#!/usr/bin/env python """Tests the Entity data structure and hierarchy. This is tricky to keep independent from the PDBParser. Tests entity.py. """ from copy import deepcopy, copy import cPickle try: from cogent.util.unit_test import TestCase, main from cogent.core.entity import Atom from cogent.parse.pdb import PDBParser except ImportError: from zenpdb.cogent.util.unit_test import TestCase, main from zenpdb.core.entity import Atom from zenpdb.cogent.parse.pdb import PDBParser __author__ = "Marcin Cieslik" __copyright__ = "Copyright 2009, The Cogent Project" __credits__ = ["Marcin Cieslik"] __license__ = "GPL" __version__ = "1.4.1" __maintainer__ = "Marcin Cieslik" __email__ = "mpc4p@virginia.edu" __status__ = "Development" class DummyFile(object): def __init__(self, some_string): self.some_string = some_string slist = self.some_string.split('\n') self.some_string_list = [i + '\n' for i in slist] def readlines(self): return self.some_string_list def close(self): pass test_file = """ ATOM 1 N ASP A 10 143.224 41.252 20.262 1.00 33.32 N ATOM 2 CA ASP A 10 143.865 39.983 20.718 1.00 33.75 C ATOM 3 C ASP A 10 143.660 38.778 19.790 1.00 32.25 C ATOM 4 O ASP A 10 144.253 37.736 20.022 1.00 37.02 O ATOM 5 CB ASP A 10 143.405 39.643 22.148 1.00 35.94 C ATOM 1 N ASP A 10A 143.224 41.252 20.262 1.00 33.32 N ATOM 2 CA ASP A 10A 143.865 39.983 20.718 1.00 33.75 C ATOM 3 C ASP A 10A 143.660 38.778 19.790 1.00 32.25 C ATOM 4 O ASP A 10A 144.253 37.736 20.022 1.00 37.02 O ATOM 5 CB ASP A 10A 143.405 39.643 22.148 1.00 35.94 C ATOM 6 N LYS A 11 142.780 38.905 18.793 1.00 32.19 N ATOM 7 CA LYS A 11 142.495 37.859 17.785 1.00 26.76 C ATOM 8 C LYS A 11 143.600 37.697 16.725 1.00 22.39 C ATOM 9 O LYS A 11 144.151 38.698 16.231 1.00 18.85 O ATOM 10 CB LYS A 11 141.249 38.245 16.966 1.00 28.02 C ATOM 11 CG LYS A 11 139.941 38.456 17.713 1.00 32.27 C ATOM 12 CD LYS A 11 138.765 38.699 16.745 1.00 34.99 C ATOM 13 CE LYS A 11 137.481 38.943 17.534 1.00 40.00 C ATOM 14 NZ LYS A 11 136.210 38.723 16.752 1.00 43.13 N ATOM 15 N PRO A 12 143.913 36.445 16.338 1.00 19.62 N ATOM 16 CA PRO A 12 144.939 36.256 15.304 1.00 15.56 C ATOM 17 C PRO A 12 144.367 36.883 14.027 1.00 14.16 C ATOM 18 O PRO A 12 143.174 36.739 13.743 1.00 13.12 O ATOM 19 CB PRO A 12 144.999 34.740 15.151 1.00 16.36 C ATOM 20 CG PRO A 12 144.721 34.276 16.535 1.00 18.42 C ATOM 21 CD PRO A 12 143.561 35.158 16.956 1.00 18.73 C ATOM 22 N VAL A 13 145.192 37.598 13.283 1.00 12.41 N ATOM 23 CA VAL A 13 144.717 38.227 12.076 1.00 13.30 C ATOM 24 C VAL A 13 145.859 38.454 11.090 1.00 14.05 C ATOM 25 O VAL A 13 147.026 38.654 11.472 1.00 12.10 O ATOM 26 CB VAL A 13 144.026 39.573 12.439 1.00 17.06 C ATOM 27 CG1 VAL A 13 145.024 40.511 13.176 1.00 19.48 C ATOM 28 CG2 VAL A 13 143.470 40.256 11.238 1.00 13.49 C ATOM 29 N ALA A 14 145.510 38.434 9.800 1.00 13.51 N ATOM 30 CA ALA A 14 146.461 38.682 8.731 1.00 10.53 C ATOM 31 C ALA A 14 145.780 39.225 7.506 1.00 8.76 C ATOM 32 O ALA A 14 144.642 38.862 7.208 1.00 7.01 O ATOM 33 CB ALA A 14 147.243 37.395 8.355 1.00 12.75 C ATOM 34 N HIS A 15 146.389 40.256 6.945 1.00 11.87 N ATOM 35 CA HIS A 15 145.956 40.816 5.673 1.00 10.59 C ATOM 36 C HIS A 15 147.262 41.122 4.955 1.00 12.24 C ATOM 37 O HIS A 15 147.978 42.069 5.283 1.00 10.64 O ATOM 38 CB HIS A 15 145.049 42.045 5.772 1.00 10.41 C ATOM 39 CG HIS A 15 144.611 42.572 4.429 1.00 8.60 C ATOM 40 ND1 HIS A 15 143.476 42.127 3.787 1.00 8.51 N ATOM 41 CD2 HIS A 15 145.152 43.508 3.612 1.00 8.05 C ATOM 42 CE1 HIS A 15 143.332 42.764 2.640 1.00 9.72 C ATOM 43 NE2 HIS A 15 144.340 43.608 2.508 1.00 9.91 N ATOM 44 N VAL A 16 147.608 40.240 4.037 1.00 11.98 N ATOM 45 CA VAL A 16 148.826 40.371 3.274 1.00 12.24 C ATOM 46 C VAL A 16 148.525 40.670 1.799 1.00 12.12 C ATOM 47 O VAL A 16 147.447 40.332 1.280 1.00 7.76 O ATOM 48 CB VAL A 16 149.758 39.126 3.505 1.00 10.30 C ATOM 49 CG1 VAL A 16 150.012 38.973 5.008 1.00 12.61 C ATOM 50 CG2 VAL A 16 149.132 37.810 2.973 1.00 11.85 C ATOM 51 N VAL A 17 149.459 41.366 1.160 1.00 12.95 N ATOM 52 CA VAL A 17 149.331 41.748 -0.237 1.00 13.09 C ATOM 53 C VAL A 17 150.446 41.190 -1.128 1.00 11.45 C ATOM 54 O VAL A 17 151.493 40.738 -0.654 1.00 13.18 O ATOM 55 CB VAL A 17 149.341 43.306 -0.382 1.00 13.98 C ATOM 56 CG1 VAL A 17 148.215 43.928 0.446 1.00 14.42 C ATOM 57 CG2 VAL A 17 150.683 43.863 0.050 1.00 15.72 C ATOM 58 N ALA A 18 150.185 41.181 -2.426 1.00 14.79 N ATOM 59 CA ALA A 18 151.175 40.742 -3.388 1.00 15.88 C ATOM 60 C ALA A 18 152.362 41.709 -3.283 1.00 15.79 C ATOM 61 O ALA A 18 152.204 42.931 -3.133 1.00 17.49 O ATOM 62 CB ALA A 18 150.574 40.779 -4.812 1.00 12.09 C ATOM 63 N ASN A 19 153.552 41.153 -3.385 1.00 17.64 N ATOM 64 CA ASN A 19 154.773 41.948 -3.338 1.00 20.04 C ATOM 65 C ASN A 19 155.024 42.328 -4.821 1.00 20.85 C ATOM 66 O ASN A 19 155.319 41.474 -5.636 1.00 21.96 O ATOM 67 CB ASN A 19 155.898 41.077 -2.738 1.00 20.94 C ATOM 68 CG ASN A 19 157.279 41.714 -2.844 1.00 25.71 C ATOM 69 OD1 ASN A 19 157.469 42.766 -3.478 1.00 23.72 O ATOM 70 ND2 ASN A 19 158.255 41.065 -2.235 1.00 26.30 N ATOM 71 N PRO A 20 154.883 43.610 -5.183 1.00 22.12 N ATOM 72 CA PRO A 20 155.100 44.040 -6.574 1.00 28.28 C ATOM 73 C PRO A 20 156.542 43.933 -7.135 1.00 31.58 C ATOM 74 O PRO A 20 156.775 44.203 -8.322 1.00 33.79 O ATOM 75 CB PRO A 20 154.555 45.474 -6.567 1.00 28.83 C ATOM 76 CG PRO A 20 154.906 45.946 -5.200 1.00 28.31 C ATOM 77 CD PRO A 20 154.548 44.759 -4.324 1.00 23.42 C ATOM 78 N GLN A 21 157.495 43.551 -6.281 1.00 33.56 N ATOM 79 CA GLN A 21 158.887 43.374 -6.686 1.00 35.60 C ATOM 80 C GLN A 21 159.118 41.910 -7.067 1.00 34.82 C ATOM 81 O GLN A 21 160.213 41.556 -7.509 1.00 37.51 O ATOM 82 CB GLN A 21 159.874 43.764 -5.564 1.00 39.05 C ATOM 83 CG GLN A 21 159.747 45.192 -5.013 1.00 44.97 C ATOM 84 CD GLN A 21 160.081 46.289 -6.035 1.00 50.39 C ATOM 85 OE1 GLN A 21 159.534 46.329 -7.148 1.00 53.45 O ATOM 86 NE2 GLN A 21 160.967 47.201 -5.645 1.00 50.90 N ATOM 87 N ALA A 22 158.136 41.050 -6.807 1.00 31.14 N ATOM 88 CA ALA A 22 158.255 39.647 -7.170 1.00 28.99 C ATOM 89 C ALA A 22 157.710 39.539 -8.585 1.00 31.71 C ATOM 90 O ALA A 22 156.514 39.725 -8.826 1.00 34.93 O ATOM 91 CB ALA A 22 157.475 38.772 -6.233 1.00 26.11 C ATOM 92 N GLU A 23 158.618 39.349 -9.538 1.00 32.39 N ATOM 93 CA GLU A 23 158.256 39.235 -10.956 1.00 27.89 C ATOM 94 C GLU A 23 157.829 37.834 -11.272 1.00 24.65 C ATOM 95 O GLU A 23 158.553 36.914 -10.958 1.00 23.15 O ATOM 96 CB GLU A 23 159.425 39.592 -11.820 1.00 26.66 C ATOM 97 N GLY A 24 156.636 37.670 -11.841 1.00 26.46 N ATOM 98 CA GLY A 24 156.138 36.345 -12.200 1.00 25.24 C ATOM 99 C GLY A 24 155.941 35.332 -11.077 1.00 26.12 C ATOM 100 O GLY A 24 156.214 34.138 -11.235 1.00 23.73 O ATOM 101 N GLN A 25 155.499 35.812 -9.922 1.00 24.28 N ATOM 102 CA GLN A 25 155.222 34.939 -8.812 1.00 22.78 C ATOM 103 C GLN A 25 154.237 35.683 -7.928 1.00 21.14 C ATOM 104 O GLN A 25 154.180 36.915 -7.953 1.00 23.46 O ATOM 105 CB GLN A 25 156.496 34.657 -8.046 1.00 23.59 C ATOM 106 N LEU A 26 153.410 34.948 -7.195 1.00 20.41 N ATOM 107 CA LEU A 26 152.500 35.586 -6.248 1.00 17.69 C ATOM 108 C LEU A 26 153.184 35.466 -4.888 1.00 17.34 C ATOM 109 O LEU A 26 153.082 34.432 -4.220 1.00 19.82 O ATOM 110 CB LEU A 26 151.170 34.867 -6.224 1.00 16.13 C ATOM 111 CG LEU A 26 150.126 35.362 -5.230 1.00 15.88 C ATOM 112 CD1 LEU A 26 150.134 36.851 -5.096 1.00 15.60 C ATOM 113 CD2 LEU A 26 148.790 34.823 -5.621 1.00 15.18 C ATOM 114 N GLN A 27 153.940 36.490 -4.514 1.00 20.61 N ATOM 115 CA GLN A 27 154.654 36.517 -3.229 1.00 19.35 C ATOM 116 C GLN A 27 153.908 37.402 -2.240 1.00 16.18 C ATOM 117 O GLN A 27 153.790 38.615 -2.464 1.00 16.65 O ATOM 118 CB GLN A 27 156.029 37.095 -3.466 1.00 23.85 C ATOM 119 CG GLN A 27 157.104 36.564 -2.576 1.00 34.07 C ATOM 120 CD GLN A 27 158.455 37.180 -2.955 1.00 41.80 C ATOM 121 OE1 GLN A 27 158.911 38.167 -2.331 1.00 43.70 O ATOM 122 NE2 GLN A 27 159.060 36.665 -4.047 1.00 44.39 N ATOM 123 N TRP A 28 153.391 36.813 -1.169 1.00 14.32 N ATOM 124 CA TRP A 28 152.628 37.579 -0.167 1.00 13.78 C ATOM 125 C TRP A 28 153.525 38.388 0.767 1.00 11.87 C ATOM 126 O TRP A 28 154.602 37.927 1.159 1.00 15.31 O ATOM 127 CB TRP A 28 151.710 36.649 0.656 1.00 14.44 C ATOM 128 CG TRP A 28 150.707 35.960 -0.160 1.00 14.13 C ATOM 129 CD1 TRP A 28 150.592 34.615 -0.356 1.00 12.17 C ATOM 130 CD2 TRP A 28 149.658 36.579 -0.907 1.00 14.18 C ATOM 131 NE1 TRP A 28 149.515 34.357 -1.175 1.00 14.75 N ATOM 132 CE2 TRP A 28 148.920 35.544 -1.533 1.00 11.76 C ATOM 133 CE3 TRP A 28 149.263 37.910 -1.111 1.00 14.41 C ATOM 134 CZ2 TRP A 28 147.804 35.791 -2.357 1.00 11.06 C ATOM 135 CZ3 TRP A 28 148.151 38.166 -1.929 1.00 14.92 C ATOM 136 CH2 TRP A 28 147.435 37.101 -2.542 1.00 12.82 C ATOM 137 N SER A 29 153.060 39.567 1.170 1.00 12.87 N ATOM 138 CA SER A 29 153.850 40.429 2.060 1.00 12.86 C ATOM 139 C SER A 29 153.003 41.246 2.997 1.00 14.62 C ATOM 140 O SER A 29 151.941 41.729 2.611 1.00 14.58 O ATOM 141 CB SER A 29 154.662 41.400 1.240 1.00 14.50 C ATOM 142 OG SER A 29 155.469 42.187 2.091 1.00 19.88 O ATOM 143 N ASN A 30 153.477 41.396 4.238 1.00 16.28 N ATOM 144 CA ASN A 30 152.767 42.192 5.250 1.00 18.59 C ATOM 145 C ASN A 30 153.471 43.532 5.442 1.00 19.03 C ATOM 146 O ASN A 30 153.075 44.316 6.302 1.00 19.54 O ATOM 147 CB ASN A 30 152.792 41.475 6.599 1.00 14.38 C ATOM 148 CG ASN A 30 154.177 41.267 7.079 1.00 16.24 C ATOM 149 OD1 ASN A 30 154.952 40.533 6.461 1.00 20.35 O ATOM 150 ND2 ASN A 30 154.555 41.985 8.114 1.00 18.77 N ATOM 151 N ARG A 31 154.498 43.786 4.628 1.00 21.43 N ATOM 152 CA ARG A 31 155.308 44.991 4.755 1.00 25.65 C ATOM 153 C ARG A 31 154.732 46.101 3.932 1.00 26.84 C ATOM 154 O ARG A 31 155.339 46.565 2.973 1.00 26.52 O ATOM 155 CB ARG A 31 156.752 44.731 4.340 1.00 25.24 C ATOM 156 CG ARG A 31 157.279 43.390 4.733 1.00 29.66 C ATOM 157 CD ARG A 31 158.281 43.486 5.820 1.00 34.97 C ATOM 158 NE ARG A 31 157.612 43.458 7.097 1.00 37.26 N ATOM 159 CZ ARG A 31 158.207 43.193 8.248 1.00 35.45 C ATOM 160 NH1 ARG A 31 159.501 42.932 8.318 1.00 34.87 N ATOM 161 NH2 ARG A 31 157.480 43.164 9.336 1.00 40.35 N ATOM 162 N ARG A 32 153.553 46.533 4.345 1.00 26.97 N ATOM 163 CA ARG A 32 152.838 47.585 3.682 1.00 24.26 C ATOM 164 C ARG A 32 151.980 48.292 4.746 1.00 23.68 C ATOM 165 O ARG A 32 151.603 47.701 5.759 1.00 19.33 O ATOM 166 CB ARG A 32 151.953 46.924 2.610 1.00 27.52 C ATOM 167 CG ARG A 32 151.174 47.874 1.742 1.00 34.83 C ATOM 168 CD ARG A 32 150.779 47.201 0.458 1.00 40.41 C ATOM 169 NE ARG A 32 151.418 47.850 -0.681 1.00 49.54 N ATOM 170 CZ ARG A 32 152.454 47.358 -1.355 1.00 55.11 C ATOM 171 NH1 ARG A 32 152.992 46.185 -1.022 1.00 58.48 N ATOM 172 NH2 ARG A 32 152.977 48.069 -2.347 1.00 57.80 N ATOM 173 N ALA A 33 151.742 49.584 4.584 1.00 20.12 N ATOM 174 CA ALA A 33 150.844 50.231 5.510 1.00 21.21 C ATOM 175 C ALA A 33 149.520 49.577 5.018 1.00 22.20 C ATOM 176 O ALA A 33 149.435 49.140 3.854 1.00 24.03 O ATOM 177 CB ALA A 33 150.853 51.755 5.284 1.00 19.68 C ATOM 178 N ASN A 34 148.521 49.485 5.894 1.00 19.97 N ATOM 179 CA ASN A 34 147.229 48.860 5.591 1.00 16.85 C ATOM 180 C ASN A 34 147.285 47.321 5.352 1.00 14.45 C ATOM 181 O ASN A 34 146.436 46.755 4.670 1.00 15.47 O ATOM 182 CB ASN A 34 146.515 49.608 4.445 1.00 19.98 C ATOM 183 CG ASN A 34 146.272 51.098 4.763 1.00 22.23 C ATOM 184 OD1 ASN A 34 145.660 51.419 5.773 1.00 24.36 O ATOM 185 ND2 ASN A 34 146.724 51.997 3.888 1.00 20.16 N ATOM 186 N ALA A 35 148.330 46.668 5.854 1.00 13.25 N ATOM 187 CA ALA A 35 148.461 45.212 5.782 1.00 11.96 C ATOM 188 C ALA A 35 148.664 44.812 7.252 1.00 12.70 C ATOM 189 O ALA A 35 149.051 45.662 8.057 1.00 13.40 O ATOM 190 CB ALA A 35 149.646 44.796 4.942 1.00 11.98 C ATOM 191 N LEU A 36 148.331 43.572 7.608 1.00 13.11 N ATOM 192 CA LEU A 36 148.432 43.072 8.990 1.00 16.33 C ATOM 193 C LEU A 36 149.007 41.657 9.089 1.00 14.41 C ATOM 194 O LEU A 36 148.816 40.842 8.203 1.00 11.82 O ATOM 195 CB LEU A 36 147.027 42.994 9.613 1.00 21.14 C ATOM 196 CG LEU A 36 146.051 44.159 9.469 1.00 22.22 C ATOM 197 CD1 LEU A 36 144.638 43.720 9.638 1.00 23.27 C ATOM 198 CD2 LEU A 36 146.431 45.218 10.518 1.00 26.78 C ATOM 199 N LEU A 37 149.682 41.364 10.196 1.00 14.13 N ATOM 200 CA LEU A 37 150.216 40.024 10.472 1.00 15.60 C ATOM 201 C LEU A 37 150.462 40.021 11.993 1.00 18.45 C ATOM 202 O LEU A 37 151.615 40.157 12.445 1.00 19.89 O ATOM 203 CB LEU A 37 151.517 39.794 9.702 1.00 15.71 C ATOM 204 CG LEU A 37 151.954 38.317 9.650 1.00 16.03 C ATOM 205 CD1 LEU A 37 150.932 37.490 8.815 1.00 17.74 C ATOM 206 CD2 LEU A 37 153.339 38.183 9.008 1.00 18.39 C ATOM 207 N ALA A 38 149.367 39.871 12.760 1.00 20.95 N ATOM 208 CA ALA A 38 149.377 39.954 14.232 1.00 19.69 C ATOM 209 C ALA A 38 148.858 38.784 15.021 1.00 22.65 C ATOM 210 O ALA A 38 148.229 37.889 14.493 1.00 25.21 O ATOM 211 CB ALA A 38 148.591 41.206 14.669 1.00 18.54 C ATOM 212 N ASN A 39 149.155 38.802 16.314 1.00 22.40 N ATOM 213 CA ASN A 39 148.675 37.788 17.238 1.00 18.76 C ATOM 214 C ASN A 39 148.899 36.310 16.918 1.00 18.30 C ATOM 215 O ASN A 39 147.995 35.491 17.128 1.00 19.70 O ATOM 216 CB ASN A 39 147.183 38.019 17.568 1.00 17.42 C ATOM 217 CG ASN A 39 146.926 39.368 18.160 1.00 19.10 C ATOM 218 OD1 ASN A 39 147.650 39.818 19.021 1.00 21.87 O ATOM 219 ND2 ASN A 39 145.891 40.026 17.707 1.00 23.83 N ATOM 220 N GLY A 40 150.073 35.966 16.391 1.00 17.34 N ATOM 221 CA GLY A 40 150.389 34.563 16.152 1.00 17.19 C ATOM 222 C GLY A 40 150.386 34.016 14.747 1.00 18.10 C ATOM 223 O GLY A 40 150.978 32.957 14.470 1.00 16.88 O ATOM 224 N VAL A 41 149.655 34.678 13.862 1.00 18.73 N ATOM 225 CA VAL A 41 149.625 34.217 12.485 1.00 20.10 C ATOM 226 C VAL A 41 151.021 34.446 11.898 1.00 20.46 C ATOM 227 O VAL A 41 151.597 35.525 12.064 1.00 25.52 O ATOM 228 CB VAL A 41 148.589 34.965 11.667 1.00 14.08 C ATOM 229 CG1 VAL A 41 148.546 34.394 10.275 1.00 18.10 C ATOM 230 CG2 VAL A 41 147.261 34.845 12.314 1.00 11.27 C ATOM 231 N GLU A 42 151.569 33.418 11.252 1.00 21.47 N ATOM 232 CA GLU A 42 152.903 33.483 10.663 1.00 21.65 C ATOM 233 C GLU A 42 152.840 33.360 9.172 1.00 20.06 C ATOM 234 O GLU A 42 152.000 32.644 8.659 1.00 22.92 O ATOM 235 CB GLU A 42 153.764 32.312 11.138 1.00 27.01 C ATOM 236 CG GLU A 42 154.236 32.372 12.566 1.00 36.48 C ATOM 237 CD GLU A 42 155.124 31.170 12.935 1.00 42.54 C ATOM 238 OE1 GLU A 42 155.050 30.094 12.257 1.00 42.73 O ATOM 239 OE2 GLU A 42 155.897 31.312 13.918 1.00 46.54 O ATOM 240 N LEU A 43 153.755 34.032 8.492 1.00 19.87 N ATOM 241 CA LEU A 43 153.879 33.946 7.048 1.00 19.12 C ATOM 242 C LEU A 43 155.203 33.138 6.918 1.00 20.37 C ATOM 243 O LEU A 43 156.279 33.616 7.269 1.00 22.76 O ATOM 244 CB LEU A 43 153.947 35.346 6.397 1.00 16.01 C ATOM 245 CG LEU A 43 153.795 35.429 4.876 1.00 19.75 C ATOM 246 CD1 LEU A 43 152.538 34.734 4.436 1.00 20.57 C ATOM 247 CD2 LEU A 43 153.747 36.882 4.422 1.00 20.33 C ATOM 248 N ARG A 44 155.065 31.866 6.559 1.00 21.56 N ATOM 249 CA ARG A 44 156.147 30.911 6.389 1.00 24.64 C ATOM 250 C ARG A 44 155.988 30.273 5.011 1.00 24.69 C ATOM 251 O ARG A 44 154.906 29.807 4.664 1.00 22.92 O ATOM 252 CB ARG A 44 156.003 29.820 7.449 1.00 29.62 C ATOM 253 CG ARG A 44 156.899 30.045 8.623 1.00 38.09 C ATOM 254 CD ARG A 44 156.849 28.938 9.690 1.00 43.38 C ATOM 255 NE ARG A 44 157.905 29.133 10.700 1.00 49.92 N ATOM 256 CZ ARG A 44 158.219 30.300 11.279 1.00 53.06 C ATOM 257 NH1 ARG A 44 157.565 31.422 10.965 1.00 52.63 N ATOM 258 NH2 ARG A 44 159.186 30.349 12.199 1.00 53.67 N ATOM 259 N ASP A 45 157.063 30.196 4.241 1.00 25.43 N ATOM 260 CA ASP A 45 157.005 29.598 2.889 1.00 26.80 C ATOM 261 C ASP A 45 155.834 30.148 2.060 1.00 24.86 C ATOM 262 O ASP A 45 155.170 29.376 1.370 1.00 24.60 O ATOM 263 CB ASP A 45 156.816 28.048 2.860 1.00 29.11 C ATOM 264 CG ASP A 45 157.497 27.297 3.990 1.00 37.23 C ATOM 265 OD1 ASP A 45 158.709 27.511 4.235 1.00 39.94 O ATOM 266 OD2 ASP A 45 156.799 26.430 4.585 1.00 39.20 O ATOM 267 N ASN A 46 155.548 31.438 2.144 1.00 23.46 N ATOM 268 CA ASN A 46 154.447 32.027 1.383 1.00 20.18 C ATOM 269 C ASN A 46 153.062 31.519 1.816 1.00 19.44 C ATOM 270 O ASN A 46 152.076 31.760 1.116 1.00 18.47 O ATOM 271 CB ASN A 46 154.654 31.807 -0.139 1.00 20.87 C ATOM 272 CG ASN A 46 154.067 32.948 -0.999 1.00 18.87 C ATOM 273 OD1 ASN A 46 154.167 34.116 -0.655 1.00 17.15 O ATOM 274 ND2 ASN A 46 153.461 32.591 -2.121 1.00 17.43 N ATOM 275 N GLN A 47 152.997 30.892 2.993 1.00 17.36 N ATOM 276 CA GLN A 47 151.751 30.341 3.546 1.00 18.22 C ATOM 277 C GLN A 47 151.418 30.963 4.886 1.00 15.93 C ATOM 278 O GLN A 47 152.304 31.472 5.541 1.00 14.38 O ATOM 279 CB GLN A 47 151.865 28.838 3.739 1.00 15.71 C ATOM 280 CG GLN A 47 152.136 28.051 2.462 1.00 22.03 C ATOM 281 CD GLN A 47 152.347 26.558 2.722 1.00 25.55 C ATOM 282 OE1 GLN A 47 151.439 25.763 2.537 1.00 32.21 O ATOM 283 NE2 GLN A 47 153.537 26.184 3.181 1.00 31.59 N ATOM 284 N LEU A 48 150.132 30.986 5.256 1.00 17.41 N ATOM 285 CA LEU A 48 149.675 31.543 6.536 1.00 16.58 C ATOM 286 C LEU A 48 149.446 30.373 7.473 1.00 16.02 C ATOM 287 O LEU A 48 148.699 29.451 7.163 1.00 16.21 O ATOM 288 CB LEU A 48 148.391 32.380 6.395 1.00 12.90 C ATOM 289 CG LEU A 48 148.439 33.713 5.627 1.00 14.27 C ATOM 290 CD1 LEU A 48 147.083 34.410 5.668 1.00 15.87 C ATOM 291 CD2 LEU A 48 149.469 34.620 6.205 1.00 13.62 C ATOM 292 N VAL A 49 150.164 30.398 8.591 1.00 16.03 N ATOM 293 CA VAL A 49 150.129 29.354 9.608 1.00 15.49 C ATOM 294 C VAL A 49 149.208 29.776 10.758 1.00 15.64 C ATOM 295 O VAL A 49 149.358 30.870 11.290 1.00 15.29 O ATOM 296 CB VAL A 49 151.574 29.100 10.119 1.00 16.30 C ATOM 297 CG1 VAL A 49 151.635 27.848 10.990 1.00 16.98 C ATOM 298 CG2 VAL A 49 152.522 28.952 8.958 1.00 18.92 C ATOM 299 N VAL A 50 148.174 28.987 11.048 1.00 18.05 N ATOM 300 CA VAL A 50 147.234 29.307 12.139 1.00 18.82 C ATOM 301 C VAL A 50 147.789 28.999 13.550 1.00 16.51 C ATOM 302 O VAL A 50 148.261 27.902 13.837 1.00 15.43 O ATOM 303 CB VAL A 50 145.837 28.635 11.908 1.00 20.27 C ATOM 304 CG1 VAL A 50 145.899 27.163 12.056 1.00 19.66 C ATOM 305 CG2 VAL A 50 144.862 29.144 12.865 1.00 24.11 C ATOM 306 N PRO A 51 147.758 29.992 14.433 1.00 18.89 N ATOM 307 CA PRO A 51 148.241 29.943 15.827 1.00 20.91 C ATOM 308 C PRO A 51 147.393 29.238 16.885 1.00 21.62 C ATOM 309 O PRO A 51 147.878 28.984 17.995 1.00 21.70 O ATOM 310 CB PRO A 51 148.402 31.425 16.179 1.00 20.57 C ATOM 311 CG PRO A 51 147.274 32.080 15.392 1.00 19.04 C ATOM 312 CD PRO A 51 147.365 31.364 14.048 1.00 21.27 C ATOM 313 N ILE A 52 146.132 28.957 16.555 1.00 21.33 N ATOM 314 CA ILE A 52 145.185 28.336 17.477 1.00 23.54 C ATOM 315 C ILE A 52 144.044 27.704 16.697 1.00 23.32 C ATOM 316 O ILE A 52 143.750 28.092 15.573 1.00 23.21 O ATOM 317 CB ILE A 52 144.527 29.393 18.416 1.00 26.69 C ATOM 318 CG1 ILE A 52 143.930 30.530 17.569 1.00 27.85 C ATOM 319 CG2 ILE A 52 145.529 29.926 19.459 1.00 25.90 C ATOM 320 CD1 ILE A 52 143.074 31.516 18.337 1.00 29.67 C ATOM 321 N GLU A 53 143.397 26.728 17.297 1.00 24.87 N ATOM 322 CA GLU A 53 142.282 26.084 16.635 1.00 27.88 C ATOM 323 C GLU A 53 141.106 27.031 16.790 1.00 26.53 C ATOM 324 O GLU A 53 141.071 27.792 17.759 1.00 29.04 O ATOM 325 CB GLU A 53 142.017 24.754 17.313 1.00 30.38 C ATOM 326 CG GLU A 53 140.839 24.010 16.796 1.00 37.75 C ATOM 327 CD GLU A 53 140.201 23.232 17.897 1.00 42.92 C ATOM 328 OE1 GLU A 53 140.744 22.148 18.226 1.00 41.02 O ATOM 329 OE2 GLU A 53 139.197 23.750 18.456 1.00 48.72 O ATOM 330 N GLY A 54 140.203 27.068 15.811 1.00 24.62 N ATOM 331 CA GLY A 54 139.053 27.964 15.898 1.00 20.71 C ATOM 332 C GLY A 54 138.336 28.176 14.575 1.00 15.54 C ATOM 333 O GLY A 54 138.655 27.517 13.610 1.00 17.51 O ATOM 334 N LEU A 55 137.346 29.052 14.544 1.00 17.03 N ATOM 335 CA LEU A 55 136.627 29.356 13.308 1.00 15.60 C ATOM 336 C LEU A 55 137.334 30.575 12.742 1.00 16.96 C ATOM 337 O LEU A 55 137.585 31.521 13.487 1.00 16.95 O ATOM 338 CB LEU A 55 135.182 29.747 13.603 1.00 17.07 C ATOM 339 CG LEU A 55 134.221 28.621 13.998 1.00 20.60 C ATOM 340 CD1 LEU A 55 132.880 29.188 14.500 1.00 23.33 C ATOM 341 CD2 LEU A 55 134.003 27.708 12.818 1.00 19.59 C ATOM 342 N PHE A 56 137.696 30.539 11.448 1.00 16.39 N ATOM 343 CA PHE A 56 138.358 31.661 10.788 1.00 14.03 C ATOM 344 C PHE A 56 137.631 32.117 9.523 1.00 12.38 C ATOM 345 O PHE A 56 137.116 31.275 8.786 1.00 11.33 O ATOM 346 CB PHE A 56 139.772 31.282 10.335 1.00 12.51 C ATOM 347 CG PHE A 56 140.787 31.224 11.448 1.00 17.83 C ATOM 348 CD1 PHE A 56 140.890 30.089 12.262 1.00 20.70 C ATOM 349 CD2 PHE A 56 141.634 32.311 11.689 1.00 16.16 C ATOM 350 CE1 PHE A 56 141.811 30.045 13.298 1.00 16.83 C ATOM 351 CE2 PHE A 56 142.556 32.280 12.717 1.00 15.39 C ATOM 352 CZ PHE A 56 142.641 31.150 13.519 1.00 18.90 C ATOM 353 N LEU A 57 137.469 33.428 9.346 1.00 11.29 N ATOM 354 CA LEU A 57 136.955 33.938 8.076 1.00 10.66 C ATOM 355 C LEU A 57 138.249 34.015 7.214 1.00 10.32 C ATOM 356 O LEU A 57 139.232 34.611 7.642 1.00 13.78 O ATOM 357 CB LEU A 57 136.367 35.321 8.241 1.00 12.96 C ATOM 358 CG LEU A 57 136.038 35.976 6.877 1.00 18.10 C ATOM 359 CD1 LEU A 57 134.941 35.164 6.105 1.00 16.74 C ATOM 360 CD2 LEU A 57 135.552 37.418 7.076 1.00 16.36 C ATOM 361 N ILE A 58 138.251 33.422 6.024 1.00 9.30 N ATOM 362 CA ILE A 58 139.436 33.410 5.164 1.00 10.57 C ATOM 363 C ILE A 58 139.019 34.019 3.831 1.00 12.12 C ATOM 364 O ILE A 58 137.945 33.701 3.345 1.00 13.73 O ATOM 365 CB ILE A 58 139.885 31.969 4.927 1.00 14.53 C ATOM 366 CG1 ILE A 58 140.017 31.227 6.252 1.00 13.43 C ATOM 367 CG2 ILE A 58 141.213 31.968 4.213 1.00 19.55 C ATOM 368 CD1 ILE A 58 140.209 29.739 6.090 1.00 20.93 C ATOM 369 N TYR A 59 139.846 34.863 3.223 1.00 10.68 N ATOM 370 CA TYR A 59 139.450 35.494 1.959 1.00 9.28 C ATOM 371 C TYR A 59 140.647 35.894 1.058 1.00 9.65 C ATOM 372 O TYR A 59 141.806 35.932 1.491 1.00 9.24 O ATOM 373 CB TYR A 59 138.549 36.721 2.245 1.00 11.30 C ATOM 374 CG TYR A 59 139.284 37.830 2.996 1.00 6.97 C ATOM 375 CD1 TYR A 59 140.044 38.792 2.306 1.00 6.96 C ATOM 376 CD2 TYR A 59 139.300 37.868 4.400 1.00 10.69 C ATOM 377 CE1 TYR A 59 140.796 39.752 3.009 1.00 8.24 C ATOM 378 CE2 TYR A 59 140.042 38.812 5.087 1.00 8.56 C ATOM 379 CZ TYR A 59 140.786 39.739 4.384 1.00 7.21 C ATOM 380 OH TYR A 59 141.562 40.615 5.080 1.00 11.01 O ATOM 381 N SER A 60 140.385 36.181 -0.205 1.00 9.01 N ATOM 382 CA SER A 60 141.476 36.559 -1.088 1.00 10.88 C ATOM 383 C SER A 60 140.928 37.103 -2.398 1.00 7.56 C ATOM 384 O SER A 60 139.832 36.737 -2.819 1.00 9.72 O ATOM 385 CB SER A 60 142.405 35.348 -1.368 1.00 6.90 C ATOM 386 OG SER A 60 143.481 35.664 -2.268 1.00 12.31 O ATOM 387 N GLN A 61 141.642 38.045 -2.982 1.00 8.65 N ATOM 388 CA GLN A 61 141.260 38.568 -4.277 1.00 9.33 C ATOM 389 C GLN A 61 142.531 38.566 -5.126 1.00 9.29 C ATOM 390 O GLN A 61 143.640 38.736 -4.607 1.00 7.39 O ATOM 391 CB GLN A 61 140.734 39.987 -4.159 1.00 6.88 C ATOM 392 CG GLN A 61 140.477 40.672 -5.497 1.00 12.16 C ATOM 393 CD GLN A 61 140.021 42.131 -5.377 1.00 8.16 C ATOM 394 OE1 GLN A 61 139.004 42.444 -4.757 1.00 12.48 O ATOM 395 NE2 GLN A 61 140.772 43.025 -6.013 1.00 10.82 N ATOM 396 N VAL A 62 142.358 38.265 -6.410 1.00 10.07 N ATOM 397 CA VAL A 62 143.423 38.307 -7.372 1.00 8.77 C ATOM 398 C VAL A 62 142.868 39.093 -8.531 1.00 9.55 C ATOM 399 O VAL A 62 141.665 39.068 -8.752 1.00 10.13 O ATOM 400 CB VAL A 62 143.817 36.916 -7.873 1.00 10.60 C ATOM 401 CG1 VAL A 62 144.564 36.172 -6.749 1.00 12.98 C ATOM 402 CG2 VAL A 62 142.594 36.155 -8.343 1.00 15.30 C ATOM 403 N LEU A 63 143.732 39.809 -9.240 1.00 11.16 N ATOM 404 CA LEU A 63 143.328 40.547 -10.417 1.00 12.38 C ATOM 405 C LEU A 63 144.270 40.186 -11.591 1.00 12.36 C ATOM 406 O LEU A 63 145.498 40.353 -11.512 1.00 9.63 O ATOM 407 CB LEU A 63 143.353 42.040 -10.136 1.00 12.38 C ATOM 408 CG LEU A 63 142.498 42.905 -11.052 1.00 14.68 C ATOM 409 CD1 LEU A 63 142.600 44.337 -10.522 1.00 18.87 C ATOM 410 CD2 LEU A 63 143.012 42.873 -12.413 1.00 20.69 C ATOM 411 N PHE A 64 143.690 39.708 -12.696 1.00 13.07 N ATOM 412 CA PHE A 64 144.466 39.327 -13.879 1.00 10.92 C ATOM 413 C PHE A 64 144.319 40.378 -14.960 1.00 10.72 C ATOM 414 O PHE A 64 143.305 41.056 -15.073 1.00 10.15 O ATOM 415 CB PHE A 64 143.999 37.974 -14.424 1.00 13.06 C ATOM 416 CG PHE A 64 144.112 36.825 -13.425 1.00 15.95 C ATOM 417 CD1 PHE A 64 145.342 36.218 -13.145 1.00 14.39 C ATOM 418 CD2 PHE A 64 142.968 36.293 -12.836 1.00 11.76 C ATOM 419 CE1 PHE A 64 145.412 35.098 -12.310 1.00 14.59 C ATOM 420 CE2 PHE A 64 143.035 35.178 -12.005 1.00 12.78 C ATOM 421 CZ PHE A 64 144.255 34.583 -11.745 1.00 12.65 C ATOM 422 N LYS A 65 145.318 40.507 -15.789 1.00 12.13 N ATOM 423 CA LYS A 65 145.203 41.493 -16.823 1.00 14.96 C ATOM 424 C LYS A 65 145.825 40.938 -18.064 1.00 19.75 C ATOM 425 O LYS A 65 146.846 40.245 -17.968 1.00 17.88 O ATOM 426 CB LYS A 65 145.962 42.744 -16.428 1.00 17.82 C ATOM 427 CG LYS A 65 145.903 43.851 -17.457 1.00 21.84 C ATOM 428 CD LYS A 65 147.214 44.578 -17.555 1.00 23.46 C ATOM 429 CE LYS A 65 147.050 45.714 -18.538 1.00 27.61 C ATOM 430 NZ LYS A 65 147.858 46.916 -18.193 1.00 31.18 N ATOM 431 N GLY A 66 145.229 41.247 -19.222 1.00 20.48 N ATOM 432 CA GLY A 66 145.776 40.802 -20.501 1.00 27.18 C ATOM 433 C GLY A 66 145.701 41.841 -21.610 1.00 31.95 C ATOM 434 O GLY A 66 145.100 42.896 -21.424 1.00 30.27 O ATOM 435 N GLN A 67 146.315 41.714 -22.694 1.00 37.91 N ATOM 436 CA GLN A 67 146.253 42.712 -23.787 1.00 40.98 C ATOM 437 C GLN A 67 145.757 42.065 -25.063 1.00 40.98 C ATOM 438 O GLN A 67 146.529 41.739 -25.939 1.00 40.65 O ATOM 439 CB GLN A 67 147.586 43.485 -23.985 1.00 45.12 C ATOM 440 CG GLN A 67 148.828 42.591 -24.198 1.00 53.61 C ATOM 441 CD GLN A 67 150.169 43.256 -23.796 1.00 58.12 C ATOM 442 OE1 GLN A 67 150.979 43.691 -24.649 1.00 60.58 O ATOM 443 NE2 GLN A 67 150.417 43.309 -22.480 1.00 60.80 N ATOM 444 N GLY A 68 144.441 41.918 -25.112 1.00 41.86 N ATOM 445 CA GLY A 68 143.758 41.331 -26.218 1.00 44.13 C ATOM 446 C GLY A 68 143.674 39.853 -25.996 1.00 47.55 C ATOM 447 O GLY A 68 144.083 39.357 -24.963 1.00 44.84 O ATOM 448 N CYS A 69 143.174 39.143 -26.997 1.00 53.62 N ATOM 449 CA CYS A 69 143.033 37.684 -26.938 1.00 62.25 C ATOM 450 C CYS A 69 143.862 36.894 -27.991 1.00 67.78 C ATOM 451 O CYS A 69 143.275 36.120 -28.764 1.00 68.75 O ATOM 452 CB CYS A 69 141.565 37.272 -27.096 1.00 60.88 C ATOM 453 SG CYS A 69 140.448 37.934 -25.905 1.00 64.44 S ATOM 454 N PRO A 70 145.224 37.026 -27.989 1.00 73.36 N ATOM 455 CA PRO A 70 146.159 36.353 -28.915 1.00 78.19 C ATOM 456 C PRO A 70 145.780 34.988 -29.567 1.00 82.11 C ATOM 457 O PRO A 70 145.954 34.782 -30.788 1.00 83.22 O ATOM 458 CB PRO A 70 147.443 36.283 -28.072 1.00 76.96 C ATOM 459 CG PRO A 70 147.461 37.643 -27.445 1.00 74.67 C ATOM 460 CD PRO A 70 145.995 37.843 -27.018 1.00 74.33 C ATOM 461 N SER A 71 145.424 34.395 -30.550 1.00 86.04 N ATOM 462 CA SER A 71 145.404 33.039 -31.113 1.00 89.11 C ATOM 463 C SER A 71 144.767 31.771 -30.458 1.00 88.40 C ATOM 464 O SER A 71 144.315 30.849 -31.179 1.00 89.46 O ATOM 465 CB SER A 71 146.854 32.696 -31.540 1.00 91.69 C ATOM 466 OG SER A 71 147.092 31.285 -31.632 1.00 96.00 O ATOM 467 N THR A 72 144.762 31.677 -29.131 1.00 86.12 N ATOM 468 CA THR A 72 144.239 30.469 -28.486 1.00 82.35 C ATOM 469 C THR A 72 143.702 30.815 -27.093 1.00 76.27 C ATOM 470 O THR A 72 143.692 32.009 -26.718 1.00 77.40 O ATOM 471 CB THR A 72 145.338 29.403 -28.396 1.00 84.78 C ATOM 472 OG1 THR A 72 144.906 28.310 -27.566 1.00 87.54 O ATOM 473 CG2 THR A 72 146.624 30.048 -27.838 1.00 86.05 C ATOM 474 N HIS A 73 142.990 28.379 -25.746 1.00 68.68 N ATOM 475 CA HIS A 73 142.679 29.508 -24.901 1.00 59.58 C ATOM 476 C HIS A 73 143.088 29.268 -23.438 1.00 53.71 C ATOM 477 O HIS A 73 143.383 28.135 -22.998 1.00 51.71 O ATOM 478 CB HIS A 73 141.202 29.919 -25.032 1.00 61.72 C ATOM 479 CG HIS A 73 140.932 30.976 -26.088 1.00 64.15 C ATOM 480 ND1 HIS A 73 141.903 31.839 -26.569 1.00 64.93 N ATOM 481 CD2 HIS A 73 139.773 31.339 -26.707 1.00 64.65 C ATOM 482 CE1 HIS A 73 141.352 32.687 -27.425 1.00 64.78 C ATOM 483 NE2 HIS A 73 140.063 32.405 -27.527 1.00 64.61 N ATOM 484 N VAL A 74 143.056 30.287 -22.721 1.00 46.33 N ATOM 485 CA VAL A 74 143.599 30.460 -21.376 1.00 36.22 C ATOM 486 C VAL A 74 142.495 30.468 -20.322 1.00 31.87 C ATOM 487 O VAL A 74 141.454 31.107 -20.485 1.00 25.32 O ATOM 488 CB VAL A 74 144.373 31.810 -21.216 1.00 36.31 C ATOM 489 CG1 VAL A 74 145.156 31.835 -19.914 1.00 37.31 C ATOM 490 CG2 VAL A 74 145.325 32.050 -22.388 1.00 36.17 C ATOM 491 N LEU A 75 142.726 29.697 -19.266 1.00 28.74 N ATOM 492 CA LEU A 75 141.836 29.617 -18.117 1.00 27.40 C ATOM 493 C LEU A 75 142.633 30.164 -16.946 1.00 25.13 C ATOM 494 O LEU A 75 143.834 29.903 -16.804 1.00 24.29 O ATOM 495 CB LEU A 75 141.399 28.184 -17.844 1.00 30.26 C ATOM 496 CG LEU A 75 140.192 27.799 -18.683 1.00 31.53 C ATOM 497 CD1 LEU A 75 139.784 26.367 -18.386 1.00 34.94 C ATOM 498 CD2 LEU A 75 139.091 28.764 -18.387 1.00 32.19 C ATOM 499 N LEU A 76 141.973 30.933 -16.108 1.00 20.85 N ATOM 500 CA LEU A 76 142.648 31.541 -14.975 1.00 18.54 C ATOM 501 C LEU A 76 142.027 30.944 -13.724 1.00 15.05 C ATOM 502 O LEU A 76 140.807 30.899 -13.605 1.00 14.77 O ATOM 503 CB LEU A 76 142.473 33.067 -15.039 1.00 18.52 C ATOM 504 CG LEU A 76 143.265 33.949 -16.046 1.00 25.31 C ATOM 505 CD1 LEU A 76 144.103 33.185 -17.028 1.00 25.29 C ATOM 506 CD2 LEU A 76 142.343 34.937 -16.723 1.00 27.38 C ATOM 507 N THR A 77 142.846 30.415 -12.832 1.00 13.04 N ATOM 508 CA THR A 77 142.317 29.797 -11.615 1.00 14.45 C ATOM 509 C THR A 77 142.874 30.479 -10.366 1.00 13.18 C ATOM 510 O THR A 77 143.940 31.116 -10.418 1.00 11.55 O ATOM 511 CB THR A 77 142.647 28.273 -11.564 1.00 14.37 C ATOM 512 OG1 THR A 77 144.057 28.074 -11.327 1.00 11.98 O ATOM 513 CG2 THR A 77 142.205 27.596 -12.882 1.00 15.82 C ATOM 514 N HIS A 78 142.120 30.391 -9.277 1.00 10.47 N ATOM 515 CA HIS A 78 142.504 30.958 -7.977 1.00 8.86 C ATOM 516 C HIS A 78 141.938 29.994 -6.972 1.00 9.82 C ATOM 517 O HIS A 78 140.743 29.680 -7.043 1.00 10.74 O ATOM 518 CB HIS A 78 141.825 32.315 -7.792 1.00 11.94 C ATOM 519 CG HIS A 78 142.116 32.991 -6.485 1.00 15.09 C ATOM 520 ND1 HIS A 78 141.206 33.815 -5.855 1.00 19.91 N ATOM 521 CD2 HIS A 78 143.247 33.047 -5.742 1.00 16.68 C ATOM 522 CE1 HIS A 78 141.769 34.361 -4.791 1.00 14.79 C ATOM 523 NE2 HIS A 78 143.005 33.913 -4.701 1.00 16.53 N ATOM 524 N THR A 79 142.757 29.513 -6.040 1.00 10.36 N ATOM 525 CA THR A 79 142.228 28.583 -5.050 1.00 10.26 C ATOM 526 C THR A 79 142.897 28.810 -3.719 1.00 12.48 C ATOM 527 O THR A 79 143.973 29.418 -3.655 1.00 14.17 O ATOM 528 CB THR A 79 142.249 27.049 -5.536 1.00 16.73 C ATOM 529 OG1 THR A 79 143.291 26.303 -4.931 1.00 25.39 O ATOM 530 CG2 THR A 79 142.414 26.907 -7.010 1.00 13.30 C ATOM 531 N ILE A 80 142.160 28.548 -2.655 1.00 12.25 N ATOM 532 CA ILE A 80 142.738 28.679 -1.310 1.00 12.39 C ATOM 533 C ILE A 80 142.715 27.255 -0.786 1.00 9.85 C ATOM 534 O ILE A 80 141.685 26.636 -0.857 1.00 9.71 O ATOM 535 CB ILE A 80 141.898 29.619 -0.388 1.00 8.84 C ATOM 536 CG1 ILE A 80 142.010 31.064 -0.877 1.00 12.23 C ATOM 537 CG2 ILE A 80 142.428 29.581 1.083 1.00 11.01 C ATOM 538 CD1 ILE A 80 141.009 32.035 -0.201 1.00 10.77 C ATOM 539 N SER A 81 143.879 26.673 -0.500 1.00 11.87 N ATOM 540 CA SER A 81 143.942 25.339 0.075 1.00 11.73 C ATOM 541 C SER A 81 144.341 25.356 1.547 1.00 15.56 C ATOM 542 O SER A 81 144.961 26.305 2.039 1.00 17.30 O ATOM 543 CB SER A 81 144.999 24.542 -0.617 1.00 15.75 C ATOM 544 OG SER A 81 144.969 24.870 -1.966 1.00 28.39 O ATOM 545 N ARG A 82 144.064 24.241 2.207 1.00 16.85 N ATOM 546 CA ARG A 82 144.392 24.027 3.602 1.00 17.03 C ATOM 547 C ARG A 82 145.340 22.828 3.601 1.00 20.76 C ATOM 548 O ARG A 82 145.089 21.860 2.864 1.00 17.91 O ATOM 549 CB ARG A 82 143.120 23.631 4.326 1.00 16.82 C ATOM 550 CG ARG A 82 143.307 23.378 5.803 1.00 20.13 C ATOM 551 CD ARG A 82 142.050 22.836 6.404 1.00 20.04 C ATOM 552 NE ARG A 82 142.376 22.207 7.671 1.00 27.98 N ATOM 553 CZ ARG A 82 141.563 21.419 8.361 1.00 30.32 C ATOM 554 NH1 ARG A 82 140.344 21.140 7.917 1.00 28.33 N ATOM 555 NH2 ARG A 82 141.979 20.919 9.514 1.00 30.81 N ATOM 556 N ILE A 83 146.457 22.912 4.332 1.00 25.59 N ATOM 557 CA ILE A 83 147.383 21.766 4.421 1.00 30.86 C ATOM 558 C ILE A 83 147.474 21.225 5.848 1.00 36.26 C ATOM 559 O ILE A 83 147.381 21.984 6.814 1.00 33.38 O ATOM 560 CB ILE A 83 148.828 22.018 3.803 1.00 30.20 C ATOM 561 CG1 ILE A 83 149.908 21.913 4.884 1.00 30.27 C ATOM 562 CG2 ILE A 83 148.877 23.322 2.987 1.00 30.31 C ATOM 563 CD1 ILE A 83 151.328 22.075 4.403 1.00 34.89 C ATOM 564 N ALA A 84 146.356 20.588 6.607 1.00 44.19 N ATOM 565 CA ALA A 84 146.115 20.233 8.004 1.00 52.59 C ATOM 566 C ALA A 84 147.272 19.603 8.765 1.00 58.50 C ATOM 567 O ALA A 84 148.209 19.043 8.170 1.00 58.67 O ATOM 568 CB ALA A 84 144.902 19.348 8.111 1.00 49.84 C ATOM 569 N VAL A 85 147.233 19.792 10.088 1.00 65.35 N ATOM 570 CA VAL A 85 148.220 19.211 10.990 1.00 70.50 C ATOM 571 C VAL A 85 149.622 19.861 11.127 1.00 74.31 C ATOM 572 O VAL A 85 149.837 20.772 11.956 1.00 74.83 O ATOM 573 CB VAL A 85 148.349 17.661 10.677 1.00 69.90 C ATOM 574 CG1 VAL A 85 149.630 17.059 11.272 1.00 69.59 C ATOM 575 CG2 VAL A 85 147.086 16.900 11.170 1.00 68.52 C ATOM 576 N SER A 86 150.582 19.332 10.373 1.00 78.14 N ATOM 577 CA SER A 86 151.997 19.737 10.424 1.00 82.42 C ATOM 578 C SER A 86 152.586 18.760 9.436 1.00 83.87 C ATOM 579 O SER A 86 153.049 17.682 9.847 1.00 84.70 O ATOM 580 CB SER A 86 152.609 19.421 11.797 1.00 83.63 C ATOM 581 OG SER A 86 152.535 20.550 12.643 1.00 84.92 O ATOM 582 N TYR A 87 152.417 19.082 8.150 1.00 84.60 N ATOM 583 CA TYR A 87 152.865 18.257 7.030 1.00 83.31 C ATOM 584 C TYR A 87 151.891 17.094 6.724 1.00 82.14 C ATOM 585 O TYR A 87 152.282 15.927 6.704 1.00 82.75 O ATOM 586 CB TYR A 87 154.304 17.748 7.264 1.00 83.13 C ATOM 587 N GLN A 88 150.603 17.407 6.582 1.00 80.64 N ATOM 588 CA GLN A 88 149.613 16.386 6.220 1.00 79.15 C ATOM 589 C GLN A 88 149.231 16.706 4.773 1.00 78.25 C ATOM 590 O GLN A 88 150.010 17.371 4.075 1.00 78.91 O ATOM 591 CB GLN A 88 148.395 16.419 7.130 1.00 77.67 C ATOM 592 N THR A 89 148.038 16.295 4.331 1.00 76.42 N ATOM 593 CA THR A 89 147.611 16.535 2.939 1.00 73.67 C ATOM 594 C THR A 89 147.156 17.962 2.651 1.00 70.63 C ATOM 595 O THR A 89 146.904 18.747 3.573 1.00 69.90 O ATOM 596 CB THR A 89 146.420 15.632 2.539 1.00 75.37 C ATOM 597 OG1 THR A 89 146.210 15.698 1.109 1.00 76.17 O ATOM 598 CG2 THR A 89 145.135 16.109 3.282 1.00 76.34 C ATOM 599 N LYS A 90 147.009 18.256 1.360 1.00 66.36 N ATOM 600 CA LYS A 90 146.530 19.545 0.894 1.00 61.48 C ATOM 601 C LYS A 90 145.094 19.310 0.380 1.00 58.73 C ATOM 602 O LYS A 90 144.824 18.253 -0.216 1.00 59.46 O ATOM 603 CB LYS A 90 147.424 20.065 -0.225 1.00 59.63 C ATOM 604 CG LYS A 90 147.179 21.505 -0.488 1.00 60.67 C ATOM 605 CD LYS A 90 148.261 22.086 -1.311 1.00 61.36 C ATOM 606 CE LYS A 90 148.201 23.594 -1.276 1.00 62.29 C ATOM 607 NZ LYS A 90 149.379 24.147 -1.982 1.00 61.77 N ATOM 608 N VAL A 91 144.170 20.233 0.666 1.00 52.42 N ATOM 609 CA VAL A 91 142.774 20.118 0.217 1.00 46.24 C ATOM 610 C VAL A 91 142.198 21.511 -0.106 1.00 40.66 C ATOM 611 O VAL A 91 142.445 22.470 0.632 1.00 39.95 O ATOM 612 CB VAL A 91 141.902 19.446 1.280 1.00 46.28 C ATOM 613 CG1 VAL A 91 141.986 20.190 2.606 1.00 46.22 C ATOM 614 CG2 VAL A 91 140.484 19.410 0.800 1.00 47.03 C ATOM 615 N ASN A 92 141.524 21.766 -1.080 1.00 32.03 N ATOM 616 CA ASN A 92 140.933 23.048 -1.501 1.00 25.84 C ATOM 617 C ASN A 92 139.702 23.402 -0.676 1.00 20.98 C ATOM 618 O ASN A 92 138.856 22.567 -0.402 1.00 21.80 O ATOM 619 CB ASN A 92 140.554 23.048 -2.981 1.00 26.50 C ATOM 620 CG ASN A 92 141.756 22.983 -3.912 1.00 29.41 C ATOM 621 OD1 ASN A 92 142.912 22.913 -3.482 1.00 31.51 O ATOM 622 ND2 ASN A 92 141.477 22.998 -5.210 1.00 30.18 N ATOM 623 N LEU A 93 139.692 24.622 -0.178 1.00 16.21 N ATOM 624 CA LEU A 93 138.612 25.103 0.623 1.00 12.23 C ATOM 625 C LEU A 93 137.719 25.967 -0.234 1.00 10.77 C ATOM 626 O LEU A 93 136.507 25.860 -0.146 1.00 11.33 O ATOM 627 CB LEU A 93 139.173 25.939 1.775 1.00 13.27 C ATOM 628 CG LEU A 93 139.961 25.224 2.885 1.00 11.22 C ATOM 629 CD1 LEU A 93 140.563 26.206 3.818 1.00 15.16 C ATOM 630 CD2 LEU A 93 139.122 24.208 3.622 1.00 9.71 C ATOM 631 N LEU A 94 138.321 26.757 -1.122 1.00 12.44 N ATOM 632 CA LEU A 94 137.610 27.724 -1.980 1.00 10.12 C ATOM 633 C LEU A 94 138.335 27.727 -3.317 1.00 12.04 C ATOM 634 O LEU A 94 139.569 27.640 -3.353 1.00 11.28 O ATOM 635 CB LEU A 94 137.681 29.117 -1.329 1.00 11.80 C ATOM 636 CG LEU A 94 137.166 29.301 0.113 1.00 9.62 C ATOM 637 CD1 LEU A 94 137.760 30.589 0.739 1.00 13.27 C ATOM 638 CD2 LEU A 94 135.639 29.394 0.082 1.00 11.46 C ATOM 639 N SER A 95 137.586 27.871 -4.403 1.00 12.23 N ATOM 640 CA SER A 95 138.173 27.804 -5.740 1.00 13.05 C ATOM 641 C SER A 95 137.259 28.478 -6.783 1.00 11.64 C ATOM 642 O SER A 95 136.018 28.402 -6.701 1.00 11.49 O ATOM 643 CB SER A 95 138.356 26.317 -6.082 1.00 13.46 C ATOM 644 OG SER A 95 139.257 26.170 -7.153 1.00 22.53 O ATOM 645 N ALA A 96 137.876 29.134 -7.760 1.00 9.33 N ATOM 646 CA ALA A 96 137.139 29.785 -8.858 1.00 9.37 C ATOM 647 C ALA A 96 137.952 29.692 -10.136 1.00 10.16 C ATOM 648 O ALA A 96 139.165 29.533 -10.085 1.00 9.13 O ATOM 649 CB ALA A 96 136.803 31.212 -8.555 1.00 7.20 C ATOM 650 N ILE A 97 137.271 29.702 -11.275 1.00 11.82 N ATOM 651 CA ILE A 97 137.910 29.636 -12.591 1.00 14.10 C ATOM 652 C ILE A 97 137.260 30.696 -13.411 1.00 13.14 C ATOM 653 O ILE A 97 136.063 30.944 -13.264 1.00 14.36 O ATOM 654 CB ILE A 97 137.611 28.329 -13.356 1.00 15.42 C ATOM 655 CG1 ILE A 97 137.996 27.138 -12.508 1.00 16.89 C ATOM 656 CG2 ILE A 97 138.413 28.279 -14.661 1.00 15.09 C ATOM 657 CD1 ILE A 97 137.346 25.874 -12.964 1.00 23.07 C ATOM 658 N LYS A 98 138.010 31.228 -14.357 1.00 13.95 N ATOM 659 CA LYS A 98 137.496 32.261 -15.216 1.00 18.27 C ATOM 660 C LYS A 98 138.182 32.125 -16.574 1.00 18.16 C ATOM 661 O LYS A 98 139.328 31.672 -16.637 1.00 20.04 O ATOM 662 CB LYS A 98 137.865 33.575 -14.571 1.00 21.03 C ATOM 663 CG LYS A 98 137.177 34.727 -15.120 1.00 24.61 C ATOM 664 CD LYS A 98 137.445 35.824 -14.211 1.00 28.64 C ATOM 665 CE LYS A 98 136.258 36.097 -13.386 1.00 30.54 C ATOM 666 NZ LYS A 98 136.787 37.129 -12.545 1.00 34.04 N ATOM 667 N SER A 99 137.470 32.402 -17.654 1.00 19.28 N ATOM 668 CA SER A 99 138.102 32.351 -18.974 1.00 20.54 C ATOM 669 C SER A 99 137.992 33.746 -19.551 1.00 24.24 C ATOM 670 O SER A 99 136.903 34.315 -19.638 1.00 24.84 O ATOM 671 CB SER A 99 137.508 31.274 -19.909 1.00 23.81 C ATOM 672 OG SER A 99 136.089 31.254 -19.939 1.00 29.79 O ATOM 673 N PRO A 100 139.146 34.376 -19.793 1.00 26.60 N ATOM 674 CA PRO A 100 139.153 35.724 -20.348 1.00 27.42 C ATOM 675 C PRO A 100 138.741 35.833 -21.810 1.00 30.40 C ATOM 676 O PRO A 100 137.987 36.715 -22.152 1.00 32.15 O ATOM 677 CB PRO A 100 140.589 36.178 -20.109 1.00 27.70 C ATOM 678 CG PRO A 100 141.382 34.875 -20.065 1.00 27.75 C ATOM 679 CD PRO A 100 140.484 33.969 -19.322 1.00 26.12 C ATOM 680 N CYS A 101 139.200 34.945 -22.678 1.00 34.08 N ATOM 681 CA CYS A 101 138.827 35.074 -24.082 1.00 40.79 C ATOM 682 C CYS A 101 137.980 33.968 -24.697 1.00 46.10 C ATOM 683 O CYS A 101 138.386 32.802 -24.774 1.00 48.78 O ATOM 684 CB CYS A 101 140.066 35.249 -24.930 1.00 39.94 C ATOM 685 SG CYS A 101 141.039 36.676 -24.519 1.00 44.90 S ATOM 686 N GLN A 102 136.814 34.342 -25.199 1.00 52.41 N ATOM 687 CA GLN A 102 135.984 33.343 -25.826 1.00 57.68 C ATOM 688 C GLN A 102 136.564 33.224 -27.247 1.00 59.52 C ATOM 689 O GLN A 102 136.710 32.116 -27.769 1.00 60.62 O ATOM 690 CB GLN A 102 134.503 33.763 -25.796 1.00 59.89 C ATOM 691 CG GLN A 102 133.525 32.641 -25.367 1.00 61.98 C ATOM 692 CD GLN A 102 133.596 32.274 -23.881 1.00 64.75 C ATOM 693 OE1 GLN A 102 134.541 31.621 -23.407 1.00 65.12 O ATOM 694 NE2 GLN A 102 132.565 32.664 -23.145 1.00 65.07 N ATOM 695 N ARG A 103 137.022 34.356 -27.796 1.00 60.57 N ATOM 696 CA ARG A 103 137.613 34.409 -29.140 1.00 61.59 C ATOM 697 C ARG A 103 138.560 35.609 -29.387 1.00 63.50 C ATOM 698 O ARG A 103 138.672 36.508 -28.548 1.00 63.76 O ATOM 699 CB ARG A 103 136.504 34.388 -30.200 1.00 59.24 C ATOM 700 N GLU A 104 139.262 35.539 -30.527 1.00 66.69 N ATOM 701 CA GLU A 104 140.233 36.502 -31.106 1.00 70.55 C ATOM 702 C GLU A 104 141.344 35.674 -31.722 1.00 74.59 C ATOM 703 O GLU A 104 141.116 34.526 -32.110 1.00 74.13 O ATOM 704 CB GLU A 104 140.844 37.523 -30.129 1.00 70.37 C ATOM 705 CG GLU A 104 142.194 38.109 -30.655 1.00 70.82 C ATOM 706 CD GLU A 104 142.312 39.640 -30.624 1.00 70.34 C ATOM 707 OE1 GLU A 104 141.556 40.336 -31.332 1.00 70.07 O ATOM 708 OE2 GLU A 104 143.212 40.156 -29.930 1.00 70.09 O ATOM 709 N THR A 105 140.954 35.709 -33.677 1.00 81.65 N ATOM 710 CA THR A 105 141.464 34.824 -34.784 1.00 87.35 C ATOM 711 C THR A 105 142.067 35.652 -36.007 1.00 90.13 C ATOM 712 O THR A 105 142.365 36.897 -35.846 1.00 90.21 O ATOM 713 CB THR A 105 140.210 33.881 -35.242 1.00 88.59 C ATOM 714 OG1 THR A 105 138.945 34.518 -34.900 1.00 91.31 O ATOM 715 CG2 THR A 105 140.258 32.431 -34.596 1.00 88.63 C ATOM 716 N PRO A 106 142.138 35.039 -37.260 1.00 92.17 N ATOM 717 CA PRO A 106 142.707 35.754 -38.453 1.00 93.63 C ATOM 718 C PRO A 106 142.790 37.327 -38.651 1.00 94.86 C ATOM 719 O PRO A 106 141.880 37.952 -39.325 1.00 95.77 O ATOM 720 CB PRO A 106 141.911 35.133 -39.627 1.00 93.20 C ATOM 721 CG PRO A 106 141.846 33.701 -39.239 1.00 92.26 C ATOM 722 CD PRO A 106 141.618 33.710 -37.688 1.00 91.68 C ATOM 723 N GLU A 107 143.884 37.954 -38.169 1.00 95.05 N ATOM 724 CA GLU A 107 144.098 39.400 -38.363 1.00 95.21 C ATOM 725 C GLU A 107 142.929 40.384 -38.107 1.00 95.40 C ATOM 726 O GLU A 107 141.917 40.078 -37.440 1.00 95.78 O ATOM 727 CB GLU A 107 144.685 39.655 -39.759 1.00 94.25 C ATOM 728 N GLY A 108 143.050 41.558 -38.708 1.00 95.84 N ATOM 729 CA GLY A 108 142.069 42.606 -38.482 1.00 96.19 C ATOM 730 C GLY A 108 142.831 43.580 -37.558 1.00 96.70 C ATOM 731 O GLY A 108 144.083 43.792 -37.695 1.00 96.78 O ATOM 732 N ALA A 109 142.104 44.147 -36.585 1.00 95.66 N ATOM 733 CA ALA A 109 142.717 45.087 -35.625 1.00 93.55 C ATOM 734 C ALA A 109 142.830 44.271 -34.326 1.00 90.80 C ATOM 735 O ALA A 109 142.545 43.036 -34.375 1.00 91.97 O ATOM 736 CB ALA A 109 141.813 46.324 -35.454 1.00 94.49 C ATOM 737 N GLU A 110 143.211 44.872 -33.178 1.00 86.58 N ATOM 738 CA GLU A 110 143.303 43.963 -32.004 1.00 82.70 C ATOM 739 C GLU A 110 143.579 44.490 -30.581 1.00 78.42 C ATOM 740 O GLU A 110 143.296 45.670 -30.268 1.00 78.66 O ATOM 741 CB GLU A 110 144.364 42.852 -32.341 1.00 83.97 C ATOM 742 N ALA A 111 144.270 43.452 -29.371 1.00 72.29 N ATOM 743 CA ALA A 111 145.294 44.198 -28.632 1.00 66.49 C ATOM 744 C ALA A 111 144.734 45.116 -27.531 1.00 61.84 C ATOM 745 O ALA A 111 145.439 45.997 -27.011 1.00 62.47 O ATOM 746 CB ALA A 111 146.177 45.003 -29.601 1.00 66.89 C ATOM 747 N LYS A 112 143.448 44.955 -27.233 1.00 55.77 N ATOM 748 CA LYS A 112 142.796 45.729 -26.176 1.00 49.52 C ATOM 749 C LYS A 112 143.017 45.015 -24.827 1.00 44.66 C ATOM 750 O LYS A 112 142.829 43.798 -24.721 1.00 41.76 O ATOM 751 CB LYS A 112 141.287 45.926 -26.466 1.00 49.12 C ATOM 752 CG LYS A 112 140.665 44.917 -27.424 1.00 48.61 C ATOM 753 CD LYS A 112 140.797 43.504 -26.875 1.00 48.10 C ATOM 754 CE LYS A 112 140.826 42.448 -27.968 1.00 46.57 C ATOM 755 NZ LYS A 112 140.954 41.129 -27.321 1.00 45.20 N ATOM 756 N PRO A 113 143.527 45.740 -23.817 1.00 40.92 N ATOM 757 CA PRO A 113 143.751 45.103 -22.513 1.00 38.66 C ATOM 758 C PRO A 113 142.431 44.747 -21.836 1.00 34.21 C ATOM 759 O PRO A 113 141.413 45.438 -21.990 1.00 33.86 O ATOM 760 CB PRO A 113 144.523 46.171 -21.722 1.00 39.82 C ATOM 761 CG PRO A 113 144.008 47.451 -22.300 1.00 39.92 C ATOM 762 CD PRO A 113 143.990 47.137 -23.802 1.00 40.85 C ATOM 763 N TRP A 114 142.460 43.682 -21.055 1.00 27.41 N ATOM 764 CA TRP A 114 141.263 43.265 -20.375 1.00 21.71 C ATOM 765 C TRP A 114 141.659 43.034 -18.939 1.00 19.51 C ATOM 766 O TRP A 114 142.835 42.812 -18.674 1.00 17.22 O ATOM 767 CB TRP A 114 140.667 41.999 -21.030 1.00 18.83 C ATOM 768 CG TRP A 114 141.609 40.863 -21.269 1.00 17.27 C ATOM 769 CD1 TRP A 114 142.200 40.501 -22.466 1.00 18.02 C ATOM 770 CD2 TRP A 114 142.067 39.918 -20.289 1.00 18.20 C ATOM 771 NE1 TRP A 114 142.996 39.395 -22.278 1.00 16.57 N ATOM 772 CE2 TRP A 114 142.932 39.016 -20.957 1.00 17.54 C ATOM 773 CE3 TRP A 114 141.834 39.745 -18.908 1.00 13.25 C ATOM 774 CZ2 TRP A 114 143.572 37.961 -20.285 1.00 19.73 C ATOM 775 CZ3 TRP A 114 142.470 38.697 -18.238 1.00 10.85 C ATOM 776 CH2 TRP A 114 143.330 37.821 -18.929 1.00 15.22 C ATOM 777 N TYR A 115 140.707 43.181 -18.010 1.00 17.91 N ATOM 778 CA TYR A 115 140.948 42.939 -16.596 1.00 13.28 C ATOM 779 C TYR A 115 139.891 42.001 -16.076 1.00 12.72 C ATOM 780 O TYR A 115 138.726 42.072 -16.480 1.00 14.81 O ATOM 781 CB TYR A 115 140.843 44.191 -15.811 1.00 11.84 C ATOM 782 CG TYR A 115 141.950 45.092 -16.053 1.00 14.28 C ATOM 783 CD1 TYR A 115 141.934 45.951 -17.151 1.00 16.77 C ATOM 784 CD2 TYR A 115 143.009 45.131 -15.163 1.00 13.80 C ATOM 785 CE1 TYR A 115 142.963 46.846 -17.357 1.00 21.10 C ATOM 786 CE2 TYR A 115 144.038 46.005 -15.341 1.00 18.22 C ATOM 787 CZ TYR A 115 144.023 46.875 -16.436 1.00 21.70 C ATOM 788 OH TYR A 115 145.046 47.795 -16.581 1.00 25.62 O ATOM 789 N GLU A 116 140.303 41.156 -15.132 1.00 13.08 N ATOM 790 CA GLU A 116 139.438 40.167 -14.538 1.00 12.20 C ATOM 791 C GLU A 116 139.799 39.901 -13.072 1.00 12.50 C ATOM 792 O GLU A 116 140.875 39.349 -12.773 1.00 9.75 O ATOM 793 CB GLU A 116 139.552 38.836 -15.291 1.00 18.67 C ATOM 794 CG GLU A 116 139.029 38.844 -16.696 1.00 18.84 C ATOM 795 CD GLU A 116 137.532 38.956 -16.781 1.00 22.77 C ATOM 796 OE1 GLU A 116 136.854 39.311 -15.797 1.00 19.57 O ATOM 797 OE2 GLU A 116 137.009 38.696 -17.881 1.00 28.82 O ATOM 798 N PRO A 117 138.910 40.327 -12.143 1.00 12.52 N ATOM 799 CA PRO A 117 139.120 40.117 -10.697 1.00 13.93 C ATOM 800 C PRO A 117 138.445 38.779 -10.240 1.00 13.59 C ATOM 801 O PRO A 117 137.480 38.324 -10.845 1.00 12.95 O ATOM 802 CB PRO A 117 138.454 41.352 -10.053 1.00 12.17 C ATOM 803 CG PRO A 117 137.279 41.641 -11.010 1.00 10.30 C ATOM 804 CD PRO A 117 137.718 41.176 -12.408 1.00 10.60 C ATOM 805 N ILE A 118 139.002 38.098 -9.241 1.00 13.57 N ATOM 806 CA ILE A 118 138.329 36.902 -8.711 1.00 11.65 C ATOM 807 C ILE A 118 138.365 37.112 -7.207 1.00 11.47 C ATOM 808 O ILE A 118 139.392 37.556 -6.727 1.00 12.50 O ATOM 809 CB ILE A 118 139.034 35.558 -9.058 1.00 13.40 C ATOM 810 CG1 ILE A 118 139.049 35.329 -10.576 1.00 13.37 C ATOM 811 CG2 ILE A 118 138.240 34.397 -8.420 1.00 10.68 C ATOM 812 CD1 ILE A 118 139.757 33.996 -11.002 1.00 16.92 C ATOM 813 N TYR A 119 137.239 36.915 -6.513 1.00 11.48 N ATOM 814 CA TYR A 119 137.134 37.025 -5.049 1.00 10.08 C ATOM 815 C TYR A 119 136.712 35.635 -4.449 1.00 10.55 C ATOM 816 O TYR A 119 135.822 34.952 -4.972 1.00 12.30 O ATOM 817 CB TYR A 119 136.095 38.093 -4.645 1.00 10.67 C ATOM 818 CG TYR A 119 136.150 38.438 -3.177 1.00 10.16 C ATOM 819 CD1 TYR A 119 137.016 39.436 -2.704 1.00 10.32 C ATOM 820 CD2 TYR A 119 135.386 37.741 -2.249 1.00 10.91 C ATOM 821 CE1 TYR A 119 137.129 39.733 -1.317 1.00 13.12 C ATOM 822 CE2 TYR A 119 135.489 38.024 -0.864 1.00 11.39 C ATOM 823 CZ TYR A 119 136.362 39.017 -0.398 1.00 12.66 C ATOM 824 OH TYR A 119 136.488 39.251 0.965 1.00 9.71 O ATOM 825 N LEU A 120 137.341 35.242 -3.343 1.00 8.03 N ATOM 826 CA LEU A 120 137.031 33.992 -2.648 1.00 10.64 C ATOM 827 C LEU A 120 136.903 34.362 -1.162 1.00 10.02 C ATOM 828 O LEU A 120 137.649 35.218 -0.679 1.00 10.90 O ATOM 829 CB LEU A 120 138.198 33.041 -2.805 1.00 13.66 C ATOM 830 CG LEU A 120 138.351 31.970 -3.879 1.00 16.92 C ATOM 831 CD1 LEU A 120 137.585 32.237 -5.130 1.00 19.17 C ATOM 832 CD2 LEU A 120 139.795 31.760 -4.108 1.00 14.58 C ATOM 833 N GLY A 121 135.950 33.777 -0.440 1.00 11.07 N ATOM 834 CA GLY A 121 135.812 34.083 0.990 1.00 9.55 C ATOM 835 C GLY A 121 134.894 33.099 1.683 1.00 7.39 C ATOM 836 O GLY A 121 133.918 32.701 1.080 1.00 11.47 O ATOM 837 N GLY A 122 135.266 32.596 2.868 1.00 8.95 N ATOM 838 CA GLY A 122 134.416 31.650 3.578 1.00 10.35 C ATOM 839 C GLY A 122 134.859 31.421 5.013 1.00 11.54 C ATOM 840 O GLY A 122 135.983 31.778 5.356 1.00 12.43 O ATOM 841 N VAL A 123 134.005 30.793 5.822 1.00 7.76 N ATOM 842 CA VAL A 123 134.295 30.527 7.248 1.00 10.38 C ATOM 843 C VAL A 123 134.631 29.069 7.456 1.00 11.59 C ATOM 844 O VAL A 123 133.854 28.202 7.051 1.00 13.11 O ATOM 845 CB VAL A 123 133.101 30.924 8.138 1.00 10.65 C ATOM 846 CG1 VAL A 123 133.312 30.485 9.603 1.00 11.84 C ATOM 847 CG2 VAL A 123 132.925 32.412 8.072 1.00 11.48 C ATOM 848 N PHE A 124 135.782 28.803 8.086 1.00 11.38 N ATOM 849 CA PHE A 124 136.265 27.432 8.285 1.00 12.17 C ATOM 850 C PHE A 124 136.835 27.118 9.658 1.00 13.82 C ATOM 851 O PHE A 124 137.458 27.970 10.287 1.00 13.27 O ATOM 852 CB PHE A 124 137.338 27.096 7.216 1.00 14.08 C ATOM 853 CG PHE A 124 136.847 27.241 5.767 1.00 11.98 C ATOM 854 CD1 PHE A 124 136.884 28.479 5.111 1.00 14.47 C ATOM 855 CD2 PHE A 124 136.356 26.133 5.065 1.00 13.95 C ATOM 856 CE1 PHE A 124 136.440 28.610 3.788 1.00 14.57 C ATOM 857 CE2 PHE A 124 135.909 26.249 3.738 1.00 12.52 C ATOM 858 CZ PHE A 124 135.950 27.486 3.105 1.00 9.95 C ATOM 859 N GLN A 125 136.625 25.876 10.100 1.00 13.56 N ATOM 860 CA GLN A 125 137.141 25.379 11.388 1.00 12.70 C ATOM 861 C GLN A 125 138.526 24.827 11.114 1.00 13.91 C ATOM 862 O GLN A 125 138.692 23.898 10.324 1.00 12.60 O ATOM 863 CB GLN A 125 136.256 24.286 11.969 1.00 15.58 C ATOM 864 CG GLN A 125 136.746 23.711 13.299 1.00 22.63 C ATOM 865 CD GLN A 125 136.333 24.529 14.512 1.00 28.47 C ATOM 866 OE1 GLN A 125 135.219 24.384 15.024 1.00 35.75 O ATOM 867 NE2 GLN A 125 137.233 25.374 14.998 1.00 32.26 N ATOM 868 N LEU A 126 139.512 25.483 11.721 1.00 15.10 N ATOM 869 CA LEU A 126 140.922 25.165 11.565 1.00 18.02 C ATOM 870 C LEU A 126 141.492 24.763 12.909 1.00 18.46 C ATOM 871 O LEU A 126 140.898 25.068 13.933 1.00 16.37 O ATOM 872 CB LEU A 126 141.686 26.392 11.015 1.00 17.52 C ATOM 873 CG LEU A 126 141.195 26.964 9.685 1.00 16.72 C ATOM 874 CD1 LEU A 126 142.183 28.035 9.229 1.00 16.79 C ATOM 875 CD2 LEU A 126 141.123 25.853 8.667 1.00 13.83 C ATOM 876 N GLU A 127 142.628 24.070 12.871 1.00 21.14 N ATOM 877 CA GLU A 127 143.348 23.591 14.042 1.00 24.34 C ATOM 878 C GLU A 127 144.648 24.364 14.073 1.00 24.58 C ATOM 879 O GLU A 127 145.098 24.819 13.040 1.00 25.10 O ATOM 880 CB GLU A 127 143.715 22.127 13.878 1.00 26.09 C ATOM 881 CG GLU A 127 142.592 21.161 13.702 1.00 34.51 C ATOM 882 CD GLU A 127 143.093 19.770 13.194 1.00 40.22 C ATOM 883 OE1 GLU A 127 144.315 19.600 12.902 1.00 43.77 O ATOM 884 OE2 GLU A 127 142.253 18.847 13.051 1.00 40.57 O ATOM 885 N LYS A 128 145.273 24.491 15.240 1.00 24.50 N ATOM 886 CA LYS A 128 146.557 25.180 15.327 1.00 25.01 C ATOM 887 C LYS A 128 147.618 24.473 14.446 1.00 23.06 C ATOM 888 O LYS A 128 147.774 23.244 14.483 1.00 22.50 O ATOM 889 CB LYS A 128 147.077 25.189 16.778 1.00 27.04 C ATOM 890 CG LYS A 128 148.592 25.483 16.859 1.00 27.48 C ATOM 891 CD LYS A 128 149.237 24.865 18.062 1.00 34.45 C ATOM 892 CE LYS A 128 149.595 25.928 19.106 1.00 36.05 C ATOM 893 NZ LYS A 128 149.942 25.334 20.441 1.00 37.00 N ATOM 894 N GLY A 129 148.407 25.260 13.725 1.00 20.68 N ATOM 895 CA GLY A 129 149.452 24.684 12.889 1.00 22.11 C ATOM 896 C GLY A 129 149.089 24.481 11.431 1.00 21.56 C ATOM 897 O GLY A 129 149.985 24.284 10.588 1.00 19.83 O ATOM 898 N ASP A 130 147.783 24.493 11.139 1.00 21.38 N ATOM 899 CA ASP A 130 147.297 24.355 9.774 1.00 18.41 C ATOM 900 C ASP A 130 147.944 25.445 8.947 1.00 16.89 C ATOM 901 O ASP A 130 148.225 26.529 9.444 1.00 15.45 O ATOM 902 CB ASP A 130 145.774 24.512 9.707 1.00 18.00 C ATOM 903 CG ASP A 130 145.043 23.226 10.001 1.00 16.97 C ATOM 904 OD1 ASP A 130 145.660 22.179 10.288 1.00 21.79 O ATOM 905 OD2 ASP A 130 143.820 23.247 9.930 1.00 18.73 O ATOM 906 N ARG A 131 148.178 25.153 7.681 1.00 16.54 N ATOM 907 CA ARG A 131 148.779 26.110 6.774 1.00 20.89 C ATOM 908 C ARG A 131 147.813 26.400 5.651 1.00 19.92 C ATOM 909 O ARG A 131 147.163 25.486 5.120 1.00 20.50 O ATOM 910 CB ARG A 131 150.039 25.544 6.162 1.00 24.49 C ATOM 911 CG ARG A 131 151.200 25.583 7.080 1.00 34.08 C ATOM 912 CD ARG A 131 152.229 24.599 6.657 1.00 40.41 C ATOM 913 NE ARG A 131 153.393 24.781 7.504 1.00 50.20 N ATOM 914 CZ ARG A 131 154.364 25.653 7.255 1.00 53.51 C ATOM 915 NH1 ARG A 131 154.346 26.363 6.130 1.00 56.09 N ATOM 916 NH2 ARG A 131 155.381 25.766 8.104 1.00 55.90 N ATOM 917 N LEU A 132 147.733 27.669 5.278 1.00 18.92 N ATOM 918 CA LEU A 132 146.855 28.106 4.198 1.00 16.11 C ATOM 919 C LEU A 132 147.639 28.689 3.019 1.00 17.03 C ATOM 920 O LEU A 132 148.501 29.584 3.169 1.00 15.95 O ATOM 921 CB LEU A 132 145.843 29.143 4.714 1.00 13.19 C ATOM 922 CG LEU A 132 144.911 28.663 5.775 1.00 9.98 C ATOM 923 CD1 LEU A 132 144.331 29.836 6.403 1.00 13.44 C ATOM 924 CD2 LEU A 132 143.867 27.766 5.189 1.00 15.06 C ATOM 925 N SER A 133 147.252 28.252 1.832 1.00 15.91 N ATOM 926 CA SER A 133 147.864 28.741 0.616 1.00 18.56 C ATOM 927 C SER A 133 146.816 29.408 -0.323 1.00 14.84 C ATOM 928 O SER A 133 145.706 28.909 -0.439 1.00 16.32 O ATOM 929 CB SER A 133 148.477 27.543 -0.094 1.00 18.21 C ATOM 930 OG SER A 133 149.563 27.955 -0.882 1.00 27.00 O ATOM 931 N ALA A 134 147.125 30.572 -0.880 1.00 12.26 N ATOM 932 CA ALA A 134 146.255 31.234 -1.857 1.00 12.13 C ATOM 933 C ALA A 134 147.136 31.182 -3.098 1.00 15.17 C ATOM 934 O ALA A 134 148.187 31.864 -3.169 1.00 14.98 O ATOM 935 CB ALA A 134 146.005 32.627 -1.483 1.00 14.25 C ATOM 936 N GLU A 135 146.659 30.447 -4.101 1.00 14.49 N ATOM 937 CA GLU A 135 147.413 30.191 -5.310 1.00 14.62 C ATOM 938 C GLU A 135 146.696 30.396 -6.614 1.00 10.52 C ATOM 939 O GLU A 135 145.484 30.224 -6.687 1.00 10.35 O ATOM 940 CB GLU A 135 147.829 28.737 -5.285 1.00 16.30 C ATOM 941 CG GLU A 135 148.645 28.342 -4.086 1.00 19.37 C ATOM 942 CD GLU A 135 148.810 26.841 -3.993 1.00 22.13 C ATOM 943 OE1 GLU A 135 148.160 26.102 -4.753 1.00 32.17 O ATOM 944 OE2 GLU A 135 149.578 26.366 -3.149 1.00 28.78 O ATOM 945 N ILE A 136 147.447 30.838 -7.622 1.00 12.41 N ATOM 946 CA ILE A 136 146.933 31.017 -8.993 1.00 11.83 C ATOM 947 C ILE A 136 147.713 30.153 -10.016 1.00 13.72 C ATOM 948 O ILE A 136 148.868 29.819 -9.793 1.00 12.90 O ATOM 949 CB ILE A 136 146.970 32.492 -9.429 1.00 14.35 C ATOM 950 CG1 ILE A 136 148.409 33.023 -9.368 1.00 15.26 C ATOM 951 CG2 ILE A 136 146.006 33.303 -8.565 1.00 12.94 C ATOM 952 CD1 ILE A 136 148.644 34.160 -10.201 1.00 19.85 C ATOM 953 N ASN A 137 147.124 29.819 -11.157 1.00 10.76 N ATOM 954 CA ASN A 137 147.871 29.031 -12.136 1.00 12.31 C ATOM 955 C ASN A 137 148.844 29.859 -12.976 1.00 10.82 C ATOM 956 O ASN A 137 149.952 29.409 -13.230 1.00 14.19 O ATOM 957 CB ASN A 137 146.943 28.202 -13.050 1.00 13.50 C ATOM 958 CG ASN A 137 145.982 29.061 -13.909 1.00 17.42 C ATOM 959 OD1 ASN A 137 145.659 30.213 -13.564 1.00 17.90 O ATOM 960 ND2 ASN A 137 145.503 28.474 -15.024 1.00 17.14 N ATOM 961 N ARG A 138 148.476 31.083 -13.345 1.00 9.75 N ATOM 962 CA ARG A 138 149.366 31.896 -14.167 1.00 11.53 C ATOM 963 C ARG A 138 149.776 33.240 -13.532 1.00 13.51 C ATOM 964 O ARG A 138 149.137 34.287 -13.757 1.00 13.12 O ATOM 965 CB ARG A 138 148.723 32.117 -15.530 1.00 11.98 C ATOM 966 CG ARG A 138 148.431 30.839 -16.363 1.00 15.10 C ATOM 967 CD ARG A 138 149.717 30.214 -16.977 1.00 16.37 C ATOM 968 NE ARG A 138 150.477 31.138 -17.856 1.00 20.70 N ATOM 969 CZ ARG A 138 150.373 31.246 -19.198 1.00 17.21 C ATOM 970 NH1 ARG A 138 149.520 30.488 -19.884 1.00 14.90 N ATOM 971 NH2 ARG A 138 151.158 32.109 -19.859 1.00 15.65 N ATOM 972 N PRO A 139 150.864 33.233 -12.726 1.00 15.85 N ATOM 973 CA PRO A 139 151.341 34.450 -12.070 1.00 16.17 C ATOM 974 C PRO A 139 151.777 35.498 -13.046 1.00 16.86 C ATOM 975 O PRO A 139 151.943 36.658 -12.673 1.00 18.12 O ATOM 976 CB PRO A 139 152.491 33.957 -11.202 1.00 14.86 C ATOM 977 CG PRO A 139 152.915 32.693 -11.886 1.00 21.02 C ATOM 978 CD PRO A 139 151.607 32.066 -12.223 1.00 14.27 C ATOM 979 N ASP A 140 151.978 35.082 -14.293 1.00 15.58 N ATOM 980 CA ASP A 140 152.395 36.004 -15.351 1.00 16.68 C ATOM 981 C ASP A 140 151.242 36.844 -15.906 1.00 13.10 C ATOM 982 O ASP A 140 151.471 37.748 -16.692 1.00 14.78 O ATOM 983 CB ASP A 140 153.173 35.270 -16.485 1.00 16.07 C ATOM 984 CG ASP A 140 152.413 34.080 -17.080 1.00 17.87 C ATOM 985 OD1 ASP A 140 151.609 33.411 -16.391 1.00 15.77 O ATOM 986 OD2 ASP A 140 152.630 33.820 -18.277 1.00 23.51 O ATOM 987 N TYR A 141 150.021 36.571 -15.456 1.00 10.86 N ATOM 988 CA TYR A 141 148.853 37.335 -15.883 1.00 13.66 C ATOM 989 C TYR A 141 148.377 38.237 -14.732 1.00 14.58 C ATOM 990 O TYR A 141 147.396 38.951 -14.879 1.00 15.33 O ATOM 991 CB TYR A 141 147.679 36.412 -16.288 1.00 14.82 C ATOM 992 CG TYR A 141 147.694 35.953 -17.701 1.00 12.10 C ATOM 993 CD1 TYR A 141 148.440 34.863 -18.064 1.00 16.76 C ATOM 994 CD2 TYR A 141 146.970 36.611 -18.671 1.00 14.69 C ATOM 995 CE1 TYR A 141 148.473 34.413 -19.363 1.00 20.95 C ATOM 996 CE2 TYR A 141 146.984 36.177 -19.987 1.00 20.43 C ATOM 997 CZ TYR A 141 147.752 35.061 -20.327 1.00 23.10 C ATOM 998 OH TYR A 141 147.816 34.568 -21.613 1.00 22.16 O ATOM 999 N LEU A 142 149.062 38.222 -13.594 1.00 16.72 N ATOM 1000 CA LEU A 142 148.624 39.051 -12.488 1.00 19.03 C ATOM 1001 C LEU A 142 148.908 40.523 -12.686 1.00 23.10 C ATOM 1002 O LEU A 142 149.821 40.924 -13.432 1.00 22.49 O ATOM 1003 CB LEU A 142 149.267 38.614 -11.171 1.00 15.87 C ATOM 1004 CG LEU A 142 148.660 37.477 -10.355 1.00 17.46 C ATOM 1005 CD1 LEU A 142 149.556 37.281 -9.137 1.00 19.75 C ATOM 1006 CD2 LEU A 142 147.210 37.784 -9.909 1.00 16.31 C ATOM 1007 N ASP A 143 148.046 41.321 -12.060 1.00 22.61 N ATOM 1008 CA ASP A 143 148.189 42.752 -12.054 1.00 23.51 C ATOM 1009 C ASP A 143 148.118 43.270 -10.600 1.00 22.94 C ATOM 1010 O ASP A 143 147.077 43.184 -9.954 1.00 22.01 O ATOM 1011 CB ASP A 143 147.110 43.391 -12.915 1.00 23.96 C ATOM 1012 CG ASP A 143 147.323 44.879 -13.111 1.00 27.00 C ATOM 1013 OD1 ASP A 143 148.461 45.353 -13.008 1.00 28.49 O ATOM 1014 OD2 ASP A 143 146.347 45.593 -13.381 1.00 30.38 O ATOM 1015 N PHE A 144 149.249 43.682 -10.039 1.00 25.83 N ATOM 1016 CA PHE A 144 149.265 44.264 -8.687 1.00 30.40 C ATOM 1017 C PHE A 144 149.961 45.599 -8.840 1.00 33.28 C ATOM 1018 O PHE A 144 150.579 46.118 -7.902 1.00 35.56 O ATOM 1019 CB PHE A 144 149.962 43.394 -7.612 1.00 31.48 C ATOM 1020 CG PHE A 144 151.122 42.564 -8.113 1.00 29.63 C ATOM 1021 CD1 PHE A 144 152.310 43.152 -8.522 1.00 28.05 C ATOM 1022 CD2 PHE A 144 151.010 41.180 -8.188 1.00 30.50 C ATOM 1023 CE1 PHE A 144 153.356 42.374 -8.997 1.00 32.18 C ATOM 1024 CE2 PHE A 144 152.057 40.399 -8.663 1.00 32.03 C ATOM 1025 CZ PHE A 144 153.227 40.997 -9.066 1.00 32.31 C ATOM 1026 N ALA A 145 149.826 46.134 -10.055 1.00 32.57 N ATOM 1027 CA ALA A 145 150.380 47.410 -10.467 1.00 32.42 C ATOM 1028 C ALA A 145 150.062 48.455 -9.439 1.00 35.45 C ATOM 1029 O ALA A 145 150.689 49.519 -9.394 1.00 35.79 O ATOM 1030 CB ALA A 145 149.771 47.832 -11.769 1.00 32.80 C ATOM 1031 N GLU A 146 149.046 48.180 -8.636 1.00 35.09 N ATOM 1032 CA GLU A 146 148.665 49.124 -7.613 1.00 33.95 C ATOM 1033 C GLU A 146 147.642 48.588 -6.646 1.00 30.04 C ATOM 1034 O GLU A 146 147.219 47.438 -6.734 1.00 28.78 O ATOM 1035 CB GLU A 146 148.084 50.373 -8.295 1.00 34.26 C ATOM 1036 N SER A 147 147.439 49.377 -5.606 1.00 28.85 N ATOM 1037 CA SER A 147 146.342 49.177 -4.682 1.00 29.39 C ATOM 1038 C SER A 147 146.059 47.929 -3.889 1.00 27.62 C ATOM 1039 O SER A 147 146.935 47.206 -3.432 1.00 33.54 O ATOM 1040 CB SER A 147 145.092 49.522 -5.476 1.00 29.12 C ATOM 1041 OG SER A 147 144.054 50.040 -4.675 1.00 37.21 O ATOM 1042 N GLY A 148 144.772 47.786 -3.637 1.00 26.24 N ATOM 1043 CA GLY A 148 144.258 46.676 -2.911 1.00 20.01 C ATOM 1044 C GLY A 148 143.746 45.780 -3.976 1.00 12.10 C ATOM 1045 O GLY A 148 142.638 45.320 -3.849 1.00 11.21 O ATOM 1046 N GLN A 149 144.549 45.532 -5.014 1.00 13.54 N ATOM 1047 CA GLN A 149 144.171 44.633 -6.124 1.00 11.77 C ATOM 1048 C GLN A 149 144.359 43.109 -5.883 1.00 11.26 C ATOM 1049 O GLN A 149 143.589 42.308 -6.410 1.00 11.23 O ATOM 1050 CB GLN A 149 144.934 45.021 -7.393 1.00 13.29 C ATOM 1051 CG GLN A 149 144.566 46.376 -7.972 1.00 18.69 C ATOM 1052 CD GLN A 149 145.250 46.657 -9.316 1.00 17.78 C ATOM 1053 OE1 GLN A 149 144.912 47.622 -10.016 1.00 21.20 O ATOM 1054 NE2 GLN A 149 146.191 45.798 -9.692 1.00 19.36 N ATOM 1055 N VAL A 150 145.392 42.720 -5.121 1.00 12.06 N ATOM 1056 CA VAL A 150 145.710 41.314 -4.824 1.00 10.98 C ATOM 1057 C VAL A 150 145.957 41.267 -3.326 1.00 11.31 C ATOM 1058 O VAL A 150 146.863 41.947 -2.854 1.00 10.87 O ATOM 1059 CB VAL A 150 147.024 40.862 -5.575 1.00 8.44 C ATOM 1060 CG1 VAL A 150 147.249 39.380 -5.414 1.00 7.85 C ATOM 1061 CG2 VAL A 150 146.910 41.187 -7.092 1.00 10.42 C ATOM 1062 N TYR A 151 145.188 40.443 -2.608 1.00 10.87 N ATOM 1063 CA TYR A 151 145.286 40.296 -1.156 1.00 7.76 C ATOM 1064 C TYR A 151 144.745 38.957 -0.686 1.00 6.81 C ATOM 1065 O TYR A 151 143.959 38.301 -1.369 1.00 9.17 O ATOM 1066 CB TYR A 151 144.553 41.428 -0.417 1.00 8.04 C ATOM 1067 CG TYR A 151 143.124 41.671 -0.878 1.00 10.04 C ATOM 1068 CD1 TYR A 151 142.086 40.891 -0.405 1.00 7.86 C ATOM 1069 CD2 TYR A 151 142.808 42.701 -1.796 1.00 12.17 C ATOM 1070 CE1 TYR A 151 140.796 41.123 -0.812 1.00 9.92 C ATOM 1071 CE2 TYR A 151 141.491 42.938 -2.221 1.00 9.29 C ATOM 1072 CZ TYR A 151 140.494 42.144 -1.718 1.00 8.74 C ATOM 1073 OH TYR A 151 139.173 42.363 -2.079 1.00 10.19 O ATOM 1074 N PHE A 152 145.192 38.571 0.498 1.00 8.63 N ATOM 1075 CA PHE A 152 144.838 37.309 1.148 1.00 7.60 C ATOM 1076 C PHE A 152 144.780 37.626 2.659 1.00 7.28 C ATOM 1077 O PHE A 152 145.731 38.199 3.218 1.00 6.24 O ATOM 1078 CB PHE A 152 145.958 36.313 0.775 1.00 7.78 C ATOM 1079 CG PHE A 152 145.894 34.920 1.417 1.00 12.16 C ATOM 1080 CD1 PHE A 152 144.683 34.285 1.800 1.00 12.65 C ATOM 1081 CD2 PHE A 152 147.102 34.200 1.557 1.00 11.05 C ATOM 1082 CE1 PHE A 152 144.685 32.931 2.319 1.00 11.97 C ATOM 1083 CE2 PHE A 152 147.114 32.870 2.062 1.00 11.38 C ATOM 1084 CZ PHE A 152 145.905 32.232 2.444 1.00 9.60 C ATOM 1085 N GLY A 153 143.667 37.324 3.310 1.00 9.92 N ATOM 1086 CA GLY A 153 143.585 37.569 4.747 1.00 11.12 C ATOM 1087 C GLY A 153 142.841 36.501 5.519 1.00 10.83 C ATOM 1088 O GLY A 153 142.167 35.655 4.950 1.00 12.36 O ATOM 1089 N ILE A 154 142.986 36.523 6.838 1.00 13.35 N ATOM 1090 CA ILE A 154 142.265 35.600 7.725 1.00 13.98 C ATOM 1091 C ILE A 154 142.077 36.328 9.036 1.00 12.09 C ATOM 1092 O ILE A 154 142.904 37.162 9.396 1.00 14.29 O ATOM 1093 CB ILE A 154 142.987 34.219 8.090 1.00 16.58 C ATOM 1094 CG1 ILE A 154 144.222 34.423 8.963 1.00 14.91 C ATOM 1095 CG2 ILE A 154 143.340 33.376 6.845 1.00 20.27 C ATOM 1096 CD1 ILE A 154 144.680 33.112 9.614 1.00 21.92 C ATOM 1097 N ILE A 155 140.993 36.032 9.728 1.00 12.24 N ATOM 1098 CA ILE A 155 140.701 36.628 11.031 1.00 11.73 C ATOM 1099 C ILE A 155 139.934 35.578 11.866 1.00 11.73 C ATOM 1100 O ILE A 155 138.996 34.912 11.359 1.00 9.05 O ATOM 1101 CB ILE A 155 139.934 37.999 10.911 1.00 11.44 C ATOM 1102 CG1 ILE A 155 139.553 38.515 12.300 1.00 14.11 C ATOM 1103 CG2 ILE A 155 138.708 37.888 10.030 1.00 14.33 C ATOM 1104 CD1 ILE A 155 140.080 39.930 12.603 1.00 18.47 C ATOM 1105 N ALA A 156 140.400 35.341 13.094 1.00 12.07 N ATOM 1106 CA ALA A 156 139.724 34.378 13.960 1.00 14.71 C ATOM 1107 C ALA A 156 138.398 34.995 14.392 1.00 17.52 C ATOM 1108 O ALA A 156 138.340 36.180 14.727 1.00 17.55 O ATOM 1109 CB ALA A 156 140.570 34.035 15.142 1.00 13.77 C ATOM 1110 N LEU A 157 137.334 34.202 14.295 1.00 21.24 N ATOM 1111 CA LEU A 157 135.967 34.622 14.639 1.00 27.30 C ATOM 1112 C LEU A 157 135.522 34.202 16.044 1.00 29.11 C ATOM 1113 CB LEU A 157 134.955 34.050 13.633 1.00 30.48 C ATOM 1114 CG LEU A 157 135.004 34.466 12.159 1.00 32.78 C ATOM 1115 CD1 LEU A 157 133.788 33.891 11.444 1.00 31.95 C ATOM 1116 CD2 LEU A 157 134.976 35.991 12.040 1.00 35.27 C ATOM 1117 OXT LEU A 157 134.446 34.662 16.457 1.00 31.94 O TER 1118 LEU A 157 HETATM 1119 O HOH 201 137.069 41.771 -6.850 1.00 17.83 O HETATM 1120 O HOH 202 134.516 36.472 -8.339 1.00 19.46 O HETATM 1121 O HOH 204 145.132 25.531 -11.730 1.00 32.55 O HETATM 1122 O HOH 205 144.666 28.030 -8.681 1.00 16.62 O HETATM 1123 O HOH 206 145.999 26.779 -3.125 1.00 21.29 O HETATM 1124 O HOH 207 149.919 31.401 -0.735 1.00 15.23 O HETATM 1125 O HOH 208 155.666 26.973 -0.378 1.00 46.78 O HETATM 1126 O HOH 209 151.921 28.765 -1.919 1.00 28.44 O HETATM 1127 O HOH 210 150.433 31.196 -6.749 1.00 16.68 O HETATM 1128 O HOH 211 147.899 47.948 9.515 1.00 17.19 O HETATM 1129 O HOH 212 145.211 47.227 8.546 1.00 15.96 O HETATM 1130 O HOH 213 144.706 45.193 6.669 1.00 9.40 O HETATM 1131 O HOH 214 144.507 50.081 7.882 1.00 18.16 O HETATM 1132 O HOH 215 146.202 51.682 10.249 1.00 25.94 O HETATM 1133 O HOH 216 147.659 45.005 -5.373 1.00 22.32 O HETATM 1134 O HOH 217 145.917 44.434 -2.185 1.00 27.40 O HETATM 1135 O HOH 218 144.751 45.522 0.359 1.00 14.64 O HETATM 1136 O HOH 219 146.331 47.118 1.782 1.00 28.76 O HETATM 1137 O HOH 220 154.188 31.414 -15.920 1.00 32.81 O HETATM 1138 O HOH 221 155.223 31.090 -9.958 1.00 25.08 O HETATM 1139 O HOH 222 160.131 36.058 -8.682 1.00 33.75 O HETATM 1140 O HOH 223 156.028 35.122 1.212 1.00 23.18 O HETATM 1141 O HOH 224 156.810 33.593 3.329 1.00 17.90 O HETATM 1142 O HOH 225 131.548 26.688 18.681 1.00 51.58 O HETATM 1143 O HOH 226 139.719 21.261 14.235 1.00 33.22 O HETATM 1144 O HOH 227 138.199 31.513 16.287 1.00 28.45 O HETATM 1145 O HOH 228 151.999 42.522 -19.516 1.00 39.47 O HETATM 1146 O HOH 229 155.593 35.680 9.917 1.00 21.41 O HETATM 1147 O HOH 230 154.129 39.073 12.894 1.00 29.64 O HETATM 1148 O HOH 231 154.582 36.121 12.756 1.00 32.19 O HETATM 1149 O HOH 232 154.114 38.814 -17.897 1.00 26.17 O HETATM 1150 O HOH 233 153.958 38.932 -6.122 1.00 17.76 O HETATM 1151 O HOH 234 151.457 46.828 -5.607 1.00 35.17 O HETATM 1152 O HOH 235 151.071 50.634 9.434 1.00 30.11 O HETATM 1153 O HOH 236 152.883 23.313 10.011 1.00 34.98 O HETATM 1154 O HOH 237 139.672 31.590 -22.014 1.00 39.91 O HETATM 1155 O HOH 238 148.208 50.498 8.586 1.00 35.43 O HETATM 1156 O HOH 239 136.993 21.320 1.081 1.00 63.99 O HETATM 1157 O HOH 240 135.861 38.266 -31.914 1.00 34.44 O HETATM 1158 O HOH 241 144.105 22.014 17.148 1.00 33.48 O HETATM 1159 O HOH 242 158.385 48.495 5.435 1.00 23.41 O HETATM 1160 O HOH 243 158.241 40.897 2.047 1.00 40.82 O HETATM 1161 O HOH 244 167.036 38.524 8.384 1.00 87.86 O HETATM 1162 O HOH 245 145.907 38.427 -23.488 1.00 51.70 O HETATM 1163 O HOH 246 151.903 43.747 -12.234 1.00 27.51 O HETATM 1164 O HOH 247 152.055 53.152 -7.506 1.00 45.10 O HETATM 1165 O HOH 248 165.628 39.438 6.445 1.00 31.65 O HETATM 1166 O HOH 249 158.710 34.770 -6.387 1.00 30.31 O HETATM 1167 O HOH 250 162.568 40.773 -7.961 1.00 75.22 O HETATM 1168 O HOH 251 163.288 45.013 -7.285 1.00 48.22 O HETATM 1169 O HOH 252 153.343 30.821 -32.435 1.00 31.89 O HETATM 1170 O HOH 253 151.032 34.651 -28.310 1.00 50.45 O HETATM 1171 O HOH 254 153.664 38.706 -24.238 1.00 65.31 O HETATM 1172 O HOH 255 153.665 38.774 -13.000 1.00 35.47 O HETATM 1173 O HOH 256 159.158 44.270 -11.773 1.00 66.65 O HETATM 1174 O HOH 257 149.572 22.243 8.230 1.00 25.62 O HETATM 1175 O HOH 258 151.608 53.171 8.943 1.00 41.70 O HETATM 1176 O HOH 259 146.325 28.874 -25.979 1.00 43.62 O HETATM 1177 O HOH 260 141.897 33.449 -22.872 1.00 60.15 O HETATM 1178 O HOH 261 142.901 33.610 -33.680 1.00 32.13 O HETATM 1179 O HOH 262 142.993 26.074 -27.292 1.00 56.58 O HETATM 1180 O HOH 263 149.097 13.806 -1.263 1.00 37.20 O HETATM 1181 O HOH 264 143.952 19.577 4.867 1.00 34.68 O HETATM 1182 O HOH 265 146.180 25.248 -6.294 1.00 44.91 O HETATM 1183 O HOH 266 148.111 50.620 -3.136 1.00 55.61 O HETATM 1184 O HOH 267 144.093 13.465 10.360 1.00 64.38 O HETATM 1185 O HOH 268 141.577 14.676 13.168 1.00 54.76 O HETATM 1186 O HOH 269 137.019 17.606 19.854 1.00 33.36 O HETATM 1187 O HOH 270 149.639 55.203 4.611 1.00 49.01 O HETATM 1188 O HOH 271 156.238 32.191 -4.204 1.00 64.53 O CONECT 453 685 CONECT 685 453 MASTER 357 0 0 1 10 0 0 6 1187 1 2 12 END """ dummy_file = DummyFile(test_file) class EntityTests(TestCase): """Tests SMCRA. """ def setUp(self): self.structure = PDBParser(dummy_file) self.working_model = self.structure.values()[0] self.working_chain = self.working_model.sortedvalues()[0] # waters have only one atom self.working_residue = self.working_chain.values()[0] self.working_residue2 = self.working_chain.values()[1] self.working_atom = self.working_residue.values()[0] def test_setId(self): """Test setting an id.""" # structure self.structure.name = '4TSV' self.structure.id = ('4TSV',) self.structure.setId(('4TSV',)) self.assertFalse(self.structure.modified) self.structure.setId(('4TSX',)) self.assertTrue(self.structure.modified) self.assertEqual('4TSX', self.structure.name) self.structure.modified = False self.structure.setId() self.assertFalse(self.structure.modified) # residue self.working_residue.modified = False (self.working_residue.name, self.working_residue.res_id, self.working_residue.res_ic) = ('XYZ', 666, 'W') self.working_residue.id = (('XYZ', 666, 'W'),) self.working_residue.setId() self.assertFalse(self.working_residue.modified) self.working_residue.setId((('XYZ', 666, 'W'),)) self.assertFalse(self.working_residue.modified) self.working_residue.setId((('ABC', 999, 'M'),)) self.assertTrue(self.working_residue.modified) self.assertEqual((self.working_residue.name, self.working_residue.res_id, self.working_residue.res_ic), ('ABC', 999, 'M')) self.assertEqual(self.working_residue.getId(), (('ABC', 999, 'M'),)) # atom self.working_atom.modified = False (self.working_atom.at_id, self.working_atom.alt_loc) = ('X', 'W') self.working_atom.id = (('X', 'W'),) self.working_atom.setId() self.assertFalse(self.working_atom.modified) self.working_atom.setId((('X', 'W'),)) self.assertFalse(self.working_atom.modified) self.working_atom.setId((('W', 'X'),)) self.assertTrue(self.working_atom.modified) self.assertEqual((self.working_atom.at_id, self.working_atom.alt_loc), ('W', 'X')) self.assertEqual(self.working_atom.getId(), (('W', 'X'),)) def test_masking(self): """Test entity masking.""" self.assertFalse(self.structure.masked) self.assertFalse(self.working_model.masked) self.assertFalse(self.working_chain.masked) self.assertFalse(self.working_residue.masked) self.assertFalse(self.working_atom.masked) self.structure.setMasked() self.assertTrue(self.structure.masked) self.assertTrue(self.working_model.masked) self.assertTrue(self.working_chain.masked) self.assertTrue(self.working_residue.masked) self.assertTrue(self.working_residue2.masked) # Entity self.assertTrue(self.working_atom.masked) self.working_atom.setUnmasked() self.assertFalse(self.working_atom.masked) self.working_atom.setMasked() self.assertTrue(self.working_atom.masked) # all should be masked # MultiyEntity self.structure.setUnmasked() self.structure.setUnmodified(True, True) self.assertFalse(self.structure.masked) self.assertFalse(self.working_model.masked) self.assertFalse(self.working_chain.masked) self.assertFalse(self.working_residue.masked) self.assertFalse(self.working_atom.masked) self.assertFalse(self.structure.masked) self.assertFalse(self.structure.modified) self.assertFalse(self.working_model.modified) self.assertFalse(self.working_chain.modified) self.assertFalse(self.working_residue.modified) self.assertFalse(self.working_atom.modified) self.working_residue.setMasked() self.assertTrue(self.working_residue.masked) self.assertTrue(self.working_atom.masked) self.assertTrue(self.structure.modified) self.assertTrue(self.working_model.modified) self.assertTrue(self.working_chain.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_atom.modified) def test_parent(self): """Test parent manipulation""" self.assertFalse(self.structure.parent) self.assertTrue(self.working_model.parent) self.assertTrue(self.working_chain.parent) self.assertTrue(self.working_residue.parent) self.assertTrue(self.working_atom.parent) # atom self.working_atom.setUnmodified() self.working_residue.setUnmodified() self.working_residue2.setUnmodified() self.working_atom.setParent(self.working_residue2) # the other residue self.assertTrue(self.working_atom.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_residue2.modified) self.working_atom.setUnmodified() self.working_atom.setParent(self.working_residue2) # the other residue self.assertFalse(self.working_atom.modified) self.working_atom.setParent(self.working_residue) # the first residue self.assertTrue(self.working_atom.modified) self.working_atom.setUnmodified(True, False) self.assertFalse(self.working_atom.modified) self.assertFalse(self.working_residue.modified) self.assertTrue(self.working_residue2.modified) #get parrent self.assertEqual(self.working_atom.getParent(), self.working_residue) self.assertEqual(self.working_atom.getParent('R'), self.working_residue) self.assertEqual(self.working_atom.getParent('C'), self.working_chain) self.assertEqual(self.working_atom.getParent('M'), self.working_model) self.assertEqual(self.working_atom.getParent('S'), self.structure) self.assertNotEqual(self.working_atom.getParent(), self.working_residue2) self.assertEqual(self.working_atom.getParent('C'), self.working_residue.getParent()) self.assertEqual(self.working_atom.getParent('C'), self.working_residue2.getParent()) # should be the same chain def test_child(self): """Test child manipulation""" self.structure.setUnmodified() self.assertNotSameObj(self.working_residue2.get(self.working_atom.getId()), self.working_atom) self.assertSameObj(self.working_residue.get(self.working_atom.getId()), self.working_atom) self.working_residue2.addChild(self.working_atom) self.assertSameObj(self.working_residue2.get(self.working_atom.getId()), self.working_atom) self.assertFalse(self.working_residue.get(self.working_atom.getId())) self.assertTrue(self.structure.modified) self.assertTrue(self.working_model.modified) self.assertTrue(self.working_chain.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_residue2.modified) self.assertTrue(self.working_atom.modified) self.structure.setUnmodified() self.assertSameObj(self.working_chain.get(self.working_residue.getId()), self.working_residue) self.working_chain.delChild(self.working_residue.getId()) self.assertFalse(self.working_chain.get(self.working_residue.getId())) self.working_chain.addChild(self.working_residue) self.assertSameObj(self.working_chain.get(self.working_residue.getId()), self.working_residue) def test_getChildren(self): """Tests if can retrieve children.""" id1 = self.working_residue.getId() id2 = self.working_residue2.getId() (child1, child2) = self.working_chain.getChildren([id1, id2]) self.assertSameObj(self.working_residue, child1) self.assertSameObj(self.working_residue2, child2) self.working_residue.setMasked() self.assertEqual(len(self.working_chain.getChildren([id1, id2])), 1) self.assertEqual(len(self.working_chain.getChildren([id1, id2], unmask=True)), 2) self.working_residue.setUnmasked() self.assertEqual(len(self.working_chain.getChildren([id1, id2])), 2) def test_modif(self): """Tests modifications.""" self.assertFalse(self.structure.modified) self.assertTrue(self.working_model.modified) self.assertTrue(self.working_chain.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_atom.modified) self.working_model.setUnmodified() self.working_chain.setUnmodified() self.working_residue.setUnmodified() self.working_atom.setUnmodified() self.assertFalse(self.working_model.modified) self.assertFalse(self.working_chain.modified) self.assertFalse(self.working_residue.modified) self.assertFalse(self.working_atom.modified) self.structure.setModified(False, True) self.assertTrue(self.working_model.modified) self.assertTrue(self.working_chain.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_atom.modified) self.working_atom.setUnmodified(True, False) self.assertFalse(self.working_model.modified) self.assertFalse(self.working_chain.modified) self.assertFalse(self.working_residue.modified) self.assertFalse(self.working_atom.modified) self.working_chain.setModified(True, True) self.assertTrue(self.structure.modified) self.assertTrue(self.working_model.modified) self.assertTrue(self.working_chain.modified) self.assertTrue(self.working_residue.modified) self.assertTrue(self.working_atom.modified) def test__link(self): """Tests linking for cPickle.""" self.structure._unlink() self.assertFalse(self.structure.getChildren()[0].values()[0].\ values()[0].values()[0].parent) self.structure._link() self.assertTrue(self.structure.getChildren()[0].values()[0].\ values()[0].values()[0].parent) def test_iter(self): """Tests iterations.""" self.assertTrue(self.working_chain.values()) self.working_chain.setMasked() self.assertFalse(self.working_chain.values()) self.assertTrue(self.working_chain.values(unmask=True)) i = False for residue in self.working_chain: i = True self.assertFalse(i) self.working_chain.setUnmasked() for residue in self.working_chain: i = True self.assertTrue(i) def test_propagateData(self): from string import join result = self.working_chain.propagateData(join, 'A', 'element') assert self.working_chain.element is result assert isinstance(result, str) self.working_atom.xtra['what'] = 'this' result = self.working_chain.propagateData(join, 'A', 'what', xtra=True) assert result.strip() == 'this' def test_table_set_del_get(self): """test table creation """ table = copy(self.working_chain.table) self.working_chain.setTable() assert self.working_chain.table != table self.working_chain.delTable() assert self.working_chain.table == table self.working_chain.setTable() assert self.working_chain.table['R'] is self.working_chain.getTable('R') != {} # def test_deepcopy(self): # """Tests deepcopy if nothing is lost.""" # deep_structure = deepcopy(self.structure) # self.assertTrue(deep_structure == self.structure) # assert deep_structure is not self.structure def test_copy(self): wa_copied = copy(self.working_atom) wa_deepcopied = deepcopy(self.working_atom) self.assertTrue(self.working_atom.parent is self.working_residue) self.assertTrue(self.working_atom == wa_copied) self.assertFalse(self.working_atom is wa_copied) self.assertTrue(wa_copied.parent is None) self.assertTrue(self.working_atom == wa_deepcopied) self.assertFalse(self.working_atom is wa_deepcopied) self.assertTrue(wa_deepcopied.parent is None) wr_copied = copy(self.working_residue) wr_deepcopied = deepcopy(self.working_residue) self.assertTrue(self.working_residue == wr_deepcopied) self.assertFalse(self.working_residue is wr_copied) self.assertFalse(self.working_residue is wr_deepcopied) self.assertTrue(self.working_residue[(('N', ' '),)] == wr_copied[(('N', ' '),)]) self.assertTrue(self.working_residue[(('N', ' '),)] == wr_deepcopied[(('N', ' '),)]) self.assertFalse(self.working_residue[(('N', ' '),)] is wr_copied[(('N', ' '),)]) self.assertFalse(self.working_residue[(('N', ' '),)] is wr_deepcopied[(('N', ' '),)]) self.assertFalse(wr_copied[(('N', ' '),)] is wr_deepcopied[(('N', ' '),)]) #parentship self.assertTrue(self.working_residue.parent) self.assertTrue(wr_copied.parent is None) self.assertTrue(wr_deepcopied.parent is None) self.assertTrue(self.working_residue[(('N', ' '),)].parent) self.assertTrue(self.working_residue[(('N', ' '),)].parent is self.working_residue) self.assertTrue(wr_copied[(('N', ' '),)].parent is wr_copied) self.assertTrue(wr_deepcopied[(('N', ' '),)].parent is wr_deepcopied) def test_pickle(self): wa_copied = cPickle.loads(cPickle.dumps(self.working_atom)) self.assertTrue(self.working_atom.parent is self.working_residue) self.assertTrue(self.working_atom == wa_copied) self.assertFalse(self.working_atom is wa_copied) self.assertTrue(wa_copied.parent is None) wr_copied = cPickle.loads(cPickle.dumps(self.working_residue)) self.assertFalse(self.working_residue is wr_copied) self.assertTrue(self.working_residue[(('N', ' '),)] == wr_copied[(('N', ' '),)]) self.assertFalse(self.working_residue[(('N', ' '),)] is wr_copied[(('N', ' '),)]) self.assertTrue(self.working_residue.parent) self.assertTrue(wr_copied.parent is None) self.assertTrue(self.working_residue[(('N', ' '),)].parent) self.assertTrue(self.working_residue[(('N', ' '),)].parent is self.working_residue) self.assertTrue(wr_copied[(('N', ' '),)].parent is wr_copied) def test_removeHydrogens(self): self.working_atom.setElement(' H') withh = len(self.working_residue.keys()) self.working_residue.removeHydrogens() assert len(self.working_residue.keys()) == withh - 1 def test_updateIds(self): """Test if ids get updated.""" self.working_residue.name = 'XXX' try: self.working_chain[self.working_residue.getId()] raise AssertionError except KeyError: pass self.working_chain.updateIds() self.assertTrue(self.working_chain[self.working_residue.getId()]) def test_table(self): """ Tests the creation of the SMCRA table.""" for category in self.structure.table.values(): self.assertTrue(category) for category in self.structure.values()[0].table.values(): self.assertFalse(category) self.structure.values()[0].setTable() for category in self.structure.values()[0].table.values(): self.assertTrue(category) self.structure.values()[0].setName(1) self.assertEqual(self.structure.table['M'].keys(), [(None, 0)]) # old id self.structure.setTable() self.assertEqual(self.structure.table['M'].keys(), [(None, 1)]) # new id def test_del_parent(self): """tests parent removal""" assert self.working_atom.getId() in self.working_residue self.working_atom.delParent() assert not self.working_atom.getId() in self.working_residue assert self.working_atom.parent is None def test_dispatch(self): """Tests method dispatching.""" self.working_chain.dispatch('setMasked') self.assertTrue(self.working_residue.masked) self.assertTrue(self.working_chain.modified) self.assertFalse(self.working_chain.masked) self.assertFalse(self.working_chain.values()) self.assertFalse(self.working_chain.values(unmask=False)) self.assertTrue(self.working_chain.values(unmask=True)) self.working_chain.dispatch('setUnmasked') self.assertTrue(self.working_residue.masked) # dispatch should obey masking self.assertFalse(self.working_chain.values()) # -//- self.working_chain.setUnmasked(force=True) self.assertFalse(self.working_residue.masked) self.assertTrue(self.working_chain.values()) def test_getMasked(self): """tests if masking works.""" assert self.working_chain.getMasked() is False assert self.working_atom.getMasked() is False self.working_chain.setMasked() assert self.working_atom.getMasked() is True assert self.working_chain.getMasked() is True def test_selectChildren(self): from operator import eq assert self.working_chain.selectChildren('ALA', eq, 'name') == \ self.working_chain.selectChildren('ALA', 'eq', 'name') assert self.working_chain.selectChildren('ALA', 'eq', 'name') def test_stripChildren(self): """Tests if removing children works.""" i = 0 res_num = len(self.working_chain) for residue in self.working_chain: if residue.name == 'ALA': i += 1 self.working_chain.stripChildren('ALA', 'eq', 'name') self.assertEqual(len(self.working_chain) + i, res_num) self.assertEqual(len(self.working_chain.values()) + i, res_num) def test_maskChildren(self): i = 0 res_num = len(self.working_chain) for residue in self.working_chain: if residue.name == 'ALA': i += 1 self.working_chain.maskChildren('ALA', 'eq', 'name') self.assertEqual(len(self.working_chain), res_num) self.assertEqual(len(self.working_chain.values()) + i, res_num) def test_coords(self): self.assertTrue(sum(self.structure.coords)) from copy import copy first_coords = copy(self.structure.coords) self.assertTrue(sum(self.working_model.coords)) self.assertTrue(sum(self.working_atom.coords)) self.assertTrue(sum(self.working_residue.coords)) self.assertTrue(sum(self.working_chain.coords)) from numpy import array result_array = array([0., 0., 0.]) i = 0 for atom in self.working_residue.getChildren(): i += 1 result_array += atom.coords self.assertFloatEqual(self.working_residue.coords, result_array / i) # recursive set/update self.working_atom.coords = array([0., 0., 0.]) self.structure.setCoordsRecursively() self.assertNotEqual(self.structure.coords, first_coords) def test_coords2(self): from numpy import array, mean for residue in self.working_chain: residue.setCoords() atom_coords = [] for atom in residue: atom_coords.append(atom.coords) residue_coords = mean(array(atom_coords), axis=0) self.assertFloatEqual(residue.coords, residue_coords) for residue in self.working_chain: residue.setCoords(' CA ', 'eq', 'name') for atom in residue: if atom.name == ' CA ': break atom_coords = atom.coords assert atom_coords is atom.getCoords() self.assertFloatEqual(residue.coords, atom_coords) def test_moveRecursively(self): from numpy import array first_coords = self.working_residue.coords self.structure.moveRecursively(self.structure.coords) self.assertFloatEqual(self.structure.coords, array([0., 0., 0.])) self.assertNotEqual(self.working_residue.coords, first_coords) def test_sorted(self): pass #print self.working_chain.sortedvalues() def tearDown(self): self.structure = None #run if called from command-line if __name__ == "__main__": main()