481 1.00 0.00 H 1477 | ATOM 1448 N PRO A 158 90.101 12.935 -8.491 1.00 23.58 N 1478 | ATOM 1449 CA PRO A 158 90.236 13.847 -7.351 1.00 22.70 C 1479 | ATOM 1450 C PRO A 158 89.548 15.192 -7.584 1.00 24.93 C 1480 | ATOM 1451 O PRO A 158 89.033 15.792 -6.635 1.00 27.05 O 1481 | ATOM 1452 CB PRO A 158 91.756 14.041 -7.238 1.00 25.24 C 1482 | ATOM 1453 CG PRO A 158 92.334 12.759 -7.791 1.00 25.11 C 1483 | ATOM 1454 CD PRO A 158 91.371 12.251 -8.822 1.00 24.44 C 1484 | ATOM 1455 HA PRO A 158 89.839 13.358 -6.460 1.00 0.00 H 1485 | ATOM 1456 HB3 PRO A 158 92.082 14.236 -6.216 1.00 0.00 H 1486 | ATOM 1457 HB2 PRO A 158 92.095 14.875 -7.855 1.00 0.00 H 1487 | ATOM 1458 HG3 PRO A 158 92.381 12.032 -6.979 1.00 0.00 H 1488 | ATOM 1459 HG2 PRO A 158 93.349 12.876 -8.173 1.00 0.00 H 1489 | ATOM 1460 HD2 PRO A 158 91.690 12.543 -9.823 1.00 0.00 H 1490 | ATOM 1461 HD3 PRO A 158 91.310 11.163 -8.768 1.00 0.00 H 1491 | ATOM 1462 N THR A 159 89.531 15.640 -8.835 1.00 23.92 N 1492 | ATOM 1463 CA THR A 159 88.964 16.942 -9.197 1.00 34.90 C 1493 | ATOM 1464 C THR A 159 87.457 16.950 -9.509 1.00 30.88 C 1494 | ATOM 1465 O THR A 159 86.879 18.010 -9.760 1.00 31.81 O 1495 | ATOM 1466 CB THR A 159 89.711 17.540 -10.414 1.00 29.08 C 1496 | ATOM 1467 OG1 THR A 159 89.788 16.559 -11.455 1.00 38.71 O 1497 | ATOM 1468 CG2 THR A 159 91.121 17.961 -10.024 1.00 44.79 C 1498 | ATOM 1469 H THR A 159 89.962 15.115 -9.582 1.00 0.00 H 1499 | ATOM 1470 HA THR A 159 89.098 17.635 -8.364 1.00 0.00 H 1500 | ATOM 1471 HB THR A 159 89.194 18.416 -10.810 1.00 0.00 H 1501 | ATOM 1472 HG1 THR A 159 88.898 16.380 -11.772 1.00 0.00 H 1502 | ATOM 1473 HG21 THR A 159 91.649 18.387 -10.877 1.00 0.00 H 1503 | ATOM 1474 HG22 THR A 159 91.103 18.718 -9.240 1.00 0.00 H 1504 | ATOM 1475 HG23 THR A 159 91.711 17.119 -9.660 1.00 0.00 H 1505 | ATOM 1476 N ASP A 160 86.813 15.787 -9.503 1.00 23.44 N 1506 | ATOM 1477 CA ASP A 160 85.402 15.727 -9.880 1.00 21.38 C 1507 | ATOM 1478 C ASP A 160 84.532 16.399 -8.830 1.00 17.18 C 1508 | ATOM 1479 O ASP A 160 84.750 16.211 -7.638 1.00 19.80 O 1509 | ATOM 1480 CB ASP A 160 84.943 14.272 -10.069 1.00 21.88 C 1510 | ATOM 1481 CG ASP A 160 85.512 13.636 -11.317 1.00 31.31 C 1511 | ATOM 1482 OD1 ASP A 160 85.849 14.374 -12.274 1.00 31.01 O 1512 | ATOM 1483 OD2 ASP A 160 85.605 12.393 -11.348 1.00 27.80 O1- 1513 | ATOM 1484 H ASP A 160 87.278 14.921 -9.263 1.00 0.00 H 1514 | ATOM 1485 HA ASP A 160 85.263 16.277 -10.815 1.00 0.00 H 1515 | ATOM 1486 HB3 ASP A 160 83.858 14.227 -10.158 1.00 0.00 H 1516 | ATOM 1487 HB2 ASP A 160 85.237 13.683 -9.199 1.00 0.00 H 1517 | ATOM 1488 N ASP A 161 83.536 17.166 -9.275 1.00 22.37 N 1518 | ATOM 1489 CA ASP A 161 82.599 17.807 -8.350 1.00 20.62 C 1519 | ATOM 1490 C ASP A 161 81.904 16.821 -7.418 1.00 19.86 C 1520 | ATOM 1491 O ASP A 161 81.583 17.170 -6.280 1.00 18.88 O 1521 | ATOM 1492 CB ASP A 161 81.533 18.599 -9.109 1.00 22.11 C 1522 | ATOM 1493 CG ASP A 161 82.096 19.848 -9.785 1.00 25.77 C 1523 | ATOM 1494 OD1 ASP A 161 83.266 20.194 -9.529 1.00 30.14 O 1524 | ATOM 1495 OD2 ASP A 161 81.353 20.468 -10.575 1.00 35.95 O1- 1525 | ATOM 1496 H ASP A 161 83.407 17.337 -10.262 1.00 0.00 H 1526 | ATOM 1497 HA ASP A 161 83.170 18.480 -7.705 1.00 0.00 H 1527 | ATOM 1498 HB3 ASP A 161 80.742 18.920 -8.429 1.00 0.00 H 1528 | ATOM 1499 HB2 ASP A 161 81.086 17.961 -9.874 1.00 0.00 H 1529 | ATOM 1500 N ILE A 162 81.662 15.597 -7.893 1.00 19.14 N 1530 | ATOM 1501 CA ILE A 162 80.931 14.633 -7.077 1.00 17.16 C 1531 | ATOM 1502 C ILE A 162 81.696 14.345 -5.780 1.00 16.16 C 1532 | ATOM 1503 O ILE A 162 81.095 14.081 -4.729 1.00 16.67 O 1533 | ATOM 1504 CB ILE A 162 80.619 13.330 -7.853 1.00 18.37 C 1534 | ATOM 1505 CG1 ILE A 162 79.605 12.481 -7.082 1.00 18.98 C 1535 | ATOM 1506 CG2 ILE A 162 81.908 12.558 -8.154 1.00 19.33 C 1536 | ATOM 1507 CD1 ILE A 162 78.191 13.057 -7.088 1.00 22.33 C 1537 | ATOM 1508 H ILE A 162 81.932 15.330 -8.828 1.00 0.00 H 1538 | ATOM 1509 HA ILE A 162 79.987 15.105 -6.800 1.00 0.00 H 1539 | ATOM 1510 HB ILE A 162 80.176 13.606 -8.811 1.00 0.00 H 1540 | ATOM 1511 HG13 ILE A 162 79.916 12.284 -6.060 1.00 0.00 H 1541 | ATOM 1512 HG12 ILE A 162 79.557 11.498 -7.551 1.00 0.00 H 1542 | ATOM 1513 HG21 ILE A 162 81.684 11.768 -8.868 1.00 0.00 H 1543 | ATOM 1514 HG22 ILE A 162 82.674 13.186 -8.601 1.00 0.00 H 1544 | ATOM 1515 HG23 ILE A 162 82.335 12.084 -7.271 1.00 0.00 H 1545 | ATOM 1516 HD11 ILE A 162 77.495 12.273 -6.802 1.00 0.00 H 1546 | ATOM 1517 HD12 ILE A 162 78.080 13.871 -6.371 1.00 0.00 H 1547 | ATOM 1518 HD13 ILE A 162 77.900 13.420 -8.073 1.00 0.00 H 1548 | ATOM 1519 N VAL A 163 83.027 14.409 -5.847 1.00 15.36 N 1549 | ATOM 1520 CA VAL A 163 83.836 14.181 -4.656 1.00 15.91 C 1550 | ATOM 1521 C VAL A 163 83.566 15.257 -3.596 1.00 17.18 C 1551 | ATOM 1522 O VAL A 163 83.457 14.957 -2.408 1.00 18.27 O 1552 | ATOM 1523 CB VAL A 163 85.343 14.067 -5.000 1.00 18.77 C 1553 | ATOM 1524 CG1 VAL A 163 86.190 14.081 -3.749 1.00 21.71 C 1554 | ATOM 1525 CG2 VAL A 163 85.599 12.785 -5.819 1.00 20.02 C 1555 | ATOM 1526 H VAL A 163 83.504 14.658 -6.703 1.00 0.00 H 1556 | ATOM 1527 HA VAL A 163 83.528 13.226 -4.223 1.00 0.00 H 1557 | ATOM 1528 HB VAL A 163 85.648 14.917 -5.610 1.00 0.00 H 1558 | ATOM 1529 HG11 VAL A 163 87.221 13.812 -3.979 1.00 0.00 H 1559 | ATOM 1530 HG12 VAL A 163 86.233 15.068 -3.288 1.00 0.00 H 1560 | ATOM 1531 HG13 VAL A 163 85.829 13.375 -3.003 1.00 0.00 H 1561 | ATOM 1532 HG21 VAL A 163 86.656 12.680 -6.065 1.00 0.00 H 1562 | ATOM 1533 HG22 VAL A 163 85.296 11.891 -5.272 1.00 0.00 H 1563 | ATOM 1534 HG23 VAL A 163 85.052 12.798 -6.762 1.00 0.00 H 1564 | ATOM 1535 N ALEU A 164 83.460 16.507 -4.033 0.51 18.14 N 1565 | ATOM 1536 N BLEU A 164 83.457 16.508 -4.033 0.49 18.14 N 1566 | ATOM 1537 CA ALEU A 164 83.155 17.607 -3.124 0.51 19.89 C 1567 | ATOM 1538 CA BLEU A 164 83.153 17.609 -3.123 0.49 19.89 C 1568 | ATOM 1539 C ALEU A 164 81.777 17.438 -2.496 0.51 16.77 C 1569 | ATOM 1540 C BLEU A 164 81.777 17.434 -2.494 0.49 16.77 C 1570 | ATOM 1541 O ALEU A 164 81.594 17.689 -1.303 0.51 19.04 O 1571 | ATOM 1542 O BLEU A 164 81.595 17.680 -1.300 0.49 19.04 O 1572 | ATOM 1543 CB ALEU A 164 83.227 18.951 -3.857 0.51 19.82 C 1573 | ATOM 1544 CB BLEU A 164 83.211 18.952 -3.859 0.49 19.81 C 1574 | ATOM 1545 CG ALEU A 164 82.793 20.174 -3.046 0.51 23.71 C 1575 | ATOM 1546 CG BLEU A 164 84.522 19.320 -4.555 0.49 26.20 C 1576 | ATOM 1547 CD1ALEU A 164 83.638 20.331 -1.791 0.51 31.60 C 1577 | ATOM 1548 CD1BLEU A 164 84.364 20.623 -5.334 0.49 24.85 C 1578 | ATOM 1549 CD2ALEU A 164 82.854 21.440 -3.899 0.51 23.87 C 1579 | ATOM 1550 CD2BLEU A 164 85.666 19.417 -3.556 0.49 31.38 C 1580 | ATOM 1551 H ALEU A 164 83.543 16.721 -5.017 0.51 0.00 H 1581 | ATOM 1552 H BLEU A 164 83.585 16.713 -5.014 0.49 0.00 H 1582 | ATOM 1553 HA ALEU A 164 83.894 17.602 -2.322 0.51 0.00 H 1583 | ATOM 1554 HA BLEU A 164 83.899 17.617 -2.328 0.49 0.00 H 1584 | ATOM 1555 HB3ALEU A 164 82.606 18.906 -4.751 0.51 0.00 H 1585 | ATOM 1556 HB3BLEU A 164 82.936 19.750 -3.169 0.49 0.00 H 1586 | ATOM 1557 HB2ALEU A 164 84.247 19.098 -4.217 0.51 0.00 H 1587 | ATOM 1558 HB2BLEU A 164 82.397 18.999 -4.582 0.49 0.00 H 1588 | ATOM 1559 HG ALEU A 164 81.750 20.074 -2.744 0.51 0.00 H 1589 | ATOM 1560 HG BLEU A 164 84.761 18.529 -5.266 0.49 0.00 H 1590 | ATOM 1561 HD11ALEU A 164 83.836 21.372 -1.536 0.51 0.00 H 1591 | ATOM 1562 HD11BLEU A 164 85.306 20.871 -5.823 0.49 0.00 H 1592 | ATOM 1563 HD12ALEU A 164 83.131 19.898 -0.929 0.51 0.00 H 1593 | ATOM 1564 HD12BLEU A 164 83.584 20.505 -6.086 0.49 0.00 H 1594 | ATOM 1565 HD13ALEU A 164 84.605 19.835 -1.880 0.51 0.00 H 1595 | ATOM 1566 HD13BLEU A 164 84.089 21.425 -4.649 0.49 0.00 H 1596 | ATOM 1567 HD21ALEU A 164 81.880 21.931 -3.930 0.51 0.00 H 1597 | ATOM 1568 HD21BLEU A 164 86.585 19.680 -4.080 0.49 0.00 H 1598 | ATOM 1569 HD22ALEU A 164 83.573 22.175 -3.536 0.51 0.00 H 1599 | ATOM 1570 HD22BLEU A 164 85.438 20.184 -2.815 0.49 0.00 H 1600 | ATOM 1571 HD23ALEU A 164 83.130 21.225 -4.932 0.51 0.00 H 1601 | ATOM 1572 HD23BLEU A 164 85.795 18.457 -3.056 0.49 0.00 H 1602 | ATOM 1573 N MET A 165 80.810 17.014 -3.304 1.00 17.74 N 1603 | ATOM 1574 CA MET A 165 79.461 16.774 -2.817 1.00 15.61 C 1604 | ATOM 1575 C MET A 165 79.460 15.652 -1.771 1.00 17.88 C 1605 | ATOM 1576 O MET A 165 78.874 15.798 -0.690 1.00 16.70 O 1606 | ATOM 1577 CB MET A 165 78.522 16.465 -3.983 1.00 18.73 C 1607 | ATOM 1578 CG MET A 165 78.488 17.613 -5.006 1.00 21.96 C 1608 | ATOM 1579 SD MET A 165 77.664 17.209 -6.552 1.00 20.40 S 1609 | ATOM 1580 CE MET A 165 75.958 17.466 -6.090 1.00 20.27 C 1610 | ATOM 1581 H MET A 165 81.000 16.828 -4.280 1.00 0.00 H 1611 | ATOM 1582 HA MET A 165 79.104 17.684 -2.330 1.00 0.00 H 1612 | ATOM 1583 HB3 MET A 165 77.521 16.231 -3.630 1.00 0.00 H 1613 | ATOM 1584 HB2 MET A 165 78.857 15.560 -4.491 1.00 0.00 H 1614 | ATOM 1585 HG3 MET A 165 79.485 17.952 -5.267 1.00 0.00 H 1615 | ATOM 1586 HG2 MET A 165 77.997 18.481 -4.565 1.00 0.00 H 1616 | ATOM 1587 HE1 MET A 165 75.307 17.281 -6.944 1.00 0.00 H 1617 | ATOM 1588 HE2 MET A 165 75.679 16.779 -5.294 1.00 0.00 H 1618 | ATOM 1589 HE3 MET A 165 75.800 18.488 -5.747 1.00 0.00 H 1619 | ATOM 1590 N ALA A 166 80.128 14.544 -2.086 1.00 15.63 N 1620 | ATOM 1591 CA ALA A 166 80.297 13.457 -1.112 1.00 16.21 C 1621 | ATOM 1592 C ALA A 166 80.934 13.903 0.209 1.00 17.46 C 1622 | ATOM 1593 O ALA A 166 80.440 13.562 1.271 1.00 17.68 O 1623 | ATOM 1594 CB ALA A 166 81.082 12.252 -1.716 1.00 14.95 C 1624 | ATOM 1595 H ALA A 166 80.589 14.448 -2.983 1.00 0.00 H 1625 | ATOM 1596 HA ALA A 166 79.298 13.090 -0.868 1.00 0.00 H 1626 | ATOM 1597 HB1 ALA A 166 81.358 11.526 -0.951 1.00 0.00 H 1627 | ATOM 1598 HB2 ALA A 166 80.490 11.723 -2.459 1.00 0.00 H 1628 | ATOM 1599 HB3 ALA A 166 82.000 12.581 -2.202 1.00 0.00 H 1629 | ATOM 1600 N AGLN A 167 82.028 14.657 0.134 0.50 19.13 N 1630 | ATOM 1601 N BGLN A 167 82.028 14.654 0.139 0.50 19.13 N 1631 | ATOM 1602 CA AGLN A 167 82.696 15.141 1.337 0.50 20.84 C 1632 | ATOM 1603 CA BGLN A 167 82.690 15.125 1.350 0.50 20.83 C 1633 | ATOM 1604 C AGLN A 167 81.741 15.964 2.196 0.50 21.12 C 1634 | ATOM 1605 C BGLN A 167 81.759 15.986 2.203 0.50 21.13 C 1635 | ATOM 1606 O AGLN A 167 81.700 15.815 3.421 0.50 20.65 O 1636 | ATOM 1607 O BGLN A 167 81.751 15.881 3.433 0.50 20.66 O 1637 | ATOM 1608 CB AGLN A 167 83.926 15.980 0.973 0.50 19.86 C 1638 | ATOM 1609 CB BGLN A 167 83.970 15.890 1.003 0.50 19.86 C 1639 | ATOM 1610 CG AGLN A 167 84.990 15.222 0.199 0.50 19.66 C 1640 | ATOM 1611 CG BGLN A 167 85.219 15.026 1.014 0.50 22.48 C 1641 | ATOM 1612 CD AGLN A 167 86.175 16.097 -0.168 0.50 27.59 C 1642 | ATOM 1613 CD BGLN A 167 85.743 14.792 2.419 0.50 26.69 C 1643 | ATOM 1614 OE1AGLN A 167 86.119 16.876 -1.124 0.50 20.91 O 1644 | ATOM 1615 OE1BGLN A 167 86.516 15.597 2.942 0.50 28.85 O 1645 | ATOM 1616 NE2AGLN A 167 87.255 15.975 0.594 0.50 26.83 N 1646 | ATOM 1617 NE2BGLN A 167 85.320 13.694 3.042 0.50 17.56 N 1647 | ATOM 1618 H AGLN A 167 82.432 14.905 -0.761 0.50 0.00 H 1648 | ATOM 1619 H BGLN A 167 82.411 14.905 -0.761 0.50 0.00 H 1649 | ATOM 1620 HA AGLN A 167 83.021 14.288 1.932 0.50 0.00 H 1650 | ATOM 1621 HA BGLN A 167 82.971 14.252 1.939 0.50 0.00 H 1651 | ATOM 1622 HB3AGLN A 167 84.369 16.395 1.880 0.50 0.00 H 1652 | ATOM 1623 HB3BGLN A 167 84.097 16.718 1.701 0.50 0.00 H 1653 | ATOM 1624 HB2AGLN A 167 83.608 16.837 0.377 0.50 0.00 H 1654 | ATOM 1625 HB2BGLN A 167 83.860 16.354 0.023 0.50 0.00 H 1655 | ATOM 1626 HG3AGLN A 167 84.670 14.614 -0.619 0.50 0.00 H 1656 | ATOM 1627 HG3BGLN A 167 85.994 15.501 0.413 0.50 0.00 H 1657 | ATOM 1628 HG2AGLN A 167 85.361 14.457 0.883 0.50 0.00 H 1658 | ATOM 1629 HG2BGLN A 167 85.000 14.067 0.544 0.50 0.00 H 1659 | ATOM 1630 HE22AGLN A 167 88.075 16.531 0.397 0.50 0.00 H 1660 | ATOM 1631 HE22BGLN A 167 85.638 13.491 3.979 0.50 0.00 H 1661 | ATOM 1632 HE21AGLN A 167 87.267 15.327 1.368 0.50 0.00 H 1662 | ATOM 1633 HE21BGLN A 167 84.681 13.064 2.578 0.50 0.00 H 1663 | ATOM 1634 N THR A 168 80.973 16.835 1.547 1.00 18.78 N 1664 | ATOM 1635 CA THR A 168 80.012 17.683 2.259 1.00 18.93 C 1665 | ATOM 1636 C THR A 168 78.975 16.859 3.030 1.00 21.66 C 1666 | ATOM 1637 O THR A 168 78.686 17.130 4.204 1.00 19.76 O 1667 | ATOM 1638 CB THR A 168 79.317 18.671 1.287 1.00 20.81 C 1668 | ATOM 1639 OG1 THR A 168 80.320 19.471 0.652 1.00 22.92 O 1669 | ATOM 1640 CG2 THR A 168 78.373 19.588 2.042 1.00 18.38 C 1670 | ATOM 1641 H THR A 168 81.029 16.925 0.541 1.00 0.00 H 1671 | ATOM 1642 HA THR A 168 80.574 18.266 2.992 1.00 0.00 H 1672 | ATOM 1643 HB THR A 168 78.779 18.119 0.519 1.00 0.00 H 1673 | ATOM 1644 HG1 THR A 168 80.844 18.908 0.071 1.00 0.00 H 1674 | ATOM 1645 HG21 THR A 168 78.007 20.385 1.394 1.00 0.00 H 1675 | ATOM 1646 HG22 THR A 168 77.491 19.063 2.411 1.00 0.00 H 1676 | ATOM 1647 HG23 THR A 168 78.865 20.062 2.892 1.00 0.00 H 1677 | ATOM 1648 N LEU A 169 78.428 15.841 2.372 1.00 17.90 N 1678 | ATOM 1649 CA LEU A 169 77.417 14.991 2.983 1.00 16.69 C 1679 | ATOM 1650 C LEU A 169 78.024 14.140 4.089 1.00 17.17 C 1680 | ATOM 1651 O LEU A 169 77.416 13.929 5.141 1.00 18.17 O 1681 | ATOM 1652 CB LEU A 169 76.787 14.086 1.931 1.00 14.78 C 1682 | ATOM 1653 CG LEU A 169 75.995 14.815 0.836 1.00 22.15 C 1683 | ATOM 1654 CD1 LEU A 169 75.687 13.870 -0.305 1.00 20.41 C 1684 | ATOM 1655 CD2 LEU A 169 74.711 15.382 1.424 1.00 25.85 C 1685 | ATOM 1656 H LEU A 169 78.695 15.637 1.417 1.00 0.00 H 1686 | ATOM 1657 HA LEU A 169 76.644 15.614 3.434 1.00 0.00 H 1687 | ATOM 1658 HB3 LEU A 169 76.149 13.335 2.400 1.00 0.00 H 1688 | ATOM 1659 HB2 LEU A 169 77.600 13.535 1.459 1.00 0.00 H 1689 | ATOM 1660 HG LEU A 169 76.584 15.640 0.439 1.00 0.00 H 1690 | ATOM 1661 HD11 LEU A 169 75.766 14.391 -1.259 1.00 0.00 H 1691 | ATOM 1662 HD12 LEU A 169 76.373 13.024 -0.350 1.00 0.00 H 1692 | ATOM 1663 HD13 LEU A 169 74.679 13.460 -0.238 1.00 0.00 H 1693 | ATOM 1664 HD21 LEU A 169 74.053 15.719 0.623 1.00 0.00 H 1694 | ATOM 1665 HD22 LEU A 169 74.158 14.642 2.002 1.00 0.00 H 1695 | ATOM 1666 HD23 LEU A 169 74.904 16.245 2.061 1.00 0.00 H 1696 | ATOM 1667 N GLU A 170 79.229 13.642 3.847 1.00 17.44 N 1697 | ATOM 1668 CA GLU A 170 79.880 12.800 4.842 1.00 15.74 C 1698 | ATOM 1669 C GLU A 170 80.253 13.580 6.108 1.00 19.96 C 1699 | ATOM 1670 O GLU A 170 80.206 13.041 7.212 1.00 18.88 O 1700 | ATOM 1671 CB GLU A 170 81.099 12.090 4.261 1.00 16.77 C 1701 | ATOM 1672 CG GLU A 170 81.636 11.041 5.217 1.00 18.63 C 1702 | ATOM 1673 CD GLU A 170 82.542 10.032 4.564 1.00 27.29 C 1703 | ATOM 1674 OE1 GLU A 170 83.376 10.442 3.747 1.00 24.07 O 1704 | ATOM 1675 OE2 GLU A 170 82.419 8.827 4.890 1.00 32.33 O1- 1705 | ATOM 1676 H GLU A 170 79.708 13.801 2.969 1.00 0.00 H 1706 | ATOM 1677 HA GLU A 170 79.165 12.022 5.102 1.00 0.00 H 1707 | ATOM 1678 HB3 GLU A 170 81.880 12.812 4.016 1.00 0.00 H 1708 | ATOM 1679 HB2 GLU A 170 80.818 11.621 3.317 1.00 0.00 H 1709 | ATOM 1680 HG3 GLU A 170 80.810 10.493 5.673 1.00 0.00 H 1710 | ATOM 1681 HG2 GLU A 170 82.187 11.508 6.033 1.00 0.00 H 1711 | ATOM 1682 N LYS A 171 80.613 14.852 5.941 1.00 19.73 N 1712 | ATOM 1683 CA LYS A 171 80.879 15.711 7.085 1.00 21.92 C 1713 | ATOM 1684 C LYS A 171 79.639 15.773 7.965 1.00 20.72 C 1714 | ATOM 1685 O LYS A 171 79.729 15.673 9.187 1.00 20.06 O 1715 | ATOM 1686 CB LYS A 171 81.244 17.130 6.628 1.00 24.35 C 1716 | ATOM 1687 CG LYS A 171 81.369 18.129 7.780 1.00 38.06 C 1717 | ATOM 1688 CD LYS A 171 81.892 19.480 7.286 1.00 35.41 C 1718 | ATOM 1689 CE LYS A 171 82.276 20.411 8.436 1.00 51.81 C 1719 | ATOM 1690 NZ LYS A 171 81.134 21.240 8.931 1.00 61.41 N1+ 1720 | ATOM 1691 H LYS A 171 80.684 15.258 5.017 1.00 0.00 H 1721 | ATOM 1692 HA LYS A 171 81.708 15.291 7.660 1.00 0.00 H 1722 | ATOM 1693 HB3 LYS A 171 80.501 17.507 5.927 1.00 0.00 H 1723 | ATOM 1694 HB2 LYS A 171 82.182 17.083 6.074 1.00 0.00 H 1724 | ATOM 1695 HG3 LYS A 171 82.041 17.722 8.536 1.00 0.00 H 1725 | ATOM 1696 HG2 LYS A 171 80.410 18.300 8.270 1.00 0.00 H 1726 | ATOM 1697 HD3 LYS A 171 81.148 19.955 6.645 1.00 0.00 H 1727 | ATOM 1698 HD2 LYS A 171 82.769 19.320 6.658 1.00 0.00 H 1728 | ATOM 1699 HE3 LYS A 171 83.029 21.113 8.076 1.00 0.00 H 1729 | ATOM 1700 HE2 LYS A 171 82.733 19.866 9.263 1.00 0.00 H 1730 | ATOM 1701 HZ1 LYS A 171 81.471 21.896 9.622 1.00 0.00 H 1731 | ATOM 1702 HZ2 LYS A 171 80.714 21.743 8.163 1.00 0.00 H 1732 | ATOM 1703 HZ3 LYS A 171 80.448 20.636 9.365 1.00 0.00 H 1733 | ATOM 1704 N ILE A 172 78.477 15.953 7.338 1.00 18.54 N 1734 | ATOM 1705 CA ILE A 172 77.222 15.997 8.082 1.00 20.49 C 1735 | ATOM 1706 C ILE A 172 76.930 14.639 8.725 1.00 18.46 C 1736 | ATOM 1707 O ILE A 172 76.510 14.550 9.886 1.00 19.66 O 1737 | ATOM 1708 CB ILE A 172 76.037 16.431 7.176 1.00 20.58 C 1738 | ATOM 1709 CG1 ILE A 172 76.249 17.868 6.689 1.00 25.90 C 1739 | ATOM 1710 CG2 ILE A 172 74.723 16.300 7.931 1.00 23.31 C 1740 | ATOM 1711 CD1 ILE A 172 75.402 18.230 5.469 1.00 26.43 C 1741 | ATOM 1712 H ILE A 172 78.433 16.034 6.331 1.00 0.00 H 1742 | ATOM 1713 HA ILE A 172 77.321 16.729 8.884 1.00 0.00 H 1743 | ATOM 1714 HB ILE A 172 76.001 15.781 6.303 1.00 0.00 H 1744 | ATOM 1715 HG13 ILE A 172 77.290 18.036 6.414 1.00 0.00 H 1745 | ATOM 1716 HG12 ILE A 172 76.048 18.569 7.500 1.00 0.00 H 1746 | ATOM 1717 HG21 ILE A 172 73.901 16.725 7.356 1.00 0.00 H 1747 | ATOM 1718 HG22 ILE A 172 74.437 15.264 8.118 1.00 0.00 H 1748 | ATOM 1719 HG23 ILE A 172 74.753 16.824 8.887 1.00 0.00 H 1749 | ATOM 1720 HD11 ILE A 172 75.783 19.131 4.987 1.00 0.00 H 1750 | ATOM 1721 HD12 ILE A 172 75.407 17.435 4.723 1.00 0.00 H 1751 | ATOM 1722 HD13 ILE A 172 74.367 18.420 5.753 1.00 0.00 H 1752 | ATOM 1723 N PHE A 173 77.161 13.575 7.967 1.00 19.96 N 1753 | ATOM 1724 CA PHE A 173 77.011 12.232 8.500 1.00 20.43 C 1754 | ATOM 1725 C PHE A 173 77.811 12.076 9.803 1.00 19.26 C 1755 | ATOM 1726 O PHE A 173 77.277 11.621 10.823 1.00 21.05 O 1756 | ATOM 1727 CB PHE A 173 77.435 11.202 7.442 1.00 17.73 C 1757 | ATOM 1728 CG PHE A 173 77.574 9.801 7.967 1.00 18.82 C 1758 | ATOM 1729 CD1 PHE A 173 76.452 9.019 8.214 1.00 19.88 C 1759 | ATOM 1730 CD2 PHE A 173 78.834 9.253 8.180 1.00 22.18 C 1760 | ATOM 1731 CE1 PHE A 173 76.582 7.720 8.683 1.00 22.95 C 1761 | ATOM 1732 CE2 PHE A 173 78.970 7.952 8.647 1.00 23.54 C 1762 | ATOM 1733 CZ PHE A 173 77.837 7.184 8.900 1.00 20.69 C 1763 | ATOM 1734 H PHE A 173 77.479 13.672 7.011 1.00 0.00 H 1764 | ATOM 1735 HA PHE A 173 75.957 12.070 8.735 1.00 0.00 H 1765 | ATOM 1736 HB3 PHE A 173 78.383 11.476 7.003 1.00 0.00 H 1766 | ATOM 1737 HB2 PHE A 173 76.718 11.197 6.622 1.00 0.00 H 1767 | ATOM 1738 HD1 PHE A 173 75.472 9.423 8.016 1.00 0.00 H 1768 | ATOM 1739 HD2 PHE A 173 79.720 9.837 7.980 1.00 0.00 H 1769 | ATOM 1740 HE1 PHE A 173 75.702 7.125 8.876 1.00 0.00 H 1770 | ATOM 1741 HE2 PHE A 173 79.954 7.535 8.808 1.00 0.00 H 1771 | ATOM 1742 HZ PHE A 173 77.939 6.170 9.259 1.00 0.00 H 1772 | ATOM 1743 N LEU A 174 79.087 12.460 9.785 1.00 14.32 N 1773 | ATOM 1744 CA LEU A 174 79.918 12.277 10.978 1.00 18.94 C 1774 | ATOM 1745 C LEU A 174 79.475 13.170 12.130 1.00 22.66 C 1775 | ATOM 1746 O LEU A 174 79.504 12.754 13.293 1.00 20.66 O 1776 | ATOM 1747 CB LEU A 174 81.395 12.509 10.656 1.00 20.10 C 1777 | ATOM 1748 CG LEU A 174 81.973 11.449 9.717 1.00 22.98 C 1778 | ATOM 1749 CD1 LEU A 174 83.327 11.872 9.191 1.00 26.78 C 1779 | ATOM 1750 CD2 LEU A 174 82.080 10.108 10.443 1.00 24.98 C 1780 | ATOM 1751 H LEU A 174 79.522 12.823 8.945 1.00 0.00 H 1781 | ATOM 1752 HA LEU A 174 79.803 11.247 11.320 1.00 0.00 H 1782 | ATOM 1753 HB3 LEU A 174 81.990 12.548 11.571 1.00 0.00 H 1783 | ATOM 1754 HB2 LEU A 174 81.490 13.496 10.199 1.00 0.00 H 1784 | ATOM 1755 HG LEU A 174 81.318 11.330 8.855 1.00 0.00 H 1785 | ATOM 1756 HD11 LEU A 174 83.464 11.532 8.164 1.00 0.00 H 1786 | ATOM 1757 HD12 LEU A 174 83.446 12.956 9.182 1.00 0.00 H 1787 | ATOM 1758 HD13 LEU A 174 84.151 11.469 9.782 1.00 0.00 H 1788 | ATOM 1759 HD21 LEU A 174 83.012 9.585 10.226 1.00 0.00 H 1789 | ATOM 1760 HD22 LEU A 174 82.014 10.208 11.527 1.00 0.00 H 1790 | ATOM 1761 HD23 LEU A 174 81.273 9.444 10.133 1.00 0.00 H 1791 | ATOM 1762 N GLN A 175 79.077 14.400 11.809 1.00 21.84 N 1792 | ATOM 1763 CA GLN A 175 78.650 15.322 12.840 1.00 22.89 C 1793 | ATOM 1764 C GLN A 175 77.429 14.760 13.542 1.00 25.22 C 1794 | ATOM 1765 O GLN A 175 77.344 14.809 14.770 1.00 24.21 O 1795 | ATOM 1766 CB GLN A 175 78.364 16.708 12.259 1.00 23.69 C 1796 | ATOM 1767 CG GLN A 175 79.613 17.484 11.925 1.00 32.72 C 1797 | ATOM 1768 CD GLN A 175 79.317 18.770 11.166 1.00 43.47 C 1798 | ATOM 1769 OE1 GLN A 175 80.102 19.718 11.199 1.00 49.34 O 1799 | ATOM 1770 NE2 GLN A 175 78.183 18.802 10.473 1.00 36.44 N 1800 | ATOM 1771 H GLN A 175 79.083 14.722 10.850 1.00 0.00 H 1801 | ATOM 1772 HA GLN A 175 79.447 15.416 13.581 1.00 0.00 H 1802 | ATOM 1773 HB3 GLN A 175 77.770 17.294 12.964 1.00 0.00 H 1803 | ATOM 1774 HB2 GLN A 175 77.732 16.550 11.384 1.00 0.00 H 1804 | ATOM 1775 HG3 GLN A 175 80.301 16.887 11.328 1.00 0.00 H 1805 | ATOM 1776 HG2 GLN A 175 80.147 17.733 12.843 1.00 0.00 H 1806 | ATOM 1777 HE22 GLN A 175 77.924 19.627 9.953 1.00 0.00 H 1807 | ATOM 1778 HE21 GLN A 175 77.565 18.004 10.475 1.00 0.00 H 1808 | ATOM 1779 N LYS A 176 76.492 14.212 12.774 1.00 22.30 N 1809 | ATOM 1780 CA LYS A 176 75.286 13.649 13.377 1.00 24.23 C 1810 | ATOM 1781 C LYS A 176 75.588 12.355 14.143 1.00 28.58 C 1811 | ATOM 1782 O LYS A 176 75.038 12.115 15.217 1.00 24.13 O 1812 | ATOM 1783 CB LYS A 176 74.188 13.428 12.333 1.00 22.25 C 1813 | ATOM 1784 CG LYS A 176 73.767 14.682 11.594 1.00 33.37 C 1814 | ATOM 1785 CD LYS A 176 73.182 15.733 12.537 1.00 35.84 C 1815 | ATOM 1786 CE LYS A 176 72.647 16.924 11.747 1.00 36.81 C 1816 | ATOM 1787 NZ LYS A 176 71.972 17.925 12.622 1.00 51.96 N1+ 1817 | ATOM 1788 H LYS A 176 76.586 14.175 11.766 1.00 0.00 H 1818 | ATOM 1789 HA LYS A 176 74.906 14.346 14.125 1.00 0.00 H 1819 | ATOM 1790 HB3 LYS A 176 73.313 13.002 12.824 1.00 0.00 H 1820 | ATOM 1791 HB2 LYS A 176 74.542 12.706 11.596 1.00 0.00 H 1821 | ATOM 1792 HG3 LYS A 176 73.030 14.411 10.837 1.00 0.00 H 1822 | ATOM 1793 HG2 LYS A 176 74.590 15.141 11.063 1.00 0.00 H 1823 | ATOM 1794 HD3 LYS A 176 73.944 16.097 13.226 1.00 0.00 H 1824 | ATOM 1795 HD2 LYS A 176 72.389 15.295 13.144 1.00 0.00 H 1825 | ATOM 1796 HE3 LYS A 176 71.925 16.587 11.002 1.00 0.00 H 1826 | ATOM 1797 HE2 LYS A 176 73.457 17.416 11.207 1.00 0.00 H 1827 | ATOM 1798 HZ1 LYS A 176 71.632 18.692 12.060 1.00 0.00 H 1828 | ATOM 1799 HZ2 LYS A 176 71.196 17.489 13.099 1.00 0.00 H 1829 | ATOM 1800 HZ3 LYS A 176 72.629 18.275 13.305 1.00 0.00 H 1830 | ATOM 1801 N VAL A 177 76.476 11.528 13.602 1.00 20.41 N 1831 | ATOM 1802 CA VAL A 177 76.811 10.263 14.245 1.00 22.09 C 1832 | ATOM 1803 C VAL A 177 77.523 10.456 15.592 1.00 24.19 C 1833 | ATOM 1804 O VAL A 177 77.404 9.619 16.490 1.00 25.85 O 1834 | ATOM 1805 CB VAL A 177 77.656 9.365 13.309 1.00 24.86 C 1835 | ATOM 1806 CG1 VAL A 177 78.577 8.454 14.112 1.00 29.06 C 1836 | ATOM 1807 CG2 VAL A 177 76.751 8.561 12.378 1.00 27.38 C 1837 | ATOM 1808 H VAL A 177 76.913 11.733 12.712 1.00 0.00 H 1838 | ATOM 1809 HA VAL A 177 75.876 9.741 14.462 1.00 0.00 H 1839 | ATOM 1810 HB VAL A 177 78.293 9.996 12.689 1.00 0.00 H 1840 | ATOM 1811 HG11 VAL A 177 79.102 7.793 13.425 1.00 0.00 H 1841 | ATOM 1812 HG12 VAL A 177 79.382 8.976 14.632 1.00 0.00 H 1842 | ATOM 1813 HG13 VAL A 177 78.042 7.807 14.806 1.00 0.00 H 1843 | ATOM 1814 HG21 VAL A 177 77.339 7.956 11.688 1.00 0.00 H 1844 | ATOM 1815 HG22 VAL A 177 76.101 7.885 12.935 1.00 0.00 H 1845 | ATOM 1816 HG23 VAL A 177 76.117 9.215 11.779 1.00 0.00 H 1846 | ATOM 1817 N ALA A 178 78.249 11.561 15.738 1.00 27.90 N 1847 | ATOM 1818 CA ALA A 178 78.927 11.863 17.002 1.00 24.20 C 1848 | ATOM 1819 C ALA A 178 77.932 12.036 18.149 1.00 27.70 C 1849 | ATOM 1820 O ALA A 178 78.306 11.943 19.323 1.00 28.34 O 1850 | ATOM 1821 CB ALA A 178 79.795 13.108 16.868 1.00 24.02 C 1851 | ATOM 1822 H ALA A 178 78.355 12.221 14.978 1.00 0.00 H 1852 | ATOM 1823 HA ALA A 178 79.579 11.023 17.250 1.00 0.00 H 1853 | ATOM 1824 HB1 ALA A 178 80.336 13.318 17.791 1.00 0.00 H 1854 | ATOM 1825 HB2 ALA A 178 80.536 12.983 16.078 1.00 0.00 H 1855 | ATOM 1826 HB3 ALA A 178 79.199 13.988 16.624 1.00 0.00 H 1856 | ATOM 1827 N SER A 179 76.671 12.286 17.812 1.00 21.37 N 1857 | ATOM 1828 CA SER A 179 75.632 12.457 18.834 1.00 27.60 C 1858 | ATOM 1829 C SER A 179 74.591 11.332 18.885 1.00 29.07 C 1859 | ATOM 1830 O SER A 179 73.565 11.468 19.549 1.00 26.76 O 1860 | ATOM 1831 CB SER A 179 74.945 13.819 18.675 1.00 28.11 C 1861 | ATOM 1832 OG SER A 179 75.868 14.864 18.926 1.00 36.76 O 1862 | ATOM 1833 H SER A 179 76.393 12.361 16.843 1.00 0.00 H 1863 | ATOM 1834 HA SER A 179 76.052 12.457 19.841 1.00 0.00 H 1864 | ATOM 1835 HB3 SER A 179 74.115 13.943 19.371 1.00 0.00 H 1865 | ATOM 1836 HB2 SER A 179 74.543 13.938 17.669 1.00 0.00 H 1866 | ATOM 1837 HG SER A 179 75.414 15.704 18.830 1.00 0.00 H 1867 | ATOM 1838 N MET A 180 74.850 10.227 18.190 1.00 29.06 N 1868 | ATOM 1839 CA MET A 180 73.948 9.069 18.209 1.00 23.02 C 1869 | ATOM 1840 C MET A 180 73.947 8.396 19.589 1.00 22.92 C 1870 | ATOM 1841 O MET A 180 74.978 8.358 20.255 1.00 27.96 O 1871 | ATOM 1842 CB MET A 180 74.392 8.050 17.150 1.00 27.97 C 1872 | ATOM 1843 CG MET A 180 73.618 6.728 17.135 1.00 29.28 C 1873 | ATOM 1844 SD MET A 180 74.162 5.599 15.805 1.00 30.73 S 1874 | ATOM 1845 CE MET A 180 75.925 5.606 16.120 1.00 32.12 C 1875 | ATOM 1846 H MET A 180 75.711 10.137 17.667 1.00 0.00 H 1876 | ATOM 1847 HA MET A 180 72.963 9.436 17.931 1.00 0.00 H 1877 | ATOM 1848 HB3 MET A 180 75.450 7.854 17.316 1.00 0.00 H 1878 | ATOM 1849 HB2 MET A 180 74.329 8.510 16.163 1.00 0.00 H 1879 | ATOM 1850 HG3 MET A 180 72.574 6.921 16.905 1.00 0.00 H 1880 | ATOM 1851 HG2 MET A 180 73.679 6.177 18.065 1.00 0.00 H 1881 | ATOM 1852 HE1 MET A 180 76.368 4.679 15.768 1.00 0.00 H 1882 | ATOM 1853 HE2 MET A 180 76.404 6.446 15.621 1.00 0.00 H 1883 | ATOM 1854 HE3 MET A 180 76.126 5.660 17.190 1.00 0.00 H 1884 | ATOM 1855 N PRO A 181 72.789 7.864 20.018 1.00 31.47 N 1885 | ATOM 1856 CA PRO A 181 72.716 7.144 21.300 1.00 35.38 C 1886 | ATOM 1857 C PRO A 181 73.753 6.029 21.346 1.00 36.98 C 1887 | ATOM 1858 O PRO A 181 73.971 5.366 20.331 1.00 32.39 O 1888 | ATOM 1859 CB PRO A 181 71.305 6.554 21.288 1.00 35.18 C 1889 | ATOM 1860 CG PRO A 181 70.518 7.495 20.440 1.00 34.78 C 1890 | ATOM 1861 CD PRO A 181 71.473 7.950 19.361 1.00 30.79 C 1891 | ATOM 1862 HA PRO A 181 72.841 7.855 22.119 1.00 0.00 H 1892 | ATOM 1863 HB3 PRO A 181 70.887 6.452 22.290 1.00 0.00 H 1893 | ATOM 1864 HB2 PRO A 181 71.291 5.569 20.819 1.00 0.00 H 1894 | ATOM 1865 HG3 PRO A 181 70.229 8.356 21.044 1.00 0.00 H 1895 | ATOM 1866 HG2 PRO A 181 69.603 7.053 20.042 1.00 0.00 H 1896 | ATOM 1867 HD2 PRO A 181 71.388 7.254 18.535 1.00 0.00 H 1897 | ATOM 1868 HD3 PRO A 181 71.206 8.952 19.027 1.00 0.00 H 1898 | ATOM 1869 N GLN A 182 74.372 5.822 22.506 1.00 35.84 N 1899 | ATOM 1870 CA GLN A 182 75.570 4.987 22.597 1.00 50.22 C 1900 | ATOM 1871 C GLN A 182 75.277 3.500 22.740 1.00 56.78 C 1901 | ATOM 1872 O GLN A 182 76.020 2.668 22.218 1.00 56.25 O 1902 | ATOM 1873 CB GLN A 182 76.462 5.441 23.755 1.00 47.73 C 1903 | ATOM 1874 CG GLN A 182 76.131 4.793 25.088 1.00 62.07 C 1904 | ATOM 1875 CD GLN A 182 77.283 4.871 26.070 1.00 57.53 C 1905 | ATOM 1876 OE1 GLN A 182 77.187 5.532 27.104 1.00 65.64 O 1906 | ATOM 1877 NE2 GLN A 182 78.382 4.196 25.748 1.00 48.64 N 1907 | ATOM 1878 H GLN A 182 74.140 6.378 23.316 1.00 0.00 H 1908 | ATOM 1879 HA GLN A 182 76.151 5.119 21.681 1.00 0.00 H 1909 | ATOM 1880 HB3 GLN A 182 76.448 6.528 23.849 1.00 0.00 H 1910 | ATOM 1881 HB2 GLN A 182 77.487 5.194 23.471 1.00 0.00 H 1911 | ATOM 1882 HG3 GLN A 182 75.977 3.718 25.094 1.00 0.00 H 1912 | ATOM 1883 HG2 GLN A 182 75.233 5.239 25.518 1.00 0.00 H 1913 | ATOM 1884 HE22 GLN A 182 79.180 4.210 26.366 1.00 0.00 H 1914 | ATOM 1885 HE21 GLN A 182 78.424 3.661 24.893 1.00 0.00 H 1915 | ATOM 1886 N GLU A 183 74.203 3.171 23.451 1.00 59.95 N 1916 | ATOM 1887 CA GLU A 183 73.833 1.780 23.682 1.00 69.31 C 1917 | ATOM 1888 C GLU A 183 72.630 1.380 22.843 1.00 64.06 C 1918 | ATOM 1889 O GLU A 183 71.593 2.047 22.867 1.00 60.50 O 1919 | ATOM 1890 CB GLU A 183 73.547 1.523 25.165 1.00 68.01 C 1920 | ATOM 1891 CG GLU A 183 74.722 0.930 25.931 1.00 74.67 C 1921 | ATOM 1892 CD GLU A 183 74.282 -0.063 26.991 1.00 89.33 C 1922 | ATOM 1893 OE1 GLU A 183 73.777 0.376 28.047 1.00 84.49 O 1923 | ATOM 1894 OE2 GLU A 183 74.436 -1.284 26.763 1.00 85.61 O1- 1924 | ATOM 1895 H GLU A 183 73.606 3.882 23.847 1.00 0.00 H 1925 | ATOM 1896 HA GLU A 183 74.637 1.105 23.382 1.00 0.00 H 1926 | ATOM 1897 HB3 GLU A 183 72.681 0.864 25.272 1.00 0.00 H 1927 | ATOM 1898 HB2 GLU A 183 73.244 2.450 25.655 1.00 0.00 H 1928 | ATOM 1899 HG3 GLU A 183 75.307 1.723 26.398 1.00 0.00 H 1929 | ATOM 1900 HG2 GLU A 183 75.408 0.404 25.267 1.00 0.00 H 1930 | ATOM 1901 N GLU A 184 72.772 0.284 22.106 1.00 57.09 N 1931 | ATOM 1902 CA GLU A 184 71.700 -0.184 21.238 1.00 63.46 C 1932 | ATOM 1903 C GLU A 184 70.512 -0.704 22.055 1.00 71.42 C 1933 | ATOM 1904 O GLU A 184 70.442 -1.885 22.400 1.00 73.11 O 1934 | ATOM 1905 CB GLU A 184 72.218 -1.243 20.256 1.00 58.94 C 1935 | ATOM 1906 CG GLU A 184 71.271 -1.525 19.095 1.00 64.79 C 1936 | ATOM 1907 CD GLU A 184 71.934 -1.411 17.723 1.00 60.67 C 1937 | ATOM 1908 OE1 GLU A 184 73.170 -1.218 17.651 1.00 43.42 O 1938 | ATOM 1909 OE2 GLU A 184 71.206 -1.513 16.710 1.00 58.98 O1- 1939 | ATOM 1910 H GLU A 184 73.632 -0.246 22.113 1.00 0.00 H 1940 | ATOM 1911 HA GLU A 184 71.369 0.671 20.646 1.00 0.00 H 1941 | ATOM 1912 HB3 GLU A 184 72.402 -2.182 20.781 1.00 0.00 H 1942 | ATOM 1913 HB2 GLU A 184 73.217 -0.934 19.954 1.00 0.00 H 1943 | ATOM 1914 HG3 GLU A 184 70.572 -0.694 19.065 1.00 0.00 H 1944 | ATOM 1915 HG2 GLU A 184 70.659 -2.329 19.303 1.00 0.00 H 1945 | ATOM 1916 N GLN A 185 69.591 0.201 22.371 1.00 71.70 N 1946 | ATOM 1917 CA GLN A 185 68.375 -0.142 23.096 1.00 58.35 C 1947 | ATOM 1918 C GLN A 185 67.338 -0.681 22.125 1.00 66.58 C 1948 | ATOM 1919 O GLN A 185 66.534 0.082 21.585 1.00 58.09 O 1949 | ATOM 1920 CB GLN A 185 67.805 1.093 23.798 1.00 63.85 C 1950 | ATOM 1921 CG GLN A 185 68.811 1.864 24.636 1.00 67.06 C 1951 | ATOM 1922 CD GLN A 185 68.736 1.523 26.113 1.00 75.10 C 1952 | ATOM 1923 OE1 GLN A 185 67.648 1.377 26.677 1.00 72.71 O 1953 | ATOM 1924 NE2 GLN A 185 69.896 1.396 26.750 1.00 74.62 N 1954 | ATOM 1925 H GLN A 185 69.676 1.154 22.039 1.00 0.00 H 1955 | ATOM 1926 HA GLN A 185 68.585 -0.894 23.860 1.00 0.00 H 1956 | ATOM 1927 HB3 GLN A 185 66.919 0.814 24.370 1.00 0.00 H 1957 | ATOM 1928 HB2 GLN A 185 67.423 1.800 23.065 1.00 0.00 H 1958 | ATOM 1929 HG3 GLN A 185 68.596 2.930 24.563 1.00 0.00 H 1959 | ATOM 1930 HG2 GLN A 185 69.831 1.735 24.315 1.00 0.00 H 1960 | ATOM 1931 HE22 GLN A 185 69.911 1.163 27.732 1.00 0.00 H 1961 | ATOM 1932 HE21 GLN A 185 70.771 1.516 26.260 1.00 0.00 H 1962 | ATOM 1933 N GLU A 186 67.362 -1.992 21.896 1.00 68.68 N 1963 | ATOM 1934 CA GLU A 186 66.359 -2.629 21.051 1.00 67.96 C 1964 | ATOM 1935 C GLU A 186 64.974 -2.383 21.644 1.00 73.26 C 1965 | ATOM 1936 O GLU A 186 64.797 -2.421 22.863 1.00 76.53 O 1966 | ATOM 1937 CB GLU A 186 66.639 -4.128 20.908 1.00 68.00 C 1967 | ATOM 1938 CG GLU A 186 65.486 -5.024 21.333 1.00 81.84 C 1968 | ATOM 1939 CD GLU A 186 65.094 -6.026 20.259 1.00 92.58 C 1969 | ATOM 1940 OE1 GLU A 186 65.600 -7.170 20.295 1.00 90.36 O 1970 | ATOM 1941 OE2 GLU A 186 64.276 -5.668 19.381 1.00 80.90 O1- 1971 | ATOM 1942 H GLU A 186 68.042 -2.585 22.351 1.00 0.00 H 1972 | ATOM 1943 HA GLU A 186 66.397 -2.170 20.066 1.00 0.00 H 1973 | ATOM 1944 HB3 GLU A 186 67.532 -4.411 21.469 1.00 0.00 H 1974 | ATOM 1945 HB2 GLU A 186 66.897 -4.305 19.865 1.00 0.00 H 1975 | ATOM 1946 HG3 GLU A 186 64.519 -4.685 21.690 1.00 0.00 H 1976 | ATOM 1947 HG2 GLU A 186 65.847 -5.605 22.183 1.00 0.00 H 1977 | ATOM 1948 N LEU A 187 63.998 -2.119 20.781 1.00 74.53 N 1978 | ATOM 1949 CA LEU A 187 62.662 -1.739 21.230 1.00 71.58 C 1979 | ATOM 1950 C LEU A 187 61.608 -2.730 20.742 1.00 78.48 C 1980 | ATOM 1951 O LEU A 187 61.748 -3.327 19.673 1.00 78.70 O 1981 | ATOM 1952 CB LEU A 187 62.325 -0.330 20.735 1.00 68.56 C 1982 | ATOM 1953 CG LEU A 187 63.538 0.581 20.501 1.00 71.80 C 1983 | ATOM 1954 CD1 LEU A 187 63.402 1.350 19.186 1.00 59.89 C 1984 | ATOM 1955 CD2 LEU A 187 63.784 1.524 21.685 1.00 62.19 C 1985 | ATOM 1956 H LEU A 187 64.177 -2.078 19.783 1.00 0.00 H 1986 | ATOM 1957 HA LEU A 187 62.569 -1.716 22.318 1.00 0.00 H 1987 | ATOM 1958 HXT LEU A 187 60.731 -2.849 21.378 1.00 0.00 H 1988 | ATOM 1959 HB3 LEU A 187 61.640 0.157 21.431 1.00 0.00 H 1989 | ATOM 1960 HB2 LEU A 187 61.764 -0.396 19.799 1.00 0.00 H 1990 | ATOM 1961 HG LEU A 187 64.472 0.076 20.362 1.00 0.00 H 1991 | ATOM 1962 HD11 LEU A 187 63.848 2.334 19.303 1.00 0.00 H 1992 | ATOM 1963 HD12 LEU A 187 63.907 0.883 18.357 1.00 0.00 H 1993 | ATOM 1964 HD13 LEU A 187 62.365 1.510 18.893 1.00 0.00 H 1994 | ATOM 1965 HD21 LEU A 187 64.740 2.040 21.590 1.00 0.00 H 1995 | ATOM 1966 HD22 LEU A 187 63.006 2.285 21.754 1.00 0.00 H 1996 | ATOM 1967 HD23 LEU A 187 63.800 0.975 22.627 1.00 0.00 H 1997 | CONECT 1950 1958 1998 | CONECT 1958 1950 1999 | END 2000 | --------------------------------------------------------------------------------