├── .gitignore ├── LICENSE ├── README.md ├── setup.py └── tmscoring ├── __init__.py ├── out.pdb ├── pdb1_pdb2.pdb ├── tests ├── pdb1.pdb ├── pdb2.pdb ├── pdbrep_1.pdb ├── pdbrep_2.pdb └── test.py └── tmscore.py /.gitignore: -------------------------------------------------------------------------------- 1 | .idea/ 2 | *.pyc 3 | *.swp 4 | .#* 5 | [#]*# 6 | *~ 7 | *$ 8 | *.bak 9 | .idea/* 10 | *.kdev4 11 | *.org 12 | .project 13 | .pydevproject 14 | *.rej 15 | .settings/ 16 | .*.sw[nop] 17 | .sw[nop] 18 | *.tmp 19 | *.vim 20 | tags 21 | 22 | build/ 23 | dist/ 24 | tmscoring.egg-info/ 25 | 26 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | Copyright (c) 2015, 2 | All rights reserved. 3 | 4 | Redistribution and use in source and binary forms, with or without 5 | modification, are permitted provided that the following conditions are met: 6 | 7 | * Redistributions of source code must retain the above copyright notice, this 8 | list of conditions and the following disclaimer. 9 | 10 | * Redistributions in binary form must reproduce the above copyright notice, 11 | this list of conditions and the following disclaimer in the documentation 12 | and/or other materials provided with the distribution. 13 | 14 | * Neither the name of tmscoring nor the names of its 15 | contributors may be used to endorse or promote products derived from 16 | this software without specific prior written permission. 17 | 18 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 19 | AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 20 | IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 21 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 22 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 23 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 24 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 25 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 26 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 27 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 28 | 29 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # tmscoring 2 | Python implementation of the [TMscore][2] program to compare structures of the same protein. 3 | 4 | ## Usage: 5 | We provide three classes, `TMscoring`, `Sscoring`, and `RMSDscoring`, that only differ in their default 6 | optimisation score. 7 | 8 | They are initialised with the file paths to two PDB files: 9 | 10 | ``` 11 | alignment = tmscoring.TMscoring('structure1.pdb', 'structure2.pdb') 12 | 13 | # Find the optimal alignment 14 | alignment.optimise() 15 | 16 | # Get the TM score: 17 | alignment.tmscore(**alignment.get_current_values()) 18 | 19 | # Get the TM local scores: 20 | alignment.tmscore_samples(**alignment.get_current_values()) 21 | 22 | # RMSD of the protein aligned according to TM score 23 | alignment.rmsd(**alignment.get_current_values()) 24 | 25 | # Returns the transformation matrix between both structures: 26 | alignment.get_matrix(**alignment.get_current_values()) 27 | 28 | # Save the aligned files: 29 | alignment.write(outputfile='aligned.pdb', appended=True) 30 | ``` 31 | 32 | The structures can be matched by index (default), or performing a global sequence alignment with Smith-Waterman 33 | using a match score of 2, mismatch of -1, a gap penalty of -0.5 for opening and -0.1 for extending. 34 | 35 | 36 | 37 | ### Utility functions: 38 | 39 | `get_tm(path_to_pdb1, path_to_pdb2)` and `get_rmsd(pdb1, pdb2)` are simple wrappers that compute TM score or RMSD. 40 | 41 | 42 | ## What is different? 43 | tmscoring is a Python library that conveniently exposes all the necessary variables. 44 | This removes the necessity to parse files. 45 | 46 | Also, the minimisation engine is [MINUIT's Migrad][1], a powerful and robust derivative-free minimisation algorithm, 47 | heavily tested by particle physicists for decades. 48 | In our testing, `tmscoring` yields the same or slightly better scores than upstream `TMscore`. 49 | 50 | 51 | [1]: https://root.cern.ch/root/html534/TMinuit.html 52 | [2]: https://zhanglab.ccmb.med.umich.edu/TM-score/ 53 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf8 -*- 2 | from setuptools import setup 3 | from os import path 4 | 5 | this_directory = path.abspath(path.dirname(__file__)) 6 | with open(path.join(this_directory, 'README.md'), encoding='utf-8') as f: 7 | long_description = f.read() 8 | 9 | setup(name='tmscoring', version='0.4.post0', 10 | description='Python implementation of the TMscore program', 11 | url='https://github.com/Dapid/tmscoring', 12 | author='David Menéndez Hurtado', 13 | author_email='davidmenhur@gmail.com', 14 | license='BSD 3-clause', 15 | packages=['tmscoring'], 16 | install_requires=['numpy', 'iminuit<2', 'biopython'], 17 | test_suite='nose.collector', 18 | tests_require=['nose'], 19 | long_description=long_description, 20 | long_description_content_type='text/markdown', 21 | classifiers=['Programming Language :: Python', 22 | 'Programming Language :: Python :: 2', 23 | 'Programming Language :: Python :: 3', 24 | 'Topic :: Scientific/Engineering :: Bio-Informatics', 25 | 'Intended Audience :: Science/Research', 26 | 'Development Status :: 4 - Beta', 27 | 'License :: OSI Approved :: BSD License'] 28 | ) 29 | 30 | -------------------------------------------------------------------------------- /tmscoring/__init__.py: -------------------------------------------------------------------------------- 1 | from __future__ import absolute_import 2 | 3 | from .tmscore import Aligning, TMscoring, Sscoring, RMSDscoring, get_tm, get_rmsd 4 | __version__ = 0.3 5 | -------------------------------------------------------------------------------- /tmscoring/tests/pdb1.pdb: -------------------------------------------------------------------------------- 1 | EXPDTA THEORETICAL MODEL, MODELLER 9.14 2015/03/28 00:28:01 2 | REMARK 6 MODELLER OBJECTIVE FUNCTION: -9535.3359 3 | REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 100.000 4 | REMARK 6 SEQUENCE: 1A3A 5 | REMARK 6 DOPE score: -9535.33594 6 | REMARK 6 GA341 score: 1.00000 7 | REMARK 6 DOPE-HR score: 4915.00537 8 | REMARK 6 Normalized DOPE score: 1.35419 9 | REMARK 6 TEMPLATE: temp_0_0 10 | REMARK 6 TEMPLATE: temp_0_1 11 | REMARK 6 TEMPLATE: temp_0_2 12 | REMARK 6 TEMPLATE: temp_0_3 13 | REMARK 6 TEMPLATE: temp_0_4 14 | REMARK 6 TEMPLATE: temp_0_5 15 | REMARK 6 TEMPLATE: temp_0_6 16 | REMARK 6 TEMPLATE: temp_0_7 17 | REMARK 6 TEMPLATE: temp_0_8 18 | REMARK 6 TEMPLATE: temp_0_9 19 | REMARK 6 TEMPLATE: temp_1_0 20 | REMARK 6 TEMPLATE: temp_1_1 21 | REMARK 6 TEMPLATE: temp_1_2 22 | REMARK 6 TEMPLATE: temp_1_3 23 | REMARK 6 TEMPLATE: temp_1_4 24 | REMARK 6 TEMPLATE: temp_1_5 25 | REMARK 6 TEMPLATE: temp_1_6 26 | REMARK 6 TEMPLATE: temp_1_7 27 | REMARK 6 TEMPLATE: temp_1_8 28 | REMARK 6 TEMPLATE: temp_1_9 29 | REMARK 6 TEMPLATE: temp_2_0 30 | REMARK 6 TEMPLATE: temp_2_1 31 | REMARK 6 TEMPLATE: temp_2_2 32 | REMARK 6 TEMPLATE: temp_2_3 33 | REMARK 6 TEMPLATE: temp_2_4 34 | REMARK 6 TEMPLATE: temp_2_5 35 | REMARK 6 TEMPLATE: temp_2_6 36 | REMARK 6 TEMPLATE: temp_2_7 37 | REMARK 6 TEMPLATE: temp_2_8 38 | REMARK 6 TEMPLATE: temp_2_9 39 | REMARK 6 TEMPLATE: temp_3_0 40 | REMARK 6 TEMPLATE: temp_3_1 41 | REMARK 6 TEMPLATE: temp_3_2 42 | REMARK 6 TEMPLATE: temp_3_3 43 | REMARK 6 TEMPLATE: temp_3_4 44 | REMARK 6 TEMPLATE: temp_3_5 45 | REMARK 6 TEMPLATE: temp_3_6 46 | REMARK 6 TEMPLATE: temp_3_7 47 | REMARK 6 TEMPLATE: temp_3_8 48 | REMARK 6 TEMPLATE: temp_3_9 49 | REMARK 6 TEMPLATE: temp_4_0 50 | REMARK 6 TEMPLATE: temp_4_1 51 | REMARK 6 TEMPLATE: temp_4_2 52 | REMARK 6 TEMPLATE: temp_4_3 53 | REMARK 6 TEMPLATE: temp_4_4 54 | REMARK 6 TEMPLATE: temp_4_5 55 | REMARK 6 TEMPLATE: temp_4_6 56 | REMARK 6 TEMPLATE: temp_4_7 57 | REMARK 6 TEMPLATE: temp_4_8 58 | REMARK 6 TEMPLATE: temp_4_9 59 | REMARK 6 TEMPLATE: temp_5_0 60 | REMARK 6 TEMPLATE: temp_5_1 61 | REMARK 6 TEMPLATE: temp_5_2 62 | REMARK 6 TEMPLATE: temp_5_3 63 | REMARK 6 TEMPLATE: temp_5_4 64 | REMARK 6 TEMPLATE: temp_5_5 65 | REMARK 6 TEMPLATE: temp_5_6 66 | REMARK 6 TEMPLATE: temp_5_7 67 | REMARK 6 TEMPLATE: temp_5_8 68 | REMARK 6 TEMPLATE: temp_5_9 69 | ATOM 1 N LEU 1 -7.454 2.408 -0.465 1.00156.12 N 70 | ATOM 2 CA LEU 1 -8.389 3.546 -0.321 1.00156.12 C 71 | ATOM 3 CB LEU 1 -9.734 3.065 0.253 1.00156.12 C 72 | ATOM 4 CG LEU 1 -9.614 2.186 1.514 1.00156.12 C 73 | ATOM 5 CD1 LEU 1 -8.990 2.950 2.692 1.00156.12 C 74 | ATOM 6 CD2 LEU 1 -10.969 1.553 1.872 1.00156.12 C 75 | ATOM 7 C LEU 1 -7.810 4.602 0.557 1.00156.12 C 76 | ATOM 8 O LEU 1 -8.520 5.261 1.316 1.00156.12 O 77 | ATOM 9 N PHE 2 -6.479 4.785 0.459 1.00109.84 N 78 | ATOM 10 CA PHE 2 -5.802 5.794 1.214 1.00109.84 C 79 | ATOM 11 CB PHE 2 -4.281 5.576 1.291 1.00109.84 C 80 | ATOM 12 CG PHE 2 -4.061 4.271 1.978 1.00109.84 C 81 | ATOM 13 CD1 PHE 2 -4.176 3.090 1.279 1.00109.84 C 82 | ATOM 14 CD2 PHE 2 -3.736 4.224 3.314 1.00109.84 C 83 | ATOM 15 CE1 PHE 2 -3.975 1.881 1.903 1.00109.84 C 84 | ATOM 16 CE2 PHE 2 -3.534 3.017 3.941 1.00109.84 C 85 | ATOM 17 CZ PHE 2 -3.653 1.844 3.237 1.00109.84 C 86 | ATOM 18 C PHE 2 -6.042 7.057 0.465 1.00109.84 C 87 | ATOM 19 O PHE 2 -6.283 7.023 -0.741 1.00109.84 O 88 | ATOM 20 N LYS 3 -6.019 8.215 1.150 1.00142.74 N 89 | ATOM 21 CA LYS 3 -6.302 9.392 0.390 1.00142.74 C 90 | ATOM 22 CB LYS 3 -7.599 10.108 0.809 1.00142.74 C 91 | ATOM 23 CG LYS 3 -7.562 10.721 2.208 1.00142.74 C 92 | ATOM 24 CD LYS 3 -8.836 11.494 2.557 1.00142.74 C 93 | ATOM 25 CE LYS 3 -9.158 12.638 1.593 1.00142.74 C 94 | ATOM 26 NZ LYS 3 -10.465 13.235 1.950 1.00142.74 N 95 | ATOM 27 C LYS 3 -5.165 10.342 0.500 1.00142.74 C 96 | ATOM 28 O LYS 3 -4.570 10.527 1.560 1.00142.74 O 97 | ATOM 29 N LEU 4 -4.835 10.962 -0.644 1.00103.47 N 98 | ATOM 30 CA LEU 4 -3.769 11.904 -0.737 1.00103.47 C 99 | ATOM 31 CB LEU 4 -3.022 11.765 -2.072 1.00103.47 C 100 | ATOM 32 CG LEU 4 -2.521 10.324 -2.309 1.00103.47 C 101 | ATOM 33 CD1 LEU 4 -1.773 10.178 -3.646 1.00103.47 C 102 | ATOM 34 CD2 LEU 4 -1.724 9.812 -1.101 1.00103.47 C 103 | ATOM 35 C LEU 4 -4.442 13.238 -0.697 1.00103.47 C 104 | ATOM 36 O LEU 4 -5.533 13.405 -1.237 1.00103.47 O 105 | ATOM 37 N GLY 5 -3.807 14.229 -0.050 1.00 78.51 N 106 | ATOM 38 CA GLY 5 -4.420 15.520 0.078 1.00 78.51 C 107 | ATOM 39 C GLY 5 -4.387 16.155 -1.268 1.00 78.51 C 108 | ATOM 40 O GLY 5 -4.060 15.487 -2.234 1.00 78.51 O 109 | ATOM 41 N ALA 6 -4.829 17.423 -1.369 1.00170.81 N 110 | ATOM 42 CA ALA 6 -4.860 18.270 -2.539 1.00170.81 C 111 | ATOM 43 CB ALA 6 -5.693 19.549 -2.330 1.00170.81 C 112 | ATOM 44 C ALA 6 -3.476 18.705 -2.921 1.00170.81 C 113 | ATOM 45 O ALA 6 -3.208 19.132 -4.040 1.00170.81 O 114 | ATOM 46 N GLU 7 -2.596 18.751 -1.925 1.00213.63 N 115 | ATOM 47 CA GLU 7 -1.252 19.245 -2.002 1.00213.63 C 116 | ATOM 48 CB GLU 7 -0.654 19.588 -0.626 1.00213.63 C 117 | ATOM 49 CG GLU 7 -1.135 20.928 -0.061 1.00213.63 C 118 | ATOM 50 CD GLU 7 -2.495 20.739 0.593 1.00213.63 C 119 | ATOM 51 OE1 GLU 7 -2.877 19.566 0.847 1.00213.63 O 120 | ATOM 52 OE2 GLU 7 -3.167 21.772 0.857 1.00213.63 O 121 | ATOM 53 C GLU 7 -0.257 18.358 -2.687 1.00213.63 C 122 | ATOM 54 O GLU 7 0.887 18.771 -2.833 1.00213.63 O 123 | ATOM 55 N ASN 8 -0.563 17.090 -3.017 1.00324.27 N 124 | ATOM 56 CA ASN 8 0.464 16.134 -3.418 1.00324.27 C 125 | ATOM 57 CB ASN 8 0.216 14.938 -2.475 1.00324.27 C 126 | ATOM 58 CG ASN 8 -0.361 15.458 -1.145 1.00324.27 C 127 | ATOM 59 OD1 ASN 8 -1.362 14.929 -0.670 1.00324.27 O 128 | ATOM 60 ND2 ASN 8 0.257 16.498 -0.514 1.00324.27 N 129 | ATOM 61 C ASN 8 1.014 15.874 -4.914 1.00324.27 C 130 | ATOM 62 O ASN 8 2.181 16.160 -5.080 1.00324.27 O 131 | ATOM 63 N ILE 9 0.287 15.419 -6.028 1.00408.54 N 132 | ATOM 64 CA ILE 9 0.347 15.161 -7.522 1.00408.54 C 133 | ATOM 65 CB ILE 9 0.308 13.741 -8.070 1.00408.54 C 134 | ATOM 66 CG1 ILE 9 1.597 12.921 -7.966 1.00408.54 C 135 | ATOM 67 CG2 ILE 9 -0.088 13.863 -9.554 1.00408.54 C 136 | ATOM 68 CD1 ILE 9 1.393 11.459 -8.363 1.00408.54 C 137 | ATOM 69 C ILE 9 -0.910 15.687 -8.232 1.00408.54 C 138 | ATOM 70 O ILE 9 -2.003 15.151 -8.101 1.00408.54 O 139 | ATOM 71 N PHE 10 -0.840 16.686 -9.126 1.00296.07 N 140 | ATOM 72 CA PHE 10 -2.077 17.421 -9.265 1.00296.07 C 141 | ATOM 73 CB PHE 10 -1.855 18.946 -9.129 1.00296.07 C 142 | ATOM 74 CG PHE 10 -3.116 19.633 -8.719 1.00296.07 C 143 | ATOM 75 CD1 PHE 10 -3.465 19.683 -7.387 1.00296.07 C 144 | ATOM 76 CD2 PHE 10 -3.946 20.231 -9.639 1.00296.07 C 145 | ATOM 77 CE1 PHE 10 -4.624 20.309 -6.991 1.00296.07 C 146 | ATOM 78 CE2 PHE 10 -5.109 20.856 -9.250 1.00296.07 C 147 | ATOM 79 CZ PHE 10 -5.449 20.893 -7.920 1.00296.07 C 148 | ATOM 80 C PHE 10 -2.816 17.081 -10.506 1.00296.07 C 149 | ATOM 81 O PHE 10 -2.348 16.294 -11.319 1.00296.07 O 150 | ATOM 82 N LEU 11 -4.048 17.607 -10.633 1.00252.56 N 151 | ATOM 83 CA LEU 11 -4.831 17.346 -11.801 1.00252.56 C 152 | ATOM 84 CB LEU 11 -6.016 16.406 -11.538 1.00252.56 C 153 | ATOM 85 CG LEU 11 -5.601 15.004 -11.063 1.00252.56 C 154 | ATOM 86 CD1 LEU 11 -4.799 14.265 -12.144 1.00252.56 C 155 | ATOM 87 CD2 LEU 11 -4.881 15.058 -9.708 1.00252.56 C 156 | ATOM 88 C LEU 11 -5.433 18.623 -12.323 1.00252.56 C 157 | ATOM 89 O LEU 11 -5.745 19.557 -11.587 1.00252.56 O 158 | ATOM 90 N GLY 12 -5.607 18.702 -13.651 1.00153.29 N 159 | ATOM 91 CA GLY 12 -6.301 19.838 -14.193 1.00153.29 C 160 | ATOM 92 C GLY 12 -5.487 21.084 -14.035 1.00153.29 C 161 | ATOM 93 O GLY 12 -6.023 22.157 -13.760 1.00153.29 O 162 | ATOM 94 N ARG 13 -4.162 20.973 -14.207 1.00350.39 N 163 | ATOM 95 CA ARG 13 -3.300 22.109 -14.053 1.00350.39 C 164 | ATOM 96 CB ARG 13 -1.845 21.697 -13.922 1.00350.39 C 165 | ATOM 97 CG ARG 13 -1.355 20.960 -15.159 1.00350.39 C 166 | ATOM 98 CD ARG 13 -1.602 19.467 -15.074 1.00350.39 C 167 | ATOM 99 NE ARG 13 -0.794 19.016 -13.921 1.00350.39 N 168 | ATOM 100 CZ ARG 13 -1.339 18.961 -12.672 1.00350.39 C 169 | ATOM 101 NH1 ARG 13 -2.623 19.369 -12.447 1.00350.39 N 170 | ATOM 102 NH2 ARG 13 -0.592 18.454 -11.651 1.00350.39 N 171 | ATOM 103 C ARG 13 -3.316 22.959 -15.286 1.00350.39 C 172 | ATOM 104 O ARG 13 -3.282 22.454 -16.403 1.00350.39 O 173 | ATOM 105 N LYS 14 -3.337 24.296 -15.118 1.00164.66 N 174 | ATOM 106 CA LYS 14 -3.238 25.150 -16.268 1.00164.66 C 175 | ATOM 107 CB LYS 14 -4.246 26.317 -16.269 1.00164.66 C 176 | ATOM 108 CG LYS 14 -5.706 25.872 -16.394 1.00164.66 C 177 | ATOM 109 CD LYS 14 -6.719 26.986 -16.117 1.00164.66 C 178 | ATOM 110 CE LYS 14 -8.168 26.502 -16.064 1.00164.66 C 179 | ATOM 111 NZ LYS 14 -8.446 25.888 -14.747 1.00164.66 N 180 | ATOM 112 C LYS 14 -1.866 25.742 -16.208 1.00164.66 C 181 | ATOM 113 O LYS 14 -1.657 26.761 -15.550 1.00164.66 O 182 | ATOM 114 N ALA 15 -0.891 25.131 -16.916 1.00220.85 N 183 | ATOM 115 CA ALA 15 0.452 25.624 -16.814 1.00220.85 C 184 | ATOM 116 CB ALA 15 1.500 24.559 -16.584 1.00220.85 C 185 | ATOM 117 C ALA 15 0.860 26.229 -18.089 1.00220.85 C 186 | ATOM 118 O ALA 15 0.616 25.685 -19.160 1.00220.85 O 187 | ATOM 119 N ALA 16 1.473 27.410 -17.977 1.00154.41 N 188 | ATOM 120 CA ALA 16 1.920 28.150 -19.089 1.00154.41 C 189 | ATOM 121 CB ALA 16 2.361 29.555 -18.652 1.00154.41 C 190 | ATOM 122 C ALA 16 3.091 27.517 -19.795 1.00154.41 C 191 | ATOM 123 O ALA 16 3.028 27.014 -20.917 1.00154.41 O 192 | ATOM 124 N THR 17 4.208 27.379 -19.091 1.00151.90 N 193 | ATOM 125 CA THR 17 5.335 26.958 -19.855 1.00151.90 C 194 | ATOM 126 CB THR 17 6.491 27.908 -19.744 1.00151.90 C 195 | ATOM 127 OG1 THR 17 6.064 29.206 -20.132 1.00151.90 O 196 | ATOM 128 CG2 THR 17 7.636 27.452 -20.658 1.00151.90 C 197 | ATOM 129 C THR 17 5.703 25.643 -19.301 1.00151.90 C 198 | ATOM 130 O THR 17 5.124 25.224 -18.300 1.00151.90 O 199 | ATOM 131 N LYS 18 6.609 24.911 -19.971 1.00195.55 N 200 | ATOM 132 CA LYS 18 6.945 23.672 -19.363 1.00195.55 C 201 | ATOM 133 CB LYS 18 7.975 22.846 -20.155 1.00195.55 C 202 | ATOM 134 CG LYS 18 7.779 22.859 -21.672 1.00195.55 C 203 | ATOM 135 CD LYS 18 8.932 22.180 -22.417 1.00195.55 C 204 | ATOM 136 CE LYS 18 8.721 22.073 -23.927 1.00195.55 C 205 | ATOM 137 NZ LYS 18 9.808 21.268 -24.526 1.00195.55 N 206 | ATOM 138 C LYS 18 7.596 24.097 -18.088 1.00195.55 C 207 | ATOM 139 O LYS 18 7.221 23.669 -17.002 1.00195.55 O 208 | ATOM 140 N GLU 19 8.511 25.071 -18.176 1.00235.14 N 209 | ATOM 141 CA GLU 19 9.279 25.396 -17.017 1.00235.14 C 210 | ATOM 142 CB GLU 19 10.331 26.496 -17.234 1.00235.14 C 211 | ATOM 143 CG GLU 19 11.127 26.791 -15.954 1.00235.14 C 212 | ATOM 144 CD GLU 19 12.412 25.986 -15.904 1.00235.14 C 213 | ATOM 145 OE1 GLU 19 12.889 25.561 -16.986 1.00235.14 O 214 | ATOM 146 OE2 GLU 19 12.945 25.800 -14.779 1.00235.14 O 215 | ATOM 147 C GLU 19 8.443 25.825 -15.849 1.00235.14 C 216 | ATOM 148 O GLU 19 8.626 25.361 -14.725 1.00235.14 O 217 | ATOM 149 N GLU 20 7.476 26.714 -16.056 1.00253.63 N 218 | ATOM 150 CA GLU 20 6.759 27.142 -14.897 1.00253.63 C 219 | ATOM 151 CB GLU 20 5.782 28.267 -15.202 1.00253.63 C 220 | ATOM 152 CG GLU 20 5.036 28.202 -16.519 1.00253.63 C 221 | ATOM 153 CD GLU 20 5.651 29.334 -17.318 1.00253.63 C 222 | ATOM 154 OE1 GLU 20 6.905 29.349 -17.443 1.00253.63 O 223 | ATOM 155 OE2 GLU 20 4.881 30.207 -17.796 1.00253.63 O 224 | ATOM 156 C GLU 20 5.986 26.016 -14.334 1.00253.63 C 225 | ATOM 157 O GLU 20 5.931 25.717 -13.147 1.00253.63 O 226 | ATOM 158 N ALA 21 5.427 25.270 -15.242 1.00311.69 N 227 | ATOM 159 CA ALA 21 4.550 24.229 -14.914 1.00311.69 C 228 | ATOM 160 CB ALA 21 4.269 23.660 -16.227 1.00311.69 C 229 | ATOM 161 C ALA 21 5.293 23.275 -14.051 1.00311.69 C 230 | ATOM 162 O ALA 21 4.753 22.735 -13.085 1.00311.69 O 231 | ATOM 163 N ILE 22 6.585 23.135 -14.380 1.00341.14 N 232 | ATOM 164 CA ILE 22 7.514 22.316 -13.690 1.00341.14 C 233 | ATOM 165 CB ILE 22 8.903 22.738 -14.005 1.00341.14 C 234 | ATOM 166 CG1 ILE 22 9.304 22.843 -15.463 1.00341.14 C 235 | ATOM 167 CG2 ILE 22 9.710 21.810 -13.186 1.00341.14 C 236 | ATOM 168 CD1 ILE 22 10.734 23.276 -15.763 1.00341.14 C 237 | ATOM 169 C ILE 22 7.626 22.755 -12.306 1.00341.14 C 238 | ATOM 170 O ILE 22 7.477 21.970 -11.370 1.00341.14 O 239 | ATOM 171 N ARG 23 7.911 24.055 -12.155 1.00296.76 N 240 | ATOM 172 CA ARG 23 8.137 24.387 -10.814 1.00296.76 C 241 | ATOM 173 CB ARG 23 9.171 25.431 -10.326 1.00296.76 C 242 | ATOM 174 CG ARG 23 10.613 24.979 -10.520 1.00296.76 C 243 | ATOM 175 CD ARG 23 11.656 25.880 -9.872 1.00296.76 C 244 | ATOM 176 NE ARG 23 12.904 25.073 -9.756 1.00296.76 N 245 | ATOM 177 CZ ARG 23 14.136 25.657 -9.821 1.00296.76 C 246 | ATOM 178 NH1 ARG 23 14.264 26.979 -10.133 1.00296.76 N 247 | ATOM 179 NH2 ARG 23 15.247 24.907 -9.561 1.00296.76 N 248 | ATOM 180 C ARG 23 6.900 24.302 -9.980 1.00296.76 C 249 | ATOM 181 O ARG 23 7.062 24.024 -8.805 1.00296.76 O 250 | ATOM 182 N PHE 24 5.668 24.530 -10.513 1.00394.69 N 251 | ATOM 183 CA PHE 24 4.421 24.510 -9.748 1.00394.69 C 252 | ATOM 184 CB PHE 24 3.155 24.501 -10.642 1.00394.69 C 253 | ATOM 185 CG PHE 24 1.909 24.814 -9.858 1.00394.69 C 254 | ATOM 186 CD1 PHE 24 1.811 24.657 -8.495 1.00394.69 C 255 | ATOM 187 CD2 PHE 24 0.843 25.416 -10.472 1.00394.69 C 256 | ATOM 188 CE1 PHE 24 0.671 24.982 -7.795 1.00394.69 C 257 | ATOM 189 CE2 PHE 24 -0.308 25.750 -9.799 1.00394.69 C 258 | ATOM 190 CZ PHE 24 -0.405 25.522 -8.450 1.00394.69 C 259 | ATOM 191 C PHE 24 4.268 23.181 -9.158 1.00394.69 C 260 | ATOM 192 O PHE 24 3.923 23.013 -7.977 1.00394.69 O 261 | ATOM 193 N ALA 25 4.475 22.202 -10.047 1.00315.00 N 262 | ATOM 194 CA ALA 25 4.191 20.921 -9.570 1.00315.00 C 263 | ATOM 195 CB ALA 25 4.251 19.777 -10.486 1.00315.00 C 264 | ATOM 196 C ALA 25 5.062 20.589 -8.525 1.00315.00 C 265 | ATOM 197 O ALA 25 4.627 19.960 -7.573 1.00315.00 O 266 | ATOM 198 N GLY 26 6.298 21.021 -8.712 1.00279.83 N 267 | ATOM 199 CA GLY 26 7.263 20.643 -7.801 1.00279.83 C 268 | ATOM 200 C GLY 26 6.935 21.122 -6.493 1.00279.83 C 269 | ATOM 201 O GLY 26 7.189 20.323 -5.621 1.00279.83 O 270 | ATOM 202 N GLU 27 6.404 22.358 -6.341 1.00209.74 N 271 | ATOM 203 CA GLU 27 6.185 23.009 -5.075 1.00209.74 C 272 | ATOM 204 CB GLU 27 5.530 24.398 -5.216 1.00209.74 C 273 | ATOM 205 CG GLU 27 5.353 25.119 -3.875 1.00209.74 C 274 | ATOM 206 CD GLU 27 4.692 26.468 -4.135 1.00209.74 C 275 | ATOM 207 OE1 GLU 27 4.122 26.639 -5.244 1.00209.74 O 276 | ATOM 208 OE2 GLU 27 4.740 27.341 -3.228 1.00209.74 O 277 | ATOM 209 C GLU 27 5.196 22.238 -4.337 1.00209.74 C 278 | ATOM 210 O GLU 27 5.270 22.025 -3.123 1.00209.74 O 279 | ATOM 211 N GLN 28 4.187 21.830 -5.089 1.00291.82 N 280 | ATOM 212 CA GLN 28 3.183 21.248 -4.305 1.00291.82 C 281 | ATOM 213 CB GLN 28 1.833 21.174 -4.986 1.00291.82 C 282 | ATOM 214 CG GLN 28 0.651 21.208 -4.020 1.00291.82 C 283 | ATOM 215 CD GLN 28 0.736 22.498 -3.217 1.00291.82 C 284 | ATOM 216 OE1 GLN 28 1.262 22.519 -2.105 1.00291.82 O 285 | ATOM 217 NE2 GLN 28 0.212 23.610 -3.798 1.00291.82 N 286 | ATOM 218 C GLN 28 3.600 19.935 -3.732 1.00291.82 C 287 | ATOM 219 O GLN 28 3.295 19.597 -2.589 1.00291.82 O 288 | ATOM 220 N LEU 29 4.366 19.192 -4.534 1.00328.81 N 289 | ATOM 221 CA LEU 29 4.856 17.871 -4.296 1.00328.81 C 290 | ATOM 222 CB LEU 29 5.767 17.634 -5.520 1.00328.81 C 291 | ATOM 223 CG LEU 29 5.066 17.381 -6.878 1.00328.81 C 292 | ATOM 224 CD1 LEU 29 5.829 17.457 -8.215 1.00328.81 C 293 | ATOM 225 CD2 LEU 29 4.286 16.109 -6.762 1.00328.81 C 294 | ATOM 226 C LEU 29 5.701 17.934 -3.081 1.00328.81 C 295 | ATOM 227 O LEU 29 5.602 17.020 -2.277 1.00328.81 O 296 | ATOM 228 N VAL 30 6.493 19.023 -2.926 1.00390.72 N 297 | ATOM 229 CA VAL 30 7.458 19.324 -1.890 1.00390.72 C 298 | ATOM 230 CB VAL 30 7.758 20.874 -1.952 1.00390.72 C 299 | ATOM 231 CG1 VAL 30 7.897 21.386 -3.330 1.00390.72 C 300 | ATOM 232 CG2 VAL 30 7.298 22.008 -0.967 1.00390.72 C 301 | ATOM 233 C VAL 30 6.776 19.259 -0.687 1.00390.72 C 302 | ATOM 234 O VAL 30 7.263 18.623 0.233 1.00390.72 O 303 | ATOM 235 N LYS 31 5.650 19.957 -0.721 1.00226.05 N 304 | ATOM 236 CA LYS 31 5.286 20.272 0.574 1.00226.05 C 305 | ATOM 237 CB LYS 31 4.210 21.365 0.667 1.00226.05 C 306 | ATOM 238 CG LYS 31 4.733 22.753 0.294 1.00226.05 C 307 | ATOM 239 CD LYS 31 3.629 23.790 0.088 1.00226.05 C 308 | ATOM 240 CE LYS 31 2.749 23.999 1.324 1.00226.05 C 309 | ATOM 241 NZ LYS 31 1.766 25.074 1.069 1.00226.05 N 310 | ATOM 242 C LYS 31 4.774 19.113 1.157 1.00226.05 C 311 | ATOM 243 O LYS 31 5.085 18.802 2.307 1.00226.05 O 312 | ATOM 244 N GLY 32 4.001 18.463 0.284 1.00191.13 N 313 | ATOM 245 CA GLY 32 3.334 17.406 0.882 1.00191.13 C 314 | ATOM 246 C GLY 32 4.283 16.392 1.365 1.00191.13 C 315 | ATOM 247 O GLY 32 4.293 15.995 2.547 1.00191.13 O 316 | ATOM 248 N GLY 33 5.100 15.952 0.405 1.00308.92 N 317 | ATOM 249 CA GLY 33 5.699 14.812 0.919 1.00308.92 C 318 | ATOM 250 C GLY 33 6.718 15.007 1.901 1.00308.92 C 319 | ATOM 251 O GLY 33 6.779 14.436 3.006 1.00308.92 O 320 | ATOM 252 N TYR 34 7.745 15.550 1.303 1.00760.13 N 321 | ATOM 253 CA TYR 34 8.532 15.401 2.408 1.00760.13 C 322 | ATOM 254 CB TYR 34 9.640 14.362 2.154 1.00760.13 C 323 | ATOM 255 CG TYR 34 10.357 14.072 3.430 1.00760.13 C 324 | ATOM 256 CD1 TYR 34 9.862 13.115 4.285 1.00760.13 C 325 | ATOM 257 CD2 TYR 34 11.511 14.739 3.776 1.00760.13 C 326 | ATOM 258 CE1 TYR 34 10.502 12.825 5.466 1.00760.13 C 327 | ATOM 259 CE2 TYR 34 12.155 14.453 4.957 1.00760.13 C 328 | ATOM 260 CZ TYR 34 11.651 13.495 5.805 1.00760.13 C 329 | ATOM 261 OH TYR 34 12.309 13.198 7.018 1.00760.13 O 330 | ATOM 262 C TYR 34 9.130 16.591 2.865 1.00760.13 C 331 | ATOM 263 O TYR 34 9.577 16.656 4.053 1.00760.13 O 332 | ATOM 264 N VAL 35 9.516 16.951 1.542 1.00667.76 N 333 | ATOM 265 CA VAL 35 10.345 17.853 0.762 1.00667.76 C 334 | ATOM 266 CB VAL 35 11.632 18.153 1.479 1.00667.76 C 335 | ATOM 267 CG1 VAL 35 11.359 18.937 2.768 1.00667.76 C 336 | ATOM 268 CG2 VAL 35 12.311 16.808 1.811 1.00667.76 C 337 | ATOM 269 C VAL 35 10.815 17.190 -0.504 1.00667.76 C 338 | ATOM 270 O VAL 35 10.053 16.495 -1.161 1.00667.76 O 339 | ATOM 271 N GLU 36 12.075 17.578 -0.877 1.00494.28 N 340 | ATOM 272 CA GLU 36 13.052 17.283 -1.901 1.00494.28 C 341 | ATOM 273 CB GLU 36 12.834 15.994 -2.707 1.00494.28 C 342 | ATOM 274 CG GLU 36 13.292 14.754 -1.939 1.00494.28 C 343 | ATOM 275 CD GLU 36 14.814 14.746 -1.894 1.00494.28 C 344 | ATOM 276 OE1 GLU 36 15.412 15.852 -1.819 1.00494.28 O 345 | ATOM 277 OE2 GLU 36 15.402 13.632 -1.942 1.00494.28 O 346 | ATOM 278 C GLU 36 13.372 18.488 -2.754 1.00494.28 C 347 | ATOM 279 O GLU 36 12.837 18.747 -3.829 1.00494.28 O 348 | ATOM 280 N PRO 37 14.259 19.290 -2.210 1.00319.10 N 349 | ATOM 281 CA PRO 37 14.641 20.559 -2.780 1.00319.10 C 350 | ATOM 282 CD PRO 37 15.238 18.803 -1.253 1.00319.10 C 351 | ATOM 283 CB PRO 37 15.737 21.098 -1.866 1.00319.10 C 352 | ATOM 284 CG PRO 37 16.394 19.816 -1.320 1.00319.10 C 353 | ATOM 285 C PRO 37 15.159 20.266 -4.121 1.00319.10 C 354 | ATOM 286 O PRO 37 14.938 21.022 -5.065 1.00319.10 O 355 | ATOM 287 N GLU 38 15.824 19.119 -4.204 1.00420.35 N 356 | ATOM 288 CA GLU 38 16.479 18.702 -5.393 1.00420.35 C 357 | ATOM 289 CB GLU 38 17.244 17.377 -5.222 1.00420.35 C 358 | ATOM 290 CG GLU 38 16.373 16.176 -4.845 1.00420.35 C 359 | ATOM 291 CD GLU 38 17.312 14.997 -4.625 1.00420.35 C 360 | ATOM 292 OE1 GLU 38 18.546 15.236 -4.534 1.00420.35 O 361 | ATOM 293 OE2 GLU 38 16.815 13.843 -4.537 1.00420.35 O 362 | ATOM 294 C GLU 38 15.435 18.517 -6.403 1.00420.35 C 363 | ATOM 295 O GLU 38 15.640 18.652 -7.604 1.00420.35 O 364 | ATOM 296 N TYR 39 14.242 18.189 -5.942 1.00540.83 N 365 | ATOM 297 CA TYR 39 13.314 17.958 -6.971 1.00540.83 C 366 | ATOM 298 CB TYR 39 12.238 16.930 -6.657 1.00540.83 C 367 | ATOM 299 CG TYR 39 13.046 15.679 -6.624 1.00540.83 C 368 | ATOM 300 CD1 TYR 39 13.415 15.047 -7.787 1.00540.83 C 369 | ATOM 301 CD2 TYR 39 13.471 15.144 -5.438 1.00540.83 C 370 | ATOM 302 CE1 TYR 39 14.163 13.894 -7.766 1.00540.83 C 371 | ATOM 303 CE2 TYR 39 14.217 13.994 -5.400 1.00540.83 C 372 | ATOM 304 CZ TYR 39 14.564 13.363 -6.566 1.00540.83 C 373 | ATOM 305 OH TYR 39 15.333 12.182 -6.530 1.00540.83 O 374 | ATOM 306 C TYR 39 12.931 19.185 -7.762 1.00540.83 C 375 | ATOM 307 O TYR 39 12.363 19.006 -8.833 1.00540.83 O 376 | ATOM 308 N VAL 40 13.135 20.439 -7.264 1.00537.31 N 377 | ATOM 309 CA VAL 40 12.802 21.610 -8.048 1.00537.31 C 378 | ATOM 310 CB VAL 40 13.147 22.971 -7.476 1.00537.31 C 379 | ATOM 311 CG1 VAL 40 12.127 23.364 -6.441 1.00537.31 C 380 | ATOM 312 CG2 VAL 40 14.576 23.004 -6.906 1.00537.31 C 381 | ATOM 313 C VAL 40 13.526 21.632 -9.333 1.00537.31 C 382 | ATOM 314 O VAL 40 12.934 21.722 -10.397 1.00537.31 O 383 | ATOM 315 N GLN 41 14.841 21.552 -9.285 1.00411.54 N 384 | ATOM 316 CA GLN 41 15.597 21.706 -10.494 1.00411.54 C 385 | ATOM 317 CB GLN 41 17.105 21.841 -10.240 1.00411.54 C 386 | ATOM 318 CG GLN 41 17.905 22.005 -11.532 1.00411.54 C 387 | ATOM 319 CD GLN 41 19.374 22.135 -11.168 1.00411.54 C 388 | ATOM 320 OE1 GLN 41 20.253 21.828 -11.971 1.00411.54 O 389 | ATOM 321 NE2 GLN 41 19.655 22.610 -9.924 1.00411.54 N 390 | ATOM 322 C GLN 41 15.406 20.542 -11.391 1.00411.54 C 391 | ATOM 323 O GLN 41 15.317 20.646 -12.620 1.00411.54 O 392 | ATOM 324 N ALA 42 15.399 19.376 -10.739 1.00503.75 N 393 | ATOM 325 CA ALA 42 15.333 18.130 -11.420 1.00503.75 C 394 | ATOM 326 CB ALA 42 15.393 16.925 -10.467 1.00503.75 C 395 | ATOM 327 C ALA 42 14.040 18.092 -12.066 1.00503.75 C 396 | ATOM 328 O ALA 42 13.892 17.650 -13.203 1.00503.75 O 397 | ATOM 329 N MET 43 13.050 18.562 -11.313 1.00674.88 N 398 | ATOM 330 CA MET 43 11.808 18.445 -11.897 1.00674.88 C 399 | ATOM 331 CB MET 43 10.715 17.783 -11.135 1.00674.88 C 400 | ATOM 332 CG MET 43 10.890 16.270 -11.250 1.00674.88 C 401 | ATOM 333 SD MET 43 12.497 15.673 -10.648 1.00674.88 S 402 | ATOM 334 CE MET 43 12.404 14.069 -11.496 1.00674.88 C 403 | ATOM 335 C MET 43 11.641 19.351 -13.051 1.00674.88 C 404 | ATOM 336 O MET 43 10.902 18.970 -13.924 1.00674.88 O 405 | ATOM 337 N LEU 44 12.323 20.521 -13.122 1.00365.17 N 406 | ATOM 338 CA LEU 44 12.321 21.446 -14.248 1.00365.17 C 407 | ATOM 339 CB LEU 44 13.377 22.540 -14.048 1.00365.17 C 408 | ATOM 340 CG LEU 44 13.067 23.451 -12.871 1.00365.17 C 409 | ATOM 341 CD1 LEU 44 14.151 24.524 -12.671 1.00365.17 C 410 | ATOM 342 CD2 LEU 44 11.672 24.035 -13.080 1.00365.17 C 411 | ATOM 343 C LEU 44 12.793 20.763 -15.465 1.00365.17 C 412 | ATOM 344 O LEU 44 12.246 20.938 -16.551 1.00365.17 O 413 | ATOM 345 N ASP 45 13.866 19.995 -15.316 1.00357.19 N 414 | ATOM 346 CA ASP 45 14.433 19.376 -16.470 1.00357.19 C 415 | ATOM 347 CB ASP 45 15.761 18.680 -16.129 1.00357.19 C 416 | ATOM 348 CG ASP 45 16.481 18.325 -17.419 1.00357.19 C 417 | ATOM 349 OD1 ASP 45 17.118 19.239 -18.008 1.00357.19 O 418 | ATOM 350 OD2 ASP 45 16.404 17.138 -17.834 1.00357.19 O 419 | ATOM 351 C ASP 45 13.499 18.355 -17.042 1.00357.19 C 420 | ATOM 352 O ASP 45 13.325 18.212 -18.264 1.00357.19 O 421 | ATOM 353 N ARG 46 12.866 17.612 -16.122 1.00478.85 N 422 | ATOM 354 CA ARG 46 12.046 16.542 -16.557 1.00478.85 C 423 | ATOM 355 CB ARG 46 11.474 15.657 -15.436 1.00478.85 C 424 | ATOM 356 CG ARG 46 12.528 14.751 -14.795 1.00478.85 C 425 | ATOM 357 CD ARG 46 12.003 13.357 -14.445 1.00478.85 C 426 | ATOM 358 NE ARG 46 12.117 12.516 -15.674 1.00478.85 N 427 | ATOM 359 CZ ARG 46 13.260 11.805 -15.914 1.00478.85 C 428 | ATOM 360 NH1 ARG 46 14.272 11.813 -14.999 1.00478.85 N 429 | ATOM 361 NH2 ARG 46 13.393 11.085 -17.067 1.00478.85 N 430 | ATOM 362 C ARG 46 10.923 17.112 -17.302 1.00478.85 C 431 | ATOM 363 O ARG 46 10.494 16.468 -18.240 1.00478.85 O 432 | ATOM 364 N GLU 47 10.412 18.287 -16.874 1.00494.19 N 433 | ATOM 365 CA GLU 47 9.302 19.000 -17.447 1.00494.19 C 434 | ATOM 366 CB GLU 47 9.145 20.355 -16.882 1.00494.19 C 435 | ATOM 367 CG GLU 47 8.276 21.277 -17.698 1.00494.19 C 436 | ATOM 368 CD GLU 47 6.845 20.811 -17.696 1.00494.19 C 437 | ATOM 369 OE1 GLU 47 6.656 19.571 -17.673 1.00494.19 O 438 | ATOM 370 OE2 GLU 47 5.924 21.664 -17.795 1.00494.19 O 439 | ATOM 371 C GLU 47 9.668 19.415 -18.795 1.00494.19 C 440 | ATOM 372 O GLU 47 8.800 19.479 -19.635 1.00494.19 O 441 | ATOM 373 N LYS 48 10.905 19.844 -19.050 1.00361.44 N 442 | ATOM 374 CA LYS 48 11.082 20.266 -20.400 1.00361.44 C 443 | ATOM 375 CB LYS 48 12.493 20.863 -20.626 1.00361.44 C 444 | ATOM 376 CG LYS 48 12.789 21.350 -22.050 1.00361.44 C 445 | ATOM 377 CD LYS 48 12.936 20.226 -23.082 1.00361.44 C 446 | ATOM 378 CE LYS 48 14.220 19.409 -22.909 1.00361.44 C 447 | ATOM 379 NZ LYS 48 14.291 18.336 -23.928 1.00361.44 N 448 | ATOM 380 C LYS 48 10.915 19.093 -21.284 1.00361.44 C 449 | ATOM 381 O LYS 48 10.194 19.142 -22.292 1.00361.44 O 450 | ATOM 382 N LEU 49 11.532 17.978 -20.857 1.00328.06 N 451 | ATOM 383 CA LEU 49 11.469 16.894 -21.765 1.00328.06 C 452 | ATOM 384 CB LEU 49 12.271 15.656 -21.306 1.00328.06 C 453 | ATOM 385 CG LEU 49 13.803 15.813 -21.395 1.00328.06 C 454 | ATOM 386 CD1 LEU 49 14.321 16.925 -20.470 1.00328.06 C 455 | ATOM 387 CD2 LEU 49 14.507 14.465 -21.163 1.00328.06 C 456 | ATOM 388 C LEU 49 10.048 16.438 -22.016 1.00328.06 C 457 | ATOM 389 O LEU 49 9.638 16.300 -23.172 1.00328.06 O 458 | ATOM 390 N THR 50 9.256 16.254 -20.939 1.00590.45 N 459 | ATOM 391 CA THR 50 7.913 15.731 -21.001 1.00590.45 C 460 | ATOM 392 CB THR 50 7.460 15.185 -19.680 1.00590.45 C 461 | ATOM 393 OG1 THR 50 6.110 14.757 -19.763 1.00590.45 O 462 | ATOM 394 CG2 THR 50 7.736 16.182 -18.543 1.00590.45 C 463 | ATOM 395 C THR 50 6.893 16.640 -21.662 1.00590.45 C 464 | ATOM 396 O THR 50 5.937 16.038 -22.118 1.00590.45 O 465 | ATOM 397 N PRO 51 6.918 17.976 -21.563 1.00702.28 N 466 | ATOM 398 CA PRO 51 6.246 18.967 -22.439 1.00702.28 C 467 | ATOM 399 CD PRO 51 6.454 18.315 -20.238 1.00702.28 C 468 | ATOM 400 CB PRO 51 6.298 20.242 -21.706 1.00702.28 C 469 | ATOM 401 CG PRO 51 5.919 19.760 -20.341 1.00702.28 C 470 | ATOM 402 C PRO 51 6.605 19.138 -23.814 1.00702.28 C 471 | ATOM 403 O PRO 51 5.991 19.919 -24.579 1.00702.28 O 472 | ATOM 404 N THR 52 7.669 18.408 -24.084 1.00896.08 N 473 | ATOM 405 CA THR 52 7.640 18.171 -25.447 1.00896.08 C 474 | ATOM 406 CB THR 52 8.646 17.175 -25.914 1.00896.08 C 475 | ATOM 407 OG1 THR 52 8.365 15.898 -25.367 1.00896.08 O 476 | ATOM 408 CG2 THR 52 10.053 17.655 -25.518 1.00896.08 C 477 | ATOM 409 C THR 52 6.266 17.496 -25.536 1.00896.08 C 478 | ATOM 410 O THR 52 5.465 17.913 -26.359 1.00896.08 O 479 | ATOM 411 N TYR 53 5.881 16.608 -24.576 1.00615.48 N 480 | ATOM 412 CA TYR 53 4.598 15.984 -24.630 1.00615.48 C 481 | ATOM 413 CB TYR 53 4.654 14.466 -24.380 1.00615.48 C 482 | ATOM 414 CG TYR 53 5.502 13.817 -25.423 1.00615.48 C 483 | ATOM 415 CD1 TYR 53 4.969 13.450 -26.637 1.00615.48 C 484 | ATOM 416 CD2 TYR 53 6.837 13.581 -25.189 1.00615.48 C 485 | ATOM 417 CE1 TYR 53 5.755 12.855 -27.596 1.00615.48 C 486 | ATOM 418 CE2 TYR 53 7.629 12.985 -26.143 1.00615.48 C 487 | ATOM 419 CZ TYR 53 7.088 12.620 -27.352 1.00615.48 C 488 | ATOM 420 OH TYR 53 7.896 12.009 -28.335 1.00615.48 O 489 | ATOM 421 C TYR 53 3.528 16.437 -23.713 1.00615.48 C 490 | ATOM 422 O TYR 53 2.807 15.571 -23.221 1.00615.48 O 491 | ATOM 423 N LEU 54 3.277 17.740 -23.498 1.00534.01 N 492 | ATOM 424 CA LEU 54 2.139 17.879 -22.645 1.00534.01 C 493 | ATOM 425 CB LEU 54 2.366 18.588 -21.319 1.00534.01 C 494 | ATOM 426 CG LEU 54 3.532 17.922 -20.607 1.00534.01 C 495 | ATOM 427 CD1 LEU 54 3.617 18.247 -19.145 1.00534.01 C 496 | ATOM 428 CD2 LEU 54 3.607 16.433 -20.778 1.00534.01 C 497 | ATOM 429 C LEU 54 1.091 18.590 -23.394 1.00534.01 C 498 | ATOM 430 O LEU 54 1.369 19.241 -24.394 1.00534.01 O 499 | ATOM 431 N GLY 55 -0.160 18.473 -22.930 1.00450.13 N 500 | ATOM 432 CA GLY 55 -1.222 19.042 -23.693 1.00450.13 C 501 | ATOM 433 C GLY 55 -1.875 20.138 -22.915 1.00450.13 C 502 | ATOM 434 O GLY 55 -1.497 20.378 -21.776 1.00450.13 O 503 | ATOM 435 N GLU 56 -2.905 20.813 -23.492 1.00581.04 N 504 | ATOM 436 CA GLU 56 -3.644 21.837 -22.792 1.00581.04 C 505 | ATOM 437 CB GLU 56 -4.918 22.283 -23.516 1.00581.04 C 506 | ATOM 438 CG GLU 56 -5.579 23.523 -22.917 1.00581.04 C 507 | ATOM 439 CD GLU 56 -4.883 24.723 -23.537 1.00581.04 C 508 | ATOM 440 OE1 GLU 56 -4.041 24.503 -24.449 1.00581.04 O 509 | ATOM 441 OE2 GLU 56 -5.184 25.871 -23.117 1.00581.04 O 510 | ATOM 442 C GLU 56 -4.110 21.063 -21.637 1.00581.04 C 511 | ATOM 443 O GLU 56 -4.131 21.520 -20.500 1.00581.04 O 512 | ATOM 444 N SER 57 -4.490 19.826 -21.956 1.00585.48 N 513 | ATOM 445 CA SER 57 -4.573 18.844 -20.946 1.00585.48 C 514 | ATOM 446 CB SER 57 -5.596 17.763 -21.321 1.00585.48 C 515 | ATOM 447 OG SER 57 -5.312 17.269 -22.622 1.00585.48 O 516 | ATOM 448 C SER 57 -3.171 18.293 -21.037 1.00585.48 C 517 | ATOM 449 O SER 57 -2.829 17.610 -21.998 1.00585.48 O 518 | ATOM 450 N ILE 58 -2.318 18.597 -20.036 1.00727.48 N 519 | ATOM 451 CA ILE 58 -0.889 18.383 -20.036 1.00727.48 C 520 | ATOM 452 CB ILE 58 -0.175 19.602 -19.501 1.00727.48 C 521 | ATOM 453 CG1 ILE 58 0.940 19.262 -18.487 1.00727.48 C 522 | ATOM 454 CG2 ILE 58 -1.247 20.562 -18.954 1.00727.48 C 523 | ATOM 455 CD1 ILE 58 0.486 18.877 -17.065 1.00727.48 C 524 | ATOM 456 C ILE 58 -0.548 17.247 -19.171 1.00727.48 C 525 | ATOM 457 O ILE 58 -1.358 16.921 -18.319 1.00727.48 O 526 | ATOM 458 N ALA 59 0.628 16.616 -19.421 1.00824.91 N 527 | ATOM 459 CA ALA 59 1.203 15.486 -18.734 1.00824.91 C 528 | ATOM 460 CB ALA 59 1.872 14.436 -19.634 1.00824.91 C 529 | ATOM 461 C ALA 59 1.942 15.602 -17.441 1.00824.91 C 530 | ATOM 462 O ALA 59 1.963 14.627 -16.704 1.00824.91 O 531 | ATOM 463 N VAL 60 2.632 16.683 -17.068 1.00660.88 N 532 | ATOM 464 CA VAL 60 3.314 16.348 -15.864 1.00660.88 C 533 | ATOM 465 CB VAL 60 4.793 16.280 -16.084 1.00660.88 C 534 | ATOM 466 CG1 VAL 60 5.432 15.206 -15.185 1.00660.88 C 535 | ATOM 467 CG2 VAL 60 4.967 16.025 -17.579 1.00660.88 C 536 | ATOM 468 C VAL 60 2.833 17.352 -14.886 1.00660.88 C 537 | ATOM 469 O VAL 60 2.434 18.443 -15.232 1.00660.88 O 538 | ATOM 470 N PRO 61 2.857 17.073 -13.670 1.00739.02 N 539 | ATOM 471 CA PRO 61 2.035 17.820 -12.783 1.00739.02 C 540 | ATOM 472 CD PRO 61 4.128 16.867 -13.048 1.00739.02 C 541 | ATOM 473 CB PRO 61 2.304 17.136 -11.490 1.00739.02 C 542 | ATOM 474 CG PRO 61 3.835 16.978 -11.554 1.00739.02 C 543 | ATOM 475 C PRO 61 2.453 19.227 -12.620 1.00739.02 C 544 | ATOM 476 O PRO 61 3.496 19.621 -13.119 1.00739.02 O 545 | ATOM 477 N HIS 62 1.663 19.979 -11.843 1.00991.15 N 546 | ATOM 478 CA HIS 62 1.918 21.279 -11.328 1.00991.15 C 547 | ATOM 479 ND1 HIS 62 -0.517 24.083 -12.614 1.00991.15 N 548 | ATOM 480 CG HIS 62 -0.105 22.977 -11.902 1.00991.15 C 549 | ATOM 481 CB HIS 62 1.293 22.424 -12.124 1.00991.15 C 550 | ATOM 482 NE2 HIS 62 -2.243 23.496 -11.351 1.00991.15 N 551 | ATOM 483 CD2 HIS 62 -1.183 22.635 -11.136 1.00991.15 C 552 | ATOM 484 CE1 HIS 62 -1.795 24.350 -12.248 1.00991.15 C 553 | ATOM 485 C HIS 62 1.180 21.209 -10.056 1.00991.15 C 554 | ATOM 486 O HIS 62 0.190 20.493 -10.067 1.00991.15 O 555 | ATOM 487 N GLY 63 1.666 21.830 -8.954 1.00825.57 N 556 | ATOM 488 CA GLY 63 0.978 21.975 -7.701 1.00825.57 C 557 | ATOM 489 C GLY 63 0.282 20.732 -7.385 1.00825.57 C 558 | ATOM 490 O GLY 63 -0.820 20.698 -6.847 1.00825.57 O 559 | ATOM 491 N THR 64 1.014 19.682 -7.683 1.00828.98 N 560 | ATOM 492 CA THR 64 0.641 18.347 -7.524 1.00828.98 C 561 | ATOM 493 CB THR 64 1.907 17.654 -7.362 1.00828.98 C 562 | ATOM 494 OG1 THR 64 2.615 18.350 -6.350 1.00828.98 O 563 | ATOM 495 CG2 THR 64 2.738 17.814 -8.625 1.00828.98 C 564 | ATOM 496 C THR 64 -0.118 18.138 -6.274 1.00828.98 C 565 | ATOM 497 O THR 64 0.395 18.525 -5.250 1.00828.98 O 566 | ATOM 498 N VAL 65 -1.340 17.553 -6.330 1.00756.16 N 567 | ATOM 499 CA VAL 65 -2.262 16.942 -5.368 1.00756.16 C 568 | ATOM 500 CB VAL 65 -3.727 17.117 -5.765 1.00756.16 C 569 | ATOM 501 CG1 VAL 65 -4.039 16.692 -7.199 1.00756.16 C 570 | ATOM 502 CG2 VAL 65 -4.587 16.350 -4.760 1.00756.16 C 571 | ATOM 503 C VAL 65 -2.126 15.479 -4.865 1.00756.16 C 572 | ATOM 504 O VAL 65 -2.093 15.201 -3.692 1.00756.16 O 573 | ATOM 505 N GLU 66 -2.027 14.418 -5.677 1.00667.38 N 574 | ATOM 506 CA GLU 66 -1.799 13.097 -5.159 1.00667.38 C 575 | ATOM 507 CB GLU 66 -1.938 12.038 -6.261 1.00667.38 C 576 | ATOM 508 CG GLU 66 -3.338 11.888 -6.859 1.00667.38 C 577 | ATOM 509 CD GLU 66 -3.251 10.823 -7.947 1.00667.38 C 578 | ATOM 510 OE1 GLU 66 -2.106 10.427 -8.293 1.00667.38 O 579 | ATOM 511 OE2 GLU 66 -4.324 10.394 -8.450 1.00667.38 O 580 | ATOM 512 C GLU 66 -0.450 12.805 -4.568 1.00667.38 C 581 | ATOM 513 O GLU 66 -0.302 12.468 -3.396 1.00667.38 O 582 | ATOM 514 N ALA 67 0.599 12.853 -5.389 1.00652.78 N 583 | ATOM 515 CA ALA 67 1.844 12.444 -4.839 1.00652.78 C 584 | ATOM 516 CB ALA 67 2.593 11.394 -5.673 1.00652.78 C 585 | ATOM 517 C ALA 67 2.794 13.548 -4.576 1.00652.78 C 586 | ATOM 518 O ALA 67 3.659 13.842 -5.392 1.00652.78 O 587 | ATOM 519 N LYS 68 2.653 14.151 -3.398 1.00532.02 N 588 | ATOM 520 CA LYS 68 3.497 15.076 -2.728 1.00532.02 C 589 | ATOM 521 CB LYS 68 2.862 15.602 -1.397 1.00532.02 C 590 | ATOM 522 CG LYS 68 2.316 14.470 -0.476 1.00532.02 C 591 | ATOM 523 CD LYS 68 1.912 14.744 0.976 1.00532.02 C 592 | ATOM 524 CE LYS 68 1.266 13.540 1.661 1.00532.02 C 593 | ATOM 525 NZ LYS 68 0.725 13.939 2.979 1.00532.02 N 594 | ATOM 526 C LYS 68 4.528 14.144 -2.275 1.00532.02 C 595 | ATOM 527 O LYS 68 5.690 14.489 -2.113 1.00532.02 O 596 | ATOM 528 N ASP 69 4.030 12.928 -1.987 1.00336.65 N 597 | ATOM 529 CA ASP 69 4.785 11.871 -1.432 1.00336.65 C 598 | ATOM 530 CB ASP 69 3.923 10.662 -1.019 1.00336.65 C 599 | ATOM 531 CG ASP 69 3.032 11.041 0.154 1.00336.65 C 600 | ATOM 532 OD1 ASP 69 3.576 11.285 1.264 1.00336.65 O 601 | ATOM 533 OD2 ASP 69 1.788 11.075 -0.049 1.00336.65 O 602 | ATOM 534 C ASP 69 5.687 11.382 -2.481 1.00336.65 C 603 | ATOM 535 O ASP 69 6.850 11.108 -2.219 1.00336.65 O 604 | ATOM 536 N ARG 70 5.167 11.246 -3.713 1.00399.58 N 605 | ATOM 537 CA ARG 70 6.034 10.628 -4.664 1.00399.58 C 606 | ATOM 538 CB ARG 70 5.369 10.324 -6.014 1.00399.58 C 607 | ATOM 539 CG ARG 70 6.161 9.310 -6.845 1.00399.58 C 608 | ATOM 540 CD ARG 70 5.466 8.890 -8.142 1.00399.58 C 609 | ATOM 541 NE ARG 70 5.911 9.827 -9.212 1.00399.58 N 610 | ATOM 542 CZ ARG 70 5.137 10.029 -10.317 1.00399.58 C 611 | ATOM 543 NH1 ARG 70 3.943 9.378 -10.447 1.00399.58 N 612 | ATOM 544 NH2 ARG 70 5.558 10.887 -11.292 1.00399.58 N 613 | ATOM 545 C ARG 70 7.161 11.538 -4.895 1.00399.58 C 614 | ATOM 546 O ARG 70 8.315 11.203 -4.677 1.00399.58 O 615 | ATOM 547 N VAL 71 6.836 12.781 -5.219 1.00383.45 N 616 | ATOM 548 CA VAL 71 7.867 13.724 -5.450 1.00383.45 C 617 | ATOM 549 CB VAL 71 7.271 14.973 -5.750 1.00383.45 C 618 | ATOM 550 CG1 VAL 71 6.900 14.934 -7.217 1.00383.45 C 619 | ATOM 551 CG2 VAL 71 6.087 14.886 -4.785 1.00383.45 C 620 | ATOM 552 C VAL 71 8.588 13.888 -4.191 1.00383.45 C 621 | ATOM 553 O VAL 71 9.710 14.380 -4.175 1.00383.45 O 622 | ATOM 554 N LEU 72 7.920 13.576 -3.081 1.00520.96 N 623 | ATOM 555 CA LEU 72 8.659 13.781 -1.894 1.00520.96 C 624 | ATOM 556 CB LEU 72 7.854 13.512 -0.601 1.00520.96 C 625 | ATOM 557 CG LEU 72 7.878 12.123 0.090 1.00520.96 C 626 | ATOM 558 CD1 LEU 72 9.228 11.797 0.758 1.00520.96 C 627 | ATOM 559 CD2 LEU 72 6.704 11.989 1.072 1.00520.96 C 628 | ATOM 560 C LEU 72 9.842 12.871 -1.903 1.00520.96 C 629 | ATOM 561 O LEU 72 10.978 13.313 -1.776 1.00520.96 O 630 | ATOM 562 N LYS 73 9.635 11.553 -2.029 1.00368.84 N 631 | ATOM 563 CA LYS 73 10.824 10.759 -2.000 1.00368.84 C 632 | ATOM 564 CB LYS 73 10.580 9.288 -1.610 1.00368.84 C 633 | ATOM 565 CG LYS 73 10.443 9.062 -0.103 1.00368.84 C 634 | ATOM 566 CD LYS 73 10.056 7.630 0.275 1.00368.84 C 635 | ATOM 567 CE LYS 73 10.307 7.307 1.750 1.00368.84 C 636 | ATOM 568 NZ LYS 73 11.764 7.267 2.014 1.00368.84 N 637 | ATOM 569 C LYS 73 11.520 10.754 -3.316 1.00368.84 C 638 | ATOM 570 O LYS 73 12.690 11.121 -3.442 1.00368.84 O 639 | ATOM 571 N THR 74 10.747 10.347 -4.336 1.00521.26 N 640 | ATOM 572 CA THR 74 11.215 10.085 -5.661 1.00521.26 C 641 | ATOM 573 CB THR 74 10.250 9.343 -6.543 1.00521.26 C 642 | ATOM 574 OG1 THR 74 10.961 8.777 -7.634 1.00521.26 O 643 | ATOM 575 CG2 THR 74 9.195 10.312 -7.104 1.00521.26 C 644 | ATOM 576 C THR 74 11.516 11.348 -6.313 1.00521.26 C 645 | ATOM 577 O THR 74 12.387 11.413 -7.179 1.00521.26 O 646 | ATOM 578 N GLY 75 10.749 12.370 -5.915 1.00541.93 N 647 | ATOM 579 CA GLY 75 10.957 13.639 -6.476 1.00541.93 C 648 | ATOM 580 C GLY 75 10.405 13.635 -7.846 1.00541.93 C 649 | ATOM 581 O GLY 75 11.070 14.046 -8.778 1.00541.93 O 650 | ATOM 582 N VAL 76 9.202 13.114 -8.076 1.00619.58 N 651 | ATOM 583 CA VAL 76 8.806 13.255 -9.439 1.00619.58 C 652 | ATOM 584 CB VAL 76 9.200 12.136 -10.373 1.00619.58 C 653 | ATOM 585 CG1 VAL 76 8.640 12.491 -11.760 1.00619.58 C 654 | ATOM 586 CG2 VAL 76 10.712 11.869 -10.369 1.00619.58 C 655 | ATOM 587 C VAL 76 7.349 13.166 -9.481 1.00619.58 C 656 | ATOM 588 O VAL 76 6.766 12.316 -8.824 1.00619.58 O 657 | ATOM 589 N VAL 77 6.706 14.062 -10.227 1.00623.90 N 658 | ATOM 590 CA VAL 77 5.302 13.885 -10.364 1.00623.90 C 659 | ATOM 591 CB VAL 77 4.456 14.568 -9.316 1.00623.90 C 660 | ATOM 592 CG1 VAL 77 2.995 14.746 -9.752 1.00623.90 C 661 | ATOM 593 CG2 VAL 77 4.461 13.566 -8.146 1.00623.90 C 662 | ATOM 594 C VAL 77 4.993 14.196 -11.772 1.00623.90 C 663 | ATOM 595 O VAL 77 5.829 14.749 -12.488 1.00623.90 O 664 | ATOM 596 N PHE 78 3.821 13.726 -12.218 1.00747.66 N 665 | ATOM 597 CA PHE 78 3.401 13.843 -13.565 1.00747.66 C 666 | ATOM 598 CB PHE 78 3.800 12.537 -14.280 1.00747.66 C 667 | ATOM 599 CG PHE 78 3.228 12.344 -15.637 1.00747.66 C 668 | ATOM 600 CD1 PHE 78 1.989 11.760 -15.778 1.00747.66 C 669 | ATOM 601 CD2 PHE 78 3.932 12.713 -16.758 1.00747.66 C 670 | ATOM 602 CE1 PHE 78 1.444 11.550 -17.021 1.00747.66 C 671 | ATOM 603 CE2 PHE 78 3.392 12.505 -18.005 1.00747.66 C 672 | ATOM 604 CZ PHE 78 2.153 11.924 -18.136 1.00747.66 C 673 | ATOM 605 C PHE 78 1.918 13.952 -13.523 1.00747.66 C 674 | ATOM 606 O PHE 78 1.253 13.148 -12.885 1.00747.66 O 675 | ATOM 607 N CYS 79 1.343 14.977 -14.161 1.00697.00 N 676 | ATOM 608 CA CYS 79 -0.079 15.039 -14.224 1.00697.00 C 677 | ATOM 609 CB CYS 79 -0.725 16.207 -13.514 1.00697.00 C 678 | ATOM 610 SG CYS 79 -2.415 16.445 -14.162 1.00697.00 S 679 | ATOM 611 C CYS 79 -0.444 15.244 -15.625 1.00697.00 C 680 | ATOM 612 O CYS 79 -0.314 16.360 -16.112 1.00697.00 O 681 | ATOM 613 N GLN 80 -0.926 14.183 -16.293 1.00628.24 N 682 | ATOM 614 CA GLN 80 -1.255 14.290 -17.674 1.00628.24 C 683 | ATOM 615 CB GLN 80 -0.752 13.123 -18.540 1.00628.24 C 684 | ATOM 616 CG GLN 80 -1.397 11.781 -18.183 1.00628.24 C 685 | ATOM 617 CD GLN 80 -0.948 10.741 -19.200 1.00628.24 C 686 | ATOM 618 OE1 GLN 80 -0.303 9.751 -18.854 1.00628.24 O 687 | ATOM 619 NE2 GLN 80 -1.302 10.967 -20.493 1.00628.24 N 688 | ATOM 620 C GLN 80 -2.740 14.317 -17.807 1.00628.24 C 689 | ATOM 621 O GLN 80 -3.452 13.616 -17.095 1.00628.24 O 690 | ATOM 622 N TYR 81 -3.263 15.164 -18.711 1.00698.60 N 691 | ATOM 623 CA TYR 81 -4.672 15.172 -18.912 1.00698.60 C 692 | ATOM 624 CB TYR 81 -5.333 16.535 -18.658 1.00698.60 C 693 | ATOM 625 CG TYR 81 -6.793 16.275 -18.496 1.00698.60 C 694 | ATOM 626 CD1 TYR 81 -7.294 16.003 -17.244 1.00698.60 C 695 | ATOM 627 CD2 TYR 81 -7.656 16.279 -19.569 1.00698.60 C 696 | ATOM 628 CE1 TYR 81 -8.632 15.753 -17.055 1.00698.60 C 697 | ATOM 629 CE2 TYR 81 -8.998 16.030 -19.386 1.00698.60 C 698 | ATOM 630 CZ TYR 81 -9.488 15.769 -18.128 1.00698.60 C 699 | ATOM 631 OH TYR 81 -10.862 15.514 -17.936 1.00698.60 O 700 | ATOM 632 C TYR 81 -4.845 14.839 -20.354 1.00698.60 C 701 | ATOM 633 O TYR 81 -4.193 15.415 -21.221 1.00698.60 O 702 | ATOM 634 N PRO 82 -5.667 13.871 -20.623 1.00563.07 N 703 | ATOM 635 CA PRO 82 -5.869 13.412 -21.960 1.00563.07 C 704 | ATOM 636 CD PRO 82 -6.114 12.915 -19.625 1.00563.07 C 705 | ATOM 637 CB PRO 82 -6.595 12.068 -21.838 1.00563.07 C 706 | ATOM 638 CG PRO 82 -7.115 12.035 -20.388 1.00563.07 C 707 | ATOM 639 C PRO 82 -6.533 14.354 -22.900 1.00563.07 C 708 | ATOM 640 O PRO 82 -6.143 14.400 -24.066 1.00563.07 O 709 | ATOM 641 N GLU 83 -7.525 15.133 -22.440 1.00347.36 N 710 | ATOM 642 CA GLU 83 -8.230 15.854 -23.446 1.00347.36 C 711 | ATOM 643 CB GLU 83 -9.645 15.317 -23.715 1.00347.36 C 712 | ATOM 644 CG GLU 83 -9.649 13.937 -24.374 1.00347.36 C 713 | ATOM 645 CD GLU 83 -9.099 14.101 -25.783 1.00347.36 C 714 | ATOM 646 OE1 GLU 83 -8.881 15.269 -26.201 1.00347.36 O 715 | ATOM 647 OE2 GLU 83 -8.889 13.060 -26.459 1.00347.36 O 716 | ATOM 648 C GLU 83 -8.354 17.275 -23.075 1.00347.36 C 717 | ATOM 649 O GLU 83 -8.466 17.646 -21.909 1.00347.36 O 718 | ATOM 650 N GLY 84 -8.362 18.102 -24.122 1.00234.62 N 719 | ATOM 651 CA GLY 84 -8.380 19.514 -24.005 1.00234.62 C 720 | ATOM 652 C GLY 84 -7.621 19.890 -25.205 1.00234.62 C 721 | ATOM 653 O GLY 84 -8.100 19.761 -26.330 1.00234.62 O 722 | ATOM 654 N VAL 85 -6.383 20.346 -25.019 1.00325.81 N 723 | ATOM 655 CA VAL 85 -5.738 20.632 -26.248 1.00325.81 C 724 | ATOM 656 CB VAL 85 -5.332 22.064 -26.408 1.00325.81 C 725 | ATOM 657 CG1 VAL 85 -4.639 22.235 -27.771 1.00325.81 C 726 | ATOM 658 CG2 VAL 85 -6.577 22.950 -26.210 1.00325.81 C 727 | ATOM 659 C VAL 85 -4.531 19.782 -26.397 1.00325.81 C 728 | ATOM 660 O VAL 85 -3.918 19.359 -25.422 1.00325.81 O 729 | ATOM 661 N ARG 86 -4.215 19.441 -27.654 1.00359.73 N 730 | ATOM 662 CA ARG 86 -2.990 18.774 -27.950 1.00359.73 C 731 | ATOM 663 CB ARG 86 -3.216 17.469 -28.731 1.00359.73 C 732 | ATOM 664 CG ARG 86 -4.022 16.453 -27.925 1.00359.73 C 733 | ATOM 665 CD ARG 86 -3.232 15.753 -26.820 1.00359.73 C 734 | ATOM 666 NE ARG 86 -2.472 14.635 -27.445 1.00359.73 N 735 | ATOM 667 CZ ARG 86 -3.026 13.388 -27.478 1.00359.73 C 736 | ATOM 668 NH1 ARG 86 -4.258 13.175 -26.929 1.00359.73 N 737 | ATOM 669 NH2 ARG 86 -2.344 12.350 -28.047 1.00359.73 N 738 | ATOM 670 C ARG 86 -2.300 19.742 -28.836 1.00359.73 C 739 | ATOM 671 O ARG 86 -2.171 19.499 -30.030 1.00359.73 O 740 | ATOM 672 N PHE 87 -1.788 20.836 -28.243 1.00624.78 N 741 | ATOM 673 CA PHE 87 -1.255 21.934 -28.987 1.00624.78 C 742 | ATOM 674 CB PHE 87 -0.632 23.079 -28.169 1.00624.78 C 743 | ATOM 675 CG PHE 87 -0.313 24.139 -29.167 1.00624.78 C 744 | ATOM 676 CD1 PHE 87 -1.294 25.020 -29.563 1.00624.78 C 745 | ATOM 677 CD2 PHE 87 0.940 24.241 -29.730 1.00624.78 C 746 | ATOM 678 CE1 PHE 87 -1.031 25.998 -30.491 1.00624.78 C 747 | ATOM 679 CE2 PHE 87 1.208 25.219 -30.660 1.00624.78 C 748 | ATOM 680 CZ PHE 87 0.223 26.098 -31.041 1.00624.78 C 749 | ATOM 681 C PHE 87 -0.245 21.435 -29.942 1.00624.78 C 750 | ATOM 682 O PHE 87 0.457 20.476 -29.673 1.00624.78 O 751 | ATOM 683 N GLY 88 -0.164 22.047 -31.126 1.00341.91 N 752 | ATOM 684 CA GLY 88 0.797 21.549 -32.057 1.00341.91 C 753 | ATOM 685 C GLY 88 0.121 20.530 -32.905 1.00341.91 C 754 | ATOM 686 O GLY 88 -1.100 20.377 -32.886 1.00341.91 O 755 | ATOM 687 N GLU 89 0.928 19.791 -33.680 1.00314.10 N 756 | ATOM 688 CA GLU 89 0.373 18.852 -34.602 1.00314.10 C 757 | ATOM 689 CB GLU 89 1.370 18.354 -35.658 1.00314.10 C 758 | ATOM 690 CG GLU 89 2.561 17.603 -35.068 1.00314.10 C 759 | ATOM 691 CD GLU 89 3.346 17.007 -36.224 1.00314.10 C 760 | ATOM 692 OE1 GLU 89 3.493 17.709 -37.260 1.00314.10 O 761 | ATOM 693 OE2 GLU 89 3.802 15.840 -36.090 1.00314.10 O 762 | ATOM 694 C GLU 89 -0.187 17.674 -33.882 1.00314.10 C 763 | ATOM 695 O GLU 89 0.252 17.307 -32.796 1.00314.10 O 764 | ATOM 696 N GLU 90 -1.179 17.035 -34.523 1.00253.92 N 765 | ATOM 697 CA GLU 90 -1.917 15.935 -33.981 1.00253.92 C 766 | ATOM 698 CB GLU 90 -2.998 15.437 -34.957 1.00253.92 C 767 | ATOM 699 CG GLU 90 -3.836 14.261 -34.452 1.00253.92 C 768 | ATOM 700 CD GLU 90 -3.211 12.978 -34.978 1.00253.92 C 769 | ATOM 701 OE1 GLU 90 -2.045 13.035 -35.453 1.00253.92 O 770 | ATOM 702 OE2 GLU 90 -3.897 11.922 -34.925 1.00253.92 O 771 | ATOM 703 C GLU 90 -0.971 14.824 -33.684 1.00253.92 C 772 | ATOM 704 O GLU 90 -1.141 14.106 -32.701 1.00253.92 O 773 | ATOM 705 N GLU 91 0.046 14.626 -34.539 1.00267.00 N 774 | ATOM 706 CA GLU 91 0.978 13.589 -34.226 1.00267.00 C 775 | ATOM 707 CB GLU 91 1.646 12.985 -35.467 1.00267.00 C 776 | ATOM 708 CG GLU 91 0.678 12.209 -36.359 1.00267.00 C 777 | ATOM 709 CD GLU 91 1.422 11.865 -37.637 1.00267.00 C 778 | ATOM 710 OE1 GLU 91 2.380 12.611 -37.977 1.00267.00 O 779 | ATOM 711 OE2 GLU 91 1.046 10.857 -38.292 1.00267.00 O 780 | ATOM 712 C GLU 91 2.054 14.223 -33.404 1.00267.00 C 781 | ATOM 713 O GLU 91 2.725 15.149 -33.851 1.00267.00 O 782 | ATOM 714 N ASP 92 2.273 13.702 -32.183 1.00366.00 N 783 | ATOM 715 CA ASP 92 3.263 14.234 -31.288 1.00366.00 C 784 | ATOM 716 CB ASP 92 4.711 14.029 -31.761 1.00366.00 C 785 | ATOM 717 CG ASP 92 5.052 12.553 -31.614 1.00366.00 C 786 | ATOM 718 OD1 ASP 92 4.103 11.724 -31.588 1.00366.00 O 787 | ATOM 719 OD2 ASP 92 6.267 12.235 -31.513 1.00366.00 O 788 | ATOM 720 C ASP 92 3.057 15.690 -31.048 1.00366.00 C 789 | ATOM 721 O ASP 92 3.961 16.509 -31.207 1.00366.00 O 790 | ATOM 722 N ASP 93 1.840 16.058 -30.634 1.00333.18 N 791 | ATOM 723 CA ASP 93 1.601 17.429 -30.322 1.00333.18 C 792 | ATOM 724 CB ASP 93 0.114 17.743 -30.103 1.00333.18 C 793 | ATOM 725 CG ASP 93 -0.343 16.843 -28.964 1.00333.18 C 794 | ATOM 726 OD1 ASP 93 -0.382 15.601 -29.175 1.00333.18 O 795 | ATOM 727 OD2 ASP 93 -0.634 17.380 -27.862 1.00333.18 O 796 | ATOM 728 C ASP 93 2.265 17.706 -29.015 1.00333.18 C 797 | ATOM 729 O ASP 93 2.783 16.826 -28.338 1.00333.18 O 798 | ATOM 730 N ILE 94 2.261 18.990 -28.665 1.00370.89 N 799 | ATOM 731 CA ILE 94 2.677 19.599 -27.447 1.00370.89 C 800 | ATOM 732 CB ILE 94 3.654 20.726 -27.620 1.00370.89 C 801 | ATOM 733 CG1 ILE 94 3.002 21.891 -28.381 1.00370.89 C 802 | ATOM 734 CG2 ILE 94 4.913 20.164 -28.306 1.00370.89 C 803 | ATOM 735 CD1 ILE 94 3.784 23.201 -28.289 1.00370.89 C 804 | ATOM 736 C ILE 94 1.385 20.193 -26.958 1.00370.89 C 805 | ATOM 737 O ILE 94 0.327 19.657 -27.281 1.00370.89 O 806 | ATOM 738 N ALA 95 1.432 21.221 -26.084 1.00376.37 N 807 | ATOM 739 CA ALA 95 0.270 21.940 -25.609 1.00376.37 C 808 | ATOM 740 CB ALA 95 -1.077 21.239 -25.575 1.00376.37 C 809 | ATOM 741 C ALA 95 0.575 22.435 -24.249 1.00376.37 C 810 | ATOM 742 O ALA 95 1.715 22.790 -23.979 1.00376.37 O 811 | ATOM 743 N ARG 96 -0.438 22.515 -23.368 1.00439.07 N 812 | ATOM 744 CA ARG 96 -0.175 22.991 -22.042 1.00439.07 C 813 | ATOM 745 CB ARG 96 -1.419 23.016 -21.132 1.00439.07 C 814 | ATOM 746 CG ARG 96 -1.238 23.787 -19.828 1.00439.07 C 815 | ATOM 747 CD ARG 96 -2.403 23.630 -18.848 1.00439.07 C 816 | ATOM 748 NE ARG 96 -3.668 23.968 -19.561 1.00439.07 N 817 | ATOM 749 CZ ARG 96 -4.139 25.250 -19.594 1.00439.07 C 818 | ATOM 750 NH1 ARG 96 -3.431 26.264 -19.018 1.00439.07 N 819 | ATOM 751 NH2 ARG 96 -5.326 25.512 -20.211 1.00439.07 N 820 | ATOM 752 C ARG 96 0.866 22.088 -21.472 1.00439.07 C 821 | ATOM 753 O ARG 96 0.947 20.901 -21.760 1.00439.07 O 822 | ATOM 754 N LEU 97 1.769 22.621 -20.663 1.00481.55 N 823 | ATOM 755 CA LEU 97 2.809 21.714 -20.313 1.00481.55 C 824 | ATOM 756 CB LEU 97 4.099 22.146 -21.012 1.00481.55 C 825 | ATOM 757 CG LEU 97 3.956 22.110 -22.553 1.00481.55 C 826 | ATOM 758 CD1 LEU 97 5.226 22.545 -23.307 1.00481.55 C 827 | ATOM 759 CD2 LEU 97 3.451 20.736 -23.019 1.00481.55 C 828 | ATOM 760 C LEU 97 2.994 21.886 -18.884 1.00481.55 C 829 | ATOM 761 O LEU 97 2.831 22.995 -18.397 1.00481.55 O 830 | ATOM 762 N VAL 98 3.273 20.802 -18.154 1.00474.79 N 831 | ATOM 763 CA VAL 98 3.449 21.025 -16.774 1.00474.79 C 832 | ATOM 764 CB VAL 98 2.181 21.031 -15.981 1.00474.79 C 833 | ATOM 765 CG1 VAL 98 2.548 21.665 -14.649 1.00474.79 C 834 | ATOM 766 CG2 VAL 98 1.022 21.712 -16.724 1.00474.79 C 835 | ATOM 767 C VAL 98 4.417 20.059 -16.193 1.00474.79 C 836 | ATOM 768 O VAL 98 4.461 18.918 -16.625 1.00474.79 O 837 | ATOM 769 N ILE 99 5.316 20.467 -15.270 1.00546.41 N 838 | ATOM 770 CA ILE 99 5.975 19.317 -14.692 1.00546.41 C 839 | ATOM 771 CB ILE 99 7.304 18.846 -15.160 1.00546.41 C 840 | ATOM 772 CG1 ILE 99 7.419 17.329 -14.936 1.00546.41 C 841 | ATOM 773 CG2 ILE 99 8.294 19.542 -14.265 1.00546.41 C 842 | ATOM 774 CD1 ILE 99 8.525 16.588 -15.671 1.00546.41 C 843 | ATOM 775 C ILE 99 6.160 19.463 -13.207 1.00546.41 C 844 | ATOM 776 O ILE 99 5.844 20.499 -12.635 1.00546.41 O 845 | ATOM 777 N GLY 100 6.539 18.382 -12.493 1.00353.33 N 846 | ATOM 778 CA GLY 100 6.709 18.581 -11.095 1.00353.33 C 847 | ATOM 779 C GLY 100 7.877 17.919 -10.472 1.00353.33 C 848 | ATOM 780 O GLY 100 8.238 16.796 -10.788 1.00353.33 O 849 | ATOM 781 N ILE 101 8.328 18.609 -9.410 1.00488.04 N 850 | ATOM 782 CA ILE 101 9.531 18.669 -8.616 1.00488.04 C 851 | ATOM 783 CB ILE 101 9.839 20.082 -8.905 1.00488.04 C 852 | ATOM 784 CG1 ILE 101 10.514 20.496 -10.188 1.00488.04 C 853 | ATOM 785 CG2 ILE 101 10.140 20.727 -7.639 1.00488.04 C 854 | ATOM 786 CD1 ILE 101 10.250 21.963 -10.406 1.00488.04 C 855 | ATOM 787 C ILE 101 9.141 18.508 -7.132 1.00488.04 C 856 | ATOM 788 O ILE 101 7.991 18.295 -6.861 1.00488.04 O 857 | ATOM 789 N ALA 102 9.960 18.414 -6.063 1.00310.54 N 858 | ATOM 790 CA ALA 102 9.218 18.528 -4.801 1.00310.54 C 859 | ATOM 791 CB ALA 102 8.433 17.284 -4.377 1.00310.54 C 860 | ATOM 792 C ALA 102 10.100 18.596 -3.591 1.00310.54 C 861 | ATOM 793 O ALA 102 10.718 17.586 -3.312 1.00310.54 O 862 | ATOM 794 N ALA 103 10.093 19.717 -2.807 1.00342.28 N 863 | ATOM 795 CA ALA 103 10.750 19.904 -1.522 1.00342.28 C 864 | ATOM 796 CB ALA 103 12.053 20.609 -1.338 1.00342.28 C 865 | ATOM 797 C ALA 103 10.209 20.940 -0.642 1.00342.28 C 866 | ATOM 798 O ALA 103 10.019 22.069 -1.068 1.00342.28 O 867 | ATOM 799 N ARG 104 10.037 20.595 0.626 1.00371.89 N 868 | ATOM 800 CA ARG 104 9.589 21.477 1.635 1.00371.89 C 869 | ATOM 801 CB ARG 104 9.120 20.817 2.943 1.00371.89 C 870 | ATOM 802 CG ARG 104 7.793 20.063 2.836 1.00371.89 C 871 | ATOM 803 CD ARG 104 7.232 19.639 4.195 1.00371.89 C 872 | ATOM 804 NE ARG 104 7.283 20.835 5.082 1.00371.89 N 873 | ATOM 805 CZ ARG 104 6.279 21.759 5.049 1.00371.89 C 874 | ATOM 806 NH1 ARG 104 5.215 21.581 4.212 1.00371.89 N 875 | ATOM 807 NH2 ARG 104 6.337 22.863 5.849 1.00371.89 N 876 | ATOM 808 C ARG 104 10.751 22.358 1.941 1.00371.89 C 877 | ATOM 809 O ARG 104 10.604 23.323 2.685 1.00371.89 O 878 | ATOM 810 N ASN 105 11.954 22.003 1.427 1.00213.37 N 879 | ATOM 811 CA ASN 105 13.114 22.822 1.650 1.00213.37 C 880 | ATOM 812 CB ASN 105 14.435 22.263 1.086 1.00213.37 C 881 | ATOM 813 CG ASN 105 14.937 21.178 2.031 1.00213.37 C 882 | ATOM 814 OD1 ASN 105 14.559 20.013 1.921 1.00213.37 O 883 | ATOM 815 ND2 ASN 105 15.820 21.573 2.987 1.00213.37 N 884 | ATOM 816 C ASN 105 12.844 24.129 0.989 1.00213.37 C 885 | ATOM 817 O ASN 105 12.251 24.198 -0.087 1.00213.37 O 886 | ATOM 818 N ASN 106 13.298 25.199 1.663 1.00243.89 N 887 | ATOM 819 CA ASN 106 12.993 26.560 1.343 1.00243.89 C 888 | ATOM 820 CB ASN 106 13.724 27.537 2.280 1.00243.89 C 889 | ATOM 821 CG ASN 106 13.134 28.929 2.097 1.00243.89 C 890 | ATOM 822 OD1 ASN 106 12.110 29.102 1.438 1.00243.89 O 891 | ATOM 823 ND2 ASN 106 13.801 29.953 2.696 1.00243.89 N 892 | ATOM 824 C ASN 106 13.395 26.919 -0.046 1.00243.89 C 893 | ATOM 825 O ASN 106 12.574 27.423 -0.811 1.00243.89 O 894 | ATOM 826 N GLU 107 14.652 26.636 -0.427 1.00232.38 N 895 | ATOM 827 CA GLU 107 15.114 27.084 -1.705 1.00232.38 C 896 | ATOM 828 CB GLU 107 16.581 26.703 -1.973 1.00232.38 C 897 | ATOM 829 CG GLU 107 17.248 27.574 -3.040 1.00232.38 C 898 | ATOM 830 CD GLU 107 17.590 28.906 -2.382 1.00232.38 C 899 | ATOM 831 OE1 GLU 107 17.425 29.011 -1.137 1.00232.38 O 900 | ATOM 832 OE2 GLU 107 18.022 29.837 -3.112 1.00232.38 O 901 | ATOM 833 C GLU 107 14.266 26.434 -2.729 1.00232.38 C 902 | ATOM 834 O GLU 107 13.848 27.036 -3.716 1.00232.38 O 903 | ATOM 835 N HIS 108 13.962 25.164 -2.482 1.00342.71 N 904 | ATOM 836 CA HIS 108 13.164 24.410 -3.378 1.00342.71 C 905 | ATOM 837 ND1 HIS 108 12.409 21.346 -4.371 1.00342.71 N 906 | ATOM 838 CG HIS 108 11.900 22.376 -3.657 1.00342.71 C 907 | ATOM 839 CB HIS 108 12.772 23.112 -2.735 1.00342.71 C 908 | ATOM 840 NE2 HIS 108 10.260 21.447 -4.863 1.00342.71 N 909 | ATOM 841 CD2 HIS 108 10.579 22.435 -3.963 1.00342.71 C 910 | ATOM 842 CE1 HIS 108 11.402 20.827 -5.056 1.00342.71 C 911 | ATOM 843 C HIS 108 11.842 25.050 -3.558 1.00342.71 C 912 | ATOM 844 O HIS 108 11.377 25.282 -4.668 1.00342.71 O 913 | ATOM 845 N ILE 109 11.166 25.293 -2.439 1.00340.70 N 914 | ATOM 846 CA ILE 109 9.807 25.715 -2.496 1.00340.70 C 915 | ATOM 847 CB ILE 109 9.215 25.870 -1.121 1.00340.70 C 916 | ATOM 848 CG1 ILE 109 7.676 25.919 -1.158 1.00340.70 C 917 | ATOM 849 CG2 ILE 109 9.866 27.101 -0.473 1.00340.70 C 918 | ATOM 850 CD1 ILE 109 7.093 27.160 -1.829 1.00340.70 C 919 | ATOM 851 C ILE 109 9.753 27.016 -3.230 1.00340.70 C 920 | ATOM 852 O ILE 109 8.807 27.306 -3.955 1.00340.70 O 921 | ATOM 853 N GLN 110 10.768 27.869 -3.059 1.00336.17 N 922 | ATOM 854 CA GLN 110 10.669 29.143 -3.699 1.00336.17 C 923 | ATOM 855 CB GLN 110 11.885 30.036 -3.388 1.00336.17 C 924 | ATOM 856 CG GLN 110 12.028 30.422 -1.916 1.00336.17 C 925 | ATOM 857 CD GLN 110 11.330 31.755 -1.702 1.00336.17 C 926 | ATOM 858 OE1 GLN 110 10.180 31.942 -2.094 1.00336.17 O 927 | ATOM 859 NE2 GLN 110 12.055 32.719 -1.072 1.00336.17 N 928 | ATOM 860 C GLN 110 10.630 28.994 -5.187 1.00336.17 C 929 | ATOM 861 O GLN 110 9.772 29.572 -5.851 1.00336.17 O 930 | ATOM 862 N VAL 111 11.539 28.181 -5.756 1.00402.52 N 931 | ATOM 863 CA VAL 111 11.605 28.088 -7.184 1.00402.52 C 932 | ATOM 864 CB VAL 111 12.857 27.425 -7.676 1.00402.52 C 933 | ATOM 865 CG1 VAL 111 14.024 28.391 -7.411 1.00402.52 C 934 | ATOM 866 CG2 VAL 111 13.049 26.094 -6.950 1.00402.52 C 935 | ATOM 867 C VAL 111 10.382 27.449 -7.723 1.00402.52 C 936 | ATOM 868 O VAL 111 9.867 27.789 -8.778 1.00402.52 O 937 | ATOM 869 N ILE 112 9.907 26.458 -6.995 1.00454.82 N 938 | ATOM 870 CA ILE 112 8.811 25.634 -7.316 1.00454.82 C 939 | ATOM 871 CB ILE 112 9.067 24.596 -6.257 1.00454.82 C 940 | ATOM 872 CG1 ILE 112 8.911 23.302 -6.921 1.00454.82 C 941 | ATOM 873 CG2 ILE 112 8.407 24.841 -4.927 1.00454.82 C 942 | ATOM 874 CD1 ILE 112 9.740 23.579 -8.113 1.00454.82 C 943 | ATOM 875 C ILE 112 7.561 26.484 -7.323 1.00454.82 C 944 | ATOM 876 O ILE 112 6.731 26.408 -8.229 1.00454.82 O 945 | ATOM 877 N THR 113 7.411 27.375 -6.334 1.00329.57 N 946 | ATOM 878 CA THR 113 6.257 28.228 -6.278 1.00329.57 C 947 | ATOM 879 CB THR 113 6.158 29.040 -5.017 1.00329.57 C 948 | ATOM 880 OG1 THR 113 4.865 29.616 -4.910 1.00329.57 O 949 | ATOM 881 CG2 THR 113 7.220 30.146 -5.041 1.00329.57 C 950 | ATOM 882 C THR 113 6.246 29.165 -7.438 1.00329.57 C 951 | ATOM 883 O THR 113 5.181 29.451 -7.986 1.00329.57 O 952 | ATOM 884 N SER 114 7.427 29.694 -7.821 1.00307.40 N 953 | ATOM 885 CA SER 114 7.476 30.643 -8.900 1.00307.40 C 954 | ATOM 886 CB SER 114 8.882 31.224 -9.125 1.00307.40 C 955 | ATOM 887 OG SER 114 9.274 31.988 -7.995 1.00307.40 O 956 | ATOM 888 C SER 114 7.067 29.969 -10.153 1.00307.40 C 957 | ATOM 889 O SER 114 6.378 30.548 -10.994 1.00307.40 O 958 | ATOM 890 N LEU 115 7.502 28.716 -10.339 1.00453.44 N 959 | ATOM 891 CA LEU 115 7.106 28.165 -11.581 1.00453.44 C 960 | ATOM 892 CB LEU 115 8.028 27.154 -12.240 1.00453.44 C 961 | ATOM 893 CG LEU 115 9.415 27.739 -12.580 1.00453.44 C 962 | ATOM 894 CD1 LEU 115 10.082 28.477 -11.413 1.00453.44 C 963 | ATOM 895 CD2 LEU 115 10.378 26.675 -13.107 1.00453.44 C 964 | ATOM 896 C LEU 115 5.611 27.913 -11.582 1.00453.44 C 965 | ATOM 897 O LEU 115 4.989 27.942 -12.636 1.00453.44 O 966 | ATOM 898 N THR 116 4.972 27.637 -10.422 1.00433.85 N 967 | ATOM 899 CA THR 116 3.533 27.401 -10.383 1.00433.85 C 968 | ATOM 900 CB THR 116 2.973 27.329 -8.934 1.00433.85 C 969 | ATOM 901 OG1 THR 116 2.582 28.570 -8.368 1.00433.85 O 970 | ATOM 902 CG2 THR 116 4.039 26.784 -7.980 1.00433.85 C 971 | ATOM 903 C THR 116 2.878 28.640 -10.906 1.00433.85 C 972 | ATOM 904 O THR 116 1.895 28.572 -11.647 1.00433.85 O 973 | ATOM 905 N ASN 117 3.400 29.812 -10.487 1.00336.83 N 974 | ATOM 906 CA ASN 117 2.705 31.017 -10.802 1.00336.83 C 975 | ATOM 907 CB ASN 117 3.221 32.279 -10.072 1.00336.83 C 976 | ATOM 908 CG ASN 117 4.611 32.700 -10.539 1.00336.83 C 977 | ATOM 909 OD1 ASN 117 4.815 33.087 -11.688 1.00336.83 O 978 | ATOM 910 ND2 ASN 117 5.590 32.676 -9.597 1.00336.83 N 979 | ATOM 911 C ASN 117 2.774 31.235 -12.275 1.00336.83 C 980 | ATOM 912 O ASN 117 1.806 31.691 -12.885 1.00336.83 O 981 | ATOM 913 N ALA 118 3.942 30.936 -12.881 1.00274.95 N 982 | ATOM 914 CA ALA 118 4.064 31.175 -14.289 1.00274.95 C 983 | ATOM 915 CB ALA 118 5.509 31.139 -14.812 1.00274.95 C 984 | ATOM 916 C ALA 118 3.142 30.284 -15.079 1.00274.95 C 985 | ATOM 917 O ALA 118 2.568 30.644 -16.111 1.00274.95 O 986 | ATOM 918 N LEU 119 2.984 29.044 -14.624 1.00422.97 N 987 | ATOM 919 CA LEU 119 2.137 28.168 -15.357 1.00422.97 C 988 | ATOM 920 CB LEU 119 2.352 26.750 -14.855 1.00422.97 C 989 | ATOM 921 CG LEU 119 1.320 25.984 -14.027 1.00422.97 C 990 | ATOM 922 CD1 LEU 119 2.129 24.887 -13.375 1.00422.97 C 991 | ATOM 923 CD2 LEU 119 0.434 26.744 -13.049 1.00422.97 C 992 | ATOM 924 C LEU 119 0.704 28.695 -15.291 1.00422.97 C 993 | ATOM 925 O LEU 119 -0.048 28.613 -16.265 1.00422.97 O 994 | ATOM 926 N ASP 120 0.282 29.288 -14.148 1.00229.18 N 995 | ATOM 927 CA ASP 120 -1.083 29.761 -13.995 1.00229.18 C 996 | ATOM 928 CB ASP 120 -1.334 30.404 -12.620 1.00229.18 C 997 | ATOM 929 CG ASP 120 -1.281 29.304 -11.570 1.00229.18 C 998 | ATOM 930 OD1 ASP 120 -1.775 28.184 -11.868 1.00229.18 O 999 | ATOM 931 OD2 ASP 120 -0.742 29.565 -10.462 1.00229.18 O 1000 | ATOM 932 C ASP 120 -1.303 30.850 -15.047 1.00229.18 C 1001 | ATOM 933 O ASP 120 -2.337 30.862 -15.719 1.00229.18 O 1002 | ATOM 934 N ASP 121 -0.287 31.737 -15.254 1.00400.16 N 1003 | ATOM 935 CA ASP 121 -0.237 32.931 -16.107 1.00400.16 C 1004 | ATOM 936 CB ASP 121 0.945 33.861 -15.799 1.00400.16 C 1005 | ATOM 937 CG ASP 121 0.590 34.667 -14.558 1.00400.16 C 1006 | ATOM 938 OD1 ASP 121 0.764 34.133 -13.431 1.00400.16 O 1007 | ATOM 939 OD2 ASP 121 0.142 35.833 -14.725 1.00400.16 O 1008 | ATOM 940 C ASP 121 -0.143 32.569 -17.554 1.00400.16 C 1009 | ATOM 941 O ASP 121 0.138 33.385 -18.446 1.00400.16 O 1010 | ATOM 942 N GLU 122 -0.602 31.350 -17.797 1.00472.79 N 1011 | ATOM 943 CA GLU 122 -0.543 30.513 -18.950 1.00472.79 C 1012 | ATOM 944 CB GLU 122 -1.457 29.277 -18.884 1.00472.79 C 1013 | ATOM 945 CG GLU 122 -2.922 29.566 -19.231 1.00472.79 C 1014 | ATOM 946 CD GLU 122 -3.578 30.336 -18.099 1.00472.79 C 1015 | ATOM 947 OE1 GLU 122 -3.528 31.595 -18.125 1.00472.79 O 1016 | ATOM 948 OE2 GLU 122 -4.138 29.673 -17.186 1.00472.79 O 1017 | ATOM 949 C GLU 122 -0.940 31.212 -20.152 1.00472.79 C 1018 | ATOM 950 O GLU 122 -1.067 30.499 -21.100 1.00472.79 O 1019 | ATOM 951 N SER 123 -1.437 32.448 -20.193 1.00207.91 N 1020 | ATOM 952 CA SER 123 -1.170 33.033 -21.489 1.00207.91 C 1021 | ATOM 953 CB SER 123 -1.458 34.544 -21.536 1.00207.91 C 1022 | ATOM 954 OG SER 123 -0.563 35.241 -20.681 1.00207.91 O 1023 | ATOM 955 C SER 123 0.333 32.839 -21.780 1.00207.91 C 1024 | ATOM 956 O SER 123 0.732 32.698 -22.935 1.00207.91 O 1025 | ATOM 957 N VAL 124 1.213 32.815 -20.744 1.00193.57 N 1026 | ATOM 958 CA VAL 124 2.602 32.466 -20.824 1.00193.57 C 1027 | ATOM 959 CB VAL 124 3.328 32.548 -19.514 1.00193.57 C 1028 | ATOM 960 CG1 VAL 124 4.786 32.127 -19.754 1.00193.57 C 1029 | ATOM 961 CG2 VAL 124 3.190 33.980 -18.968 1.00193.57 C 1030 | ATOM 962 C VAL 124 2.642 31.042 -21.330 1.00193.57 C 1031 | ATOM 963 O VAL 124 3.690 30.572 -21.771 1.00193.57 O 1032 | ATOM 964 N ILE 125 1.509 30.299 -21.220 1.00304.00 N 1033 | ATOM 965 CA ILE 125 1.417 28.962 -21.768 1.00304.00 C 1034 | ATOM 966 CB ILE 125 0.134 28.117 -21.613 1.00304.00 C 1035 | ATOM 967 CG1 ILE 125 0.446 26.616 -21.708 1.00304.00 C 1036 | ATOM 968 CG2 ILE 125 -0.879 28.372 -22.752 1.00304.00 C 1037 | ATOM 969 CD1 ILE 125 0.868 26.120 -23.089 1.00304.00 C 1038 | ATOM 970 C ILE 125 1.627 29.115 -23.195 1.00304.00 C 1039 | ATOM 971 O ILE 125 2.327 28.316 -23.801 1.00304.00 O 1040 | ATOM 972 N GLU 126 1.015 30.165 -23.747 1.00134.98 N 1041 | ATOM 973 CA GLU 126 1.072 30.409 -25.141 1.00134.98 C 1042 | ATOM 974 CB GLU 126 0.155 31.562 -25.587 1.00134.98 C 1043 | ATOM 975 CG GLU 126 -1.328 31.222 -25.401 1.00134.98 C 1044 | ATOM 976 CD GLU 126 -2.166 32.376 -25.928 1.00134.98 C 1045 | ATOM 977 OE1 GLU 126 -1.600 33.231 -26.659 1.00134.98 O 1046 | ATOM 978 OE2 GLU 126 -3.385 32.412 -25.611 1.00134.98 O 1047 | ATOM 979 C GLU 126 2.479 30.718 -25.519 1.00134.98 C 1048 | ATOM 980 O GLU 126 2.958 30.248 -26.549 1.00134.98 O 1049 | ATOM 981 N ARG 127 3.173 31.500 -24.665 1.00281.81 N 1050 | ATOM 982 CA ARG 127 4.523 31.925 -24.915 1.00281.81 C 1051 | ATOM 983 CB ARG 127 5.088 32.841 -23.810 1.00281.81 C 1052 | ATOM 984 CG ARG 127 4.489 34.251 -23.771 1.00281.81 C 1053 | ATOM 985 CD ARG 127 5.384 35.308 -24.428 1.00281.81 C 1054 | ATOM 986 NE ARG 127 4.985 35.425 -25.861 1.00281.81 N 1055 | ATOM 987 CZ ARG 127 4.035 36.336 -26.222 1.00281.81 C 1056 | ATOM 988 NH1 ARG 127 3.476 37.142 -25.272 1.00281.81 N 1057 | ATOM 989 NH2 ARG 127 3.656 36.456 -27.529 1.00281.81 N 1058 | ATOM 990 C ARG 127 5.407 30.722 -24.979 1.00281.81 C 1059 | ATOM 991 O ARG 127 6.248 30.657 -25.868 1.00281.81 O 1060 | ATOM 992 N LEU 128 5.220 29.742 -24.065 1.00312.84 N 1061 | ATOM 993 CA LEU 128 5.994 28.517 -23.989 1.00312.84 C 1062 | ATOM 994 CB LEU 128 5.424 27.603 -22.893 1.00312.84 C 1063 | ATOM 995 CG LEU 128 5.722 26.107 -23.112 1.00312.84 C 1064 | ATOM 996 CD1 LEU 128 7.213 25.780 -23.042 1.00312.84 C 1065 | ATOM 997 CD2 LEU 128 4.861 25.234 -22.191 1.00312.84 C 1066 | ATOM 998 C LEU 128 5.828 27.741 -25.238 1.00312.84 C 1067 | ATOM 999 O LEU 128 6.795 27.210 -25.793 1.00312.84 O 1068 | ATOM 1000 N ALA 129 4.576 27.646 -25.707 1.00232.46 N 1069 | ATOM 1001 CA ALA 129 4.385 26.833 -26.867 1.00232.46 C 1070 | ATOM 1002 CB ALA 129 2.907 26.728 -27.282 1.00232.46 C 1071 | ATOM 1003 C ALA 129 5.144 27.420 -28.022 1.00232.46 C 1072 | ATOM 1004 O ALA 129 5.837 26.692 -28.745 1.00232.46 O 1073 | ATOM 1005 N HIS 130 5.079 28.768 -28.177 1.00252.01 N 1074 | ATOM 1006 CA HIS 130 5.678 29.377 -29.341 1.00252.01 C 1075 | ATOM 1007 ND1 HIS 130 3.353 31.280 -30.601 1.00252.01 N 1076 | ATOM 1008 CG HIS 130 4.147 31.420 -29.483 1.00252.01 C 1077 | ATOM 1009 CB HIS 130 5.554 30.913 -29.376 1.00252.01 C 1078 | ATOM 1010 NE2 HIS 130 2.146 32.391 -29.098 1.00252.01 N 1079 | ATOM 1011 CD2 HIS 130 3.394 32.101 -28.577 1.00252.01 C 1080 | ATOM 1012 CE1 HIS 130 2.169 31.879 -30.315 1.00252.01 C 1081 | ATOM 1013 C HIS 130 7.171 29.071 -29.346 1.00252.01 C 1082 | ATOM 1014 O HIS 130 7.774 28.562 -30.304 1.00252.01 O 1083 | ATOM 1015 N THR 131 7.765 29.257 -28.163 1.00439.16 N 1084 | ATOM 1016 CA THR 131 9.176 29.262 -27.915 1.00439.16 C 1085 | ATOM 1017 CB THR 131 9.448 29.768 -26.532 1.00439.16 C 1086 | ATOM 1018 OG1 THR 131 10.675 30.478 -26.496 1.00439.16 O 1087 | ATOM 1019 CG2 THR 131 9.488 28.571 -25.568 1.00439.16 C 1088 | ATOM 1020 C THR 131 9.747 27.901 -28.077 1.00439.16 C 1089 | ATOM 1021 O THR 131 10.937 27.740 -27.921 1.00439.16 O 1090 | ATOM 1022 N THR 132 9.034 26.947 -28.671 1.00408.93 N 1091 | ATOM 1023 CA THR 132 9.174 25.508 -28.657 1.00408.93 C 1092 | ATOM 1024 CB THR 132 8.388 24.890 -29.788 1.00408.93 C 1093 | ATOM 1025 OG1 THR 132 8.234 23.488 -29.618 1.00408.93 O 1094 | ATOM 1026 CG2 THR 132 9.120 25.192 -31.104 1.00408.93 C 1095 | ATOM 1027 C THR 132 10.566 24.994 -28.712 1.00408.93 C 1096 | ATOM 1028 O THR 132 10.571 23.799 -28.617 1.00408.93 O 1097 | ATOM 1029 N SER 133 11.693 25.629 -29.119 1.00229.20 N 1098 | ATOM 1030 CA SER 133 12.941 25.032 -28.653 1.00229.20 C 1099 | ATOM 1031 CB SER 133 14.197 25.836 -29.026 1.00229.20 C 1100 | ATOM 1032 OG SER 133 15.357 25.184 -28.530 1.00229.20 O 1101 | ATOM 1033 C SER 133 12.907 24.951 -27.122 1.00229.20 C 1102 | ATOM 1034 O SER 133 12.283 25.778 -26.455 1.00229.20 O 1103 | ATOM 1035 N VAL 134 13.599 23.932 -26.533 1.00308.27 N 1104 | ATOM 1036 CA VAL 134 13.556 23.557 -25.128 1.00308.27 C 1105 | ATOM 1037 CB VAL 134 14.291 22.266 -24.901 1.00308.27 C 1106 | ATOM 1038 CG1 VAL 134 13.626 21.189 -25.775 1.00308.27 C 1107 | ATOM 1039 CG2 VAL 134 15.784 22.470 -25.217 1.00308.27 C 1108 | ATOM 1040 C VAL 134 14.127 24.580 -24.176 1.00308.27 C 1109 | ATOM 1041 O VAL 134 13.532 24.869 -23.136 1.00308.27 O 1110 | ATOM 1042 N ASP 135 15.297 25.159 -24.496 1.00136.77 N 1111 | ATOM 1043 CA ASP 135 15.917 26.099 -23.612 1.00136.77 C 1112 | ATOM 1044 CB ASP 135 17.244 26.643 -24.164 1.00136.77 C 1113 | ATOM 1045 CG ASP 135 18.316 25.591 -23.918 1.00136.77 C 1114 | ATOM 1046 OD1 ASP 135 18.669 25.381 -22.726 1.00136.77 O 1115 | ATOM 1047 OD2 ASP 135 18.789 24.977 -24.910 1.00136.77 O 1116 | ATOM 1048 C ASP 135 14.981 27.233 -23.455 1.00136.77 C 1117 | ATOM 1049 O ASP 135 14.955 27.890 -22.425 1.00136.77 O 1118 | ATOM 1050 N GLU 136 14.199 27.492 -24.501 1.00177.74 N 1119 | ATOM 1051 CA GLU 136 13.224 28.533 -24.562 1.00177.74 C 1120 | ATOM 1052 CB GLU 136 12.617 28.598 -25.956 1.00177.74 C 1121 | ATOM 1053 CG GLU 136 13.562 29.133 -27.033 1.00177.74 C 1122 | ATOM 1054 CD GLU 136 13.451 30.651 -27.031 1.00177.74 C 1123 | ATOM 1055 OE1 GLU 136 13.607 31.253 -25.936 1.00177.74 O 1124 | ATOM 1056 OE2 GLU 136 13.203 31.228 -28.124 1.00177.74 O 1125 | ATOM 1057 C GLU 136 12.118 28.304 -23.564 1.00177.74 C 1126 | ATOM 1058 O GLU 136 11.569 29.269 -23.043 1.00177.74 O 1127 | ATOM 1059 N VAL 137 11.701 27.045 -23.310 1.00311.94 N 1128 | ATOM 1060 CA VAL 137 10.651 26.772 -22.358 1.00311.94 C 1129 | ATOM 1061 CB VAL 137 10.412 25.317 -22.218 1.00311.94 C 1130 | ATOM 1062 CG1 VAL 137 9.470 25.182 -21.031 1.00311.94 C 1131 | ATOM 1063 CG2 VAL 137 9.914 24.739 -23.550 1.00311.94 C 1132 | ATOM 1064 C VAL 137 11.119 27.225 -21.000 1.00311.94 C 1133 | ATOM 1065 O VAL 137 10.444 27.962 -20.272 1.00311.94 O 1134 | ATOM 1066 N LEU 138 12.339 26.775 -20.657 1.00167.23 N 1135 | ATOM 1067 CA LEU 138 12.968 27.020 -19.399 1.00167.23 C 1136 | ATOM 1068 CB LEU 138 14.375 26.396 -19.323 1.00167.23 C 1137 | ATOM 1069 CG LEU 138 14.498 24.927 -19.783 1.00167.23 C 1138 | ATOM 1070 CD1 LEU 138 15.933 24.413 -19.587 1.00167.23 C 1139 | ATOM 1071 CD2 LEU 138 13.441 24.010 -19.156 1.00167.23 C 1140 | ATOM 1072 C LEU 138 13.212 28.472 -19.332 1.00167.23 C 1141 | ATOM 1073 O LEU 138 13.006 29.106 -18.304 1.00167.23 O 1142 | ATOM 1074 N GLU 139 13.673 29.002 -20.473 1.00170.51 N 1143 | ATOM 1075 CA GLU 139 14.056 30.353 -20.662 1.00170.51 C 1144 | ATOM 1076 CB GLU 139 14.682 30.702 -22.021 1.00170.51 C 1145 | ATOM 1077 CG GLU 139 16.162 30.330 -22.121 1.00170.51 C 1146 | ATOM 1078 CD GLU 139 16.750 31.068 -23.316 1.00170.51 C 1147 | ATOM 1079 OE1 GLU 139 16.236 32.172 -23.640 1.00170.51 O 1148 | ATOM 1080 OE2 GLU 139 17.728 30.546 -23.914 1.00170.51 O 1149 | ATOM 1081 C GLU 139 12.841 31.205 -20.496 1.00170.51 C 1150 | ATOM 1082 O GLU 139 12.990 32.289 -19.977 1.00170.51 O 1151 | ATOM 1083 N LEU 140 11.637 30.800 -20.958 1.00313.97 N 1152 | ATOM 1084 CA LEU 140 10.421 31.568 -20.868 1.00313.97 C 1153 | ATOM 1085 CB LEU 140 9.233 30.941 -21.612 1.00313.97 C 1154 | ATOM 1086 CG LEU 140 7.956 31.791 -21.496 1.00313.97 C 1155 | ATOM 1087 CD1 LEU 140 8.157 33.185 -22.107 1.00313.97 C 1156 | ATOM 1088 CD2 LEU 140 6.747 31.063 -22.095 1.00313.97 C 1157 | ATOM 1089 C LEU 140 10.050 31.681 -19.443 1.00313.97 C 1158 | ATOM 1090 O LEU 140 9.666 32.747 -18.966 1.00313.97 O 1159 | ATOM 1091 N LEU 141 10.175 30.569 -18.704 1.00307.52 N 1160 | ATOM 1092 CA LEU 141 9.811 30.696 -17.336 1.00307.52 C 1161 | ATOM 1093 CB LEU 141 10.104 29.474 -16.511 1.00307.52 C 1162 | ATOM 1094 CG LEU 141 10.087 29.900 -15.041 1.00307.52 C 1163 | ATOM 1095 CD1 LEU 141 8.669 29.880 -14.449 1.00307.52 C 1164 | ATOM 1096 CD2 LEU 141 11.244 29.249 -14.268 1.00307.52 C 1165 | ATOM 1097 C LEU 141 10.675 31.695 -16.643 1.00307.52 C 1166 | ATOM 1098 O LEU 141 10.185 32.532 -15.886 1.00307.52 O 1167 | ATOM 1099 N ALA 142 11.993 31.595 -16.873 1.00195.62 N 1168 | ATOM 1100 CA ALA 142 12.968 32.428 -16.217 1.00195.62 C 1169 | ATOM 1101 CB ALA 142 14.411 32.042 -16.575 1.00195.62 C 1170 | ATOM 1102 C ALA 142 12.801 33.883 -16.593 1.00195.62 C 1171 | ATOM 1103 O ALA 142 13.122 34.742 -15.785 1.00195.62 O 1172 | ATOM 1104 N GLY 143 12.447 34.214 -17.857 1.00248.67 N 1173 | ATOM 1105 CA GLY 143 12.263 35.578 -18.338 1.00248.67 C 1174 | ATOM 1106 C GLY 143 11.111 36.204 -17.721 1.00248.67 C 1175 | ATOM 1107 O GLY 143 11.115 37.394 -17.427 1.00248.67 O 1176 | ATOM 1108 N ARG 144 10.072 35.391 -17.517 1.00400.33 N 1177 | ATOM 1109 CA ARG 144 8.934 35.914 -16.834 1.00400.33 C 1178 | ATOM 1110 CB ARG 144 7.861 34.844 -16.579 1.00400.33 C 1179 | ATOM 1111 CG ARG 144 6.643 35.359 -15.808 1.00400.33 C 1180 | ATOM 1112 CD ARG 144 6.574 34.854 -14.364 1.00400.33 C 1181 | ATOM 1113 NE ARG 144 7.457 35.707 -13.521 1.00400.33 N 1182 | ATOM 1114 CZ ARG 144 7.828 35.264 -12.284 1.00400.33 C 1183 | ATOM 1115 NH1 ARG 144 7.430 34.030 -11.859 1.00400.33 N 1184 | ATOM 1116 NH2 ARG 144 8.593 36.050 -11.471 1.00400.33 N 1185 | ATOM 1117 C ARG 144 9.502 36.321 -15.544 1.00400.33 C 1186 | ATOM 1118 O ARG 144 9.070 37.323 -14.980 1.00400.33 O 1187 | ATOM 1119 N LYS 145 10.484 35.505 -15.104 1.00258.51 N 1188 | ATOM 1120 CA LYS 145 11.367 35.768 -14.018 1.00258.51 C 1189 | ATOM 1121 CB LYS 145 10.888 36.821 -13.006 1.00258.51 C 1190 | ATOM 1122 CG LYS 145 11.968 37.209 -11.994 1.00258.51 C 1191 | ATOM 1123 CD LYS 145 11.654 38.483 -11.208 1.00258.51 C 1192 | ATOM 1124 CE LYS 145 12.741 38.856 -10.198 1.00258.51 C 1193 | ATOM 1125 NZ LYS 145 12.352 40.081 -9.465 1.00258.51 N 1194 | ATOM 1126 C LYS 145 11.502 34.452 -13.267 1.00258.51 C 1195 | ATOM 1127 O LYS 145 12.008 33.471 -13.875 1.00258.51 O 1196 | ATOM 1128 OXT LYS 145 11.093 34.410 -12.076 1.00258.51 O 1197 | TER 1129 LYS 145 1198 | END 1199 | -------------------------------------------------------------------------------- /tmscoring/tests/pdb2.pdb: -------------------------------------------------------------------------------- 1 | EXPDTA THEORETICAL MODEL, MODELLER 9.14 2015/03/28 00:28:29 2 | REMARK 6 MODELLER OBJECTIVE FUNCTION: -10258.2881 3 | REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 100.000 4 | REMARK 6 SEQUENCE: 1A3A 5 | REMARK 6 DOPE score: -10258.28809 6 | REMARK 6 GA341 score: 1.00000 7 | REMARK 6 DOPE-HR score: 2467.58740 8 | REMARK 6 Normalized DOPE score: 1.00108 9 | REMARK 6 TEMPLATE: temp_0_0 10 | REMARK 6 TEMPLATE: temp_0_1 11 | REMARK 6 TEMPLATE: temp_0_2 12 | REMARK 6 TEMPLATE: temp_0_3 13 | REMARK 6 TEMPLATE: temp_0_4 14 | REMARK 6 TEMPLATE: temp_0_5 15 | REMARK 6 TEMPLATE: temp_0_6 16 | REMARK 6 TEMPLATE: temp_0_7 17 | REMARK 6 TEMPLATE: temp_0_8 18 | REMARK 6 TEMPLATE: temp_0_9 19 | REMARK 6 TEMPLATE: temp_1_0 20 | REMARK 6 TEMPLATE: temp_1_1 21 | REMARK 6 TEMPLATE: temp_1_2 22 | REMARK 6 TEMPLATE: temp_1_3 23 | REMARK 6 TEMPLATE: temp_1_4 24 | REMARK 6 TEMPLATE: temp_1_5 25 | REMARK 6 TEMPLATE: temp_1_6 26 | REMARK 6 TEMPLATE: temp_1_7 27 | REMARK 6 TEMPLATE: temp_1_8 28 | REMARK 6 TEMPLATE: temp_1_9 29 | REMARK 6 TEMPLATE: temp_2_0 30 | REMARK 6 TEMPLATE: temp_2_1 31 | REMARK 6 TEMPLATE: temp_2_2 32 | REMARK 6 TEMPLATE: temp_2_3 33 | REMARK 6 TEMPLATE: temp_2_4 34 | REMARK 6 TEMPLATE: temp_2_5 35 | REMARK 6 TEMPLATE: temp_2_6 36 | REMARK 6 TEMPLATE: temp_2_7 37 | REMARK 6 TEMPLATE: temp_2_8 38 | REMARK 6 TEMPLATE: temp_2_9 39 | REMARK 6 TEMPLATE: temp_3_0 40 | REMARK 6 TEMPLATE: temp_3_1 41 | REMARK 6 TEMPLATE: temp_3_2 42 | REMARK 6 TEMPLATE: temp_3_3 43 | REMARK 6 TEMPLATE: temp_3_4 44 | REMARK 6 TEMPLATE: temp_3_5 45 | REMARK 6 TEMPLATE: temp_3_6 46 | REMARK 6 TEMPLATE: temp_3_7 47 | REMARK 6 TEMPLATE: temp_3_8 48 | REMARK 6 TEMPLATE: temp_3_9 49 | REMARK 6 TEMPLATE: temp_4_0 50 | REMARK 6 TEMPLATE: temp_4_1 51 | REMARK 6 TEMPLATE: temp_4_2 52 | REMARK 6 TEMPLATE: temp_4_3 53 | REMARK 6 TEMPLATE: temp_4_4 54 | REMARK 6 TEMPLATE: temp_4_5 55 | REMARK 6 TEMPLATE: temp_4_6 56 | REMARK 6 TEMPLATE: temp_4_7 57 | REMARK 6 TEMPLATE: temp_4_8 58 | REMARK 6 TEMPLATE: temp_4_9 59 | REMARK 6 TEMPLATE: temp_5_0 60 | REMARK 6 TEMPLATE: temp_5_1 61 | REMARK 6 TEMPLATE: temp_5_2 62 | REMARK 6 TEMPLATE: temp_5_3 63 | REMARK 6 TEMPLATE: temp_5_4 64 | REMARK 6 TEMPLATE: temp_5_5 65 | REMARK 6 TEMPLATE: temp_5_6 66 | REMARK 6 TEMPLATE: temp_5_7 67 | REMARK 6 TEMPLATE: temp_5_8 68 | REMARK 6 TEMPLATE: temp_5_9 69 | ATOM 1 N LEU 1 -11.605 17.078 5.723 1.00 68.88 N 70 | ATOM 2 CA LEU 1 -11.657 17.268 4.256 1.00 68.88 C 71 | ATOM 3 CB LEU 1 -11.184 18.684 3.882 1.00 68.88 C 72 | ATOM 4 CG LEU 1 -12.102 19.809 4.391 1.00 68.88 C 73 | ATOM 5 CD1 LEU 1 -11.576 21.188 3.967 1.00 68.88 C 74 | ATOM 6 CD2 LEU 1 -13.560 19.575 3.968 1.00 68.88 C 75 | ATOM 7 C LEU 1 -10.764 16.287 3.570 1.00 68.88 C 76 | ATOM 8 O LEU 1 -11.175 15.174 3.244 1.00 68.88 O 77 | ATOM 9 N PHE 2 -9.498 16.685 3.340 1.00115.32 N 78 | ATOM 10 CA PHE 2 -8.576 15.821 2.662 1.00115.32 C 79 | ATOM 11 CB PHE 2 -7.770 16.511 1.547 1.00115.32 C 80 | ATOM 12 CG PHE 2 -8.722 17.024 0.525 1.00115.32 C 81 | ATOM 13 CD1 PHE 2 -9.285 18.269 0.677 1.00115.32 C 82 | ATOM 14 CD2 PHE 2 -9.051 16.271 -0.579 1.00115.32 C 83 | ATOM 15 CE1 PHE 2 -10.167 18.758 -0.257 1.00115.32 C 84 | ATOM 16 CE2 PHE 2 -9.934 16.756 -1.516 1.00115.32 C 85 | ATOM 17 CZ PHE 2 -10.492 18.001 -1.356 1.00115.32 C 86 | ATOM 18 C PHE 2 -7.565 15.361 3.659 1.00115.32 C 87 | ATOM 19 O PHE 2 -7.334 16.017 4.673 1.00115.32 O 88 | ATOM 20 N LYS 3 -7.001 14.161 3.418 1.00232.01 N 89 | ATOM 21 CA LYS 3 -5.968 13.599 4.238 1.00232.01 C 90 | ATOM 22 CB LYS 3 -5.694 12.123 3.888 1.00232.01 C 91 | ATOM 23 CG LYS 3 -5.063 11.917 2.506 1.00232.01 C 92 | ATOM 24 CD LYS 3 -5.867 12.533 1.357 1.00232.01 C 93 | ATOM 25 CE LYS 3 -7.143 11.767 1.005 1.00232.01 C 94 | ATOM 26 NZ LYS 3 -7.885 12.480 -0.061 1.00232.01 N 95 | ATOM 27 C LYS 3 -4.689 14.358 4.041 1.00232.01 C 96 | ATOM 28 O LYS 3 -4.018 14.721 5.006 1.00232.01 O 97 | ATOM 29 N LEU 4 -4.346 14.633 2.764 1.00117.56 N 98 | ATOM 30 CA LEU 4 -3.101 15.237 2.362 1.00117.56 C 99 | ATOM 31 CB LEU 4 -2.781 14.991 0.872 1.00117.56 C 100 | ATOM 32 CG LEU 4 -2.599 13.505 0.513 1.00117.56 C 101 | ATOM 33 CD1 LEU 4 -2.188 13.323 -0.955 1.00117.56 C 102 | ATOM 34 CD2 LEU 4 -1.659 12.796 1.497 1.00117.56 C 103 | ATOM 35 C LEU 4 -3.162 16.717 2.569 1.00117.56 C 104 | ATOM 36 O LEU 4 -4.219 17.335 2.472 1.00117.56 O 105 | ATOM 37 N GLY 5 -2.002 17.324 2.884 1.00 71.54 N 106 | ATOM 38 CA GLY 5 -1.927 18.747 3.048 1.00 71.54 C 107 | ATOM 39 C GLY 5 -1.724 19.348 1.691 1.00 71.54 C 108 | ATOM 40 O GLY 5 -1.374 18.658 0.736 1.00 71.54 O 109 | ATOM 41 N ALA 6 -1.920 20.674 1.575 1.00135.97 N 110 | ATOM 42 CA ALA 6 -1.771 21.343 0.315 1.00135.97 C 111 | ATOM 43 CB ALA 6 -2.116 22.838 0.392 1.00135.97 C 112 | ATOM 44 C ALA 6 -0.355 21.234 -0.128 1.00135.97 C 113 | ATOM 45 O ALA 6 -0.079 21.027 -1.307 1.00135.97 O 114 | ATOM 46 N GLU 7 0.582 21.366 0.822 1.00179.24 N 115 | ATOM 47 CA GLU 7 1.981 21.346 0.517 1.00179.24 C 116 | ATOM 48 CB GLU 7 2.839 21.695 1.746 1.00179.24 C 117 | ATOM 49 CG GLU 7 2.555 20.839 2.982 1.00179.24 C 118 | ATOM 50 CD GLU 7 3.495 19.644 2.975 1.00179.24 C 119 | ATOM 51 OE1 GLU 7 4.450 19.646 2.154 1.00179.24 O 120 | ATOM 52 OE2 GLU 7 3.277 18.719 3.803 1.00179.24 O 121 | ATOM 53 C GLU 7 2.386 20.006 -0.020 1.00179.24 C 122 | ATOM 54 O GLU 7 3.234 19.923 -0.907 1.00179.24 O 123 | ATOM 55 N ASN 8 1.793 18.908 0.480 1.00226.13 N 124 | ATOM 56 CA ASN 8 2.258 17.625 0.035 1.00226.13 C 125 | ATOM 57 CB ASN 8 1.824 16.419 0.893 1.00226.13 C 126 | ATOM 58 CG ASN 8 0.334 16.165 0.829 1.00226.13 C 127 | ATOM 59 OD1 ASN 8 -0.345 16.510 -0.137 1.00226.13 O 128 | ATOM 60 ND2 ASN 8 -0.178 15.514 1.906 1.00226.13 N 129 | ATOM 61 C ASN 8 1.945 17.372 -1.405 1.00226.13 C 130 | ATOM 62 O ASN 8 2.641 16.602 -2.066 1.00226.13 O 131 | ATOM 63 N ILE 9 0.877 17.979 -1.944 1.00331.72 N 132 | ATOM 64 CA ILE 9 0.564 17.671 -3.305 1.00331.72 C 133 | ATOM 65 CB ILE 9 -0.885 17.320 -3.510 1.00331.72 C 134 | ATOM 66 CG1 ILE 9 -1.296 16.093 -2.683 1.00331.72 C 135 | ATOM 67 CG2 ILE 9 -1.108 17.131 -5.020 1.00331.72 C 136 | ATOM 68 CD1 ILE 9 -0.553 14.815 -3.061 1.00331.72 C 137 | ATOM 69 C ILE 9 0.779 18.877 -4.156 1.00331.72 C 138 | ATOM 70 O ILE 9 0.297 19.965 -3.843 1.00331.72 O 139 | ATOM 71 N PHE 10 1.531 18.712 -5.262 1.00348.19 N 140 | ATOM 72 CA PHE 10 1.633 19.793 -6.194 1.00348.19 C 141 | ATOM 73 CB PHE 10 3.075 20.012 -6.711 1.00348.19 C 142 | ATOM 74 CG PHE 10 3.404 18.863 -7.580 1.00348.19 C 143 | ATOM 75 CD1 PHE 10 3.469 17.600 -7.048 1.00348.19 C 144 | ATOM 76 CD2 PHE 10 3.564 19.035 -8.934 1.00348.19 C 145 | ATOM 77 CE1 PHE 10 3.739 16.524 -7.854 1.00348.19 C 146 | ATOM 78 CE2 PHE 10 3.840 17.957 -9.740 1.00348.19 C 147 | ATOM 79 CZ PHE 10 3.928 16.695 -9.203 1.00348.19 C 148 | ATOM 80 C PHE 10 0.692 19.367 -7.290 1.00348.19 C 149 | ATOM 81 O PHE 10 0.769 18.255 -7.814 1.00348.19 O 150 | ATOM 82 N LEU 11 -0.293 20.215 -7.631 1.00325.46 N 151 | ATOM 83 CA LEU 11 -1.254 19.744 -8.581 1.00325.46 C 152 | ATOM 84 CB LEU 11 -2.695 19.720 -8.026 1.00325.46 C 153 | ATOM 85 CG LEU 11 -3.780 19.205 -8.997 1.00325.46 C 154 | ATOM 86 CD1 LEU 11 -4.091 20.200 -10.125 1.00325.46 C 155 | ATOM 87 CD2 LEU 11 -3.425 17.806 -9.527 1.00325.46 C 156 | ATOM 88 C LEU 11 -1.210 20.650 -9.757 1.00325.46 C 157 | ATOM 89 O LEU 11 -1.308 21.867 -9.617 1.00325.46 O 158 | ATOM 90 N GLY 12 -1.049 20.063 -10.958 1.00211.04 N 159 | ATOM 91 CA GLY 12 -1.051 20.863 -12.141 1.00211.04 C 160 | ATOM 92 C GLY 12 0.044 21.862 -12.003 1.00211.04 C 161 | ATOM 93 O GLY 12 -0.164 23.047 -12.258 1.00211.04 O 162 | ATOM 94 N ARG 13 1.240 21.417 -11.573 1.00353.57 N 163 | ATOM 95 CA ARG 13 2.288 22.374 -11.386 1.00353.57 C 164 | ATOM 96 CB ARG 13 3.227 22.002 -10.231 1.00353.57 C 165 | ATOM 97 CG ARG 13 2.514 21.999 -8.875 1.00353.57 C 166 | ATOM 98 CD ARG 13 2.049 23.382 -8.408 1.00353.57 C 167 | ATOM 99 NE ARG 13 0.945 23.820 -9.309 1.00353.57 N 168 | ATOM 100 CZ ARG 13 -0.059 24.615 -8.836 1.00353.57 C 169 | ATOM 101 NH1 ARG 13 -0.074 24.989 -7.524 1.00353.57 N 170 | ATOM 102 NH2 ARG 13 -1.048 25.035 -9.678 1.00353.57 N 171 | ATOM 103 C ARG 13 3.071 22.470 -12.660 1.00353.57 C 172 | ATOM 104 O ARG 13 3.993 21.716 -12.935 1.00353.57 O 173 | ATOM 105 N LYS 14 2.733 23.482 -13.455 1.00224.41 N 174 | ATOM 106 CA LYS 14 3.232 23.820 -14.751 1.00224.41 C 175 | ATOM 107 CB LYS 14 2.465 25.066 -15.210 1.00224.41 C 176 | ATOM 108 CG LYS 14 0.984 24.757 -15.444 1.00224.41 C 177 | ATOM 109 CD LYS 14 0.088 25.984 -15.609 1.00224.41 C 178 | ATOM 110 CE LYS 14 -1.378 25.625 -15.868 1.00224.41 C 179 | ATOM 111 NZ LYS 14 -2.203 26.852 -15.910 1.00224.41 N 180 | ATOM 112 C LYS 14 4.692 24.185 -14.735 1.00224.41 C 181 | ATOM 113 O LYS 14 4.994 25.363 -14.872 1.00224.41 O 182 | ATOM 114 N ALA 15 5.654 23.230 -14.657 1.00244.32 N 183 | ATOM 115 CA ALA 15 7.032 23.664 -14.575 1.00244.32 C 184 | ATOM 116 CB ALA 15 8.049 22.635 -14.097 1.00244.32 C 185 | ATOM 117 C ALA 15 7.558 24.144 -15.873 1.00244.32 C 186 | ATOM 118 O ALA 15 7.351 23.549 -16.926 1.00244.32 O 187 | ATOM 119 N ALA 16 8.242 25.293 -15.859 1.00149.60 N 188 | ATOM 120 CA ALA 16 8.847 25.588 -17.103 1.00149.60 C 189 | ATOM 121 CB ALA 16 9.289 27.048 -17.233 1.00149.60 C 190 | ATOM 122 C ALA 16 10.024 24.675 -17.317 1.00149.60 C 191 | ATOM 123 O ALA 16 10.209 24.191 -18.430 1.00149.60 O 192 | ATOM 124 N THR 17 10.861 24.428 -16.266 1.00199.78 N 193 | ATOM 125 CA THR 17 12.172 23.778 -16.327 1.00199.78 C 194 | ATOM 126 CB THR 17 13.102 24.390 -15.336 1.00199.78 C 195 | ATOM 127 OG1 THR 17 13.188 25.780 -15.537 1.00199.78 O 196 | ATOM 128 CG2 THR 17 14.462 23.687 -15.293 1.00199.78 C 197 | ATOM 129 C THR 17 12.138 22.394 -15.744 1.00199.78 C 198 | ATOM 130 O THR 17 11.368 22.126 -14.826 1.00199.78 O 199 | ATOM 131 N LYS 18 12.998 21.471 -16.247 1.00286.43 N 200 | ATOM 132 CA LYS 18 13.106 20.207 -15.573 1.00286.43 C 201 | ATOM 133 CB LYS 18 14.139 19.257 -16.200 1.00286.43 C 202 | ATOM 134 CG LYS 18 13.936 18.946 -17.681 1.00286.43 C 203 | ATOM 135 CD LYS 18 15.104 18.153 -18.272 1.00286.43 C 204 | ATOM 136 CE LYS 18 16.472 18.576 -17.727 1.00286.43 C 205 | ATOM 137 NZ LYS 18 16.793 19.961 -18.144 1.00286.43 N 206 | ATOM 138 C LYS 18 13.665 20.539 -14.220 1.00286.43 C 207 | ATOM 139 O LYS 18 13.047 20.331 -13.187 1.00286.43 O 208 | ATOM 140 N GLU 19 14.836 21.179 -14.185 1.00221.37 N 209 | ATOM 141 CA GLU 19 15.460 21.485 -12.933 1.00221.37 C 210 | ATOM 142 CB GLU 19 16.836 22.180 -13.045 1.00221.37 C 211 | ATOM 143 CG GLU 19 16.780 23.647 -13.478 1.00221.37 C 212 | ATOM 144 CD GLU 19 18.172 24.251 -13.323 1.00221.37 C 213 | ATOM 145 OE1 GLU 19 19.123 23.485 -13.014 1.00221.37 O 214 | ATOM 146 OE2 GLU 19 18.300 25.491 -13.507 1.00221.37 O 215 | ATOM 147 C GLU 19 14.580 22.378 -12.074 1.00221.37 C 216 | ATOM 148 O GLU 19 14.562 22.256 -10.858 1.00221.37 O 217 | ATOM 149 N GLU 20 13.828 23.340 -12.627 1.00268.88 N 218 | ATOM 150 CA GLU 20 13.020 24.175 -11.777 1.00268.88 C 219 | ATOM 151 CB GLU 20 12.166 25.252 -12.509 1.00268.88 C 220 | ATOM 152 CG GLU 20 10.983 24.766 -13.389 1.00268.88 C 221 | ATOM 153 CD GLU 20 9.611 24.711 -12.710 1.00268.88 C 222 | ATOM 154 OE1 GLU 20 9.440 23.923 -11.751 1.00268.88 O 223 | ATOM 155 OE2 GLU 20 8.682 25.418 -13.180 1.00268.88 O 224 | ATOM 156 C GLU 20 12.041 23.272 -11.176 1.00268.88 C 225 | ATOM 157 O GLU 20 11.737 23.308 -9.986 1.00268.88 O 226 | ATOM 158 N ALA 21 11.591 22.365 -12.031 1.00335.97 N 227 | ATOM 159 CA ALA 21 10.571 21.469 -11.673 1.00335.97 C 228 | ATOM 160 CB ALA 21 10.366 20.518 -12.841 1.00335.97 C 229 | ATOM 161 C ALA 21 11.074 20.720 -10.518 1.00335.97 C 230 | ATOM 162 O ALA 21 10.365 20.655 -9.519 1.00335.97 O 231 | ATOM 163 N ILE 22 12.353 20.295 -10.592 1.00373.82 N 232 | ATOM 164 CA ILE 22 12.954 19.431 -9.629 1.00373.82 C 233 | ATOM 165 CB ILE 22 14.452 19.123 -9.921 1.00373.82 C 234 | ATOM 166 CG1 ILE 22 15.472 20.178 -9.458 1.00373.82 C 235 | ATOM 167 CG2 ILE 22 14.685 19.083 -11.427 1.00373.82 C 236 | ATOM 168 CD1 ILE 22 16.598 20.427 -10.455 1.00373.82 C 237 | ATOM 169 C ILE 22 12.941 20.125 -8.334 1.00373.82 C 238 | ATOM 170 O ILE 22 12.596 19.522 -7.337 1.00373.82 O 239 | ATOM 171 N ARG 23 13.320 21.407 -8.338 1.00225.51 N 240 | ATOM 172 CA ARG 23 13.618 22.259 -7.238 1.00225.51 C 241 | ATOM 173 CB ARG 23 14.061 23.588 -7.858 1.00225.51 C 242 | ATOM 174 CG ARG 23 15.475 23.606 -8.437 1.00225.51 C 243 | ATOM 175 CD ARG 23 15.850 24.984 -8.985 1.00225.51 C 244 | ATOM 176 NE ARG 23 17.291 24.956 -9.365 1.00225.51 N 245 | ATOM 177 CZ ARG 23 18.241 25.365 -8.473 1.00225.51 C 246 | ATOM 178 NH1 ARG 23 17.871 25.796 -7.232 1.00225.51 N 247 | ATOM 179 NH2 ARG 23 19.560 25.342 -8.822 1.00225.51 N 248 | ATOM 180 C ARG 23 12.407 22.475 -6.425 1.00225.51 C 249 | ATOM 181 O ARG 23 12.448 22.410 -5.198 1.00225.51 O 250 | ATOM 182 N PHE 24 11.299 22.725 -7.133 1.00418.75 N 251 | ATOM 183 CA PHE 24 10.027 23.031 -6.571 1.00418.75 C 252 | ATOM 184 CB PHE 24 8.983 23.262 -7.685 1.00418.75 C 253 | ATOM 185 CG PHE 24 7.529 23.031 -7.374 1.00418.75 C 254 | ATOM 186 CD1 PHE 24 6.946 23.235 -6.150 1.00418.75 C 255 | ATOM 187 CD2 PHE 24 6.689 22.674 -8.403 1.00418.75 C 256 | ATOM 188 CE1 PHE 24 5.606 23.034 -5.920 1.00418.75 C 257 | ATOM 189 CE2 PHE 24 5.344 22.472 -8.194 1.00418.75 C 258 | ATOM 190 CZ PHE 24 4.792 22.642 -6.950 1.00418.75 C 259 | ATOM 191 C PHE 24 9.556 21.937 -5.814 1.00418.75 C 260 | ATOM 192 O PHE 24 9.081 22.038 -4.683 1.00418.75 O 261 | ATOM 193 N ALA 25 9.699 20.849 -6.512 1.00383.39 N 262 | ATOM 194 CA ALA 25 9.179 19.694 -6.005 1.00383.39 C 263 | ATOM 195 CB ALA 25 9.672 18.662 -7.014 1.00383.39 C 264 | ATOM 196 C ALA 25 9.839 19.469 -4.759 1.00383.39 C 265 | ATOM 197 O ALA 25 9.122 19.484 -3.768 1.00383.39 O 266 | ATOM 198 N GLY 26 11.167 19.498 -4.771 1.00298.56 N 267 | ATOM 199 CA GLY 26 11.874 19.028 -3.653 1.00298.56 C 268 | ATOM 200 C GLY 26 11.522 19.819 -2.526 1.00298.56 C 269 | ATOM 201 O GLY 26 11.269 19.193 -1.522 1.00298.56 O 270 | ATOM 202 N GLU 27 11.430 21.149 -2.628 1.00329.40 N 271 | ATOM 203 CA GLU 27 11.234 21.732 -1.351 1.00329.40 C 272 | ATOM 204 CB GLU 27 10.906 23.189 -1.130 1.00329.40 C 273 | ATOM 205 CG GLU 27 10.652 23.706 0.344 1.00329.40 C 274 | ATOM 206 CD GLU 27 9.215 23.954 0.834 1.00329.40 C 275 | ATOM 207 OE1 GLU 27 8.429 23.007 1.099 1.00329.40 O 276 | ATOM 208 OE2 GLU 27 8.893 25.165 0.964 1.00329.40 O 277 | ATOM 209 C GLU 27 9.982 21.376 -0.749 1.00329.40 C 278 | ATOM 210 O GLU 27 9.966 21.127 0.455 1.00329.40 O 279 | ATOM 211 N GLN 28 8.940 21.374 -1.587 1.00290.32 N 280 | ATOM 212 CA GLN 28 7.712 21.293 -0.918 1.00290.32 C 281 | ATOM 213 CB GLN 28 6.468 21.455 -1.789 1.00290.32 C 282 | ATOM 214 CG GLN 28 5.234 21.780 -0.952 1.00290.32 C 283 | ATOM 215 CD GLN 28 5.497 23.087 -0.217 1.00290.32 C 284 | ATOM 216 OE1 GLN 28 5.905 24.081 -0.815 1.00290.32 O 285 | ATOM 217 NE2 GLN 28 5.268 23.087 1.122 1.00290.32 N 286 | ATOM 218 C GLN 28 7.559 20.034 -0.233 1.00290.32 C 287 | ATOM 219 O GLN 28 7.092 19.996 0.911 1.00290.32 O 288 | ATOM 220 N LEU 29 7.930 18.979 -0.961 1.00353.15 N 289 | ATOM 221 CA LEU 29 7.672 17.770 -0.327 1.00353.15 C 290 | ATOM 222 CB LEU 29 7.452 16.559 -1.135 1.00353.15 C 291 | ATOM 223 CG LEU 29 6.071 16.557 -1.744 1.00353.15 C 292 | ATOM 224 CD1 LEU 29 5.746 15.197 -2.330 1.00353.15 C 293 | ATOM 225 CD2 LEU 29 5.023 17.171 -0.818 1.00353.15 C 294 | ATOM 226 C LEU 29 8.506 17.461 0.803 1.00353.15 C 295 | ATOM 227 O LEU 29 7.989 16.861 1.747 1.00353.15 O 296 | ATOM 228 N VAL 30 9.813 17.769 0.729 1.00387.25 N 297 | ATOM 229 CA VAL 30 10.367 17.421 1.960 1.00387.25 C 298 | ATOM 230 CB VAL 30 11.194 16.241 2.387 1.00387.25 C 299 | ATOM 231 CG1 VAL 30 10.198 15.115 2.582 1.00387.25 C 300 | ATOM 232 CG2 VAL 30 12.393 15.709 1.627 1.00387.25 C 301 | ATOM 233 C VAL 30 9.946 18.210 3.096 1.00387.25 C 302 | ATOM 234 O VAL 30 9.869 17.595 4.142 1.00387.25 O 303 | ATOM 235 N LYS 31 9.650 19.503 3.000 1.00216.05 N 304 | ATOM 236 CA LYS 31 9.290 20.096 4.250 1.00216.05 C 305 | ATOM 237 CB LYS 31 9.103 21.616 4.116 1.00216.05 C 306 | ATOM 238 CG LYS 31 9.141 22.361 5.448 1.00216.05 C 307 | ATOM 239 CD LYS 31 9.419 23.855 5.281 1.00216.05 C 308 | ATOM 240 CE LYS 31 10.756 24.147 4.595 1.00216.05 C 309 | ATOM 241 NZ LYS 31 10.907 25.604 4.386 1.00216.05 N 310 | ATOM 242 C LYS 31 8.077 19.526 4.815 1.00216.05 C 311 | ATOM 243 O LYS 31 8.009 19.352 6.036 1.00216.05 O 312 | ATOM 244 N GLY 32 7.090 19.251 3.946 1.00164.34 N 313 | ATOM 245 CA GLY 32 5.943 18.758 4.611 1.00164.34 C 314 | ATOM 246 C GLY 32 6.208 17.468 5.278 1.00164.34 C 315 | ATOM 247 O GLY 32 5.928 17.281 6.476 1.00164.34 O 316 | ATOM 248 N GLY 33 6.747 16.534 4.480 1.00289.37 N 317 | ATOM 249 CA GLY 33 6.672 15.341 5.201 1.00289.37 C 318 | ATOM 250 C GLY 33 7.610 15.170 6.283 1.00289.37 C 319 | ATOM 251 O GLY 33 7.308 14.876 7.450 1.00289.37 O 320 | ATOM 252 N TYR 34 8.823 15.039 5.811 1.00739.51 N 321 | ATOM 253 CA TYR 34 9.502 14.808 6.995 1.00739.51 C 322 | ATOM 254 CB TYR 34 10.262 13.477 6.922 1.00739.51 C 323 | ATOM 255 CG TYR 34 10.729 13.110 8.288 1.00739.51 C 324 | ATOM 256 CD1 TYR 34 9.892 12.415 9.130 1.00739.51 C 325 | ATOM 257 CD2 TYR 34 11.983 13.458 8.736 1.00739.51 C 326 | ATOM 258 CE1 TYR 34 10.297 12.064 10.395 1.00739.51 C 327 | ATOM 259 CE2 TYR 34 12.395 13.109 10.002 1.00739.51 C 328 | ATOM 260 CZ TYR 34 11.552 12.410 10.832 1.00739.51 C 329 | ATOM 261 OH TYR 34 11.973 12.051 12.130 1.00739.51 O 330 | ATOM 262 C TYR 34 10.400 15.824 7.430 1.00739.51 C 331 | ATOM 263 O TYR 34 10.728 15.898 8.664 1.00739.51 O 332 | ATOM 264 N VAL 35 10.984 16.023 6.147 1.00685.12 N 333 | ATOM 265 CA VAL 35 12.054 16.711 5.452 1.00685.12 C 334 | ATOM 266 CB VAL 35 13.014 17.307 6.423 1.00685.12 C 335 | ATOM 267 CG1 VAL 35 12.275 18.348 7.280 1.00685.12 C 336 | ATOM 268 CG2 VAL 35 13.652 16.172 7.238 1.00685.12 C 337 | ATOM 269 C VAL 35 12.803 15.675 4.688 1.00685.12 C 338 | ATOM 270 O VAL 35 12.256 14.647 4.323 1.00685.12 O 339 | ATOM 271 N GLU 36 14.011 16.046 4.262 1.00443.78 N 340 | ATOM 272 CA GLU 36 15.052 15.320 3.646 1.00443.78 C 341 | ATOM 273 CB GLU 36 14.712 13.863 3.390 1.00443.78 C 342 | ATOM 274 CG GLU 36 14.672 13.179 4.762 1.00443.78 C 343 | ATOM 275 CD GLU 36 16.106 12.928 5.205 1.00443.78 C 344 | ATOM 276 OE1 GLU 36 16.990 13.747 4.839 1.00443.78 O 345 | ATOM 277 OE2 GLU 36 16.335 11.915 5.918 1.00443.78 O 346 | ATOM 278 C GLU 36 15.595 16.110 2.515 1.00443.78 C 347 | ATOM 279 O GLU 36 15.239 16.078 1.336 1.00443.78 O 348 | ATOM 280 N PRO 37 16.512 16.857 3.047 1.00273.76 N 349 | ATOM 281 CA PRO 37 17.344 17.787 2.345 1.00273.76 C 350 | ATOM 282 CD PRO 37 17.034 16.532 4.365 1.00273.76 C 351 | ATOM 283 CB PRO 37 18.294 18.343 3.409 1.00273.76 C 352 | ATOM 284 CG PRO 37 18.412 17.201 4.429 1.00273.76 C 353 | ATOM 285 C PRO 37 18.075 17.037 1.304 1.00273.76 C 354 | ATOM 286 O PRO 37 18.325 17.587 0.233 1.00273.76 O 355 | ATOM 287 N GLU 38 18.384 15.764 1.599 1.00381.46 N 356 | ATOM 288 CA GLU 38 19.152 14.948 0.710 1.00381.46 C 357 | ATOM 289 CB GLU 38 19.343 13.514 1.236 1.00381.46 C 358 | ATOM 290 CG GLU 38 20.135 13.438 2.545 1.00381.46 C 359 | ATOM 291 CD GLU 38 21.574 13.842 2.264 1.00381.46 C 360 | ATOM 292 OE1 GLU 38 22.268 13.092 1.526 1.00381.46 O 361 | ATOM 293 OE2 GLU 38 21.999 14.909 2.784 1.00381.46 O 362 | ATOM 294 C GLU 38 18.317 14.867 -0.487 1.00381.46 C 363 | ATOM 295 O GLU 38 18.773 14.721 -1.619 1.00381.46 O 364 | ATOM 296 N TYR 39 17.018 14.926 -0.232 1.00513.38 N 365 | ATOM 297 CA TYR 39 16.176 14.866 -1.344 1.00513.38 C 366 | ATOM 298 CB TYR 39 14.793 14.408 -0.957 1.00513.38 C 367 | ATOM 299 CG TYR 39 15.348 13.098 -0.538 1.00513.38 C 368 | ATOM 300 CD1 TYR 39 15.737 12.188 -1.495 1.00513.38 C 369 | ATOM 301 CD2 TYR 39 15.514 12.765 0.784 1.00513.38 C 370 | ATOM 302 CE1 TYR 39 16.267 10.968 -1.145 1.00513.38 C 371 | ATOM 303 CE2 TYR 39 16.043 11.549 1.142 1.00513.38 C 372 | ATOM 304 CZ TYR 39 16.420 10.646 0.181 1.00513.38 C 373 | ATOM 305 OH TYR 39 16.963 9.399 0.553 1.00513.38 O 374 | ATOM 306 C TYR 39 16.289 16.080 -2.206 1.00513.38 C 375 | ATOM 307 O TYR 39 16.150 15.915 -3.401 1.00513.38 O 376 | ATOM 308 N VAL 40 16.577 17.305 -1.709 1.00546.89 N 377 | ATOM 309 CA VAL 40 16.586 18.440 -2.620 1.00546.89 C 378 | ATOM 310 CB VAL 40 17.053 19.748 -1.958 1.00546.89 C 379 | ATOM 311 CG1 VAL 40 16.150 20.090 -0.777 1.00546.89 C 380 | ATOM 312 CG2 VAL 40 18.518 19.709 -1.485 1.00546.89 C 381 | ATOM 313 C VAL 40 17.510 18.236 -3.804 1.00546.89 C 382 | ATOM 314 O VAL 40 17.048 18.267 -4.934 1.00546.89 O 383 | ATOM 315 N GLN 41 18.808 17.961 -3.618 1.00436.76 N 384 | ATOM 316 CA GLN 41 19.760 17.879 -4.710 1.00436.76 C 385 | ATOM 317 CB GLN 41 21.219 17.910 -4.222 1.00436.76 C 386 | ATOM 318 CG GLN 41 21.598 19.270 -3.625 1.00436.76 C 387 | ATOM 319 CD GLN 41 23.049 19.231 -3.168 1.00436.76 C 388 | ATOM 320 OE1 GLN 41 23.559 18.185 -2.773 1.00436.76 O 389 | ATOM 321 NE2 GLN 41 23.735 20.406 -3.213 1.00436.76 N 390 | ATOM 322 C GLN 41 19.533 16.660 -5.531 1.00436.76 C 391 | ATOM 323 O GLN 41 19.677 16.623 -6.765 1.00436.76 O 392 | ATOM 324 N ALA 42 19.199 15.607 -4.779 1.00465.85 N 393 | ATOM 325 CA ALA 42 19.023 14.327 -5.340 1.00465.85 C 394 | ATOM 326 CB ALA 42 18.650 13.263 -4.292 1.00465.85 C 395 | ATOM 327 C ALA 42 17.903 14.438 -6.253 1.00465.85 C 396 | ATOM 328 O ALA 42 18.004 13.927 -7.357 1.00465.85 O 397 | ATOM 329 N MET 43 16.866 15.163 -5.794 1.00630.65 N 398 | ATOM 330 CA MET 43 15.629 15.404 -6.434 1.00630.65 C 399 | ATOM 331 CB MET 43 14.559 16.026 -5.561 1.00630.65 C 400 | ATOM 332 CG MET 43 13.801 14.898 -4.860 1.00630.65 C 401 | ATOM 333 SD MET 43 14.722 13.550 -4.053 1.00630.65 S 402 | ATOM 334 CE MET 43 15.067 12.639 -5.587 1.00630.65 C 403 | ATOM 335 C MET 43 15.880 16.178 -7.672 1.00630.65 C 404 | ATOM 336 O MET 43 15.174 15.913 -8.616 1.00630.65 O 405 | ATOM 337 N LEU 44 16.836 17.133 -7.745 1.00403.33 N 406 | ATOM 338 CA LEU 44 17.107 17.839 -8.980 1.00403.33 C 407 | ATOM 339 CB LEU 44 18.370 18.735 -8.909 1.00403.33 C 408 | ATOM 340 CG LEU 44 18.310 20.035 -8.088 1.00403.33 C 409 | ATOM 341 CD1 LEU 44 18.581 19.790 -6.606 1.00403.33 C 410 | ATOM 342 CD2 LEU 44 19.231 21.112 -8.682 1.00403.33 C 411 | ATOM 343 C LEU 44 17.561 16.889 -10.018 1.00403.33 C 412 | ATOM 344 O LEU 44 17.121 16.935 -11.166 1.00403.33 O 413 | ATOM 345 N ASP 45 18.502 16.018 -9.634 1.00328.68 N 414 | ATOM 346 CA ASP 45 19.057 15.164 -10.630 1.00328.68 C 415 | ATOM 347 CB ASP 45 20.225 14.323 -10.081 1.00328.68 C 416 | ATOM 348 CG ASP 45 20.971 13.695 -11.250 1.00328.68 C 417 | ATOM 349 OD1 ASP 45 20.562 13.937 -12.416 1.00328.68 O 418 | ATOM 350 OD2 ASP 45 21.963 12.962 -10.990 1.00328.68 O 419 | ATOM 351 C ASP 45 18.041 14.214 -11.192 1.00328.68 C 420 | ATOM 352 O ASP 45 17.943 13.955 -12.399 1.00328.68 O 421 | ATOM 353 N ARG 46 17.239 13.661 -10.285 1.00434.23 N 422 | ATOM 354 CA ARG 46 16.277 12.682 -10.659 1.00434.23 C 423 | ATOM 355 CB ARG 46 15.562 12.043 -9.457 1.00434.23 C 424 | ATOM 356 CG ARG 46 16.542 11.308 -8.537 1.00434.23 C 425 | ATOM 357 CD ARG 46 15.898 10.263 -7.626 1.00434.23 C 426 | ATOM 358 NE ARG 46 15.685 9.039 -8.450 1.00434.23 N 427 | ATOM 359 CZ ARG 46 16.713 8.162 -8.652 1.00434.23 C 428 | ATOM 360 NH1 ARG 46 17.946 8.416 -8.123 1.00434.23 N 429 | ATOM 361 NH2 ARG 46 16.509 7.033 -9.392 1.00434.23 N 430 | ATOM 362 C ARG 46 15.262 13.303 -11.539 1.00434.23 C 431 | ATOM 363 O ARG 46 14.713 12.605 -12.374 1.00434.23 O 432 | ATOM 364 N GLU 47 14.905 14.581 -11.314 1.00488.83 N 433 | ATOM 365 CA GLU 47 13.948 15.278 -12.132 1.00488.83 C 434 | ATOM 366 CB GLU 47 13.425 16.497 -11.428 1.00488.83 C 435 | ATOM 367 CG GLU 47 12.043 16.867 -11.895 1.00488.83 C 436 | ATOM 368 CD GLU 47 12.126 17.650 -13.169 1.00488.83 C 437 | ATOM 369 OE1 GLU 47 13.248 17.896 -13.675 1.00488.83 O 438 | ATOM 370 OE2 GLU 47 11.030 18.012 -13.657 1.00488.83 O 439 | ATOM 371 C GLU 47 14.545 15.509 -13.480 1.00488.83 C 440 | ATOM 372 O GLU 47 13.815 15.592 -14.448 1.00488.83 O 441 | ATOM 373 N LYS 48 15.860 15.705 -13.642 1.00382.75 N 442 | ATOM 374 CA LYS 48 16.270 15.855 -15.017 1.00382.75 C 443 | ATOM 375 CB LYS 48 17.784 16.095 -15.145 1.00382.75 C 444 | ATOM 376 CG LYS 48 18.305 17.256 -14.294 1.00382.75 C 445 | ATOM 377 CD LYS 48 17.720 18.623 -14.646 1.00382.75 C 446 | ATOM 378 CE LYS 48 18.603 19.432 -15.596 1.00382.75 C 447 | ATOM 379 NZ LYS 48 18.073 20.808 -15.718 1.00382.75 N 448 | ATOM 380 C LYS 48 15.992 14.565 -15.718 1.00382.75 C 449 | ATOM 381 O LYS 48 15.451 14.524 -16.831 1.00382.75 O 450 | ATOM 382 N LEU 49 16.312 13.458 -15.024 1.00297.20 N 451 | ATOM 383 CA LEU 49 16.153 12.219 -15.714 1.00297.20 C 452 | ATOM 384 CB LEU 49 16.624 11.003 -14.894 1.00297.20 C 453 | ATOM 385 CG LEU 49 18.142 11.000 -14.632 1.00297.20 C 454 | ATOM 386 CD1 LEU 49 18.574 9.762 -13.828 1.00297.20 C 455 | ATOM 387 CD2 LEU 49 18.933 11.165 -15.940 1.00297.20 C 456 | ATOM 388 C LEU 49 14.690 11.991 -16.088 1.00297.20 C 457 | ATOM 389 O LEU 49 14.451 11.535 -17.198 1.00297.20 O 458 | ATOM 390 N THR 50 13.694 12.257 -15.190 1.00607.87 N 459 | ATOM 391 CA THR 50 12.228 12.138 -15.349 1.00607.87 C 460 | ATOM 392 CB THR 50 11.515 12.156 -14.022 1.00607.87 C 461 | ATOM 393 OG1 THR 50 10.113 12.033 -14.210 1.00607.87 O 462 | ATOM 394 CG2 THR 50 11.859 13.442 -13.255 1.00607.87 C 463 | ATOM 395 C THR 50 11.580 13.202 -16.285 1.00607.87 C 464 | ATOM 396 O THR 50 10.445 12.983 -16.691 1.00607.87 O 465 | ATOM 397 N PRO 51 12.030 14.432 -16.475 1.00657.76 N 466 | ATOM 398 CA PRO 51 11.747 15.115 -17.730 1.00657.76 C 467 | ATOM 399 CD PRO 51 11.346 15.330 -15.560 1.00657.76 C 468 | ATOM 400 CB PRO 51 12.052 16.584 -17.528 1.00657.76 C 469 | ATOM 401 CG PRO 51 11.787 16.737 -16.033 1.00657.76 C 470 | ATOM 402 C PRO 51 12.213 14.556 -18.974 1.00657.76 C 471 | ATOM 403 O PRO 51 11.724 14.927 -20.048 1.00657.76 O 472 | ATOM 404 N THR 52 13.223 13.717 -18.881 1.00928.93 N 473 | ATOM 405 CA THR 52 13.270 13.033 -20.099 1.00928.93 C 474 | ATOM 406 CB THR 52 14.391 12.042 -20.235 1.00928.93 C 475 | ATOM 407 OG1 THR 52 14.716 11.898 -21.610 1.00928.93 O 476 | ATOM 408 CG2 THR 52 13.932 10.664 -19.728 1.00928.93 C 477 | ATOM 409 C THR 52 11.956 12.247 -20.020 1.00928.93 C 478 | ATOM 410 O THR 52 11.284 12.073 -21.042 1.00928.93 O 479 | ATOM 411 N TYR 53 11.558 11.840 -18.764 1.00792.89 N 480 | ATOM 412 CA TYR 53 10.461 10.944 -18.487 1.00792.89 C 481 | ATOM 413 CB TYR 53 10.443 10.291 -17.089 1.00792.89 C 482 | ATOM 414 CG TYR 53 9.346 9.279 -17.148 1.00792.89 C 483 | ATOM 415 CD1 TYR 53 9.580 8.040 -17.703 1.00792.89 C 484 | ATOM 416 CD2 TYR 53 8.088 9.562 -16.666 1.00792.89 C 485 | ATOM 417 CE1 TYR 53 8.583 7.096 -17.771 1.00792.89 C 486 | ATOM 418 CE2 TYR 53 7.085 8.621 -16.732 1.00792.89 C 487 | ATOM 419 CZ TYR 53 7.331 7.387 -17.284 1.00792.89 C 488 | ATOM 420 OH TYR 53 6.305 6.421 -17.352 1.00792.89 O 489 | ATOM 421 C TYR 53 9.055 11.374 -18.791 1.00792.89 C 490 | ATOM 422 O TYR 53 8.379 10.664 -19.514 1.00792.89 O 491 | ATOM 423 N LEU 54 8.497 12.494 -18.325 1.00642.98 N 492 | ATOM 424 CA LEU 54 7.129 12.573 -18.749 1.00642.98 C 493 | ATOM 425 CB LEU 54 6.100 12.661 -17.611 1.00642.98 C 494 | ATOM 426 CG LEU 54 4.650 12.740 -18.129 1.00642.98 C 495 | ATOM 427 CD1 LEU 54 4.284 11.491 -18.946 1.00642.98 C 496 | ATOM 428 CD2 LEU 54 3.656 13.004 -16.988 1.00642.98 C 497 | ATOM 429 C LEU 54 7.014 13.806 -19.529 1.00642.98 C 498 | ATOM 430 O LEU 54 7.612 14.784 -19.122 1.00642.98 O 499 | ATOM 431 N GLY 55 6.321 13.779 -20.687 1.00508.18 N 500 | ATOM 432 CA GLY 55 6.093 14.956 -21.471 1.00508.18 C 501 | ATOM 433 C GLY 55 7.397 15.361 -22.067 1.00508.18 C 502 | ATOM 434 O GLY 55 8.444 15.277 -21.429 1.00508.18 O 503 | ATOM 435 N GLU 56 7.383 15.825 -23.326 1.00676.89 N 504 | ATOM 436 CA GLU 56 8.630 16.313 -23.819 1.00676.89 C 505 | ATOM 437 CB GLU 56 8.508 16.856 -25.253 1.00676.89 C 506 | ATOM 438 CG GLU 56 8.122 15.808 -26.297 1.00676.89 C 507 | ATOM 439 CD GLU 56 7.597 16.555 -27.517 1.00676.89 C 508 | ATOM 440 OE1 GLU 56 6.544 17.234 -27.379 1.00676.89 O 509 | ATOM 441 OE2 GLU 56 8.239 16.463 -28.598 1.00676.89 O 510 | ATOM 442 C GLU 56 8.900 17.489 -22.955 1.00676.89 C 511 | ATOM 443 O GLU 56 9.970 17.621 -22.364 1.00676.89 O 512 | ATOM 444 N SER 57 7.884 18.366 -22.866 1.00542.58 N 513 | ATOM 445 CA SER 57 7.943 19.509 -22.025 1.00542.58 C 514 | ATOM 446 CB SER 57 6.946 20.604 -22.429 1.00542.58 C 515 | ATOM 447 OG SER 57 5.613 20.138 -22.304 1.00542.58 O 516 | ATOM 448 C SER 57 7.661 19.091 -20.621 1.00542.58 C 517 | ATOM 449 O SER 57 8.263 19.646 -19.714 1.00542.58 O 518 | ATOM 450 N ILE 58 6.767 18.093 -20.405 1.00601.47 N 519 | ATOM 451 CA ILE 58 6.380 17.662 -19.093 1.00601.47 C 520 | ATOM 452 CB ILE 58 5.474 16.444 -18.998 1.00601.47 C 521 | ATOM 453 CG1 ILE 58 4.138 16.624 -19.695 1.00601.47 C 522 | ATOM 454 CG2 ILE 58 5.244 16.060 -17.526 1.00601.47 C 523 | ATOM 455 CD1 ILE 58 3.190 15.491 -19.287 1.00601.47 C 524 | ATOM 456 C ILE 58 7.613 17.374 -18.328 1.00601.47 C 525 | ATOM 457 O ILE 58 8.662 17.055 -18.876 1.00601.47 O 526 | ATOM 458 N ALA 59 7.528 17.583 -17.022 1.00675.13 N 527 | ATOM 459 CA ALA 59 8.560 17.273 -16.118 1.00675.13 C 528 | ATOM 460 CB ALA 59 9.365 18.523 -15.752 1.00675.13 C 529 | ATOM 461 C ALA 59 7.772 16.885 -14.951 1.00675.13 C 530 | ATOM 462 O ALA 59 6.696 17.433 -14.733 1.00675.13 O 531 | ATOM 463 N VAL 60 8.217 15.870 -14.223 1.00642.06 N 532 | ATOM 464 CA VAL 60 7.478 15.604 -13.041 1.00642.06 C 533 | ATOM 465 CB VAL 60 6.441 14.542 -13.245 1.00642.06 C 534 | ATOM 466 CG1 VAL 60 5.335 15.124 -14.143 1.00642.06 C 535 | ATOM 467 CG2 VAL 60 7.095 13.291 -13.860 1.00642.06 C 536 | ATOM 468 C VAL 60 8.477 15.174 -12.047 1.00642.06 C 537 | ATOM 469 O VAL 60 8.961 14.046 -12.018 1.00642.06 O 538 | ATOM 470 N PRO 61 8.844 16.100 -11.248 1.00706.72 N 539 | ATOM 471 CA PRO 61 9.796 15.751 -10.265 1.00706.72 C 540 | ATOM 472 CD PRO 61 9.083 17.441 -11.699 1.00706.72 C 541 | ATOM 473 CB PRO 61 10.179 17.034 -9.542 1.00706.72 C 542 | ATOM 474 CG PRO 61 9.517 18.129 -10.396 1.00706.72 C 543 | ATOM 475 C PRO 61 9.275 14.724 -9.355 1.00706.72 C 544 | ATOM 476 O PRO 61 9.788 13.613 -9.368 1.00706.72 O 545 | ATOM 477 N HIS 62 8.205 15.047 -8.618 1.00823.56 N 546 | ATOM 478 CA HIS 62 7.798 14.229 -7.505 1.00823.56 C 547 | ATOM 479 ND1 HIS 62 10.419 16.179 -5.947 1.00823.56 N 548 | ATOM 480 CG HIS 62 10.042 14.953 -6.416 1.00823.56 C 549 | ATOM 481 CB HIS 62 8.628 14.466 -6.215 1.00823.56 C 550 | ATOM 482 NE2 HIS 62 12.154 15.410 -7.080 1.00823.56 N 551 | ATOM 483 CD2 HIS 62 11.128 14.485 -7.091 1.00823.56 C 552 | ATOM 484 CE1 HIS 62 11.678 16.414 -6.374 1.00823.56 C 553 | ATOM 485 C HIS 62 6.338 14.486 -7.135 1.00823.56 C 554 | ATOM 486 O HIS 62 5.436 14.391 -7.966 1.00823.56 O 555 | ATOM 487 N GLY 63 6.045 14.718 -5.829 1.00790.81 N 556 | ATOM 488 CA GLY 63 4.711 15.098 -5.406 1.00790.81 C 557 | ATOM 489 C GLY 63 4.027 14.166 -4.445 1.00790.81 C 558 | ATOM 490 O GLY 63 3.334 14.662 -3.555 1.00790.81 O 559 | ATOM 491 N THR 64 4.134 12.826 -4.542 1.00756.06 N 560 | ATOM 492 CA THR 64 3.431 12.179 -3.475 1.00756.06 C 561 | ATOM 493 CB THR 64 1.987 11.953 -3.804 1.00756.06 C 562 | ATOM 494 OG1 THR 64 1.362 13.156 -4.220 1.00756.06 O 563 | ATOM 495 CG2 THR 64 1.280 11.428 -2.546 1.00756.06 C 564 | ATOM 496 C THR 64 3.935 10.799 -3.191 1.00756.06 C 565 | ATOM 497 O THR 64 3.655 9.913 -3.973 1.00756.06 O 566 | ATOM 498 N VAL 65 4.785 10.474 -2.206 1.00666.40 N 567 | ATOM 499 CA VAL 65 4.637 9.060 -1.986 1.00666.40 C 568 | ATOM 500 CB VAL 65 5.802 8.453 -1.256 1.00666.40 C 569 | ATOM 501 CG1 VAL 65 5.505 6.966 -0.997 1.00666.40 C 570 | ATOM 502 CG2 VAL 65 7.073 8.695 -2.085 1.00666.40 C 571 | ATOM 503 C VAL 65 3.459 9.098 -1.081 1.00666.40 C 572 | ATOM 504 O VAL 65 2.325 9.121 -1.510 1.00666.40 O 573 | ATOM 505 N GLU 66 3.808 9.294 0.201 1.00618.61 N 574 | ATOM 506 CA GLU 66 3.273 9.704 1.470 1.00618.61 C 575 | ATOM 507 CB GLU 66 4.033 9.108 2.660 1.00618.61 C 576 | ATOM 508 CG GLU 66 3.759 7.614 2.842 1.00618.61 C 577 | ATOM 509 CD GLU 66 2.432 7.461 3.571 1.00618.61 C 578 | ATOM 510 OE1 GLU 66 1.858 8.503 3.986 1.00618.61 O 579 | ATOM 511 OE2 GLU 66 1.976 6.297 3.725 1.00618.61 O 580 | ATOM 512 C GLU 66 3.631 11.131 1.334 1.00618.61 C 581 | ATOM 513 O GLU 66 4.335 11.706 2.165 1.00618.61 O 582 | ATOM 514 N ALA 67 3.114 11.725 0.253 1.00540.09 N 583 | ATOM 515 CA ALA 67 3.744 12.663 -0.610 1.00540.09 C 584 | ATOM 516 CB ALA 67 2.705 13.696 -1.077 1.00540.09 C 585 | ATOM 517 C ALA 67 4.826 13.496 -0.039 1.00540.09 C 586 | ATOM 518 O ALA 67 5.979 13.280 -0.415 1.00540.09 O 587 | ATOM 519 N LYS 68 4.575 14.411 0.882 1.00499.58 N 588 | ATOM 520 CA LYS 68 5.720 15.185 1.227 1.00499.58 C 589 | ATOM 521 CB LYS 68 5.312 16.411 2.057 1.00499.58 C 590 | ATOM 522 CG LYS 68 4.015 16.248 2.856 1.00499.58 C 591 | ATOM 523 CD LYS 68 4.010 15.191 3.959 1.00499.58 C 592 | ATOM 524 CE LYS 68 2.693 15.173 4.741 1.00499.58 C 593 | ATOM 525 NZ LYS 68 2.707 14.101 5.762 1.00499.58 N 594 | ATOM 526 C LYS 68 6.744 14.362 1.935 1.00499.58 C 595 | ATOM 527 O LYS 68 7.879 14.298 1.474 1.00499.58 O 596 | ATOM 528 N ASP 69 6.345 13.615 2.979 1.00314.87 N 597 | ATOM 529 CA ASP 69 7.300 12.875 3.756 1.00314.87 C 598 | ATOM 530 CB ASP 69 6.659 11.902 4.768 1.00314.87 C 599 | ATOM 531 CG ASP 69 6.293 12.554 6.084 1.00314.87 C 600 | ATOM 532 OD1 ASP 69 5.231 13.224 6.161 1.00314.87 O 601 | ATOM 533 OD2 ASP 69 7.092 12.383 7.043 1.00314.87 O 602 | ATOM 534 C ASP 69 8.060 11.928 2.929 1.00314.87 C 603 | ATOM 535 O ASP 69 9.255 12.094 2.729 1.00314.87 O 604 | ATOM 536 N ARG 70 7.340 10.946 2.376 1.00441.45 N 605 | ATOM 537 CA ARG 70 7.955 9.820 1.758 1.00441.45 C 606 | ATOM 538 CB ARG 70 6.991 8.675 1.437 1.00441.45 C 607 | ATOM 539 CG ARG 70 6.689 7.824 2.669 1.00441.45 C 608 | ATOM 540 CD ARG 70 7.875 6.969 3.119 1.00441.45 C 609 | ATOM 541 NE ARG 70 8.190 6.017 2.016 1.00441.45 N 610 | ATOM 542 CZ ARG 70 9.247 5.162 2.140 1.00441.45 C 611 | ATOM 543 NH1 ARG 70 10.019 5.196 3.265 1.00441.45 N 612 | ATOM 544 NH2 ARG 70 9.530 4.271 1.145 1.00441.45 N 613 | ATOM 545 C ARG 70 8.663 10.220 0.536 1.00441.45 C 614 | ATOM 546 O ARG 70 9.654 9.604 0.157 1.00441.45 O 615 | ATOM 547 N VAL 71 8.193 11.288 -0.114 1.00440.99 N 616 | ATOM 548 CA VAL 71 8.853 11.708 -1.296 1.00440.99 C 617 | ATOM 549 CB VAL 71 8.235 12.883 -1.916 1.00440.99 C 618 | ATOM 550 CG1 VAL 71 8.812 14.032 -1.113 1.00440.99 C 619 | ATOM 551 CG2 VAL 71 8.491 12.888 -3.433 1.00440.99 C 620 | ATOM 552 C VAL 71 10.228 12.077 -0.873 1.00440.99 C 621 | ATOM 553 O VAL 71 11.113 12.215 -1.704 1.00440.99 O 622 | ATOM 554 N LEU 72 10.452 12.363 0.420 1.00604.05 N 623 | ATOM 555 CA LEU 72 11.820 12.569 0.741 1.00604.05 C 624 | ATOM 556 CB LEU 72 12.131 12.857 2.254 1.00604.05 C 625 | ATOM 557 CG LEU 72 12.526 11.755 3.324 1.00604.05 C 626 | ATOM 558 CD1 LEU 72 11.409 10.776 3.719 1.00604.05 C 627 | ATOM 559 CD2 LEU 72 13.841 11.001 3.019 1.00604.05 C 628 | ATOM 560 C LEU 72 12.517 11.289 0.442 1.00604.05 C 629 | ATOM 561 O LEU 72 13.438 11.216 -0.363 1.00604.05 O 630 | ATOM 562 N LYS 73 12.021 10.202 1.039 1.00420.32 N 631 | ATOM 563 CA LYS 73 12.811 9.023 1.011 1.00420.32 C 632 | ATOM 564 CB LYS 73 12.255 7.898 1.896 1.00420.32 C 633 | ATOM 565 CG LYS 73 13.262 6.764 2.088 1.00420.32 C 634 | ATOM 566 CD LYS 73 12.931 5.834 3.254 1.00420.32 C 635 | ATOM 567 CE LYS 73 13.975 4.735 3.456 1.00420.32 C 636 | ATOM 568 NZ LYS 73 13.703 4.006 4.714 1.00420.32 N 637 | ATOM 569 C LYS 73 12.924 8.527 -0.378 1.00420.32 C 638 | ATOM 570 O LYS 73 14.028 8.298 -0.869 1.00420.32 O 639 | ATOM 571 N THR 74 11.778 8.394 -1.063 1.00514.81 N 640 | ATOM 572 CA THR 74 11.839 7.873 -2.389 1.00514.81 C 641 | ATOM 573 CB THR 74 10.491 7.626 -3.000 1.00514.81 C 642 | ATOM 574 OG1 THR 74 9.765 6.677 -2.232 1.00514.81 O 643 | ATOM 575 CG2 THR 74 10.693 7.114 -4.436 1.00514.81 C 644 | ATOM 576 C THR 74 12.509 8.905 -3.201 1.00514.81 C 645 | ATOM 577 O THR 74 13.335 8.627 -4.068 1.00514.81 O 646 | ATOM 578 N GLY 75 12.151 10.156 -2.913 1.00620.06 N 647 | ATOM 579 CA GLY 75 12.763 11.221 -3.609 1.00620.06 C 648 | ATOM 580 C GLY 75 11.831 11.787 -4.639 1.00620.06 C 649 | ATOM 581 O GLY 75 11.899 12.970 -4.902 1.00620.06 O 650 | ATOM 582 N VAL 76 10.886 11.057 -5.246 1.00746.23 N 651 | ATOM 583 CA VAL 76 10.239 11.742 -6.353 1.00746.23 C 652 | ATOM 584 CB VAL 76 10.963 11.510 -7.652 1.00746.23 C 653 | ATOM 585 CG1 VAL 76 12.457 11.861 -7.517 1.00746.23 C 654 | ATOM 586 CG2 VAL 76 10.720 10.048 -8.067 1.00746.23 C 655 | ATOM 587 C VAL 76 8.852 11.212 -6.634 1.00746.23 C 656 | ATOM 588 O VAL 76 8.232 10.623 -5.764 1.00746.23 O 657 | ATOM 589 N VAL 77 8.317 11.520 -7.851 1.00739.38 N 658 | ATOM 590 CA VAL 77 7.075 11.088 -8.477 1.00739.38 C 659 | ATOM 591 CB VAL 77 5.964 10.607 -7.583 1.00739.38 C 660 | ATOM 592 CG1 VAL 77 5.278 11.773 -6.887 1.00739.38 C 661 | ATOM 593 CG2 VAL 77 5.010 9.766 -8.448 1.00739.38 C 662 | ATOM 594 C VAL 77 6.603 12.145 -9.466 1.00739.38 C 663 | ATOM 595 O VAL 77 7.416 12.842 -10.071 1.00739.38 O 664 | ATOM 596 N PHE 78 5.280 12.277 -9.723 1.00704.65 N 665 | ATOM 597 CA PHE 78 4.857 13.234 -10.718 1.00704.65 C 666 | ATOM 598 CB PHE 78 4.633 12.553 -12.077 1.00704.65 C 667 | ATOM 599 CG PHE 78 3.523 11.569 -11.924 1.00704.65 C 668 | ATOM 600 CD1 PHE 78 3.770 10.290 -11.480 1.00704.65 C 669 | ATOM 601 CD2 PHE 78 2.231 11.929 -12.229 1.00704.65 C 670 | ATOM 602 CE1 PHE 78 2.739 9.390 -11.342 1.00704.65 C 671 | ATOM 603 CE2 PHE 78 1.198 11.033 -12.093 1.00704.65 C 672 | ATOM 604 CZ PHE 78 1.451 9.759 -11.648 1.00704.65 C 673 | ATOM 605 C PHE 78 3.545 13.846 -10.337 1.00704.65 C 674 | ATOM 606 O PHE 78 3.009 13.573 -9.267 1.00704.65 O 675 | ATOM 607 N CYS 79 3.026 14.768 -11.183 1.00597.29 N 676 | ATOM 608 CA CYS 79 1.666 15.179 -10.966 1.00597.29 C 677 | ATOM 609 CB CYS 79 1.383 16.655 -10.665 1.00597.29 C 678 | ATOM 610 SG CYS 79 -0.333 16.986 -10.152 1.00597.29 S 679 | ATOM 611 C CYS 79 0.939 14.777 -12.208 1.00597.29 C 680 | ATOM 612 O CYS 79 1.556 14.403 -13.204 1.00597.29 O 681 | ATOM 613 N GLN 80 -0.398 14.876 -12.202 1.00575.71 N 682 | ATOM 614 CA GLN 80 -1.135 14.189 -13.215 1.00575.71 C 683 | ATOM 615 CB GLN 80 -2.507 13.691 -12.735 1.00575.71 C 684 | ATOM 616 CG GLN 80 -2.460 12.649 -11.617 1.00575.71 C 685 | ATOM 617 CD GLN 80 -2.404 13.383 -10.286 1.00575.71 C 686 | ATOM 618 OE1 GLN 80 -1.331 13.614 -9.732 1.00575.71 O 687 | ATOM 619 NE2 GLN 80 -3.598 13.768 -9.761 1.00575.71 N 688 | ATOM 620 C GLN 80 -1.423 14.924 -14.474 1.00575.71 C 689 | ATOM 621 O GLN 80 -1.899 16.055 -14.499 1.00575.71 O 690 | ATOM 622 N TYR 81 -1.146 14.204 -15.572 1.00566.93 N 691 | ATOM 623 CA TYR 81 -1.521 14.521 -16.908 1.00566.93 C 692 | ATOM 624 CB TYR 81 -0.404 15.050 -17.809 1.00566.93 C 693 | ATOM 625 CG TYR 81 -0.359 16.482 -17.426 1.00566.93 C 694 | ATOM 626 CD1 TYR 81 0.433 16.934 -16.399 1.00566.93 C 695 | ATOM 627 CD2 TYR 81 -1.174 17.368 -18.092 1.00566.93 C 696 | ATOM 628 CE1 TYR 81 0.430 18.271 -16.077 1.00566.93 C 697 | ATOM 629 CE2 TYR 81 -1.180 18.701 -17.768 1.00566.93 C 698 | ATOM 630 CZ TYR 81 -0.370 19.156 -16.758 1.00566.93 C 699 | ATOM 631 OH TYR 81 -0.364 20.524 -16.415 1.00566.93 O 700 | ATOM 632 C TYR 81 -2.087 13.252 -17.443 1.00566.93 C 701 | ATOM 633 O TYR 81 -1.881 12.182 -16.877 1.00566.93 O 702 | ATOM 634 N PRO 82 -2.838 13.319 -18.487 1.00422.11 N 703 | ATOM 635 CA PRO 82 -3.433 12.106 -18.967 1.00422.11 C 704 | ATOM 636 CD PRO 82 -3.655 14.487 -18.772 1.00422.11 C 705 | ATOM 637 CB PRO 82 -4.462 12.545 -20.005 1.00422.11 C 706 | ATOM 638 CG PRO 82 -4.887 13.947 -19.520 1.00422.11 C 707 | ATOM 639 C PRO 82 -2.350 11.206 -19.461 1.00422.11 C 708 | ATOM 640 O PRO 82 -1.271 11.690 -19.797 1.00422.11 O 709 | ATOM 641 N GLU 83 -2.600 9.885 -19.474 1.00295.42 N 710 | ATOM 642 CA GLU 83 -1.573 8.956 -19.835 1.00295.42 C 711 | ATOM 643 CB GLU 83 -1.951 7.496 -19.538 1.00295.42 C 712 | ATOM 644 CG GLU 83 -2.117 7.202 -18.045 1.00295.42 C 713 | ATOM 645 CD GLU 83 -0.745 7.321 -17.399 1.00295.42 C 714 | ATOM 646 OE1 GLU 83 0.179 6.590 -17.843 1.00295.42 O 715 | ATOM 647 OE2 GLU 83 -0.602 8.144 -16.455 1.00295.42 O 716 | ATOM 648 C GLU 83 -1.294 9.062 -21.294 1.00295.42 C 717 | ATOM 649 O GLU 83 -2.205 9.021 -22.119 1.00295.42 O 718 | ATOM 650 N GLY 84 0.000 9.223 -21.637 1.00191.56 N 719 | ATOM 651 CA GLY 84 0.419 9.232 -23.006 1.00191.56 C 720 | ATOM 652 C GLY 84 -0.188 10.418 -23.655 1.00191.56 C 721 | ATOM 653 O GLY 84 -0.413 10.423 -24.865 1.00191.56 O 722 | ATOM 654 N VAL 85 -0.479 11.465 -22.867 1.00344.61 N 723 | ATOM 655 CA VAL 85 -1.086 12.568 -23.526 1.00344.61 C 724 | ATOM 656 CB VAL 85 -2.296 13.137 -22.847 1.00344.61 C 725 | ATOM 657 CG1 VAL 85 -3.364 12.033 -22.782 1.00344.61 C 726 | ATOM 658 CG2 VAL 85 -1.886 13.748 -21.496 1.00344.61 C 727 | ATOM 659 C VAL 85 -0.098 13.649 -23.646 1.00344.61 C 728 | ATOM 660 O VAL 85 0.592 14.017 -22.699 1.00344.61 O 729 | ATOM 661 N ARG 86 0.017 14.159 -24.872 1.00334.20 N 730 | ATOM 662 CA ARG 86 0.843 15.290 -25.057 1.00334.20 C 731 | ATOM 663 CB ARG 86 1.588 15.185 -26.379 1.00334.20 C 732 | ATOM 664 CG ARG 86 2.485 13.952 -26.460 1.00334.20 C 733 | ATOM 665 CD ARG 86 3.243 13.828 -27.782 1.00334.20 C 734 | ATOM 666 NE ARG 86 4.056 12.582 -27.704 1.00334.20 N 735 | ATOM 667 CZ ARG 86 5.285 12.602 -27.111 1.00334.20 C 736 | ATOM 668 NH1 ARG 86 5.780 13.772 -26.611 1.00334.20 N 737 | ATOM 669 NH2 ARG 86 6.014 11.452 -27.007 1.00334.20 N 738 | ATOM 670 C ARG 86 -0.177 16.378 -25.072 1.00334.20 C 739 | ATOM 671 O ARG 86 -0.974 16.506 -26.000 1.00334.20 O 740 | ATOM 672 N PHE 87 -0.175 17.190 -24.007 1.00808.17 N 741 | ATOM 673 CA PHE 87 -1.212 18.144 -23.795 1.00808.17 C 742 | ATOM 674 CB PHE 87 -1.099 18.931 -22.481 1.00808.17 C 743 | ATOM 675 CG PHE 87 -2.487 19.364 -22.125 1.00808.17 C 744 | ATOM 676 CD1 PHE 87 -3.358 18.447 -21.579 1.00808.17 C 745 | ATOM 677 CD2 PHE 87 -2.925 20.655 -22.313 1.00808.17 C 746 | ATOM 678 CE1 PHE 87 -4.643 18.801 -21.238 1.00808.17 C 747 | ATOM 679 CE2 PHE 87 -4.210 21.017 -21.974 1.00808.17 C 748 | ATOM 680 CZ PHE 87 -5.072 20.090 -21.438 1.00808.17 C 749 | ATOM 681 C PHE 87 -1.228 19.093 -24.944 1.00808.17 C 750 | ATOM 682 O PHE 87 -0.406 19.013 -25.854 1.00808.17 O 751 | ATOM 683 N GLY 88 -2.238 19.978 -24.969 1.00395.61 N 752 | ATOM 684 CA GLY 88 -2.346 20.925 -26.027 1.00395.61 C 753 | ATOM 685 C GLY 88 -3.195 20.355 -27.094 1.00395.61 C 754 | ATOM 686 O GLY 88 -3.967 19.419 -26.888 1.00395.61 O 755 | ATOM 687 N GLU 89 -3.045 20.958 -28.278 1.00333.01 N 756 | ATOM 688 CA GLU 89 -3.816 20.652 -29.432 1.00333.01 C 757 | ATOM 689 CB GLU 89 -3.585 21.685 -30.547 1.00333.01 C 758 | ATOM 690 CG GLU 89 -4.623 21.674 -31.668 1.00333.01 C 759 | ATOM 691 CD GLU 89 -4.391 22.930 -32.498 1.00333.01 C 760 | ATOM 692 OE1 GLU 89 -3.317 23.021 -33.149 1.00333.01 O 761 | ATOM 693 OE2 GLU 89 -5.281 23.822 -32.483 1.00333.01 O 762 | ATOM 694 C GLU 89 -3.444 19.296 -29.932 1.00333.01 C 763 | ATOM 695 O GLU 89 -2.320 18.829 -29.756 1.00333.01 O 764 | ATOM 696 N GLU 90 -4.413 18.626 -30.578 1.00241.82 N 765 | ATOM 697 CA GLU 90 -4.215 17.295 -31.069 1.00241.82 C 766 | ATOM 698 CB GLU 90 -5.449 16.715 -31.786 1.00241.82 C 767 | ATOM 699 CG GLU 90 -5.788 17.411 -33.110 1.00241.82 C 768 | ATOM 700 CD GLU 90 -6.743 18.564 -32.838 1.00241.82 C 769 | ATOM 701 OE1 GLU 90 -7.836 18.299 -32.270 1.00241.82 O 770 | ATOM 702 OE2 GLU 90 -6.400 19.722 -33.198 1.00241.82 O 771 | ATOM 703 C GLU 90 -3.119 17.327 -32.084 1.00241.82 C 772 | ATOM 704 O GLU 90 -2.278 16.431 -32.124 1.00241.82 O 773 | ATOM 705 N GLU 91 -3.102 18.357 -32.951 1.00181.75 N 774 | ATOM 706 CA GLU 91 -2.081 18.383 -33.955 1.00181.75 C 775 | ATOM 707 CB GLU 91 -2.218 19.534 -34.968 1.00181.75 C 776 | ATOM 708 CG GLU 91 -2.030 20.926 -34.364 1.00181.75 C 777 | ATOM 709 CD GLU 91 -2.036 21.941 -35.500 1.00181.75 C 778 | ATOM 710 OE1 GLU 91 -3.132 22.195 -36.068 1.00181.75 O 779 | ATOM 711 OE2 GLU 91 -0.939 22.471 -35.817 1.00181.75 O 780 | ATOM 712 C GLU 91 -0.749 18.544 -33.302 1.00181.75 C 781 | ATOM 713 O GLU 91 0.183 17.801 -33.604 1.00181.75 O 782 | ATOM 714 N ASP 92 -0.627 19.507 -32.366 1.00285.62 N 783 | ATOM 715 CA ASP 92 0.647 19.713 -31.751 1.00285.62 C 784 | ATOM 716 CB ASP 92 1.030 21.197 -31.616 1.00285.62 C 785 | ATOM 717 CG ASP 92 2.519 21.270 -31.307 1.00285.62 C 786 | ATOM 718 OD1 ASP 92 3.291 20.484 -31.921 1.00285.62 O 787 | ATOM 719 OD2 ASP 92 2.907 22.124 -30.466 1.00285.62 O 788 | ATOM 720 C ASP 92 0.555 19.139 -30.386 1.00285.62 C 789 | ATOM 721 O ASP 92 0.150 19.816 -29.443 1.00285.62 O 790 | ATOM 722 N ASP 93 0.953 17.863 -30.248 1.00221.58 N 791 | ATOM 723 CA ASP 93 0.806 17.221 -28.981 1.00221.58 C 792 | ATOM 724 CB ASP 93 0.608 15.701 -29.106 1.00221.58 C 793 | ATOM 725 CG ASP 93 -0.778 15.442 -29.674 1.00221.58 C 794 | ATOM 726 OD1 ASP 93 -1.605 16.392 -29.673 1.00221.58 O 795 | ATOM 727 OD2 ASP 93 -1.032 14.287 -30.110 1.00221.58 O 796 | ATOM 728 C ASP 93 2.016 17.457 -28.137 1.00221.58 C 797 | ATOM 729 O ASP 93 3.097 16.934 -28.392 1.00221.58 O 798 | ATOM 730 N ILE 94 1.865 18.246 -27.063 1.00256.23 N 799 | ATOM 731 CA ILE 94 2.964 18.371 -26.153 1.00256.23 C 800 | ATOM 732 CB ILE 94 3.671 19.693 -26.236 1.00256.23 C 801 | ATOM 733 CG1 ILE 94 4.295 19.871 -27.631 1.00256.23 C 802 | ATOM 734 CG2 ILE 94 4.690 19.763 -25.087 1.00256.23 C 803 | ATOM 735 CD1 ILE 94 4.795 21.288 -27.907 1.00256.23 C 804 | ATOM 736 C ILE 94 2.409 18.248 -24.763 1.00256.23 C 805 | ATOM 737 O ILE 94 1.601 19.067 -24.334 1.00256.23 O 806 | ATOM 738 N ALA 95 2.878 17.252 -23.988 1.00338.50 N 807 | ATOM 739 CA ALA 95 2.289 16.966 -22.708 1.00338.50 C 808 | ATOM 740 CB ALA 95 2.766 15.611 -22.174 1.00338.50 C 809 | ATOM 741 C ALA 95 2.557 18.063 -21.720 1.00338.50 C 810 | ATOM 742 O ALA 95 3.660 18.592 -21.667 1.00338.50 O 811 | ATOM 743 N ARG 96 1.556 18.436 -20.886 1.00377.96 N 812 | ATOM 744 CA ARG 96 1.759 19.519 -19.958 1.00377.96 C 813 | ATOM 745 CB ARG 96 0.486 20.297 -19.587 1.00377.96 C 814 | ATOM 746 CG ARG 96 -0.100 21.095 -20.755 1.00377.96 C 815 | ATOM 747 CD ARG 96 -0.133 22.607 -20.535 1.00377.96 C 816 | ATOM 748 NE ARG 96 -1.199 22.891 -19.534 1.00377.96 N 817 | ATOM 749 CZ ARG 96 -1.726 24.147 -19.440 1.00377.96 C 818 | ATOM 750 NH1 ARG 96 -1.271 25.142 -20.258 1.00377.96 N 819 | ATOM 751 NH2 ARG 96 -2.709 24.405 -18.529 1.00377.96 N 820 | ATOM 752 C ARG 96 2.391 18.992 -18.724 1.00377.96 C 821 | ATOM 753 O ARG 96 2.136 17.861 -18.324 1.00377.96 O 822 | ATOM 754 N LEU 97 3.228 19.812 -18.060 1.00474.95 N 823 | ATOM 755 CA LEU 97 3.952 19.199 -16.999 1.00474.95 C 824 | ATOM 756 CB LEU 97 5.446 19.435 -16.984 1.00474.95 C 825 | ATOM 757 CG LEU 97 5.930 20.837 -16.645 1.00474.95 C 826 | ATOM 758 CD1 LEU 97 7.468 20.845 -16.639 1.00474.95 C 827 | ATOM 759 CD2 LEU 97 5.309 21.870 -17.595 1.00474.95 C 828 | ATOM 760 C LEU 97 3.568 19.655 -15.654 1.00474.95 C 829 | ATOM 761 O LEU 97 3.060 20.744 -15.407 1.00474.95 O 830 | ATOM 762 N VAL 98 3.865 18.764 -14.713 1.00428.64 N 831 | ATOM 763 CA VAL 98 3.640 19.073 -13.352 1.00428.64 C 832 | ATOM 764 CB VAL 98 2.501 18.317 -12.797 1.00428.64 C 833 | ATOM 765 CG1 VAL 98 1.182 18.916 -13.310 1.00428.64 C 834 | ATOM 766 CG2 VAL 98 2.717 16.875 -13.272 1.00428.64 C 835 | ATOM 767 C VAL 98 4.859 18.695 -12.613 1.00428.64 C 836 | ATOM 768 O VAL 98 5.300 17.550 -12.654 1.00428.64 O 837 | ATOM 769 N ILE 99 5.433 19.639 -11.862 1.00544.87 N 838 | ATOM 770 CA ILE 99 6.663 19.231 -11.302 1.00544.87 C 839 | ATOM 771 CB ILE 99 7.710 20.118 -11.766 1.00544.87 C 840 | ATOM 772 CG1 ILE 99 7.623 21.568 -11.270 1.00544.87 C 841 | ATOM 773 CG2 ILE 99 7.549 19.892 -13.281 1.00544.87 C 842 | ATOM 774 CD1 ILE 99 6.365 22.297 -11.702 1.00544.87 C 843 | ATOM 775 C ILE 99 6.538 19.126 -9.848 1.00544.87 C 844 | ATOM 776 O ILE 99 6.242 20.071 -9.137 1.00544.87 O 845 | ATOM 777 N GLY 100 6.799 17.894 -9.430 1.00426.88 N 846 | ATOM 778 CA GLY 100 6.613 17.229 -8.187 1.00426.88 C 847 | ATOM 779 C GLY 100 6.888 17.945 -6.963 1.00426.88 C 848 | ATOM 780 O GLY 100 6.705 19.144 -6.868 1.00426.88 O 849 | ATOM 781 N ILE 101 7.208 17.149 -5.933 1.00591.85 N 850 | ATOM 782 CA ILE 101 7.625 17.636 -4.680 1.00591.85 C 851 | ATOM 783 CB ILE 101 6.516 18.395 -3.957 1.00591.85 C 852 | ATOM 784 CG1 ILE 101 5.154 17.751 -4.239 1.00591.85 C 853 | ATOM 785 CG2 ILE 101 6.491 19.900 -4.283 1.00591.85 C 854 | ATOM 786 CD1 ILE 101 4.009 18.470 -3.528 1.00591.85 C 855 | ATOM 787 C ILE 101 8.547 16.714 -3.854 1.00591.85 C 856 | ATOM 788 O ILE 101 8.170 15.608 -3.568 1.00591.85 O 857 | ATOM 789 N ALA 102 9.807 17.025 -3.423 1.00330.86 N 858 | ATOM 790 CA ALA 102 10.442 16.086 -2.513 1.00330.86 C 859 | ATOM 791 CB ALA 102 10.748 14.750 -3.184 1.00330.86 C 860 | ATOM 792 C ALA 102 11.797 16.569 -2.129 1.00330.86 C 861 | ATOM 793 O ALA 102 12.688 16.522 -2.972 1.00330.86 O 862 | ATOM 794 N ALA 103 12.027 16.924 -0.848 1.00280.63 N 863 | ATOM 795 CA ALA 103 13.277 17.530 -0.425 1.00280.63 C 864 | ATOM 796 CB ALA 103 13.887 18.432 -1.484 1.00280.63 C 865 | ATOM 797 C ALA 103 13.040 18.422 0.792 1.00280.63 C 866 | ATOM 798 O ALA 103 12.107 19.219 0.838 1.00280.63 O 867 | ATOM 799 N ARG 104 13.852 18.278 1.864 1.00353.20 N 868 | ATOM 800 CA ARG 104 13.789 19.182 3.001 1.00353.20 C 869 | ATOM 801 CB ARG 104 14.448 18.750 4.310 1.00353.20 C 870 | ATOM 802 CG ARG 104 14.352 19.747 5.475 1.00353.20 C 871 | ATOM 803 CD ARG 104 15.152 19.319 6.710 1.00353.20 C 872 | ATOM 804 NE ARG 104 15.091 20.431 7.702 1.00353.20 N 873 | ATOM 805 CZ ARG 104 15.676 20.289 8.927 1.00353.20 C 874 | ATOM 806 NH1 ARG 104 16.306 19.123 9.256 1.00353.20 N 875 | ATOM 807 NH2 ARG 104 15.630 21.317 9.825 1.00353.20 N 876 | ATOM 808 C ARG 104 14.674 20.333 2.783 1.00353.20 C 877 | ATOM 809 O ARG 104 14.449 21.413 3.319 1.00353.20 O 878 | ATOM 810 N ASN 105 15.739 20.084 2.013 1.00246.90 N 879 | ATOM 811 CA ASN 105 16.857 20.963 2.060 1.00246.90 C 880 | ATOM 812 CB ASN 105 18.137 20.513 1.325 1.00246.90 C 881 | ATOM 813 CG ASN 105 19.297 21.354 1.837 1.00246.90 C 882 | ATOM 814 OD1 ASN 105 19.550 21.410 3.040 1.00246.90 O 883 | ATOM 815 ND2 ASN 105 20.027 22.023 0.905 1.00246.90 N 884 | ATOM 816 C ASN 105 16.454 22.247 1.513 1.00246.90 C 885 | ATOM 817 O ASN 105 15.566 22.334 0.668 1.00246.90 O 886 | ATOM 818 N ASN 106 17.134 23.269 2.042 1.00222.79 N 887 | ATOM 819 CA ASN 106 16.873 24.629 1.747 1.00222.79 C 888 | ATOM 820 CB ASN 106 17.902 25.581 2.381 1.00222.79 C 889 | ATOM 821 CG ASN 106 17.753 25.515 3.893 1.00222.79 C 890 | ATOM 822 OD1 ASN 106 18.620 25.976 4.634 1.00222.79 O 891 | ATOM 823 ND2 ASN 106 16.624 24.924 4.367 1.00222.79 N 892 | ATOM 824 C ASN 106 16.991 24.792 0.277 1.00222.79 C 893 | ATOM 825 O ASN 106 16.190 25.506 -0.320 1.00222.79 O 894 | ATOM 826 N GLU 107 17.979 24.121 -0.349 1.00216.56 N 895 | ATOM 827 CA GLU 107 18.156 24.326 -1.754 1.00216.56 C 896 | ATOM 828 CB GLU 107 19.307 23.502 -2.355 1.00216.56 C 897 | ATOM 829 CG GLU 107 20.690 23.970 -1.894 1.00216.56 C 898 | ATOM 830 CD GLU 107 20.964 25.346 -2.490 1.00216.56 C 899 | ATOM 831 OE1 GLU 107 20.018 26.178 -2.543 1.00216.56 O 900 | ATOM 832 OE2 GLU 107 22.134 25.587 -2.889 1.00216.56 O 901 | ATOM 833 C GLU 107 16.902 23.941 -2.442 1.00216.56 C 902 | ATOM 834 O GLU 107 16.343 24.759 -3.166 1.00216.56 O 903 | ATOM 835 N HIS 108 16.376 22.727 -2.195 1.00296.63 N 904 | ATOM 836 CA HIS 108 15.133 22.465 -2.840 1.00296.63 C 905 | ATOM 837 ND1 HIS 108 14.716 19.607 -5.243 1.00296.63 N 906 | ATOM 838 CG HIS 108 15.092 20.713 -4.518 1.00296.63 C 907 | ATOM 839 CB HIS 108 14.674 21.031 -3.119 1.00296.63 C 908 | ATOM 840 NE2 HIS 108 15.974 20.856 -6.589 1.00296.63 N 909 | ATOM 841 CD2 HIS 108 15.863 21.462 -5.355 1.00296.63 C 910 | ATOM 842 CE1 HIS 108 15.270 19.747 -6.474 1.00296.63 C 911 | ATOM 843 C HIS 108 14.050 23.279 -2.256 1.00296.63 C 912 | ATOM 844 O HIS 108 12.990 23.405 -2.863 1.00296.63 O 913 | ATOM 845 N ILE 109 14.293 23.833 -1.055 1.00338.63 N 914 | ATOM 846 CA ILE 109 13.290 24.563 -0.348 1.00338.63 C 915 | ATOM 847 CB ILE 109 13.738 25.119 0.982 1.00338.63 C 916 | ATOM 848 CG1 ILE 109 13.945 24.037 2.053 1.00338.63 C 917 | ATOM 849 CG2 ILE 109 12.700 26.177 1.393 1.00338.63 C 918 | ATOM 850 CD1 ILE 109 12.664 23.311 2.458 1.00338.63 C 919 | ATOM 851 C ILE 109 12.726 25.757 -1.058 1.00338.63 C 920 | ATOM 852 O ILE 109 11.550 25.806 -1.423 1.00338.63 O 921 | ATOM 853 N GLN 110 13.576 26.743 -1.322 1.00374.50 N 922 | ATOM 854 CA GLN 110 13.137 27.992 -1.882 1.00374.50 C 923 | ATOM 855 CB GLN 110 14.305 28.975 -2.075 1.00374.50 C 924 | ATOM 856 CG GLN 110 15.033 29.383 -0.792 1.00374.50 C 925 | ATOM 857 CD GLN 110 14.316 30.579 -0.184 1.00374.50 C 926 | ATOM 858 OE1 GLN 110 13.219 30.945 -0.604 1.00374.50 O 927 | ATOM 859 NE2 GLN 110 14.959 31.213 0.833 1.00374.50 N 928 | ATOM 860 C GLN 110 12.686 27.668 -3.211 1.00374.50 C 929 | ATOM 861 O GLN 110 11.795 28.297 -3.782 1.00374.50 O 930 | ATOM 862 N VAL 111 13.398 26.677 -3.736 1.00447.17 N 931 | ATOM 863 CA VAL 111 13.131 26.296 -5.041 1.00447.17 C 932 | ATOM 864 CB VAL 111 14.213 25.551 -5.726 1.00447.17 C 933 | ATOM 865 CG1 VAL 111 15.455 26.456 -5.787 1.00447.17 C 934 | ATOM 866 CG2 VAL 111 14.445 24.238 -5.032 1.00447.17 C 935 | ATOM 867 C VAL 111 11.721 25.745 -5.138 1.00447.17 C 936 | ATOM 868 O VAL 111 11.138 25.904 -6.202 1.00447.17 O 937 | ATOM 869 N ILE 112 11.104 25.125 -4.081 1.00475.55 N 938 | ATOM 870 CA ILE 112 9.733 24.648 -4.224 1.00475.55 C 939 | ATOM 871 CB ILE 112 8.927 24.145 -2.986 1.00475.55 C 940 | ATOM 872 CG1 ILE 112 7.471 23.735 -3.313 1.00475.55 C 941 | ATOM 873 CG2 ILE 112 8.867 25.131 -1.797 1.00475.55 C 942 | ATOM 874 CD1 ILE 112 6.394 24.828 -3.409 1.00475.55 C 943 | ATOM 875 C ILE 112 8.893 25.763 -4.575 1.00475.55 C 944 | ATOM 876 O ILE 112 8.051 25.611 -5.452 1.00475.55 O 945 | ATOM 877 N THR 113 9.086 26.864 -3.851 1.00357.85 N 946 | ATOM 878 CA THR 113 8.121 27.878 -3.843 1.00357.85 C 947 | ATOM 879 CB THR 113 8.414 28.951 -2.831 1.00357.85 C 948 | ATOM 880 OG1 THR 113 9.635 29.606 -3.141 1.00357.85 O 949 | ATOM 881 CG2 THR 113 8.505 28.297 -1.441 1.00357.85 C 950 | ATOM 882 C THR 113 8.111 28.484 -5.151 1.00357.85 C 951 | ATOM 883 O THR 113 7.052 28.719 -5.731 1.00357.85 O 952 | ATOM 884 N SER 114 9.338 28.711 -5.632 1.00306.88 N 953 | ATOM 885 CA SER 114 9.459 29.422 -6.844 1.00306.88 C 954 | ATOM 886 CB SER 114 10.925 29.704 -7.220 1.00306.88 C 955 | ATOM 887 OG SER 114 10.986 30.419 -8.447 1.00306.88 O 956 | ATOM 888 C SER 114 8.862 28.657 -7.942 1.00306.88 C 957 | ATOM 889 O SER 114 8.141 29.213 -8.769 1.00306.88 O 958 | ATOM 890 N LEU 115 9.160 27.354 -7.984 1.00419.93 N 959 | ATOM 891 CA LEU 115 8.659 26.670 -9.110 1.00419.93 C 960 | ATOM 892 CB LEU 115 9.447 25.452 -9.516 1.00419.93 C 961 | ATOM 893 CG LEU 115 10.865 25.872 -9.940 1.00419.93 C 962 | ATOM 894 CD1 LEU 115 10.819 27.170 -10.724 1.00419.93 C 963 | ATOM 895 CD2 LEU 115 11.899 25.878 -8.814 1.00419.93 C 964 | ATOM 896 C LEU 115 7.181 26.554 -9.103 1.00419.93 C 965 | ATOM 897 O LEU 115 6.574 26.658 -10.159 1.00419.93 O 966 | ATOM 898 N THR 116 6.539 26.368 -7.938 1.00337.04 N 967 | ATOM 899 CA THR 116 5.105 26.244 -7.951 1.00337.04 C 968 | ATOM 900 CB THR 116 4.534 25.939 -6.594 1.00337.04 C 969 | ATOM 901 OG1 THR 116 3.144 25.672 -6.697 1.00337.04 O 970 | ATOM 902 CG2 THR 116 4.784 27.127 -5.649 1.00337.04 C 971 | ATOM 903 C THR 116 4.474 27.492 -8.458 1.00337.04 C 972 | ATOM 904 O THR 116 3.518 27.446 -9.242 1.00337.04 O 973 | ATOM 905 N ASN 117 5.002 28.647 -8.020 1.00301.24 N 974 | ATOM 906 CA ASN 117 4.384 29.870 -8.426 1.00301.24 C 975 | ATOM 907 CB ASN 117 4.931 31.122 -7.708 1.00301.24 C 976 | ATOM 908 CG ASN 117 6.409 31.325 -8.006 1.00301.24 C 977 | ATOM 909 OD1 ASN 117 6.808 31.582 -9.140 1.00301.24 O 978 | ATOM 910 ND2 ASN 117 7.247 31.240 -6.939 1.00301.24 N 979 | ATOM 911 C ASN 117 4.495 30.045 -9.913 1.00301.24 C 980 | ATOM 912 O ASN 117 3.546 30.517 -10.541 1.00301.24 O 981 | ATOM 913 N ALA 118 5.651 29.677 -10.512 1.00234.37 N 982 | ATOM 914 CA ALA 118 5.861 29.861 -11.928 1.00234.37 C 983 | ATOM 915 CB ALA 118 7.282 29.465 -12.369 1.00234.37 C 984 | ATOM 916 C ALA 118 4.907 29.040 -12.716 1.00234.37 C 985 | ATOM 917 O ALA 118 4.398 29.489 -13.738 1.00234.37 O 986 | ATOM 918 N LEU 119 4.658 27.804 -12.267 1.00406.05 N 987 | ATOM 919 CA LEU 119 3.782 26.900 -12.954 1.00406.05 C 988 | ATOM 920 CB LEU 119 3.568 25.715 -12.024 1.00406.05 C 989 | ATOM 921 CG LEU 119 4.744 24.754 -11.840 1.00406.05 C 990 | ATOM 922 CD1 LEU 119 6.057 25.313 -12.384 1.00406.05 C 991 | ATOM 923 CD2 LEU 119 4.875 24.435 -10.343 1.00406.05 C 992 | ATOM 924 C LEU 119 2.430 27.478 -13.019 1.00406.05 C 993 | ATOM 925 O LEU 119 1.786 27.496 -14.070 1.00406.05 O 994 | ATOM 926 N ASP 120 1.979 27.969 -11.859 1.00271.11 N 995 | ATOM 927 CA ASP 120 0.626 28.396 -11.814 1.00271.11 C 996 | ATOM 928 CB ASP 120 0.203 28.854 -10.407 1.00271.11 C 997 | ATOM 929 CG ASP 120 -1.282 29.192 -10.428 1.00271.11 C 998 | ATOM 930 OD1 ASP 120 -1.658 30.194 -11.093 1.00271.11 O 999 | ATOM 931 OD2 ASP 120 -2.062 28.458 -9.763 1.00271.11 O 1000 | ATOM 932 C ASP 120 0.429 29.534 -12.742 1.00271.11 C 1001 | ATOM 933 O ASP 120 -0.566 29.626 -13.465 1.00271.11 O 1002 | ATOM 934 N ASP 121 1.387 30.460 -12.722 1.00425.11 N 1003 | ATOM 935 CA ASP 121 1.155 31.623 -13.498 1.00425.11 C 1004 | ATOM 936 CB ASP 121 2.190 32.723 -13.229 1.00425.11 C 1005 | ATOM 937 CG ASP 121 1.894 33.300 -11.853 1.00425.11 C 1006 | ATOM 938 OD1 ASP 121 0.687 33.501 -11.550 1.00425.11 O 1007 | ATOM 939 OD2 ASP 121 2.864 33.559 -11.091 1.00425.11 O 1008 | ATOM 940 C ASP 121 1.174 31.362 -14.917 1.00425.11 C 1009 | ATOM 941 O ASP 121 0.438 31.908 -15.731 1.00425.11 O 1010 | ATOM 942 N GLU 122 2.132 30.585 -15.319 1.00517.51 N 1011 | ATOM 943 CA GLU 122 2.053 30.759 -16.682 1.00517.51 C 1012 | ATOM 944 CB GLU 122 3.393 31.015 -17.390 1.00517.51 C 1013 | ATOM 945 CG GLU 122 3.996 32.386 -17.082 1.00517.51 C 1014 | ATOM 946 CD GLU 122 3.297 33.412 -17.963 1.00517.51 C 1015 | ATOM 947 OE1 GLU 122 2.566 32.988 -18.898 1.00517.51 O 1016 | ATOM 948 OE2 GLU 122 3.490 34.632 -17.718 1.00517.51 O 1017 | ATOM 949 C GLU 122 1.090 30.022 -17.487 1.00517.51 C 1018 | ATOM 950 O GLU 122 0.559 30.545 -18.440 1.00517.51 O 1019 | ATOM 951 N SER 123 0.813 28.797 -17.101 1.00401.98 N 1020 | ATOM 952 CA SER 123 0.625 27.999 -18.244 1.00401.98 C 1021 | ATOM 953 CB SER 123 -0.638 28.193 -19.141 1.00401.98 C 1022 | ATOM 954 OG SER 123 -0.446 29.061 -20.249 1.00401.98 O 1023 | ATOM 955 C SER 123 1.970 28.281 -18.930 1.00401.98 C 1024 | ATOM 956 O SER 123 2.072 28.551 -20.125 1.00401.98 O 1025 | ATOM 957 N VAL 124 3.046 28.326 -18.066 1.00303.40 N 1026 | ATOM 958 CA VAL 124 4.461 28.420 -18.245 1.00303.40 C 1027 | ATOM 959 CB VAL 124 5.267 28.799 -17.036 1.00303.40 C 1028 | ATOM 960 CG1 VAL 124 4.885 27.873 -15.892 1.00303.40 C 1029 | ATOM 961 CG2 VAL 124 6.760 28.756 -17.397 1.00303.40 C 1030 | ATOM 962 C VAL 124 4.657 27.020 -18.530 1.00303.40 C 1031 | ATOM 963 O VAL 124 5.649 26.579 -19.097 1.00303.40 O 1032 | ATOM 964 N ILE 125 3.652 26.284 -18.030 1.00316.91 N 1033 | ATOM 965 CA ILE 125 3.568 24.960 -18.467 1.00316.91 C 1034 | ATOM 966 CB ILE 125 2.388 24.147 -17.961 1.00316.91 C 1035 | ATOM 967 CG1 ILE 125 2.551 22.646 -18.260 1.00316.91 C 1036 | ATOM 968 CG2 ILE 125 1.058 24.760 -18.424 1.00316.91 C 1037 | ATOM 969 CD1 ILE 125 2.686 22.285 -19.735 1.00316.91 C 1038 | ATOM 970 C ILE 125 3.398 25.112 -19.949 1.00316.91 C 1039 | ATOM 971 O ILE 125 4.089 24.439 -20.684 1.00316.91 O 1040 | ATOM 972 N GLU 126 2.527 26.003 -20.460 1.00202.00 N 1041 | ATOM 973 CA GLU 126 2.311 26.106 -21.882 1.00202.00 C 1042 | ATOM 974 CB GLU 126 1.166 27.066 -22.241 1.00202.00 C 1043 | ATOM 975 CG GLU 126 0.916 27.193 -23.742 1.00202.00 C 1044 | ATOM 976 CD GLU 126 -0.280 28.113 -23.931 1.00202.00 C 1045 | ATOM 977 OE1 GLU 126 -1.388 27.743 -23.458 1.00202.00 O 1046 | ATOM 978 OE2 GLU 126 -0.105 29.199 -24.547 1.00202.00 O 1047 | ATOM 979 C GLU 126 3.538 26.589 -22.575 1.00202.00 C 1048 | ATOM 980 O GLU 126 3.913 26.084 -23.639 1.00202.00 O 1049 | ATOM 981 N ARG 127 4.182 27.601 -21.970 1.00205.80 N 1050 | ATOM 982 CA ARG 127 5.337 28.196 -22.554 1.00205.80 C 1051 | ATOM 983 CB ARG 127 5.813 29.456 -21.808 1.00205.80 C 1052 | ATOM 984 CG ARG 127 4.750 30.561 -21.812 1.00205.80 C 1053 | ATOM 985 CD ARG 127 5.255 31.955 -21.429 1.00205.80 C 1054 | ATOM 986 NE ARG 127 5.380 32.743 -22.689 1.00205.80 N 1055 | ATOM 987 CZ ARG 127 6.599 32.915 -23.280 1.00205.80 C 1056 | ATOM 988 NH1 ARG 127 7.724 32.433 -22.677 1.00205.80 N 1057 | ATOM 989 NH2 ARG 127 6.690 33.576 -24.470 1.00205.80 N 1058 | ATOM 990 C ARG 127 6.440 27.197 -22.599 1.00205.80 C 1059 | ATOM 991 O ARG 127 7.178 27.156 -23.582 1.00205.80 O 1060 | ATOM 992 N LEU 128 6.586 26.377 -21.532 1.00344.25 N 1061 | ATOM 993 CA LEU 128 7.669 25.421 -21.487 1.00344.25 C 1062 | ATOM 994 CB LEU 128 7.848 24.713 -20.113 1.00344.25 C 1063 | ATOM 995 CG LEU 128 7.599 23.186 -19.987 1.00344.25 C 1064 | ATOM 996 CD1 LEU 128 6.169 22.737 -20.280 1.00344.25 C 1065 | ATOM 997 CD2 LEU 128 8.628 22.384 -20.786 1.00344.25 C 1066 | ATOM 998 C LEU 128 7.455 24.411 -22.568 1.00344.25 C 1067 | ATOM 999 O LEU 128 8.401 23.951 -23.210 1.00344.25 O 1068 | ATOM 1000 N ALA 129 6.189 24.021 -22.794 1.00238.10 N 1069 | ATOM 1001 CA ALA 129 5.968 23.018 -23.806 1.00238.10 C 1070 | ATOM 1002 CB ALA 129 4.490 22.607 -23.923 1.00238.10 C 1071 | ATOM 1003 C ALA 129 6.399 23.551 -25.139 1.00238.10 C 1072 | ATOM 1004 O ALA 129 7.057 22.841 -25.914 1.00238.10 O 1073 | ATOM 1005 N HIS 130 6.070 24.839 -25.417 1.00251.96 N 1074 | ATOM 1006 CA HIS 130 6.365 25.324 -26.741 1.00251.96 C 1075 | ATOM 1007 ND1 HIS 130 6.955 27.479 -29.194 1.00251.96 N 1076 | ATOM 1008 CG HIS 130 5.863 27.090 -28.451 1.00251.96 C 1077 | ATOM 1009 CB HIS 130 5.905 26.769 -26.987 1.00251.96 C 1078 | ATOM 1010 NE2 HIS 130 5.226 27.407 -30.592 1.00251.96 N 1079 | ATOM 1011 CD2 HIS 130 4.815 27.052 -29.319 1.00251.96 C 1080 | ATOM 1012 CE1 HIS 130 6.518 27.655 -30.467 1.00251.96 C 1081 | ATOM 1013 C HIS 130 7.876 25.260 -26.959 1.00251.96 C 1082 | ATOM 1014 O HIS 130 8.405 24.692 -27.929 1.00251.96 O 1083 | ATOM 1015 N THR 131 8.609 25.719 -25.932 1.00441.98 N 1084 | ATOM 1016 CA THR 131 10.037 25.925 -25.934 1.00441.98 C 1085 | ATOM 1017 CB THR 131 10.517 26.578 -24.676 1.00441.98 C 1086 | ATOM 1018 OG1 THR 131 10.259 25.736 -23.563 1.00441.98 O 1087 | ATOM 1019 CG2 THR 131 9.780 27.917 -24.507 1.00441.98 C 1088 | ATOM 1020 C THR 131 10.787 24.644 -26.048 1.00441.98 C 1089 | ATOM 1021 O THR 131 11.996 24.697 -26.097 1.00441.98 O 1090 | ATOM 1022 N THR 132 10.178 23.514 -26.402 1.00437.70 N 1091 | ATOM 1023 CA THR 132 10.493 22.114 -26.213 1.00437.70 C 1092 | ATOM 1024 CB THR 132 9.673 21.258 -27.148 1.00437.70 C 1093 | ATOM 1025 OG1 THR 132 9.608 19.908 -26.711 1.00437.70 O 1094 | ATOM 1026 CG2 THR 132 10.304 21.334 -28.549 1.00437.70 C 1095 | ATOM 1027 C THR 132 11.907 21.721 -26.346 1.00437.70 C 1096 | ATOM 1028 O THR 132 12.037 20.537 -26.191 1.00437.70 O 1097 | ATOM 1029 N SER 133 12.912 22.436 -26.892 1.00214.97 N 1098 | ATOM 1030 CA SER 133 14.238 21.996 -26.482 1.00214.97 C 1099 | ATOM 1031 CB SER 133 15.374 22.841 -27.081 1.00214.97 C 1100 | ATOM 1032 OG SER 133 15.272 24.182 -26.623 1.00214.97 O 1101 | ATOM 1033 C SER 133 14.343 22.098 -24.953 1.00214.97 C 1102 | ATOM 1034 O SER 133 13.658 22.903 -24.321 1.00214.97 O 1103 | ATOM 1035 N VAL 134 15.217 21.266 -24.319 1.00284.12 N 1104 | ATOM 1036 CA VAL 134 15.376 21.106 -22.882 1.00284.12 C 1105 | ATOM 1037 CB VAL 134 16.329 19.995 -22.562 1.00284.12 C 1106 | ATOM 1038 CG1 VAL 134 16.490 19.912 -21.038 1.00284.12 C 1107 | ATOM 1039 CG2 VAL 134 15.807 18.699 -23.206 1.00284.12 C 1108 | ATOM 1040 C VAL 134 15.888 22.333 -22.198 1.00284.12 C 1109 | ATOM 1041 O VAL 134 15.421 22.698 -21.117 1.00284.12 O 1110 | ATOM 1042 N ASP 135 16.874 23.004 -22.808 1.00185.18 N 1111 | ATOM 1043 CA ASP 135 17.442 24.152 -22.185 1.00185.18 C 1112 | ATOM 1044 CB ASP 135 18.533 24.817 -23.039 1.00185.18 C 1113 | ATOM 1045 CG ASP 135 19.272 25.809 -22.154 1.00185.18 C 1114 | ATOM 1046 OD1 ASP 135 18.875 25.947 -20.966 1.00185.18 O 1115 | ATOM 1047 OD2 ASP 135 20.240 26.444 -22.652 1.00185.18 O 1116 | ATOM 1048 C ASP 135 16.340 25.126 -22.004 1.00185.18 C 1117 | ATOM 1049 O ASP 135 16.329 25.862 -21.030 1.00185.18 O 1118 | ATOM 1050 N GLU 136 15.385 25.158 -22.944 1.00191.89 N 1119 | ATOM 1051 CA GLU 136 14.269 26.060 -22.893 1.00191.89 C 1120 | ATOM 1052 CB GLU 136 13.413 26.029 -24.167 1.00191.89 C 1121 | ATOM 1053 CG GLU 136 14.174 26.478 -25.416 1.00191.89 C 1122 | ATOM 1054 CD GLU 136 14.714 27.880 -25.173 1.00191.89 C 1123 | ATOM 1055 OE1 GLU 136 13.966 28.715 -24.598 1.00191.89 O 1124 | ATOM 1056 OE2 GLU 136 15.884 28.132 -25.567 1.00191.89 O 1125 | ATOM 1057 C GLU 136 13.371 25.764 -21.724 1.00191.89 C 1126 | ATOM 1058 O GLU 136 12.827 26.687 -21.131 1.00191.89 O 1127 | ATOM 1059 N VAL 137 13.139 24.490 -21.356 1.00380.43 N 1128 | ATOM 1060 CA VAL 137 12.231 24.257 -20.267 1.00380.43 C 1129 | ATOM 1061 CB VAL 137 11.995 22.777 -20.043 1.00380.43 C 1130 | ATOM 1062 CG1 VAL 137 11.496 22.201 -21.379 1.00380.43 C 1131 | ATOM 1063 CG2 VAL 137 13.260 22.051 -19.550 1.00380.43 C 1132 | ATOM 1064 C VAL 137 12.842 24.901 -19.059 1.00380.43 C 1133 | ATOM 1065 O VAL 137 12.237 25.718 -18.370 1.00380.43 O 1134 | ATOM 1066 N LEU 138 14.124 24.619 -18.834 1.00229.93 N 1135 | ATOM 1067 CA LEU 138 14.815 25.101 -17.697 1.00229.93 C 1136 | ATOM 1068 CB LEU 138 16.228 24.480 -17.599 1.00229.93 C 1137 | ATOM 1069 CG LEU 138 17.072 24.766 -16.330 1.00229.93 C 1138 | ATOM 1070 CD1 LEU 138 18.422 24.040 -16.425 1.00229.93 C 1139 | ATOM 1071 CD2 LEU 138 17.278 26.261 -16.033 1.00229.93 C 1140 | ATOM 1072 C LEU 138 14.937 26.552 -17.769 1.00229.93 C 1141 | ATOM 1073 O LEU 138 14.786 27.277 -16.789 1.00229.93 O 1142 | ATOM 1074 N GLU 139 15.248 26.983 -18.977 1.00187.61 N 1143 | ATOM 1075 CA GLU 139 15.529 28.323 -19.248 1.00187.61 C 1144 | ATOM 1076 CB GLU 139 15.914 28.643 -20.702 1.00187.61 C 1145 | ATOM 1077 CG GLU 139 17.374 28.388 -21.079 1.00187.61 C 1146 | ATOM 1078 CD GLU 139 17.514 28.786 -22.542 1.00187.61 C 1147 | ATOM 1079 OE1 GLU 139 16.985 29.868 -22.909 1.00187.61 O 1148 | ATOM 1080 OE2 GLU 139 18.140 28.015 -23.317 1.00187.61 O 1149 | ATOM 1081 C GLU 139 14.311 29.100 -19.001 1.00187.61 C 1150 | ATOM 1082 O GLU 139 14.455 30.161 -18.437 1.00187.61 O 1151 | ATOM 1083 N LEU 140 13.117 28.618 -19.414 1.00288.45 N 1152 | ATOM 1084 CA LEU 140 11.862 29.294 -19.287 1.00288.45 C 1153 | ATOM 1085 CB LEU 140 10.688 28.624 -20.026 1.00288.45 C 1154 | ATOM 1086 CG LEU 140 10.537 29.077 -21.497 1.00288.45 C 1155 | ATOM 1087 CD1 LEU 140 9.983 30.510 -21.562 1.00288.45 C 1156 | ATOM 1088 CD2 LEU 140 11.842 28.950 -22.298 1.00288.45 C 1157 | ATOM 1089 C LEU 140 11.528 29.445 -17.857 1.00288.45 C 1158 | ATOM 1090 O LEU 140 11.066 30.512 -17.451 1.00288.45 O 1159 | ATOM 1091 N LEU 141 11.743 28.393 -17.040 1.00321.48 N 1160 | ATOM 1092 CA LEU 141 11.275 28.653 -15.731 1.00321.48 C 1161 | ATOM 1093 CB LEU 141 11.115 27.467 -14.777 1.00321.48 C 1162 | ATOM 1094 CG LEU 141 9.984 27.753 -13.753 1.00321.48 C 1163 | ATOM 1095 CD1 LEU 141 10.191 29.006 -12.895 1.00321.48 C 1164 | ATOM 1096 CD2 LEU 141 8.628 27.829 -14.472 1.00321.48 C 1165 | ATOM 1097 C LEU 141 12.126 29.706 -15.083 1.00321.48 C 1166 | ATOM 1098 O LEU 141 11.633 30.657 -14.472 1.00321.48 O 1167 | ATOM 1099 N ALA 142 13.446 29.599 -15.295 1.00195.38 N 1168 | ATOM 1100 CA ALA 142 14.379 30.501 -14.675 1.00195.38 C 1169 | ATOM 1101 CB ALA 142 15.841 30.159 -15.009 1.00195.38 C 1170 | ATOM 1102 C ALA 142 14.140 31.932 -15.116 1.00195.38 C 1171 | ATOM 1103 O ALA 142 14.335 32.797 -14.277 1.00195.38 O 1172 | ATOM 1104 N GLY 143 13.802 32.211 -16.413 1.00278.75 N 1173 | ATOM 1105 CA GLY 143 13.536 33.478 -17.132 1.00278.75 C 1174 | ATOM 1106 C GLY 143 12.331 34.122 -16.676 1.00278.75 C 1175 | ATOM 1107 O GLY 143 12.167 35.335 -16.805 1.00278.75 O 1176 | ATOM 1108 N ARG 144 11.423 33.275 -16.176 1.00375.90 N 1177 | ATOM 1109 CA ARG 144 10.298 33.851 -15.522 1.00375.90 C 1178 | ATOM 1110 CB ARG 144 9.415 32.823 -14.799 1.00375.90 C 1179 | ATOM 1111 CG ARG 144 8.031 33.376 -14.449 1.00375.90 C 1180 | ATOM 1112 CD ARG 144 8.056 34.659 -13.615 1.00375.90 C 1181 | ATOM 1113 NE ARG 144 6.660 35.181 -13.565 1.00375.90 N 1182 | ATOM 1114 CZ ARG 144 6.208 36.003 -14.557 1.00375.90 C 1183 | ATOM 1115 NH1 ARG 144 7.041 36.347 -15.583 1.00375.90 N 1184 | ATOM 1116 NH2 ARG 144 4.929 36.477 -14.527 1.00375.90 N 1185 | ATOM 1117 C ARG 144 10.986 34.664 -14.504 1.00375.90 C 1186 | ATOM 1118 O ARG 144 10.505 35.750 -14.215 1.00375.90 O 1187 | ATOM 1119 N LYS 145 12.115 34.154 -13.953 1.00336.71 N 1188 | ATOM 1120 CA LYS 145 13.000 35.093 -13.347 1.00336.71 C 1189 | ATOM 1121 CB LYS 145 13.908 34.525 -12.233 1.00336.71 C 1190 | ATOM 1122 CG LYS 145 14.847 35.552 -11.597 1.00336.71 C 1191 | ATOM 1123 CD LYS 145 14.125 36.621 -10.778 1.00336.71 C 1192 | ATOM 1124 CE LYS 145 15.074 37.513 -9.976 1.00336.71 C 1193 | ATOM 1125 NZ LYS 145 15.857 38.372 -10.891 1.00336.71 N 1194 | ATOM 1126 C LYS 145 13.856 35.786 -14.419 1.00336.71 C 1195 | ATOM 1127 O LYS 145 14.571 35.116 -15.215 1.00336.71 O 1196 | ATOM 1128 OXT LYS 145 13.782 37.044 -14.453 1.00336.71 O 1197 | TER 1129 LYS 145 1198 | END 1199 | -------------------------------------------------------------------------------- /tmscoring/tests/test.py: -------------------------------------------------------------------------------- 1 | from __future__ import division 2 | 3 | import subprocess 4 | import tmscoring 5 | import numpy as np 6 | from numpy.testing import assert_almost_equal, TestCase 7 | from nose.exc import SkipTest 8 | from shutil import which 9 | 10 | 11 | class TestAligningBase(TestCase): 12 | def test_matrix(self): 13 | align_object = tmscoring.Aligning('pdb1.pdb', 'pdb2.pdb') 14 | np.random.seed(124) 15 | for _ in range(100): 16 | theta, phi, psi = 2 * np.pi * np.random.random(3) 17 | dx, dy, dz = 10 * np.random.random(3) 18 | 19 | matrix = align_object.get_matrix(theta, phi, psi, dx, dy, dz) 20 | rotation = matrix[:3, :3] 21 | assert_almost_equal(1, np.linalg.det(rotation), 6) 22 | assert_almost_equal(1, np.linalg.det(matrix), 6) 23 | 24 | def test_tm_valuex(self): 25 | align_object = tmscoring.Aligning('pdb1.pdb', 'pdb2.pdb') 26 | np.random.seed(124) 27 | for _ in range(100): 28 | theta, phi, psi = 2 * np.pi * np.random.random(3) 29 | dx, dy, dz = 10 * np.random.random(3) 30 | 31 | tm = align_object._tm(theta, phi, psi, dx, dy, dz) 32 | 33 | assert np.all(0 <= -tm / align_object.N) 34 | 35 | def test_load_data_alignment(self): 36 | align_object = tmscoring.Aligning('pdb1.pdb', 'pdb2.pdb', mode='align') 37 | assert align_object.coord1.shape[0] == 4 38 | assert align_object.coord2.shape[0] == 4 39 | assert align_object.coord1.shape == align_object.coord2.shape 40 | 41 | def test_load_data_index(self): 42 | align_object = tmscoring.Aligning('pdb1.pdb', 'pdb2.pdb', mode='index') 43 | assert align_object.coord1.shape[0] == 4 44 | assert align_object.coord2.shape[0] == 4 45 | assert align_object.coord1.shape == align_object.coord2.shape 46 | 47 | def test_identity(): 48 | sc = tmscoring.TMscoring('pdb1.pdb', 'pdb1.pdb') 49 | assert sc.tmscore(0, 0, 0, 0, 0, 0) == 1 50 | 51 | sc = tmscoring.RMSDscoring('pdb1.pdb', 'pdb1.pdb') 52 | assert sc.rmsd(0, 0, 0, 0, 0, 0) == 0.0 53 | 54 | 55 | def test_tm_output(): 56 | if which("TMscore") is None: 57 | raise SkipTest('TMscore is not installed in the system.') 58 | 59 | pdb1, pdb2 = 'pdb1.pdb', 'pdb2.pdb' 60 | sc = tmscoring.TMscoring(pdb1, pdb2) 61 | _, tm, rmsd = sc.optimise() 62 | 63 | p = subprocess.Popen('TMscore {} {} | grep TM-score | grep d0'.format(pdb1, pdb2), stdout=subprocess.PIPE, shell=True) 64 | ref_tm = float(p.communicate()[0].decode('utf-8').split('=')[1].split('(')[0]) 65 | assert_almost_equal(ref_tm, tm, decimal=2) 66 | 67 | p = subprocess.Popen('TMscore {} {} | grep RMSD | grep common'.format(pdb1, pdb2), 68 | stdout=subprocess.PIPE, shell=True) 69 | ref_rmsd = float(p.communicate()[0].decode('utf-8').split('=')[1]) 70 | assert abs(ref_rmsd - rmsd) < 0.1 71 | 72 | def test_repeated(): 73 | pdb1, pdb2 = 'pdbrep_1.pdb', 'pdbrep_2.pdb' 74 | sc = tmscoring.TMscoring(pdb1, pdb2) 75 | _, tm, rmsd = sc.optimise() 76 | 77 | assert_almost_equal(tm, 0.27426501120343644) 78 | assert_almost_equal(rmsd, 15.940038528551929) 79 | -------------------------------------------------------------------------------- /tmscoring/tmscore.py: -------------------------------------------------------------------------------- 1 | from __future__ import division 2 | 3 | import math 4 | 5 | import numpy as np 6 | 7 | import iminuit 8 | 9 | from Bio import PDB 10 | from Bio import pairwise2 11 | 12 | DTYPE = np.float64 13 | 14 | 15 | class Aligning(object): 16 | def __init__(self, pdb_1, pdb_2, mode='index', chain_1='A', chain_2='A', d0s=5.): 17 | """ 18 | pdb_1, pdb_2 are the file names for the PDB files. 19 | Chain 20 | 21 | """ 22 | self.pdb1 = pdb_1 23 | self.pdb2 = pdb_2 24 | 25 | self.chain_1 = chain_1 26 | self.chain_2 = chain_2 27 | 28 | if mode == 'align': 29 | self._load_data_alignment(chain_1, chain_2) 30 | elif mode == 'index': 31 | self._load_data_index(chain_1, chain_2) 32 | else: 33 | raise ValueError('Unrecognised mode {}'.format(mode)) 34 | 35 | # Estimate d0 as TMscore does. 36 | d0 = 1.24 * (self.N - 15) ** (1.0 / 3.0) - 1.8 37 | self.d02 = d0 ** 2 38 | self.d0s2 = d0s ** 2 39 | 40 | self._values = dict(dx=0, dy=0, dz=0, theta=0, phi=0, psi=0) 41 | 42 | def __call__(self, theta, phi, psi, dx, dy, dz): 43 | raise NotImplementedError('This method should be overriden by subclasses') 44 | 45 | def get_default_values(self): 46 | """ 47 | Make a crude estimation of the alignment using the center of mass 48 | and general C->N orientation. 49 | """ 50 | out = dict(dx=0, dy=0, dz=0, theta=0, phi=0, psi=0) 51 | dx, dy, dz, _ = np.mean(self.coord1 - self.coord2, axis=1) 52 | out['dx'] = dx 53 | out['dy'] = dy 54 | out['dz'] = dz 55 | 56 | # C->N vector 57 | vec1 = self.coord1[:-1, 1] - self.coord1[:-1, -1] 58 | vec2 = self.coord2[:-1, 1] - self.coord2[:-1, -1] 59 | vec1 /= np.linalg.norm(vec1) 60 | vec2 /= np.linalg.norm(vec2) 61 | 62 | # Find the rotation matrix that converts vec1 to vec2: 63 | # http://math.stackexchange.com/questions/180418/#476311 64 | v = np.cross(vec1, vec2) 65 | s = np.linalg.norm(v) + np.finfo(DTYPE).eps 66 | 67 | c = vec1.dot(vec2) 68 | vx = np.array([[0, -v[2], v[1]], 69 | [v[2], 0, -v[0]], 70 | [-v[1], v[0], 0]], dtype=DTYPE) 71 | rotation_matrix = np.eye(3) + vx + vx.dot(vx) * (1 - c) / (s * s) 72 | 73 | # Recover the angles from the matrix as seen here: 74 | # http://nghiaho.com/?page_id=846 75 | out['theta'] = math.atan2(rotation_matrix[2, 1], rotation_matrix[2, 2]) 76 | out['phi'] = math.atan2(-rotation_matrix[2, 0], 77 | math.hypot(rotation_matrix[2, 1], 78 | rotation_matrix[2, 2])) 79 | out['psi'] = math.atan2(rotation_matrix[1, 0], rotation_matrix[0, 0]) 80 | 81 | return out 82 | 83 | @staticmethod 84 | def get_matrix(theta, phi, psi, dx, dy, dz, 85 | matrix=np.zeros((4, 4), dtype=DTYPE), 86 | angles=np.zeros(3, dtype=DTYPE)): 87 | """ 88 | Build the rotation-translation matrix. 89 | 90 | It has the form: 91 | 92 | [ | dx ] 93 | [ R | dy ] 94 | [ | dz ] 95 | [ 0 0 0 | 1 ] 96 | """ 97 | # NB!: matrix and angles by default are being overwritten on each call 98 | # thus, only created once at compile time. 99 | 100 | angles[0] = theta 101 | angles[1] = phi 102 | angles[2] = psi 103 | 104 | cx, cy, cz = np.cos(angles) 105 | sx, sy, sz = np.sin(angles) 106 | 107 | rotation = matrix[:3, :3] 108 | rotation.flat = (cx * cz - sx * cy * sz, 109 | cx * sz + sx * cy * cz, sx * sy, 110 | -sx * cz - cx * cy * sz, 111 | -sx * sz + cx * cy * cz, cx * sy, 112 | sy * sz, 113 | -sy * cz, cy) 114 | 115 | # Translation component 116 | matrix[:3, 3] = dx, dy, dz 117 | matrix[3, 3] = 1. 118 | return matrix 119 | 120 | def optimise(self, restart=True): 121 | if restart: 122 | default = self.get_default_values() 123 | else: 124 | default = self.get_current_values() 125 | 126 | m = iminuit.Minuit(self, error_theta=0.1, error_phi=0.1, error_psi=0.1, 127 | error_dx=1, error_dy=1, error_dz=1, print_level=0, pedantic=False, 128 | errordef=self.errordef(), 129 | **default) 130 | m.migrad() 131 | 132 | _values = m.values 133 | self._values = _values 134 | return _values, self.tmscore(**_values), self.rmsd(**_values) 135 | 136 | def get_current_values(self): 137 | return self._values 138 | 139 | def _tm(self, theta, phi, psi, dx, dy, dz): 140 | """ 141 | Compute the minimisation target, not normalised. 142 | """ 143 | matrix = self.get_matrix(theta, phi, psi, dx, dy, dz) 144 | coord = matrix.dot(self.coord2) 145 | dist = coord - self.coord1 146 | 147 | d_i2 = (dist * dist).sum(axis=0) 148 | 149 | tm = -(1 / (1 + (d_i2 / self.d02))) 150 | 151 | return tm 152 | 153 | def _s(self, theta, phi, psi, dx, dy, dz): 154 | """ 155 | Compute the minimisation target, not normalised. 156 | """ 157 | matrix = self.get_matrix(theta, phi, psi, dx, dy, dz) 158 | coord = matrix.dot(self.coord2) 159 | dist = coord - self.coord1 160 | 161 | d_i2 = (dist * dist).sum(axis=0) 162 | 163 | tm = -(1 / (1 + (d_i2 / self.d0s2))) 164 | 165 | return tm 166 | 167 | def _rmsd(self, theta, phi, psi, dx, dy, dz): 168 | matrix = self.get_matrix(theta, phi, psi, dx, dy, dz) 169 | coord = matrix.dot(self.coord2) 170 | dist = coord - self.coord1 171 | return (dist * dist) 172 | 173 | def tmscore(self, theta, phi, psi, dx, dy, dz): 174 | return -np.mean(self._tm(theta, phi, psi, dx, dy, dz)) 175 | 176 | def tmscore_samples(self, theta, phi, psi, dx, dy, dz): 177 | return -self._tm(theta, phi, psi, dx, dy, dz) 178 | 179 | def sscore(self, theta, phi, psi, dx, dy, dz): 180 | return -np.mean(self._s(theta, phi, psi, dx, dy, dz)) 181 | 182 | def sscore_samples(self, theta, phi, psi, dx, dy, dz): 183 | return -self._s(theta, phi, psi, dx, dy, dz) 184 | 185 | def rmsd(self, theta, phi, psi, dx, dy, dz): 186 | return np.sqrt(np.mean(self._rmsd(theta, phi, psi, dx, dy, dz))) 187 | 188 | def write(self, outputfile='out.pdb', appended=False): 189 | """ 190 | Save the second PDB file aligned to the first. 191 | 192 | If appended is True, both are saved as different chains. 193 | """ 194 | # FIXME some cases don't work. 195 | matrix = self.get_matrix(**self.get_current_values()) 196 | 197 | out = open(outputfile, 'w') 198 | atomid = 1 199 | if appended: 200 | for line in open(self.pdb1): 201 | if not line.startswith('ATOM') or (line[21] != self.chain_1 and line[21] != ' '): 202 | continue 203 | out.write(line[:7]) 204 | out.write('{: >4}'.format(atomid)) 205 | atomid += 1 206 | out.write(line[11:21]) 207 | out.write('A') 208 | out.write(line[22:]) 209 | 210 | for line in open(self.pdb2): 211 | if not line.startswith('ATOM') or (line[21] != self.chain_2 and line[21] != ' '): 212 | continue 213 | 214 | x = float(line[32:38]) 215 | y = float(line[39:46]) 216 | z = float(line[48:54]) 217 | vec = np.array([x, y, z, 1]) 218 | x, y, z, _ = matrix.dot(vec) 219 | 220 | out.write(line[:7]) 221 | out.write('{: >4}'.format(atomid)) 222 | atomid += 1 223 | out.write(line[11:21]) 224 | out.write('B') 225 | out.write(line[22:30]) 226 | out.write('{:>8.3f}{:>8.3f}{:>8.3f}'.format(x, y, z)) 227 | out.write(line[54:]) 228 | 229 | out.close() 230 | 231 | def _load_data_alignment(self, chain1, chain2): 232 | """ 233 | Extract the sequences from the PDB file, perform the alignment, 234 | and load the coordinates of the CA of the common residues. 235 | """ 236 | parser = PDB.PDBParser(QUIET=True) 237 | ppb = PDB.PPBuilder() 238 | 239 | structure1 = parser.get_structure(chain1, self.pdb1) 240 | structure2 = parser.get_structure(chain2, self.pdb2) 241 | 242 | seq1 = str(ppb.build_peptides(structure1)[0].get_sequence()) 243 | seq2 = str(ppb.build_peptides(structure2)[0].get_sequence()) 244 | 245 | # Alignment parameters taken from PconsFold renumbering script. 246 | align = pairwise2.align.globalms(seq1, seq2, 2, -1, -0.5, -0.1)[0] 247 | indexes = set(i for i, (s1, s2) in enumerate(zip(align[0], align[1])) 248 | if s1 != '-' and s2 != '-') 249 | coord1 = np.hstack([np.concatenate((r['CA'].get_coord(), (1,)))[:, None] 250 | for i, r in enumerate(structure1.get_residues()) 251 | if i in indexes and 'CA' in r]).astype(DTYPE, 252 | copy=False) 253 | coord2 = np.hstack([np.concatenate((r['CA'].get_coord(), (1,)))[:, None] 254 | for i, r in enumerate(structure2.get_residues()) 255 | if i in indexes and 'CA' in r]).astype(DTYPE, 256 | copy=False) 257 | 258 | self.coord1 = coord1 259 | self.coord2 = coord2 260 | self.N = len(seq1) 261 | 262 | def _load_data_index(self, chain1, chain2): 263 | """ 264 | Load the coordinates of the CA of the common residues. 265 | """ 266 | parser = PDB.PDBParser(QUIET=True) 267 | 268 | structure1 = parser.get_structure(chain1, self.pdb1) 269 | structure2 = parser.get_structure(chain2, self.pdb2) 270 | 271 | residues1 = list(structure1.get_residues()) 272 | residues2 = list(structure2.get_residues()) 273 | 274 | indexes1 = set(r.id[1] for r in residues1) 275 | indexes2 = set(r.id[1] for r in residues2) 276 | 277 | indexes = indexes1.intersection(indexes2) 278 | self.indexes = indexes.copy() 279 | self.N = len(indexes) 280 | 281 | coord1 = [] 282 | indexes1 = indexes.copy() 283 | for r in residues1: 284 | if r.id[1] in indexes1 and 'CA' in r: 285 | coord1.append(np.concatenate((r['CA'].get_coord(), (1,)))[:, None]) 286 | # Remove from index to avoid repeated residues 287 | indexes1.remove(r.id[1]) 288 | coord1 = np.hstack(coord1).astype(DTYPE, copy=False) 289 | 290 | coord2 = [] 291 | for r in residues2: 292 | if r.id[1] in indexes and 'CA' in r: 293 | coord2.append(np.concatenate((r['CA'].get_coord(), (1,)))[:, None]) 294 | indexes.remove(r.id[1]) 295 | coord2 = np.hstack(coord2).astype(DTYPE, copy=False) 296 | 297 | self.coord1 = coord1 298 | self.coord2 = coord2 299 | 300 | 301 | class TMscoring(Aligning): 302 | """ 303 | Use this if you want to minimise for TM score 304 | """ 305 | 306 | def __call__(self, theta, phi, psi, dx, dy, dz): 307 | return self._tm(theta, phi, psi, dx, dy, dz).sum() 308 | 309 | @staticmethod 310 | def errordef(): 311 | return 0.01 312 | 313 | 314 | class Sscoring(Aligning): 315 | """ 316 | Use this if you want to minimise for S score 317 | """ 318 | 319 | def __call__(self, theta, phi, psi, dx, dy, dz): 320 | return self._s(theta, phi, psi, dx, dy, dz).sum() 321 | 322 | @staticmethod 323 | def errordef(): 324 | return 0.01 325 | 326 | 327 | class RMSDscoring(Aligning): 328 | """ 329 | Use this if you want to minimise for RMSD. 330 | """ 331 | 332 | def __call__(self, theta, phi, psi, dx, dy, dz): 333 | return self._rmsd(theta, phi, psi, dx, dy, dz).sum() 334 | 335 | @staticmethod 336 | def errordef(): 337 | return 0.05 338 | 339 | 340 | def get_tm(pdb1, pdb2): 341 | tm_sc = TMscoring(pdb1, pdb2) 342 | return tm_sc.optimise()[1] 343 | 344 | 345 | def get_rmsd(pdb1, pdb2): 346 | rmsd_sc = RMSDscoring(pdb1, pdb2) 347 | return rmsd_sc.optimise()[2] 348 | --------------------------------------------------------------------------------