From c91deec4800cb1a211765d52d5ef6561f0d6de7a Mon Sep 17 00:00:00 2001 From: Stefan Doerr Date: Mon, 21 Oct 2024 12:18:03 +0300 Subject: [PATCH] closes #140 --- .../test-systemprepare/3U5S/3U5S.pdb | 2352 +++++++++++++++ .../test-systemprepare/3U5S/3U5S_prepared.csv | 271 ++ .../test-systemprepare/3U5S/3U5S_prepared.pdb | 2541 +++++++++++++++++ moleculekit/tools/preparation.py | 41 +- 4 files changed, 5194 insertions(+), 11 deletions(-) create mode 100644 moleculekit/test-data/test-systemprepare/3U5S/3U5S.pdb create mode 100644 moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.csv create mode 100644 moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.pdb diff --git a/moleculekit/test-data/test-systemprepare/3U5S/3U5S.pdb b/moleculekit/test-data/test-systemprepare/3U5S/3U5S.pdb new file mode 100644 index 00000000..b6a37505 --- /dev/null +++ b/moleculekit/test-data/test-systemprepare/3U5S/3U5S.pdb @@ -0,0 +1,2352 @@ +MODEL 1 +ATOM 1 N SER A 80 4.591 13.884 4.697 1.00 22.07 1 N +ATOM 2 CA SER A 80 5.840 13.871 5.460 1.00 2.00 1 C +ATOM 3 C SER A 80 7.035 13.757 4.668 1.00 21.33 1 C +ATOM 4 O SER A 80 7.934 14.291 5.223 1.00 20.48 1 O +ATOM 5 CB SER A 80 5.783 12.566 6.207 1.00 20.78 1 C +ATOM 6 OG SER A 80 6.947 12.443 6.905 1.00 19.82 1 O +HETATM 7 N MSE A 81 7.102 12.859 3.614 1.00 20.31 1 N +HETATM 8 CA MSE A 81 8.211 12.620 2.560 1.00 23.63 1 C +HETATM 9 C MSE A 81 8.355 11.286 1.756 1.00 20.79 1 C +HETATM 10 O MSE A 81 7.994 11.272 0.577 1.00 21.96 1 O +HETATM 11 CB MSE A 81 9.571 13.306 2.815 1.00 26.76 1 C +HETATM 12 CG MSE A 81 10.379 13.756 1.572 1.00 33.90 1 C +HETATM 13 SE MSE A 81 9.481 15.049 0.267 0.94 61.25 1 SE +HETATM 14 CE MSE A 81 9.069 13.831 -1.266 1.00 54.62 1 C +ATOM 15 N ARG A 82 8.830 10.178 2.341 1.00 19.75 1 N +ATOM 16 CA ARG A 82 8.624 8.870 1.685 1.00 20.34 1 C +ATOM 17 C ARG A 82 7.128 8.495 1.672 1.00 21.53 1 C +ATOM 18 O ARG A 82 6.315 8.964 2.501 1.00 19.04 1 O +ATOM 19 CB ARG A 82 9.419 7.799 2.408 1.00 21.14 1 C +ATOM 20 CG ARG A 82 10.894 8.016 2.270 1.00 23.15 1 C +ATOM 21 CD ARG A 82 11.554 6.857 3.019 1.00 28.55 1 C +ATOM 22 NE ARG A 82 13.002 7.012 3.206 1.00 36.62 1 N +ATOM 23 CZ ARG A 82 13.916 6.522 2.368 1.00 43.16 1 C +ATOM 24 NH1 ARG A 82 13.530 5.868 1.260 1.00 42.33 1 N +ATOM 25 NH2 ARG A 82 15.218 6.693 2.638 1.00 45.12 1 N +ATOM 26 N THR A 83 6.775 7.589 0.782 1.00 22.11 1 N +ATOM 27 CA THR A 83 5.448 7.015 0.794 1.00 23.63 1 C +ATOM 28 C THR A 83 5.490 5.524 0.483 1.00 26.36 1 C +ATOM 29 O THR A 83 6.361 5.039 -0.262 1.00 25.49 1 O +ATOM 30 CB THR A 83 4.439 7.813 -0.110 1.00 23.04 1 C +ATOM 31 OG1 THR A 83 3.201 7.122 -0.135 1.00 21.72 1 O +ATOM 32 CG2 THR A 83 4.952 7.992 -1.549 1.00 23.11 1 C +ATOM 33 N GLN A 84 4.528 4.849 1.114 1.00 28.22 1 N +ATOM 34 CA GLN A 84 4.211 3.467 0.935 1.00 30.61 1 C +ATOM 35 C GLN A 84 3.203 3.232 -0.205 1.00 31.26 1 C +ATOM 36 O GLN A 84 2.786 2.089 -0.401 1.00 33.77 1 O +ATOM 37 CB GLN A 84 3.678 2.858 2.259 1.00 31.22 1 C +ATOM 38 CG GLN A 84 2.774 3.801 3.067 1.00 30.15 1 C +ATOM 39 CD GLN A 84 2.131 3.116 4.262 1.00 33.65 1 C +ATOM 40 OE1 GLN A 84 1.224 2.278 4.093 1.00 35.14 1 O +ATOM 41 NE2 GLN A 84 2.579 3.480 5.490 1.00 30.21 1 N +ATOM 42 N GLN A 85 2.846 4.274 -0.979 1.00 31.96 1 N +ATOM 43 CA GLN A 85 2.011 4.074 -2.188 1.00 32.53 1 C +ATOM 44 C GLN A 85 2.979 3.914 -3.340 1.00 32.89 1 C +ATOM 45 O GLN A 85 3.644 4.875 -3.726 1.00 31.78 1 O +ATOM 46 CB GLN A 85 1.042 5.228 -2.445 1.00 32.42 1 C +ATOM 47 CG GLN A 85 0.391 5.866 -1.208 1.00 36.44 1 C +ATOM 48 CD GLN A 85 -1.078 5.572 -1.043 1.00 40.57 1 C +ATOM 49 OE1 GLN A 85 -1.647 5.763 0.043 1.00 38.94 1 O +ATOM 50 NE2 GLN A 85 -1.706 5.066 -2.105 1.00 42.46 1 N +ATOM 51 N LYS A 86 3.104 2.670 -3.831 1.00 34.44 1 N +ATOM 52 CA LYS A 86 4.237 2.256 -4.722 1.00 35.24 1 C +ATOM 53 C LYS A 86 4.300 3.071 -5.994 1.00 36.08 1 C +ATOM 54 O LYS A 86 5.409 3.381 -6.529 1.00 35.63 1 O +ATOM 55 CB LYS A 86 4.148 0.729 -5.057 1.00 35.48 1 C +ATOM 56 N ARG A 87 3.106 3.441 -6.455 1.00 36.04 1 N +ATOM 57 CA ARG A 87 2.950 4.223 -7.680 1.00 37.23 1 C +ATOM 58 C ARG A 87 3.593 5.577 -7.632 1.00 36.66 1 C +ATOM 59 O ARG A 87 4.000 6.098 -8.679 1.00 36.52 1 O +ATOM 60 CB ARG A 87 1.470 4.337 -8.103 1.00 37.92 1 C +ATOM 61 CG ARG A 87 0.532 4.836 -7.048 1.00 40.14 1 C +ATOM 62 CD ARG A 87 -0.107 6.165 -7.445 1.00 43.72 1 C +ATOM 63 NE ARG A 87 -0.410 6.863 -6.201 1.00 46.93 1 N +ATOM 64 CZ ARG A 87 -1.536 6.743 -5.492 1.00 48.49 1 C +ATOM 65 NH1 ARG A 87 -2.564 6.003 -5.923 1.00 46.48 1 N +ATOM 66 NH2 ARG A 87 -1.635 7.397 -4.331 1.00 50.14 1 N +ATOM 67 N ASP A 88 3.667 6.142 -6.417 1.00 35.60 1 N +ATOM 68 CA ASP A 88 4.305 7.446 -6.154 1.00 34.75 1 C +ATOM 69 C ASP A 88 5.812 7.315 -5.819 1.00 34.64 1 C +ATOM 70 O ASP A 88 6.464 8.296 -5.479 1.00 35.38 1 O +ATOM 71 CB ASP A 88 3.595 8.161 -4.971 1.00 34.95 1 C +ATOM 72 CG ASP A 88 2.173 8.620 -5.294 1.00 35.37 1 C +ATOM 73 OD1 ASP A 88 1.864 8.977 -6.471 1.00 40.94 1 O +ATOM 74 OD2 ASP A 88 1.350 8.649 -4.342 1.00 33.13 1 O +ATOM 75 N THR A 89 6.384 6.120 -5.929 1.00 34.63 1 N +ATOM 76 CA THR A 89 7.740 5.916 -5.404 1.00 34.31 1 C +ATOM 77 C THR A 89 8.703 5.232 -6.380 1.00 34.77 1 C +ATOM 78 O THR A 89 9.871 5.651 -6.547 1.00 33.92 1 O +ATOM 79 CB THR A 89 7.761 5.020 -4.115 1.00 34.85 1 C +ATOM 80 OG1 THR A 89 6.792 5.448 -3.138 1.00 35.40 1 O +ATOM 81 CG2 THR A 89 9.162 5.029 -3.498 1.00 35.07 1 C +ATOM 82 N LYS A 90 8.238 4.115 -6.926 1.00 34.09 1 N +ATOM 83 CA LYS A 90 9.093 3.224 -7.702 1.00 32.67 1 C +ATOM 84 C LYS A 90 8.543 3.302 -9.129 1.00 31.57 1 C +ATOM 85 O LYS A 90 7.432 2.867 -9.430 1.00 33.15 1 O +ATOM 86 CB LYS A 90 9.083 1.747 -7.110 1.00 33.16 1 C +ATOM 87 N PHE A 91 9.323 3.917 -9.997 1.00 28.37 1 N +ATOM 88 CA PHE A 91 8.846 4.302 -11.306 1.00 26.63 1 C +ATOM 89 C PHE A 91 9.301 3.366 -12.441 1.00 27.31 1 C +ATOM 90 O PHE A 91 8.776 3.445 -13.577 1.00 29.11 1 O +ATOM 91 CB PHE A 91 9.327 5.715 -11.590 1.00 25.15 1 C +ATOM 92 CG PHE A 91 8.840 6.700 -10.595 1.00 23.38 1 C +ATOM 93 CD1 PHE A 91 9.734 7.475 -9.926 1.00 22.28 1 C +ATOM 94 CD2 PHE A 91 7.491 6.807 -10.281 1.00 24.68 1 C +ATOM 95 CE1 PHE A 91 9.298 8.377 -8.982 1.00 20.91 1 C +ATOM 96 CE2 PHE A 91 7.044 7.733 -9.335 1.00 24.73 1 C +ATOM 97 CZ PHE A 91 7.964 8.545 -8.711 1.00 20.56 1 C +ATOM 98 N ARG A 92 10.280 2.523 -12.158 1.00 25.16 1 N +ATOM 99 CA ARG A 92 10.833 1.664 -13.219 1.00 23.35 1 C +ATOM 100 C ARG A 92 9.893 0.450 -13.376 1.00 22.91 1 C +ATOM 101 O ARG A 92 9.650 -0.279 -12.389 1.00 21.99 1 O +ATOM 102 CB ARG A 92 12.259 1.238 -12.862 1.00 23.24 1 C +ATOM 103 CG ARG A 92 12.875 0.394 -13.926 1.00 20.08 1 C +ATOM 104 CD ARG A 92 14.324 0.084 -13.670 1.00 18.73 1 C +ATOM 105 NE ARG A 92 14.790 -0.625 -14.851 1.00 19.69 1 N +ATOM 106 CZ ARG A 92 16.064 -0.750 -15.216 1.00 21.02 1 C +ATOM 107 NH1 ARG A 92 16.339 -1.432 -16.325 1.00 23.54 1 N +ATOM 108 NH2 ARG A 92 17.042 -0.229 -14.484 1.00 21.02 1 N +ATOM 109 N GLU A 93 9.374 0.217 -14.577 1.00 21.34 1 N +ATOM 110 CA GLU A 93 8.374 -0.847 -14.783 1.00 21.94 1 C +ATOM 111 C GLU A 93 8.952 -2.263 -14.914 1.00 18.62 1 C +ATOM 112 O GLU A 93 8.324 -3.221 -14.484 1.00 20.71 1 O +ATOM 113 CB GLU A 93 7.434 -0.568 -15.957 1.00 23.53 1 C +ATOM 114 CG GLU A 93 6.674 0.781 -15.823 1.00 31.96 1 C +ATOM 115 CD GLU A 93 5.419 0.849 -16.714 1.00 42.01 1 C +ATOM 116 OE1 GLU A 93 4.300 1.098 -16.155 1.00 44.48 1 O +ATOM 117 OE2 GLU A 93 5.544 0.655 -17.969 1.00 45.59 1 O +ATOM 118 N ASP A 94 10.146 -2.356 -15.441 1.00 16.55 1 N +ATOM 119 CA ASP A 94 10.808 -3.627 -15.739 1.00 17.29 1 C +ATOM 120 C ASP A 94 11.562 -4.181 -14.545 1.00 16.50 1 C +ATOM 121 O ASP A 94 12.759 -4.439 -14.590 1.00 17.69 1 O +ATOM 122 CB ASP A 94 11.701 -3.545 -17.021 1.00 18.34 1 C +ATOM 123 CG ASP A 94 12.774 -2.460 -16.972 1.00 17.56 1 C +ATOM 124 OD1 ASP A 94 12.503 -1.366 -16.471 1.00 22.41 1 O +ATOM 125 OD2 ASP A 94 13.909 -2.722 -17.399 1.00 22.04 1 O +ATOM 126 N SEC A 95 10.817 -4.360 -13.467 1.00 16.12 1 N +ATOM 127 CA SEC A 95 11.366 -4.936 -12.236 1.00 17.55 1 C +ATOM 128 CB SEC A 95 11.191 -3.900 -11.133 1.00 17.14 1 C +ATOM 129 SE SEC A 95 12.361 -2.281 -11.328 0.94 20.17 1 SE +ATOM 130 C SEC A 95 10.604 -6.201 -11.851 1.00 15.80 1 C +ATOM 131 O SEC A 95 9.439 -6.413 -12.297 1.00 14.67 1 O +ATOM 132 N PRO A 96 11.190 -6.996 -10.977 1.00 15.46 1 N +ATOM 133 CA PRO A 96 10.516 -8.214 -10.546 1.00 15.48 1 C +ATOM 134 C PRO A 96 9.145 -7.891 -9.895 1.00 14.28 1 C +ATOM 135 O PRO A 96 9.060 -7.018 -9.022 1.00 14.32 1 O +ATOM 136 CB PRO A 96 11.452 -8.768 -9.473 1.00 16.37 1 C +ATOM 137 CG PRO A 96 12.830 -8.283 -9.847 1.00 17.13 1 C +ATOM 138 CD PRO A 96 12.564 -6.879 -10.415 1.00 16.99 1 C +ATOM 139 N PRO A 97 8.081 -8.615 -10.333 1.00 12.96 1 N +ATOM 140 CA PRO A 97 6.748 -8.468 -9.751 1.00 13.44 1 C +ATOM 141 C PRO A 97 6.832 -8.795 -8.254 1.00 12.55 1 C +ATOM 142 O PRO A 97 7.585 -9.664 -7.849 1.00 14.10 1 O +ATOM 143 CB PRO A 97 5.936 -9.581 -10.435 1.00 13.89 1 C +ATOM 144 CG PRO A 97 6.680 -9.859 -11.656 1.00 16.46 1 C +ATOM 145 CD PRO A 97 8.084 -9.613 -11.443 1.00 13.26 1 C +ATOM 146 N ASP A 98 6.165 -7.986 -7.439 1.00 13.05 1 N +ATOM 147 CA ASP A 98 5.999 -8.345 -6.016 1.00 12.34 1 C +ATOM 148 C ASP A 98 4.793 -9.269 -5.830 1.00 12.40 1 C +ATOM 149 O ASP A 98 4.154 -9.724 -6.790 1.00 11.87 1 O +ATOM 150 CB ASP A 98 5.976 -7.119 -5.104 1.00 14.21 1 C +ATOM 151 CG ASP A 98 4.783 -6.200 -5.357 1.00 13.92 1 C +ATOM 152 OD1 ASP A 98 3.724 -6.640 -5.932 1.00 13.69 1 O +ATOM 153 OD2 ASP A 98 4.864 -4.985 -5.002 1.00 17.43 1 O +ATOM 154 N ARG A 99 4.480 -9.598 -4.584 1.00 12.22 1 N +ATOM 155 CA ARG A 99 3.350 -10.443 -4.296 0.70 8.85 1 C +ATOM 156 C ARG A 99 2.020 -9.977 -4.922 1.00 9.71 1 C +ATOM 157 O ARG A 99 1.330 -10.786 -5.524 1.00 12.67 1 O +ATOM 158 CB ARG A 99 3.157 -10.609 -2.774 0.70 7.78 1 C +ATOM 159 CG ARG A 99 1.926 -11.402 -2.371 0.70 11.05 1 C +ATOM 160 CD ARG A 99 1.944 -11.571 -0.815 0.70 8.69 1 C +ATOM 161 NE ARG A 99 1.694 -10.293 -0.203 0.70 12.80 1 N +ATOM 162 CZ ARG A 99 1.611 -10.154 1.117 0.70 16.30 1 C +ATOM 163 NH1 ARG A 99 1.743 -11.242 1.879 0.70 19.42 1 N +ATOM 164 NH2 ARG A 99 1.423 -8.952 1.662 0.70 16.69 1 N +ATOM 165 N GLU A 100 1.754 -8.690 -4.877 1.00 10.71 1 N +ATOM 166 CA GLU A 100 0.517 -8.126 -5.385 1.00 11.19 1 C +ATOM 167 C GLU A 100 0.511 -8.127 -6.888 1.00 10.75 1 C +ATOM 168 O GLU A 100 -0.512 -8.531 -7.474 1.00 10.98 1 O +ATOM 169 CB GLU A 100 0.365 -6.691 -4.805 1.00 11.57 1 C +ATOM 170 CG GLU A 100 -0.113 -6.725 -3.302 1.00 14.16 1 C +ATOM 171 CD GLU A 100 0.947 -7.223 -2.326 1.00 18.51 1 C +ATOM 172 OE1 GLU A 100 2.163 -6.880 -2.452 1.00 17.06 1 O +ATOM 173 OE2 GLU A 100 0.524 -8.022 -1.463 1.00 22.32 1 O +ATOM 174 N GLU A 101 1.699 -7.772 -7.473 1.00 11.27 1 N +ATOM 175 CA GLU A 101 1.747 -7.609 -8.945 1.00 9.97 1 C +ATOM 176 C GLU A 101 1.701 -9.020 -9.575 1.00 10.93 1 C +ATOM 177 O GLU A 101 0.986 -9.208 -10.610 1.00 10.03 1 O +ATOM 178 CB GLU A 101 2.987 -6.851 -9.371 1.00 12.53 1 C +ATOM 179 CG GLU A 101 2.980 -5.461 -8.874 1.00 14.05 1 C +ATOM 180 CD GLU A 101 4.395 -4.828 -8.811 1.00 20.73 1 C +ATOM 181 OE1 GLU A 101 5.421 -5.543 -8.660 1.00 18.45 1 O +ATOM 182 OE2 GLU A 101 4.463 -3.542 -8.861 1.00 23.01 1 O +ATOM 183 N LEU A 102 2.356 -10.014 -8.984 1.00 10.24 1 N +ATOM 184 CA LEU A 102 2.287 -11.355 -9.498 1.00 11.54 1 C +ATOM 185 C LEU A 102 0.851 -11.849 -9.409 1.00 11.55 1 C +ATOM 186 O LEU A 102 0.330 -12.489 -10.339 1.00 10.41 1 O +ATOM 187 CB LEU A 102 3.263 -12.325 -8.774 1.00 11.60 1 C +ATOM 188 CG LEU A 102 3.064 -13.735 -9.267 1.00 13.14 1 C +ATOM 189 CD1 LEU A 102 3.536 -13.814 -10.794 1.00 13.73 1 C +ATOM 190 CD2 LEU A 102 3.847 -14.572 -8.302 1.00 14.68 1 C +ATOM 191 N GLY A 103 0.186 -11.500 -8.315 1.00 8.83 1 N +ATOM 192 CA GLY A 103 -1.220 -11.895 -8.140 1.00 10.48 1 C +ATOM 193 C GLY A 103 -2.072 -11.351 -9.285 1.00 9.12 1 C +ATOM 194 O GLY A 103 -2.845 -12.132 -9.878 1.00 10.72 1 O +ATOM 195 N ARG A 104 -1.932 -10.063 -9.573 1.00 11.01 1 N +ATOM 196 CA ARG A 104 -2.707 -9.427 -10.664 1.00 10.94 1 C +ATOM 197 C ARG A 104 -2.428 -10.097 -11.997 1.00 10.75 1 C +ATOM 198 O ARG A 104 -3.386 -10.422 -12.780 1.00 12.25 1 O +ATOM 199 CB ARG A 104 -2.456 -7.914 -10.780 1.00 13.71 1 C +ATOM 200 CG ARG A 104 -2.931 -7.137 -9.561 1.00 15.64 1 C +ATOM 201 CD ARG A 104 -2.354 -5.670 -9.620 1.00 20.62 1 C +ATOM 202 NE ARG A 104 -2.408 -5.133 -8.241 1.00 27.47 1 N +ATOM 203 CZ ARG A 104 -1.516 -4.335 -7.696 1.00 30.27 1 C +ATOM 204 NH1 ARG A 104 -0.448 -3.951 -8.388 1.00 29.18 1 N +ATOM 205 NH2 ARG A 104 -1.700 -3.916 -6.435 1.00 31.30 1 N +ATOM 206 N HIS A 105 -1.152 -10.362 -12.274 1.00 9.39 1 N +ATOM 207 CA HIS A 105 -0.863 -11.061 -13.538 1.00 9.22 1 C +ATOM 208 C HIS A 105 -1.458 -12.468 -13.598 1.00 9.47 1 C +ATOM 209 O HIS A 105 -1.987 -12.874 -14.660 1.00 10.91 1 O +ATOM 210 CB HIS A 105 0.618 -11.229 -13.765 1.00 10.77 1 C +ATOM 211 CG HIS A 105 1.395 -9.977 -14.018 1.00 11.30 1 C +ATOM 212 ND1 HIS A 105 1.115 -9.064 -15.040 1.00 13.31 1 N +ATOM 213 CD2 HIS A 105 2.530 -9.539 -13.415 1.00 10.83 1 C +ATOM 214 CE1 HIS A 105 2.046 -8.128 -15.042 1.00 16.91 1 C +ATOM 215 NE2 HIS A 105 2.915 -8.390 -14.071 1.00 13.80 1 N +ATOM 216 N SER A 106 -1.424 -13.168 -12.472 1.00 10.37 1 N +ATOM 217 CA SER A 106 -1.784 -14.540 -12.428 1.00 9.92 1 C +ATOM 218 C SER A 106 -3.337 -14.704 -12.554 1.00 9.91 1 C +ATOM 219 O SER A 106 -3.824 -15.555 -13.281 1.00 10.55 1 O +ATOM 220 CB SER A 106 -1.272 -15.114 -11.117 1.00 10.28 1 C +ATOM 221 OG SER A 106 0.143 -15.161 -11.166 1.00 10.13 1 O +ATOM 222 N TRP A 107 -4.102 -13.879 -11.813 1.00 9.98 1 N +ATOM 223 CA TRP A 107 -5.535 -13.912 -11.974 1.00 9.71 1 C +ATOM 224 C TRP A 107 -5.904 -13.580 -13.423 1.00 9.05 1 C +ATOM 225 O TRP A 107 -6.756 -14.215 -14.042 1.00 10.87 1 O +ATOM 226 CB TRP A 107 -6.252 -12.952 -10.983 1.00 10.06 1 C +ATOM 227 CG TRP A 107 -6.175 -13.394 -9.561 1.00 10.36 1 C +ATOM 228 CD1 TRP A 107 -5.568 -12.688 -8.564 1.00 11.28 1 C +ATOM 229 CD2 TRP A 107 -6.671 -14.591 -8.959 1.00 11.38 1 C +ATOM 230 NE1 TRP A 107 -5.725 -13.344 -7.326 1.00 10.95 1 N +ATOM 231 CE2 TRP A 107 -6.346 -14.537 -7.574 1.00 12.17 1 C +ATOM 232 CE3 TRP A 107 -7.347 -15.725 -9.435 1.00 14.11 1 C +ATOM 233 CZ2 TRP A 107 -6.691 -15.587 -6.679 1.00 12.22 1 C +ATOM 234 CZ3 TRP A 107 -7.677 -16.762 -8.548 1.00 9.12 1 C +ATOM 235 CH2 TRP A 107 -7.337 -16.680 -7.189 1.00 12.67 1 C +ATOM 236 N ALA A 108 -5.182 -12.633 -14.042 1.00 8.98 1 N +ATOM 237 CA ALA A 108 -5.532 -12.310 -15.419 1.00 10.30 1 C +ATOM 238 C ALA A 108 -5.290 -13.561 -16.306 1.00 10.26 1 C +ATOM 239 O ALA A 108 -6.091 -13.876 -17.220 1.00 9.30 1 O +ATOM 240 CB ALA A 108 -4.716 -11.151 -15.960 1.00 10.58 1 C +ATOM 241 N VAL A 109 -4.115 -14.208 -16.124 1.00 9.43 1 N +ATOM 242 CA VAL A 109 -3.800 -15.412 -16.929 1.00 10.71 1 C +ATOM 243 C VAL A 109 -4.893 -16.459 -16.675 1.00 9.88 1 C +ATOM 244 O VAL A 109 -5.486 -16.999 -17.623 1.00 10.81 1 O +ATOM 245 CB VAL A 109 -2.405 -15.903 -16.646 1.00 12.07 1 C +ATOM 246 CG1 VAL A 109 -2.204 -17.355 -17.178 1.00 12.56 1 C +ATOM 247 CG2 VAL A 109 -1.414 -14.943 -17.313 1.00 14.05 1 C +ATOM 248 N LEU A 110 -5.190 -16.773 -15.419 1.00 10.74 1 N +ATOM 249 CA LEU A 110 -6.163 -17.853 -15.136 1.00 9.99 1 C +ATOM 250 C LEU A 110 -7.570 -17.557 -15.617 1.00 8.61 1 C +ATOM 251 O LEU A 110 -8.162 -18.378 -16.260 1.00 10.64 1 O +ATOM 252 CB LEU A 110 -6.179 -18.221 -13.623 1.00 10.53 1 C +ATOM 253 CG LEU A 110 -4.838 -18.556 -13.041 1.00 9.49 1 C +ATOM 254 CD1 LEU A 110 -5.033 -18.733 -11.499 1.00 18.89 1 C +ATOM 255 CD2 LEU A 110 -4.443 -19.902 -13.560 1.00 13.07 1 C +ATOM 256 N HIS A 111 -8.062 -16.342 -15.391 1.00 8.85 1 N +ATOM 257 CA HIS A 111 -9.423 -15.974 -15.821 1.00 10.24 1 C +ATOM 258 C HIS A 111 -9.519 -15.918 -17.341 1.00 10.13 1 C +ATOM 259 O HIS A 111 -10.552 -16.231 -17.887 1.00 11.87 1 O +ATOM 260 CB HIS A 111 -9.918 -14.652 -15.185 1.00 9.03 1 C +ATOM 261 CG HIS A 111 -10.196 -14.703 -13.726 1.00 9.21 1 C +ATOM 262 ND1 HIS A 111 -11.187 -15.502 -13.180 1.00 12.52 1 N +ATOM 263 CD2 HIS A 111 -9.595 -14.058 -12.690 1.00 11.07 1 C +ATOM 264 CE1 HIS A 111 -11.207 -15.301 -11.864 1.00 11.45 1 C +ATOM 265 NE2 HIS A 111 -10.246 -14.467 -11.540 1.00 10.60 1 N +ATOM 266 N THR A 112 -8.420 -15.474 -18.003 1.00 9.97 1 N +ATOM 267 CA THR A 112 -8.419 -15.416 -19.484 1.00 10.43 1 C +ATOM 268 C THR A 112 -8.387 -16.839 -20.073 1.00 11.57 1 C +ATOM 269 O THR A 112 -9.161 -17.107 -21.050 1.00 12.57 1 O +ATOM 270 CB THR A 112 -7.300 -14.452 -19.995 1.00 11.53 1 C +ATOM 271 OG1 THR A 112 -7.470 -13.154 -19.429 1.00 10.59 1 O +ATOM 272 CG2 THR A 112 -7.421 -14.335 -21.522 1.00 12.54 1 C +ATOM 273 N LEU A 113 -7.532 -17.720 -19.572 1.00 10.78 1 N +ATOM 274 CA LEU A 113 -7.549 -19.139 -19.981 1.00 12.36 1 C +ATOM 275 C LEU A 113 -8.934 -19.766 -19.773 1.00 11.37 1 C +ATOM 276 O LEU A 113 -9.473 -20.403 -20.680 1.00 12.75 1 O +ATOM 277 CB LEU A 113 -6.434 -19.901 -19.338 1.00 13.82 1 C +ATOM 278 CG LEU A 113 -5.105 -19.990 -20.100 1.00 14.44 1 C +ATOM 279 CD1 LEU A 113 -4.521 -18.574 -20.344 1.00 15.89 1 C +ATOM 280 CD2 LEU A 113 -4.165 -21.045 -19.423 1.00 16.30 1 C +ATOM 281 N ALA A 114 -9.583 -19.550 -18.650 1.00 11.31 1 N +ATOM 282 CA ALA A 114 -10.908 -20.071 -18.436 1.00 10.26 1 C +ATOM 283 C ALA A 114 -11.930 -19.465 -19.380 1.00 10.52 1 C +ATOM 284 O ALA A 114 -12.792 -20.172 -19.913 1.00 12.31 1 O +ATOM 285 CB ALA A 114 -11.315 -19.778 -16.979 1.00 10.97 1 C +ATOM 286 N ALA A 115 -11.770 -18.184 -19.709 1.00 10.24 1 N +ATOM 287 CA ALA A 115 -12.791 -17.486 -20.549 1.00 10.70 1 C +ATOM 288 C ALA A 115 -12.975 -18.039 -21.936 1.00 10.42 1 C +ATOM 289 O ALA A 115 -14.048 -17.875 -22.557 1.00 11.95 1 O +ATOM 290 CB ALA A 115 -12.554 -15.931 -20.664 1.00 10.83 1 C +ATOM 291 N TYR A 116 -11.902 -18.621 -22.438 1.00 12.36 1 N +ATOM 292 CA TYR A 116 -11.884 -19.127 -23.813 1.00 12.51 1 C +ATOM 293 C TYR A 116 -11.886 -20.692 -23.831 1.00 12.03 1 C +ATOM 294 O TYR A 116 -11.820 -21.288 -24.910 1.00 15.73 1 O +ATOM 295 CB TYR A 116 -10.653 -18.627 -24.566 1.00 13.17 1 C +ATOM 296 CG TYR A 116 -10.749 -17.145 -24.877 1.00 12.48 1 C +ATOM 297 CD1 TYR A 116 -11.473 -16.668 -26.006 1.00 18.74 1 C +ATOM 298 CD2 TYR A 116 -10.202 -16.201 -24.004 1.00 13.54 1 C +ATOM 299 CE1 TYR A 116 -11.536 -15.232 -26.240 1.00 18.99 1 C +ATOM 300 CE2 TYR A 116 -10.269 -14.857 -24.203 1.00 16.12 1 C +ATOM 301 CZ TYR A 116 -10.922 -14.356 -25.289 1.00 16.15 1 C +ATOM 302 OH TYR A 116 -10.935 -12.938 -25.369 1.00 22.39 1 O +ATOM 303 N TYR A 117 -11.958 -21.341 -22.669 1.00 10.04 1 N +ATOM 304 CA TYR A 117 -12.030 -22.762 -22.571 1.00 9.22 1 C +ATOM 305 C TYR A 117 -13.333 -23.245 -23.300 1.00 8.49 1 C +ATOM 306 O TYR A 117 -14.344 -22.488 -23.390 1.00 10.20 1 O +ATOM 307 CB TYR A 117 -12.018 -23.051 -21.070 1.00 11.89 1 C +ATOM 308 CG TYR A 117 -12.042 -24.479 -20.638 1.00 8.77 1 C +ATOM 309 CD1 TYR A 117 -10.916 -25.272 -20.747 1.00 8.89 1 C +ATOM 310 CD2 TYR A 117 -13.175 -25.026 -20.107 1.00 11.91 1 C +ATOM 311 CE1 TYR A 117 -10.925 -26.628 -20.336 1.00 9.37 1 C +ATOM 312 CE2 TYR A 117 -13.209 -26.397 -19.653 1.00 9.13 1 C +ATOM 313 CZ TYR A 117 -12.071 -27.200 -19.759 1.00 13.34 1 C +ATOM 314 OH TYR A 117 -12.044 -28.550 -19.285 1.00 11.70 1 O +ATOM 315 N PRO A 118 -13.260 -24.540 -23.770 1.00 11.03 1 N +ATOM 316 CA PRO A 118 -14.436 -24.997 -24.590 1.00 11.16 1 C +ATOM 317 C PRO A 118 -15.706 -25.021 -23.811 1.00 11.65 1 C +ATOM 318 O PRO A 118 -15.677 -25.281 -22.581 1.00 11.36 1 O +ATOM 319 CB PRO A 118 -14.031 -26.411 -25.069 1.00 12.23 1 C +ATOM 320 CG PRO A 118 -12.484 -26.380 -25.115 1.00 10.57 1 C +ATOM 321 CD PRO A 118 -12.134 -25.518 -23.800 1.00 12.80 1 C +ATOM 322 N ASP A 119 -16.811 -24.753 -24.473 1.00 12.61 1 N +ATOM 323 CA ASP A 119 -18.132 -25.066 -23.861 1.00 13.31 1 C +ATOM 324 C ASP A 119 -18.397 -26.558 -23.679 1.00 13.46 1 C +ATOM 325 O ASP A 119 -19.036 -26.978 -22.687 1.00 14.26 1 O +ATOM 326 CB ASP A 119 -19.241 -24.378 -24.616 1.00 14.29 1 C +ATOM 327 CG ASP A 119 -19.118 -22.875 -24.490 1.00 15.38 1 C +ATOM 328 OD1 ASP A 119 -19.350 -22.345 -23.410 1.00 20.71 1 O +ATOM 329 OD2 ASP A 119 -18.687 -22.191 -25.430 1.00 24.56 1 O +ATOM 330 N LEU A 120 -17.840 -27.382 -24.562 1.00 12.73 1 N +ATOM 331 CA LEU A 120 -17.938 -28.819 -24.498 1.00 12.98 1 C +ATOM 332 C LEU A 120 -16.544 -29.438 -24.631 1.00 13.00 1 C +ATOM 333 O LEU A 120 -16.199 -30.119 -25.649 1.00 13.13 1 O +ATOM 334 CB LEU A 120 -18.840 -29.310 -25.648 1.00 14.54 1 C +ATOM 335 CG LEU A 120 -20.278 -28.912 -25.565 1.00 16.20 1 C +ATOM 336 CD1 LEU A 120 -21.073 -29.366 -26.874 1.00 17.18 1 C +ATOM 337 CD2 LEU A 120 -20.993 -29.416 -24.321 1.00 18.57 1 C +ATOM 338 N PRO A 121 -15.736 -29.292 -23.564 1.00 11.97 1 N +ATOM 339 CA PRO A 121 -14.423 -29.801 -23.664 1.00 12.46 1 C +ATOM 340 C PRO A 121 -14.423 -31.343 -23.771 1.00 11.26 1 C +ATOM 341 O PRO A 121 -15.283 -31.998 -23.140 1.00 12.91 1 O +ATOM 342 CB PRO A 121 -13.815 -29.440 -22.294 1.00 14.77 1 C +ATOM 343 CG PRO A 121 -14.987 -29.317 -21.416 1.00 13.29 1 C +ATOM 344 CD PRO A 121 -16.024 -28.721 -22.233 1.00 13.23 1 C +ATOM 345 N THR A 122 -13.418 -31.900 -24.445 1.00 12.64 1 N +ATOM 346 CA THR A 122 -13.225 -33.369 -24.401 1.00 13.03 1 C +ATOM 347 C THR A 122 -12.863 -33.855 -22.956 1.00 14.49 1 C +ATOM 348 O THR A 122 -12.493 -33.040 -22.097 1.00 14.14 1 O +ATOM 349 CB THR A 122 -12.122 -33.796 -25.344 1.00 14.09 1 C +ATOM 350 OG1 THR A 122 -10.836 -33.256 -24.949 1.00 15.64 1 O +ATOM 351 CG2 THR A 122 -12.422 -33.301 -26.764 1.00 14.51 1 C +ATOM 352 N PRO A 123 -13.014 -35.171 -22.690 1.00 15.78 1 N +ATOM 353 CA PRO A 123 -12.555 -35.658 -21.414 1.00 15.45 1 C +ATOM 354 C PRO A 123 -11.074 -35.364 -21.203 1.00 14.38 1 C +ATOM 355 O PRO A 123 -10.711 -34.962 -20.050 1.00 15.70 1 O +ATOM 356 CB PRO A 123 -12.883 -37.186 -21.474 1.00 15.52 1 C +ATOM 357 CG PRO A 123 -14.153 -37.217 -22.338 1.00 15.51 1 C +ATOM 358 CD PRO A 123 -13.902 -36.138 -23.397 1.00 17.04 1 C +ATOM 359 N GLU A 124 -10.254 -35.428 -22.253 1.00 14.19 1 N +ATOM 360 CA GLU A 124 -8.801 -35.182 -22.075 1.00 15.15 1 C +ATOM 361 C GLU A 124 -8.613 -33.706 -21.683 1.00 14.84 1 C +ATOM 362 O GLU A 124 -7.801 -33.399 -20.763 1.00 13.35 1 O +ATOM 363 CB GLU A 124 -7.977 -35.507 -23.310 1.00 17.60 1 C +ATOM 364 CG GLU A 124 -6.496 -35.228 -23.127 1.00 20.56 1 C +ATOM 365 CD GLU A 124 -5.714 -35.535 -24.381 1.00 23.94 1 C +ATOM 366 OE1 GLU A 124 -6.328 -36.086 -25.312 1.00 33.82 1 O +ATOM 367 OE2 GLU A 124 -4.512 -35.198 -24.446 1.00 32.86 1 O +ATOM 368 N GLN A 125 -9.382 -32.814 -22.306 1.00 12.48 1 N +ATOM 369 CA GLN A 125 -9.263 -31.397 -21.953 1.00 11.95 1 C +ATOM 370 C GLN A 125 -9.653 -31.130 -20.503 1.00 11.70 1 C +ATOM 371 O GLN A 125 -8.957 -30.352 -19.795 1.00 13.91 1 O +ATOM 372 CB GLN A 125 -10.056 -30.479 -22.892 1.00 13.15 1 C +ATOM 373 CG GLN A 125 -9.395 -30.460 -24.247 1.00 11.94 1 C +ATOM 374 CD GLN A 125 -10.203 -29.740 -25.260 1.00 14.97 1 C +ATOM 375 OE1 GLN A 125 -11.400 -29.930 -25.369 1.00 15.29 1 O +ATOM 376 NE2 GLN A 125 -9.549 -28.831 -26.004 1.00 18.44 1 N +ATOM 377 N GLN A 126 -10.741 -31.749 -20.044 1.00 10.29 1 N +ATOM 378 CA GLN A 126 -11.207 -31.591 -18.680 1.00 13.43 1 C +ATOM 379 C GLN A 126 -10.149 -32.069 -17.713 1.00 13.02 1 C +ATOM 380 O GLN A 126 -9.898 -31.392 -16.697 1.00 14.40 1 O +ATOM 381 CB GLN A 126 -12.519 -32.339 -18.452 1.00 13.79 1 C +ATOM 382 CG GLN A 126 -13.660 -31.852 -19.338 1.00 12.68 1 C +ATOM 383 CD GLN A 126 -14.814 -32.837 -19.283 1.00 19.07 1 C +ATOM 384 OE1 GLN A 126 -15.297 -33.177 -18.181 1.00 18.82 1 O +ATOM 385 NE2 GLN A 126 -15.368 -33.205 -20.462 1.00 15.62 1 N +ATOM 386 N GLN A 127 -9.540 -33.215 -18.006 1.00 12.44 1 N +ATOM 387 CA GLN A 127 -8.447 -33.802 -17.153 1.00 13.64 1 C +ATOM 388 C GLN A 127 -7.229 -32.858 -17.146 1.00 14.61 1 C +ATOM 389 O GLN A 127 -6.620 -32.553 -16.111 1.00 15.55 1 O +ATOM 390 CB GLN A 127 -8.055 -35.189 -17.653 1.00 15.46 1 C +ATOM 391 CG GLN A 127 -9.232 -36.158 -17.630 1.00 18.15 1 C +ATOM 392 CD GLN A 127 -9.070 -37.312 -18.620 1.00 16.09 1 C +ATOM 393 OE1 GLN A 127 -7.995 -37.544 -19.149 1.00 24.20 1 O +ATOM 394 NE2 GLN A 127 -10.204 -38.011 -18.916 1.00 20.43 1 N +ATOM 395 N ASP A 128 -6.788 -32.461 -18.339 1.00 13.87 1 N +ATOM 396 CA ASP A 128 -5.673 -31.529 -18.528 1.00 13.54 1 C +ATOM 397 C ASP A 128 -5.853 -30.208 -17.781 1.00 12.06 1 C +ATOM 398 O ASP A 128 -4.900 -29.671 -17.217 1.00 12.83 1 O +ATOM 399 CB ASP A 128 -5.502 -31.216 -20.016 1.00 15.24 1 C +ATOM 400 CG ASP A 128 -4.767 -32.356 -20.769 1.00 15.92 1 C +ATOM 401 OD1 ASP A 128 -4.391 -33.362 -20.115 1.00 16.71 1 O +ATOM 402 OD2 ASP A 128 -4.622 -32.285 -22.042 1.00 17.66 1 O +HETATM 403 N MSE A 129 -7.085 -29.656 -17.768 1.00 12.84 1 N +HETATM 404 CA MSE A 129 -7.266 -28.303 -17.186 1.00 11.19 1 C +HETATM 405 C MSE A 129 -7.190 -28.480 -15.673 1.00 12.75 1 C +HETATM 406 O MSE A 129 -6.656 -27.561 -14.998 1.00 14.41 1 O +HETATM 407 CB MSE A 129 -8.583 -27.610 -17.687 1.00 11.24 1 C +HETATM 408 CG MSE A 129 -8.867 -26.245 -17.002 1.00 14.95 1 C +HETATM 409 SE MSE A 129 -7.299 -25.023 -17.241 0.94 13.89 1 SE +HETATM 410 CE MSE A 129 -7.903 -24.357 -18.933 1.00 12.89 1 C +ATOM 411 N ALA A 130 -7.767 -29.584 -15.152 1.00 11.84 1 N +ATOM 412 CA ALA A 130 -7.645 -29.837 -13.695 1.00 13.17 1 C +ATOM 413 C ALA A 130 -6.192 -30.040 -13.312 1.00 12.23 1 C +ATOM 414 O ALA A 130 -5.740 -29.553 -12.244 1.00 14.04 1 O +ATOM 415 CB ALA A 130 -8.534 -31.085 -13.275 1.00 12.51 1 C +ATOM 416 N GLN A 131 -5.441 -30.706 -14.180 1.00 13.94 1 N +ATOM 417 CA GLN A 131 -4.045 -30.951 -13.825 1.00 13.33 1 C +ATOM 418 C GLN A 131 -3.273 -29.600 -13.917 1.00 14.07 1 C +ATOM 419 O GLN A 131 -2.443 -29.265 -13.087 1.00 14.07 1 O +ATOM 420 CB GLN A 131 -3.457 -32.052 -14.703 1.00 14.98 1 C +ATOM 421 CG GLN A 131 -1.955 -32.317 -14.471 1.00 19.13 1 C +ATOM 422 CD GLN A 131 -1.625 -33.044 -13.160 1.00 25.25 1 C +ATOM 423 OE1 GLN A 131 -0.438 -33.351 -12.898 1.00 32.86 1 O +ATOM 424 NE2 GLN A 131 -2.651 -33.347 -12.344 1.00 26.40 1 N +ATOM 425 N PHE A 132 -3.579 -28.784 -14.902 1.00 12.11 1 N +ATOM 426 CA PHE A 132 -2.968 -27.475 -15.017 1.00 11.05 1 C +ATOM 427 C PHE A 132 -3.136 -26.614 -13.770 1.00 12.23 1 C +ATOM 428 O PHE A 132 -2.132 -26.094 -13.283 1.00 12.92 1 O +ATOM 429 CB PHE A 132 -3.559 -26.772 -16.236 1.00 12.44 1 C +ATOM 430 CG PHE A 132 -3.059 -25.354 -16.371 1.00 9.29 1 C +ATOM 431 CD1 PHE A 132 -1.780 -25.129 -16.945 1.00 13.40 1 C +ATOM 432 CD2 PHE A 132 -3.769 -24.247 -15.876 1.00 11.98 1 C +ATOM 433 CE1 PHE A 132 -1.255 -23.816 -17.027 1.00 13.70 1 C +ATOM 434 CE2 PHE A 132 -3.268 -22.925 -16.011 1.00 14.71 1 C +ATOM 435 CZ PHE A 132 -2.012 -22.702 -16.609 1.00 15.65 1 C +ATOM 436 N ILE A 133 -4.340 -26.611 -13.177 1.00 11.27 1 N +ATOM 437 CA ILE A 133 -4.599 -25.828 -11.973 1.00 11.78 1 C +ATOM 438 C ILE A 133 -3.833 -26.446 -10.766 1.00 11.10 1 C +ATOM 439 O ILE A 133 -3.235 -25.704 -9.922 1.00 12.69 1 O +ATOM 440 CB ILE A 133 -6.121 -25.792 -11.692 1.00 11.79 1 C +ATOM 441 CG1 ILE A 133 -6.837 -24.918 -12.741 1.00 12.18 1 C +ATOM 442 CG2 ILE A 133 -6.457 -25.245 -10.310 1.00 13.74 1 C +ATOM 443 CD1 ILE A 133 -6.458 -23.372 -12.837 1.00 14.08 1 C +ATOM 444 N HIS A 134 -3.811 -27.774 -10.697 1.00 11.26 1 N +ATOM 445 CA HIS A 134 -3.029 -28.470 -9.621 1.00 13.02 1 C +ATOM 446 C HIS A 134 -1.554 -28.077 -9.765 1.00 12.45 1 C +ATOM 447 O HIS A 134 -0.882 -27.685 -8.779 1.00 13.30 1 O +ATOM 448 CB HIS A 134 -3.200 -29.999 -9.767 1.00 13.45 1 C +ATOM 449 CG HIS A 134 -2.351 -30.825 -8.860 1.00 23.14 1 C +ATOM 450 ND1 HIS A 134 -2.429 -30.742 -7.482 1.00 28.92 1 N +ATOM 451 CD2 HIS A 134 -1.485 -31.834 -9.137 1.00 29.04 1 C +ATOM 452 CE1 HIS A 134 -1.625 -31.651 -6.947 1.00 32.85 1 C +ATOM 453 NE2 HIS A 134 -1.033 -32.321 -7.927 1.00 27.43 1 N +ATOM 454 N LEU A 135 -1.000 -28.160 -10.957 1.00 12.07 1 N +ATOM 455 CA LEU A 135 0.435 -27.860 -11.122 1.00 12.11 1 C +ATOM 456 C LEU A 135 0.711 -26.387 -10.807 1.00 12.15 1 C +ATOM 457 O LEU A 135 1.771 -26.095 -10.144 1.00 13.19 1 O +ATOM 458 CB LEU A 135 0.960 -28.263 -12.493 1.00 11.36 1 C +ATOM 459 CG LEU A 135 0.913 -29.756 -12.715 1.00 11.90 1 C +ATOM 460 CD1 LEU A 135 1.045 -29.973 -14.250 1.00 16.81 1 C +ATOM 461 CD2 LEU A 135 2.034 -30.487 -11.958 1.00 16.53 1 C +ATOM 462 N PHE A 136 -0.204 -25.478 -11.150 1.00 11.40 1 N +ATOM 463 CA PHE A 136 -0.049 -24.058 -10.853 1.00 13.60 1 C +ATOM 464 C PHE A 136 0.049 -23.889 -9.336 1.00 15.11 1 C +ATOM 465 O PHE A 136 0.883 -23.137 -8.865 1.00 13.02 1 O +ATOM 466 CB PHE A 136 -1.231 -23.283 -11.373 1.00 13.35 1 C +ATOM 467 CG PHE A 136 -1.044 -21.806 -11.252 1.00 13.77 1 C +ATOM 468 CD1 PHE A 136 -0.182 -21.184 -12.151 1.00 16.21 1 C +ATOM 469 CD2 PHE A 136 -1.690 -21.049 -10.282 1.00 13.52 1 C +ATOM 470 CE1 PHE A 136 0.048 -19.795 -12.127 1.00 18.19 1 C +ATOM 471 CE2 PHE A 136 -1.468 -19.701 -10.241 1.00 13.91 1 C +ATOM 472 CZ PHE A 136 -0.600 -19.056 -11.166 1.00 14.03 1 C +ATOM 473 N SER A 137 -0.754 -24.663 -8.590 1.00 14.17 1 N +ATOM 474 CA SER A 137 -0.677 -24.623 -7.109 1.00 14.52 1 C +ATOM 475 C SER A 137 0.649 -25.150 -6.567 1.00 15.70 1 C +ATOM 476 O SER A 137 1.079 -24.696 -5.477 1.00 17.74 1 O +ATOM 477 CB SER A 137 -1.837 -25.358 -6.414 1.00 13.76 1 C +ATOM 478 OG SER A 137 -1.747 -26.773 -6.560 1.00 13.76 1 O +ATOM 479 N LYS A 138 1.295 -26.077 -7.253 1.00 12.34 1 N +ATOM 480 CA LYS A 138 2.627 -26.589 -6.805 1.00 13.40 1 C +ATOM 481 C LYS A 138 3.755 -25.552 -7.016 1.00 14.45 1 C +ATOM 482 O LYS A 138 4.713 -25.490 -6.172 1.00 16.45 1 O +ATOM 483 CB LYS A 138 2.929 -27.883 -7.556 1.00 14.48 1 C +ATOM 484 CG LYS A 138 2.030 -29.029 -7.067 1.00 17.59 1 C +ATOM 485 CD LYS A 138 2.392 -30.377 -7.749 1.00 21.30 1 C +ATOM 486 CE LYS A 138 1.974 -31.591 -6.986 1.00 29.60 1 C +ATOM 487 NZ LYS A 138 2.557 -32.750 -7.747 1.00 32.99 1 N +ATOM 488 N PHE A 139 3.663 -24.714 -8.058 1.00 12.96 1 N +ATOM 489 CA PHE A 139 4.780 -23.905 -8.444 1.00 12.57 1 C +ATOM 490 C PHE A 139 4.588 -22.418 -8.131 1.00 11.91 1 C +ATOM 491 O PHE A 139 5.546 -21.620 -8.315 1.00 13.90 1 O +ATOM 492 CB PHE A 139 5.109 -24.113 -9.934 1.00 12.60 1 C +ATOM 493 CG PHE A 139 5.680 -25.470 -10.211 1.00 10.28 1 C +ATOM 494 CD1 PHE A 139 6.887 -25.879 -9.610 1.00 11.83 1 C +ATOM 495 CD2 PHE A 139 5.066 -26.302 -11.149 1.00 13.02 1 C +ATOM 496 CE1 PHE A 139 7.379 -27.195 -9.850 1.00 11.94 1 C +ATOM 497 CE2 PHE A 139 5.595 -27.623 -11.409 1.00 13.64 1 C +ATOM 498 CZ PHE A 139 6.765 -28.020 -10.794 1.00 14.34 1 C +ATOM 499 N TYR A 140 3.396 -22.009 -7.628 1.00 11.60 1 N +ATOM 500 CA TYR A 140 3.177 -20.596 -7.411 1.00 11.64 1 C +ATOM 501 C TYR A 140 4.209 -20.109 -6.337 1.00 12.76 1 C +ATOM 502 O TYR A 140 4.274 -20.732 -5.297 1.00 12.69 1 O +ATOM 503 CB TYR A 140 1.725 -20.358 -6.955 1.00 10.90 1 C +ATOM 504 CG TYR A 140 1.378 -18.885 -7.049 1.00 10.68 1 C +ATOM 505 CD1 TYR A 140 1.192 -18.295 -8.298 1.00 11.10 1 C +ATOM 506 CD2 TYR A 140 1.145 -18.115 -5.900 1.00 12.07 1 C +ATOM 507 CE1 TYR A 140 0.867 -16.897 -8.425 1.00 13.45 1 C +ATOM 508 CE2 TYR A 140 0.794 -16.768 -6.011 1.00 10.33 1 C +ATOM 509 CZ TYR A 140 0.671 -16.172 -7.283 1.00 12.09 1 C +ATOM 510 OH TYR A 140 0.277 -14.864 -7.365 1.00 14.25 1 O +ATOM 511 N PRO A 141 4.989 -19.066 -6.668 1.00 13.59 1 N +ATOM 512 CA PRO A 141 6.196 -18.794 -5.850 1.00 14.76 1 C +ATOM 513 C PRO A 141 5.990 -17.956 -4.632 1.00 15.76 1 C +ATOM 514 O PRO A 141 6.978 -17.718 -3.970 1.00 17.48 1 O +ATOM 515 CB PRO A 141 7.158 -18.062 -6.841 1.00 15.19 1 C +ATOM 516 CG PRO A 141 6.190 -17.317 -7.723 1.00 15.67 1 C +ATOM 517 CD PRO A 141 5.073 -18.371 -7.970 1.00 15.50 1 C +ATOM 518 N SEC A 142 4.787 -17.515 -4.292 1.00 13.53 1 N +ATOM 519 CA SEC A 142 4.540 -16.869 -2.967 1.00 12.90 1 C +ATOM 520 CB SEC A 142 3.391 -15.853 -3.201 1.00 11.47 1 C +ATOM 521 SE SEC A 142 2.635 -15.347 -1.465 0.94 15.44 1 SE +ATOM 522 C SEC A 142 4.079 -18.093 -2.181 1.00 13.73 1 C +ATOM 523 O SEC A 142 3.005 -18.636 -2.487 1.00 14.37 1 O +ATOM 524 N GLU A 143 4.846 -18.561 -1.176 1.00 15.77 1 N +ATOM 525 CA GLU A 143 4.616 -19.816 -0.474 1.00 18.18 1 C +ATOM 526 C GLU A 143 3.322 -19.801 0.369 1.00 16.28 1 C +ATOM 527 O GLU A 143 2.520 -20.697 0.271 1.00 17.19 1 O +ATOM 528 CB GLU A 143 5.848 -20.097 0.479 1.00 18.30 1 C +ATOM 529 CG GLU A 143 7.238 -20.281 -0.185 1.00 21.00 1 C +ATOM 530 CD GLU A 143 8.056 -18.961 -0.579 1.00 26.77 1 C +ATOM 531 OE1 GLU A 143 7.559 -17.816 -0.360 1.00 18.70 1 O +ATOM 532 OE2 GLU A 143 9.237 -19.152 -1.066 1.00 27.24 1 O +ATOM 533 N GLU A 144 3.073 -18.676 1.060 1.00 16.59 1 N +ATOM 534 CA GLU A 144 1.805 -18.567 1.808 0.70 14.59 1 C +ATOM 535 C GLU A 144 0.576 -18.633 0.844 1.00 15.17 1 C +ATOM 536 O GLU A 144 -0.396 -19.317 1.113 1.00 16.35 1 O +ATOM 537 CB GLU A 144 1.815 -17.306 2.652 0.70 16.28 1 C +ATOM 538 CG GLU A 144 0.616 -17.093 3.471 0.70 18.96 1 C +ATOM 539 CD GLU A 144 0.781 -15.849 4.382 0.70 25.70 1 C +ATOM 540 OE1 GLU A 144 0.930 -14.701 3.860 0.70 23.24 1 O +ATOM 541 OE2 GLU A 144 0.760 -16.014 5.645 0.70 30.51 1 O +ATOM 542 N SEC A 145 0.734 -18.015 -0.337 1.00 13.99 1 N +ATOM 543 CA SEC A 145 -0.361 -18.013 -1.321 1.00 14.20 1 C +ATOM 544 CB SEC A 145 -0.006 -17.099 -2.539 1.00 13.12 1 C +ATOM 545 SE SEC A 145 0.377 -15.239 -2.029 0.94 14.56 1 SE +ATOM 546 C SEC A 145 -0.562 -19.392 -1.906 1.00 15.32 1 C +ATOM 547 O SEC A 145 -1.707 -19.813 -2.109 1.00 16.44 1 O +ATOM 548 N ALA A 146 0.549 -20.101 -2.234 1.00 15.02 1 N +ATOM 549 CA ALA A 146 0.483 -21.445 -2.787 1.00 16.23 1 C +ATOM 550 C ALA A 146 -0.114 -22.437 -1.788 1.00 15.76 1 C +ATOM 551 O ALA A 146 -0.885 -23.284 -2.163 1.00 16.24 1 O +ATOM 552 CB ALA A 146 1.875 -21.944 -3.209 1.00 13.85 1 C +ATOM 553 N GLU A 147 0.262 -22.345 -0.533 1.00 18.77 1 N +ATOM 554 CA GLU A 147 -0.366 -23.171 0.512 1.00 20.68 1 C +ATOM 555 C GLU A 147 -1.873 -22.928 0.637 1.00 20.37 1 C +ATOM 556 O GLU A 147 -2.676 -23.870 0.742 1.00 20.66 1 O +ATOM 557 CB GLU A 147 0.328 -22.831 1.819 1.00 19.82 1 C +ATOM 558 CG GLU A 147 -0.053 -23.729 2.971 1.00 28.64 1 C +ATOM 559 CD GLU A 147 1.002 -23.614 4.076 1.00 37.71 1 C +ATOM 560 OE1 GLU A 147 1.660 -24.643 4.356 1.00 43.45 1 O +ATOM 561 OE2 GLU A 147 1.212 -22.483 4.618 1.00 41.51 1 O +ATOM 562 N ASP A 148 -2.239 -21.653 0.629 1.00 20.04 1 N +ATOM 563 CA ASP A 148 -3.654 -21.291 0.718 1.00 19.98 1 C +ATOM 564 C ASP A 148 -4.353 -21.941 -0.498 1.00 20.62 1 C +ATOM 565 O ASP A 148 -5.409 -22.620 -0.391 1.00 20.75 1 O +ATOM 566 CB ASP A 148 -3.780 -19.741 0.734 1.00 21.43 1 C +ATOM 567 CG ASP A 148 -5.229 -19.271 0.787 1.00 23.42 1 C +ATOM 568 OD1 ASP A 148 -5.761 -19.171 1.891 1.00 24.44 1 O +ATOM 569 OD2 ASP A 148 -5.816 -18.979 -0.322 1.00 33.91 1 O +ATOM 570 N LEU A 149 -3.775 -21.802 -1.691 1.00 18.38 1 N +ATOM 571 CA LEU A 149 -4.386 -22.420 -2.883 1.00 17.57 1 C +ATOM 572 C LEU A 149 -4.530 -23.977 -2.804 1.00 17.16 1 C +ATOM 573 O LEU A 149 -5.571 -24.533 -3.095 1.00 17.02 1 O +ATOM 574 CB LEU A 149 -3.605 -22.012 -4.140 1.00 17.28 1 C +ATOM 575 CG LEU A 149 -4.259 -22.568 -5.428 1.00 16.05 1 C +ATOM 576 CD1 LEU A 149 -5.777 -22.165 -5.654 1.00 15.60 1 C +ATOM 577 CD2 LEU A 149 -3.467 -22.263 -6.692 1.00 17.19 1 C +ATOM 578 N ARG A 150 -3.473 -24.634 -2.359 1.00 17.99 1 N +ATOM 579 CA ARG A 150 -3.459 -26.079 -2.239 1.00 18.84 1 C +ATOM 580 C ARG A 150 -4.526 -26.511 -1.253 1.00 20.56 1 C +ATOM 581 O ARG A 150 -5.240 -27.492 -1.484 1.00 17.71 1 O +ATOM 582 CB ARG A 150 -2.052 -26.492 -1.840 1.00 18.80 1 C +ATOM 583 CG ARG A 150 -1.188 -26.611 -3.111 1.00 22.26 1 C +ATOM 584 CD ARG A 150 0.166 -27.269 -2.915 1.00 25.35 1 C +ATOM 585 NE ARG A 150 0.855 -26.781 -1.719 1.00 25.98 1 N +ATOM 586 CZ ARG A 150 1.871 -25.914 -1.715 1.00 29.68 1 C +ATOM 587 NH1 ARG A 150 2.345 -25.375 -2.841 1.00 25.82 1 N +ATOM 588 NH2 ARG A 150 2.398 -25.574 -0.528 1.00 29.41 1 N +ATOM 589 N LYS A 151 -4.721 -25.731 -0.188 1.00 19.32 1 N +ATOM 590 CA LYS A 151 -5.791 -26.097 0.743 1.00 22.04 1 C +ATOM 591 C LYS A 151 -7.191 -26.002 0.157 1.00 21.18 1 C +ATOM 592 O LYS A 151 -8.043 -26.868 0.368 1.00 21.22 1 O +ATOM 593 CB LYS A 151 -5.620 -25.379 2.072 1.00 22.11 1 C +ATOM 594 CG LYS A 151 -4.418 -25.976 2.779 1.00 27.20 1 C +ATOM 595 CD LYS A 151 -4.792 -26.454 4.184 1.00 34.24 1 C +ATOM 596 CE LYS A 151 -4.679 -25.325 5.219 1.00 33.92 1 C +ATOM 597 NZ LYS A 151 -3.312 -24.718 5.177 1.00 35.98 1 N +ATOM 598 N ARG A 152 -7.431 -24.941 -0.577 1.00 19.34 1 N +ATOM 599 CA ARG A 152 -8.690 -24.764 -1.205 1.00 19.38 1 C +ATOM 600 C ARG A 152 -8.971 -25.861 -2.209 1.00 21.49 1 C +ATOM 601 O ARG A 152 -10.054 -26.411 -2.174 1.00 22.83 1 O +ATOM 602 CB ARG A 152 -8.784 -23.383 -1.830 1.00 20.16 1 C +ATOM 603 CG ARG A 152 -8.794 -22.321 -0.745 1.00 17.17 1 C +ATOM 604 CD ARG A 152 -8.995 -20.941 -1.330 1.00 21.82 1 C +ATOM 605 NE ARG A 152 -8.536 -20.078 -0.312 1.00 16.97 1 N +ATOM 606 CZ ARG A 152 -9.204 -19.749 0.775 1.00 16.68 1 C +ATOM 607 NH1 ARG A 152 -10.466 -20.143 0.966 1.00 18.66 1 N +ATOM 608 NH2 ARG A 152 -8.531 -18.991 1.652 1.00 17.73 1 N +ATOM 609 N LEU A 153 -8.019 -26.194 -3.081 1.00 20.57 1 N +ATOM 610 CA LEU A 153 -8.251 -27.173 -4.173 1.00 23.49 1 C +ATOM 611 C LEU A 153 -8.539 -28.570 -3.588 1.00 25.39 1 C +ATOM 612 O LEU A 153 -9.354 -29.279 -4.111 1.00 27.31 1 O +ATOM 613 CB LEU A 153 -7.045 -27.186 -5.132 1.00 21.68 1 C +ATOM 614 CG LEU A 153 -6.802 -25.894 -5.917 1.00 18.33 1 C +ATOM 615 CD1 LEU A 153 -5.433 -25.939 -6.613 1.00 18.86 1 C +ATOM 616 CD2 LEU A 153 -7.977 -25.702 -6.932 1.00 23.30 1 C +ATOM 617 N ALA A 154 -7.890 -28.938 -2.486 1.00 26.96 1 N +ATOM 618 CA ALA A 154 -8.291 -30.122 -1.708 1.00 28.14 1 C +ATOM 619 C ALA A 154 -9.768 -30.130 -1.243 1.00 28.55 1 C +ATOM 620 O ALA A 154 -10.404 -31.199 -1.288 1.00 29.90 1 O +ATOM 621 CB ALA A 154 -7.354 -30.305 -0.535 1.00 27.89 1 C +ATOM 622 N ARG A 155 -10.320 -28.988 -0.817 1.00 27.93 1 N +ATOM 623 CA ARG A 155 -11.738 -28.880 -0.339 1.00 29.76 1 C +ATOM 624 C ARG A 155 -12.780 -28.646 -1.464 1.00 30.80 1 C +ATOM 625 O ARG A 155 -13.997 -28.701 -1.249 1.00 31.47 1 O +ATOM 626 CB ARG A 155 -11.897 -27.697 0.628 1.00 28.67 1 C +ATOM 627 CG ARG A 155 -11.197 -27.735 2.029 1.00 28.67 1 C +ATOM 628 CD ARG A 155 -11.984 -26.764 2.965 1.00 30.16 1 C +ATOM 629 NE ARG A 155 -11.966 -25.359 2.489 1.00 30.88 1 N +ATOM 630 CZ ARG A 155 -11.071 -24.434 2.854 1.00 31.05 1 C +ATOM 631 NH1 ARG A 155 -10.088 -24.709 3.740 1.00 32.73 1 N +ATOM 632 NH2 ARG A 155 -11.176 -23.216 2.351 1.00 27.51 1 N +ATOM 633 N ASN A 156 -12.296 -28.342 -2.658 1.00 31.17 1 N +ATOM 634 CA ASN A 156 -13.143 -27.744 -3.664 1.00 31.56 1 C +ATOM 635 C ASN A 156 -12.340 -27.891 -4.982 1.00 30.64 1 C +ATOM 636 O ASN A 156 -11.643 -26.951 -5.439 1.00 31.67 1 O +ATOM 637 CB ASN A 156 -13.508 -26.303 -3.171 1.00 32.65 1 C +ATOM 638 CG ASN A 156 -13.693 -25.248 -4.286 1.00 35.96 1 C +ATOM 639 OD1 ASN A 156 -14.804 -25.089 -4.867 1.00 36.57 1 O +ATOM 640 ND2 ASN A 156 -12.640 -24.433 -4.491 1.00 39.04 1 N +ATOM 641 N HIS A 157 -12.399 -29.113 -5.533 1.00 28.49 1 N +ATOM 642 CA HIS A 157 -11.725 -29.445 -6.779 1.00 27.35 1 C +ATOM 643 C HIS A 157 -12.291 -28.562 -7.892 1.00 23.13 1 C +ATOM 644 O HIS A 157 -13.453 -28.186 -7.847 1.00 21.48 1 O +ATOM 645 CB HIS A 157 -11.836 -30.936 -7.121 1.00 28.83 1 C +ATOM 646 CG HIS A 157 -11.833 -31.830 -5.916 1.00 34.87 1 C +ATOM 647 ND1 HIS A 157 -10.733 -31.977 -5.090 1.00 37.46 1 N +ATOM 648 CD2 HIS A 157 -12.805 -32.622 -5.394 1.00 39.36 1 C +ATOM 649 CE1 HIS A 157 -11.035 -32.811 -4.107 1.00 40.00 1 C +ATOM 650 NE2 HIS A 157 -12.282 -33.221 -4.271 1.00 37.29 1 N +ATOM 651 N PRO A 158 -11.437 -28.184 -8.864 1.00 21.82 1 N +ATOM 652 CA PRO A 158 -11.924 -27.411 -9.987 1.00 19.61 1 C +ATOM 653 C PRO A 158 -12.980 -28.145 -10.833 1.00 18.29 1 C +ATOM 654 O PRO A 158 -12.752 -29.309 -11.172 1.00 17.86 1 O +ATOM 655 CB PRO A 158 -10.651 -27.187 -10.840 1.00 20.74 1 C +ATOM 656 CG PRO A 158 -9.811 -28.285 -10.559 1.00 22.69 1 C +ATOM 657 CD PRO A 158 -10.047 -28.630 -9.081 1.00 21.73 1 C +ATOM 658 N ASP A 159 -14.085 -27.469 -11.149 1.00 16.65 1 N +ATOM 659 CA ASP A 159 -15.050 -27.969 -12.084 1.00 15.43 1 C +ATOM 660 C ASP A 159 -14.662 -27.562 -13.483 1.00 14.91 1 C +ATOM 661 O ASP A 159 -14.878 -26.434 -13.908 1.00 16.50 1 O +ATOM 662 CB ASP A 159 -16.421 -27.473 -11.762 1.00 17.20 1 C +ATOM 663 CG ASP A 159 -17.485 -28.174 -12.613 1.00 14.58 1 C +ATOM 664 OD1 ASP A 159 -17.178 -28.997 -13.533 1.00 15.45 1 O +ATOM 665 OD2 ASP A 159 -18.701 -28.033 -12.265 1.00 21.21 1 O +ATOM 666 N THR A 160 -14.104 -28.534 -14.190 1.00 14.31 1 N +ATOM 667 CA THR A 160 -13.647 -28.242 -15.536 1.00 15.26 1 C +ATOM 668 C THR A 160 -14.553 -28.830 -16.598 1.00 15.35 1 C +ATOM 669 O THR A 160 -14.166 -28.955 -17.786 1.00 15.16 1 O +ATOM 670 CB THR A 160 -12.190 -28.717 -15.741 1.00 14.19 1 C +ATOM 671 OG1 THR A 160 -12.124 -30.121 -15.622 1.00 14.85 1 O +ATOM 672 CG2 THR A 160 -11.246 -28.103 -14.667 1.00 16.92 1 C +ATOM 673 N ARG A 161 -15.764 -29.186 -16.222 1.00 15.76 1 N +ATOM 674 CA ARG A 161 -16.687 -29.850 -17.165 1.00 15.79 1 C +ATOM 675 C ARG A 161 -17.080 -29.004 -18.383 1.00 13.41 1 C +ATOM 676 O ARG A 161 -17.326 -29.529 -19.468 1.00 14.26 1 O +ATOM 677 CB ARG A 161 -17.890 -30.367 -16.409 1.00 18.88 1 C +ATOM 678 CG ARG A 161 -17.511 -31.684 -15.651 1.00 21.25 1 C +ATOM 679 CD ARG A 161 -18.588 -32.243 -14.787 1.00 25.06 1 C +ATOM 680 NE ARG A 161 -19.046 -31.256 -13.844 1.00 21.63 1 N +ATOM 681 CZ ARG A 161 -20.099 -31.448 -13.040 1.00 30.08 1 C +ATOM 682 NH1 ARG A 161 -20.780 -32.603 -13.041 1.00 26.76 1 N +ATOM 683 NH2 ARG A 161 -20.479 -30.475 -12.252 1.00 29.03 1 N +ATOM 684 N THR A 162 -17.184 -27.690 -18.187 1.00 12.19 1 N +ATOM 685 CA THR A 162 -17.598 -26.741 -19.263 1.00 12.16 1 C +ATOM 686 C THR A 162 -17.017 -25.365 -18.951 1.00 12.89 1 C +ATOM 687 O THR A 162 -16.628 -25.063 -17.808 1.00 12.75 1 O +ATOM 688 CB THR A 162 -19.119 -26.534 -19.365 1.00 12.15 1 C +ATOM 689 OG1 THR A 162 -19.577 -25.909 -18.138 1.00 14.16 1 O +ATOM 690 CG2 THR A 162 -19.825 -27.885 -19.471 1.00 14.93 1 C +ATOM 691 N ARG A 163 -16.956 -24.526 -19.981 1.00 12.33 1 N +ATOM 692 CA ARG A 163 -16.584 -23.139 -19.820 1.00 12.71 1 C +ATOM 693 C ARG A 163 -17.375 -22.446 -18.696 1.00 13.02 1 C +ATOM 694 O ARG A 163 -16.792 -21.781 -17.840 1.00 14.83 1 O +ATOM 695 CB ARG A 163 -16.657 -22.408 -21.178 1.00 11.42 1 C +ATOM 696 CG ARG A 163 -16.058 -20.979 -21.038 1.00 13.63 1 C +ATOM 697 CD ARG A 163 -16.518 -20.086 -22.169 1.00 14.95 1 C +ATOM 698 NE ARG A 163 -17.973 -19.858 -22.130 1.00 15.68 1 N +ATOM 699 CZ ARG A 163 -18.722 -19.051 -21.348 1.00 22.49 1 C +ATOM 700 NH1 ARG A 163 -18.236 -18.281 -20.387 1.00 26.12 1 N +ATOM 701 NH2 ARG A 163 -20.060 -19.072 -21.495 1.00 29.89 1 N +ATOM 702 N ALA A 164 -18.688 -22.615 -18.749 1.00 14.25 1 N +ATOM 703 CA ALA A 164 -19.618 -21.950 -17.802 1.00 13.09 1 C +ATOM 704 C ALA A 164 -19.245 -22.402 -16.376 1.00 13.27 1 C +ATOM 705 O ALA A 164 -18.987 -21.561 -15.532 1.00 13.96 1 O +ATOM 706 CB ALA A 164 -21.059 -22.314 -18.132 1.00 14.79 1 C +ATOM 707 N ALA A 165 -19.037 -23.696 -16.201 1.00 12.98 1 N +ATOM 708 CA ALA A 165 -18.752 -24.216 -14.869 1.00 13.22 1 C +ATOM 709 C ALA A 165 -17.383 -23.778 -14.422 1.00 12.95 1 C +ATOM 710 O ALA A 165 -17.230 -23.401 -13.237 1.00 14.37 1 O +ATOM 711 CB ALA A 165 -18.869 -25.736 -14.850 1.00 13.75 1 C +ATOM 712 N PHE A 166 -16.415 -23.790 -15.325 1.00 11.92 1 N +ATOM 713 CA PHE A 166 -15.049 -23.503 -14.872 1.00 11.17 1 C +ATOM 714 C PHE A 166 -14.838 -22.001 -14.619 1.00 10.12 1 C +ATOM 715 O PHE A 166 -14.116 -21.586 -13.641 1.00 11.37 1 O +ATOM 716 CB PHE A 166 -14.091 -23.952 -15.993 1.00 13.11 1 C +ATOM 717 CG PHE A 166 -12.649 -23.858 -15.628 1.00 13.82 1 C +ATOM 718 CD1 PHE A 166 -12.147 -24.398 -14.401 1.00 15.71 1 C +ATOM 719 CD2 PHE A 166 -11.745 -23.268 -16.529 1.00 15.50 1 C +ATOM 720 CE1 PHE A 166 -10.728 -24.308 -14.122 1.00 14.61 1 C +ATOM 721 CE2 PHE A 166 -10.451 -23.171 -16.254 1.00 14.30 1 C +ATOM 722 CZ PHE A 166 -9.910 -23.674 -15.073 1.00 13.84 1 C +ATOM 723 N THR A 167 -15.312 -21.147 -15.515 1.00 11.40 1 N +ATOM 724 CA THR A 167 -15.264 -19.718 -15.289 1.00 10.41 1 C +ATOM 725 C THR A 167 -15.922 -19.344 -13.948 1.00 10.86 1 C +ATOM 726 O THR A 167 -15.420 -18.504 -13.221 1.00 12.56 1 O +ATOM 727 CB THR A 167 -15.902 -18.897 -16.455 1.00 12.01 1 C +ATOM 728 OG1 THR A 167 -17.196 -19.405 -16.721 1.00 12.96 1 O +ATOM 729 CG2 THR A 167 -15.032 -19.016 -17.795 1.00 12.77 1 C +ATOM 730 N GLN A 168 -17.059 -19.974 -13.655 1.00 13.11 1 N +ATOM 731 CA GLN A 168 -17.740 -19.628 -12.390 1.00 12.05 1 C +ATOM 732 C GLN A 168 -16.951 -20.170 -11.197 1.00 11.47 1 C +ATOM 733 O GLN A 168 -16.769 -19.410 -10.237 1.00 12.60 1 O +ATOM 734 CB GLN A 168 -19.191 -20.179 -12.385 1.00 13.37 1 C +ATOM 735 CG GLN A 168 -20.120 -19.455 -13.399 1.00 14.45 1 C +ATOM 736 CD GLN A 168 -20.283 -17.953 -13.037 1.00 14.70 1 C +ATOM 737 OE1 GLN A 168 -20.745 -17.674 -11.927 1.00 16.89 1 O +ATOM 738 NE2 GLN A 168 -19.961 -17.038 -13.919 1.00 16.68 1 N +ATOM 739 N TRP A 169 -16.471 -21.407 -11.288 1.00 12.13 1 N +ATOM 740 CA TRP A 169 -15.698 -22.071 -10.267 1.00 11.09 1 C +ATOM 741 C TRP A 169 -14.484 -21.185 -9.921 1.00 11.79 1 C +ATOM 742 O TRP A 169 -14.204 -20.889 -8.744 1.00 13.82 1 O +ATOM 743 CB TRP A 169 -15.276 -23.508 -10.677 1.00 12.97 1 C +ATOM 744 CG TRP A 169 -14.219 -23.991 -9.730 1.00 13.02 1 C +ATOM 745 CD1 TRP A 169 -14.434 -24.550 -8.486 1.00 18.34 1 C +ATOM 746 CD2 TRP A 169 -12.818 -23.813 -9.860 1.00 15.83 1 C +ATOM 747 NE1 TRP A 169 -13.232 -24.782 -7.875 1.00 16.87 1 N +ATOM 748 CE2 TRP A 169 -12.212 -24.338 -8.683 1.00 16.75 1 C +ATOM 749 CE3 TRP A 169 -11.987 -23.284 -10.854 1.00 15.30 1 C +ATOM 750 CZ2 TRP A 169 -10.795 -24.291 -8.486 1.00 13.89 1 C +ATOM 751 CZ3 TRP A 169 -10.577 -23.283 -10.658 1.00 18.27 1 C +ATOM 752 CH2 TRP A 169 -10.011 -23.776 -9.483 1.00 17.82 1 C +ATOM 753 N LEU A 170 -13.795 -20.711 -10.967 1.00 11.56 1 N +ATOM 754 CA LEU A 170 -12.637 -19.899 -10.717 1.00 12.00 1 C +ATOM 755 C LEU A 170 -12.960 -18.518 -10.093 1.00 10.75 1 C +ATOM 756 O LEU A 170 -12.217 -17.997 -9.242 1.00 12.31 1 O +ATOM 757 CB LEU A 170 -11.869 -19.747 -12.042 1.00 11.79 1 C +ATOM 758 CG LEU A 170 -10.564 -18.953 -12.009 1.00 11.77 1 C +ATOM 759 CD1 LEU A 170 -9.529 -19.464 -11.091 1.00 15.48 1 C +ATOM 760 CD2 LEU A 170 -9.972 -19.188 -13.430 1.00 14.23 1 C +ATOM 761 N SEC A 171 -14.073 -17.903 -10.518 1.00 11.00 1 N +ATOM 762 CA SEC A 171 -14.594 -16.689 -9.854 1.00 9.98 1 C +ATOM 763 CB SEC A 171 -15.883 -16.222 -10.541 1.00 14.72 1 C +ATOM 764 SE SEC A 171 -16.486 -14.517 -9.803 0.94 13.52 1 SE +ATOM 765 C SEC A 171 -14.842 -16.922 -8.384 1.00 12.24 1 C +ATOM 766 O SEC A 171 -14.449 -16.080 -7.519 1.00 12.73 1 O +ATOM 767 N HIS A 172 -15.479 -18.051 -8.052 1.00 10.21 1 N +ATOM 768 CA HIS A 172 -15.902 -18.218 -6.633 1.00 11.88 1 C +ATOM 769 C HIS A 172 -14.587 -18.452 -5.847 1.00 12.37 1 C +ATOM 770 O HIS A 172 -14.454 -17.960 -4.681 1.00 12.95 1 O +ATOM 771 CB HIS A 172 -16.928 -19.385 -6.509 1.00 13.77 1 C +ATOM 772 CG HIS A 172 -18.311 -19.036 -6.997 1.00 14.33 1 C +ATOM 773 ND1 HIS A 172 -19.008 -17.960 -6.481 1.00 15.99 1 N +ATOM 774 CD2 HIS A 172 -19.111 -19.563 -7.972 1.00 15.82 1 C +ATOM 775 CE1 HIS A 172 -20.180 -17.847 -7.091 1.00 19.91 1 C +ATOM 776 NE2 HIS A 172 -20.250 -18.793 -8.020 1.00 18.57 1 N +ATOM 777 N LEU A 173 -13.615 -19.162 -6.436 1.00 10.95 1 N +ATOM 778 CA LEU A 173 -12.294 -19.344 -5.741 1.00 12.10 1 C +ATOM 779 C LEU A 173 -11.610 -17.998 -5.534 1.00 11.63 1 C +ATOM 780 O LEU A 173 -11.116 -17.692 -4.452 1.00 11.09 1 O +ATOM 781 CB LEU A 173 -11.362 -20.169 -6.622 1.00 12.14 1 C +ATOM 782 CG LEU A 173 -9.971 -20.358 -6.052 1.00 15.02 1 C +ATOM 783 CD1 LEU A 173 -10.082 -21.318 -4.902 1.00 20.03 1 C +ATOM 784 CD2 LEU A 173 -8.951 -20.837 -7.096 1.00 14.23 1 C +ATOM 785 N HIS A 174 -11.464 -17.221 -6.592 1.00 10.96 1 N +ATOM 786 CA HIS A 174 -10.920 -15.860 -6.471 1.00 11.01 1 C +ATOM 787 C HIS A 174 -11.626 -15.074 -5.336 1.00 10.39 1 C +ATOM 788 O HIS A 174 -10.962 -14.371 -4.513 1.00 9.29 1 O +ATOM 789 CB HIS A 174 -10.900 -15.143 -7.829 1.00 10.75 1 C +ATOM 790 CG HIS A 174 -10.122 -13.855 -7.851 1.00 11.30 1 C +ATOM 791 ND1 HIS A 174 -9.773 -13.258 -9.052 1.00 10.59 1 N +ATOM 792 CD2 HIS A 174 -9.522 -13.088 -6.879 1.00 9.20 1 C +ATOM 793 CE1 HIS A 174 -9.068 -12.169 -8.831 1.00 11.96 1 C +ATOM 794 NE2 HIS A 174 -8.887 -12.035 -7.523 1.00 12.38 1 N +ATOM 795 N ASN A 175 -12.952 -15.206 -5.287 1.00 11.25 1 N +ATOM 796 CA ASN A 175 -13.728 -14.553 -4.169 1.00 11.46 1 C +ATOM 797 C ASN A 175 -13.335 -15.064 -2.801 1.00 11.88 1 C +ATOM 798 O ASN A 175 -13.343 -14.245 -1.822 1.00 11.74 1 O +ATOM 799 CB ASN A 175 -15.235 -14.568 -4.423 1.00 11.43 1 C +ATOM 800 CG ASN A 175 -15.680 -13.518 -5.329 1.00 11.57 1 C +ATOM 801 OD1 ASN A 175 -16.779 -13.659 -5.936 1.00 15.66 1 O +ATOM 802 ND2 ASN A 175 -14.960 -12.422 -5.439 1.00 7.03 1 N +ATOM 803 N GLU A 176 -13.029 -16.340 -2.694 1.00 11.12 1 N +ATOM 804 CA GLU A 176 -12.536 -16.821 -1.383 1.00 11.63 1 C +ATOM 805 C GLU A 176 -11.276 -16.111 -0.966 1.00 11.70 1 C +ATOM 806 O GLU A 176 -11.128 -15.686 0.244 1.00 13.26 1 O +ATOM 807 CB GLU A 176 -12.298 -18.330 -1.342 1.00 12.26 1 C +ATOM 808 CG GLU A 176 -13.554 -19.129 -1.661 1.00 12.35 1 C +ATOM 809 CD GLU A 176 -13.281 -20.582 -1.547 1.00 15.15 1 C +ATOM 810 OE1 GLU A 176 -12.215 -21.043 -1.115 1.00 17.33 1 O +ATOM 811 OE2 GLU A 176 -14.182 -21.318 -1.965 1.00 23.72 1 O +ATOM 812 N VAL A 177 -10.371 -15.916 -1.919 1.00 10.66 1 N +ATOM 813 CA VAL A 177 -9.144 -15.203 -1.600 1.00 10.24 1 C +ATOM 814 C VAL A 177 -9.416 -13.738 -1.285 1.00 11.35 1 C +ATOM 815 O VAL A 177 -8.806 -13.168 -0.341 1.00 11.82 1 O +ATOM 816 CB VAL A 177 -8.101 -15.367 -2.740 1.00 10.53 1 C +ATOM 817 CG1 VAL A 177 -6.797 -14.575 -2.473 1.00 12.02 1 C +ATOM 818 CG2 VAL A 177 -7.801 -16.857 -2.957 1.00 11.37 1 C +ATOM 819 N ASN A 178 -10.253 -13.064 -2.097 1.00 11.20 1 N +ATOM 820 CA ASN A 178 -10.680 -11.660 -1.849 1.00 11.33 1 C +ATOM 821 C ASN A 178 -11.211 -11.540 -0.428 1.00 14.23 1 C +ATOM 822 O ASN A 178 -10.691 -10.653 0.354 1.00 12.81 1 O +ATOM 823 CB ASN A 178 -11.796 -11.202 -2.822 1.00 14.08 1 C +ATOM 824 CG ASN A 178 -11.335 -11.118 -4.243 1.00 12.68 1 C +ATOM 825 OD1 ASN A 178 -10.166 -10.985 -4.489 1.00 12.61 1 O +ATOM 826 ND2 ASN A 178 -12.278 -11.081 -5.186 1.00 12.62 1 N +ATOM 827 N ARG A 179 -12.111 -12.457 -0.032 1.00 12.23 1 N +ATOM 828 CA ARG A 179 -12.724 -12.285 1.332 1.00 13.29 1 C +ATOM 829 C ARG A 179 -11.617 -12.506 2.405 1.00 11.61 1 C +ATOM 830 O ARG A 179 -11.542 -11.767 3.434 1.00 10.86 1 O +ATOM 831 CB ARG A 179 -13.877 -13.261 1.523 1.00 12.97 1 C +ATOM 832 CG ARG A 179 -14.474 -13.181 2.921 1.00 18.34 1 C +ATOM 833 CD ARG A 179 -15.624 -14.160 3.041 1.00 24.18 1 C +ATOM 834 NE ARG A 179 -16.290 -14.041 4.370 1.00 26.90 1 N +ATOM 835 CZ ARG A 179 -17.064 -13.005 4.755 1.00 26.91 1 C +ATOM 836 NH1 ARG A 179 -17.282 -11.958 3.953 1.00 26.55 1 N +ATOM 837 NH2 ARG A 179 -17.641 -12.998 5.972 1.00 21.37 1 N +ATOM 838 N LYS A 180 -10.760 -13.517 2.199 1.00 9.77 1 N +ATOM 839 CA LYS A 180 -9.610 -13.724 3.126 1.00 9.68 1 C +ATOM 840 C LYS A 180 -8.813 -12.460 3.398 1.00 11.65 1 C +ATOM 841 O LYS A 180 -8.323 -12.222 4.549 1.00 12.63 1 O +ATOM 842 CB LYS A 180 -8.696 -14.852 2.497 1.00 10.54 1 C +ATOM 843 CG LYS A 180 -7.431 -15.014 3.259 1.00 12.26 1 C +ATOM 844 CD LYS A 180 -6.432 -15.901 2.505 1.00 14.98 1 C +ATOM 845 CE LYS A 180 -5.255 -16.238 3.436 1.00 18.01 1 C +ATOM 846 NZ LYS A 180 -4.208 -16.931 2.665 1.00 22.74 1 N +ATOM 847 N LEU A 181 -8.581 -11.683 2.346 1.00 9.46 1 N +ATOM 848 CA LEU A 181 -7.739 -10.464 2.329 1.00 11.63 1 C +ATOM 849 C LEU A 181 -8.462 -9.137 2.570 1.00 10.60 1 C +ATOM 850 O LEU A 181 -7.867 -8.020 2.500 1.00 13.09 1 O +ATOM 851 CB LEU A 181 -6.953 -10.371 0.991 1.00 13.42 1 C +ATOM 852 CG LEU A 181 -6.151 -11.598 0.645 1.00 10.70 1 C +ATOM 853 CD1 LEU A 181 -5.490 -11.456 -0.793 1.00 13.64 1 C +ATOM 854 CD2 LEU A 181 -5.047 -11.808 1.702 1.00 12.67 1 C +ATOM 855 N GLY A 182 -9.779 -9.218 2.880 1.00 11.80 1 N +ATOM 856 CA GLY A 182 -10.513 -8.006 3.206 1.00 13.47 1 C +ATOM 857 C GLY A 182 -10.961 -7.221 1.989 1.00 14.13 1 C +ATOM 858 O GLY A 182 -11.114 -6.018 2.099 1.00 15.45 1 O +ATOM 859 N LYS A 183 -11.052 -7.906 0.823 1.00 12.88 1 N +ATOM 860 CA LYS A 183 -11.454 -7.279 -0.423 1.00 13.43 1 C +ATOM 861 C LYS A 183 -12.928 -7.698 -0.699 1.00 13.95 1 C +ATOM 862 O LYS A 183 -13.338 -8.801 -0.335 1.00 14.15 1 O +ATOM 863 CB LYS A 183 -10.560 -7.845 -1.540 1.00 12.69 1 C +ATOM 864 CG LYS A 183 -9.159 -7.439 -1.417 1.00 12.62 1 C +ATOM 865 CD LYS A 183 -8.317 -8.071 -2.587 1.00 12.62 1 C +ATOM 866 CE LYS A 183 -6.838 -8.070 -2.352 1.00 13.16 1 C +ATOM 867 NZ LYS A 183 -6.372 -6.639 -2.649 1.00 16.93 1 N +ATOM 868 N PRO A 184 -13.687 -6.867 -1.383 1.00 16.66 1 N +ATOM 869 CA PRO A 184 -15.111 -7.285 -1.620 1.00 16.80 1 C +ATOM 870 C PRO A 184 -15.217 -8.372 -2.684 1.00 15.27 1 C +ATOM 871 O PRO A 184 -14.237 -8.611 -3.435 1.00 15.92 1 O +ATOM 872 CB PRO A 184 -15.795 -6.014 -2.210 1.00 17.79 1 C +ATOM 873 CG PRO A 184 -14.724 -5.014 -2.444 1.00 19.07 1 C +ATOM 874 CD PRO A 184 -13.366 -5.537 -1.915 1.00 17.78 1 C +ATOM 875 N ASP A 185 -16.400 -8.983 -2.748 1.00 16.08 1 N +ATOM 876 CA ASP A 185 -16.721 -10.004 -3.724 1.00 16.90 1 C +ATOM 877 C ASP A 185 -16.883 -9.394 -5.075 1.00 16.10 1 C +ATOM 878 O ASP A 185 -17.448 -8.319 -5.218 1.00 17.80 1 O +ATOM 879 CB ASP A 185 -18.043 -10.776 -3.384 1.00 17.01 1 C +ATOM 880 CG ASP A 185 -17.858 -11.950 -2.393 1.00 22.49 1 C +ATOM 881 OD1 ASP A 185 -16.743 -12.540 -2.201 1.00 21.29 1 O +ATOM 882 OD2 ASP A 185 -18.900 -12.310 -1.764 1.00 26.55 1 O +ATOM 883 N PHE A 186 -16.335 -10.083 -6.065 1.00 13.15 1 N +ATOM 884 CA PHE A 186 -16.613 -9.736 -7.435 1.00 13.83 1 C +ATOM 885 C PHE A 186 -17.886 -10.427 -7.823 1.00 12.58 1 C +ATOM 886 O PHE A 186 -18.138 -11.574 -7.489 1.00 15.40 1 O +ATOM 887 CB PHE A 186 -15.440 -10.200 -8.292 1.00 12.90 1 C +ATOM 888 CG PHE A 186 -15.513 -9.754 -9.692 1.00 13.08 1 C +ATOM 889 CD1 PHE A 186 -14.978 -8.499 -10.051 1.00 13.30 1 C +ATOM 890 CD2 PHE A 186 -16.107 -10.555 -10.663 1.00 16.02 1 C +ATOM 891 CE1 PHE A 186 -14.995 -8.104 -11.362 1.00 16.98 1 C +ATOM 892 CE2 PHE A 186 -16.153 -10.117 -12.007 1.00 13.66 1 C +ATOM 893 CZ PHE A 186 -15.598 -8.941 -12.339 1.00 14.72 1 C +ATOM 894 N ASP A 187 -18.754 -9.708 -8.528 1.00 13.85 1 N +ATOM 895 CA ASP A 187 -20.019 -10.290 -8.963 1.00 13.76 1 C +ATOM 896 C ASP A 187 -19.790 -11.291 -10.105 1.00 13.28 1 C +ATOM 897 O ASP A 187 -19.347 -10.891 -11.197 1.00 13.06 1 O +ATOM 898 CB ASP A 187 -20.946 -9.143 -9.366 1.00 14.31 1 C +ATOM 899 CG ASP A 187 -22.257 -9.601 -9.923 1.00 14.94 1 C +ATOM 900 OD1 ASP A 187 -22.421 -10.799 -10.247 1.00 16.95 1 O +ATOM 901 OD2 ASP A 187 -23.126 -8.687 -9.980 1.00 17.87 1 O +ATOM 902 N SEC A 188 -19.965 -12.576 -9.828 1.00 12.66 1 N +ATOM 903 CA SEC A 188 -19.639 -13.630 -10.775 1.00 14.26 1 C +ATOM 904 CB SEC A 188 -19.785 -15.025 -10.148 1.00 13.68 1 C +ATOM 905 SE SEC A 188 -18.377 -15.248 -8.781 0.94 14.35 1 SE +ATOM 906 C SEC A 188 -20.444 -13.534 -12.054 1.00 14.08 1 C +ATOM 907 O SEC A 188 -20.053 -14.130 -13.076 1.00 13.32 1 O +ATOM 908 N SER A 189 -21.552 -12.788 -12.019 1.00 13.42 1 N +ATOM 909 CA SER A 189 -22.401 -12.655 -13.229 1.00 14.79 1 C +ATOM 910 C SER A 189 -21.644 -11.841 -14.268 1.00 15.34 1 C +ATOM 911 O SER A 189 -22.003 -11.877 -15.470 1.00 15.45 1 O +ATOM 912 CB SER A 189 -23.774 -12.036 -12.866 1.00 13.76 1 C +ATOM 913 OG SER A 189 -23.659 -10.676 -12.646 1.00 16.81 1 O +ATOM 914 N LYS A 190 -20.645 -11.075 -13.814 1.00 13.97 1 N +ATOM 915 CA LYS A 190 -19.834 -10.194 -14.662 1.00 15.06 1 C +ATOM 916 C LYS A 190 -18.618 -10.873 -15.299 1.00 15.03 1 C +ATOM 917 O LYS A 190 -17.883 -10.244 -16.063 1.00 13.72 1 O +ATOM 918 CB LYS A 190 -19.435 -8.930 -13.874 1.00 16.78 1 C +ATOM 919 CG LYS A 190 -20.627 -8.173 -13.276 1.00 20.13 1 C +ATOM 920 CD LYS A 190 -21.839 -8.239 -14.287 1.00 27.26 1 C +ATOM 921 CE LYS A 190 -23.121 -7.576 -13.743 1.00 31.77 1 C +ATOM 922 NZ LYS A 190 -24.258 -8.352 -14.180 1.00 28.76 1 N +ATOM 923 N VAL A 191 -18.405 -12.170 -15.031 1.00 13.88 1 N +ATOM 924 CA VAL A 191 -17.096 -12.754 -15.474 1.00 16.53 1 C +ATOM 925 C VAL A 191 -16.905 -12.791 -17.002 1.00 14.19 1 C +ATOM 926 O VAL A 191 -15.763 -12.593 -17.494 1.00 15.19 1 O +ATOM 927 CB VAL A 191 -16.796 -14.155 -14.935 1.00 15.16 1 C +ATOM 928 CG1 VAL A 191 -16.660 -14.137 -13.410 1.00 18.97 1 C +ATOM 929 CG2 VAL A 191 -17.779 -15.173 -15.461 1.00 20.04 1 C +ATOM 930 N ASP A 192 -17.980 -12.988 -17.759 1.00 14.49 1 N +ATOM 931 CA ASP A 192 -17.792 -13.052 -19.235 1.00 14.69 1 C +ATOM 932 C ASP A 192 -17.500 -11.646 -19.769 1.00 14.88 1 C +ATOM 933 O ASP A 192 -16.651 -11.484 -20.687 1.00 16.59 1 O +ATOM 934 CB ASP A 192 -19.005 -13.582 -19.982 1.00 16.97 1 C +ATOM 935 CG ASP A 192 -19.446 -15.091 -19.625 1.00 20.64 1 C +ATOM 936 OD1 ASP A 192 -18.763 -15.879 -18.910 1.00 22.72 1 O +ATOM 937 OD2 ASP A 192 -20.593 -15.431 -20.051 1.00 26.46 1 O +ATOM 938 N GLU A 193 -18.184 -10.635 -19.276 1.00 12.57 1 N +ATOM 939 CA GLU A 193 -17.899 -9.232 -19.601 1.00 14.03 1 C +ATOM 940 C GLU A 193 -16.478 -8.834 -19.234 1.00 14.23 1 C +ATOM 941 O GLU A 193 -15.729 -8.335 -20.065 1.00 15.82 1 O +ATOM 942 CB GLU A 193 -18.890 -8.302 -18.937 1.00 13.89 1 C +ATOM 943 CG GLU A 193 -20.209 -8.346 -19.693 1.00 16.95 1 C +ATOM 944 CD GLU A 193 -21.268 -7.641 -18.960 1.00 16.86 1 C +ATOM 945 OE1 GLU A 193 -21.464 -6.422 -19.212 1.00 19.19 1 O +ATOM 946 OE2 GLU A 193 -21.867 -8.216 -18.046 1.00 19.28 1 O +ATOM 947 N ARG A 194 -16.145 -9.081 -17.989 1.00 13.58 1 N +ATOM 948 CA ARG A 194 -14.810 -8.732 -17.491 1.00 11.76 1 C +ATOM 949 C ARG A 194 -13.607 -9.344 -18.237 1.00 12.53 1 C +ATOM 950 O ARG A 194 -12.603 -8.655 -18.504 1.00 13.08 1 O +ATOM 951 CB ARG A 194 -14.723 -9.163 -15.998 1.00 12.30 1 C +ATOM 952 CG ARG A 194 -13.374 -8.898 -15.285 1.00 14.92 1 C +ATOM 953 CD ARG A 194 -12.979 -7.435 -15.344 1.00 11.27 1 C +ATOM 954 NE ARG A 194 -11.614 -7.191 -14.787 1.00 13.41 1 N +ATOM 955 CZ ARG A 194 -10.495 -7.252 -15.504 1.00 13.82 1 C +ATOM 956 NH1 ARG A 194 -10.510 -7.601 -16.797 1.00 13.38 1 N +ATOM 957 NH2 ARG A 194 -9.314 -6.936 -14.961 1.00 13.90 1 N +ATOM 958 N TRP A 195 -13.721 -10.643 -18.553 1.00 12.13 1 N +ATOM 959 CA TRP A 195 -12.550 -11.324 -19.066 1.00 12.57 1 C +ATOM 960 C TRP A 195 -12.609 -11.686 -20.522 1.00 15.02 1 C +ATOM 961 O TRP A 195 -11.565 -12.075 -21.071 1.00 18.52 1 O +ATOM 962 CB TRP A 195 -12.200 -12.520 -18.192 1.00 13.42 1 C +ATOM 963 CG TRP A 195 -11.777 -12.118 -16.789 1.00 11.34 1 C +ATOM 964 CD1 TRP A 195 -12.479 -12.220 -15.564 1.00 10.97 1 C +ATOM 965 CD2 TRP A 195 -10.564 -11.453 -16.445 1.00 13.39 1 C +ATOM 966 NE1 TRP A 195 -11.726 -11.710 -14.517 1.00 11.35 1 N +ATOM 967 CE2 TRP A 195 -10.556 -11.229 -15.030 1.00 11.96 1 C +ATOM 968 CE3 TRP A 195 -9.485 -10.995 -17.210 1.00 12.11 1 C +ATOM 969 CZ2 TRP A 195 -9.502 -10.581 -14.391 1.00 10.20 1 C +ATOM 970 CZ3 TRP A 195 -8.434 -10.411 -16.587 1.00 12.40 1 C +ATOM 971 CH2 TRP A 195 -8.437 -10.184 -15.177 1.00 9.61 1 C +ATOM 972 N ARG A 196 -13.772 -11.643 -21.143 1.00 13.63 1 N +ATOM 973 CA ARG A 196 -13.758 -12.007 -22.575 1.00 14.36 1 C +ATOM 974 C ARG A 196 -14.470 -10.972 -23.496 1.00 14.48 1 C +ATOM 975 O ARG A 196 -13.869 -10.512 -24.491 1.00 16.05 1 O +ATOM 976 CB ARG A 196 -14.430 -13.323 -22.751 1.00 12.99 1 C +ATOM 977 CG ARG A 196 -14.378 -13.834 -24.218 1.00 14.96 1 C +ATOM 978 CD ARG A 196 -15.074 -15.182 -24.401 1.00 24.83 1 C +ATOM 979 NE ARG A 196 -16.505 -14.909 -24.676 1.00 33.07 1 N +ATOM 980 CZ ARG A 196 -17.552 -15.772 -24.703 1.00 37.59 1 C +ATOM 981 NH1 ARG A 196 -17.446 -17.076 -24.403 1.00 36.37 1 N +ATOM 982 NH2 ARG A 196 -18.757 -15.302 -25.027 1.00 37.30 1 N +ATOM 983 N ASP A 197 -15.698 -10.617 -23.131 1.00 14.00 1 N +ATOM 984 CA ASP A 197 -16.569 -9.946 -24.080 1.00 15.95 1 C +ATOM 985 C ASP A 197 -16.516 -8.408 -23.992 1.00 17.65 1 C +ATOM 986 O ASP A 197 -16.837 -7.717 -24.955 1.00 20.30 1 O +ATOM 987 CB ASP A 197 -17.994 -10.415 -23.887 1.00 18.82 1 C +ATOM 988 CG ASP A 197 -18.181 -11.899 -24.133 1.00 16.11 1 C +ATOM 989 OD1 ASP A 197 -17.493 -12.524 -24.960 1.00 20.69 1 O +ATOM 990 OD2 ASP A 197 -19.027 -12.485 -23.451 1.00 20.82 1 O +ATOM 991 N GLY A 198 -16.067 -7.864 -22.861 1.00 15.63 1 N +ATOM 992 CA GLY A 198 -16.170 -6.464 -22.607 1.00 17.49 1 C +ATOM 993 C GLY A 198 -17.542 -6.123 -22.067 1.00 18.33 1 C +ATOM 994 O GLY A 198 -18.584 -6.791 -22.377 1.00 18.00 1 O +ATOM 995 N TRP A 199 -17.555 -5.029 -21.330 1.00 18.77 1 N +ATOM 996 CA TRP A 199 -18.783 -4.576 -20.693 1.00 21.08 1 C +ATOM 997 C TRP A 199 -19.839 -4.270 -21.767 1.00 22.01 1 C +ATOM 998 O TRP A 199 -19.551 -3.691 -22.816 1.00 21.81 1 O +ATOM 999 CB TRP A 199 -18.492 -3.375 -19.816 1.00 19.91 1 C +ATOM 1000 CG TRP A 199 -17.473 -3.689 -18.841 1.00 20.38 1 C +ATOM 1001 CD1 TRP A 199 -16.172 -3.319 -18.855 1.00 20.02 1 C +ATOM 1002 CD2 TRP A 199 -17.655 -4.510 -17.683 1.00 19.52 1 C +ATOM 1003 NE1 TRP A 199 -15.544 -3.810 -17.763 1.00 16.70 1 N +ATOM 1004 CE2 TRP A 199 -16.408 -4.572 -17.030 1.00 18.02 1 C +ATOM 1005 CE3 TRP A 199 -18.758 -5.189 -17.141 1.00 21.64 1 C +ATOM 1006 CZ2 TRP A 199 -16.214 -5.292 -15.843 1.00 19.19 1 C +ATOM 1007 CZ3 TRP A 199 -18.578 -5.944 -15.942 1.00 25.62 1 C +ATOM 1008 CH2 TRP A 199 -17.306 -5.952 -15.294 1.00 18.25 1 C +ATOM 1009 N LYS A 200 -21.072 -4.684 -21.508 1.00 23.89 1 N +ATOM 1010 CA LYS A 200 -22.149 -4.454 -22.486 1.00 24.18 1 C +ATOM 1011 C LYS A 200 -22.418 -2.981 -22.886 1.00 25.39 1 C +ATOM 1012 O LYS A 200 -22.885 -2.714 -24.032 1.00 26.09 1 O +ATOM 1013 CB LYS A 200 -23.393 -5.176 -22.007 1.00 24.42 1 C +ATOM 1014 CG LYS A 200 -23.265 -6.641 -22.272 1.00 22.08 1 C +ATOM 1015 CD LYS A 200 -24.207 -7.454 -21.397 1.00 22.28 1 C +ATOM 1016 CE LYS A 200 -24.354 -8.851 -21.937 1.00 25.00 1 C +ATOM 1017 NZ LYS A 200 -25.185 -9.685 -21.055 1.00 24.74 1 N +ATOM 1018 N ASP A 201 -22.088 -2.040 -21.991 1.00 26.56 1 N +ATOM 1019 CA ASP A 201 -22.152 -0.597 -22.290 1.00 27.02 1 C +ATOM 1020 C ASP A 201 -21.109 -0.051 -23.288 1.00 27.43 1 C +ATOM 1021 O ASP A 201 -21.157 1.141 -23.671 1.00 28.97 1 O +ATOM 1022 CB ASP A 201 -22.119 0.198 -20.963 1.00 27.12 1 C +ATOM 1023 CG ASP A 201 -20.766 0.122 -20.241 1.00 29.18 1 C +ATOM 1024 OD1 ASP A 201 -19.812 -0.552 -20.734 1.00 32.71 1 O +ATOM 1025 OD2 ASP A 201 -20.651 0.771 -19.183 1.00 26.57 1 O +ATOM 1026 N GLY A 202 -20.148 -0.876 -23.688 1.00 25.99 1 N +ATOM 1027 CA GLY A 202 -19.196 -0.431 -24.705 1.00 25.86 1 C +ATOM 1028 C GLY A 202 -17.938 0.253 -24.212 1.00 24.86 1 C +ATOM 1029 O GLY A 202 -17.124 0.675 -25.034 1.00 26.13 1 O +ATOM 1030 N SER A 203 -17.748 0.300 -22.879 1.00 25.28 1 N +ATOM 1031 CA SER A 203 -16.632 1.054 -22.272 1.00 25.22 1 C +ATOM 1032 C SER A 203 -15.250 0.395 -22.501 1.00 26.24 1 C +ATOM 1033 O SER A 203 -14.224 0.951 -22.114 1.00 27.04 1 O +ATOM 1034 CB SER A 203 -16.883 1.386 -20.768 1.00 26.32 1 C +ATOM 1035 OG SER A 203 -17.090 0.222 -19.944 1.00 24.51 1 O +ATOM 1036 N SEC A 204 -15.202 -0.739 -23.193 1.00 27.11 1 N +ATOM 1037 CA SEC A 204 -13.906 -1.388 -23.514 1.00 28.01 1 C +ATOM 1038 CB SEC A 204 -13.874 -2.922 -23.336 1.00 25.34 1 C +ATOM 1039 SE SEC A 204 -14.207 -3.197 -21.446 0.94 22.92 1 SE +ATOM 1040 C SEC A 204 -13.440 -1.059 -24.902 1.00 31.04 1 C +ATOM 1041 O SEC A 204 -12.228 -1.135 -25.205 1.00 32.92 1 O +ATOM 1042 N ASP A 205 -14.384 -0.686 -25.755 1.00 34.19 1 N +ATOM 1043 CA ASP A 205 -14.077 -0.186 -27.100 1.00 36.99 1 C +ATOM 1044 C ASP A 205 -13.436 1.207 -27.073 1.00 37.16 1 C +ATOM 1045 O ASP A 205 -13.891 2.082 -26.336 1.00 38.49 1 O +ATOM 1046 CB ASP A 205 -15.336 -0.161 -27.944 1.00 38.04 1 C +ATOM 1047 CG ASP A 205 -16.054 -1.499 -27.942 1.00 40.99 1 C +ATOM 1048 OD1 ASP A 205 -15.365 -2.555 -28.092 1.00 46.37 1 O +ATOM 1049 OD2 ASP A 205 -17.303 -1.491 -27.750 1.00 43.98 1 O +TER +HETATM 1050 PA FAD A 300 -6.734 -9.115 -7.629 1.00 13.20 2 P +HETATM 1051 O1A FAD A 300 -5.372 -9.371 -8.075 1.00 11.48 2 O +HETATM 1052 O2A FAD A 300 -7.404 -10.013 -6.625 1.00 13.66 2 O +HETATM 1053 O5B FAD A 300 -7.707 -9.146 -8.881 1.00 11.17 2 O +HETATM 1054 C5B FAD A 300 -7.306 -8.614 -10.153 1.00 11.36 2 C +HETATM 1055 C4B FAD A 300 -8.577 -8.248 -10.941 1.00 11.70 2 C +HETATM 1056 O4B FAD A 300 -9.400 -9.404 -11.178 1.00 11.60 2 O +HETATM 1057 C3B FAD A 300 -9.528 -7.311 -10.198 1.00 10.17 2 C +HETATM 1058 O3B FAD A 300 -9.092 -5.977 -10.285 1.00 13.73 2 O +HETATM 1059 C2B FAD A 300 -10.923 -7.545 -10.753 1.00 10.88 2 C +HETATM 1060 O2B FAD A 300 -11.075 -6.922 -12.034 1.00 13.38 2 O +HETATM 1061 C1B FAD A 300 -10.806 -9.016 -11.124 1.00 10.86 2 C +HETATM 1062 N9A FAD A 300 -11.469 -9.886 -10.136 1.00 11.77 2 N +HETATM 1063 C8A FAD A 300 -11.434 -9.749 -8.768 1.00 13.92 2 C +HETATM 1064 N7A FAD A 300 -12.068 -10.794 -8.227 1.00 11.64 2 N +HETATM 1065 C5A FAD A 300 -12.525 -11.610 -9.253 1.00 12.01 2 C +HETATM 1066 C6A FAD A 300 -13.261 -12.789 -9.240 1.00 14.14 2 C +HETATM 1067 N6A FAD A 300 -13.699 -13.335 -8.059 1.00 11.37 2 N +HETATM 1068 N1A FAD A 300 -13.584 -13.366 -10.425 1.00 12.95 2 N +HETATM 1069 C2A FAD A 300 -13.146 -12.772 -11.592 1.00 10.59 2 C +HETATM 1070 N3A FAD A 300 -12.479 -11.598 -11.646 1.00 10.09 2 N +HETATM 1071 C4A FAD A 300 -12.118 -10.995 -10.436 1.00 10.78 2 C +HETATM 1072 N1 FAD A 300 -2.211 -12.753 -1.626 1.00 13.95 2 N +HETATM 1073 C2 FAD A 300 -2.059 -12.852 -0.248 1.00 13.58 2 C +HETATM 1074 O2 FAD A 300 -1.664 -11.787 0.404 1.00 15.61 2 O +HETATM 1075 N3 FAD A 300 -2.321 -14.078 0.330 1.00 14.99 2 N +HETATM 1076 C4 FAD A 300 -2.651 -15.133 -0.395 1.00 9.67 2 C +HETATM 1077 O4 FAD A 300 -2.851 -16.239 0.262 1.00 16.64 2 O +HETATM 1078 C4X FAD A 300 -2.810 -15.103 -1.796 1.00 11.53 2 C +HETATM 1079 N5 FAD A 300 -3.161 -16.182 -2.483 1.00 15.89 2 N +HETATM 1080 C5X FAD A 300 -3.284 -16.122 -3.860 1.00 12.04 2 C +HETATM 1081 C6 FAD A 300 -3.597 -17.228 -4.618 1.00 14.68 2 C +HETATM 1082 C7 FAD A 300 -3.701 -17.140 -5.995 1.00 13.73 2 C +HETATM 1083 C7M FAD A 300 -4.053 -18.367 -6.784 1.00 20.29 2 C +HETATM 1084 C8 FAD A 300 -3.310 -15.892 -6.660 1.00 12.65 2 C +HETATM 1085 C8M FAD A 300 -3.339 -15.701 -8.180 1.00 14.01 2 C +HETATM 1086 C9 FAD A 300 -3.092 -14.670 -5.920 1.00 9.73 2 C +HETATM 1087 C9A FAD A 300 -2.980 -14.784 -4.503 1.00 10.15 2 C +HETATM 1088 N10 FAD A 300 -2.626 -13.680 -3.714 1.00 4.67 2 N +HETATM 1089 C10 FAD A 300 -2.542 -13.843 -2.388 1.00 7.81 2 C +HETATM 1090 C1' FAD A 300 -2.490 -12.349 -4.328 1.00 9.14 2 C +HETATM 1091 C2' FAD A 300 -3.970 -11.684 -4.232 1.00 10.19 2 C +HETATM 1092 O2' FAD A 300 -5.062 -12.578 -4.554 1.00 9.49 2 O +HETATM 1093 C3' FAD A 300 -4.154 -10.419 -5.126 1.00 8.76 2 C +HETATM 1094 O3' FAD A 300 -3.765 -10.847 -6.472 1.00 8.88 2 O +HETATM 1095 C4' FAD A 300 -3.268 -9.241 -4.802 1.00 12.93 2 C +HETATM 1096 O4' FAD A 300 -3.480 -8.947 -3.391 1.00 12.79 2 O +HETATM 1097 C5' FAD A 300 -3.569 -8.024 -5.674 1.00 10.09 2 C +HETATM 1098 O5' FAD A 300 -4.960 -7.671 -5.445 1.00 11.86 2 O +HETATM 1099 P FAD A 300 -5.830 -6.686 -6.390 1.00 13.63 2 P +HETATM 1100 O1P FAD A 300 -6.678 -5.807 -5.506 1.00 14.60 2 O +HETATM 1101 O2P FAD A 300 -4.940 -5.942 -7.298 1.00 14.63 2 O +HETATM 1102 O3P FAD A 300 -6.842 -7.556 -7.237 1.00 12.53 2 O +TER +HETATM 1103 O HOH A 1 -7.371 -11.276 -4.137 1.00 13.52 3 O +HETATM 1104 O HOH A 2 -17.014 -2.853 -23.902 1.00 19.36 3 O +HETATM 1105 O HOH A 3 -13.253 -16.256 -16.860 1.00 15.52 3 O +HETATM 1106 O HOH A 4 -13.240 -17.087 -14.219 1.00 15.96 3 O +HETATM 1107 O HOH A 5 -6.039 -30.849 -23.680 1.00 19.24 3 O +HETATM 1108 O HOH A 6 -10.125 -8.486 -6.242 1.00 14.55 3 O +HETATM 1109 O HOH A 7 -13.284 -9.763 3.934 1.00 14.89 3 O +HETATM 1110 O HOH A 8 -19.279 -17.608 -16.628 1.00 17.95 3 O +HETATM 1111 O HOH A 9 -1.642 -9.814 -1.773 1.00 21.81 3 O +HETATM 1112 O HOH A 10 -19.166 -23.920 -11.333 1.00 16.42 3 O +HETATM 1113 O HOH A 11 -14.949 -15.104 -18.645 1.00 17.74 3 O +HETATM 1114 O HOH A 12 0.416 -13.418 -5.155 1.00 15.30 3 O +HETATM 1115 O HOH A 13 -16.498 -17.326 -2.885 1.00 20.33 3 O +HETATM 1116 O HOH A 14 -20.034 -23.525 -21.128 1.00 15.15 3 O +HETATM 1117 O HOH A 15 9.507 -11.582 -8.439 1.00 14.68 3 O +HETATM 1118 O HOH A 16 -8.973 -33.456 -26.836 1.00 17.50 3 O +HETATM 1119 O HOH A 17 -21.734 -26.530 -22.275 1.00 22.07 3 O +HETATM 1120 O HOH A 18 10.137 -21.670 -1.195 1.00 22.83 3 O +HETATM 1121 O HOH A 19 14.447 -4.943 -18.783 1.00 20.10 3 O +HETATM 1122 O HOH A 20 -12.413 -7.567 -4.978 1.00 17.79 3 O +HETATM 1123 O HOH A 21 -3.735 -6.337 -2.416 1.00 21.05 3 O +HETATM 1124 O HOH A 22 -12.317 -4.728 -11.142 1.00 20.10 3 O +HETATM 1125 O HOH A 23 -21.141 -10.910 -22.431 1.00 18.90 3 O +HETATM 1126 O HOH A 24 -22.256 -11.657 -20.140 1.00 20.94 3 O +HETATM 1127 O HOH A 25 -1.356 -33.344 -16.466 1.00 25.68 3 O +HETATM 1128 O HOH A 26 -5.965 -4.896 -9.568 1.00 20.46 3 O +HETATM 1129 O HOH A 27 -5.620 -6.094 -12.067 1.00 16.59 3 O +HETATM 1130 O HOH A 28 -12.485 -16.668 2.347 1.00 17.81 3 O +HETATM 1131 O HOH A 29 -5.596 -8.660 -13.197 1.00 15.85 3 O +HETATM 1132 O HOH A 30 -20.800 -10.974 -17.958 1.00 17.33 3 O +HETATM 1133 O HOH A 31 -8.276 -5.192 -12.862 1.00 17.10 3 O +HETATM 1134 O HOH A 32 -10.583 -37.014 -24.792 1.00 23.83 3 O +HETATM 1135 O HOH A 33 4.801 -16.354 1.469 1.00 20.16 3 O +HETATM 1136 O HOH A 34 9.527 -9.894 -5.260 1.00 26.90 3 O +HETATM 1137 O HOH A 35 -14.435 -33.881 -15.640 1.00 20.62 3 O +HETATM 1138 O HOH A 36 -15.769 -21.601 -25.424 1.00 27.10 3 O +HETATM 1139 O HOH A 37 -16.262 -15.473 -0.886 1.00 23.92 3 O +HETATM 1140 O HOH A 38 0.690 -6.816 -12.115 1.00 19.94 3 O +HETATM 1141 O HOH A 39 5.727 -14.833 -0.729 1.00 19.03 3 O +HETATM 1142 O HOH A 40 12.914 1.164 -17.614 1.00 25.24 3 O +HETATM 1143 O HOH A 41 -15.193 -10.891 -0.289 1.00 25.36 3 O +HETATM 1144 O HOH A 42 -11.514 1.417 -22.193 1.00 27.48 3 O +HETATM 1145 O HOH A 43 -16.049 -16.593 -20.995 1.00 24.55 3 O +HETATM 1146 O HOH A 44 -20.509 -14.031 -16.967 1.00 24.48 3 O +HETATM 1147 O HOH A 45 -15.375 -22.176 -6.411 1.00 23.59 3 O +HETATM 1148 O HOH A 46 8.933 6.947 -1.133 1.00 28.09 3 O +HETATM 1149 O HOH A 47 -3.339 -28.761 -5.681 1.00 24.31 3 O +HETATM 1150 O HOH A 48 -18.156 -15.954 -4.780 1.00 15.68 3 O +HETATM 1151 O HOH A 49 -18.076 -31.649 -23.100 1.00 24.06 3 O +HETATM 1152 O HOH A 50 -18.345 -8.321 -0.714 1.00 27.26 3 O +HETATM 1153 O HOH A 51 5.250 12.204 -0.072 1.00 25.81 3 O +HETATM 1154 O HOH A 52 -18.949 -31.358 -20.295 1.00 23.38 3 O +HETATM 1155 O HOH A 53 -16.506 -14.605 7.601 1.00 21.69 3 O +HETATM 1156 O HOH A 54 -11.932 -35.125 -15.899 1.00 23.24 3 O +HETATM 1157 O HOH A 55 -21.659 -18.300 -16.759 1.00 22.36 3 O +HETATM 1158 O HOH A 56 -7.039 -34.597 -13.974 1.00 22.76 3 O +HETATM 1159 O HOH A 57 -16.898 -20.034 -2.813 1.00 21.19 3 O +HETATM 1160 O HOH A 58 -14.740 -8.753 2.069 1.00 23.70 3 O +HETATM 1161 O HOH A 59 1.289 -6.427 -17.544 1.00 24.07 3 O +HETATM 1162 O HOH A 60 -12.219 -23.537 -0.340 1.00 26.50 3 O +HETATM 1163 O HOH A 61 -13.586 -4.837 1.344 1.00 23.38 3 O +HETATM 1164 O HOH A 62 8.640 -20.344 -3.535 1.00 25.82 3 O +HETATM 1165 O HOH A 63 -18.339 -6.950 -8.993 1.00 28.35 3 O +HETATM 1166 O HOH A 64 -9.271 -5.775 -5.889 1.00 21.03 3 O +HETATM 1167 O HOH A 65 -2.325 -17.700 4.658 1.00 25.14 3 O +HETATM 1168 O HOH A 66 -1.959 -11.039 3.047 1.00 25.87 3 O +HETATM 1169 O HOH A 67 -2.950 -34.949 -22.002 1.00 28.77 3 O +HETATM 1170 O HOH A 68 -10.181 -4.554 -8.125 1.00 24.08 3 O +HETATM 1171 O HOH A 69 -2.932 -4.419 -4.224 1.00 25.38 3 O +HETATM 1172 O HOH A 70 -8.958 -26.889 4.502 1.00 29.26 3 O +HETATM 1173 O HOH A 71 8.249 -2.363 -18.249 1.00 30.64 3 O +HETATM 1174 O HOH A 72 -12.947 -23.087 -26.893 1.00 26.56 3 O +HETATM 1175 O HOH A 73 -15.156 -18.343 -25.046 1.00 25.47 3 O +HETATM 1176 O HOH A 74 -9.523 -31.900 -29.230 1.00 26.06 3 O +HETATM 1177 O HOH A 75 -24.154 -9.503 -18.388 1.00 25.60 3 O +HETATM 1178 O HOH A 76 10.910 -5.105 -7.818 1.00 26.84 3 O +HETATM 1179 O HOH A 77 -22.544 -15.629 -16.295 1.00 27.53 3 O +HETATM 1180 O HOH A 78 -8.157 -21.874 -22.347 1.00 28.70 3 O +HETATM 1181 O HOH A 79 -2.124 -14.597 3.035 1.00 24.23 3 O +HETATM 1182 O HOH A 206 -3.401 -34.292 -17.632 1.00 33.50 3 O +HETATM 1183 O HOH A 207 -21.962 -19.235 -9.958 1.00 22.82 3 O +HETATM 1184 O HOH A 208 -9.972 -34.723 -13.919 1.00 22.34 3 O +HETATM 1185 O HOH A 209 9.193 4.955 5.158 1.00 25.15 3 O +HETATM 1186 O HOH A 210 -13.531 -31.760 -13.973 1.00 21.22 3 O +HETATM 1187 O HOH A 211 0.000 -5.117 -15.866 0.50 27.97 3 O +HETATM 1188 O HOH A 212 -21.295 -13.182 -7.166 1.00 25.50 3 O +HETATM 1189 O HOH A 213 -22.688 -15.854 -11.750 1.00 25.01 3 O +HETATM 1190 O HOH A 214 -13.669 -40.451 -20.810 1.00 26.46 3 O +HETATM 1191 O HOH A 215 -4.532 -29.375 -3.255 1.00 25.86 3 O +HETATM 1192 O HOH A 216 -17.680 -15.110 -22.368 1.00 26.02 3 O +HETATM 1193 O HOH A 217 -25.441 -12.288 -22.103 1.00 27.53 3 O +HETATM 1194 O HOH A 218 -7.863 -28.421 2.824 1.00 29.70 3 O +HETATM 1195 O HOH A 219 -22.473 -24.598 -20.626 1.00 30.61 3 O +HETATM 1196 O HOH A 220 -5.236 -7.367 1.757 1.00 33.90 3 O +HETATM 1197 O HOH A 221 -15.576 -27.633 -6.564 1.00 23.59 3 O +HETATM 1198 O HOH A 222 -6.678 -28.340 -25.198 1.00 23.29 3 O +HETATM 1199 O HOH A 223 -19.310 -22.492 -9.112 1.00 27.29 3 O +HETATM 1200 O HOH A 224 -5.881 -19.575 -3.293 1.00 27.05 3 O +HETATM 1201 O HOH A 225 -16.529 -6.051 -6.458 1.00 27.04 3 O +HETATM 1202 O HOH A 226 -23.997 -15.815 -13.811 1.00 27.23 3 O +HETATM 1203 O HOH A 227 -17.780 -23.387 -7.171 1.00 28.11 3 O +HETATM 1204 O HOH A 228 -18.299 -33.672 -18.456 1.00 29.17 3 O +HETATM 1205 O HOH A 229 1.109 -15.529 1.671 1.00 33.82 3 O +HETATM 1206 O HOH A 230 -9.452 -21.921 -26.297 1.00 26.61 3 O +HETATM 1207 O HOH A 231 -10.157 -18.184 4.017 1.00 27.72 3 O +HETATM 1208 O HOH A 232 -1.308 -19.937 3.692 1.00 26.33 3 O +HETATM 1209 O HOH A 233 -22.929 -19.826 -15.705 1.00 32.86 3 O +HETATM 1210 O HOH A 234 -19.190 -26.558 -10.195 1.00 26.81 3 O +HETATM 1211 O HOH A 235 13.081 8.505 5.356 1.00 36.35 3 O +HETATM 1212 O HOH A 236 -9.852 -35.946 -27.128 1.00 30.91 3 O +HETATM 1213 O HOH A 237 -22.889 -25.770 -24.723 1.00 28.47 3 O +HETATM 1214 O HOH A 238 -15.500 -39.315 -19.456 1.00 29.49 3 O +HETATM 1215 O HOH A 239 0.364 -4.012 -11.220 1.00 38.58 3 O +HETATM 1216 O HOH A 240 9.671 -7.717 -6.176 1.00 24.51 3 O +HETATM 1217 O HOH A 241 -18.921 -19.408 -25.662 1.00 34.44 3 O +HETATM 1218 O HOH A 242 2.642 -5.159 -12.608 1.00 31.21 3 O +HETATM 1219 O HOH A 243 -3.553 -5.143 -13.466 1.00 26.37 3 O +HETATM 1220 O HOH A 244 -24.337 -11.712 -16.683 1.00 26.28 3 O +HETATM 1221 O HOH A 245 -17.518 -26.121 -7.769 1.00 31.55 3 O +HETATM 1222 O HOH A 246 8.077 -4.413 -9.198 1.00 31.75 3 O +HETATM 1223 O HOH A 247 -15.084 -36.725 -18.851 1.00 29.53 3 O +HETATM 1224 O HOH A 248 -5.654 -30.127 -7.402 1.00 29.99 3 O +HETATM 1225 O HOH A 249 10.879 -17.618 -1.508 1.00 30.85 3 O +HETATM 1226 O HOH A 250 -20.332 -14.509 -5.231 1.00 34.93 3 O +HETATM 1227 O HOH A 251 -22.085 -26.415 -17.163 1.00 32.61 3 O +HETATM 1228 O HOH A 252 -21.827 -2.414 -19.087 1.00 36.01 3 O +HETATM 1229 O HOH A 253 -11.065 -40.298 -20.489 1.00 29.93 3 O +HETATM 1230 O HOH A 254 -3.526 -21.541 4.406 1.00 30.81 3 O +HETATM 1231 O HOH A 255 3.821 -23.369 0.231 1.00 34.19 3 O +HETATM 1232 O HOH A 256 -21.815 -23.468 -12.515 1.00 30.09 3 O +HETATM 1233 O HOH A 257 -19.263 -20.793 -3.649 1.00 29.36 3 O +HETATM 1234 O HOH A 258 -13.401 -5.788 -25.068 1.00 32.26 3 O +HETATM 1235 O HOH A 259 3.429 -20.402 4.105 1.00 34.27 3 O +HETATM 1236 O HOH A 260 -6.522 -32.396 -26.012 1.00 33.27 3 O +HETATM 1237 O HOH A 261 -6.171 -7.196 -15.650 1.00 29.43 3 O +HETATM 1238 O HOH A 262 -2.766 8.427 -2.074 1.00 32.20 3 O +HETATM 1239 O HOH A 263 -9.557 -12.058 -20.641 1.00 25.82 3 O +HETATM 1240 O HOH A 264 -9.611 -39.224 -23.705 1.00 32.97 3 O +HETATM 1241 O HOH A 265 5.949 -21.910 -3.330 1.00 33.72 3 O +HETATM 1242 O HOH A 266 -3.597 -13.297 4.671 1.00 27.52 3 O +HETATM 1243 O HOH A 267 -5.390 -33.296 -11.715 1.00 43.59 3 O +HETATM 1244 O HOH A 268 -15.771 -21.165 -3.958 1.00 27.68 3 O +HETATM 1245 O HOH A 269 4.205 1.902 -2.095 1.00 32.41 3 O +CONECT 1 2 +CONECT 2 1 3 5 +CONECT 3 2 4 7 +CONECT 4 3 +CONECT 5 2 6 +CONECT 6 5 +CONECT 7 3 8 +CONECT 8 7 9 11 +CONECT 9 8 10 15 +CONECT 10 9 +CONECT 11 8 12 +CONECT 12 11 13 +CONECT 13 12 14 +CONECT 14 13 +CONECT 15 9 16 +CONECT 16 15 17 19 +CONECT 17 16 18 +CONECT 18 17 +CONECT 19 16 20 +CONECT 20 19 21 +CONECT 21 20 22 +CONECT 22 21 23 +CONECT 23 22 24 25 +CONECT 24 23 +CONECT 25 23 +CONECT 26 27 +CONECT 27 26 28 30 +CONECT 28 27 29 +CONECT 29 28 +CONECT 30 27 31 32 +CONECT 31 30 +CONECT 32 30 +CONECT 33 34 +CONECT 34 33 35 37 +CONECT 35 34 36 +CONECT 36 35 +CONECT 37 34 38 +CONECT 38 37 39 +CONECT 39 38 40 41 +CONECT 40 39 +CONECT 41 39 +CONECT 42 43 +CONECT 43 42 44 46 +CONECT 44 43 45 +CONECT 45 44 +CONECT 46 43 47 +CONECT 47 46 48 +CONECT 48 47 49 50 +CONECT 49 48 +CONECT 50 48 +CONECT 51 52 +CONECT 52 51 53 55 +CONECT 53 52 54 +CONECT 54 53 +CONECT 55 52 +CONECT 56 57 +CONECT 57 56 58 60 +CONECT 58 57 59 +CONECT 59 58 +CONECT 60 57 61 +CONECT 61 60 62 +CONECT 62 61 63 +CONECT 63 62 64 +CONECT 64 63 65 66 +CONECT 65 64 +CONECT 66 64 +CONECT 67 68 +CONECT 68 67 69 71 +CONECT 69 68 70 +CONECT 70 69 +CONECT 71 68 72 +CONECT 72 71 73 74 +CONECT 73 72 +CONECT 74 72 +CONECT 75 76 +CONECT 76 75 77 79 +CONECT 77 76 78 +CONECT 78 77 +CONECT 79 76 80 81 +CONECT 80 79 +CONECT 81 79 +CONECT 82 83 +CONECT 83 82 84 86 +CONECT 84 83 85 +CONECT 85 84 +CONECT 86 83 +CONECT 87 88 +CONECT 88 87 89 91 +CONECT 89 88 90 +CONECT 90 89 +CONECT 91 88 92 +CONECT 92 91 93 94 +CONECT 93 92 95 +CONECT 94 92 96 +CONECT 95 93 97 +CONECT 96 94 97 +CONECT 97 95 96 +CONECT 98 99 +CONECT 99 98 100 102 +CONECT 100 99 101 +CONECT 101 100 +CONECT 102 99 103 +CONECT 103 102 104 +CONECT 104 103 105 +CONECT 105 104 106 +CONECT 106 105 107 108 +CONECT 107 106 +CONECT 108 106 +CONECT 109 110 +CONECT 110 109 111 113 +CONECT 111 110 112 +CONECT 112 111 +CONECT 113 110 114 +CONECT 114 113 115 +CONECT 115 114 116 117 +CONECT 116 115 +CONECT 117 115 +CONECT 118 119 +CONECT 119 118 120 122 +CONECT 120 119 121 +CONECT 121 120 +CONECT 122 119 123 +CONECT 123 122 124 125 +CONECT 124 123 +CONECT 125 123 +CONECT 126 127 +CONECT 127 126 128 130 +CONECT 128 127 129 +CONECT 129 128 +CONECT 130 127 131 +CONECT 131 130 +CONECT 132 133 138 +CONECT 133 132 134 136 +CONECT 134 133 135 +CONECT 135 134 +CONECT 136 133 137 +CONECT 137 136 138 +CONECT 138 132 137 +CONECT 139 140 145 +CONECT 140 139 141 143 +CONECT 141 140 142 +CONECT 142 141 +CONECT 143 140 144 +CONECT 144 143 145 +CONECT 145 139 144 +CONECT 146 147 +CONECT 147 146 148 150 +CONECT 148 147 149 +CONECT 149 148 +CONECT 150 147 151 +CONECT 151 150 152 153 +CONECT 152 151 +CONECT 153 151 +CONECT 154 155 +CONECT 155 154 156 158 +CONECT 156 155 157 +CONECT 157 156 +CONECT 158 155 159 +CONECT 159 158 160 +CONECT 160 159 161 +CONECT 161 160 162 +CONECT 162 161 163 164 +CONECT 163 162 +CONECT 164 162 +CONECT 165 166 +CONECT 166 165 167 169 +CONECT 167 166 168 +CONECT 168 167 +CONECT 169 166 170 +CONECT 170 169 171 +CONECT 171 170 172 173 +CONECT 172 171 +CONECT 173 171 +CONECT 174 175 +CONECT 175 174 176 178 +CONECT 176 175 177 +CONECT 177 176 +CONECT 178 175 179 +CONECT 179 178 180 +CONECT 180 179 181 182 +CONECT 181 180 +CONECT 182 180 +CONECT 183 184 +CONECT 184 183 185 187 +CONECT 185 184 186 +CONECT 186 185 +CONECT 187 184 188 +CONECT 188 187 189 190 +CONECT 189 188 +CONECT 190 188 +CONECT 191 192 +CONECT 192 191 193 +CONECT 193 192 194 +CONECT 194 193 +CONECT 195 196 +CONECT 196 195 197 199 +CONECT 197 196 198 +CONECT 198 197 +CONECT 199 196 200 +CONECT 200 199 201 +CONECT 201 200 202 +CONECT 202 201 203 +CONECT 203 202 204 205 +CONECT 204 203 +CONECT 205 203 +CONECT 206 207 +CONECT 207 206 208 210 +CONECT 208 207 209 +CONECT 209 208 +CONECT 210 207 211 +CONECT 211 210 212 213 +CONECT 212 211 214 +CONECT 213 211 215 +CONECT 214 212 215 +CONECT 215 213 214 +CONECT 216 217 +CONECT 217 216 218 220 +CONECT 218 217 219 +CONECT 219 218 +CONECT 220 217 221 +CONECT 221 220 +CONECT 222 223 +CONECT 223 222 224 226 +CONECT 224 223 225 +CONECT 225 224 +CONECT 226 223 227 +CONECT 227 226 228 229 +CONECT 228 227 230 +CONECT 229 227 231 232 +CONECT 230 228 231 +CONECT 231 229 230 233 +CONECT 232 229 234 +CONECT 233 231 235 +CONECT 234 232 235 +CONECT 235 233 234 +CONECT 236 237 +CONECT 237 236 238 240 +CONECT 238 237 239 +CONECT 239 238 +CONECT 240 237 +CONECT 241 242 +CONECT 242 241 243 245 +CONECT 243 242 244 +CONECT 244 243 +CONECT 245 242 246 247 +CONECT 246 245 +CONECT 247 245 +CONECT 248 249 +CONECT 249 248 250 252 +CONECT 250 249 251 +CONECT 251 250 +CONECT 252 249 253 +CONECT 253 252 254 255 +CONECT 254 253 +CONECT 255 253 +CONECT 256 257 +CONECT 257 256 258 260 +CONECT 258 257 259 +CONECT 259 258 +CONECT 260 257 261 +CONECT 261 260 262 263 +CONECT 262 261 264 +CONECT 263 261 265 +CONECT 264 262 265 +CONECT 265 263 264 +CONECT 266 267 +CONECT 267 266 268 270 +CONECT 268 267 269 +CONECT 269 268 +CONECT 270 267 271 272 +CONECT 271 270 +CONECT 272 270 +CONECT 273 274 +CONECT 274 273 275 277 +CONECT 275 274 276 +CONECT 276 275 +CONECT 277 274 278 +CONECT 278 277 279 280 +CONECT 279 278 +CONECT 280 278 +CONECT 281 282 +CONECT 282 281 283 285 +CONECT 283 282 284 +CONECT 284 283 +CONECT 285 282 +CONECT 286 287 +CONECT 287 286 288 290 +CONECT 288 287 289 +CONECT 289 288 +CONECT 290 287 +CONECT 291 292 +CONECT 292 291 293 295 +CONECT 293 292 294 +CONECT 294 293 +CONECT 295 292 296 +CONECT 296 295 297 298 +CONECT 297 296 299 +CONECT 298 296 300 +CONECT 299 297 301 +CONECT 300 298 301 +CONECT 301 299 300 302 +CONECT 302 301 +CONECT 303 304 +CONECT 304 303 305 307 +CONECT 305 304 306 +CONECT 306 305 +CONECT 307 304 308 +CONECT 308 307 309 310 +CONECT 309 308 311 +CONECT 310 308 312 +CONECT 311 309 313 +CONECT 312 310 313 +CONECT 313 311 312 314 +CONECT 314 313 +CONECT 315 316 321 +CONECT 316 315 317 319 +CONECT 317 316 318 +CONECT 318 317 +CONECT 319 316 320 +CONECT 320 319 321 +CONECT 321 315 320 +CONECT 322 323 +CONECT 323 322 324 326 +CONECT 324 323 325 +CONECT 325 324 +CONECT 326 323 327 +CONECT 327 326 328 329 +CONECT 328 327 +CONECT 329 327 +CONECT 330 331 +CONECT 331 330 332 334 +CONECT 332 331 333 +CONECT 333 332 +CONECT 334 331 335 +CONECT 335 334 336 337 +CONECT 336 335 +CONECT 337 335 +CONECT 338 339 344 +CONECT 339 338 340 342 +CONECT 340 339 341 +CONECT 341 340 +CONECT 342 339 343 +CONECT 343 342 344 +CONECT 344 338 343 +CONECT 345 346 +CONECT 346 345 347 349 +CONECT 347 346 348 +CONECT 348 347 +CONECT 349 346 350 351 +CONECT 350 349 +CONECT 351 349 +CONECT 352 353 358 +CONECT 353 352 354 356 +CONECT 354 353 355 +CONECT 355 354 +CONECT 356 353 357 +CONECT 357 356 358 +CONECT 358 352 357 +CONECT 359 360 +CONECT 360 359 361 363 +CONECT 361 360 362 +CONECT 362 361 +CONECT 363 360 364 +CONECT 364 363 365 +CONECT 365 364 366 367 +CONECT 366 365 +CONECT 367 365 +CONECT 368 369 +CONECT 369 368 370 372 +CONECT 370 369 371 +CONECT 371 370 +CONECT 372 369 373 +CONECT 373 372 374 +CONECT 374 373 375 376 +CONECT 375 374 +CONECT 376 374 +CONECT 377 378 +CONECT 378 377 379 381 +CONECT 379 378 380 +CONECT 380 379 +CONECT 381 378 382 +CONECT 382 381 383 +CONECT 383 382 384 385 +CONECT 384 383 +CONECT 385 383 +CONECT 386 387 +CONECT 387 386 388 390 +CONECT 388 387 389 +CONECT 389 388 +CONECT 390 387 391 +CONECT 391 390 392 +CONECT 392 391 393 394 +CONECT 393 392 +CONECT 394 392 +CONECT 395 396 +CONECT 396 395 397 399 +CONECT 397 396 398 403 +CONECT 398 397 +CONECT 399 396 400 +CONECT 400 399 401 402 +CONECT 401 400 +CONECT 402 400 +CONECT 403 397 404 +CONECT 404 403 405 407 +CONECT 405 404 406 411 +CONECT 406 405 +CONECT 407 404 408 +CONECT 408 407 409 +CONECT 409 408 410 +CONECT 410 409 +CONECT 411 405 412 +CONECT 412 411 413 415 +CONECT 413 412 414 +CONECT 414 413 +CONECT 415 412 +CONECT 416 417 +CONECT 417 416 418 420 +CONECT 418 417 419 +CONECT 419 418 +CONECT 420 417 421 +CONECT 421 420 422 +CONECT 422 421 423 424 +CONECT 423 422 +CONECT 424 422 +CONECT 425 426 +CONECT 426 425 427 429 +CONECT 427 426 428 +CONECT 428 427 +CONECT 429 426 430 +CONECT 430 429 431 432 +CONECT 431 430 433 +CONECT 432 430 434 +CONECT 433 431 435 +CONECT 434 432 435 +CONECT 435 433 434 +CONECT 436 437 +CONECT 437 436 438 440 +CONECT 438 437 439 +CONECT 439 438 +CONECT 440 437 441 442 +CONECT 441 440 443 +CONECT 442 440 +CONECT 443 441 +CONECT 444 445 +CONECT 445 444 446 448 +CONECT 446 445 447 +CONECT 447 446 +CONECT 448 445 449 +CONECT 449 448 450 451 +CONECT 450 449 452 +CONECT 451 449 453 +CONECT 452 450 453 +CONECT 453 451 452 +CONECT 454 455 +CONECT 455 454 456 458 +CONECT 456 455 457 +CONECT 457 456 +CONECT 458 455 459 +CONECT 459 458 460 461 +CONECT 460 459 +CONECT 461 459 +CONECT 462 463 +CONECT 463 462 464 466 +CONECT 464 463 465 +CONECT 465 464 +CONECT 466 463 467 +CONECT 467 466 468 469 +CONECT 468 467 470 +CONECT 469 467 471 +CONECT 470 468 472 +CONECT 471 469 472 +CONECT 472 470 471 +CONECT 473 474 +CONECT 474 473 475 477 +CONECT 475 474 476 +CONECT 476 475 +CONECT 477 474 478 +CONECT 478 477 +CONECT 479 480 +CONECT 480 479 481 483 +CONECT 481 480 482 +CONECT 482 481 +CONECT 483 480 484 +CONECT 484 483 485 +CONECT 485 484 486 +CONECT 486 485 487 +CONECT 487 486 +CONECT 488 489 +CONECT 489 488 490 492 +CONECT 490 489 491 +CONECT 491 490 +CONECT 492 489 493 +CONECT 493 492 494 495 +CONECT 494 493 496 +CONECT 495 493 497 +CONECT 496 494 498 +CONECT 497 495 498 +CONECT 498 496 497 +CONECT 499 500 +CONECT 500 499 501 503 +CONECT 501 500 502 +CONECT 502 501 +CONECT 503 500 504 +CONECT 504 503 505 506 +CONECT 505 504 507 +CONECT 506 504 508 +CONECT 507 505 509 +CONECT 508 506 509 +CONECT 509 507 508 510 +CONECT 510 509 +CONECT 511 512 517 +CONECT 512 511 513 515 +CONECT 513 512 514 +CONECT 514 513 +CONECT 515 512 516 +CONECT 516 515 517 +CONECT 517 511 516 +CONECT 518 519 +CONECT 519 518 520 522 +CONECT 520 519 521 +CONECT 521 520 +CONECT 522 519 523 +CONECT 523 522 +CONECT 524 525 +CONECT 525 524 526 528 +CONECT 526 525 527 +CONECT 527 526 +CONECT 528 525 529 +CONECT 529 528 530 +CONECT 530 529 531 532 +CONECT 531 530 +CONECT 532 530 +CONECT 533 534 +CONECT 534 533 535 537 +CONECT 535 534 536 +CONECT 536 535 +CONECT 537 534 538 +CONECT 538 537 539 +CONECT 539 538 540 541 +CONECT 540 539 +CONECT 541 539 +CONECT 542 543 +CONECT 543 542 544 546 +CONECT 544 543 545 +CONECT 545 544 +CONECT 546 543 547 +CONECT 547 546 +CONECT 548 549 +CONECT 549 548 550 552 +CONECT 550 549 551 +CONECT 551 550 +CONECT 552 549 +CONECT 553 554 +CONECT 554 553 555 557 +CONECT 555 554 556 +CONECT 556 555 +CONECT 557 554 558 +CONECT 558 557 559 +CONECT 559 558 560 561 +CONECT 560 559 +CONECT 561 559 +CONECT 562 563 +CONECT 563 562 564 566 +CONECT 564 563 565 +CONECT 565 564 +CONECT 566 563 567 +CONECT 567 566 568 569 +CONECT 568 567 +CONECT 569 567 +CONECT 570 571 +CONECT 571 570 572 574 +CONECT 572 571 573 +CONECT 573 572 +CONECT 574 571 575 +CONECT 575 574 576 577 +CONECT 576 575 +CONECT 577 575 +CONECT 578 579 +CONECT 579 578 580 582 +CONECT 580 579 581 +CONECT 581 580 +CONECT 582 579 583 +CONECT 583 582 584 +CONECT 584 583 585 +CONECT 585 584 586 +CONECT 586 585 587 588 +CONECT 587 586 +CONECT 588 586 +CONECT 589 590 +CONECT 590 589 591 593 +CONECT 591 590 592 +CONECT 592 591 +CONECT 593 590 594 +CONECT 594 593 595 +CONECT 595 594 596 +CONECT 596 595 597 +CONECT 597 596 +CONECT 598 599 +CONECT 599 598 600 602 +CONECT 600 599 601 +CONECT 601 600 +CONECT 602 599 603 +CONECT 603 602 604 +CONECT 604 603 605 +CONECT 605 604 606 +CONECT 606 605 607 608 +CONECT 607 606 +CONECT 608 606 +CONECT 609 610 +CONECT 610 609 611 613 +CONECT 611 610 612 +CONECT 612 611 +CONECT 613 610 614 +CONECT 614 613 615 616 +CONECT 615 614 +CONECT 616 614 +CONECT 617 618 +CONECT 618 617 619 621 +CONECT 619 618 620 +CONECT 620 619 +CONECT 621 618 +CONECT 622 623 +CONECT 623 622 624 626 +CONECT 624 623 625 +CONECT 625 624 +CONECT 626 623 627 +CONECT 627 626 628 +CONECT 628 627 629 +CONECT 629 628 630 +CONECT 630 629 631 632 +CONECT 631 630 +CONECT 632 630 +CONECT 633 634 +CONECT 634 633 635 637 +CONECT 635 634 636 +CONECT 636 635 +CONECT 637 634 638 +CONECT 638 637 639 640 +CONECT 639 638 +CONECT 640 638 +CONECT 641 642 +CONECT 642 641 643 645 +CONECT 643 642 644 +CONECT 644 643 +CONECT 645 642 646 +CONECT 646 645 647 648 +CONECT 647 646 649 +CONECT 648 646 650 +CONECT 649 647 650 +CONECT 650 648 649 +CONECT 651 652 657 +CONECT 652 651 653 655 +CONECT 653 652 654 +CONECT 654 653 +CONECT 655 652 656 +CONECT 656 655 657 +CONECT 657 651 656 +CONECT 658 659 +CONECT 659 658 660 662 +CONECT 660 659 661 +CONECT 661 660 +CONECT 662 659 663 +CONECT 663 662 664 665 +CONECT 664 663 +CONECT 665 663 +CONECT 666 667 +CONECT 667 666 668 670 +CONECT 668 667 669 +CONECT 669 668 +CONECT 670 667 671 672 +CONECT 671 670 +CONECT 672 670 +CONECT 673 674 +CONECT 674 673 675 677 +CONECT 675 674 676 +CONECT 676 675 +CONECT 677 674 678 +CONECT 678 677 679 +CONECT 679 678 680 +CONECT 680 679 681 +CONECT 681 680 682 683 +CONECT 682 681 +CONECT 683 681 +CONECT 684 685 +CONECT 685 684 686 688 +CONECT 686 685 687 +CONECT 687 686 +CONECT 688 685 689 690 +CONECT 689 688 +CONECT 690 688 +CONECT 691 692 +CONECT 692 691 693 695 +CONECT 693 692 694 +CONECT 694 693 +CONECT 695 692 696 +CONECT 696 695 697 +CONECT 697 696 698 +CONECT 698 697 699 +CONECT 699 698 700 701 +CONECT 700 699 +CONECT 701 699 +CONECT 702 703 +CONECT 703 702 704 706 +CONECT 704 703 705 +CONECT 705 704 +CONECT 706 703 +CONECT 707 708 +CONECT 708 707 709 711 +CONECT 709 708 710 +CONECT 710 709 +CONECT 711 708 +CONECT 712 713 +CONECT 713 712 714 716 +CONECT 714 713 715 +CONECT 715 714 +CONECT 716 713 717 +CONECT 717 716 718 719 +CONECT 718 717 720 +CONECT 719 717 721 +CONECT 720 718 722 +CONECT 721 719 722 +CONECT 722 720 721 +CONECT 723 724 +CONECT 724 723 725 727 +CONECT 725 724 726 +CONECT 726 725 +CONECT 727 724 728 729 +CONECT 728 727 +CONECT 729 727 +CONECT 730 731 +CONECT 731 730 732 734 +CONECT 732 731 733 +CONECT 733 732 +CONECT 734 731 735 +CONECT 735 734 736 +CONECT 736 735 737 738 +CONECT 737 736 +CONECT 738 736 +CONECT 739 740 +CONECT 740 739 741 743 +CONECT 741 740 742 +CONECT 742 741 +CONECT 743 740 744 +CONECT 744 743 745 746 +CONECT 745 744 747 +CONECT 746 744 748 749 +CONECT 747 745 748 +CONECT 748 746 747 750 +CONECT 749 746 751 +CONECT 750 748 752 +CONECT 751 749 752 +CONECT 752 750 751 +CONECT 753 754 +CONECT 754 753 755 757 +CONECT 755 754 756 +CONECT 756 755 +CONECT 757 754 758 +CONECT 758 757 759 760 +CONECT 759 758 +CONECT 760 758 +CONECT 761 762 +CONECT 762 761 763 765 +CONECT 763 762 764 +CONECT 764 763 +CONECT 765 762 766 +CONECT 766 765 +CONECT 767 768 +CONECT 768 767 769 771 +CONECT 769 768 770 +CONECT 770 769 +CONECT 771 768 772 +CONECT 772 771 773 774 +CONECT 773 772 775 +CONECT 774 772 776 +CONECT 775 773 776 +CONECT 776 774 775 +CONECT 777 778 +CONECT 778 777 779 781 +CONECT 779 778 780 +CONECT 780 779 +CONECT 781 778 782 +CONECT 782 781 783 784 +CONECT 783 782 +CONECT 784 782 +CONECT 785 786 +CONECT 786 785 787 789 +CONECT 787 786 788 +CONECT 788 787 +CONECT 789 786 790 +CONECT 790 789 791 792 +CONECT 791 790 793 +CONECT 792 790 794 +CONECT 793 791 794 +CONECT 794 792 793 +CONECT 795 796 +CONECT 796 795 797 799 +CONECT 797 796 798 +CONECT 798 797 +CONECT 799 796 800 +CONECT 800 799 801 802 +CONECT 801 800 +CONECT 802 800 +CONECT 803 804 +CONECT 804 803 805 807 +CONECT 805 804 806 +CONECT 806 805 +CONECT 807 804 808 +CONECT 808 807 809 +CONECT 809 808 810 811 +CONECT 810 809 +CONECT 811 809 +CONECT 812 813 +CONECT 813 812 814 816 +CONECT 814 813 815 +CONECT 815 814 +CONECT 816 813 817 818 +CONECT 817 816 +CONECT 818 816 +CONECT 819 820 +CONECT 820 819 821 823 +CONECT 821 820 822 +CONECT 822 821 +CONECT 823 820 824 +CONECT 824 823 825 826 +CONECT 825 824 +CONECT 826 824 +CONECT 827 828 +CONECT 828 827 829 831 +CONECT 829 828 830 +CONECT 830 829 +CONECT 831 828 832 +CONECT 832 831 833 +CONECT 833 832 834 +CONECT 834 833 835 +CONECT 835 834 836 837 +CONECT 836 835 +CONECT 837 835 +CONECT 838 839 +CONECT 839 838 840 842 +CONECT 840 839 841 +CONECT 841 840 +CONECT 842 839 843 +CONECT 843 842 844 +CONECT 844 843 845 +CONECT 845 844 846 +CONECT 846 845 +CONECT 847 848 +CONECT 848 847 849 851 +CONECT 849 848 850 +CONECT 850 849 +CONECT 851 848 852 +CONECT 852 851 853 854 +CONECT 853 852 +CONECT 854 852 +CONECT 855 856 +CONECT 856 855 857 +CONECT 857 856 858 +CONECT 858 857 +CONECT 859 860 +CONECT 860 859 861 863 +CONECT 861 860 862 +CONECT 862 861 +CONECT 863 860 864 +CONECT 864 863 865 +CONECT 865 864 866 +CONECT 866 865 867 +CONECT 867 866 +CONECT 868 869 874 +CONECT 869 868 870 872 +CONECT 870 869 871 +CONECT 871 870 +CONECT 872 869 873 +CONECT 873 872 874 +CONECT 874 868 873 +CONECT 875 876 +CONECT 876 875 877 879 +CONECT 877 876 878 +CONECT 878 877 +CONECT 879 876 880 +CONECT 880 879 881 882 +CONECT 881 880 +CONECT 882 880 +CONECT 883 884 +CONECT 884 883 885 887 +CONECT 885 884 886 +CONECT 886 885 +CONECT 887 884 888 +CONECT 888 887 889 890 +CONECT 889 888 891 +CONECT 890 888 892 +CONECT 891 889 893 +CONECT 892 890 893 +CONECT 893 891 892 +CONECT 894 895 +CONECT 895 894 896 898 +CONECT 896 895 897 +CONECT 897 896 +CONECT 898 895 899 +CONECT 899 898 900 901 +CONECT 900 899 +CONECT 901 899 +CONECT 902 903 +CONECT 903 902 904 906 +CONECT 904 903 905 +CONECT 905 904 +CONECT 906 903 907 +CONECT 907 906 +CONECT 908 909 +CONECT 909 908 910 912 +CONECT 910 909 911 +CONECT 911 910 +CONECT 912 909 913 +CONECT 913 912 +CONECT 914 915 +CONECT 915 914 916 918 +CONECT 916 915 917 +CONECT 917 916 +CONECT 918 915 919 +CONECT 919 918 920 +CONECT 920 919 921 +CONECT 921 920 922 +CONECT 922 921 +CONECT 923 924 +CONECT 924 923 925 927 +CONECT 925 924 926 +CONECT 926 925 +CONECT 927 924 928 929 +CONECT 928 927 +CONECT 929 927 +CONECT 930 931 +CONECT 931 930 932 934 +CONECT 932 931 933 +CONECT 933 932 +CONECT 934 931 935 +CONECT 935 934 936 937 +CONECT 936 935 +CONECT 937 935 +CONECT 938 939 +CONECT 939 938 940 942 +CONECT 940 939 941 +CONECT 941 940 +CONECT 942 939 943 +CONECT 943 942 944 +CONECT 944 943 945 946 +CONECT 945 944 +CONECT 946 944 +CONECT 947 948 +CONECT 948 947 949 951 +CONECT 949 948 950 +CONECT 950 949 +CONECT 951 948 952 +CONECT 952 951 953 +CONECT 953 952 954 +CONECT 954 953 955 +CONECT 955 954 956 957 +CONECT 956 955 +CONECT 957 955 +CONECT 958 959 +CONECT 959 958 960 962 +CONECT 960 959 961 +CONECT 961 960 +CONECT 962 959 963 +CONECT 963 962 964 965 +CONECT 964 963 966 +CONECT 965 963 967 968 +CONECT 966 964 967 +CONECT 967 965 966 969 +CONECT 968 965 970 +CONECT 969 967 971 +CONECT 970 968 971 +CONECT 971 969 970 +CONECT 972 973 +CONECT 973 972 974 976 +CONECT 974 973 975 +CONECT 975 974 +CONECT 976 973 977 +CONECT 977 976 978 +CONECT 978 977 979 +CONECT 979 978 980 +CONECT 980 979 981 982 +CONECT 981 980 +CONECT 982 980 +CONECT 983 984 +CONECT 984 983 985 987 +CONECT 985 984 986 +CONECT 986 985 +CONECT 987 984 988 +CONECT 988 987 989 990 +CONECT 989 988 +CONECT 990 988 +CONECT 991 992 +CONECT 992 991 993 +CONECT 993 992 994 +CONECT 994 993 +CONECT 995 996 +CONECT 996 995 997 999 +CONECT 997 996 998 +CONECT 998 997 +CONECT 999 996 1000 +CONECT 1000 999 1001 1002 +CONECT 1001 1000 1003 +CONECT 1002 1000 1004 1005 +CONECT 1003 1001 1004 +CONECT 1004 1002 1003 1006 +CONECT 1005 1002 1007 +CONECT 1006 1004 1008 +CONECT 1007 1005 1008 +CONECT 1008 1006 1007 +CONECT 1009 1010 +CONECT 1010 1009 1011 1013 +CONECT 1011 1010 1012 +CONECT 1012 1011 +CONECT 1013 1010 1014 +CONECT 1014 1013 1015 +CONECT 1015 1014 1016 +CONECT 1016 1015 1017 +CONECT 1017 1016 +CONECT 1018 1019 +CONECT 1019 1018 1020 1022 +CONECT 1020 1019 1021 +CONECT 1021 1020 +CONECT 1022 1019 1023 +CONECT 1023 1022 1024 1025 +CONECT 1024 1023 +CONECT 1025 1023 +CONECT 1026 1027 +CONECT 1027 1026 1028 +CONECT 1028 1027 1029 +CONECT 1029 1028 +CONECT 1030 1031 +CONECT 1031 1030 1032 1034 +CONECT 1032 1031 1033 +CONECT 1033 1032 +CONECT 1034 1031 1035 +CONECT 1035 1034 +CONECT 1036 1037 +CONECT 1037 1036 1038 1040 +CONECT 1038 1037 1039 +CONECT 1039 1038 +CONECT 1040 1037 1041 +CONECT 1041 1040 +CONECT 1042 1043 +CONECT 1043 1042 1044 1046 +CONECT 1044 1043 1045 +CONECT 1045 1044 +CONECT 1046 1043 1047 +CONECT 1047 1046 1048 1049 +CONECT 1048 1047 +CONECT 1049 1047 +CONECT 1050 1051 1052 1053 1102 +CONECT 1051 1050 +CONECT 1052 1050 +CONECT 1053 1050 1054 +CONECT 1054 1053 1055 +CONECT 1055 1054 1056 1057 +CONECT 1056 1055 1061 +CONECT 1057 1055 1058 1059 +CONECT 1058 1057 +CONECT 1059 1057 1060 1061 +CONECT 1060 1059 +CONECT 1061 1056 1059 1062 +CONECT 1062 1061 1063 1071 +CONECT 1063 1062 1064 +CONECT 1064 1063 1065 +CONECT 1065 1064 1066 1071 +CONECT 1066 1065 1067 1068 +CONECT 1067 1066 +CONECT 1068 1066 1069 +CONECT 1069 1068 1070 +CONECT 1070 1069 1071 +CONECT 1071 1062 1065 1070 +CONECT 1072 1073 1089 +CONECT 1073 1072 1074 1075 +CONECT 1074 1073 +CONECT 1075 1073 1076 +CONECT 1076 1075 1077 1078 +CONECT 1077 1076 +CONECT 1078 1076 1079 1089 +CONECT 1079 1078 1080 +CONECT 1080 1079 1081 1087 +CONECT 1081 1080 1082 +CONECT 1082 1081 1083 1084 +CONECT 1083 1082 +CONECT 1084 1082 1085 1086 +CONECT 1085 1084 +CONECT 1086 1084 1087 +CONECT 1087 1080 1086 1088 +CONECT 1088 1087 1089 1090 +CONECT 1089 1072 1078 1088 +CONECT 1090 1088 1091 +CONECT 1091 1090 1092 1093 +CONECT 1092 1091 +CONECT 1093 1091 1094 1095 +CONECT 1094 1093 +CONECT 1095 1093 1096 1097 +CONECT 1096 1095 +CONECT 1097 1095 1098 +CONECT 1098 1097 1099 +CONECT 1099 1098 1100 1101 1102 +CONECT 1100 1099 +CONECT 1101 1099 +CONECT 1102 1050 1099 +ENDMDL +END diff --git a/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.csv b/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.csv new file mode 100644 index 00000000..29180e79 --- /dev/null +++ b/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.csv @@ -0,0 +1,271 @@ +,resname,protonation,resid,insertion,chain,segid,pKa,buried +0,SER,SER,80,,A,1,, +1,MSE,MSE,81,,A,1,, +2,ARG,ARG,82,,A,1,12.461096076444255,0.0 +3,THR,THR,83,,A,1,, +4,GLN,GLN,84,,A,1,, +5,GLN,GLN,85,,A,1,, +6,LYS,LYS,86,,A,1,11.79043161480519,0.0 +7,ARG,ARG,87,,A,1,12.805523398207459,0.0 +8,ASP,ASP,88,,A,1,3.6367407351578533,0.0 +9,THR,THR,89,,A,1,, +10,LYS,LYS,90,,A,1,10.374350652389355,0.0 +11,PHE,PHE,91,,A,1,, +12,ARG,ARG,92,,A,1,13.835465504386551,0.0 +13,GLU,GLU,93,,A,1,4.569418244793375,0.0 +14,ASP,ASP,94,,A,1,2.162993395115828,0.0 +15,SEC,SEC,95,,A,1,, +16,PRO,PRO,96,,A,1,, +17,PRO,PRO,97,,A,1,, +18,ASP,ASP,98,,A,1,1.8450076249780252,0.02857142857142857 +19,ARG,ARG,99,,A,1,13.499453321903877,0.0 +20,GLU,GLU,100,,A,1,3.1537663676847187,0.08928571428571429 +21,GLU,GLU,101,,A,1,4.099449318352836,0.0 +22,LEU,LEU,102,,A,1,, +23,GLY,GLY,103,,A,1,, +24,ARG,ARG,104,,A,1,12.779511218032605,0.14285714285714285 +25,HIS,HID,105,,A,1,6.285449530769757,0.0 +26,SER,SER,106,,A,1,, +27,TRP,TRP,107,,A,1,, +28,ALA,ALA,108,,A,1,, +29,VAL,VAL,109,,A,1,, +30,LEU,LEU,110,,A,1,, +31,HIS,HID,111,,A,1,2.349312852278768,0.9785714285714285 +32,THR,THR,112,,A,1,, +33,LEU,LEU,113,,A,1,, +34,ALA,ALA,114,,A,1,, +35,ALA,ALA,115,,A,1,, +36,TYR,TYR,116,,A,1,10.286095546936151,0.0 +37,TYR,TYR,117,,A,1,11.008893953455235,0.13214285714285715 +38,PRO,PRO,118,,A,1,, +39,ASP,ASP,119,,A,1,3.2258411819491766,0.0 +40,LEU,LEU,120,,A,1,, +41,PRO,PRO,121,,A,1,, +42,THR,THR,122,,A,1,, +43,PRO,PRO,123,,A,1,, +44,GLU,GLU,124,,A,1,4.889375875957919,0.0 +45,GLN,GLN,125,,A,1,, +46,GLN,GLN,126,,A,1,, +47,GLN,GLN,127,,A,1,, +48,ASP,ASP,128,,A,1,4.135139713403055,0.0 +49,MSE,MSE,129,,A,1,, +50,ALA,ALA,130,,A,1,, +51,GLN,GLN,131,,A,1,, +52,PHE,PHE,132,,A,1,, +53,ILE,ILE,133,,A,1,, +54,HIS,HID,134,,A,1,5.8294923478911,0.0 +55,LEU,LEU,135,,A,1,, +56,PHE,PHE,136,,A,1,, +57,SER,SER,137,,A,1,, +58,LYS,LYS,138,,A,1,10.260703903859003,0.0 +59,PHE,PHE,139,,A,1,, +60,TYR,TYR,140,,A,1,12.022225095736962,0.55 +61,PRO,PRO,141,,A,1,, +62,SEC,SEC,142,,A,1,, +63,GLU,GLU,143,,A,1,3.92182418180292,0.0 +64,GLU,GLU,144,,A,1,4.4316617035903185,0.0 +65,SEC,SEC,145,,A,1,, +66,ALA,ALA,146,,A,1,, +67,GLU,GLU,147,,A,1,4.25984793681948,0.0 +68,ASP,ASP,148,,A,1,2.1006201750949796,0.42857142857142855 +69,LEU,LEU,149,,A,1,, +70,ARG,ARG,150,,A,1,12.26613499111736,0.0 +71,LYS,LYS,151,,A,1,10.451769177831265,0.0 +72,ARG,ARG,152,,A,1,14.460594313673246,0.32142857142857145 +73,LEU,LEU,153,,A,1,, +74,ALA,ALA,154,,A,1,, +75,ARG,ARG,155,,A,1,12.298181228760319,0.0 +76,ASN,ASN,156,,A,1,, +77,HIS,HID,157,,A,1,6.482292810063042,0.0 +78,PRO,PRO,158,,A,1,, +79,ASP,ASP,159,,A,1,1.9404387179539353,0.08571428571428572 +80,THR,THR,160,,A,1,, +81,ARG,ARG,161,,A,1,14.132377695290883,0.0 +82,THR,THR,162,,A,1,, +83,ARG,ARG,163,,A,1,13.435061926044803,0.16071428571428573 +84,ALA,ALA,164,,A,1,, +85,ALA,ALA,165,,A,1,, +86,PHE,PHE,166,,A,1,, +87,THR,THR,167,,A,1,, +88,GLN,GLN,168,,A,1,, +89,TRP,TRP,169,,A,1,, +90,LEU,LEU,170,,A,1,, +91,SEC,SEC,171,,A,1,, +92,HIS,HID,172,,A,1,6.071841779017191,0.18928571428571428 +93,LEU,LEU,173,,A,1,, +94,HIS,HID,174,,A,1,0.7690170155414541,0.8571428571428571 +95,ASN,ASN,175,,A,1,, +96,GLU,GLU,176,,A,1,4.2998946625224335,0.2857142857142857 +97,VAL,VAL,177,,A,1,, +98,ASN,ASN,178,,A,1,, +99,ARG,ARG,179,,A,1,12.544423766125925,0.0 +100,LYS,LYS,180,,A,1,10.867184322943217,0.16428571428571428 +101,LEU,LEU,181,,A,1,, +102,GLY,GLY,182,,A,1,, +103,LYS,LYS,183,,A,1,11.248669124724499,0.18214285714285713 +104,PRO,PRO,184,,A,1,, +105,ASP,ASP,185,,A,1,3.9574122359081954,0.0 +106,PHE,PHE,186,,A,1,, +107,ASP,ASP,187,,A,1,2.3529371531830487,0.0 +108,SEC,SEC,188,,A,1,, +109,SER,SER,189,,A,1,, +110,LYS,LYS,190,,A,1,10.642296174225027,0.0 +111,VAL,VAL,191,,A,1,, +112,ASP,ASP,192,,A,1,3.530349235363921,0.20357142857142857 +113,GLU,GLU,193,,A,1,3.8899101727504237,0.0 +114,ARG,ARG,194,,A,1,11.366097473782467,0.34285714285714286 +115,TRP,TRP,195,,A,1,, +116,ARG,ARG,196,,A,1,13.915901439156137,0.0 +117,ASP,ASP,197,,A,1,2.8267804422990483,0.0 +118,GLY,GLY,198,,A,1,, +119,TRP,TRP,199,,A,1,, +120,LYS,LYS,200,,A,1,10.748383287645106,0.0 +121,ASP,ASP,201,,A,1,2.805798584723182,0.0 +122,GLY,GLY,202,,A,1,, +123,SER,SER,203,,A,1,, +124,SEC,SEC,204,,A,1,, +125,ASP,ASP,205,,A,1,3.9482914230683326,0.0 +126,FAD,FAD,300,,A,2,6.302151910553155,0.3 +127,HOH,WAT,1,,A,3,, +128,HOH,WAT,2,,A,3,, +129,HOH,WAT,3,,A,3,, +130,HOH,WAT,4,,A,3,, +131,HOH,WAT,5,,A,3,, +132,HOH,WAT,6,,A,3,, +133,HOH,WAT,7,,A,3,, +134,HOH,WAT,8,,A,3,, +135,HOH,WAT,9,,A,3,, +136,HOH,WAT,10,,A,3,, +137,HOH,WAT,11,,A,3,, +138,HOH,WAT,12,,A,3,, +139,HOH,WAT,13,,A,3,, +140,HOH,WAT,14,,A,3,, +141,HOH,WAT,15,,A,3,, +142,HOH,WAT,16,,A,3,, +143,HOH,WAT,17,,A,3,, +144,HOH,WAT,18,,A,3,, +145,HOH,WAT,19,,A,3,, +146,HOH,WAT,20,,A,3,, +147,HOH,WAT,21,,A,3,, +148,HOH,WAT,22,,A,3,, +149,HOH,WAT,23,,A,3,, +150,HOH,WAT,24,,A,3,, +151,HOH,WAT,25,,A,3,, +152,HOH,WAT,26,,A,3,, +153,HOH,WAT,27,,A,3,, +154,HOH,WAT,28,,A,3,, +155,HOH,WAT,29,,A,3,, +156,HOH,WAT,30,,A,3,, +157,HOH,WAT,31,,A,3,, +158,HOH,WAT,32,,A,3,, +159,HOH,WAT,33,,A,3,, +160,HOH,WAT,34,,A,3,, +161,HOH,WAT,35,,A,3,, +162,HOH,WAT,36,,A,3,, +163,HOH,WAT,37,,A,3,, +164,HOH,WAT,38,,A,3,, +165,HOH,WAT,39,,A,3,, +166,HOH,WAT,40,,A,3,, +167,HOH,WAT,41,,A,3,, +168,HOH,WAT,42,,A,3,, +169,HOH,WAT,43,,A,3,, +170,HOH,WAT,44,,A,3,, +171,HOH,WAT,45,,A,3,, +172,HOH,WAT,46,,A,3,, +173,HOH,WAT,47,,A,3,, +174,HOH,WAT,48,,A,3,, +175,HOH,WAT,49,,A,3,, +176,HOH,WAT,50,,A,3,, +177,HOH,WAT,51,,A,3,, +178,HOH,WAT,52,,A,3,, +179,HOH,WAT,53,,A,3,, +180,HOH,WAT,54,,A,3,, +181,HOH,WAT,55,,A,3,, +182,HOH,WAT,56,,A,3,, +183,HOH,WAT,57,,A,3,, +184,HOH,WAT,58,,A,3,, +185,HOH,WAT,59,,A,3,, +186,HOH,WAT,60,,A,3,, +187,HOH,WAT,61,,A,3,, +188,HOH,WAT,62,,A,3,, +189,HOH,WAT,63,,A,3,, +190,HOH,WAT,64,,A,3,, +191,HOH,WAT,65,,A,3,, +192,HOH,WAT,66,,A,3,, +193,HOH,WAT,67,,A,3,, +194,HOH,WAT,68,,A,3,, +195,HOH,WAT,69,,A,3,, +196,HOH,WAT,70,,A,3,, +197,HOH,WAT,71,,A,3,, +198,HOH,WAT,72,,A,3,, +199,HOH,WAT,73,,A,3,, +200,HOH,WAT,74,,A,3,, +201,HOH,WAT,75,,A,3,, +202,HOH,WAT,76,,A,3,, +203,HOH,WAT,77,,A,3,, +204,HOH,WAT,78,,A,3,, +205,HOH,WAT,79,,A,3,, +206,HOH,WAT,206,,A,3,, +207,HOH,WAT,207,,A,3,, +208,HOH,WAT,208,,A,3,, +209,HOH,WAT,209,,A,3,, +210,HOH,WAT,210,,A,3,, +211,HOH,WAT,211,,A,3,, +212,HOH,WAT,212,,A,3,, +213,HOH,WAT,213,,A,3,, +214,HOH,WAT,214,,A,3,, +215,HOH,WAT,215,,A,3,, +216,HOH,WAT,216,,A,3,, +217,HOH,WAT,217,,A,3,, +218,HOH,WAT,218,,A,3,, +219,HOH,WAT,219,,A,3,, +220,HOH,WAT,220,,A,3,, +221,HOH,WAT,221,,A,3,, +222,HOH,WAT,222,,A,3,, +223,HOH,WAT,223,,A,3,, +224,HOH,WAT,224,,A,3,, +225,HOH,WAT,225,,A,3,, +226,HOH,WAT,226,,A,3,, +227,HOH,WAT,227,,A,3,, +228,HOH,WAT,228,,A,3,, +229,HOH,WAT,229,,A,3,, +230,HOH,WAT,230,,A,3,, +231,HOH,WAT,231,,A,3,, +232,HOH,WAT,232,,A,3,, +233,HOH,WAT,233,,A,3,, +234,HOH,WAT,234,,A,3,, +235,HOH,WAT,235,,A,3,, +236,HOH,WAT,236,,A,3,, +237,HOH,WAT,237,,A,3,, +238,HOH,WAT,238,,A,3,, +239,HOH,WAT,239,,A,3,, +240,HOH,WAT,240,,A,3,, +241,HOH,WAT,241,,A,3,, +242,HOH,WAT,242,,A,3,, +243,HOH,WAT,243,,A,3,, +244,HOH,WAT,244,,A,3,, +245,HOH,WAT,245,,A,3,, +246,HOH,WAT,246,,A,3,, +247,HOH,WAT,247,,A,3,, +248,HOH,WAT,248,,A,3,, +249,HOH,WAT,249,,A,3,, +250,HOH,WAT,250,,A,3,, +251,HOH,WAT,251,,A,3,, +252,HOH,WAT,252,,A,3,, +253,HOH,WAT,253,,A,3,, +254,HOH,WAT,254,,A,3,, +255,HOH,WAT,255,,A,3,, +256,HOH,WAT,256,,A,3,, +257,HOH,WAT,257,,A,3,, +258,HOH,WAT,258,,A,3,, +259,HOH,WAT,259,,A,3,, +260,HOH,WAT,260,,A,3,, +261,HOH,WAT,261,,A,3,, +262,HOH,WAT,262,,A,3,, +263,HOH,WAT,263,,A,3,, +264,HOH,WAT,264,,A,3,, +265,HOH,WAT,265,,A,3,, +266,HOH,WAT,266,,A,3,, +267,HOH,WAT,267,,A,3,, +268,HOH,WAT,268,,A,3,, +269,HOH,WAT,269,,A,3,, diff --git a/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.pdb b/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.pdb new file mode 100644 index 00000000..916b6e9b --- /dev/null +++ b/moleculekit/test-data/test-systemprepare/3U5S/3U5S_prepared.pdb @@ -0,0 +1,2541 @@ +MODEL 1 +ATOM 1 N SER A 80 4.591 13.884 4.697 1.00 22.07 1 N +ATOM 2 CA SER A 80 5.840 13.871 5.460 1.00 2.00 1 C +ATOM 3 C SER A 80 7.035 13.757 4.668 1.00 21.33 1 C +ATOM 4 O SER A 80 7.934 14.291 5.223 1.00 20.48 1 O +ATOM 5 CB SER A 80 5.783 12.566 6.207 1.00 20.78 1 C +ATOM 6 OG SER A 80 6.947 12.443 6.905 1.00 19.82 1 O +ATOM 7 H1 SER A 80 3.816 13.722 5.310 1.00 0.00 1 H +ATOM 8 HA SER A 80 5.859 14.753 5.995 1.00 0.00 1 H +ATOM 9 HB2 SER A 80 5.010 12.587 6.825 1.00 0.00 1 H +ATOM 10 HB3 SER A 80 5.694 11.829 5.551 1.00 0.00 1 H +ATOM 11 H2 SER A 80 4.475 14.772 4.250 1.00 0.00 1 H +ATOM 12 H3 SER A 80 4.611 13.167 3.999 1.00 0.00 1 H +ATOM 13 HG SER A 80 6.793 12.591 7.891 1.00 0.00 1 H +ATOM 14 N MSE A 81 7.102 12.859 3.614 1.00 20.31 1 N +ATOM 15 CA MSE A 81 8.211 12.620 2.560 1.00 23.63 1 C +ATOM 16 C MSE A 81 8.355 11.286 1.756 1.00 20.79 1 C +ATOM 17 O MSE A 81 7.994 11.272 0.577 1.00 21.96 1 O +ATOM 18 CB MSE A 81 9.571 13.306 2.815 1.00 26.76 1 C +ATOM 19 CG MSE A 81 10.379 13.756 1.572 1.00 33.90 1 C +ATOM 20 SE MSE A 81 9.481 15.049 0.267 0.94 61.25 1 SE +ATOM 21 CE MSE A 81 9.069 13.831 -1.266 1.00 54.62 1 C +ATOM 22 H MSE A 81 6.266 12.204 3.472 1.00 0.00 1 H +ATOM 23 HA MSE A 81 7.635 13.191 1.817 1.00 0.00 1 H +ATOM 24 H10 MSE A 81 9.381 14.200 3.428 1.00 0.00 1 H +ATOM 25 H11 MSE A 81 10.192 12.536 3.295 1.00 0.00 1 H +ATOM 26 H12 MSE A 81 11.297 14.241 1.936 1.00 0.00 1 H +ATOM 27 H13 MSE A 81 10.528 12.834 0.991 1.00 0.00 1 H +ATOM 28 H14 MSE A 81 9.254 14.360 -2.213 1.00 0.00 1 H +ATOM 29 H15 MSE A 81 9.714 12.941 -1.210 1.00 0.00 1 H +ATOM 30 H16 MSE A 81 8.013 13.524 -1.216 1.00 0.00 1 H +ATOM 31 N ARG A 82 8.830 10.178 2.341 1.00 19.75 1 N +ATOM 32 CA ARG A 82 8.624 8.870 1.685 1.00 20.34 1 C +ATOM 33 C ARG A 82 7.128 8.495 1.672 1.00 21.53 1 C +ATOM 34 O ARG A 82 6.315 8.964 2.501 1.00 19.04 1 O +ATOM 35 CB ARG A 82 9.419 7.799 2.408 1.00 21.14 1 C +ATOM 36 CG ARG A 82 10.894 8.016 2.270 1.00 23.15 1 C +ATOM 37 CD ARG A 82 11.554 6.857 3.019 1.00 28.55 1 C +ATOM 38 NE ARG A 82 13.002 7.012 3.206 1.00 36.62 1 N +ATOM 39 CZ ARG A 82 13.916 6.522 2.368 1.00 43.16 1 C +ATOM 40 NH1 ARG A 82 13.530 5.868 1.260 1.00 42.33 1 N +ATOM 41 NH2 ARG A 82 15.218 6.693 2.638 1.00 45.12 1 N +ATOM 42 H ARG A 82 9.316 10.308 3.224 1.00 0.00 1 H +ATOM 43 HA ARG A 82 8.944 8.932 0.737 1.00 0.00 1 H +ATOM 44 HB2 ARG A 82 9.183 7.831 3.368 1.00 0.00 1 H +ATOM 45 HB3 ARG A 82 9.190 6.921 2.013 1.00 0.00 1 H +ATOM 46 HG2 ARG A 82 11.163 7.961 1.335 1.00 0.00 1 H +ATOM 47 HG3 ARG A 82 11.161 8.846 2.707 1.00 0.00 1 H +ATOM 48 HD2 ARG A 82 11.114 6.782 3.917 1.00 0.00 1 H +ATOM 49 HD3 ARG A 82 11.379 6.017 2.499 1.00 0.00 1 H +ATOM 50 HE ARG A 82 13.320 7.516 4.012 1.00 0.00 1 H +ATOM 51 HH11 ARG A 82 12.567 5.762 1.046 1.00 0.00 1 H +ATOM 52 HH12 ARG A 82 14.228 5.488 0.648 1.00 0.00 1 H +ATOM 53 HH21 ARG A 82 15.487 7.203 3.454 1.00 0.00 1 H +ATOM 54 HH22 ARG A 82 15.905 6.314 2.027 1.00 0.00 1 H +ATOM 55 N THR A 83 6.775 7.589 0.782 1.00 22.11 1 N +ATOM 56 CA THR A 83 5.448 7.015 0.794 1.00 23.63 1 C +ATOM 57 C THR A 83 5.490 5.524 0.483 1.00 26.36 1 C +ATOM 58 O THR A 83 6.361 5.039 -0.262 1.00 25.49 1 O +ATOM 59 CB THR A 83 4.439 7.813 -0.110 1.00 23.04 1 C +ATOM 60 OG1 THR A 83 3.201 7.122 -0.135 1.00 21.72 1 O +ATOM 61 CG2 THR A 83 4.952 7.992 -1.549 1.00 23.11 1 C +ATOM 62 H THR A 83 7.509 7.333 0.096 1.00 0.00 1 H +ATOM 63 HA THR A 83 5.051 7.132 1.715 1.00 0.00 1 H +ATOM 64 HB THR A 83 4.301 8.727 0.311 1.00 0.00 1 H +ATOM 65 HG21 THR A 83 4.317 7.554 -2.185 1.00 0.00 1 H +ATOM 66 HG22 THR A 83 5.016 8.967 -1.759 1.00 0.00 1 H +ATOM 67 HG23 THR A 83 5.855 7.571 -1.634 1.00 0.00 1 H +ATOM 68 HG1 THR A 83 2.564 7.555 -0.786 1.00 0.00 1 H +ATOM 69 N GLN A 84 4.528 4.849 1.114 1.00 28.22 1 N +ATOM 70 CA GLN A 84 4.211 3.467 0.935 1.00 30.61 1 C +ATOM 71 C GLN A 84 3.203 3.232 -0.205 1.00 31.26 1 C +ATOM 72 O GLN A 84 2.786 2.089 -0.401 1.00 33.77 1 O +ATOM 73 CB GLN A 84 3.678 2.858 2.259 1.00 31.22 1 C +ATOM 74 CG GLN A 84 2.774 3.801 3.067 1.00 30.15 1 C +ATOM 75 CD GLN A 84 2.131 3.116 4.262 1.00 33.65 1 C +ATOM 76 H GLN A 84 3.989 5.474 1.803 1.00 0.00 1 H +ATOM 77 HA GLN A 84 5.058 2.966 0.686 1.00 0.00 1 H +ATOM 78 HB2 GLN A 84 3.153 2.038 2.040 1.00 0.00 1 H +ATOM 79 HB3 GLN A 84 4.460 2.613 2.831 1.00 0.00 1 H +ATOM 80 HG2 GLN A 84 3.328 4.564 3.394 1.00 0.00 1 H +ATOM 81 HG3 GLN A 84 2.054 4.140 2.465 1.00 0.00 1 H +ATOM 82 OE1 GLN A 84 1.224 2.278 4.093 1.00 0.00 1 O +ATOM 83 NE2 GLN A 84 2.579 3.480 5.490 1.00 0.00 1 N +ATOM 84 HE21 GLN A 84 2.185 3.075 6.316 1.00 0.00 1 H +ATOM 85 HE22 GLN A 84 3.322 4.172 5.537 1.00 0.00 1 H +ATOM 86 N GLN A 85 2.846 4.274 -0.979 1.00 31.96 1 N +ATOM 87 CA GLN A 85 2.011 4.074 -2.188 1.00 32.53 1 C +ATOM 88 C GLN A 85 2.979 3.914 -3.340 1.00 32.89 1 C +ATOM 89 O GLN A 85 3.644 4.875 -3.726 1.00 31.78 1 O +ATOM 90 CB GLN A 85 1.042 5.228 -2.445 1.00 32.42 1 C +ATOM 91 CG GLN A 85 0.391 5.866 -1.208 1.00 36.44 1 C +ATOM 92 CD GLN A 85 -1.078 5.572 -1.043 1.00 40.57 1 C +ATOM 93 H GLN A 85 3.191 5.190 -0.670 1.00 0.00 1 H +ATOM 94 HA GLN A 85 1.518 3.227 -2.071 1.00 0.00 1 H +ATOM 95 HB2 GLN A 85 1.532 5.960 -2.941 1.00 0.00 1 H +ATOM 96 HB3 GLN A 85 0.296 4.899 -3.044 1.00 0.00 1 H +ATOM 97 HG2 GLN A 85 0.883 5.535 -0.392 1.00 0.00 1 H +ATOM 98 HG3 GLN A 85 0.520 6.864 -1.269 1.00 0.00 1 H +ATOM 99 OE1 GLN A 85 -1.647 5.763 0.043 1.00 0.00 1 O +ATOM 100 NE2 GLN A 85 -1.706 5.066 -2.105 1.00 0.00 1 N +ATOM 101 HE21 GLN A 85 -2.694 4.829 -2.065 1.00 0.00 1 H +ATOM 102 HE22 GLN A 85 -1.176 4.920 -2.963 1.00 0.00 1 H +ATOM 103 N LYS A 86 3.104 2.670 -3.831 1.00 34.44 1 N +ATOM 104 CA LYS A 86 4.237 2.256 -4.722 1.00 35.24 1 C +ATOM 105 C LYS A 86 4.300 3.071 -5.994 1.00 36.08 1 C +ATOM 106 O LYS A 86 5.409 3.381 -6.529 1.00 35.63 1 O +ATOM 107 CB LYS A 86 4.148 0.729 -5.057 1.00 35.48 1 C +ATOM 108 CG LYS A 86 4.205 -0.165 -3.834 1.00 0.00 1 C +ATOM 109 CD LYS A 86 4.115 -1.631 -4.228 1.00 0.00 1 C +ATOM 110 CE LYS A 86 4.169 -2.556 -3.026 1.00 0.00 1 C +ATOM 111 NZ LYS A 86 4.078 -3.974 -3.458 1.00 0.00 1 N +ATOM 112 H LYS A 86 2.354 2.012 -3.547 1.00 0.00 1 H +ATOM 113 HA LYS A 86 5.094 2.377 -4.200 1.00 0.00 1 H +ATOM 114 HB2 LYS A 86 3.287 0.581 -5.528 1.00 0.00 1 H +ATOM 115 HB3 LYS A 86 4.913 0.514 -5.653 1.00 0.00 1 H +ATOM 116 HG2 LYS A 86 5.068 -0.013 -3.355 1.00 0.00 1 H +ATOM 117 HG3 LYS A 86 3.441 0.053 -3.230 1.00 0.00 1 H +ATOM 118 HD2 LYS A 86 3.253 -1.782 -4.708 1.00 0.00 1 H +ATOM 119 HD3 LYS A 86 4.880 -1.849 -4.832 1.00 0.00 1 H +ATOM 120 HE2 LYS A 86 5.031 -2.412 -2.543 1.00 0.00 1 H +ATOM 121 HE3 LYS A 86 3.405 -2.346 -2.419 1.00 0.00 1 H +ATOM 122 HZ1 LYS A 86 3.792 -4.013 -4.416 1.00 0.00 1 H +ATOM 123 HZ2 LYS A 86 4.973 -4.411 -3.359 1.00 0.00 1 H +ATOM 124 HZ3 LYS A 86 3.409 -4.453 -2.890 1.00 0.00 1 H +ATOM 125 N ARG A 87 3.106 3.441 -6.455 1.00 36.04 1 N +ATOM 126 CA ARG A 87 2.950 4.223 -7.680 1.00 37.23 1 C +ATOM 127 C ARG A 87 3.593 5.577 -7.632 1.00 36.66 1 C +ATOM 128 O ARG A 87 4.000 6.098 -8.679 1.00 36.52 1 O +ATOM 129 CB ARG A 87 1.470 4.337 -8.103 1.00 37.92 1 C +ATOM 130 CG ARG A 87 0.532 4.836 -7.048 1.00 40.14 1 C +ATOM 131 CD ARG A 87 -0.107 6.165 -7.445 1.00 43.72 1 C +ATOM 132 NE ARG A 87 -0.410 6.863 -6.201 1.00 46.93 1 N +ATOM 133 CZ ARG A 87 -1.536 6.743 -5.492 1.00 48.49 1 C +ATOM 134 NH1 ARG A 87 -2.564 6.003 -5.923 1.00 46.48 1 N +ATOM 135 NH2 ARG A 87 -1.635 7.397 -4.331 1.00 50.14 1 N +ATOM 136 H ARG A 87 2.301 3.128 -5.872 1.00 0.00 1 H +ATOM 137 HA ARG A 87 3.358 3.688 -8.451 1.00 0.00 1 H +ATOM 138 HB2 ARG A 87 1.431 4.958 -8.890 1.00 0.00 1 H +ATOM 139 HB3 ARG A 87 1.171 3.425 -8.395 1.00 0.00 1 H +ATOM 140 HG2 ARG A 87 -0.205 4.178 -6.903 1.00 0.00 1 H +ATOM 141 HG3 ARG A 87 1.024 4.983 -6.191 1.00 0.00 1 H +ATOM 142 HD2 ARG A 87 0.544 6.674 -7.961 1.00 0.00 1 H +ATOM 143 HD3 ARG A 87 -0.931 5.973 -7.927 1.00 0.00 1 H +ATOM 144 HE ARG A 87 0.296 7.499 -5.837 1.00 0.00 1 H +ATOM 145 HH11 ARG A 87 -2.484 5.510 -6.788 1.00 0.00 1 H +ATOM 146 HH12 ARG A 87 -3.398 5.947 -5.382 1.00 0.00 1 H +ATOM 147 HH21 ARG A 87 -0.873 7.946 -3.996 1.00 0.00 1 H +ATOM 148 HH22 ARG A 87 -2.479 7.333 -3.797 1.00 0.00 1 H +ATOM 149 N ASP A 88 3.667 6.142 -6.417 1.00 35.60 1 N +ATOM 150 CA ASP A 88 4.305 7.446 -6.154 1.00 34.75 1 C +ATOM 151 C ASP A 88 5.812 7.315 -5.819 1.00 34.64 1 C +ATOM 152 O ASP A 88 6.464 8.296 -5.479 1.00 35.38 1 O +ATOM 153 CB ASP A 88 3.595 8.161 -4.971 1.00 34.95 1 C +ATOM 154 CG ASP A 88 2.173 8.620 -5.294 1.00 35.37 1 C +ATOM 155 OD1 ASP A 88 1.864 8.977 -6.471 1.00 40.94 1 O +ATOM 156 OD2 ASP A 88 1.350 8.649 -4.342 1.00 33.13 1 O +ATOM 157 H ASP A 88 3.226 5.569 -5.656 1.00 0.00 1 H +ATOM 158 HA ASP A 88 4.245 7.983 -7.006 1.00 0.00 1 H +ATOM 159 HB2 ASP A 88 3.560 7.520 -4.212 1.00 0.00 1 H +ATOM 160 HB3 ASP A 88 4.141 8.955 -4.730 1.00 0.00 1 H +ATOM 161 N THR A 89 6.384 6.120 -5.929 1.00 34.63 1 N +ATOM 162 CA THR A 89 7.740 5.916 -5.404 1.00 34.31 1 C +ATOM 163 C THR A 89 8.703 5.232 -6.380 1.00 34.77 1 C +ATOM 164 O THR A 89 9.871 5.651 -6.547 1.00 33.92 1 O +ATOM 165 CB THR A 89 7.761 5.020 -4.115 1.00 34.85 1 C +ATOM 166 OG1 THR A 89 6.792 5.448 -3.138 1.00 35.40 1 O +ATOM 167 CG2 THR A 89 9.162 5.029 -3.498 1.00 35.07 1 C +ATOM 168 H THR A 89 5.829 5.394 -6.386 1.00 0.00 1 H +ATOM 169 HA THR A 89 8.128 6.829 -5.166 1.00 0.00 1 H +ATOM 170 HB THR A 89 7.533 4.058 -4.392 1.00 0.00 1 H +ATOM 171 HG21 THR A 89 9.474 5.974 -3.388 1.00 0.00 1 H +ATOM 172 HG22 THR A 89 9.137 4.581 -2.603 1.00 0.00 1 H +ATOM 173 HG23 THR A 89 9.796 4.538 -4.097 1.00 0.00 1 H +ATOM 174 HG1 THR A 89 5.866 5.200 -3.438 1.00 0.00 1 H +ATOM 175 N LYS A 90 8.238 4.115 -6.926 1.00 34.09 1 N +ATOM 176 CA LYS A 90 9.093 3.224 -7.702 1.00 32.67 1 C +ATOM 177 C LYS A 90 8.543 3.302 -9.129 1.00 31.57 1 C +ATOM 178 O LYS A 90 7.432 2.867 -9.430 1.00 33.15 1 O +ATOM 179 CB LYS A 90 9.083 1.747 -7.110 1.00 33.16 1 C +ATOM 180 CG LYS A 90 9.563 1.688 -5.676 1.00 0.00 1 C +ATOM 181 CD LYS A 90 9.532 0.252 -5.168 1.00 0.00 1 C +ATOM 182 CE LYS A 90 10.008 0.145 -3.725 1.00 0.00 1 C +ATOM 183 NZ LYS A 90 9.961 -1.267 -3.272 1.00 0.00 1 N +ATOM 184 H LYS A 90 7.228 3.933 -6.755 1.00 0.00 1 H +ATOM 185 HA LYS A 90 10.014 3.568 -7.698 1.00 0.00 1 H +ATOM 186 HB2 LYS A 90 8.150 1.429 -7.162 1.00 0.00 1 H +ATOM 187 HB3 LYS A 90 9.681 1.209 -7.684 1.00 0.00 1 H +ATOM 188 HG2 LYS A 90 10.499 2.025 -5.626 1.00 0.00 1 H +ATOM 189 HG3 LYS A 90 8.967 2.243 -5.104 1.00 0.00 1 H +ATOM 190 HD2 LYS A 90 8.596 -0.087 -5.219 1.00 0.00 1 H +ATOM 191 HD3 LYS A 90 10.128 -0.305 -5.740 1.00 0.00 1 H +ATOM 192 HE2 LYS A 90 10.945 0.481 -3.669 1.00 0.00 1 H +ATOM 193 HE3 LYS A 90 9.413 0.699 -3.147 1.00 0.00 1 H +ATOM 194 HZ1 LYS A 90 10.889 -1.639 -3.241 1.00 0.00 1 H +ATOM 195 HZ2 LYS A 90 9.553 -1.312 -2.360 1.00 0.00 1 H +ATOM 196 HZ3 LYS A 90 9.408 -1.804 -3.911 1.00 0.00 1 H +ATOM 197 N PHE A 91 9.323 3.917 -9.997 1.00 28.37 1 N +ATOM 198 CA PHE A 91 8.846 4.302 -11.306 1.00 26.63 1 C +ATOM 199 C PHE A 91 9.301 3.366 -12.441 1.00 27.31 1 C +ATOM 200 O PHE A 91 8.776 3.445 -13.577 1.00 29.11 1 O +ATOM 201 CB PHE A 91 9.327 5.715 -11.590 1.00 25.15 1 C +ATOM 202 CG PHE A 91 8.840 6.700 -10.595 1.00 23.38 1 C +ATOM 203 CD1 PHE A 91 9.734 7.475 -9.926 1.00 22.28 1 C +ATOM 204 CD2 PHE A 91 7.491 6.807 -10.281 1.00 24.68 1 C +ATOM 205 CE1 PHE A 91 9.298 8.377 -8.982 1.00 20.91 1 C +ATOM 206 CE2 PHE A 91 7.044 7.733 -9.335 1.00 24.73 1 C +ATOM 207 CZ PHE A 91 7.964 8.545 -8.711 1.00 20.56 1 C +ATOM 208 H PHE A 91 10.293 4.097 -9.662 1.00 0.00 1 H +ATOM 209 HA PHE A 91 7.830 4.248 -11.287 1.00 0.00 1 H +ATOM 210 HB2 PHE A 91 10.315 5.708 -11.566 1.00 0.00 1 H +ATOM 211 HB3 PHE A 91 8.988 5.976 -12.481 1.00 0.00 1 H +ATOM 212 HD1 PHE A 91 10.713 7.400 -10.112 1.00 0.00 1 H +ATOM 213 HD2 PHE A 91 6.827 6.214 -10.738 1.00 0.00 1 H +ATOM 214 HE1 PHE A 91 9.993 8.930 -8.474 1.00 0.00 1 H +ATOM 215 HE2 PHE A 91 6.062 7.793 -9.123 1.00 0.00 1 H +ATOM 216 HZ PHE A 91 7.665 9.249 -8.068 1.00 0.00 1 H +ATOM 217 N ARG A 92 10.280 2.523 -12.158 1.00 25.16 1 N +ATOM 218 CA ARG A 92 10.833 1.664 -13.219 1.00 23.35 1 C +ATOM 219 C ARG A 92 9.893 0.450 -13.376 1.00 22.91 1 C +ATOM 220 O ARG A 92 9.650 -0.279 -12.389 1.00 21.99 1 O +ATOM 221 CB ARG A 92 12.259 1.238 -12.862 1.00 23.24 1 C +ATOM 222 CG ARG A 92 12.875 0.394 -13.926 1.00 20.08 1 C +ATOM 223 CD ARG A 92 14.324 0.084 -13.670 1.00 18.73 1 C +ATOM 224 NE ARG A 92 14.790 -0.625 -14.851 1.00 19.69 1 N +ATOM 225 CZ ARG A 92 16.064 -0.750 -15.216 1.00 21.02 1 C +ATOM 226 NH1 ARG A 92 16.339 -1.432 -16.325 1.00 23.54 1 N +ATOM 227 NH2 ARG A 92 17.042 -0.229 -14.484 1.00 21.02 1 N +ATOM 228 H ARG A 92 10.608 2.515 -11.189 1.00 0.00 1 H +ATOM 229 HA ARG A 92 10.841 2.168 -14.072 1.00 0.00 1 H +ATOM 230 HB2 ARG A 92 12.801 2.059 -12.746 1.00 0.00 1 H +ATOM 231 HB3 ARG A 92 12.219 0.718 -12.020 1.00 0.00 1 H +ATOM 232 HG2 ARG A 92 12.378 -0.481 -13.999 1.00 0.00 1 H +ATOM 233 HG3 ARG A 92 12.811 0.866 -14.815 1.00 0.00 1 H +ATOM 234 HD2 ARG A 92 14.813 0.922 -13.576 1.00 0.00 1 H +ATOM 235 HD3 ARG A 92 14.387 -0.499 -12.891 1.00 0.00 1 H +ATOM 236 HE ARG A 92 14.093 -1.059 -15.445 1.00 0.00 1 H +ATOM 237 HH11 ARG A 92 15.634 -1.829 -16.895 1.00 0.00 1 H +ATOM 238 HH12 ARG A 92 17.311 -1.548 -16.598 1.00 0.00 1 H +ATOM 239 HH21 ARG A 92 16.801 0.283 -13.651 1.00 0.00 1 H +ATOM 240 HH22 ARG A 92 17.990 -0.340 -14.751 1.00 0.00 1 H +ATOM 241 N GLU A 93 9.374 0.217 -14.577 1.00 21.34 1 N +ATOM 242 CA GLU A 93 8.374 -0.847 -14.783 1.00 21.94 1 C +ATOM 243 C GLU A 93 8.952 -2.263 -14.914 1.00 18.62 1 C +ATOM 244 O GLU A 93 8.324 -3.221 -14.484 1.00 20.71 1 O +ATOM 245 CB GLU A 93 7.434 -0.568 -15.957 1.00 23.53 1 C +ATOM 246 CG GLU A 93 6.674 0.781 -15.823 1.00 31.96 1 C +ATOM 247 CD GLU A 93 5.419 0.849 -16.714 1.00 42.01 1 C +ATOM 248 OE1 GLU A 93 4.300 1.098 -16.155 1.00 44.48 1 O +ATOM 249 OE2 GLU A 93 5.544 0.655 -17.969 1.00 45.59 1 O +ATOM 250 H GLU A 93 9.719 0.826 -15.336 1.00 0.00 1 H +ATOM 251 HA GLU A 93 7.707 -0.830 -14.009 1.00 0.00 1 H +ATOM 252 HB2 GLU A 93 7.969 -0.512 -16.773 1.00 0.00 1 H +ATOM 253 HB3 GLU A 93 6.758 -1.272 -15.985 1.00 0.00 1 H +ATOM 254 HG2 GLU A 93 6.382 0.869 -14.895 1.00 0.00 1 H +ATOM 255 HG3 GLU A 93 7.277 1.495 -16.108 1.00 0.00 1 H +ATOM 256 N ASP A 94 10.146 -2.356 -15.441 1.00 16.55 1 N +ATOM 257 CA ASP A 94 10.808 -3.627 -15.739 1.00 17.29 1 C +ATOM 258 C ASP A 94 11.562 -4.181 -14.545 1.00 16.50 1 C +ATOM 259 O ASP A 94 12.759 -4.439 -14.590 1.00 17.69 1 O +ATOM 260 CB ASP A 94 11.701 -3.545 -17.021 1.00 18.34 1 C +ATOM 261 CG ASP A 94 12.774 -2.460 -16.972 1.00 17.56 1 C +ATOM 262 OD1 ASP A 94 12.503 -1.366 -16.471 1.00 22.41 1 O +ATOM 263 OD2 ASP A 94 13.909 -2.722 -17.399 1.00 22.04 1 O +ATOM 264 H ASP A 94 10.608 -1.428 -15.640 1.00 0.00 1 H +ATOM 265 HA ASP A 94 10.080 -4.292 -15.968 1.00 0.00 1 H +ATOM 266 HB2 ASP A 94 12.142 -4.431 -17.129 1.00 0.00 1 H +ATOM 267 HB3 ASP A 94 11.095 -3.367 -17.791 1.00 0.00 1 H +ATOM 268 N SEC A 95 10.817 -4.360 -13.467 1.00 16.12 1 N +ATOM 269 CA SEC A 95 11.366 -4.936 -12.236 1.00 17.55 1 C +ATOM 270 CB SEC A 95 11.191 -3.900 -11.133 1.00 17.14 1 C +ATOM 271 SE SEC A 95 12.361 -2.281 -11.328 0.94 20.17 1 SE +ATOM 272 C SEC A 95 10.604 -6.201 -11.851 1.00 15.80 1 C +ATOM 273 O SEC A 95 9.439 -6.413 -12.297 1.00 14.67 1 O +ATOM 274 H SEC A 95 9.826 -4.066 -13.555 1.00 0.00 1 H +ATOM 275 HA SEC A 95 12.425 -5.197 -12.382 1.00 0.00 1 H +ATOM 276 H10 SEC A 95 10.143 -3.569 -11.134 1.00 0.00 1 H +ATOM 277 H11 SEC A 95 11.484 -4.388 -10.192 1.00 0.00 1 H +ATOM 278 H12 SEC A 95 12.734 -1.766 -9.969 1.00 0.00 1 H +ATOM 279 N PRO A 96 11.190 -6.996 -10.977 1.00 15.46 1 N +ATOM 280 CA PRO A 96 10.516 -8.214 -10.546 1.00 15.48 1 C +ATOM 281 C PRO A 96 9.145 -7.891 -9.895 1.00 14.28 1 C +ATOM 282 O PRO A 96 9.060 -7.018 -9.022 1.00 14.32 1 O +ATOM 283 CB PRO A 96 11.452 -8.768 -9.473 1.00 16.37 1 C +ATOM 284 CG PRO A 96 12.830 -8.283 -9.847 1.00 17.13 1 C +ATOM 285 CD PRO A 96 12.564 -6.879 -10.415 1.00 16.99 1 C +ATOM 286 HA PRO A 96 10.391 -8.854 -11.310 1.00 0.00 1 H +ATOM 287 HB2 PRO A 96 11.194 -8.427 -8.562 1.00 0.00 1 H +ATOM 288 HB3 PRO A 96 11.425 -9.773 -9.457 1.00 0.00 1 H +ATOM 289 HG2 PRO A 96 13.413 -8.227 -9.048 1.00 0.00 1 H +ATOM 290 HG3 PRO A 96 13.232 -8.865 -10.540 1.00 0.00 1 H +ATOM 291 HD2 PRO A 96 12.591 -6.195 -9.695 1.00 0.00 1 H +ATOM 292 HD3 PRO A 96 13.218 -6.656 -11.130 1.00 0.00 1 H +ATOM 293 N PRO A 97 8.081 -8.615 -10.333 1.00 12.96 1 N +ATOM 294 CA PRO A 97 6.748 -8.468 -9.751 1.00 13.44 1 C +ATOM 295 C PRO A 97 6.832 -8.795 -8.254 1.00 12.55 1 C +ATOM 296 O PRO A 97 7.585 -9.664 -7.849 1.00 14.10 1 O +ATOM 297 CB PRO A 97 5.936 -9.581 -10.435 1.00 13.89 1 C +ATOM 298 CG PRO A 97 6.680 -9.859 -11.656 1.00 16.46 1 C +ATOM 299 CD PRO A 97 8.084 -9.613 -11.443 1.00 13.26 1 C +ATOM 300 HA PRO A 97 6.391 -7.550 -9.892 1.00 0.00 1 H +ATOM 301 HB2 PRO A 97 5.883 -10.384 -9.834 1.00 0.00 1 H +ATOM 302 HB3 PRO A 97 5.005 -9.258 -10.625 1.00 0.00 1 H +ATOM 303 HG2 PRO A 97 6.509 -10.834 -11.960 1.00 0.00 1 H +ATOM 304 HG3 PRO A 97 6.309 -9.285 -12.434 1.00 0.00 1 H +ATOM 305 HD2 PRO A 97 8.593 -10.428 -11.150 1.00 0.00 1 H +ATOM 306 HD3 PRO A 97 8.546 -9.214 -12.242 1.00 0.00 1 H +ATOM 307 N ASP A 98 6.165 -7.986 -7.439 1.00 13.05 1 N +ATOM 308 CA ASP A 98 5.999 -8.345 -6.016 1.00 12.34 1 C +ATOM 309 C ASP A 98 4.793 -9.269 -5.830 1.00 12.40 1 C +ATOM 310 O ASP A 98 4.154 -9.724 -6.790 1.00 11.87 1 O +ATOM 311 CB ASP A 98 5.976 -7.119 -5.104 1.00 14.21 1 C +ATOM 312 CG ASP A 98 4.783 -6.200 -5.357 1.00 13.92 1 C +ATOM 313 OD1 ASP A 98 3.724 -6.640 -5.932 1.00 13.69 1 O +ATOM 314 OD2 ASP A 98 4.864 -4.985 -5.002 1.00 17.43 1 O +ATOM 315 H ASP A 98 5.791 -7.130 -7.858 1.00 0.00 1 H +ATOM 316 HA ASP A 98 6.814 -8.865 -5.749 1.00 0.00 1 H +ATOM 317 HB2 ASP A 98 5.936 -7.434 -4.161 1.00 0.00 1 H +ATOM 318 HB3 ASP A 98 6.811 -6.601 -5.258 1.00 0.00 1 H +ATOM 319 N ARG A 99 4.480 -9.598 -4.584 1.00 12.22 1 N +ATOM 320 CA ARG A 99 3.350 -10.443 -4.296 0.70 8.85 1 C +ATOM 321 C ARG A 99 2.020 -9.977 -4.922 1.00 9.71 1 C +ATOM 322 O ARG A 99 1.330 -10.786 -5.524 1.00 12.67 1 O +ATOM 323 CB ARG A 99 3.157 -10.609 -2.774 0.70 7.78 1 C +ATOM 324 CG ARG A 99 1.926 -11.402 -2.371 0.70 11.05 1 C +ATOM 325 CD ARG A 99 1.944 -11.571 -0.815 0.70 8.69 1 C +ATOM 326 NE ARG A 99 1.694 -10.293 -0.203 0.70 12.80 1 N +ATOM 327 CZ ARG A 99 1.611 -10.154 1.117 0.70 16.30 1 C +ATOM 328 NH1 ARG A 99 1.743 -11.242 1.879 0.70 19.42 1 N +ATOM 329 NH2 ARG A 99 1.423 -8.952 1.662 0.70 16.69 1 N +ATOM 330 H ARG A 99 5.109 -9.200 -3.859 1.00 0.00 1 H +ATOM 331 HA ARG A 99 3.539 -11.387 -4.641 1.00 0.00 1 H +ATOM 332 HB2 ARG A 99 3.962 -11.075 -2.414 1.00 0.00 1 H +ATOM 333 HB3 ARG A 99 3.087 -9.698 -2.374 1.00 0.00 1 H +ATOM 334 HG2 ARG A 99 1.112 -10.911 -2.600 1.00 0.00 1 H +ATOM 335 HG3 ARG A 99 1.955 -12.300 -2.759 1.00 0.00 1 H +ATOM 336 HD2 ARG A 99 1.233 -12.211 -0.591 1.00 0.00 1 H +ATOM 337 HD3 ARG A 99 2.838 -11.904 -0.577 1.00 0.00 1 H +ATOM 338 HE ARG A 99 1.579 -9.490 -0.774 1.00 0.00 1 H +ATOM 339 HH11 ARG A 99 1.919 -12.137 1.498 1.00 0.00 1 H +ATOM 340 HH12 ARG A 99 1.660 -11.144 2.886 1.00 0.00 1 H +ATOM 341 HH21 ARG A 99 1.365 -8.151 1.060 1.00 0.00 1 H +ATOM 342 HH22 ARG A 99 1.343 -8.852 2.646 1.00 0.00 1 H +ATOM 343 N GLU A 100 1.754 -8.690 -4.877 1.00 10.71 1 N +ATOM 344 CA GLU A 100 0.517 -8.126 -5.385 1.00 11.19 1 C +ATOM 345 C GLU A 100 0.511 -8.127 -6.888 1.00 10.75 1 C +ATOM 346 O GLU A 100 -0.512 -8.531 -7.474 1.00 10.98 1 O +ATOM 347 CB GLU A 100 0.365 -6.691 -4.805 1.00 11.57 1 C +ATOM 348 CG GLU A 100 -0.113 -6.725 -3.302 1.00 14.16 1 C +ATOM 349 CD GLU A 100 0.947 -7.223 -2.326 1.00 18.51 1 C +ATOM 350 OE1 GLU A 100 2.163 -6.880 -2.452 1.00 17.06 1 O +ATOM 351 OE2 GLU A 100 0.524 -8.022 -1.463 1.00 22.32 1 O +ATOM 352 H GLU A 100 2.509 -8.104 -4.444 1.00 0.00 1 H +ATOM 353 HA GLU A 100 -0.265 -8.662 -5.039 1.00 0.00 1 H +ATOM 354 HB2 GLU A 100 1.234 -6.270 -4.811 1.00 0.00 1 H +ATOM 355 HB3 GLU A 100 -0.322 -6.234 -5.305 1.00 0.00 1 H +ATOM 356 HG2 GLU A 100 -0.349 -5.805 -3.058 1.00 0.00 1 H +ATOM 357 HG3 GLU A 100 -0.881 -7.335 -3.260 1.00 0.00 1 H +ATOM 358 N GLU A 101 1.699 -7.772 -7.473 1.00 11.27 1 N +ATOM 359 CA GLU A 101 1.747 -7.609 -8.945 1.00 9.97 1 C +ATOM 360 C GLU A 101 1.701 -9.020 -9.575 1.00 10.93 1 C +ATOM 361 O GLU A 101 0.986 -9.208 -10.610 1.00 10.03 1 O +ATOM 362 CB GLU A 101 2.987 -6.851 -9.371 1.00 12.53 1 C +ATOM 363 CG GLU A 101 2.980 -5.461 -8.874 1.00 14.05 1 C +ATOM 364 CD GLU A 101 4.395 -4.828 -8.811 1.00 20.73 1 C +ATOM 365 OE1 GLU A 101 5.421 -5.543 -8.660 1.00 18.45 1 O +ATOM 366 OE2 GLU A 101 4.463 -3.542 -8.861 1.00 23.01 1 O +ATOM 367 H GLU A 101 2.476 -7.644 -6.845 1.00 0.00 1 H +ATOM 368 HA GLU A 101 0.965 -7.086 -9.249 1.00 0.00 1 H +ATOM 369 HB2 GLU A 101 3.763 -7.317 -8.991 1.00 0.00 1 H +ATOM 370 HB3 GLU A 101 3.001 -6.835 -10.352 1.00 0.00 1 H +ATOM 371 HG2 GLU A 101 2.455 -4.889 -9.481 1.00 0.00 1 H +ATOM 372 HG3 GLU A 101 2.631 -5.433 -7.952 1.00 0.00 1 H +ATOM 373 N LEU A 102 2.356 -10.014 -8.984 1.00 10.24 1 N +ATOM 374 CA LEU A 102 2.287 -11.355 -9.498 1.00 11.54 1 C +ATOM 375 C LEU A 102 0.851 -11.849 -9.409 1.00 11.55 1 C +ATOM 376 O LEU A 102 0.330 -12.489 -10.339 1.00 10.41 1 O +ATOM 377 CB LEU A 102 3.263 -12.325 -8.774 1.00 11.60 1 C +ATOM 378 CG LEU A 102 3.064 -13.735 -9.267 1.00 13.14 1 C +ATOM 379 CD1 LEU A 102 3.536 -13.814 -10.794 1.00 13.73 1 C +ATOM 380 CD2 LEU A 102 3.847 -14.572 -8.302 1.00 14.68 1 C +ATOM 381 H LEU A 102 2.902 -9.736 -8.146 1.00 0.00 1 H +ATOM 382 HA LEU A 102 2.559 -11.354 -10.462 1.00 0.00 1 H +ATOM 383 HB2 LEU A 102 4.167 -12.041 -8.994 1.00 0.00 1 H +ATOM 384 HB3 LEU A 102 3.053 -12.291 -7.826 1.00 0.00 1 H +ATOM 385 HG LEU A 102 2.111 -13.986 -9.244 1.00 0.00 1 H +ATOM 386 HD11 LEU A 102 4.491 -13.563 -10.821 1.00 0.00 1 H +ATOM 387 HD12 LEU A 102 3.398 -14.744 -11.098 1.00 0.00 1 H +ATOM 388 HD13 LEU A 102 2.980 -13.179 -11.308 1.00 0.00 1 H +ATOM 389 HD21 LEU A 102 3.493 -14.449 -7.370 1.00 0.00 1 H +ATOM 390 HD22 LEU A 102 3.776 -15.543 -8.549 1.00 0.00 1 H +ATOM 391 HD23 LEU A 102 4.815 -14.304 -8.318 1.00 0.00 1 H +ATOM 392 N GLY A 103 0.186 -11.500 -8.315 1.00 8.83 1 N +ATOM 393 CA GLY A 103 -1.220 -11.895 -8.140 1.00 10.48 1 C +ATOM 394 C GLY A 103 -2.072 -11.351 -9.285 1.00 9.12 1 C +ATOM 395 O GLY A 103 -2.845 -12.132 -9.878 1.00 10.72 1 O +ATOM 396 H GLY A 103 0.714 -10.951 -7.625 1.00 0.00 1 H +ATOM 397 HA2 GLY A 103 -1.283 -12.895 -8.123 1.00 0.00 1 H +ATOM 398 HA3 GLY A 103 -1.560 -11.532 -7.269 1.00 0.00 1 H +ATOM 399 N ARG A 104 -1.932 -10.063 -9.573 1.00 11.01 1 N +ATOM 400 CA ARG A 104 -2.707 -9.427 -10.664 1.00 10.94 1 C +ATOM 401 C ARG A 104 -2.428 -10.097 -11.997 1.00 10.75 1 C +ATOM 402 O ARG A 104 -3.386 -10.422 -12.780 1.00 12.25 1 O +ATOM 403 CB ARG A 104 -2.456 -7.914 -10.780 1.00 13.71 1 C +ATOM 404 CG ARG A 104 -2.931 -7.137 -9.561 1.00 15.64 1 C +ATOM 405 CD ARG A 104 -2.354 -5.670 -9.620 1.00 20.62 1 C +ATOM 406 NE ARG A 104 -2.408 -5.133 -8.241 1.00 27.47 1 N +ATOM 407 CZ ARG A 104 -1.516 -4.335 -7.696 1.00 30.27 1 C +ATOM 408 NH1 ARG A 104 -0.448 -3.951 -8.388 1.00 29.18 1 N +ATOM 409 NH2 ARG A 104 -1.700 -3.916 -6.435 1.00 31.30 1 N +ATOM 410 H ARG A 104 -1.254 -9.546 -8.990 1.00 0.00 1 H +ATOM 411 HA ARG A 104 -3.685 -9.518 -10.447 1.00 0.00 1 H +ATOM 412 HB2 ARG A 104 -1.481 -7.770 -10.880 1.00 0.00 1 H +ATOM 413 HB3 ARG A 104 -2.947 -7.580 -11.572 1.00 0.00 1 H +ATOM 414 HG2 ARG A 104 -3.910 -7.059 -9.562 1.00 0.00 1 H +ATOM 415 HG3 ARG A 104 -2.587 -7.545 -8.737 1.00 0.00 1 H +ATOM 416 HD2 ARG A 104 -1.435 -5.735 -9.916 1.00 0.00 1 H +ATOM 417 HD3 ARG A 104 -2.936 -5.157 -10.200 1.00 0.00 1 H +ATOM 418 HE ARG A 104 -3.206 -5.412 -7.679 1.00 0.00 1 H +ATOM 419 HH11 ARG A 104 -0.315 -4.242 -9.331 1.00 0.00 1 H +ATOM 420 HH12 ARG A 104 0.237 -3.355 -7.952 1.00 0.00 1 H +ATOM 421 HH21 ARG A 104 -2.515 -4.195 -5.933 1.00 0.00 1 H +ATOM 422 HH22 ARG A 104 -1.020 -3.325 -6.006 1.00 0.00 1 H +ATOM 423 N HID A 105 -1.152 -10.362 -12.274 1.00 9.39 1 N +ATOM 424 CA HID A 105 -0.863 -11.061 -13.538 1.00 9.22 1 C +ATOM 425 C HID A 105 -1.458 -12.468 -13.598 1.00 9.47 1 C +ATOM 426 O HID A 105 -1.987 -12.874 -14.660 1.00 10.91 1 O +ATOM 427 CB HID A 105 0.618 -11.229 -13.765 1.00 10.77 1 C +ATOM 428 CG HID A 105 1.395 -9.977 -14.018 1.00 11.30 1 C +ATOM 429 H HID A 105 -0.463 -10.069 -11.603 1.00 0.00 1 H +ATOM 430 HA HID A 105 -1.261 -10.516 -14.295 1.00 0.00 1 H +ATOM 431 HB2 HID A 105 1.031 -11.692 -12.956 1.00 0.00 1 H +ATOM 432 HB3 HID A 105 0.767 -11.851 -14.559 1.00 0.00 1 H +ATOM 433 ND1 HID A 105 1.115 -9.064 -15.040 1.00 0.00 1 N +ATOM 434 CD2 HID A 105 2.530 -9.539 -13.415 1.00 0.00 1 C +ATOM 435 CE1 HID A 105 2.046 -8.128 -15.042 1.00 0.00 1 C +ATOM 436 NE2 HID A 105 2.915 -8.390 -14.071 1.00 0.00 1 N +ATOM 437 HD1 HID A 105 0.338 -9.123 -15.656 1.00 0.00 1 H +ATOM 438 HD2 HID A 105 2.996 -9.964 -12.648 1.00 0.00 1 H +ATOM 439 HE1 HID A 105 2.095 -7.353 -15.666 1.00 0.00 1 H +ATOM 440 N SER A 106 -1.424 -13.168 -12.472 1.00 10.37 1 N +ATOM 441 CA SER A 106 -1.784 -14.540 -12.428 1.00 9.92 1 C +ATOM 442 C SER A 106 -3.337 -14.704 -12.554 1.00 9.91 1 C +ATOM 443 O SER A 106 -3.824 -15.555 -13.281 1.00 10.55 1 O +ATOM 444 CB SER A 106 -1.272 -15.114 -11.117 1.00 10.28 1 C +ATOM 445 OG SER A 106 0.143 -15.161 -11.166 1.00 10.13 1 O +ATOM 446 H SER A 106 -1.111 -12.614 -11.639 1.00 0.00 1 H +ATOM 447 HA SER A 106 -1.387 -15.022 -13.215 1.00 0.00 1 H +ATOM 448 HB2 SER A 106 -1.550 -14.526 -10.375 1.00 0.00 1 H +ATOM 449 HB3 SER A 106 -1.622 -16.030 -11.006 1.00 0.00 1 H +ATOM 450 HG SER A 106 0.516 -14.273 -10.899 1.00 0.00 1 H +ATOM 451 N TRP A 107 -4.102 -13.879 -11.813 1.00 9.98 1 N +ATOM 452 CA TRP A 107 -5.535 -13.912 -11.974 1.00 9.71 1 C +ATOM 453 C TRP A 107 -5.904 -13.580 -13.423 1.00 9.05 1 C +ATOM 454 O TRP A 107 -6.756 -14.215 -14.042 1.00 10.87 1 O +ATOM 455 CB TRP A 107 -6.252 -12.952 -10.983 1.00 10.06 1 C +ATOM 456 CG TRP A 107 -6.175 -13.394 -9.561 1.00 10.36 1 C +ATOM 457 CD1 TRP A 107 -5.568 -12.688 -8.564 1.00 11.28 1 C +ATOM 458 CD2 TRP A 107 -6.671 -14.591 -8.959 1.00 11.38 1 C +ATOM 459 NE1 TRP A 107 -5.725 -13.344 -7.326 1.00 10.95 1 N +ATOM 460 CE2 TRP A 107 -6.346 -14.537 -7.574 1.00 12.17 1 C +ATOM 461 CE3 TRP A 107 -7.347 -15.725 -9.435 1.00 14.11 1 C +ATOM 462 CZ2 TRP A 107 -6.691 -15.587 -6.679 1.00 12.22 1 C +ATOM 463 CZ3 TRP A 107 -7.677 -16.762 -8.548 1.00 9.12 1 C +ATOM 464 CH2 TRP A 107 -7.337 -16.680 -7.189 1.00 12.67 1 C +ATOM 465 H TRP A 107 -3.590 -13.271 -11.170 1.00 0.00 1 H +ATOM 466 HA TRP A 107 -5.852 -14.847 -11.795 1.00 0.00 1 H +ATOM 467 HB2 TRP A 107 -5.822 -12.062 -11.050 1.00 0.00 1 H +ATOM 468 HB3 TRP A 107 -7.209 -12.904 -11.237 1.00 0.00 1 H +ATOM 469 HD1 TRP A 107 -5.078 -11.829 -8.672 1.00 0.00 1 H +ATOM 470 HE1 TRP A 107 -5.435 -12.992 -6.456 1.00 0.00 1 H +ATOM 471 HE3 TRP A 107 -7.599 -15.805 -10.399 1.00 0.00 1 H +ATOM 472 HZ2 TRP A 107 -6.454 -15.501 -5.708 1.00 0.00 1 H +ATOM 473 HZ3 TRP A 107 -8.155 -17.556 -8.897 1.00 0.00 1 H +ATOM 474 HH2 TRP A 107 -7.578 -17.444 -6.589 1.00 0.00 1 H +ATOM 475 N ALA A 108 -5.182 -12.633 -14.042 1.00 8.98 1 N +ATOM 476 CA ALA A 108 -5.532 -12.310 -15.419 1.00 10.30 1 C +ATOM 477 C ALA A 108 -5.290 -13.561 -16.306 1.00 10.26 1 C +ATOM 478 O ALA A 108 -6.091 -13.876 -17.220 1.00 9.30 1 O +ATOM 479 CB ALA A 108 -4.716 -11.151 -15.960 1.00 10.58 1 C +ATOM 480 H ALA A 108 -4.441 -12.208 -13.506 1.00 0.00 1 H +ATOM 481 HA ALA A 108 -6.500 -12.080 -15.470 1.00 0.00 1 H +ATOM 482 HB1 ALA A 108 -5.248 -10.658 -16.649 1.00 0.00 1 H +ATOM 483 HB2 ALA A 108 -4.483 -10.527 -15.214 1.00 0.00 1 H +ATOM 484 HB3 ALA A 108 -3.875 -11.497 -16.377 1.00 0.00 1 H +ATOM 485 N VAL A 109 -4.115 -14.208 -16.124 1.00 9.43 1 N +ATOM 486 CA VAL A 109 -3.800 -15.412 -16.929 1.00 10.71 1 C +ATOM 487 C VAL A 109 -4.893 -16.459 -16.675 1.00 9.88 1 C +ATOM 488 O VAL A 109 -5.486 -16.999 -17.623 1.00 10.81 1 O +ATOM 489 CB VAL A 109 -2.405 -15.903 -16.646 1.00 12.07 1 C +ATOM 490 CG1 VAL A 109 -2.204 -17.355 -17.178 1.00 12.56 1 C +ATOM 491 CG2 VAL A 109 -1.414 -14.943 -17.313 1.00 14.05 1 C +ATOM 492 H VAL A 109 -3.498 -13.811 -15.418 1.00 0.00 1 H +ATOM 493 HA VAL A 109 -3.834 -15.156 -17.888 1.00 0.00 1 H +ATOM 494 HB VAL A 109 -2.272 -15.960 -15.659 1.00 0.00 1 H +ATOM 495 HG11 VAL A 109 -2.956 -17.574 -17.790 1.00 0.00 1 H +ATOM 496 HG12 VAL A 109 -1.338 -17.396 -17.665 1.00 0.00 1 H +ATOM 497 HG13 VAL A 109 -2.196 -17.977 -16.403 1.00 0.00 1 H +ATOM 498 HG21 VAL A 109 -0.880 -15.446 -17.989 1.00 0.00 1 H +ATOM 499 HG22 VAL A 109 -1.923 -14.209 -17.759 1.00 0.00 1 H +ATOM 500 HG23 VAL A 109 -0.810 -14.564 -16.615 1.00 0.00 1 H +ATOM 501 N LEU A 110 -5.190 -16.773 -15.419 1.00 10.74 1 N +ATOM 502 CA LEU A 110 -6.163 -17.853 -15.136 1.00 9.99 1 C +ATOM 503 C LEU A 110 -7.570 -17.557 -15.617 1.00 8.61 1 C +ATOM 504 O LEU A 110 -8.162 -18.378 -16.260 1.00 10.64 1 O +ATOM 505 CB LEU A 110 -6.179 -18.221 -13.623 1.00 10.53 1 C +ATOM 506 CG LEU A 110 -4.838 -18.556 -13.041 1.00 9.49 1 C +ATOM 507 CD1 LEU A 110 -5.033 -18.733 -11.499 1.00 18.89 1 C +ATOM 508 CD2 LEU A 110 -4.443 -19.902 -13.560 1.00 13.07 1 C +ATOM 509 H LEU A 110 -4.714 -16.233 -14.692 1.00 0.00 1 H +ATOM 510 HA LEU A 110 -5.830 -18.696 -15.598 1.00 0.00 1 H +ATOM 511 HB2 LEU A 110 -6.547 -17.436 -13.142 1.00 0.00 1 H +ATOM 512 HB3 LEU A 110 -6.773 -19.007 -13.526 1.00 0.00 1 H +ATOM 513 HG LEU A 110 -4.202 -17.818 -13.185 1.00 0.00 1 H +ATOM 514 HD11 LEU A 110 -5.682 -19.470 -11.348 1.00 0.00 1 H +ATOM 515 HD12 LEU A 110 -4.153 -18.956 -11.096 1.00 0.00 1 H +ATOM 516 HD13 LEU A 110 -5.381 -17.880 -11.127 1.00 0.00 1 H +ATOM 517 HD21 LEU A 110 -4.388 -19.885 -14.564 1.00 0.00 1 H +ATOM 518 HD22 LEU A 110 -3.545 -20.167 -13.193 1.00 0.00 1 H +ATOM 519 HD23 LEU A 110 -5.120 -20.593 -13.286 1.00 0.00 1 H +ATOM 520 N HID A 111 -8.062 -16.342 -15.391 1.00 8.85 1 N +ATOM 521 CA HID A 111 -9.423 -15.974 -15.821 1.00 10.24 1 C +ATOM 522 C HID A 111 -9.519 -15.918 -17.341 1.00 10.13 1 C +ATOM 523 O HID A 111 -10.552 -16.231 -17.887 1.00 11.87 1 O +ATOM 524 CB HID A 111 -9.918 -14.652 -15.185 1.00 9.03 1 C +ATOM 525 CG HID A 111 -9.975 -14.633 -13.700 1.00 9.21 1 C +ATOM 526 H HID A 111 -7.427 -15.691 -14.900 1.00 0.00 1 H +ATOM 527 HA HID A 111 -10.057 -16.679 -15.487 1.00 0.00 1 H +ATOM 528 HB2 HID A 111 -9.308 -13.904 -15.496 1.00 0.00 1 H +ATOM 529 HB3 HID A 111 -10.844 -14.456 -15.548 1.00 0.00 1 H +ATOM 530 ND1 HID A 111 -10.812 -15.462 -12.972 1.00 0.00 1 N +ATOM 531 CD2 HID A 111 -9.279 -13.887 -12.800 1.00 0.00 1 C +ATOM 532 CE1 HID A 111 -10.655 -15.183 -11.680 1.00 0.00 1 C +ATOM 533 NE2 HID A 111 -9.722 -14.268 -11.546 1.00 0.00 1 N +ATOM 534 HD1 HID A 111 -11.422 -16.144 -13.349 1.00 0.00 1 H +ATOM 535 HD2 HID A 111 -8.592 -13.204 -12.999 1.00 0.00 1 H +ATOM 536 HE1 HID A 111 -11.171 -15.607 -10.935 1.00 0.00 1 H +ATOM 537 N THR A 112 -8.420 -15.474 -18.003 1.00 9.97 1 N +ATOM 538 CA THR A 112 -8.419 -15.416 -19.484 1.00 10.43 1 C +ATOM 539 C THR A 112 -8.387 -16.839 -20.073 1.00 11.57 1 C +ATOM 540 O THR A 112 -9.161 -17.107 -21.050 1.00 12.57 1 O +ATOM 541 CB THR A 112 -7.300 -14.452 -19.995 1.00 11.53 1 C +ATOM 542 OG1 THR A 112 -7.470 -13.154 -19.429 1.00 10.59 1 O +ATOM 543 CG2 THR A 112 -7.421 -14.335 -21.522 1.00 12.54 1 C +ATOM 544 H THR A 112 -7.635 -15.198 -17.415 1.00 0.00 1 H +ATOM 545 HA THR A 112 -9.264 -14.972 -19.781 1.00 0.00 1 H +ATOM 546 HB THR A 112 -6.398 -14.824 -19.693 1.00 0.00 1 H +ATOM 547 HG21 THR A 112 -6.679 -14.848 -21.955 1.00 0.00 1 H +ATOM 548 HG22 THR A 112 -8.301 -14.708 -21.816 1.00 0.00 1 H +ATOM 549 HG23 THR A 112 -7.361 -13.373 -21.788 1.00 0.00 1 H +ATOM 550 HG1 THR A 112 -7.008 -13.095 -18.537 1.00 0.00 1 H +ATOM 551 N LEU A 113 -7.532 -17.720 -19.572 1.00 10.78 1 N +ATOM 552 CA LEU A 113 -7.549 -19.139 -19.981 1.00 12.36 1 C +ATOM 553 C LEU A 113 -8.934 -19.766 -19.773 1.00 11.37 1 C +ATOM 554 O LEU A 113 -9.473 -20.403 -20.680 1.00 12.75 1 O +ATOM 555 CB LEU A 113 -6.434 -19.901 -19.338 1.00 13.82 1 C +ATOM 556 CG LEU A 113 -5.105 -19.990 -20.100 1.00 14.44 1 C +ATOM 557 CD1 LEU A 113 -4.521 -18.574 -20.344 1.00 15.89 1 C +ATOM 558 CD2 LEU A 113 -4.165 -21.045 -19.423 1.00 16.30 1 C +ATOM 559 H LEU A 113 -6.860 -17.342 -18.880 1.00 0.00 1 H +ATOM 560 HA LEU A 113 -7.322 -19.188 -20.959 1.00 0.00 1 H +ATOM 561 HB2 LEU A 113 -6.226 -19.478 -18.450 1.00 0.00 1 H +ATOM 562 HB3 LEU A 113 -6.738 -20.845 -19.182 1.00 0.00 1 H +ATOM 563 HG LEU A 113 -5.259 -20.429 -20.981 1.00 0.00 1 H +ATOM 564 HD11 LEU A 113 -4.367 -18.136 -19.464 1.00 0.00 1 H +ATOM 565 HD12 LEU A 113 -3.662 -18.663 -20.839 1.00 0.00 1 H +ATOM 566 HD13 LEU A 113 -5.173 -18.047 -20.881 1.00 0.00 1 H +ATOM 567 HD21 LEU A 113 -4.622 -21.927 -19.441 1.00 0.00 1 H +ATOM 568 HD22 LEU A 113 -3.315 -21.081 -19.936 1.00 0.00 1 H +ATOM 569 HD23 LEU A 113 -3.996 -20.758 -18.487 1.00 0.00 1 H +ATOM 570 N ALA A 114 -9.583 -19.550 -18.650 1.00 11.31 1 N +ATOM 571 CA ALA A 114 -10.908 -20.071 -18.436 1.00 10.26 1 C +ATOM 572 C ALA A 114 -11.930 -19.465 -19.380 1.00 10.52 1 C +ATOM 573 O ALA A 114 -12.792 -20.172 -19.913 1.00 12.31 1 O +ATOM 574 CB ALA A 114 -11.315 -19.778 -16.979 1.00 10.97 1 C +ATOM 575 H ALA A 114 -9.065 -18.982 -17.946 1.00 0.00 1 H +ATOM 576 HA ALA A 114 -10.896 -21.077 -18.582 1.00 0.00 1 H +ATOM 577 HB1 ALA A 114 -12.225 -19.372 -16.971 1.00 0.00 1 H +ATOM 578 HB2 ALA A 114 -11.319 -20.632 -16.465 1.00 0.00 1 H +ATOM 579 HB3 ALA A 114 -10.658 -19.144 -16.579 1.00 0.00 1 H +ATOM 580 N ALA A 115 -11.770 -18.184 -19.709 1.00 10.24 1 N +ATOM 581 CA ALA A 115 -12.791 -17.486 -20.549 1.00 10.70 1 C +ATOM 582 C ALA A 115 -12.975 -18.039 -21.936 1.00 10.42 1 C +ATOM 583 O ALA A 115 -14.048 -17.875 -22.557 1.00 11.95 1 O +ATOM 584 CB ALA A 115 -12.554 -15.931 -20.664 1.00 10.83 1 C +ATOM 585 H ALA A 115 -10.926 -17.727 -19.357 1.00 0.00 1 H +ATOM 586 HA ALA A 115 -13.681 -17.535 -20.044 1.00 0.00 1 H +ATOM 587 HB1 ALA A 115 -13.276 -15.552 -21.227 1.00 0.00 1 H +ATOM 588 HB2 ALA A 115 -12.581 -15.548 -19.750 1.00 0.00 1 H +ATOM 589 HB3 ALA A 115 -11.667 -15.786 -21.082 1.00 0.00 1 H +ATOM 590 N TYR A 116 -11.902 -18.621 -22.438 1.00 12.36 1 N +ATOM 591 CA TYR A 116 -11.884 -19.127 -23.813 1.00 12.51 1 C +ATOM 592 C TYR A 116 -11.886 -20.692 -23.831 1.00 12.03 1 C +ATOM 593 O TYR A 116 -11.820 -21.288 -24.910 1.00 15.73 1 O +ATOM 594 CB TYR A 116 -10.653 -18.627 -24.566 1.00 13.17 1 C +ATOM 595 CG TYR A 116 -10.749 -17.145 -24.877 1.00 12.48 1 C +ATOM 596 CD1 TYR A 116 -11.473 -16.668 -26.006 1.00 18.74 1 C +ATOM 597 CD2 TYR A 116 -10.202 -16.201 -24.004 1.00 13.54 1 C +ATOM 598 CE1 TYR A 116 -11.536 -15.232 -26.240 1.00 18.99 1 C +ATOM 599 CE2 TYR A 116 -10.269 -14.857 -24.203 1.00 16.12 1 C +ATOM 600 CZ TYR A 116 -10.922 -14.356 -25.289 1.00 16.15 1 C +ATOM 601 OH TYR A 116 -10.935 -12.938 -25.369 1.00 22.39 1 O +ATOM 602 H TYR A 116 -11.092 -18.690 -21.797 1.00 0.00 1 H +ATOM 603 HA TYR A 116 -12.717 -18.824 -24.280 1.00 0.00 1 H +ATOM 604 HB2 TYR A 116 -9.857 -18.774 -24.001 1.00 0.00 1 H +ATOM 605 HB3 TYR A 116 -10.586 -19.118 -25.421 1.00 0.00 1 H +ATOM 606 HD1 TYR A 116 -11.920 -17.271 -26.617 1.00 0.00 1 H +ATOM 607 HD2 TYR A 116 -9.728 -16.554 -23.171 1.00 0.00 1 H +ATOM 608 HE1 TYR A 116 -11.990 -14.885 -27.030 1.00 0.00 1 H +ATOM 609 HE2 TYR A 116 -9.833 -14.225 -23.544 1.00 0.00 1 H +ATOM 610 HH TYR A 116 -11.647 -12.604 -24.765 1.00 0.00 1 H +ATOM 611 N TYR A 117 -11.958 -21.341 -22.669 1.00 10.04 1 N +ATOM 612 CA TYR A 117 -12.030 -22.762 -22.571 1.00 9.22 1 C +ATOM 613 C TYR A 117 -13.333 -23.245 -23.300 1.00 8.49 1 C +ATOM 614 O TYR A 117 -14.344 -22.488 -23.390 1.00 10.20 1 O +ATOM 615 CB TYR A 117 -12.018 -23.051 -21.070 1.00 11.89 1 C +ATOM 616 CG TYR A 117 -12.042 -24.479 -20.638 1.00 8.77 1 C +ATOM 617 CD1 TYR A 117 -10.916 -25.272 -20.747 1.00 8.89 1 C +ATOM 618 CD2 TYR A 117 -13.175 -25.026 -20.107 1.00 11.91 1 C +ATOM 619 CE1 TYR A 117 -10.925 -26.628 -20.336 1.00 9.37 1 C +ATOM 620 CE2 TYR A 117 -13.209 -26.397 -19.653 1.00 9.13 1 C +ATOM 621 CZ TYR A 117 -12.071 -27.200 -19.759 1.00 13.34 1 C +ATOM 622 OH TYR A 117 -12.044 -28.550 -19.285 1.00 11.70 1 O +ATOM 623 H TYR A 117 -11.956 -20.698 -21.833 1.00 0.00 1 H +ATOM 624 HA TYR A 117 -11.264 -23.178 -23.054 1.00 0.00 1 H +ATOM 625 HB2 TYR A 117 -11.188 -22.613 -20.680 1.00 0.00 1 H +ATOM 626 HB3 TYR A 117 -12.821 -22.581 -20.661 1.00 0.00 1 H +ATOM 627 HD1 TYR A 117 -10.067 -24.898 -21.123 1.00 0.00 1 H +ATOM 628 HD2 TYR A 117 -14.015 -24.497 -20.015 1.00 0.00 1 H +ATOM 629 HE1 TYR A 117 -10.099 -27.183 -20.459 1.00 0.00 1 H +ATOM 630 HE2 TYR A 117 -14.052 -26.751 -19.268 1.00 0.00 1 H +ATOM 631 HH TYR A 117 -12.851 -28.689 -18.729 1.00 0.00 1 H +ATOM 632 N PRO A 118 -13.260 -24.540 -23.770 1.00 11.03 1 N +ATOM 633 CA PRO A 118 -14.436 -24.997 -24.590 1.00 11.16 1 C +ATOM 634 C PRO A 118 -15.706 -25.021 -23.811 1.00 11.65 1 C +ATOM 635 O PRO A 118 -15.677 -25.281 -22.581 1.00 11.36 1 O +ATOM 636 CB PRO A 118 -14.031 -26.411 -25.069 1.00 12.23 1 C +ATOM 637 CG PRO A 118 -12.484 -26.380 -25.115 1.00 10.57 1 C +ATOM 638 CD PRO A 118 -12.134 -25.518 -23.800 1.00 12.80 1 C +ATOM 639 HA PRO A 118 -14.506 -24.414 -25.417 1.00 0.00 1 H +ATOM 640 HB2 PRO A 118 -14.335 -27.107 -24.426 1.00 0.00 1 H +ATOM 641 HB3 PRO A 118 -14.392 -26.599 -25.977 1.00 0.00 1 H +ATOM 642 HG2 PRO A 118 -12.115 -27.274 -25.017 1.00 0.00 1 H +ATOM 643 HG3 PRO A 118 -12.169 -25.903 -25.901 1.00 0.00 1 H +ATOM 644 HD2 PRO A 118 -12.145 -26.108 -23.019 1.00 0.00 1 H +ATOM 645 HD3 PRO A 118 -11.269 -25.074 -23.929 1.00 0.00 1 H +ATOM 646 N ASP A 119 -16.811 -24.753 -24.473 1.00 12.61 1 N +ATOM 647 CA ASP A 119 -18.132 -25.066 -23.861 1.00 13.31 1 C +ATOM 648 C ASP A 119 -18.397 -26.558 -23.679 1.00 13.46 1 C +ATOM 649 O ASP A 119 -19.036 -26.978 -22.687 1.00 14.26 1 O +ATOM 650 CB ASP A 119 -19.241 -24.378 -24.616 1.00 14.29 1 C +ATOM 651 CG ASP A 119 -19.118 -22.875 -24.490 1.00 15.38 1 C +ATOM 652 OD1 ASP A 119 -19.350 -22.345 -23.410 1.00 20.71 1 O +ATOM 653 OD2 ASP A 119 -18.687 -22.191 -25.430 1.00 24.56 1 O +ATOM 654 H ASP A 119 -16.707 -24.333 -25.398 1.00 0.00 1 H +ATOM 655 HA ASP A 119 -18.125 -24.645 -22.937 1.00 0.00 1 H +ATOM 656 HB2 ASP A 119 -19.172 -24.621 -25.570 1.00 0.00 1 H +ATOM 657 HB3 ASP A 119 -20.106 -24.657 -24.232 1.00 0.00 1 H +ATOM 658 N LEU A 120 -17.840 -27.382 -24.562 1.00 12.73 1 N +ATOM 659 CA LEU A 120 -17.938 -28.819 -24.498 1.00 12.98 1 C +ATOM 660 C LEU A 120 -16.544 -29.438 -24.631 1.00 13.00 1 C +ATOM 661 O LEU A 120 -16.199 -30.119 -25.649 1.00 13.13 1 O +ATOM 662 CB LEU A 120 -18.840 -29.310 -25.648 1.00 14.54 1 C +ATOM 663 CG LEU A 120 -20.278 -28.912 -25.565 1.00 16.20 1 C +ATOM 664 CD1 LEU A 120 -21.073 -29.366 -26.874 1.00 17.18 1 C +ATOM 665 CD2 LEU A 120 -20.993 -29.416 -24.321 1.00 18.57 1 C +ATOM 666 H LEU A 120 -17.311 -26.878 -25.327 1.00 0.00 1 H +ATOM 667 HA LEU A 120 -18.312 -29.086 -23.607 1.00 0.00 1 H +ATOM 668 HB2 LEU A 120 -18.459 -28.943 -26.494 1.00 0.00 1 H +ATOM 669 HB3 LEU A 120 -18.787 -30.305 -25.655 1.00 0.00 1 H +ATOM 670 HG LEU A 120 -20.373 -27.921 -25.498 1.00 0.00 1 H +ATOM 671 HD11 LEU A 120 -21.002 -30.350 -26.938 1.00 0.00 1 H +ATOM 672 HD12 LEU A 120 -22.012 -29.079 -26.765 1.00 0.00 1 H +ATOM 673 HD13 LEU A 120 -20.648 -28.922 -27.648 1.00 0.00 1 H +ATOM 674 HD21 LEU A 120 -20.541 -29.054 -23.505 1.00 0.00 1 H +ATOM 675 HD22 LEU A 120 -21.946 -29.111 -24.336 1.00 0.00 1 H +ATOM 676 HD23 LEU A 120 -20.964 -30.416 -24.300 1.00 0.00 1 H +ATOM 677 N PRO A 121 -15.736 -29.292 -23.564 1.00 11.97 1 N +ATOM 678 CA PRO A 121 -14.423 -29.801 -23.664 1.00 12.46 1 C +ATOM 679 C PRO A 121 -14.423 -31.343 -23.771 1.00 11.26 1 C +ATOM 680 O PRO A 121 -15.283 -31.998 -23.140 1.00 12.91 1 O +ATOM 681 CB PRO A 121 -13.815 -29.440 -22.294 1.00 14.77 1 C +ATOM 682 CG PRO A 121 -14.987 -29.317 -21.416 1.00 13.29 1 C +ATOM 683 CD PRO A 121 -16.024 -28.721 -22.233 1.00 13.23 1 C +ATOM 684 HA PRO A 121 -13.916 -29.412 -24.450 1.00 0.00 1 H +ATOM 685 HB2 PRO A 121 -13.197 -30.167 -21.991 1.00 0.00 1 H +ATOM 686 HB3 PRO A 121 -13.306 -28.581 -22.360 1.00 0.00 1 H +ATOM 687 HG2 PRO A 121 -15.260 -30.230 -21.064 1.00 0.00 1 H +ATOM 688 HG3 PRO A 121 -14.763 -28.742 -20.610 1.00 0.00 1 H +ATOM 689 HD2 PRO A 121 -16.948 -28.982 -21.947 1.00 0.00 1 H +ATOM 690 HD3 PRO A 121 -15.965 -27.720 -22.275 1.00 0.00 1 H +ATOM 691 N THR A 122 -13.418 -31.900 -24.445 1.00 12.64 1 N +ATOM 692 CA THR A 122 -13.225 -33.369 -24.401 1.00 13.03 1 C +ATOM 693 C THR A 122 -12.863 -33.855 -22.956 1.00 14.49 1 C +ATOM 694 O THR A 122 -12.493 -33.040 -22.097 1.00 14.14 1 O +ATOM 695 CB THR A 122 -12.122 -33.796 -25.344 1.00 14.09 1 C +ATOM 696 OG1 THR A 122 -10.836 -33.256 -24.949 1.00 15.64 1 O +ATOM 697 CG2 THR A 122 -12.422 -33.301 -26.764 1.00 14.51 1 C +ATOM 698 H THR A 122 -12.818 -31.263 -24.971 1.00 0.00 1 H +ATOM 699 HA THR A 122 -14.085 -33.812 -24.663 1.00 0.00 1 H +ATOM 700 HB THR A 122 -12.036 -34.823 -25.333 1.00 0.00 1 H +ATOM 701 HG21 THR A 122 -13.405 -33.142 -26.862 1.00 0.00 1 H +ATOM 702 HG22 THR A 122 -11.928 -32.447 -26.932 1.00 0.00 1 H +ATOM 703 HG23 THR A 122 -12.129 -33.991 -27.427 1.00 0.00 1 H +ATOM 704 HG1 THR A 122 -10.791 -32.280 -25.176 1.00 0.00 1 H +ATOM 705 N PRO A 123 -13.014 -35.171 -22.690 1.00 15.78 1 N +ATOM 706 CA PRO A 123 -12.555 -35.658 -21.414 1.00 15.45 1 C +ATOM 707 C PRO A 123 -11.074 -35.364 -21.203 1.00 14.38 1 C +ATOM 708 O PRO A 123 -10.711 -34.962 -20.050 1.00 15.70 1 O +ATOM 709 CB PRO A 123 -12.883 -37.186 -21.474 1.00 15.52 1 C +ATOM 710 CG PRO A 123 -14.153 -37.217 -22.338 1.00 15.51 1 C +ATOM 711 CD PRO A 123 -13.902 -36.138 -23.397 1.00 17.04 1 C +ATOM 712 HA PRO A 123 -13.101 -35.272 -20.655 1.00 0.00 1 H +ATOM 713 HB2 PRO A 123 -12.153 -37.680 -21.916 1.00 0.00 1 H +ATOM 714 HB3 PRO A 123 -13.070 -37.536 -20.572 1.00 0.00 1 H +ATOM 715 HG2 PRO A 123 -14.255 -38.108 -22.758 1.00 0.00 1 H +ATOM 716 HG3 PRO A 123 -14.944 -36.993 -21.785 1.00 0.00 1 H +ATOM 717 HD2 PRO A 123 -13.441 -36.518 -24.191 1.00 0.00 1 H +ATOM 718 HD3 PRO A 123 -14.752 -35.698 -23.667 1.00 0.00 1 H +ATOM 719 N GLU A 124 -10.254 -35.428 -22.253 1.00 14.19 1 N +ATOM 720 CA GLU A 124 -8.801 -35.182 -22.075 1.00 15.15 1 C +ATOM 721 C GLU A 124 -8.613 -33.706 -21.683 1.00 14.84 1 C +ATOM 722 O GLU A 124 -7.801 -33.399 -20.763 1.00 13.35 1 O +ATOM 723 CB GLU A 124 -7.977 -35.507 -23.310 1.00 17.60 1 C +ATOM 724 CG GLU A 124 -6.496 -35.228 -23.127 1.00 20.56 1 C +ATOM 725 CD GLU A 124 -5.714 -35.535 -24.381 1.00 23.94 1 C +ATOM 726 OE1 GLU A 124 -6.328 -36.086 -25.312 1.00 33.82 1 O +ATOM 727 OE2 GLU A 124 -4.512 -35.198 -24.446 1.00 32.86 1 O +ATOM 728 H GLU A 124 -10.686 -35.650 -23.151 1.00 0.00 1 H +ATOM 729 HA GLU A 124 -8.452 -35.766 -21.355 1.00 0.00 1 H +ATOM 730 HB2 GLU A 124 -8.078 -36.465 -23.498 1.00 0.00 1 H +ATOM 731 HB3 GLU A 124 -8.297 -34.943 -24.046 1.00 0.00 1 H +ATOM 732 HG2 GLU A 124 -6.385 -34.276 -22.930 1.00 0.00 1 H +ATOM 733 HG3 GLU A 124 -6.158 -35.808 -22.414 1.00 0.00 1 H +ATOM 734 N GLN A 125 -9.382 -32.814 -22.306 1.00 12.48 1 N +ATOM 735 CA GLN A 125 -9.263 -31.397 -21.953 1.00 11.95 1 C +ATOM 736 C GLN A 125 -9.653 -31.130 -20.503 1.00 11.70 1 C +ATOM 737 O GLN A 125 -8.957 -30.352 -19.795 1.00 13.91 1 O +ATOM 738 CB GLN A 125 -10.056 -30.479 -22.892 1.00 13.15 1 C +ATOM 739 CG GLN A 125 -9.395 -30.460 -24.247 1.00 11.94 1 C +ATOM 740 CD GLN A 125 -10.203 -29.740 -25.260 1.00 14.97 1 C +ATOM 741 H GLN A 125 -10.022 -33.184 -23.008 1.00 0.00 1 H +ATOM 742 HA GLN A 125 -8.294 -31.132 -22.066 1.00 0.00 1 H +ATOM 743 HB2 GLN A 125 -10.967 -30.836 -22.987 1.00 0.00 1 H +ATOM 744 HB3 GLN A 125 -10.050 -29.567 -22.522 1.00 0.00 1 H +ATOM 745 HG2 GLN A 125 -8.501 -30.013 -24.158 1.00 0.00 1 H +ATOM 746 HG3 GLN A 125 -9.256 -31.408 -24.546 1.00 0.00 1 H +ATOM 747 OE1 GLN A 125 -11.400 -29.930 -25.369 1.00 0.00 1 O +ATOM 748 NE2 GLN A 125 -9.549 -28.831 -26.004 1.00 0.00 1 N +ATOM 749 HE21 GLN A 125 -10.032 -28.304 -26.732 1.00 0.00 1 H +ATOM 750 HE22 GLN A 125 -8.561 -28.679 -25.825 1.00 0.00 1 H +ATOM 751 N GLN A 126 -10.741 -31.749 -20.044 1.00 10.29 1 N +ATOM 752 CA GLN A 126 -11.207 -31.591 -18.680 1.00 13.43 1 C +ATOM 753 C GLN A 126 -10.149 -32.069 -17.713 1.00 13.02 1 C +ATOM 754 O GLN A 126 -9.898 -31.392 -16.697 1.00 14.40 1 O +ATOM 755 CB GLN A 126 -12.519 -32.339 -18.452 1.00 13.79 1 C +ATOM 756 CG GLN A 126 -13.660 -31.852 -19.338 1.00 12.68 1 C +ATOM 757 CD GLN A 126 -14.814 -32.837 -19.283 1.00 19.07 1 C +ATOM 758 H GLN A 126 -11.221 -32.351 -20.750 1.00 0.00 1 H +ATOM 759 HA GLN A 126 -11.360 -30.611 -18.514 1.00 0.00 1 H +ATOM 760 HB2 GLN A 126 -12.374 -33.310 -18.640 1.00 0.00 1 H +ATOM 761 HB3 GLN A 126 -12.797 -32.222 -17.498 1.00 0.00 1 H +ATOM 762 HG2 GLN A 126 -13.972 -30.977 -19.004 1.00 0.00 1 H +ATOM 763 HG3 GLN A 126 -13.337 -31.790 -20.269 1.00 0.00 1 H +ATOM 764 OE1 GLN A 126 -15.297 -33.177 -18.181 1.00 0.00 1 O +ATOM 765 NE2 GLN A 126 -15.368 -33.205 -20.462 1.00 0.00 1 N +ATOM 766 HE21 GLN A 126 -16.122 -33.861 -20.491 1.00 0.00 1 H +ATOM 767 HE22 GLN A 126 -14.991 -32.791 -21.312 1.00 0.00 1 H +ATOM 768 N GLN A 127 -9.540 -33.215 -18.006 1.00 12.44 1 N +ATOM 769 CA GLN A 127 -8.447 -33.802 -17.153 1.00 13.64 1 C +ATOM 770 C GLN A 127 -7.229 -32.858 -17.146 1.00 14.61 1 C +ATOM 771 O GLN A 127 -6.620 -32.553 -16.111 1.00 15.55 1 O +ATOM 772 CB GLN A 127 -8.055 -35.189 -17.653 1.00 15.46 1 C +ATOM 773 CG GLN A 127 -9.232 -36.158 -17.630 1.00 18.15 1 C +ATOM 774 CD GLN A 127 -9.070 -37.312 -18.620 1.00 16.09 1 C +ATOM 775 H GLN A 127 -9.871 -33.685 -18.871 1.00 0.00 1 H +ATOM 776 HA GLN A 127 -8.799 -33.861 -16.224 1.00 0.00 1 H +ATOM 777 HB2 GLN A 127 -7.733 -35.117 -18.590 1.00 0.00 1 H +ATOM 778 HB3 GLN A 127 -7.342 -35.556 -17.066 1.00 0.00 1 H +ATOM 779 HG2 GLN A 127 -9.315 -36.542 -16.712 1.00 0.00 1 H +ATOM 780 HG3 GLN A 127 -10.065 -35.658 -17.863 1.00 0.00 1 H +ATOM 781 OE1 GLN A 127 -7.995 -37.544 -19.149 1.00 0.00 1 O +ATOM 782 NE2 GLN A 127 -10.204 -38.011 -18.916 1.00 0.00 1 N +ATOM 783 HE21 GLN A 127 -10.167 -38.770 -19.568 1.00 0.00 1 H +ATOM 784 HE22 GLN A 127 -11.061 -37.735 -18.457 1.00 0.00 1 H +ATOM 785 N ASP A 128 -6.788 -32.461 -18.339 1.00 13.87 1 N +ATOM 786 CA ASP A 128 -5.673 -31.529 -18.528 1.00 13.54 1 C +ATOM 787 C ASP A 128 -5.853 -30.208 -17.781 1.00 12.06 1 C +ATOM 788 O ASP A 128 -4.900 -29.671 -17.217 1.00 12.83 1 O +ATOM 789 CB ASP A 128 -5.502 -31.216 -20.016 1.00 15.24 1 C +ATOM 790 CG ASP A 128 -4.767 -32.356 -20.769 1.00 15.92 1 C +ATOM 791 OD1 ASP A 128 -4.391 -33.362 -20.115 1.00 16.71 1 O +ATOM 792 OD2 ASP A 128 -4.622 -32.285 -22.042 1.00 17.66 1 O +ATOM 793 H ASP A 128 -7.315 -32.879 -19.148 1.00 0.00 1 H +ATOM 794 HA ASP A 128 -4.846 -31.975 -18.145 1.00 0.00 1 H +ATOM 795 HB2 ASP A 128 -6.396 -31.111 -20.421 1.00 0.00 1 H +ATOM 796 HB3 ASP A 128 -4.963 -30.395 -20.106 1.00 0.00 1 H +ATOM 797 N MSE A 129 -7.085 -29.656 -17.768 1.00 12.84 1 N +ATOM 798 CA MSE A 129 -7.266 -28.303 -17.186 1.00 11.19 1 C +ATOM 799 C MSE A 129 -7.190 -28.480 -15.673 1.00 12.75 1 C +ATOM 800 O MSE A 129 -6.656 -27.561 -14.998 1.00 14.41 1 O +ATOM 801 CB MSE A 129 -8.583 -27.610 -17.687 1.00 11.24 1 C +ATOM 802 CG MSE A 129 -8.867 -26.245 -17.002 1.00 14.95 1 C +ATOM 803 SE MSE A 129 -7.299 -25.023 -17.241 0.94 13.89 1 SE +ATOM 804 CE MSE A 129 -7.903 -24.357 -18.933 1.00 12.89 1 C +ATOM 805 H MSE A 129 -7.899 -30.112 -18.134 1.00 0.00 1 H +ATOM 806 HA MSE A 129 -6.201 -28.129 -17.318 1.00 0.00 1 H +ATOM 807 H10 MSE A 129 -8.472 -27.438 -18.750 1.00 0.00 1 H +ATOM 808 H11 MSE A 129 -9.380 -28.269 -17.360 1.00 0.00 1 H +ATOM 809 H12 MSE A 129 -9.710 -25.807 -17.486 1.00 0.00 1 H +ATOM 810 H13 MSE A 129 -8.887 -26.471 -15.955 1.00 0.00 1 H +ATOM 811 H14 MSE A 129 -7.912 -23.242 -18.953 1.00 0.00 1 H +ATOM 812 H15 MSE A 129 -7.245 -24.700 -19.766 1.00 0.00 1 H +ATOM 813 H16 MSE A 129 -8.938 -24.703 -19.162 1.00 0.00 1 H +ATOM 814 N ALA A 130 -7.767 -29.584 -15.152 1.00 11.84 1 N +ATOM 815 CA ALA A 130 -7.645 -29.837 -13.695 1.00 13.17 1 C +ATOM 816 C ALA A 130 -6.192 -30.040 -13.312 1.00 12.23 1 C +ATOM 817 O ALA A 130 -5.740 -29.553 -12.244 1.00 14.04 1 O +ATOM 818 CB ALA A 130 -8.534 -31.085 -13.275 1.00 12.51 1 C +ATOM 819 H ALA A 130 -8.258 -30.183 -15.802 1.00 0.00 1 H +ATOM 820 HA ALA A 130 -8.006 -29.037 -13.209 1.00 0.00 1 H +ATOM 821 HB1 ALA A 130 -9.462 -30.766 -13.154 1.00 0.00 1 H +ATOM 822 HB2 ALA A 130 -8.478 -31.753 -14.002 1.00 0.00 1 H +ATOM 823 HB3 ALA A 130 -8.167 -31.445 -12.430 1.00 0.00 1 H +ATOM 824 N GLN A 131 -5.441 -30.706 -14.180 1.00 13.94 1 N +ATOM 825 CA GLN A 131 -4.045 -30.951 -13.825 1.00 13.33 1 C +ATOM 826 C GLN A 131 -3.273 -29.600 -13.917 1.00 14.07 1 C +ATOM 827 O GLN A 131 -2.443 -29.265 -13.087 1.00 14.07 1 O +ATOM 828 CB GLN A 131 -3.457 -32.052 -14.703 1.00 14.98 1 C +ATOM 829 CG GLN A 131 -2.081 -32.570 -14.237 1.00 19.13 1 C +ATOM 830 CD GLN A 131 -2.116 -33.450 -12.980 1.00 25.25 1 C +ATOM 831 H GLN A 131 -5.885 -31.004 -15.038 1.00 0.00 1 H +ATOM 832 HA GLN A 131 -4.005 -31.245 -12.878 1.00 0.00 1 H +ATOM 833 HB2 GLN A 131 -4.084 -32.833 -14.715 1.00 0.00 1 H +ATOM 834 HB3 GLN A 131 -3.347 -31.704 -15.637 1.00 0.00 1 H +ATOM 835 HG2 GLN A 131 -1.676 -33.106 -14.985 1.00 0.00 1 H +ATOM 836 HG3 GLN A 131 -1.492 -31.778 -14.052 1.00 0.00 1 H +ATOM 837 OE1 GLN A 131 -1.057 -33.962 -12.546 1.00 0.00 1 O +ATOM 838 NE2 GLN A 131 -3.313 -33.655 -12.401 1.00 0.00 1 N +ATOM 839 HE21 GLN A 131 -3.399 -34.229 -11.590 1.00 0.00 1 H +ATOM 840 HE22 GLN A 131 -4.128 -33.204 -12.819 1.00 0.00 1 H +ATOM 841 N PHE A 132 -3.579 -28.784 -14.902 1.00 12.11 1 N +ATOM 842 CA PHE A 132 -2.968 -27.475 -15.017 1.00 11.05 1 C +ATOM 843 C PHE A 132 -3.136 -26.614 -13.770 1.00 12.23 1 C +ATOM 844 O PHE A 132 -2.132 -26.094 -13.283 1.00 12.92 1 O +ATOM 845 CB PHE A 132 -3.559 -26.772 -16.236 1.00 12.44 1 C +ATOM 846 CG PHE A 132 -3.059 -25.354 -16.371 1.00 9.29 1 C +ATOM 847 CD1 PHE A 132 -1.780 -25.129 -16.945 1.00 13.40 1 C +ATOM 848 CD2 PHE A 132 -3.769 -24.247 -15.876 1.00 11.98 1 C +ATOM 849 CE1 PHE A 132 -1.255 -23.816 -17.027 1.00 13.70 1 C +ATOM 850 CE2 PHE A 132 -3.268 -22.925 -16.011 1.00 14.71 1 C +ATOM 851 CZ PHE A 132 -2.012 -22.702 -16.609 1.00 15.65 1 C +ATOM 852 H PHE A 132 -4.282 -29.150 -15.577 1.00 0.00 1 H +ATOM 853 HA PHE A 132 -1.969 -27.621 -15.134 1.00 0.00 1 H +ATOM 854 HB2 PHE A 132 -3.284 -27.267 -17.037 1.00 0.00 1 H +ATOM 855 HB3 PHE A 132 -4.534 -26.740 -16.127 1.00 0.00 1 H +ATOM 856 HD1 PHE A 132 -1.255 -25.885 -17.289 1.00 0.00 1 H +ATOM 857 HD2 PHE A 132 -4.645 -24.386 -15.420 1.00 0.00 1 H +ATOM 858 HE1 PHE A 132 -0.325 -23.686 -17.390 1.00 0.00 1 H +ATOM 859 HE2 PHE A 132 -3.818 -22.154 -15.674 1.00 0.00 1 H +ATOM 860 HZ PHE A 132 -1.667 -21.790 -16.735 1.00 0.00 1 H +ATOM 861 N ILE A 133 -4.340 -26.611 -13.177 1.00 11.27 1 N +ATOM 862 CA ILE A 133 -4.599 -25.828 -11.973 1.00 11.78 1 C +ATOM 863 C ILE A 133 -3.833 -26.446 -10.766 1.00 11.10 1 C +ATOM 864 O ILE A 133 -3.235 -25.704 -9.922 1.00 12.69 1 O +ATOM 865 CB ILE A 133 -6.121 -25.792 -11.692 1.00 11.79 1 C +ATOM 866 CG1 ILE A 133 -6.837 -24.918 -12.741 1.00 12.18 1 C +ATOM 867 CG2 ILE A 133 -6.457 -25.245 -10.310 1.00 13.74 1 C +ATOM 868 CD1 ILE A 133 -6.458 -23.372 -12.837 1.00 14.08 1 C +ATOM 869 H ILE A 133 -5.051 -27.203 -13.644 1.00 0.00 1 H +ATOM 870 HA ILE A 133 -4.194 -24.928 -12.120 1.00 0.00 1 H +ATOM 871 HB ILE A 133 -6.469 -26.716 -11.776 1.00 0.00 1 H +ATOM 872 HG12 ILE A 133 -6.682 -25.312 -13.659 1.00 0.00 1 H +ATOM 873 HG13 ILE A 133 -7.834 -24.958 -12.573 1.00 0.00 1 H +ATOM 874 HG21 ILE A 133 -7.445 -25.279 -10.170 1.00 0.00 1 H +ATOM 875 HG22 ILE A 133 -6.002 -25.798 -9.614 1.00 0.00 1 H +ATOM 876 HG23 ILE A 133 -6.144 -24.300 -10.241 1.00 0.00 1 H +ATOM 877 HD11 ILE A 133 -5.496 -23.321 -13.049 1.00 0.00 1 H +ATOM 878 HD12 ILE A 133 -7.011 -22.981 -13.554 1.00 0.00 1 H +ATOM 879 HD13 ILE A 133 -6.660 -22.968 -11.960 1.00 0.00 1 H +ATOM 880 N HID A 134 -3.811 -27.774 -10.697 1.00 11.26 1 N +ATOM 881 CA HID A 134 -3.029 -28.470 -9.621 1.00 13.02 1 C +ATOM 882 C HID A 134 -1.554 -28.077 -9.765 1.00 12.45 1 C +ATOM 883 O HID A 134 -0.882 -27.685 -8.779 1.00 13.30 1 O +ATOM 884 CB HID A 134 -3.200 -29.999 -9.767 1.00 13.45 1 C +ATOM 885 CG HID A 134 -2.351 -30.825 -8.860 1.00 23.14 1 C +ATOM 886 H HID A 134 -4.349 -28.276 -11.408 1.00 0.00 1 H +ATOM 887 HA HID A 134 -3.363 -28.144 -8.747 1.00 0.00 1 H +ATOM 888 HB2 HID A 134 -4.171 -30.229 -9.597 1.00 0.00 1 H +ATOM 889 HB3 HID A 134 -2.989 -30.252 -10.724 1.00 0.00 1 H +ATOM 890 ND1 HID A 134 -2.429 -30.742 -7.482 1.00 0.00 1 N +ATOM 891 CD2 HID A 134 -1.485 -31.834 -9.137 1.00 0.00 1 C +ATOM 892 CE1 HID A 134 -1.625 -31.651 -6.947 1.00 0.00 1 C +ATOM 893 NE2 HID A 134 -1.033 -32.321 -7.927 1.00 0.00 1 N +ATOM 894 HD1 HID A 134 -2.999 -30.102 -6.975 1.00 0.00 1 H +ATOM 895 HD2 HID A 134 -1.224 -32.161 -10.037 1.00 0.00 1 H +ATOM 896 HE1 HID A 134 -1.487 -31.805 -5.974 1.00 0.00 1 H +ATOM 897 N LEU A 135 -1.000 -28.160 -10.957 1.00 12.07 1 N +ATOM 898 CA LEU A 135 0.435 -27.860 -11.122 1.00 12.11 1 C +ATOM 899 C LEU A 135 0.711 -26.387 -10.807 1.00 12.15 1 C +ATOM 900 O LEU A 135 1.771 -26.095 -10.144 1.00 13.19 1 O +ATOM 901 CB LEU A 135 0.960 -28.263 -12.493 1.00 11.36 1 C +ATOM 902 CG LEU A 135 0.913 -29.756 -12.715 1.00 11.90 1 C +ATOM 903 CD1 LEU A 135 1.045 -29.973 -14.250 1.00 16.81 1 C +ATOM 904 CD2 LEU A 135 2.034 -30.487 -11.958 1.00 16.53 1 C +ATOM 905 H LEU A 135 -1.614 -28.437 -11.729 1.00 0.00 1 H +ATOM 906 HA LEU A 135 0.952 -28.425 -10.477 1.00 0.00 1 H +ATOM 907 HB2 LEU A 135 0.391 -27.836 -13.174 1.00 0.00 1 H +ATOM 908 HB3 LEU A 135 1.897 -27.975 -12.557 1.00 0.00 1 H +ATOM 909 HG LEU A 135 0.049 -30.117 -12.423 1.00 0.00 1 H +ATOM 910 HD11 LEU A 135 1.911 -29.588 -14.552 1.00 0.00 1 H +ATOM 911 HD12 LEU A 135 1.018 -30.950 -14.436 1.00 0.00 1 H +ATOM 912 HD13 LEU A 135 0.287 -29.514 -14.702 1.00 0.00 1 H +ATOM 913 HD21 LEU A 135 1.937 -30.311 -10.980 1.00 0.00 1 H +ATOM 914 HD22 LEU A 135 1.962 -31.467 -12.134 1.00 0.00 1 H +ATOM 915 HD23 LEU A 135 2.918 -30.149 -12.277 1.00 0.00 1 H +ATOM 916 N PHE A 136 -0.204 -25.478 -11.150 1.00 11.40 1 N +ATOM 917 CA PHE A 136 -0.049 -24.058 -10.853 1.00 13.60 1 C +ATOM 918 C PHE A 136 0.049 -23.889 -9.336 1.00 15.11 1 C +ATOM 919 O PHE A 136 0.883 -23.137 -8.865 1.00 13.02 1 O +ATOM 920 CB PHE A 136 -1.231 -23.283 -11.373 1.00 13.35 1 C +ATOM 921 CG PHE A 136 -1.044 -21.806 -11.252 1.00 13.77 1 C +ATOM 922 CD1 PHE A 136 -0.182 -21.184 -12.151 1.00 16.21 1 C +ATOM 923 CD2 PHE A 136 -1.690 -21.049 -10.282 1.00 13.52 1 C +ATOM 924 CE1 PHE A 136 0.048 -19.795 -12.127 1.00 18.19 1 C +ATOM 925 CE2 PHE A 136 -1.468 -19.701 -10.241 1.00 13.91 1 C +ATOM 926 CZ PHE A 136 -0.600 -19.056 -11.166 1.00 14.03 1 C +ATOM 927 H PHE A 136 -1.034 -25.871 -11.646 1.00 0.00 1 H +ATOM 928 HA PHE A 136 0.828 -23.772 -11.230 1.00 0.00 1 H +ATOM 929 HB2 PHE A 136 -1.348 -23.498 -12.329 1.00 0.00 1 H +ATOM 930 HB3 PHE A 136 -2.025 -23.534 -10.843 1.00 0.00 1 H +ATOM 931 HD1 PHE A 136 0.294 -21.732 -12.841 1.00 0.00 1 H +ATOM 932 HD2 PHE A 136 -2.300 -21.488 -9.636 1.00 0.00 1 H +ATOM 933 HE1 PHE A 136 0.661 -19.386 -12.789 1.00 0.00 1 H +ATOM 934 HE2 PHE A 136 -1.929 -19.124 -9.532 1.00 0.00 1 H +ATOM 935 HZ PHE A 136 -0.475 -18.070 -11.103 1.00 0.00 1 H +ATOM 936 N SER A 137 -0.754 -24.663 -8.590 1.00 14.17 1 N +ATOM 937 CA SER A 137 -0.677 -24.623 -7.109 1.00 14.52 1 C +ATOM 938 C SER A 137 0.649 -25.150 -6.567 1.00 15.70 1 C +ATOM 939 O SER A 137 1.079 -24.696 -5.477 1.00 17.74 1 O +ATOM 940 CB SER A 137 -1.837 -25.358 -6.414 1.00 13.76 1 C +ATOM 941 OG SER A 137 -1.747 -26.773 -6.560 1.00 13.76 1 O +ATOM 942 H SER A 137 -1.402 -25.262 -9.110 1.00 0.00 1 H +ATOM 943 HA SER A 137 -0.769 -23.655 -6.828 1.00 0.00 1 H +ATOM 944 HB2 SER A 137 -1.820 -25.133 -5.441 1.00 0.00 1 H +ATOM 945 HB3 SER A 137 -2.697 -25.047 -6.816 1.00 0.00 1 H +ATOM 946 HG SER A 137 -1.426 -26.989 -7.479 1.00 0.00 1 H +ATOM 947 N LYS A 138 1.295 -26.077 -7.253 1.00 12.34 1 N +ATOM 948 CA LYS A 138 2.627 -26.589 -6.805 1.00 13.40 1 C +ATOM 949 C LYS A 138 3.755 -25.552 -7.016 1.00 14.45 1 C +ATOM 950 O LYS A 138 4.713 -25.490 -6.172 1.00 16.45 1 O +ATOM 951 CB LYS A 138 2.929 -27.883 -7.556 1.00 14.48 1 C +ATOM 952 CG LYS A 138 2.030 -29.029 -7.067 1.00 17.59 1 C +ATOM 953 CD LYS A 138 2.392 -30.377 -7.749 1.00 21.30 1 C +ATOM 954 CE LYS A 138 1.974 -31.591 -6.986 1.00 29.60 1 C +ATOM 955 NZ LYS A 138 2.557 -32.750 -7.747 1.00 32.99 1 N +ATOM 956 H LYS A 138 0.828 -26.419 -8.105 1.00 0.00 1 H +ATOM 957 HA LYS A 138 2.567 -26.804 -5.823 1.00 0.00 1 H +ATOM 958 HB2 LYS A 138 2.751 -27.743 -8.514 1.00 0.00 1 H +ATOM 959 HB3 LYS A 138 3.866 -28.135 -7.388 1.00 0.00 1 H +ATOM 960 HG2 LYS A 138 2.143 -29.137 -6.083 1.00 0.00 1 H +ATOM 961 HG3 LYS A 138 1.081 -28.816 -7.281 1.00 0.00 1 H +ATOM 962 HD2 LYS A 138 1.954 -30.381 -8.656 1.00 0.00 1 H +ATOM 963 HD3 LYS A 138 3.391 -30.389 -7.880 1.00 0.00 1 H +ATOM 964 HE2 LYS A 138 2.360 -31.577 -6.088 1.00 0.00 1 H +ATOM 965 HE3 LYS A 138 1.000 -31.673 -6.985 1.00 0.00 1 H +ATOM 966 HZ1 LYS A 138 2.688 -33.515 -7.121 1.00 0.00 1 H +ATOM 967 HZ2 LYS A 138 1.927 -33.009 -8.475 1.00 0.00 1 H +ATOM 968 HZ3 LYS A 138 3.433 -32.474 -8.136 1.00 0.00 1 H +ATOM 969 N PHE A 139 3.663 -24.714 -8.058 1.00 12.96 1 N +ATOM 970 CA PHE A 139 4.780 -23.905 -8.444 1.00 12.57 1 C +ATOM 971 C PHE A 139 4.588 -22.418 -8.131 1.00 11.91 1 C +ATOM 972 O PHE A 139 5.546 -21.620 -8.315 1.00 13.90 1 O +ATOM 973 CB PHE A 139 5.109 -24.113 -9.934 1.00 12.60 1 C +ATOM 974 CG PHE A 139 5.680 -25.470 -10.211 1.00 10.28 1 C +ATOM 975 CD1 PHE A 139 6.887 -25.879 -9.610 1.00 11.83 1 C +ATOM 976 CD2 PHE A 139 5.066 -26.302 -11.149 1.00 13.02 1 C +ATOM 977 CE1 PHE A 139 7.379 -27.195 -9.850 1.00 11.94 1 C +ATOM 978 CE2 PHE A 139 5.595 -27.623 -11.409 1.00 13.64 1 C +ATOM 979 CZ PHE A 139 6.765 -28.020 -10.794 1.00 14.34 1 C +ATOM 980 H PHE A 139 2.742 -24.716 -8.529 1.00 0.00 1 H +ATOM 981 HA PHE A 139 5.582 -24.207 -7.897 1.00 0.00 1 H +ATOM 982 HB2 PHE A 139 4.271 -24.019 -10.439 1.00 0.00 1 H +ATOM 983 HB3 PHE A 139 5.776 -23.437 -10.187 1.00 0.00 1 H +ATOM 984 HD1 PHE A 139 7.391 -25.275 -9.030 1.00 0.00 1 H +ATOM 985 HD2 PHE A 139 4.267 -26.009 -11.647 1.00 0.00 1 H +ATOM 986 HE1 PHE A 139 8.175 -27.512 -9.327 1.00 0.00 1 H +ATOM 987 HE2 PHE A 139 5.091 -28.218 -12.037 1.00 0.00 1 H +ATOM 988 HZ PHE A 139 7.184 -28.903 -11.018 1.00 0.00 1 H +ATOM 989 N TYR A 140 3.396 -22.009 -7.628 1.00 11.60 1 N +ATOM 990 CA TYR A 140 3.177 -20.596 -7.411 1.00 11.64 1 C +ATOM 991 C TYR A 140 4.209 -20.109 -6.337 1.00 12.76 1 C +ATOM 992 O TYR A 140 4.274 -20.732 -5.297 1.00 12.69 1 O +ATOM 993 CB TYR A 140 1.725 -20.358 -6.955 1.00 10.90 1 C +ATOM 994 CG TYR A 140 1.378 -18.885 -7.049 1.00 10.68 1 C +ATOM 995 CD1 TYR A 140 1.192 -18.295 -8.298 1.00 11.10 1 C +ATOM 996 CD2 TYR A 140 1.145 -18.115 -5.900 1.00 12.07 1 C +ATOM 997 CE1 TYR A 140 0.867 -16.897 -8.425 1.00 13.45 1 C +ATOM 998 CE2 TYR A 140 0.794 -16.768 -6.011 1.00 10.33 1 C +ATOM 999 CZ TYR A 140 0.671 -16.172 -7.283 1.00 12.09 1 C +ATOM 1000 OH TYR A 140 0.277 -14.864 -7.365 1.00 14.25 1 O +ATOM 1001 H TYR A 140 2.728 -22.752 -7.437 1.00 0.00 1 H +ATOM 1002 HA TYR A 140 3.372 -20.097 -8.247 1.00 0.00 1 H +ATOM 1003 HB2 TYR A 140 1.129 -20.859 -7.551 1.00 0.00 1 H +ATOM 1004 HB3 TYR A 140 1.646 -20.638 -6.018 1.00 0.00 1 H +ATOM 1005 HD1 TYR A 140 1.281 -18.829 -9.132 1.00 0.00 1 H +ATOM 1006 HD2 TYR A 140 1.229 -18.531 -5.005 1.00 0.00 1 H +ATOM 1007 HE1 TYR A 140 0.794 -16.505 -9.327 1.00 0.00 1 H +ATOM 1008 HE2 TYR A 140 0.629 -16.220 -5.194 1.00 0.00 1 H +ATOM 1009 HH TYR A 140 0.521 -14.391 -6.519 1.00 0.00 1 H +ATOM 1010 N PRO A 141 4.989 -19.066 -6.668 1.00 13.59 1 N +ATOM 1011 CA PRO A 141 6.196 -18.794 -5.850 1.00 14.76 1 C +ATOM 1012 C PRO A 141 5.990 -17.956 -4.632 1.00 15.76 1 C +ATOM 1013 O PRO A 141 6.978 -17.718 -3.970 1.00 17.48 1 O +ATOM 1014 CB PRO A 141 7.158 -18.062 -6.841 1.00 15.19 1 C +ATOM 1015 CG PRO A 141 6.190 -17.317 -7.723 1.00 15.67 1 C +ATOM 1016 CD PRO A 141 5.073 -18.371 -7.970 1.00 15.50 1 C +ATOM 1017 HA PRO A 141 6.650 -19.691 -5.614 1.00 0.00 1 H +ATOM 1018 HB2 PRO A 141 7.746 -17.440 -6.347 1.00 0.00 1 H +ATOM 1019 HB3 PRO A 141 7.681 -18.721 -7.357 1.00 0.00 1 H +ATOM 1020 HG2 PRO A 141 5.814 -16.532 -7.257 1.00 0.00 1 H +ATOM 1021 HG3 PRO A 141 6.610 -17.065 -8.580 1.00 0.00 1 H +ATOM 1022 HD2 PRO A 141 4.219 -17.920 -8.192 1.00 0.00 1 H +ATOM 1023 HD3 PRO A 141 5.342 -18.994 -8.694 1.00 0.00 1 H +ATOM 1024 N SEC A 142 4.787 -17.515 -4.292 1.00 13.53 1 N +ATOM 1025 CA SEC A 142 4.540 -16.869 -2.967 1.00 12.90 1 C +ATOM 1026 CB SEC A 142 3.391 -15.853 -3.201 1.00 11.47 1 C +ATOM 1027 SE SEC A 142 2.635 -15.347 -1.465 0.94 15.44 1 SE +ATOM 1028 C SEC A 142 4.079 -18.093 -2.181 1.00 13.73 1 C +ATOM 1029 O SEC A 142 3.005 -18.636 -2.487 1.00 14.37 1 O +ATOM 1030 H SEC A 142 4.040 -17.643 -4.989 1.00 0.00 1 H +ATOM 1031 HA SEC A 142 5.445 -16.511 -2.563 1.00 0.00 1 H +ATOM 1032 H10 SEC A 142 3.813 -14.987 -3.679 1.00 0.00 1 H +ATOM 1033 H11 SEC A 142 2.632 -16.387 -3.749 1.00 0.00 1 H +ATOM 1034 H12 SEC A 142 1.127 -15.035 -1.653 1.00 0.00 1 H +ATOM 1035 N GLU A 143 4.846 -18.561 -1.176 1.00 15.77 1 N +ATOM 1036 CA GLU A 143 4.616 -19.816 -0.474 1.00 18.18 1 C +ATOM 1037 C GLU A 143 3.322 -19.801 0.369 1.00 16.28 1 C +ATOM 1038 O GLU A 143 2.520 -20.697 0.271 1.00 17.19 1 O +ATOM 1039 CB GLU A 143 5.848 -20.097 0.479 1.00 18.30 1 C +ATOM 1040 CG GLU A 143 7.238 -20.281 -0.185 1.00 21.00 1 C +ATOM 1041 CD GLU A 143 8.056 -18.961 -0.579 1.00 26.77 1 C +ATOM 1042 OE1 GLU A 143 7.559 -17.816 -0.360 1.00 18.70 1 O +ATOM 1043 OE2 GLU A 143 9.237 -19.152 -1.066 1.00 27.24 1 O +ATOM 1044 H GLU A 143 5.650 -17.916 -0.940 1.00 0.00 1 H +ATOM 1045 HA GLU A 143 4.561 -20.578 -1.140 1.00 0.00 1 H +ATOM 1046 HB2 GLU A 143 5.912 -19.324 1.095 1.00 0.00 1 H +ATOM 1047 HB3 GLU A 143 5.641 -20.929 0.973 1.00 0.00 1 H +ATOM 1048 HG2 GLU A 143 7.824 -20.781 0.441 1.00 0.00 1 H +ATOM 1049 HG3 GLU A 143 7.121 -20.785 -1.032 1.00 0.00 1 H +ATOM 1050 N GLU A 144 3.073 -18.676 1.060 1.00 16.59 1 N +ATOM 1051 CA GLU A 144 1.805 -18.567 1.808 0.70 14.59 1 C +ATOM 1052 C GLU A 144 0.576 -18.633 0.844 1.00 15.17 1 C +ATOM 1053 O GLU A 144 -0.396 -19.317 1.113 1.00 16.35 1 O +ATOM 1054 CB GLU A 144 1.815 -17.306 2.652 0.70 16.28 1 C +ATOM 1055 CG GLU A 144 1.936 -17.523 4.098 0.70 18.96 1 C +ATOM 1056 CD GLU A 144 2.060 -16.174 4.853 0.70 25.70 1 C +ATOM 1057 OE1 GLU A 144 1.106 -15.337 4.808 0.70 23.24 1 O +ATOM 1058 OE2 GLU A 144 3.128 -15.941 5.507 0.70 30.51 1 O +ATOM 1059 H GLU A 144 3.786 -17.958 1.024 1.00 0.00 1 H +ATOM 1060 HA GLU A 144 1.735 -19.315 2.470 1.00 0.00 1 H +ATOM 1061 HB2 GLU A 144 2.588 -16.757 2.346 1.00 0.00 1 H +ATOM 1062 HB3 GLU A 144 0.961 -16.827 2.471 1.00 0.00 1 H +ATOM 1063 HG2 GLU A 144 1.129 -17.952 4.447 1.00 0.00 1 H +ATOM 1064 HG3 GLU A 144 2.753 -18.021 4.302 1.00 0.00 1 H +ATOM 1065 N SEC A 145 0.734 -18.015 -0.337 1.00 13.99 1 N +ATOM 1066 CA SEC A 145 -0.361 -18.013 -1.321 1.00 14.20 1 C +ATOM 1067 CB SEC A 145 -0.006 -17.099 -2.539 1.00 13.12 1 C +ATOM 1068 SE SEC A 145 0.377 -15.239 -2.029 0.94 14.56 1 SE +ATOM 1069 C SEC A 145 -0.562 -19.392 -1.906 1.00 15.32 1 C +ATOM 1070 O SEC A 145 -1.707 -19.813 -2.109 1.00 16.44 1 O +ATOM 1071 H SEC A 145 1.638 -17.565 -0.490 1.00 0.00 1 H +ATOM 1072 HA SEC A 145 -1.296 -17.692 -0.833 1.00 0.00 1 H +ATOM 1073 H10 SEC A 145 0.872 -17.539 -3.021 1.00 0.00 1 H +ATOM 1074 H11 SEC A 145 -0.901 -17.101 -3.171 1.00 0.00 1 H +ATOM 1075 H12 SEC A 145 -0.065 -14.310 -3.140 1.00 0.00 1 H +ATOM 1076 N ALA A 146 0.549 -20.101 -2.234 1.00 15.02 1 N +ATOM 1077 CA ALA A 146 0.483 -21.445 -2.787 1.00 16.23 1 C +ATOM 1078 C ALA A 146 -0.114 -22.437 -1.788 1.00 15.76 1 C +ATOM 1079 O ALA A 146 -0.885 -23.284 -2.163 1.00 16.24 1 O +ATOM 1080 CB ALA A 146 1.875 -21.944 -3.209 1.00 13.85 1 C +ATOM 1081 H ALA A 146 1.438 -19.591 -2.051 1.00 0.00 1 H +ATOM 1082 HA ALA A 146 -0.102 -21.432 -3.610 1.00 0.00 1 H +ATOM 1083 HB1 ALA A 146 2.251 -22.516 -2.484 1.00 0.00 1 H +ATOM 1084 HB2 ALA A 146 1.791 -22.475 -4.049 1.00 0.00 1 H +ATOM 1085 HB3 ALA A 146 2.470 -21.159 -3.363 1.00 0.00 1 H +ATOM 1086 N GLU A 147 0.262 -22.345 -0.533 1.00 18.77 1 N +ATOM 1087 CA GLU A 147 -0.366 -23.171 0.512 1.00 20.68 1 C +ATOM 1088 C GLU A 147 -1.873 -22.928 0.637 1.00 20.37 1 C +ATOM 1089 O GLU A 147 -2.676 -23.870 0.742 1.00 20.66 1 O +ATOM 1090 CB GLU A 147 0.328 -22.831 1.819 1.00 19.82 1 C +ATOM 1091 CG GLU A 147 -0.053 -23.729 2.971 1.00 28.64 1 C +ATOM 1092 CD GLU A 147 1.002 -23.614 4.076 1.00 37.71 1 C +ATOM 1093 OE1 GLU A 147 1.660 -24.643 4.356 1.00 43.45 1 O +ATOM 1094 OE2 GLU A 147 1.212 -22.483 4.618 1.00 41.51 1 O +ATOM 1095 H GLU A 147 1.015 -21.665 -0.336 1.00 0.00 1 H +ATOM 1096 HA GLU A 147 -0.200 -24.149 0.308 1.00 0.00 1 H +ATOM 1097 HB2 GLU A 147 1.300 -22.921 1.677 1.00 0.00 1 H +ATOM 1098 HB3 GLU A 147 0.079 -21.908 2.062 1.00 0.00 1 H +ATOM 1099 HG2 GLU A 147 -0.894 -23.424 3.344 1.00 0.00 1 H +ATOM 1100 HG3 GLU A 147 -0.052 -24.650 2.669 1.00 0.00 1 H +ATOM 1101 N ASP A 148 -2.239 -21.653 0.629 1.00 20.04 1 N +ATOM 1102 CA ASP A 148 -3.654 -21.291 0.718 1.00 19.98 1 C +ATOM 1103 C ASP A 148 -4.353 -21.941 -0.498 1.00 20.62 1 C +ATOM 1104 O ASP A 148 -5.409 -22.620 -0.391 1.00 20.75 1 O +ATOM 1105 CB ASP A 148 -3.780 -19.741 0.734 1.00 21.43 1 C +ATOM 1106 CG ASP A 148 -5.229 -19.271 0.787 1.00 23.42 1 C +ATOM 1107 OD1 ASP A 148 -5.761 -19.171 1.891 1.00 24.44 1 O +ATOM 1108 OD2 ASP A 148 -5.816 -18.979 -0.322 1.00 33.91 1 O +ATOM 1109 H ASP A 148 -1.475 -20.969 0.558 1.00 0.00 1 H +ATOM 1110 HA ASP A 148 -4.025 -21.727 1.524 1.00 0.00 1 H +ATOM 1111 HB2 ASP A 148 -3.305 -19.412 1.538 1.00 0.00 1 H +ATOM 1112 HB3 ASP A 148 -3.360 -19.399 -0.094 1.00 0.00 1 H +ATOM 1113 N LEU A 149 -3.775 -21.802 -1.691 1.00 18.38 1 N +ATOM 1114 CA LEU A 149 -4.386 -22.420 -2.883 1.00 17.57 1 C +ATOM 1115 C LEU A 149 -4.530 -23.977 -2.804 1.00 17.16 1 C +ATOM 1116 O LEU A 149 -5.571 -24.533 -3.095 1.00 17.02 1 O +ATOM 1117 CB LEU A 149 -3.605 -22.012 -4.140 1.00 17.28 1 C +ATOM 1118 CG LEU A 149 -4.259 -22.568 -5.428 1.00 16.05 1 C +ATOM 1119 CD1 LEU A 149 -5.777 -22.165 -5.654 1.00 15.60 1 C +ATOM 1120 CD2 LEU A 149 -3.467 -22.263 -6.692 1.00 17.19 1 C +ATOM 1121 H LEU A 149 -2.911 -21.255 -1.710 1.00 0.00 1 H +ATOM 1122 HA LEU A 149 -5.317 -22.035 -3.005 1.00 0.00 1 H +ATOM 1123 HB2 LEU A 149 -3.616 -21.038 -4.206 1.00 0.00 1 H +ATOM 1124 HB3 LEU A 149 -2.709 -22.391 -4.082 1.00 0.00 1 H +ATOM 1125 HG LEU A 149 -4.209 -23.579 -5.416 1.00 0.00 1 H +ATOM 1126 HD11 LEU A 149 -5.823 -21.177 -5.702 1.00 0.00 1 H +ATOM 1127 HD12 LEU A 149 -6.076 -22.578 -6.502 1.00 0.00 1 H +ATOM 1128 HD13 LEU A 149 -6.298 -22.509 -4.886 1.00 0.00 1 H +ATOM 1129 HD21 LEU A 149 -2.555 -22.668 -6.621 1.00 0.00 1 H +ATOM 1130 HD22 LEU A 149 -3.941 -22.648 -7.485 1.00 0.00 1 H +ATOM 1131 HD23 LEU A 149 -3.383 -21.272 -6.803 1.00 0.00 1 H +ATOM 1132 N ARG A 150 -3.473 -24.634 -2.359 1.00 17.99 1 N +ATOM 1133 CA ARG A 150 -3.459 -26.079 -2.239 1.00 18.84 1 C +ATOM 1134 C ARG A 150 -4.526 -26.511 -1.253 1.00 20.56 1 C +ATOM 1135 O ARG A 150 -5.240 -27.492 -1.484 1.00 17.71 1 O +ATOM 1136 CB ARG A 150 -2.052 -26.492 -1.840 1.00 18.80 1 C +ATOM 1137 CG ARG A 150 -1.188 -26.611 -3.111 1.00 22.26 1 C +ATOM 1138 CD ARG A 150 0.166 -27.269 -2.915 1.00 25.35 1 C +ATOM 1139 NE ARG A 150 0.855 -26.781 -1.719 1.00 25.98 1 N +ATOM 1140 CZ ARG A 150 1.871 -25.914 -1.715 1.00 29.68 1 C +ATOM 1141 NH1 ARG A 150 2.345 -25.375 -2.841 1.00 25.82 1 N +ATOM 1142 NH2 ARG A 150 2.398 -25.574 -0.528 1.00 29.41 1 N +ATOM 1143 H ARG A 150 -2.660 -24.030 -2.105 1.00 0.00 1 H +ATOM 1144 HA ARG A 150 -3.663 -26.484 -3.133 1.00 0.00 1 H +ATOM 1145 HB2 ARG A 150 -1.661 -25.798 -1.280 1.00 0.00 1 H +ATOM 1146 HB3 ARG A 150 -2.083 -27.369 -1.420 1.00 0.00 1 H +ATOM 1147 HG2 ARG A 150 -1.701 -27.142 -3.801 1.00 0.00 1 H +ATOM 1148 HG3 ARG A 150 -1.037 -25.684 -3.486 1.00 0.00 1 H +ATOM 1149 HD2 ARG A 150 0.025 -28.253 -2.833 1.00 0.00 1 H +ATOM 1150 HD3 ARG A 150 0.726 -27.073 -3.718 1.00 0.00 1 H +ATOM 1151 HE ARG A 150 0.537 -27.128 -0.822 1.00 0.00 1 H +ATOM 1152 HH11 ARG A 150 1.917 -25.610 -3.714 1.00 0.00 1 H +ATOM 1153 HH12 ARG A 150 3.115 -24.746 -2.808 1.00 0.00 1 H +ATOM 1154 HH21 ARG A 150 2.028 -25.942 0.316 1.00 0.00 1 H +ATOM 1155 HH22 ARG A 150 3.175 -24.939 -0.501 1.00 0.00 1 H +ATOM 1156 N LYS A 151 -4.721 -25.731 -0.188 1.00 19.32 1 N +ATOM 1157 CA LYS A 151 -5.791 -26.097 0.743 1.00 22.04 1 C +ATOM 1158 C LYS A 151 -7.191 -26.002 0.157 1.00 21.18 1 C +ATOM 1159 O LYS A 151 -8.043 -26.868 0.368 1.00 21.22 1 O +ATOM 1160 CB LYS A 151 -5.620 -25.379 2.072 1.00 22.11 1 C +ATOM 1161 CG LYS A 151 -4.418 -25.976 2.779 1.00 27.20 1 C +ATOM 1162 CD LYS A 151 -4.792 -26.454 4.184 1.00 34.24 1 C +ATOM 1163 CE LYS A 151 -4.679 -25.325 5.219 1.00 33.92 1 C +ATOM 1164 NZ LYS A 151 -3.312 -24.718 5.177 1.00 35.98 1 N +ATOM 1165 H LYS A 151 -4.112 -24.931 -0.091 1.00 0.00 1 H +ATOM 1166 HA LYS A 151 -5.632 -27.057 1.053 1.00 0.00 1 H +ATOM 1167 HB2 LYS A 151 -5.444 -24.436 1.899 1.00 0.00 1 H +ATOM 1168 HB3 LYS A 151 -6.414 -25.535 2.618 1.00 0.00 1 H +ATOM 1169 HG2 LYS A 151 -4.081 -26.756 2.257 1.00 0.00 1 H +ATOM 1170 HG3 LYS A 151 -3.703 -25.286 2.857 1.00 0.00 1 H +ATOM 1171 HD2 LYS A 151 -5.732 -26.776 4.174 1.00 0.00 1 H +ATOM 1172 HD3 LYS A 151 -4.175 -27.185 4.450 1.00 0.00 1 H +ATOM 1173 HE2 LYS A 151 -5.356 -24.628 5.007 1.00 0.00 1 H +ATOM 1174 HE3 LYS A 151 -4.844 -25.703 6.124 1.00 0.00 1 H +ATOM 1175 HZ1 LYS A 151 -3.006 -24.536 6.109 1.00 0.00 1 H +ATOM 1176 HZ2 LYS A 151 -2.684 -25.355 4.733 1.00 0.00 1 H +ATOM 1177 HZ3 LYS A 151 -3.348 -23.865 4.660 1.00 0.00 1 H +ATOM 1178 N ARG A 152 -7.431 -24.941 -0.577 1.00 19.34 1 N +ATOM 1179 CA ARG A 152 -8.690 -24.764 -1.205 1.00 19.38 1 C +ATOM 1180 C ARG A 152 -8.971 -25.861 -2.209 1.00 21.49 1 C +ATOM 1181 O ARG A 152 -10.054 -26.411 -2.174 1.00 22.83 1 O +ATOM 1182 CB ARG A 152 -8.784 -23.383 -1.830 1.00 20.16 1 C +ATOM 1183 CG ARG A 152 -8.794 -22.321 -0.745 1.00 17.17 1 C +ATOM 1184 CD ARG A 152 -8.995 -20.941 -1.330 1.00 21.82 1 C +ATOM 1185 NE ARG A 152 -8.536 -20.078 -0.312 1.00 16.97 1 N +ATOM 1186 CZ ARG A 152 -9.204 -19.749 0.775 1.00 16.68 1 C +ATOM 1187 NH1 ARG A 152 -10.466 -20.143 0.966 1.00 18.66 1 N +ATOM 1188 NH2 ARG A 152 -8.531 -18.991 1.652 1.00 17.73 1 N +ATOM 1189 H ARG A 152 -6.637 -24.270 -0.649 1.00 0.00 1 H +ATOM 1190 HA ARG A 152 -9.426 -24.780 -0.505 1.00 0.00 1 H +ATOM 1191 HB2 ARG A 152 -7.996 -23.238 -2.395 1.00 0.00 1 H +ATOM 1192 HB3 ARG A 152 -9.625 -23.319 -2.330 1.00 0.00 1 H +ATOM 1193 HG2 ARG A 152 -9.539 -22.504 -0.109 1.00 0.00 1 H +ATOM 1194 HG3 ARG A 152 -7.922 -22.333 -0.262 1.00 0.00 1 H +ATOM 1195 HD2 ARG A 152 -8.442 -20.870 -2.125 1.00 0.00 1 H +ATOM 1196 HD3 ARG A 152 -9.946 -20.820 -1.489 1.00 0.00 1 H +ATOM 1197 HE ARG A 152 -7.603 -19.663 -0.413 1.00 0.00 1 H +ATOM 1198 HH11 ARG A 152 -10.915 -20.717 0.283 1.00 0.00 1 H +ATOM 1199 HH12 ARG A 152 -10.955 -19.864 1.790 1.00 0.00 1 H +ATOM 1200 HH21 ARG A 152 -7.597 -18.711 1.515 1.00 0.00 1 H +ATOM 1201 HH22 ARG A 152 -9.012 -18.694 2.499 1.00 0.00 1 H +ATOM 1202 N LEU A 153 -8.019 -26.194 -3.081 1.00 20.57 1 N +ATOM 1203 CA LEU A 153 -8.251 -27.173 -4.173 1.00 23.49 1 C +ATOM 1204 C LEU A 153 -8.539 -28.570 -3.588 1.00 25.39 1 C +ATOM 1205 O LEU A 153 -9.354 -29.279 -4.111 1.00 27.31 1 O +ATOM 1206 CB LEU A 153 -7.045 -27.186 -5.132 1.00 21.68 1 C +ATOM 1207 CG LEU A 153 -6.802 -25.894 -5.917 1.00 18.33 1 C +ATOM 1208 CD1 LEU A 153 -5.433 -25.939 -6.613 1.00 18.86 1 C +ATOM 1209 CD2 LEU A 153 -7.977 -25.702 -6.932 1.00 23.30 1 C +ATOM 1210 H LEU A 153 -7.108 -25.719 -2.939 1.00 0.00 1 H +ATOM 1211 HA LEU A 153 -9.051 -26.878 -4.694 1.00 0.00 1 H +ATOM 1212 HB2 LEU A 153 -6.231 -27.364 -4.590 1.00 0.00 1 H +ATOM 1213 HB3 LEU A 153 -7.192 -27.914 -5.791 1.00 0.00 1 H +ATOM 1214 HG LEU A 153 -6.823 -25.120 -5.289 1.00 0.00 1 H +ATOM 1215 HD11 LEU A 153 -5.411 -26.714 -7.242 1.00 0.00 1 H +ATOM 1216 HD12 LEU A 153 -5.295 -25.089 -7.118 1.00 0.00 1 H +ATOM 1217 HD13 LEU A 153 -4.719 -26.043 -5.924 1.00 0.00 1 H +ATOM 1218 HD21 LEU A 153 -8.827 -25.644 -6.420 1.00 0.00 1 H +ATOM 1219 HD22 LEU A 153 -7.818 -24.863 -7.441 1.00 0.00 1 H +ATOM 1220 HD23 LEU A 153 -7.992 -26.484 -7.545 1.00 0.00 1 H +ATOM 1221 N ALA A 154 -7.890 -28.938 -2.486 1.00 26.96 1 N +ATOM 1222 CA ALA A 154 -8.291 -30.122 -1.708 1.00 28.14 1 C +ATOM 1223 C ALA A 154 -9.768 -30.130 -1.243 1.00 28.55 1 C +ATOM 1224 O ALA A 154 -10.404 -31.199 -1.288 1.00 29.90 1 O +ATOM 1225 CB ALA A 154 -7.354 -30.305 -0.535 1.00 27.89 1 C +ATOM 1226 H ALA A 154 -7.091 -28.332 -2.224 1.00 0.00 1 H +ATOM 1227 HA ALA A 154 -8.139 -30.952 -2.282 1.00 0.00 1 H +ATOM 1228 HB1 ALA A 154 -6.619 -30.938 -0.784 1.00 0.00 1 H +ATOM 1229 HB2 ALA A 154 -6.955 -29.423 -0.279 1.00 0.00 1 H +ATOM 1230 HB3 ALA A 154 -7.858 -30.677 0.246 1.00 0.00 1 H +ATOM 1231 N ARG A 155 -10.320 -28.988 -0.817 1.00 27.93 1 N +ATOM 1232 CA ARG A 155 -11.738 -28.880 -0.339 1.00 29.76 1 C +ATOM 1233 C ARG A 155 -12.780 -28.646 -1.464 1.00 30.80 1 C +ATOM 1234 O ARG A 155 -13.997 -28.701 -1.249 1.00 31.47 1 O +ATOM 1235 CB ARG A 155 -11.897 -27.697 0.628 1.00 28.67 1 C +ATOM 1236 CG ARG A 155 -11.197 -27.735 2.029 1.00 28.67 1 C +ATOM 1237 CD ARG A 155 -11.984 -26.764 2.965 1.00 30.16 1 C +ATOM 1238 NE ARG A 155 -11.966 -25.359 2.489 1.00 30.88 1 N +ATOM 1239 CZ ARG A 155 -11.071 -24.434 2.854 1.00 31.05 1 C +ATOM 1240 NH1 ARG A 155 -10.088 -24.709 3.740 1.00 32.73 1 N +ATOM 1241 NH2 ARG A 155 -11.176 -23.216 2.351 1.00 27.51 1 N +ATOM 1242 H ARG A 155 -9.683 -28.162 -0.841 1.00 0.00 1 H +ATOM 1243 HA ARG A 155 -11.972 -29.744 0.139 1.00 0.00 1 H +ATOM 1244 HB2 ARG A 155 -11.563 -26.857 0.162 1.00 0.00 1 H +ATOM 1245 HB3 ARG A 155 -12.888 -27.561 0.806 1.00 0.00 1 H +ATOM 1246 HG2 ARG A 155 -11.265 -28.630 2.396 1.00 0.00 1 H +ATOM 1247 HG3 ARG A 155 -10.291 -27.401 1.942 1.00 0.00 1 H +ATOM 1248 HD2 ARG A 155 -12.923 -27.086 3.004 1.00 0.00 1 H +ATOM 1249 HD3 ARG A 155 -11.562 -26.812 3.864 1.00 0.00 1 H +ATOM 1250 HE ARG A 155 -12.687 -25.085 1.840 1.00 0.00 1 H +ATOM 1251 HH11 ARG A 155 -10.021 -25.631 4.113 1.00 0.00 1 H +ATOM 1252 HH12 ARG A 155 -9.451 -23.997 4.004 1.00 0.00 1 H +ATOM 1253 HH21 ARG A 155 -11.897 -22.993 1.695 1.00 0.00 1 H +ATOM 1254 HH22 ARG A 155 -10.524 -22.501 2.627 1.00 0.00 1 H +ATOM 1255 N ASN A 156 -12.296 -28.342 -2.658 1.00 31.17 1 N +ATOM 1256 CA ASN A 156 -13.143 -27.744 -3.664 1.00 31.56 1 C +ATOM 1257 C ASN A 156 -12.340 -27.891 -4.982 1.00 30.64 1 C +ATOM 1258 O ASN A 156 -11.643 -26.951 -5.439 1.00 31.67 1 O +ATOM 1259 CB ASN A 156 -13.508 -26.303 -3.171 1.00 32.65 1 C +ATOM 1260 CG ASN A 156 -13.693 -25.248 -4.286 1.00 35.96 1 C +ATOM 1261 H ASN A 156 -11.296 -28.564 -2.798 1.00 0.00 1 H +ATOM 1262 HA ASN A 156 -13.942 -28.306 -3.766 1.00 0.00 1 H +ATOM 1263 HB2 ASN A 156 -14.362 -26.365 -2.653 1.00 0.00 1 H +ATOM 1264 HB3 ASN A 156 -12.774 -25.993 -2.564 1.00 0.00 1 H +ATOM 1265 OD1 ASN A 156 -14.804 -25.089 -4.867 1.00 0.00 1 O +ATOM 1266 ND2 ASN A 156 -12.640 -24.433 -4.491 1.00 0.00 1 N +ATOM 1267 HD22 ASN A 156 -11.816 -24.542 -3.943 1.00 0.00 1 H +ATOM 1268 HD21 ASN A 156 -12.695 -23.726 -5.192 1.00 0.00 1 H +ATOM 1269 N HID A 157 -12.399 -29.113 -5.533 1.00 28.49 1 N +ATOM 1270 CA HID A 157 -11.725 -29.445 -6.779 1.00 27.35 1 C +ATOM 1271 C HID A 157 -12.291 -28.562 -7.892 1.00 23.13 1 C +ATOM 1272 O HID A 157 -13.453 -28.186 -7.847 1.00 21.48 1 O +ATOM 1273 CB HID A 157 -11.836 -30.936 -7.121 1.00 28.83 1 C +ATOM 1274 CG HID A 157 -11.833 -31.830 -5.916 1.00 34.87 1 C +ATOM 1275 H HID A 157 -12.969 -29.797 -4.988 1.00 0.00 1 H +ATOM 1276 HA HID A 157 -10.753 -29.241 -6.684 1.00 0.00 1 H +ATOM 1277 HB2 HID A 157 -12.689 -31.092 -7.628 1.00 0.00 1 H +ATOM 1278 HB3 HID A 157 -11.062 -31.194 -7.707 1.00 0.00 1 H +ATOM 1279 ND1 HID A 157 -10.733 -31.977 -5.090 1.00 0.00 1 N +ATOM 1280 CD2 HID A 157 -12.805 -32.622 -5.394 1.00 0.00 1 C +ATOM 1281 CE1 HID A 157 -11.035 -32.811 -4.107 1.00 0.00 1 C +ATOM 1282 NE2 HID A 157 -12.282 -33.221 -4.271 1.00 0.00 1 N +ATOM 1283 HD1 HID A 157 -9.854 -31.524 -5.218 1.00 0.00 1 H +ATOM 1284 HD2 HID A 157 -13.723 -32.747 -5.756 1.00 0.00 1 H +ATOM 1285 HE1 HID A 157 -10.425 -33.085 -3.369 1.00 0.00 1 H +ATOM 1286 N PRO A 158 -11.437 -28.184 -8.864 1.00 21.82 1 N +ATOM 1287 CA PRO A 158 -11.924 -27.411 -9.987 1.00 19.61 1 C +ATOM 1288 C PRO A 158 -12.980 -28.145 -10.833 1.00 18.29 1 C +ATOM 1289 O PRO A 158 -12.752 -29.309 -11.172 1.00 17.86 1 O +ATOM 1290 CB PRO A 158 -10.651 -27.187 -10.840 1.00 20.74 1 C +ATOM 1291 CG PRO A 158 -9.811 -28.285 -10.559 1.00 22.69 1 C +ATOM 1292 CD PRO A 158 -10.047 -28.630 -9.081 1.00 21.73 1 C +ATOM 1293 HA PRO A 158 -12.292 -26.511 -9.680 1.00 0.00 1 H +ATOM 1294 HB2 PRO A 158 -10.919 -27.126 -11.818 1.00 0.00 1 H +ATOM 1295 HB3 PRO A 158 -10.242 -26.293 -10.589 1.00 0.00 1 H +ATOM 1296 HG2 PRO A 158 -10.022 -29.103 -11.121 1.00 0.00 1 H +ATOM 1297 HG3 PRO A 158 -8.827 -28.077 -10.691 1.00 0.00 1 H +ATOM 1298 HD2 PRO A 158 -9.959 -29.607 -8.930 1.00 0.00 1 H +ATOM 1299 HD3 PRO A 158 -9.417 -28.129 -8.497 1.00 0.00 1 H +ATOM 1300 N ASP A 159 -14.085 -27.469 -11.149 1.00 16.65 1 N +ATOM 1301 CA ASP A 159 -15.050 -27.969 -12.084 1.00 15.43 1 C +ATOM 1302 C ASP A 159 -14.662 -27.562 -13.483 1.00 14.91 1 C +ATOM 1303 O ASP A 159 -14.878 -26.434 -13.908 1.00 16.50 1 O +ATOM 1304 CB ASP A 159 -16.421 -27.473 -11.762 1.00 17.20 1 C +ATOM 1305 CG ASP A 159 -17.485 -28.174 -12.613 1.00 14.58 1 C +ATOM 1306 OD1 ASP A 159 -17.178 -28.997 -13.533 1.00 15.45 1 O +ATOM 1307 OD2 ASP A 159 -18.701 -28.033 -12.265 1.00 21.21 1 O +ATOM 1308 H ASP A 159 -14.175 -26.551 -10.653 1.00 0.00 1 H +ATOM 1309 HA ASP A 159 -15.018 -28.974 -12.049 1.00 0.00 1 H +ATOM 1310 HB2 ASP A 159 -16.622 -27.660 -10.810 1.00 0.00 1 H +ATOM 1311 HB3 ASP A 159 -16.472 -26.503 -11.951 1.00 0.00 1 H +ATOM 1312 N THR A 160 -14.104 -28.534 -14.190 1.00 14.31 1 N +ATOM 1313 CA THR A 160 -13.647 -28.242 -15.536 1.00 15.26 1 C +ATOM 1314 C THR A 160 -14.553 -28.830 -16.598 1.00 15.35 1 C +ATOM 1315 O THR A 160 -14.166 -28.955 -17.786 1.00 15.16 1 O +ATOM 1316 CB THR A 160 -12.190 -28.717 -15.741 1.00 14.19 1 C +ATOM 1317 OG1 THR A 160 -12.124 -30.121 -15.622 1.00 14.85 1 O +ATOM 1318 CG2 THR A 160 -11.246 -28.103 -14.667 1.00 16.92 1 C +ATOM 1319 H THR A 160 -14.031 -29.442 -13.732 1.00 0.00 1 H +ATOM 1320 HA THR A 160 -13.627 -27.234 -15.656 1.00 0.00 1 H +ATOM 1321 HB THR A 160 -11.896 -28.452 -16.684 1.00 0.00 1 H +ATOM 1322 HG21 THR A 160 -10.575 -28.789 -14.397 1.00 0.00 1 H +ATOM 1323 HG22 THR A 160 -10.786 -27.310 -15.057 1.00 0.00 1 H +ATOM 1324 HG23 THR A 160 -11.790 -27.828 -13.878 1.00 0.00 1 H +ATOM 1325 HG1 THR A 160 -11.291 -30.482 -16.064 1.00 0.00 1 H +ATOM 1326 N ARG A 161 -15.764 -29.186 -16.222 1.00 15.76 1 N +ATOM 1327 CA ARG A 161 -16.687 -29.850 -17.165 1.00 15.79 1 C +ATOM 1328 C ARG A 161 -17.080 -29.004 -18.383 1.00 13.41 1 C +ATOM 1329 O ARG A 161 -17.326 -29.529 -19.468 1.00 14.26 1 O +ATOM 1330 CB ARG A 161 -17.890 -30.367 -16.409 1.00 18.88 1 C +ATOM 1331 CG ARG A 161 -17.511 -31.684 -15.651 1.00 21.25 1 C +ATOM 1332 CD ARG A 161 -18.588 -32.243 -14.787 1.00 25.06 1 C +ATOM 1333 NE ARG A 161 -19.046 -31.256 -13.844 1.00 21.63 1 N +ATOM 1334 CZ ARG A 161 -20.099 -31.448 -13.040 1.00 30.08 1 C +ATOM 1335 NH1 ARG A 161 -20.780 -32.603 -13.041 1.00 26.76 1 N +ATOM 1336 NH2 ARG A 161 -20.479 -30.475 -12.252 1.00 29.03 1 N +ATOM 1337 H ARG A 161 -16.015 -28.973 -15.245 1.00 0.00 1 H +ATOM 1338 HA ARG A 161 -16.241 -30.705 -17.498 1.00 0.00 1 H +ATOM 1339 HB2 ARG A 161 -18.159 -29.718 -15.733 1.00 0.00 1 H +ATOM 1340 HB3 ARG A 161 -18.601 -30.596 -17.036 1.00 0.00 1 H +ATOM 1341 HG2 ARG A 161 -17.248 -32.369 -16.344 1.00 0.00 1 H +ATOM 1342 HG3 ARG A 161 -16.698 -31.486 -15.086 1.00 0.00 1 H +ATOM 1343 HD2 ARG A 161 -19.347 -32.525 -15.367 1.00 0.00 1 H +ATOM 1344 HD3 ARG A 161 -18.224 -33.029 -14.294 1.00 0.00 1 H +ATOM 1345 HE ARG A 161 -18.563 -30.383 -13.778 1.00 0.00 1 H +ATOM 1346 HH11 ARG A 161 -20.486 -33.345 -13.639 1.00 0.00 1 H +ATOM 1347 HH12 ARG A 161 -21.571 -32.713 -12.446 1.00 0.00 1 H +ATOM 1348 HH21 ARG A 161 -19.985 -29.602 -12.228 1.00 0.00 1 H +ATOM 1349 HH22 ARG A 161 -21.282 -30.592 -11.651 1.00 0.00 1 H +ATOM 1350 N THR A 162 -17.184 -27.690 -18.187 1.00 12.19 1 N +ATOM 1351 CA THR A 162 -17.598 -26.741 -19.263 1.00 12.16 1 C +ATOM 1352 C THR A 162 -17.017 -25.365 -18.951 1.00 12.89 1 C +ATOM 1353 O THR A 162 -16.628 -25.063 -17.808 1.00 12.75 1 O +ATOM 1354 CB THR A 162 -19.119 -26.534 -19.365 1.00 12.15 1 C +ATOM 1355 OG1 THR A 162 -19.577 -25.909 -18.138 1.00 14.16 1 O +ATOM 1356 CG2 THR A 162 -19.825 -27.885 -19.471 1.00 14.93 1 C +ATOM 1357 H THR A 162 -16.955 -27.370 -17.224 1.00 0.00 1 H +ATOM 1358 HA THR A 162 -17.214 -27.067 -20.121 1.00 0.00 1 H +ATOM 1359 HB THR A 162 -19.318 -25.899 -20.129 1.00 0.00 1 H +ATOM 1360 HG21 THR A 162 -20.791 -27.780 -19.230 1.00 0.00 1 H +ATOM 1361 HG22 THR A 162 -19.754 -28.230 -20.409 1.00 0.00 1 H +ATOM 1362 HG23 THR A 162 -19.397 -28.539 -18.845 1.00 0.00 1 H +ATOM 1363 HG1 THR A 162 -20.532 -25.621 -18.238 1.00 0.00 1 H +ATOM 1364 N ARG A 163 -16.956 -24.526 -19.981 1.00 12.33 1 N +ATOM 1365 CA ARG A 163 -16.584 -23.139 -19.820 1.00 12.71 1 C +ATOM 1366 C ARG A 163 -17.375 -22.446 -18.696 1.00 13.02 1 C +ATOM 1367 O ARG A 163 -16.792 -21.781 -17.840 1.00 14.83 1 O +ATOM 1368 CB ARG A 163 -16.657 -22.408 -21.178 1.00 11.42 1 C +ATOM 1369 CG ARG A 163 -16.058 -20.979 -21.038 1.00 13.63 1 C +ATOM 1370 CD ARG A 163 -16.518 -20.086 -22.169 1.00 14.95 1 C +ATOM 1371 NE ARG A 163 -17.973 -19.858 -22.130 1.00 15.68 1 N +ATOM 1372 CZ ARG A 163 -18.722 -19.051 -21.348 1.00 22.49 1 C +ATOM 1373 NH1 ARG A 163 -18.236 -18.281 -20.387 1.00 26.12 1 N +ATOM 1374 NH2 ARG A 163 -20.060 -19.072 -21.495 1.00 29.89 1 N +ATOM 1375 H ARG A 163 -17.198 -24.956 -20.901 1.00 0.00 1 H +ATOM 1376 HA ARG A 163 -15.599 -23.081 -19.589 1.00 0.00 1 H +ATOM 1377 HB2 ARG A 163 -16.116 -22.894 -21.824 1.00 0.00 1 H +ATOM 1378 HB3 ARG A 163 -17.591 -22.313 -21.433 1.00 0.00 1 H +ATOM 1379 HG2 ARG A 163 -16.362 -20.593 -20.177 1.00 0.00 1 H +ATOM 1380 HG3 ARG A 163 -15.069 -21.049 -21.064 1.00 0.00 1 H +ATOM 1381 HD2 ARG A 163 -16.053 -19.210 -22.089 1.00 0.00 1 H +ATOM 1382 HD3 ARG A 163 -16.284 -20.524 -23.032 1.00 0.00 1 H +ATOM 1383 HE ARG A 163 -18.529 -20.415 -22.827 1.00 0.00 1 H +ATOM 1384 HH11 ARG A 163 -17.235 -18.285 -20.243 1.00 0.00 1 H +ATOM 1385 HH12 ARG A 163 -18.827 -17.721 -19.830 1.00 0.00 1 H +ATOM 1386 HH21 ARG A 163 -20.473 -19.660 -22.184 1.00 0.00 1 H +ATOM 1387 HH22 ARG A 163 -20.627 -18.496 -20.912 1.00 0.00 1 H +ATOM 1388 N ALA A 164 -18.688 -22.615 -18.749 1.00 14.25 1 N +ATOM 1389 CA ALA A 164 -19.618 -21.950 -17.802 1.00 13.09 1 C +ATOM 1390 C ALA A 164 -19.245 -22.402 -16.376 1.00 13.27 1 C +ATOM 1391 O ALA A 164 -18.987 -21.561 -15.532 1.00 13.96 1 O +ATOM 1392 CB ALA A 164 -21.059 -22.314 -18.132 1.00 14.79 1 C +ATOM 1393 H ALA A 164 -19.022 -23.249 -19.504 1.00 0.00 1 H +ATOM 1394 HA ALA A 164 -19.491 -20.970 -17.868 1.00 0.00 1 H +ATOM 1395 HB1 ALA A 164 -21.633 -22.170 -17.326 1.00 0.00 1 H +ATOM 1396 HB2 ALA A 164 -21.386 -21.738 -18.880 1.00 0.00 1 H +ATOM 1397 HB3 ALA A 164 -21.106 -23.274 -18.407 1.00 0.00 1 H +ATOM 1398 N ALA A 165 -19.037 -23.696 -16.201 1.00 12.98 1 N +ATOM 1399 CA ALA A 165 -18.752 -24.216 -14.869 1.00 13.22 1 C +ATOM 1400 C ALA A 165 -17.383 -23.778 -14.422 1.00 12.95 1 C +ATOM 1401 O ALA A 165 -17.230 -23.401 -13.237 1.00 14.37 1 O +ATOM 1402 CB ALA A 165 -18.869 -25.736 -14.850 1.00 13.75 1 C +ATOM 1403 H ALA A 165 -19.091 -24.278 -17.047 1.00 0.00 1 H +ATOM 1404 HA ALA A 165 -19.439 -23.853 -14.229 1.00 0.00 1 H +ATOM 1405 HB1 ALA A 165 -19.782 -25.996 -14.538 1.00 0.00 1 H +ATOM 1406 HB2 ALA A 165 -18.717 -26.093 -15.771 1.00 0.00 1 H +ATOM 1407 HB3 ALA A 165 -18.184 -26.115 -14.228 1.00 0.00 1 H +ATOM 1408 N PHE A 166 -16.415 -23.790 -15.325 1.00 11.92 1 N +ATOM 1409 CA PHE A 166 -15.049 -23.503 -14.872 1.00 11.17 1 C +ATOM 1410 C PHE A 166 -14.838 -22.001 -14.619 1.00 10.12 1 C +ATOM 1411 O PHE A 166 -14.116 -21.586 -13.641 1.00 11.37 1 O +ATOM 1412 CB PHE A 166 -14.091 -23.952 -15.993 1.00 13.11 1 C +ATOM 1413 CG PHE A 166 -12.649 -23.858 -15.628 1.00 13.82 1 C +ATOM 1414 CD1 PHE A 166 -12.147 -24.398 -14.401 1.00 15.71 1 C +ATOM 1415 CD2 PHE A 166 -11.745 -23.268 -16.529 1.00 15.50 1 C +ATOM 1416 CE1 PHE A 166 -10.728 -24.308 -14.122 1.00 14.61 1 C +ATOM 1417 CE2 PHE A 166 -10.451 -23.171 -16.254 1.00 14.30 1 C +ATOM 1418 CZ PHE A 166 -9.910 -23.674 -15.073 1.00 13.84 1 C +ATOM 1419 H PHE A 166 -16.676 -23.998 -16.280 1.00 0.00 1 H +ATOM 1420 HA PHE A 166 -14.932 -23.963 -13.984 1.00 0.00 1 H +ATOM 1421 HB2 PHE A 166 -14.302 -24.896 -16.200 1.00 0.00 1 H +ATOM 1422 HB3 PHE A 166 -14.257 -23.367 -16.773 1.00 0.00 1 H +ATOM 1423 HD1 PHE A 166 -12.735 -24.820 -13.761 1.00 0.00 1 H +ATOM 1424 HD2 PHE A 166 -12.125 -22.919 -17.402 1.00 0.00 1 H +ATOM 1425 HE1 PHE A 166 -10.376 -24.684 -13.289 1.00 0.00 1 H +ATOM 1426 HE2 PHE A 166 -9.806 -22.711 -16.921 1.00 0.00 1 H +ATOM 1427 HZ PHE A 166 -8.929 -23.588 -14.891 1.00 0.00 1 H +ATOM 1428 N THR A 167 -15.312 -21.147 -15.515 1.00 11.40 1 N +ATOM 1429 CA THR A 167 -15.264 -19.718 -15.289 1.00 10.41 1 C +ATOM 1430 C THR A 167 -15.922 -19.344 -13.948 1.00 10.86 1 C +ATOM 1431 O THR A 167 -15.420 -18.504 -13.221 1.00 12.56 1 O +ATOM 1432 CB THR A 167 -15.902 -18.897 -16.455 1.00 12.01 1 C +ATOM 1433 OG1 THR A 167 -17.196 -19.405 -16.721 1.00 12.96 1 O +ATOM 1434 CG2 THR A 167 -15.032 -19.016 -17.795 1.00 12.77 1 C +ATOM 1435 H THR A 167 -15.709 -21.584 -16.369 1.00 0.00 1 H +ATOM 1436 HA THR A 167 -14.301 -19.423 -15.251 1.00 0.00 1 H +ATOM 1437 HB THR A 167 -15.982 -17.929 -16.151 1.00 0.00 1 H +ATOM 1438 HG21 THR A 167 -14.138 -19.359 -17.543 1.00 0.00 1 H +ATOM 1439 HG22 THR A 167 -15.499 -19.644 -18.401 1.00 0.00 1 H +ATOM 1440 HG23 THR A 167 -14.970 -18.112 -18.193 1.00 0.00 1 H +ATOM 1441 HG1 THR A 167 -17.142 -20.322 -17.138 1.00 0.00 1 H +ATOM 1442 N GLN A 168 -17.059 -19.974 -13.655 1.00 13.11 1 N +ATOM 1443 CA GLN A 168 -17.740 -19.628 -12.390 1.00 12.05 1 C +ATOM 1444 C GLN A 168 -16.951 -20.170 -11.197 1.00 11.47 1 C +ATOM 1445 O GLN A 168 -16.769 -19.410 -10.237 1.00 12.60 1 O +ATOM 1446 CB GLN A 168 -19.191 -20.179 -12.385 1.00 13.37 1 C +ATOM 1447 CG GLN A 168 -20.120 -19.455 -13.399 1.00 14.45 1 C +ATOM 1448 CD GLN A 168 -20.283 -17.953 -13.037 1.00 14.70 1 C +ATOM 1449 H GLN A 168 -17.391 -20.657 -14.320 1.00 0.00 1 H +ATOM 1450 HA GLN A 168 -17.760 -18.629 -12.319 1.00 0.00 1 H +ATOM 1451 HB2 GLN A 168 -19.169 -21.140 -12.629 1.00 0.00 1 H +ATOM 1452 HB3 GLN A 168 -19.577 -20.054 -11.479 1.00 0.00 1 H +ATOM 1453 HG2 GLN A 168 -19.714 -19.515 -14.296 1.00 0.00 1 H +ATOM 1454 HG3 GLN A 168 -21.009 -19.880 -13.370 1.00 0.00 1 H +ATOM 1455 OE1 GLN A 168 -20.745 -17.674 -11.927 1.00 0.00 1 O +ATOM 1456 NE2 GLN A 168 -19.961 -17.038 -13.919 1.00 0.00 1 N +ATOM 1457 HE21 GLN A 168 -20.060 -16.067 -13.742 1.00 0.00 1 H +ATOM 1458 HE22 GLN A 168 -19.590 -17.354 -14.833 1.00 0.00 1 H +ATOM 1459 N TRP A 169 -16.471 -21.407 -11.288 1.00 12.13 1 N +ATOM 1460 CA TRP A 169 -15.698 -22.071 -10.267 1.00 11.09 1 C +ATOM 1461 C TRP A 169 -14.484 -21.185 -9.921 1.00 11.79 1 C +ATOM 1462 O TRP A 169 -14.204 -20.889 -8.744 1.00 13.82 1 O +ATOM 1463 CB TRP A 169 -15.276 -23.508 -10.677 1.00 12.97 1 C +ATOM 1464 CG TRP A 169 -14.219 -23.991 -9.730 1.00 13.02 1 C +ATOM 1465 CD1 TRP A 169 -14.434 -24.550 -8.486 1.00 18.34 1 C +ATOM 1466 CD2 TRP A 169 -12.818 -23.813 -9.860 1.00 15.83 1 C +ATOM 1467 NE1 TRP A 169 -13.232 -24.782 -7.875 1.00 16.87 1 N +ATOM 1468 CE2 TRP A 169 -12.212 -24.338 -8.683 1.00 16.75 1 C +ATOM 1469 CE3 TRP A 169 -11.987 -23.284 -10.854 1.00 15.30 1 C +ATOM 1470 CZ2 TRP A 169 -10.795 -24.291 -8.486 1.00 13.89 1 C +ATOM 1471 CZ3 TRP A 169 -10.577 -23.283 -10.658 1.00 18.27 1 C +ATOM 1472 CH2 TRP A 169 -10.011 -23.776 -9.483 1.00 17.82 1 C +ATOM 1473 H TRP A 169 -16.716 -21.877 -12.211 1.00 0.00 1 H +ATOM 1474 HA TRP A 169 -16.252 -22.139 -9.441 1.00 0.00 1 H +ATOM 1475 HB2 TRP A 169 -16.046 -24.093 -10.592 1.00 0.00 1 H +ATOM 1476 HB3 TRP A 169 -14.891 -23.476 -11.568 1.00 0.00 1 H +ATOM 1477 HD1 TRP A 169 -15.327 -24.750 -8.101 1.00 0.00 1 H +ATOM 1478 HE1 TRP A 169 -13.106 -25.210 -6.976 1.00 0.00 1 H +ATOM 1479 HE3 TRP A 169 -12.356 -22.908 -11.698 1.00 0.00 1 H +ATOM 1480 HZ2 TRP A 169 -10.415 -24.637 -7.621 1.00 0.00 1 H +ATOM 1481 HZ3 TRP A 169 -10.008 -22.920 -11.384 1.00 0.00 1 H +ATOM 1482 HH2 TRP A 169 -9.018 -23.750 -9.374 1.00 0.00 1 H +ATOM 1483 N LEU A 170 -13.795 -20.711 -10.967 1.00 11.56 1 N +ATOM 1484 CA LEU A 170 -12.637 -19.899 -10.717 1.00 12.00 1 C +ATOM 1485 C LEU A 170 -12.960 -18.518 -10.093 1.00 10.75 1 C +ATOM 1486 O LEU A 170 -12.217 -17.997 -9.242 1.00 12.31 1 O +ATOM 1487 CB LEU A 170 -11.869 -19.747 -12.042 1.00 11.79 1 C +ATOM 1488 CG LEU A 170 -10.564 -18.953 -12.009 1.00 11.77 1 C +ATOM 1489 CD1 LEU A 170 -9.529 -19.464 -11.091 1.00 15.48 1 C +ATOM 1490 CD2 LEU A 170 -9.972 -19.188 -13.430 1.00 14.23 1 C +ATOM 1491 H LEU A 170 -14.155 -20.970 -11.886 1.00 0.00 1 H +ATOM 1492 HA LEU A 170 -12.019 -20.385 -10.069 1.00 0.00 1 H +ATOM 1493 HB2 LEU A 170 -11.652 -20.667 -12.371 1.00 0.00 1 H +ATOM 1494 HB3 LEU A 170 -12.479 -19.296 -12.693 1.00 0.00 1 H +ATOM 1495 HG LEU A 170 -10.796 -17.981 -11.771 1.00 0.00 1 H +ATOM 1496 HD11 LEU A 170 -9.266 -20.406 -11.337 1.00 0.00 1 H +ATOM 1497 HD12 LEU A 170 -8.702 -18.888 -11.127 1.00 0.00 1 H +ATOM 1498 HD13 LEU A 170 -9.865 -19.470 -10.140 1.00 0.00 1 H +ATOM 1499 HD21 LEU A 170 -10.618 -18.844 -14.103 1.00 0.00 1 H +ATOM 1500 HD22 LEU A 170 -9.108 -18.700 -13.498 1.00 0.00 1 H +ATOM 1501 HD23 LEU A 170 -9.828 -20.164 -13.556 1.00 0.00 1 H +ATOM 1502 N SEC A 171 -14.073 -17.903 -10.518 1.00 11.00 1 N +ATOM 1503 CA SEC A 171 -14.594 -16.689 -9.854 1.00 9.98 1 C +ATOM 1504 CB SEC A 171 -15.883 -16.222 -10.541 1.00 14.72 1 C +ATOM 1505 SE SEC A 171 -16.486 -14.517 -9.803 0.94 13.52 1 SE +ATOM 1506 C SEC A 171 -14.842 -16.922 -8.384 1.00 12.24 1 C +ATOM 1507 O SEC A 171 -14.449 -16.080 -7.519 1.00 12.73 1 O +ATOM 1508 H SEC A 171 -14.533 -18.336 -11.335 1.00 0.00 1 H +ATOM 1509 HA SEC A 171 -13.864 -15.867 -9.969 1.00 0.00 1 H +ATOM 1510 H10 SEC A 171 -15.671 -16.106 -11.601 1.00 0.00 1 H +ATOM 1511 H11 SEC A 171 -16.638 -16.972 -10.308 1.00 0.00 1 H +ATOM 1512 H12 SEC A 171 -18.024 -14.450 -9.858 1.00 0.00 1 H +ATOM 1513 N HID A 172 -15.479 -18.051 -8.052 1.00 10.21 1 N +ATOM 1514 CA HID A 172 -15.902 -18.218 -6.633 1.00 11.88 1 C +ATOM 1515 C HID A 172 -14.587 -18.452 -5.847 1.00 12.37 1 C +ATOM 1516 O HID A 172 -14.454 -17.960 -4.681 1.00 12.95 1 O +ATOM 1517 CB HID A 172 -16.928 -19.385 -6.509 1.00 13.77 1 C +ATOM 1518 CG HID A 172 -18.311 -19.036 -6.997 1.00 14.33 1 C +ATOM 1519 H HID A 172 -15.637 -18.724 -8.780 1.00 0.00 1 H +ATOM 1520 HA HID A 172 -16.297 -17.377 -6.327 1.00 0.00 1 H +ATOM 1521 HB2 HID A 172 -16.589 -20.163 -7.042 1.00 0.00 1 H +ATOM 1522 HB3 HID A 172 -16.989 -19.651 -5.544 1.00 0.00 1 H +ATOM 1523 ND1 HID A 172 -19.008 -17.960 -6.481 1.00 0.00 1 N +ATOM 1524 CD2 HID A 172 -19.111 -19.563 -7.972 1.00 0.00 1 C +ATOM 1525 CE1 HID A 172 -20.180 -17.847 -7.091 1.00 0.00 1 C +ATOM 1526 NE2 HID A 172 -20.250 -18.793 -8.020 1.00 0.00 1 N +ATOM 1527 HD1 HID A 172 -18.675 -17.356 -5.754 1.00 0.00 1 H +ATOM 1528 HD2 HID A 172 -18.905 -20.353 -8.536 1.00 0.00 1 H +ATOM 1529 HE1 HID A 172 -20.881 -17.177 -6.890 1.00 0.00 1 H +ATOM 1530 N LEU A 173 -13.615 -19.162 -6.436 1.00 10.95 1 N +ATOM 1531 CA LEU A 173 -12.294 -19.344 -5.741 1.00 12.10 1 C +ATOM 1532 C LEU A 173 -11.610 -17.998 -5.534 1.00 11.63 1 C +ATOM 1533 O LEU A 173 -11.116 -17.692 -4.452 1.00 11.09 1 O +ATOM 1534 CB LEU A 173 -11.362 -20.169 -6.622 1.00 12.14 1 C +ATOM 1535 CG LEU A 173 -9.971 -20.358 -6.052 1.00 15.02 1 C +ATOM 1536 CD1 LEU A 173 -10.082 -21.318 -4.902 1.00 20.03 1 C +ATOM 1537 CD2 LEU A 173 -8.951 -20.837 -7.096 1.00 14.23 1 C +ATOM 1538 H LEU A 173 -13.827 -19.553 -7.350 1.00 0.00 1 H +ATOM 1539 HA LEU A 173 -12.478 -19.759 -4.850 1.00 0.00 1 H +ATOM 1540 HB2 LEU A 173 -11.766 -21.066 -6.736 1.00 0.00 1 H +ATOM 1541 HB3 LEU A 173 -11.273 -19.704 -7.491 1.00 0.00 1 H +ATOM 1542 HG LEU A 173 -9.628 -19.486 -5.731 1.00 0.00 1 H +ATOM 1543 HD11 LEU A 173 -10.448 -22.196 -5.221 1.00 0.00 1 H +ATOM 1544 HD12 LEU A 173 -9.178 -21.472 -4.494 1.00 0.00 1 H +ATOM 1545 HD13 LEU A 173 -10.696 -20.946 -4.201 1.00 0.00 1 H +ATOM 1546 HD21 LEU A 173 -8.891 -20.162 -7.829 1.00 0.00 1 H +ATOM 1547 HD22 LEU A 173 -8.060 -20.941 -6.659 1.00 0.00 1 H +ATOM 1548 HD23 LEU A 173 -9.250 -21.714 -7.468 1.00 0.00 1 H +ATOM 1549 N HID A 174 -11.464 -17.221 -6.592 1.00 10.96 1 N +ATOM 1550 CA HID A 174 -10.920 -15.860 -6.471 1.00 11.01 1 C +ATOM 1551 C HID A 174 -11.626 -15.074 -5.336 1.00 10.39 1 C +ATOM 1552 O HID A 174 -10.962 -14.371 -4.513 1.00 9.29 1 O +ATOM 1553 CB HID A 174 -10.900 -15.143 -7.829 1.00 10.75 1 C +ATOM 1554 CG HID A 174 -10.122 -13.855 -7.851 1.00 11.30 1 C +ATOM 1555 H HID A 174 -11.756 -17.635 -7.494 1.00 0.00 1 H +ATOM 1556 HA HID A 174 -9.946 -15.925 -6.239 1.00 0.00 1 H +ATOM 1557 HB2 HID A 174 -10.501 -15.762 -8.519 1.00 0.00 1 H +ATOM 1558 HB3 HID A 174 -11.850 -14.940 -8.104 1.00 0.00 1 H +ATOM 1559 ND1 HID A 174 -9.773 -13.258 -9.052 1.00 0.00 1 N +ATOM 1560 CD2 HID A 174 -9.522 -13.088 -6.879 1.00 0.00 1 C +ATOM 1561 CE1 HID A 174 -9.068 -12.169 -8.831 1.00 0.00 1 C +ATOM 1562 NE2 HID A 174 -8.887 -12.035 -7.523 1.00 0.00 1 N +ATOM 1563 HD1 HID A 174 -10.027 -13.613 -9.958 1.00 0.00 1 H +ATOM 1564 HD2 HID A 174 -9.540 -13.258 -5.905 1.00 0.00 1 H +ATOM 1565 HE1 HID A 174 -8.722 -11.543 -9.527 1.00 0.00 1 H +ATOM 1566 N ASN A 175 -12.952 -15.206 -5.287 1.00 11.25 1 N +ATOM 1567 CA ASN A 175 -13.728 -14.553 -4.169 1.00 11.46 1 C +ATOM 1568 C ASN A 175 -13.335 -15.064 -2.801 1.00 11.88 1 C +ATOM 1569 O ASN A 175 -13.343 -14.245 -1.822 1.00 11.74 1 O +ATOM 1570 CB ASN A 175 -15.235 -14.568 -4.423 1.00 11.43 1 C +ATOM 1571 CG ASN A 175 -15.664 -13.593 -5.417 1.00 11.57 1 C +ATOM 1572 OD1 ASN A 175 -14.924 -12.598 -5.657 1.00 15.66 1 O +ATOM 1573 ND2 ASN A 175 -16.777 -13.811 -6.085 1.00 7.03 1 N +ATOM 1574 H ASN A 175 -13.388 -15.753 -6.022 1.00 0.00 1 H +ATOM 1575 HA ASN A 175 -13.496 -13.571 -4.214 1.00 0.00 1 H +ATOM 1576 HB2 ASN A 175 -15.479 -15.497 -4.723 1.00 0.00 1 H +ATOM 1577 HB3 ASN A 175 -15.689 -14.387 -3.543 1.00 0.00 1 H +ATOM 1578 HD22 ASN A 175 -17.306 -14.649 -5.883 1.00 0.00 1 H +ATOM 1579 HD21 ASN A 175 -17.098 -13.173 -6.773 1.00 0.00 1 H +ATOM 1580 N GLU A 176 -13.029 -16.340 -2.694 1.00 11.12 1 N +ATOM 1581 CA GLU A 176 -12.536 -16.821 -1.383 1.00 11.63 1 C +ATOM 1582 C GLU A 176 -11.276 -16.111 -0.966 1.00 11.70 1 C +ATOM 1583 O GLU A 176 -11.128 -15.686 0.244 1.00 13.26 1 O +ATOM 1584 CB GLU A 176 -12.298 -18.330 -1.342 1.00 12.26 1 C +ATOM 1585 CG GLU A 176 -13.554 -19.129 -1.661 1.00 12.35 1 C +ATOM 1586 CD GLU A 176 -13.281 -20.582 -1.547 1.00 15.15 1 C +ATOM 1587 OE1 GLU A 176 -12.215 -21.043 -1.115 1.00 17.33 1 O +ATOM 1588 OE2 GLU A 176 -14.182 -21.318 -1.965 1.00 23.72 1 O +ATOM 1589 H GLU A 176 -13.146 -16.923 -3.508 1.00 0.00 1 H +ATOM 1590 HA GLU A 176 -13.261 -16.680 -0.693 1.00 0.00 1 H +ATOM 1591 HB2 GLU A 176 -11.628 -18.547 -2.021 1.00 0.00 1 H +ATOM 1592 HB3 GLU A 176 -12.018 -18.566 -0.436 1.00 0.00 1 H +ATOM 1593 HG2 GLU A 176 -14.236 -18.886 -1.007 1.00 0.00 1 H +ATOM 1594 HG3 GLU A 176 -13.810 -18.930 -2.582 1.00 0.00 1 H +ATOM 1595 N VAL A 177 -10.371 -15.916 -1.919 1.00 10.66 1 N +ATOM 1596 CA VAL A 177 -9.144 -15.203 -1.600 1.00 10.24 1 C +ATOM 1597 C VAL A 177 -9.416 -13.738 -1.285 1.00 11.35 1 C +ATOM 1598 O VAL A 177 -8.806 -13.168 -0.341 1.00 11.82 1 O +ATOM 1599 CB VAL A 177 -8.101 -15.367 -2.740 1.00 10.53 1 C +ATOM 1600 CG1 VAL A 177 -6.797 -14.575 -2.473 1.00 12.02 1 C +ATOM 1601 CG2 VAL A 177 -7.801 -16.857 -2.957 1.00 11.37 1 C +ATOM 1602 H VAL A 177 -10.603 -16.291 -2.842 1.00 0.00 1 H +ATOM 1603 HA VAL A 177 -8.738 -15.626 -0.779 1.00 0.00 1 H +ATOM 1604 HB VAL A 177 -8.499 -14.985 -3.573 1.00 0.00 1 H +ATOM 1605 HG11 VAL A 177 -6.055 -15.221 -2.322 1.00 0.00 1 H +ATOM 1606 HG12 VAL A 177 -6.600 -14.005 -3.265 1.00 0.00 1 H +ATOM 1607 HG13 VAL A 177 -6.926 -14.007 -1.666 1.00 0.00 1 H +ATOM 1608 HG21 VAL A 177 -7.361 -17.221 -2.139 1.00 0.00 1 H +ATOM 1609 HG22 VAL A 177 -8.658 -17.338 -3.127 1.00 0.00 1 H +ATOM 1610 HG23 VAL A 177 -7.194 -16.954 -3.743 1.00 0.00 1 H +ATOM 1611 N ASN A 178 -10.253 -13.064 -2.097 1.00 11.20 1 N +ATOM 1612 CA ASN A 178 -10.680 -11.660 -1.849 1.00 11.33 1 C +ATOM 1613 C ASN A 178 -11.211 -11.540 -0.428 1.00 14.23 1 C +ATOM 1614 O ASN A 178 -10.691 -10.653 0.354 1.00 12.81 1 O +ATOM 1615 CB ASN A 178 -11.796 -11.202 -2.822 1.00 14.08 1 C +ATOM 1616 CG ASN A 178 -11.335 -11.118 -4.243 1.00 12.68 1 C +ATOM 1617 OD1 ASN A 178 -12.134 -11.183 -5.139 1.00 12.61 1 O +ATOM 1618 ND2 ASN A 178 -10.018 -11.087 -4.453 1.00 12.62 1 N +ATOM 1619 H ASN A 178 -10.581 -13.611 -2.922 1.00 0.00 1 H +ATOM 1620 HA ASN A 178 -9.858 -11.098 -1.912 1.00 0.00 1 H +ATOM 1621 HB2 ASN A 178 -12.543 -11.860 -2.753 1.00 0.00 1 H +ATOM 1622 HB3 ASN A 178 -12.107 -10.303 -2.520 1.00 0.00 1 H +ATOM 1623 HD22 ASN A 178 -9.396 -11.126 -3.668 1.00 0.00 1 H +ATOM 1624 HD21 ASN A 178 -9.659 -11.026 -5.378 1.00 0.00 1 H +ATOM 1625 N ARG A 179 -12.111 -12.457 -0.032 1.00 12.23 1 N +ATOM 1626 CA ARG A 179 -12.724 -12.285 1.332 1.00 13.29 1 C +ATOM 1627 C ARG A 179 -11.617 -12.506 2.405 1.00 11.61 1 C +ATOM 1628 O ARG A 179 -11.542 -11.767 3.434 1.00 10.86 1 O +ATOM 1629 CB ARG A 179 -13.877 -13.261 1.523 1.00 12.97 1 C +ATOM 1630 CG ARG A 179 -14.474 -13.181 2.921 1.00 18.34 1 C +ATOM 1631 CD ARG A 179 -15.624 -14.160 3.041 1.00 24.18 1 C +ATOM 1632 NE ARG A 179 -16.290 -14.041 4.370 1.00 26.90 1 N +ATOM 1633 CZ ARG A 179 -17.064 -13.005 4.755 1.00 26.91 1 C +ATOM 1634 NH1 ARG A 179 -17.282 -11.958 3.953 1.00 26.55 1 N +ATOM 1635 NH2 ARG A 179 -17.641 -12.998 5.972 1.00 21.37 1 N +ATOM 1636 H ARG A 179 -12.325 -13.201 -0.661 1.00 0.00 1 H +ATOM 1637 HA ARG A 179 -13.058 -11.357 1.409 1.00 0.00 1 H +ATOM 1638 HB2 ARG A 179 -14.588 -13.040 0.873 1.00 0.00 1 H +ATOM 1639 HB3 ARG A 179 -13.539 -14.180 1.387 1.00 0.00 1 H +ATOM 1640 HG2 ARG A 179 -13.785 -13.422 3.589 1.00 0.00 1 H +ATOM 1641 HG3 ARG A 179 -14.822 -12.269 3.079 1.00 0.00 1 H +ATOM 1642 HD2 ARG A 179 -16.290 -13.959 2.337 1.00 0.00 1 H +ATOM 1643 HD3 ARG A 179 -15.270 -15.080 2.948 1.00 0.00 1 H +ATOM 1644 HE ARG A 179 -16.150 -14.789 5.024 1.00 0.00 1 H +ATOM 1645 HH11 ARG A 179 -16.880 -11.948 3.038 1.00 0.00 1 H +ATOM 1646 HH12 ARG A 179 -17.842 -11.197 4.268 1.00 0.00 1 H +ATOM 1647 HH21 ARG A 179 -17.495 -13.789 6.570 1.00 0.00 1 H +ATOM 1648 HH22 ARG A 179 -18.192 -12.231 6.257 1.00 0.00 1 H +ATOM 1649 N LYS A 180 -10.760 -13.517 2.199 1.00 9.77 1 N +ATOM 1650 CA LYS A 180 -9.610 -13.724 3.126 1.00 9.68 1 C +ATOM 1651 C LYS A 180 -8.813 -12.460 3.398 1.00 11.65 1 C +ATOM 1652 O LYS A 180 -8.323 -12.222 4.549 1.00 12.63 1 O +ATOM 1653 CB LYS A 180 -8.696 -14.852 2.497 1.00 10.54 1 C +ATOM 1654 CG LYS A 180 -7.431 -15.014 3.259 1.00 12.26 1 C +ATOM 1655 CD LYS A 180 -6.432 -15.901 2.505 1.00 14.98 1 C +ATOM 1656 CE LYS A 180 -5.255 -16.238 3.436 1.00 18.01 1 C +ATOM 1657 NZ LYS A 180 -4.208 -16.931 2.665 1.00 22.74 1 N +ATOM 1658 H LYS A 180 -10.949 -14.109 1.391 1.00 0.00 1 H +ATOM 1659 HA LYS A 180 -9.980 -14.080 4.002 1.00 0.00 1 H +ATOM 1660 HB2 LYS A 180 -9.222 -15.685 2.525 1.00 0.00 1 H +ATOM 1661 HB3 LYS A 180 -8.505 -14.572 1.570 1.00 0.00 1 H +ATOM 1662 HG2 LYS A 180 -7.000 -14.121 3.407 1.00 0.00 1 H +ATOM 1663 HG3 LYS A 180 -7.614 -15.441 4.147 1.00 0.00 1 H +ATOM 1664 HD2 LYS A 180 -6.877 -16.738 2.250 1.00 0.00 1 H +ATOM 1665 HD3 LYS A 180 -6.086 -15.407 1.731 1.00 0.00 1 H +ATOM 1666 HE2 LYS A 180 -4.898 -15.390 3.809 1.00 0.00 1 H +ATOM 1667 HE3 LYS A 180 -5.589 -16.827 4.163 1.00 0.00 1 H +ATOM 1668 HZ1 LYS A 180 -4.040 -17.837 3.060 1.00 0.00 1 H +ATOM 1669 HZ2 LYS A 180 -4.502 -17.036 1.713 1.00 0.00 1 H +ATOM 1670 HZ3 LYS A 180 -3.360 -16.398 2.690 1.00 0.00 1 H +ATOM 1671 N LEU A 181 -8.581 -11.683 2.346 1.00 9.46 1 N +ATOM 1672 CA LEU A 181 -7.739 -10.464 2.329 1.00 11.63 1 C +ATOM 1673 C LEU A 181 -8.462 -9.137 2.570 1.00 10.60 1 C +ATOM 1674 O LEU A 181 -7.867 -8.020 2.500 1.00 13.09 1 O +ATOM 1675 CB LEU A 181 -6.953 -10.371 0.991 1.00 13.42 1 C +ATOM 1676 CG LEU A 181 -6.151 -11.598 0.645 1.00 10.70 1 C +ATOM 1677 CD1 LEU A 181 -5.490 -11.456 -0.793 1.00 13.64 1 C +ATOM 1678 CD2 LEU A 181 -5.047 -11.808 1.702 1.00 12.67 1 C +ATOM 1679 H LEU A 181 -9.073 -12.019 1.461 1.00 0.00 1 H +ATOM 1680 HA LEU A 181 -7.021 -10.573 3.053 1.00 0.00 1 H +ATOM 1681 HB2 LEU A 181 -7.620 -10.219 0.275 1.00 0.00 1 H +ATOM 1682 HB3 LEU A 181 -6.335 -9.603 1.072 1.00 0.00 1 H +ATOM 1683 HG LEU A 181 -6.735 -12.405 0.624 1.00 0.00 1 H +ATOM 1684 HD11 LEU A 181 -4.896 -10.664 -0.774 1.00 0.00 1 H +ATOM 1685 HD12 LEU A 181 -4.977 -12.283 -0.971 1.00 0.00 1 H +ATOM 1686 HD13 LEU A 181 -6.221 -11.340 -1.450 1.00 0.00 1 H +ATOM 1687 HD21 LEU A 181 -5.473 -11.926 2.596 1.00 0.00 1 H +ATOM 1688 HD22 LEU A 181 -4.522 -12.622 1.465 1.00 0.00 1 H +ATOM 1689 HD23 LEU A 181 -4.451 -11.009 1.711 1.00 0.00 1 H +ATOM 1690 N GLY A 182 -9.779 -9.218 2.880 1.00 11.80 1 N +ATOM 1691 CA GLY A 182 -10.513 -8.006 3.206 1.00 13.47 1 C +ATOM 1692 C GLY A 182 -10.961 -7.221 1.989 1.00 14.13 1 C +ATOM 1693 O GLY A 182 -11.114 -6.018 2.099 1.00 15.45 1 O +ATOM 1694 H GLY A 182 -10.172 -10.159 2.861 1.00 0.00 1 H +ATOM 1695 HA2 GLY A 182 -11.329 -8.250 3.766 1.00 0.00 1 H +ATOM 1696 HA3 GLY A 182 -9.930 -7.410 3.793 1.00 0.00 1 H +ATOM 1697 N LYS A 183 -11.052 -7.906 0.823 1.00 12.88 1 N +ATOM 1698 CA LYS A 183 -11.454 -7.279 -0.423 1.00 13.43 1 C +ATOM 1699 C LYS A 183 -12.928 -7.698 -0.699 1.00 13.95 1 C +ATOM 1700 O LYS A 183 -13.338 -8.801 -0.335 1.00 14.15 1 O +ATOM 1701 CB LYS A 183 -10.560 -7.845 -1.540 1.00 12.69 1 C +ATOM 1702 CG LYS A 183 -9.159 -7.439 -1.417 1.00 12.62 1 C +ATOM 1703 CD LYS A 183 -8.317 -8.071 -2.587 1.00 12.62 1 C +ATOM 1704 CE LYS A 183 -6.838 -8.070 -2.352 1.00 13.16 1 C +ATOM 1705 NZ LYS A 183 -6.372 -6.639 -2.649 1.00 16.93 1 N +ATOM 1706 H LYS A 183 -10.807 -8.915 0.913 1.00 0.00 1 H +ATOM 1707 HA LYS A 183 -11.430 -6.293 -0.328 1.00 0.00 1 H +ATOM 1708 HB2 LYS A 183 -10.632 -8.841 -1.497 1.00 0.00 1 H +ATOM 1709 HB3 LYS A 183 -10.936 -7.521 -2.409 1.00 0.00 1 H +ATOM 1710 HG2 LYS A 183 -9.057 -6.452 -1.493 1.00 0.00 1 H +ATOM 1711 HG3 LYS A 183 -8.757 -7.764 -0.568 1.00 0.00 1 H +ATOM 1712 HD2 LYS A 183 -8.642 -9.013 -2.705 1.00 0.00 1 H +ATOM 1713 HD3 LYS A 183 -8.530 -7.548 -3.417 1.00 0.00 1 H +ATOM 1714 HE2 LYS A 183 -6.638 -8.265 -1.416 1.00 0.00 1 H +ATOM 1715 HE3 LYS A 183 -6.389 -8.670 -2.978 1.00 0.00 1 H +ATOM 1716 HZ1 LYS A 183 -6.069 -6.603 -3.593 1.00 0.00 1 H +ATOM 1717 HZ2 LYS A 183 -7.140 -6.028 -2.502 1.00 0.00 1 H +ATOM 1718 HZ3 LYS A 183 -5.626 -6.423 -2.031 1.00 0.00 1 H +ATOM 1719 N PRO A 184 -13.687 -6.867 -1.383 1.00 16.66 1 N +ATOM 1720 CA PRO A 184 -15.111 -7.285 -1.620 1.00 16.80 1 C +ATOM 1721 C PRO A 184 -15.217 -8.372 -2.684 1.00 15.27 1 C +ATOM 1722 O PRO A 184 -14.237 -8.611 -3.435 1.00 15.92 1 O +ATOM 1723 CB PRO A 184 -15.795 -6.014 -2.210 1.00 17.79 1 C +ATOM 1724 CG PRO A 184 -14.724 -5.014 -2.444 1.00 19.07 1 C +ATOM 1725 CD PRO A 184 -13.366 -5.537 -1.915 1.00 17.78 1 C +ATOM 1726 HA PRO A 184 -15.526 -7.580 -0.752 1.00 0.00 1 H +ATOM 1727 HB2 PRO A 184 -16.272 -6.254 -3.069 1.00 0.00 1 H +ATOM 1728 HB3 PRO A 184 -16.488 -5.669 -1.560 1.00 0.00 1 H +ATOM 1729 HG2 PRO A 184 -14.635 -4.798 -3.440 1.00 0.00 1 H +ATOM 1730 HG3 PRO A 184 -14.944 -4.127 -1.984 1.00 0.00 1 H +ATOM 1731 HD2 PRO A 184 -12.705 -5.594 -2.659 1.00 0.00 1 H +ATOM 1732 HD3 PRO A 184 -13.019 -4.934 -1.199 1.00 0.00 1 H +ATOM 1733 N ASP A 185 -16.400 -8.983 -2.748 1.00 16.08 1 N +ATOM 1734 CA ASP A 185 -16.721 -10.004 -3.724 1.00 16.90 1 C +ATOM 1735 C ASP A 185 -16.883 -9.394 -5.075 1.00 16.10 1 C +ATOM 1736 O ASP A 185 -17.448 -8.319 -5.218 1.00 17.80 1 O +ATOM 1737 CB ASP A 185 -18.043 -10.776 -3.384 1.00 17.01 1 C +ATOM 1738 CG ASP A 185 -17.858 -11.950 -2.393 1.00 22.49 1 C +ATOM 1739 OD1 ASP A 185 -16.743 -12.540 -2.201 1.00 21.29 1 O +ATOM 1740 OD2 ASP A 185 -18.900 -12.310 -1.764 1.00 26.55 1 O +ATOM 1741 H ASP A 185 -17.084 -8.653 -2.019 1.00 0.00 1 H +ATOM 1742 HA ASP A 185 -15.934 -10.633 -3.764 1.00 0.00 1 H +ATOM 1743 HB2 ASP A 185 -18.675 -10.122 -2.984 1.00 0.00 1 H +ATOM 1744 HB3 ASP A 185 -18.405 -11.135 -4.235 1.00 0.00 1 H +ATOM 1745 N PHE A 186 -16.335 -10.083 -6.065 1.00 13.15 1 N +ATOM 1746 CA PHE A 186 -16.613 -9.736 -7.435 1.00 13.83 1 C +ATOM 1747 C PHE A 186 -17.886 -10.427 -7.823 1.00 12.58 1 C +ATOM 1748 O PHE A 186 -18.138 -11.574 -7.489 1.00 15.40 1 O +ATOM 1749 CB PHE A 186 -15.440 -10.200 -8.292 1.00 12.90 1 C +ATOM 1750 CG PHE A 186 -15.513 -9.754 -9.692 1.00 13.08 1 C +ATOM 1751 CD1 PHE A 186 -14.978 -8.499 -10.051 1.00 13.30 1 C +ATOM 1752 CD2 PHE A 186 -16.107 -10.555 -10.663 1.00 16.02 1 C +ATOM 1753 CE1 PHE A 186 -14.995 -8.104 -11.362 1.00 16.98 1 C +ATOM 1754 CE2 PHE A 186 -16.153 -10.117 -12.007 1.00 13.66 1 C +ATOM 1755 CZ PHE A 186 -15.598 -8.941 -12.339 1.00 14.72 1 C +ATOM 1756 H PHE A 186 -15.717 -10.858 -5.772 1.00 0.00 1 H +ATOM 1757 HA PHE A 186 -16.790 -8.755 -7.461 1.00 0.00 1 H +ATOM 1758 HB2 PHE A 186 -14.612 -9.836 -7.884 1.00 0.00 1 H +ATOM 1759 HB3 PHE A 186 -15.433 -11.192 -8.273 1.00 0.00 1 H +ATOM 1760 HD1 PHE A 186 -14.595 -7.918 -9.349 1.00 0.00 1 H +ATOM 1761 HD2 PHE A 186 -16.499 -11.432 -10.424 1.00 0.00 1 H +ATOM 1762 HE1 PHE A 186 -14.590 -7.233 -11.647 1.00 0.00 1 H +ATOM 1763 HE2 PHE A 186 -16.612 -10.714 -12.686 1.00 0.00 1 H +ATOM 1764 HZ PHE A 186 -15.589 -8.610 -13.297 1.00 0.00 1 H +ATOM 1765 N ASP A 187 -18.754 -9.708 -8.528 1.00 13.85 1 N +ATOM 1766 CA ASP A 187 -20.019 -10.290 -8.963 1.00 13.76 1 C +ATOM 1767 C ASP A 187 -19.790 -11.291 -10.105 1.00 13.28 1 C +ATOM 1768 O ASP A 187 -19.347 -10.891 -11.197 1.00 13.06 1 O +ATOM 1769 CB ASP A 187 -20.946 -9.143 -9.366 1.00 14.31 1 C +ATOM 1770 CG ASP A 187 -22.257 -9.601 -9.923 1.00 14.94 1 C +ATOM 1771 OD1 ASP A 187 -22.421 -10.799 -10.247 1.00 16.95 1 O +ATOM 1772 OD2 ASP A 187 -23.126 -8.687 -9.980 1.00 17.87 1 O +ATOM 1773 H ASP A 187 -18.465 -8.740 -8.732 1.00 0.00 1 H +ATOM 1774 HA ASP A 187 -20.392 -10.813 -8.190 1.00 0.00 1 H +ATOM 1775 HB2 ASP A 187 -21.111 -8.587 -8.552 1.00 0.00 1 H +ATOM 1776 HB3 ASP A 187 -20.470 -8.596 -10.053 1.00 0.00 1 H +ATOM 1777 N SEC A 188 -19.965 -12.576 -9.828 1.00 12.66 1 N +ATOM 1778 CA SEC A 188 -19.639 -13.630 -10.775 1.00 14.26 1 C +ATOM 1779 CB SEC A 188 -19.785 -15.025 -10.148 1.00 13.68 1 C +ATOM 1780 SE SEC A 188 -18.377 -15.248 -8.781 0.94 14.35 1 SE +ATOM 1781 C SEC A 188 -20.444 -13.534 -12.054 1.00 14.08 1 C +ATOM 1782 O SEC A 188 -20.053 -14.130 -13.076 1.00 13.32 1 O +ATOM 1783 H SEC A 188 -20.354 -12.770 -8.879 1.00 0.00 1 H +ATOM 1784 HA SEC A 188 -18.560 -13.583 -11.036 1.00 0.00 1 H +ATOM 1785 H10 SEC A 188 -20.747 -15.084 -9.675 1.00 0.00 1 H +ATOM 1786 H11 SEC A 188 -19.585 -15.736 -10.932 1.00 0.00 1 H +ATOM 1787 H12 SEC A 188 -17.983 -16.746 -8.719 1.00 0.00 1 H +ATOM 1788 N SER A 189 -21.552 -12.788 -12.019 1.00 13.42 1 N +ATOM 1789 CA SER A 189 -22.401 -12.655 -13.229 1.00 14.79 1 C +ATOM 1790 C SER A 189 -21.644 -11.841 -14.268 1.00 15.34 1 C +ATOM 1791 O SER A 189 -22.003 -11.877 -15.470 1.00 15.45 1 O +ATOM 1792 CB SER A 189 -23.774 -12.036 -12.866 1.00 13.76 1 C +ATOM 1793 OG SER A 189 -23.659 -10.676 -12.646 1.00 16.81 1 O +ATOM 1794 H SER A 189 -21.760 -12.334 -11.127 1.00 0.00 1 H +ATOM 1795 HA SER A 189 -22.551 -13.569 -13.593 1.00 0.00 1 H +ATOM 1796 HB2 SER A 189 -24.396 -12.212 -13.625 1.00 0.00 1 H +ATOM 1797 HB3 SER A 189 -24.104 -12.492 -12.043 1.00 0.00 1 H +ATOM 1798 HG SER A 189 -23.179 -10.500 -11.781 1.00 0.00 1 H +ATOM 1799 N LYS A 190 -20.645 -11.075 -13.814 1.00 13.97 1 N +ATOM 1800 CA LYS A 190 -19.834 -10.194 -14.662 1.00 15.06 1 C +ATOM 1801 C LYS A 190 -18.618 -10.873 -15.299 1.00 15.03 1 C +ATOM 1802 O LYS A 190 -17.883 -10.244 -16.063 1.00 13.72 1 O +ATOM 1803 CB LYS A 190 -19.435 -8.930 -13.874 1.00 16.78 1 C +ATOM 1804 CG LYS A 190 -20.627 -8.173 -13.276 1.00 20.13 1 C +ATOM 1805 CD LYS A 190 -21.839 -8.239 -14.287 1.00 27.26 1 C +ATOM 1806 CE LYS A 190 -23.121 -7.576 -13.743 1.00 31.77 1 C +ATOM 1807 NZ LYS A 190 -24.258 -8.352 -14.180 1.00 28.76 1 N +ATOM 1808 H LYS A 190 -20.487 -11.160 -12.777 1.00 0.00 1 H +ATOM 1809 HA LYS A 190 -20.426 -9.830 -15.408 1.00 0.00 1 H +ATOM 1810 HB2 LYS A 190 -18.836 -9.205 -13.130 1.00 0.00 1 H +ATOM 1811 HB3 LYS A 190 -18.956 -8.317 -14.494 1.00 0.00 1 H +ATOM 1812 HG2 LYS A 190 -20.911 -8.604 -12.440 1.00 0.00 1 H +ATOM 1813 HG3 LYS A 190 -20.394 -7.227 -13.149 1.00 0.00 1 H +ATOM 1814 HD2 LYS A 190 -21.563 -7.771 -15.119 1.00 0.00 1 H +ATOM 1815 HD3 LYS A 190 -22.026 -9.197 -14.472 1.00 0.00 1 H +ATOM 1816 HE2 LYS A 190 -23.060 -7.563 -12.752 1.00 0.00 1 H +ATOM 1817 HE3 LYS A 190 -23.162 -6.652 -14.103 1.00 0.00 1 H +ATOM 1818 HZ1 LYS A 190 -24.150 -8.627 -15.143 1.00 0.00 1 H +ATOM 1819 HZ2 LYS A 190 -24.354 -9.185 -13.621 1.00 0.00 1 H +ATOM 1820 HZ3 LYS A 190 -25.106 -7.815 -14.097 1.00 0.00 1 H +ATOM 1821 N VAL A 191 -18.405 -12.170 -15.031 1.00 13.88 1 N +ATOM 1822 CA VAL A 191 -17.096 -12.754 -15.474 1.00 16.53 1 C +ATOM 1823 C VAL A 191 -16.905 -12.791 -17.002 1.00 14.19 1 C +ATOM 1824 O VAL A 191 -15.763 -12.593 -17.494 1.00 15.19 1 O +ATOM 1825 CB VAL A 191 -16.796 -14.155 -14.935 1.00 15.16 1 C +ATOM 1826 CG1 VAL A 191 -16.660 -14.137 -13.410 1.00 18.97 1 C +ATOM 1827 CG2 VAL A 191 -17.779 -15.173 -15.461 1.00 20.04 1 C +ATOM 1828 H VAL A 191 -19.122 -12.673 -14.555 1.00 0.00 1 H +ATOM 1829 HA VAL A 191 -16.362 -12.175 -15.080 1.00 0.00 1 H +ATOM 1830 HB VAL A 191 -15.913 -14.443 -15.296 1.00 0.00 1 H +ATOM 1831 HG11 VAL A 191 -16.005 -14.836 -13.129 1.00 0.00 1 H +ATOM 1832 HG12 VAL A 191 -16.338 -13.238 -13.119 1.00 0.00 1 H +ATOM 1833 HG13 VAL A 191 -17.550 -14.325 -12.998 1.00 0.00 1 H +ATOM 1834 HG21 VAL A 191 -17.973 -14.986 -16.426 1.00 0.00 1 H +ATOM 1835 HG22 VAL A 191 -17.390 -16.092 -15.373 1.00 0.00 1 H +ATOM 1836 HG23 VAL A 191 -18.630 -15.121 -14.935 1.00 0.00 1 H +ATOM 1837 N ASP A 192 -17.980 -12.988 -17.759 1.00 14.49 1 N +ATOM 1838 CA ASP A 192 -17.792 -13.052 -19.235 1.00 14.69 1 C +ATOM 1839 C ASP A 192 -17.500 -11.646 -19.769 1.00 14.88 1 C +ATOM 1840 O ASP A 192 -16.651 -11.484 -20.687 1.00 16.59 1 O +ATOM 1841 CB ASP A 192 -19.005 -13.582 -19.982 1.00 16.97 1 C +ATOM 1842 CG ASP A 192 -19.446 -15.091 -19.625 1.00 20.64 1 C +ATOM 1843 OD1 ASP A 192 -18.763 -15.879 -18.910 1.00 22.72 1 O +ATOM 1844 OD2 ASP A 192 -20.593 -15.431 -20.051 1.00 26.46 1 O +ATOM 1845 H ASP A 192 -18.867 -13.084 -17.293 1.00 0.00 1 H +ATOM 1846 HA ASP A 192 -16.979 -13.606 -19.396 1.00 0.00 1 H +ATOM 1847 HB2 ASP A 192 -19.799 -13.010 -19.781 1.00 0.00 1 H +ATOM 1848 HB3 ASP A 192 -18.825 -13.574 -20.964 1.00 0.00 1 H +ATOM 1849 N GLU A 193 -18.184 -10.635 -19.276 1.00 12.57 1 N +ATOM 1850 CA GLU A 193 -17.899 -9.232 -19.601 1.00 14.03 1 C +ATOM 1851 C GLU A 193 -16.478 -8.834 -19.234 1.00 14.23 1 C +ATOM 1852 O GLU A 193 -15.729 -8.335 -20.065 1.00 15.82 1 O +ATOM 1853 CB GLU A 193 -18.890 -8.302 -18.937 1.00 13.89 1 C +ATOM 1854 CG GLU A 193 -20.209 -8.346 -19.693 1.00 16.95 1 C +ATOM 1855 CD GLU A 193 -21.268 -7.641 -18.960 1.00 16.86 1 C +ATOM 1856 OE1 GLU A 193 -21.464 -6.422 -19.212 1.00 19.19 1 O +ATOM 1857 OE2 GLU A 193 -21.867 -8.216 -18.046 1.00 19.28 1 O +ATOM 1858 H GLU A 193 -18.960 -10.910 -18.623 1.00 0.00 1 H +ATOM 1859 HA GLU A 193 -18.048 -9.083 -20.591 1.00 0.00 1 H +ATOM 1860 HB2 GLU A 193 -19.056 -8.622 -18.039 1.00 0.00 1 H +ATOM 1861 HB3 GLU A 193 -18.549 -7.399 -18.995 1.00 0.00 1 H +ATOM 1862 HG2 GLU A 193 -20.069 -7.902 -20.558 1.00 0.00 1 H +ATOM 1863 HG3 GLU A 193 -20.463 -9.289 -19.792 1.00 0.00 1 H +ATOM 1864 N ARG A 194 -16.145 -9.081 -17.989 1.00 13.58 1 N +ATOM 1865 CA ARG A 194 -14.810 -8.732 -17.491 1.00 11.76 1 C +ATOM 1866 C ARG A 194 -13.607 -9.344 -18.237 1.00 12.53 1 C +ATOM 1867 O ARG A 194 -12.603 -8.655 -18.504 1.00 13.08 1 O +ATOM 1868 CB ARG A 194 -14.723 -9.163 -15.998 1.00 12.30 1 C +ATOM 1869 CG ARG A 194 -13.374 -8.898 -15.285 1.00 14.92 1 C +ATOM 1870 CD ARG A 194 -12.979 -7.435 -15.344 1.00 11.27 1 C +ATOM 1871 NE ARG A 194 -11.614 -7.191 -14.787 1.00 13.41 1 N +ATOM 1872 CZ ARG A 194 -10.495 -7.252 -15.504 1.00 13.82 1 C +ATOM 1873 NH1 ARG A 194 -10.510 -7.601 -16.797 1.00 13.38 1 N +ATOM 1874 NH2 ARG A 194 -9.314 -6.936 -14.961 1.00 13.90 1 N +ATOM 1875 H ARG A 194 -16.870 -9.525 -17.405 1.00 0.00 1 H +ATOM 1876 HA ARG A 194 -14.712 -7.708 -17.522 1.00 0.00 1 H +ATOM 1877 HB2 ARG A 194 -15.433 -8.671 -15.495 1.00 0.00 1 H +ATOM 1878 HB3 ARG A 194 -14.902 -10.145 -15.951 1.00 0.00 1 H +ATOM 1879 HG2 ARG A 194 -13.459 -9.168 -14.330 1.00 0.00 1 H +ATOM 1880 HG3 ARG A 194 -12.666 -9.437 -15.732 1.00 0.00 1 H +ATOM 1881 HD2 ARG A 194 -12.987 -7.140 -16.294 1.00 0.00 1 H +ATOM 1882 HD3 ARG A 194 -13.633 -6.906 -14.812 1.00 0.00 1 H +ATOM 1883 HE ARG A 194 -11.552 -6.969 -13.814 1.00 0.00 1 H +ATOM 1884 HH11 ARG A 194 -11.380 -7.802 -17.242 1.00 0.00 1 H +ATOM 1885 HH12 ARG A 194 -9.655 -7.657 -17.306 1.00 0.00 1 H +ATOM 1886 HH21 ARG A 194 -9.294 -6.632 -14.004 1.00 0.00 1 H +ATOM 1887 HH22 ARG A 194 -8.483 -7.000 -15.493 1.00 0.00 1 H +ATOM 1888 N TRP A 195 -13.721 -10.643 -18.553 1.00 12.13 1 N +ATOM 1889 CA TRP A 195 -12.550 -11.324 -19.066 1.00 12.57 1 C +ATOM 1890 C TRP A 195 -12.609 -11.686 -20.522 1.00 15.02 1 C +ATOM 1891 O TRP A 195 -11.565 -12.075 -21.071 1.00 18.52 1 O +ATOM 1892 CB TRP A 195 -12.200 -12.520 -18.192 1.00 13.42 1 C +ATOM 1893 CG TRP A 195 -11.777 -12.118 -16.789 1.00 11.34 1 C +ATOM 1894 CD1 TRP A 195 -12.479 -12.220 -15.564 1.00 10.97 1 C +ATOM 1895 CD2 TRP A 195 -10.564 -11.453 -16.445 1.00 13.39 1 C +ATOM 1896 NE1 TRP A 195 -11.726 -11.710 -14.517 1.00 11.35 1 N +ATOM 1897 CE2 TRP A 195 -10.556 -11.229 -15.030 1.00 11.96 1 C +ATOM 1898 CE3 TRP A 195 -9.485 -10.995 -17.210 1.00 12.11 1 C +ATOM 1899 CZ2 TRP A 195 -9.502 -10.581 -14.391 1.00 10.20 1 C +ATOM 1900 CZ3 TRP A 195 -8.434 -10.411 -16.587 1.00 12.40 1 C +ATOM 1901 CH2 TRP A 195 -8.437 -10.184 -15.177 1.00 9.61 1 C +ATOM 1902 H TRP A 195 -14.633 -11.060 -18.407 1.00 0.00 1 H +ATOM 1903 HA TRP A 195 -11.749 -10.696 -18.934 1.00 0.00 1 H +ATOM 1904 HB2 TRP A 195 -12.993 -13.101 -18.094 1.00 0.00 1 H +ATOM 1905 HB3 TRP A 195 -11.439 -13.009 -18.590 1.00 0.00 1 H +ATOM 1906 HD1 TRP A 195 -13.389 -12.608 -15.483 1.00 0.00 1 H +ATOM 1907 HE1 TRP A 195 -11.998 -11.700 -13.563 1.00 0.00 1 H +ATOM 1908 HE3 TRP A 195 -9.498 -11.103 -18.209 1.00 0.00 1 H +ATOM 1909 HZ2 TRP A 195 -9.524 -10.414 -13.405 1.00 0.00 1 H +ATOM 1910 HZ3 TRP A 195 -7.630 -10.125 -17.106 1.00 0.00 1 H +ATOM 1911 HH2 TRP A 195 -7.652 -9.732 -14.770 1.00 0.00 1 H +ATOM 1912 N ARG A 196 -13.772 -11.643 -21.143 1.00 13.63 1 N +ATOM 1913 CA ARG A 196 -13.758 -12.007 -22.575 1.00 14.36 1 C +ATOM 1914 C ARG A 196 -14.470 -10.972 -23.496 1.00 14.48 1 C +ATOM 1915 O ARG A 196 -13.869 -10.512 -24.491 1.00 16.05 1 O +ATOM 1916 CB ARG A 196 -14.430 -13.323 -22.751 1.00 12.99 1 C +ATOM 1917 CG ARG A 196 -14.378 -13.834 -24.218 1.00 14.96 1 C +ATOM 1918 CD ARG A 196 -15.074 -15.182 -24.401 1.00 24.83 1 C +ATOM 1919 NE ARG A 196 -16.505 -14.909 -24.676 1.00 33.07 1 N +ATOM 1920 CZ ARG A 196 -17.552 -15.772 -24.703 1.00 37.59 1 C +ATOM 1921 NH1 ARG A 196 -17.446 -17.076 -24.403 1.00 36.37 1 N +ATOM 1922 NH2 ARG A 196 -18.757 -15.302 -25.027 1.00 37.30 1 N +ATOM 1923 H ARG A 196 -14.580 -11.373 -20.624 1.00 0.00 1 H +ATOM 1924 HA ARG A 196 -12.794 -12.084 -22.880 1.00 0.00 1 H +ATOM 1925 HB2 ARG A 196 -13.980 -14.010 -22.195 1.00 0.00 1 H +ATOM 1926 HB3 ARG A 196 -15.389 -13.249 -22.511 1.00 0.00 1 H +ATOM 1927 HG2 ARG A 196 -14.827 -13.164 -24.805 1.00 0.00 1 H +ATOM 1928 HG3 ARG A 196 -13.423 -13.934 -24.487 1.00 0.00 1 H +ATOM 1929 HD2 ARG A 196 -14.680 -15.633 -25.170 1.00 0.00 1 H +ATOM 1930 HD3 ARG A 196 -14.997 -15.685 -23.569 1.00 0.00 1 H +ATOM 1931 HE ARG A 196 -16.745 -13.922 -24.877 1.00 0.00 1 H +ATOM 1932 HH11 ARG A 196 -16.542 -17.417 -24.126 1.00 0.00 1 H +ATOM 1933 HH12 ARG A 196 -18.229 -17.668 -24.453 1.00 0.00 1 H +ATOM 1934 HH21 ARG A 196 -18.883 -14.332 -25.225 1.00 0.00 1 H +ATOM 1935 HH22 ARG A 196 -19.539 -15.927 -25.071 1.00 0.00 1 H +ATOM 1936 N ASP A 197 -15.698 -10.617 -23.131 1.00 14.00 1 N +ATOM 1937 CA ASP A 197 -16.569 -9.946 -24.080 1.00 15.95 1 C +ATOM 1938 C ASP A 197 -16.516 -8.408 -23.992 1.00 17.65 1 C +ATOM 1939 O ASP A 197 -16.837 -7.717 -24.955 1.00 20.30 1 O +ATOM 1940 CB ASP A 197 -17.994 -10.415 -23.887 1.00 18.82 1 C +ATOM 1941 CG ASP A 197 -18.181 -11.899 -24.133 1.00 16.11 1 C +ATOM 1942 OD1 ASP A 197 -17.493 -12.524 -24.960 1.00 20.69 1 O +ATOM 1943 OD2 ASP A 197 -19.027 -12.485 -23.451 1.00 20.82 1 O +ATOM 1944 H ASP A 197 -15.959 -10.850 -22.166 1.00 0.00 1 H +ATOM 1945 HA ASP A 197 -16.250 -10.191 -25.014 1.00 0.00 1 H +ATOM 1946 HB2 ASP A 197 -18.267 -10.214 -22.947 1.00 0.00 1 H +ATOM 1947 HB3 ASP A 197 -18.579 -9.913 -24.521 1.00 0.00 1 H +ATOM 1948 N GLY A 198 -16.067 -7.864 -22.861 1.00 15.63 1 N +ATOM 1949 CA GLY A 198 -16.170 -6.464 -22.607 1.00 17.49 1 C +ATOM 1950 C GLY A 198 -17.542 -6.123 -22.067 1.00 18.33 1 C +ATOM 1951 O GLY A 198 -18.584 -6.791 -22.377 1.00 18.00 1 O +ATOM 1952 H GLY A 198 -15.643 -8.552 -22.199 1.00 0.00 1 H +ATOM 1953 HA2 GLY A 198 -15.472 -6.179 -21.936 1.00 0.00 1 H +ATOM 1954 HA3 GLY A 198 -16.012 -5.943 -23.457 1.00 0.00 1 H +ATOM 1955 N TRP A 199 -17.555 -5.029 -21.330 1.00 18.77 1 N +ATOM 1956 CA TRP A 199 -18.783 -4.576 -20.693 1.00 21.08 1 C +ATOM 1957 C TRP A 199 -19.839 -4.270 -21.767 1.00 22.01 1 C +ATOM 1958 O TRP A 199 -19.551 -3.691 -22.816 1.00 21.81 1 O +ATOM 1959 CB TRP A 199 -18.492 -3.375 -19.816 1.00 19.91 1 C +ATOM 1960 CG TRP A 199 -17.473 -3.689 -18.841 1.00 20.38 1 C +ATOM 1961 CD1 TRP A 199 -16.172 -3.319 -18.855 1.00 20.02 1 C +ATOM 1962 CD2 TRP A 199 -17.655 -4.510 -17.683 1.00 19.52 1 C +ATOM 1963 NE1 TRP A 199 -15.544 -3.810 -17.763 1.00 16.70 1 N +ATOM 1964 CE2 TRP A 199 -16.408 -4.572 -17.030 1.00 18.02 1 C +ATOM 1965 CE3 TRP A 199 -18.758 -5.189 -17.141 1.00 21.64 1 C +ATOM 1966 CZ2 TRP A 199 -16.214 -5.292 -15.843 1.00 19.19 1 C +ATOM 1967 CZ3 TRP A 199 -18.578 -5.944 -15.942 1.00 25.62 1 C +ATOM 1968 CH2 TRP A 199 -17.306 -5.952 -15.294 1.00 18.25 1 C +ATOM 1969 H TRP A 199 -16.650 -4.537 -21.246 1.00 0.00 1 H +ATOM 1970 HA TRP A 199 -19.138 -5.325 -20.133 1.00 0.00 1 H +ATOM 1971 HB2 TRP A 199 -18.167 -2.639 -20.389 1.00 0.00 1 H +ATOM 1972 HB3 TRP A 199 -19.321 -3.125 -19.340 1.00 0.00 1 H +ATOM 1973 HD1 TRP A 199 -15.740 -2.763 -19.570 1.00 0.00 1 H +ATOM 1974 HE1 TRP A 199 -14.578 -3.644 -17.516 1.00 0.00 1 H +ATOM 1975 HE3 TRP A 199 -19.652 -5.158 -17.564 1.00 0.00 1 H +ATOM 1976 HZ2 TRP A 199 -15.309 -5.324 -15.411 1.00 0.00 1 H +ATOM 1977 HZ3 TRP A 199 -19.328 -6.449 -15.577 1.00 0.00 1 H +ATOM 1978 HH2 TRP A 199 -17.214 -6.441 -14.436 1.00 0.00 1 H +ATOM 1979 N LYS A 200 -21.072 -4.684 -21.508 1.00 23.89 1 N +ATOM 1980 CA LYS A 200 -22.149 -4.454 -22.486 1.00 24.18 1 C +ATOM 1981 C LYS A 200 -22.418 -2.981 -22.886 1.00 25.39 1 C +ATOM 1982 O LYS A 200 -22.885 -2.714 -24.032 1.00 26.09 1 O +ATOM 1983 CB LYS A 200 -23.393 -5.176 -22.007 1.00 24.42 1 C +ATOM 1984 CG LYS A 200 -23.265 -6.641 -22.272 1.00 22.08 1 C +ATOM 1985 CD LYS A 200 -24.207 -7.454 -21.397 1.00 22.28 1 C +ATOM 1986 CE LYS A 200 -24.354 -8.851 -21.937 1.00 25.00 1 C +ATOM 1987 NZ LYS A 200 -25.185 -9.685 -21.055 1.00 24.74 1 N +ATOM 1988 H LYS A 200 -21.209 -5.158 -20.609 1.00 0.00 1 H +ATOM 1989 HA LYS A 200 -21.926 -4.976 -23.342 1.00 0.00 1 H +ATOM 1990 HB2 LYS A 200 -23.483 -5.030 -21.037 1.00 0.00 1 H +ATOM 1991 HB3 LYS A 200 -24.168 -4.824 -22.505 1.00 0.00 1 H +ATOM 1992 HG2 LYS A 200 -23.483 -6.832 -23.233 1.00 0.00 1 H +ATOM 1993 HG3 LYS A 200 -22.325 -6.939 -22.087 1.00 0.00 1 H +ATOM 1994 HD2 LYS A 200 -23.830 -7.499 -20.480 1.00 0.00 1 H +ATOM 1995 HD3 LYS A 200 -25.096 -7.014 -21.391 1.00 0.00 1 H +ATOM 1996 HE2 LYS A 200 -24.775 -8.807 -22.849 1.00 0.00 1 H +ATOM 1997 HE3 LYS A 200 -23.442 -9.266 -22.026 1.00 0.00 1 H +ATOM 1998 HZ1 LYS A 200 -25.255 -9.258 -20.151 1.00 0.00 1 H +ATOM 1999 HZ2 LYS A 200 -26.104 -9.782 -21.445 1.00 0.00 1 H +ATOM 2000 HZ3 LYS A 200 -24.772 -10.594 -20.958 1.00 0.00 1 H +ATOM 2001 N ASP A 201 -22.088 -2.040 -21.991 1.00 26.56 1 N +ATOM 2002 CA ASP A 201 -22.152 -0.597 -22.290 1.00 27.02 1 C +ATOM 2003 C ASP A 201 -21.109 -0.051 -23.288 1.00 27.43 1 C +ATOM 2004 O ASP A 201 -21.157 1.141 -23.671 1.00 28.97 1 O +ATOM 2005 CB ASP A 201 -22.119 0.198 -20.963 1.00 27.12 1 C +ATOM 2006 CG ASP A 201 -20.766 0.122 -20.241 1.00 29.18 1 C +ATOM 2007 OD1 ASP A 201 -19.812 -0.552 -20.734 1.00 32.71 1 O +ATOM 2008 OD2 ASP A 201 -20.651 0.771 -19.183 1.00 26.57 1 O +ATOM 2009 H ASP A 201 -21.783 -2.412 -21.067 1.00 0.00 1 H +ATOM 2010 HA ASP A 201 -23.073 -0.422 -22.706 1.00 0.00 1 H +ATOM 2011 HB2 ASP A 201 -22.311 1.149 -21.173 1.00 0.00 1 H +ATOM 2012 HB3 ASP A 201 -22.817 -0.177 -20.366 1.00 0.00 1 H +ATOM 2013 N GLY A 202 -20.148 -0.876 -23.688 1.00 25.99 1 N +ATOM 2014 CA GLY A 202 -19.196 -0.431 -24.705 1.00 25.86 1 C +ATOM 2015 C GLY A 202 -17.938 0.253 -24.212 1.00 24.86 1 C +ATOM 2016 O GLY A 202 -17.124 0.675 -25.034 1.00 26.13 1 O +ATOM 2017 H GLY A 202 -20.133 -1.798 -23.247 1.00 0.00 1 H +ATOM 2018 HA2 GLY A 202 -18.931 -1.244 -25.284 1.00 0.00 1 H +ATOM 2019 HA3 GLY A 202 -19.687 0.200 -25.359 1.00 0.00 1 H +ATOM 2020 N SER A 203 -17.748 0.300 -22.879 1.00 25.28 1 N +ATOM 2021 CA SER A 203 -16.632 1.054 -22.272 1.00 25.22 1 C +ATOM 2022 C SER A 203 -15.250 0.395 -22.501 1.00 26.24 1 C +ATOM 2023 O SER A 203 -14.224 0.951 -22.114 1.00 27.04 1 O +ATOM 2024 CB SER A 203 -16.883 1.386 -20.768 1.00 26.32 1 C +ATOM 2025 OG SER A 203 -17.090 0.222 -19.944 1.00 24.51 1 O +ATOM 2026 H SER A 203 -18.443 -0.231 -22.325 1.00 0.00 1 H +ATOM 2027 HA SER A 203 -16.607 1.969 -22.702 1.00 0.00 1 H +ATOM 2028 HB2 SER A 203 -16.089 1.887 -20.421 1.00 0.00 1 H +ATOM 2029 HB3 SER A 203 -17.695 1.969 -20.707 1.00 0.00 1 H +ATOM 2030 HG SER A 203 -17.998 -0.143 -20.126 1.00 0.00 1 H +ATOM 2031 N SEC A 204 -15.202 -0.739 -23.193 1.00 27.11 1 N +ATOM 2032 CA SEC A 204 -13.906 -1.388 -23.514 1.00 28.01 1 C +ATOM 2033 CB SEC A 204 -13.874 -2.922 -23.336 1.00 25.34 1 C +ATOM 2034 SE SEC A 204 -14.207 -3.197 -21.446 0.94 22.92 1 SE +ATOM 2035 C SEC A 204 -13.440 -1.059 -24.902 1.00 31.04 1 C +ATOM 2036 O SEC A 204 -12.228 -1.135 -25.205 1.00 32.92 1 O +ATOM 2037 H SEC A 204 -16.107 -1.130 -23.486 1.00 0.00 1 H +ATOM 2038 HA SEC A 204 -13.144 -1.052 -22.785 1.00 0.00 1 H +ATOM 2039 H10 SEC A 204 -14.666 -3.336 -23.906 1.00 0.00 1 H +ATOM 2040 H11 SEC A 204 -12.874 -3.222 -23.540 1.00 0.00 1 H +ATOM 2041 H12 SEC A 204 -13.456 -4.529 -21.002 1.00 0.00 1 H +ATOM 2042 N ASP A 205 -14.384 -0.686 -25.755 1.00 34.19 1 N +ATOM 2043 CA ASP A 205 -14.077 -0.186 -27.100 1.00 36.99 1 C +ATOM 2044 C ASP A 205 -13.436 1.207 -27.073 1.00 37.16 1 C +ATOM 2045 O ASP A 205 -13.891 2.082 -26.336 1.00 38.49 1 O +ATOM 2046 CB ASP A 205 -15.336 -0.161 -27.944 1.00 38.04 1 C +ATOM 2047 CG ASP A 205 -16.054 -1.499 -27.942 1.00 40.99 1 C +ATOM 2048 OD1 ASP A 205 -15.365 -2.555 -28.092 1.00 46.37 1 O +ATOM 2049 OD2 ASP A 205 -17.303 -1.491 -27.750 1.00 43.98 1 O +ATOM 2050 OXT ASP A 205 -12.478 1.646 -27.699 1.00 0.00 1 O +ATOM 2051 H ASP A 205 -15.358 -0.776 -25.395 1.00 0.00 1 H +ATOM 2052 HA ASP A 205 -13.396 -0.815 -27.502 1.00 0.00 1 H +ATOM 2053 HB2 ASP A 205 -15.949 0.526 -27.573 1.00 0.00 1 H +ATOM 2054 HB3 ASP A 205 -15.084 0.061 -28.877 1.00 0.00 1 H +TER +HETATM 2055 PA FAD A 300 -6.734 -9.115 -7.629 1.00 13.20 2 P +HETATM 2056 O1A FAD A 300 -5.372 -9.371 -8.075 1.00 11.48 2 O +HETATM 2057 O2A FAD A 300 -7.404 -10.013 -6.625 1.00 13.66 2 O +HETATM 2058 O5B FAD A 300 -7.707 -9.146 -8.881 1.00 11.17 2 O +HETATM 2059 C5B FAD A 300 -7.306 -8.614 -10.153 1.00 11.36 2 C +HETATM 2060 C4B FAD A 300 -8.577 -8.248 -10.941 1.00 11.70 2 C +HETATM 2061 O4B FAD A 300 -9.400 -9.404 -11.178 1.00 11.60 2 O +HETATM 2062 C3B FAD A 300 -9.528 -7.311 -10.198 1.00 10.17 2 C +HETATM 2063 O3B FAD A 300 -9.092 -5.977 -10.285 1.00 13.73 2 O +HETATM 2064 C2B FAD A 300 -10.923 -7.545 -10.753 1.00 10.88 2 C +HETATM 2065 O2B FAD A 300 -11.075 -6.922 -12.034 1.00 13.38 2 O +HETATM 2066 C1B FAD A 300 -10.806 -9.016 -11.124 1.00 10.86 2 C +HETATM 2067 N9A FAD A 300 -11.469 -9.886 -10.136 1.00 11.77 2 N +HETATM 2068 C8A FAD A 300 -11.434 -9.749 -8.768 1.00 13.92 2 C +HETATM 2069 N7A FAD A 300 -12.068 -10.794 -8.227 1.00 11.64 2 N +HETATM 2070 C5A FAD A 300 -12.525 -11.610 -9.253 1.00 12.01 2 C +HETATM 2071 C6A FAD A 300 -13.261 -12.789 -9.240 1.00 14.14 2 C +HETATM 2072 N6A FAD A 300 -13.699 -13.335 -8.059 1.00 11.37 2 N +HETATM 2073 N1A FAD A 300 -13.584 -13.366 -10.425 1.00 12.95 2 N +HETATM 2074 C2A FAD A 300 -13.146 -12.772 -11.592 1.00 10.59 2 C +HETATM 2075 N3A FAD A 300 -12.479 -11.598 -11.646 1.00 10.09 2 N +HETATM 2076 C4A FAD A 300 -12.118 -10.995 -10.436 1.00 10.78 2 C +HETATM 2077 N1 FAD A 300 -2.211 -12.753 -1.626 1.00 13.95 2 N +HETATM 2078 C2 FAD A 300 -2.059 -12.852 -0.248 1.00 13.58 2 C +HETATM 2079 O2 FAD A 300 -1.664 -11.787 0.404 1.00 15.61 2 O +HETATM 2080 N3 FAD A 300 -2.321 -14.078 0.330 1.00 14.99 2 N +HETATM 2081 C4 FAD A 300 -2.651 -15.133 -0.395 1.00 9.67 2 C +HETATM 2082 O4 FAD A 300 -2.851 -16.239 0.262 1.00 16.64 2 O +HETATM 2083 C4X FAD A 300 -2.810 -15.103 -1.796 1.00 11.53 2 C +HETATM 2084 N5 FAD A 300 -3.161 -16.182 -2.483 1.00 15.89 2 N +HETATM 2085 C5X FAD A 300 -3.284 -16.122 -3.860 1.00 12.04 2 C +HETATM 2086 C6 FAD A 300 -3.597 -17.228 -4.618 1.00 14.68 2 C +HETATM 2087 C7 FAD A 300 -3.701 -17.140 -5.995 1.00 13.73 2 C +HETATM 2088 C7M FAD A 300 -4.053 -18.367 -6.784 1.00 20.29 2 C +HETATM 2089 C8 FAD A 300 -3.310 -15.892 -6.660 1.00 12.65 2 C +HETATM 2090 C8M FAD A 300 -3.339 -15.701 -8.180 1.00 14.01 2 C +HETATM 2091 C9 FAD A 300 -3.092 -14.670 -5.920 1.00 9.73 2 C +HETATM 2092 C9A FAD A 300 -2.980 -14.784 -4.503 1.00 10.15 2 C +HETATM 2093 N10 FAD A 300 -2.626 -13.680 -3.714 1.00 4.67 2 N +HETATM 2094 C10 FAD A 300 -2.542 -13.843 -2.388 1.00 7.81 2 C +HETATM 2095 C1' FAD A 300 -2.490 -12.349 -4.328 1.00 9.14 2 C +HETATM 2096 C2' FAD A 300 -3.970 -11.684 -4.232 1.00 10.19 2 C +HETATM 2097 O2' FAD A 300 -5.062 -12.578 -4.554 1.00 9.49 2 O +HETATM 2098 C3' FAD A 300 -4.154 -10.419 -5.126 1.00 8.76 2 C +HETATM 2099 O3' FAD A 300 -3.765 -10.847 -6.472 1.00 8.88 2 O +HETATM 2100 C4' FAD A 300 -3.268 -9.241 -4.802 1.00 12.93 2 C +HETATM 2101 O4' FAD A 300 -3.480 -8.947 -3.391 1.00 12.79 2 O +HETATM 2102 C5' FAD A 300 -3.569 -8.024 -5.674 1.00 10.09 2 C +HETATM 2103 O5' FAD A 300 -4.960 -7.671 -5.445 1.00 11.86 2 O +HETATM 2104 P FAD A 300 -5.830 -6.686 -6.390 1.00 13.63 2 P +HETATM 2105 O1P FAD A 300 -6.678 -5.807 -5.506 1.00 14.60 2 O +HETATM 2106 O2P FAD A 300 -4.940 -5.942 -7.298 1.00 14.63 2 O +HETATM 2107 O3P FAD A 300 -6.842 -7.556 -7.237 1.00 12.53 2 O +TER +HETATM 2108 O WAT A 1 -7.371 -11.276 -4.137 1.00 13.52 3 O +HETATM 2109 H2 WAT A 1 -6.381 -11.347 -4.019 1.00 0.00 3 H +HETATM 2110 H1 WAT A 1 -7.715 -11.927 -4.814 1.00 0.00 3 H +HETATM 2111 O WAT A 2 -17.014 -2.853 -23.902 1.00 19.36 3 O +HETATM 2112 H1 WAT A 2 -17.894 -3.144 -23.525 1.00 0.00 3 H +HETATM 2113 H2 WAT A 2 -17.030 -1.898 -24.199 1.00 0.00 3 H +HETATM 2114 O WAT A 3 -13.253 -16.256 -16.860 1.00 15.52 3 O +HETATM 2115 H2 WAT A 3 -12.318 -16.247 -17.215 1.00 0.00 3 H +HETATM 2116 H1 WAT A 3 -13.895 -15.807 -17.482 1.00 0.00 3 H +HETATM 2117 O WAT A 4 -13.240 -17.087 -14.219 1.00 15.96 3 O +HETATM 2118 H1 WAT A 4 -14.023 -17.596 -13.861 1.00 0.00 3 H +HETATM 2119 H2 WAT A 4 -13.419 -16.717 -15.131 1.00 0.00 3 H +HETATM 2120 O WAT A 5 -6.039 -30.849 -23.680 1.00 19.24 3 O +HETATM 2121 H2 WAT A 5 -5.494 -31.402 -23.050 1.00 0.00 3 H +HETATM 2122 H1 WAT A 5 -5.565 -30.011 -23.951 1.00 0.00 3 H +HETATM 2123 O WAT A 6 -10.125 -8.486 -6.242 1.00 14.55 3 O +HETATM 2124 H1 WAT A 6 -10.951 -8.154 -5.786 1.00 0.00 3 H +HETATM 2125 H2 WAT A 6 -10.297 -8.732 -7.196 1.00 0.00 3 H +HETATM 2126 O WAT A 7 -13.284 -9.763 3.934 1.00 14.89 3 O +HETATM 2127 H2 WAT A 7 -12.639 -10.505 3.749 1.00 0.00 3 H +HETATM 2128 H1 WAT A 7 -13.759 -9.464 3.107 1.00 0.00 3 H +HETATM 2129 O WAT A 8 -19.279 -17.608 -16.628 1.00 17.95 3 O +HETATM 2130 H1 WAT A 8 -19.102 -17.014 -17.412 1.00 0.00 3 H +HETATM 2131 H2 WAT A 8 -20.216 -17.956 -16.626 1.00 0.00 3 H +HETATM 2132 O WAT A 9 -1.642 -9.814 -1.773 1.00 21.81 3 O +HETATM 2133 H2 WAT A 9 -0.876 -9.180 -1.663 1.00 0.00 3 H +HETATM 2134 H1 WAT A 9 -1.800 -10.358 -0.949 1.00 0.00 3 H +HETATM 2135 O WAT A 10 -19.166 -23.920 -11.333 1.00 16.42 3 O +HETATM 2136 H1 WAT A 10 -18.466 -23.732 -12.022 1.00 0.00 3 H +HETATM 2137 H2 WAT A 10 -20.089 -23.874 -11.715 1.00 0.00 3 H +HETATM 2138 O WAT A 11 -14.949 -15.104 -18.645 1.00 17.74 3 O +HETATM 2139 H2 WAT A 11 -15.232 -14.232 -18.245 1.00 0.00 3 H +HETATM 2140 H1 WAT A 11 -15.726 -15.711 -18.808 1.00 0.00 3 H +HETATM 2141 O WAT A 12 0.416 -13.418 -5.155 1.00 15.30 3 O +HETATM 2142 H1 WAT A 12 0.741 -12.482 -5.286 1.00 0.00 3 H +HETATM 2143 H2 WAT A 12 -0.556 -13.448 -4.922 1.00 0.00 3 H +HETATM 2144 O WAT A 13 -16.498 -17.326 -2.885 1.00 20.33 3 O +HETATM 2145 H2 WAT A 13 -15.766 -17.553 -3.528 1.00 0.00 3 H +HETATM 2146 H1 WAT A 13 -16.207 -16.647 -2.210 1.00 0.00 3 H +HETATM 2147 O WAT A 14 -20.034 -23.525 -21.128 1.00 15.15 3 O +HETATM 2148 H1 WAT A 14 -19.777 -23.081 -21.986 1.00 0.00 3 H +HETATM 2149 H2 WAT A 14 -20.953 -23.265 -20.832 1.00 0.00 3 H +HETATM 2150 O WAT A 15 9.507 -11.582 -8.439 1.00 14.68 3 O +HETATM 2151 H2 WAT A 15 8.815 -10.892 -8.227 1.00 0.00 3 H +HETATM 2152 H1 WAT A 15 9.255 -12.485 -8.091 1.00 0.00 3 H +HETATM 2153 O WAT A 16 -8.973 -33.456 -26.836 1.00 17.50 3 O +HETATM 2154 H1 WAT A 16 -8.317 -34.109 -26.458 1.00 0.00 3 H +HETATM 2155 H2 WAT A 16 -9.898 -33.833 -26.873 1.00 0.00 3 H +HETATM 2156 O WAT A 17 -21.734 -26.530 -22.275 1.00 22.07 3 O +HETATM 2157 H2 WAT A 17 -20.759 -26.692 -22.424 1.00 0.00 3 H +HETATM 2158 H1 WAT A 17 -22.209 -26.297 -23.123 1.00 0.00 3 H +HETATM 2159 O WAT A 18 10.137 -21.670 -1.195 1.00 22.83 3 O +HETATM 2160 H1 WAT A 18 9.801 -20.729 -1.147 1.00 0.00 3 H +HETATM 2161 H2 WAT A 18 10.950 -21.749 -1.773 1.00 0.00 3 H +HETATM 2162 O WAT A 19 14.447 -4.943 -18.783 1.00 20.10 3 O +HETATM 2163 H2 WAT A 19 14.246 -4.112 -18.265 1.00 0.00 3 H +HETATM 2164 H1 WAT A 19 15.283 -4.854 -19.325 1.00 0.00 3 H +HETATM 2165 O WAT A 20 -12.413 -7.567 -4.978 1.00 17.79 3 O +HETATM 2166 H1 WAT A 20 -13.113 -7.967 -4.386 1.00 0.00 3 H +HETATM 2167 H2 WAT A 20 -12.804 -7.185 -5.816 1.00 0.00 3 H +HETATM 2168 O WAT A 21 -3.735 -6.337 -2.416 1.00 21.05 3 O +HETATM 2169 H2 WAT A 21 -3.444 -5.641 -3.072 1.00 0.00 3 H +HETATM 2170 H1 WAT A 21 -3.093 -7.103 -2.372 1.00 0.00 3 H +HETATM 2171 O WAT A 22 -12.317 -4.728 -11.142 1.00 20.10 3 O +HETATM 2172 H1 WAT A 22 -11.740 -4.681 -10.327 1.00 0.00 3 H +HETATM 2173 H2 WAT A 22 -12.423 -3.834 -11.578 1.00 0.00 3 H +HETATM 2174 O WAT A 23 -21.141 -10.910 -22.431 1.00 18.90 3 O +HETATM 2175 H2 WAT A 23 -20.393 -11.467 -22.792 1.00 0.00 3 H +HETATM 2176 H1 WAT A 23 -20.834 -9.995 -22.168 1.00 0.00 3 H +HETATM 2177 O WAT A 24 -22.256 -11.657 -20.140 1.00 20.94 3 O +HETATM 2178 H1 WAT A 24 -22.160 -10.807 -19.623 1.00 0.00 3 H +HETATM 2179 H2 WAT A 24 -21.869 -11.583 -21.059 1.00 0.00 3 H +HETATM 2180 O WAT A 25 -1.356 -33.344 -16.466 1.00 25.68 3 O +HETATM 2181 H2 WAT A 25 -2.162 -33.718 -16.925 1.00 0.00 3 H +HETATM 2182 H1 WAT A 25 -0.639 -33.089 -17.115 1.00 0.00 3 H +HETATM 2183 O WAT A 26 -5.965 -4.896 -9.568 1.00 20.46 3 O +HETATM 2184 H1 WAT A 26 -6.763 -4.294 -9.575 1.00 0.00 3 H +HETATM 2185 H2 WAT A 26 -6.119 -5.571 -8.847 1.00 0.00 3 H +HETATM 2186 O WAT A 27 -5.620 -6.094 -12.067 1.00 16.59 3 O +HETATM 2187 H2 WAT A 27 -5.690 -5.668 -11.165 1.00 0.00 3 H +HETATM 2188 H1 WAT A 27 -6.492 -5.935 -12.531 1.00 0.00 3 H +HETATM 2189 O WAT A 28 -12.485 -16.668 2.347 1.00 17.81 3 O +HETATM 2190 H1 WAT A 28 -11.980 -16.303 1.565 1.00 0.00 3 H +HETATM 2191 H2 WAT A 28 -11.889 -17.161 2.981 1.00 0.00 3 H +HETATM 2192 O WAT A 29 -5.596 -8.660 -13.197 1.00 15.85 3 O +HETATM 2193 H2 WAT A 29 -4.822 -9.277 -13.051 1.00 0.00 3 H +HETATM 2194 H1 WAT A 29 -5.598 -7.901 -12.546 1.00 0.00 3 H +HETATM 2195 O WAT A 30 -20.800 -10.974 -17.958 1.00 17.33 3 O +HETATM 2196 H1 WAT A 30 -21.214 -11.285 -17.102 1.00 0.00 3 H +HETATM 2197 H2 WAT A 30 -20.987 -10.008 -18.136 1.00 0.00 3 H +HETATM 2198 O WAT A 31 -8.276 -5.192 -12.862 1.00 17.10 3 O +HETATM 2199 H2 WAT A 31 -8.376 -4.272 -12.482 1.00 0.00 3 H +HETATM 2200 H1 WAT A 31 -8.997 -5.753 -12.455 1.00 0.00 3 H +HETATM 2201 O WAT A 32 -10.583 -37.014 -24.792 1.00 23.83 3 O +HETATM 2202 H1 WAT A 32 -10.151 -36.806 -25.670 1.00 0.00 3 H +HETATM 2203 H2 WAT A 32 -11.566 -37.081 -24.962 1.00 0.00 3 H +HETATM 2204 O WAT A 33 4.801 -16.354 1.469 1.00 20.16 3 O +HETATM 2205 H2 WAT A 33 5.266 -15.971 0.671 1.00 0.00 3 H +HETATM 2206 H1 WAT A 33 5.505 -16.534 2.156 1.00 0.00 3 H +HETATM 2207 O WAT A 34 9.527 -9.894 -5.260 1.00 26.90 3 O +HETATM 2208 H1 WAT A 34 8.928 -9.823 -6.058 1.00 0.00 3 H +HETATM 2209 H2 WAT A 34 10.313 -10.487 -5.433 1.00 0.00 3 H +HETATM 2210 O WAT A 35 -14.435 -33.881 -15.640 1.00 20.62 3 O +HETATM 2211 H2 WAT A 35 -14.887 -34.124 -14.782 1.00 0.00 3 H +HETATM 2212 H1 WAT A 35 -14.362 -32.884 -15.656 1.00 0.00 3 H +HETATM 2213 O WAT A 36 -15.769 -21.601 -25.424 1.00 27.10 3 O +HETATM 2214 H1 WAT A 36 -15.229 -21.937 -24.653 1.00 0.00 3 H +HETATM 2215 H2 WAT A 36 -16.734 -21.849 -25.342 1.00 0.00 3 H +HETATM 2216 O WAT A 37 -16.262 -15.473 -0.886 1.00 23.92 3 O +HETATM 2217 H2 WAT A 37 -16.410 -14.571 -1.291 1.00 0.00 3 H +HETATM 2218 H1 WAT A 37 -16.991 -15.722 -0.248 1.00 0.00 3 H +HETATM 2219 O WAT A 38 0.690 -6.816 -12.115 1.00 19.94 3 O +HETATM 2220 H1 WAT A 38 0.794 -7.658 -11.585 1.00 0.00 3 H +HETATM 2221 H2 WAT A 38 1.558 -6.332 -12.225 1.00 0.00 3 H +HETATM 2222 O WAT A 39 5.727 -14.833 -0.729 1.00 19.03 3 O +HETATM 2223 H2 WAT A 39 6.247 -15.680 -0.624 1.00 0.00 3 H +HETATM 2224 H1 WAT A 39 5.866 -14.210 0.041 1.00 0.00 3 H +HETATM 2225 O WAT A 40 12.914 1.164 -17.614 1.00 25.24 3 O +HETATM 2226 H1 WAT A 40 12.768 0.263 -17.207 1.00 0.00 3 H +HETATM 2227 H2 WAT A 40 13.069 1.109 -18.600 1.00 0.00 3 H +HETATM 2228 O WAT A 41 -15.193 -10.891 -0.289 1.00 25.36 3 O +HETATM 2229 H2 WAT A 41 -14.529 -10.143 -0.305 1.00 0.00 3 H +HETATM 2230 H1 WAT A 41 -14.801 -11.748 -0.625 1.00 0.00 3 H +HETATM 2231 O WAT A 42 -11.514 1.417 -22.193 1.00 27.48 3 O +HETATM 2232 H1 WAT A 42 -12.499 1.248 -22.164 1.00 0.00 3 H +HETATM 2233 H2 WAT A 42 -11.296 2.384 -22.063 1.00 0.00 3 H +HETATM 2234 O WAT A 43 -16.049 -16.593 -20.995 1.00 24.55 3 O +HETATM 2235 H2 WAT A 43 -15.345 -17.044 -21.544 1.00 0.00 3 H +HETATM 2236 H1 WAT A 43 -16.025 -15.599 -21.097 1.00 0.00 3 H +HETATM 2237 O WAT A 44 -20.509 -14.031 -16.967 1.00 24.48 3 O +HETATM 2238 H1 WAT A 44 -21.159 -13.484 -16.440 1.00 0.00 3 H +HETATM 2239 H2 WAT A 44 -20.969 -14.288 -17.817 1.00 0.00 3 H +HETATM 2240 O WAT A 45 -15.375 -22.176 -6.411 1.00 23.59 3 O +HETATM 2241 H2 WAT A 45 -14.973 -21.734 -7.213 1.00 0.00 3 H +HETATM 2242 H1 WAT A 45 -16.365 -22.285 -6.500 1.00 0.00 3 H +HETATM 2243 O WAT A 46 8.933 6.947 -1.133 1.00 28.09 3 O +HETATM 2244 H1 WAT A 46 9.804 6.801 -0.664 1.00 0.00 3 H +HETATM 2245 H2 WAT A 46 9.077 7.691 -1.786 1.00 0.00 3 H +HETATM 2246 O WAT A 47 -3.339 -28.761 -5.681 1.00 24.31 3 O +HETATM 2247 H2 WAT A 47 -2.739 -28.498 -6.437 1.00 0.00 3 H +HETATM 2248 H1 WAT A 47 -3.618 -27.973 -5.133 1.00 0.00 3 H +HETATM 2249 O WAT A 48 -18.156 -15.954 -4.780 1.00 15.68 3 O +HETATM 2250 H1 WAT A 48 -17.277 -16.430 -4.756 1.00 0.00 3 H +HETATM 2251 H2 WAT A 48 -18.437 -15.641 -3.873 1.00 0.00 3 H +HETATM 2252 O WAT A 49 -18.076 -31.649 -23.100 1.00 24.06 3 O +HETATM 2253 H2 WAT A 49 -17.084 -31.773 -23.114 1.00 0.00 3 H +HETATM 2254 H1 WAT A 49 -18.424 -31.517 -22.172 1.00 0.00 3 H +HETATM 2255 O WAT A 50 -18.345 -8.321 -0.714 1.00 27.26 3 O +HETATM 2256 H1 WAT A 50 -18.107 -8.753 0.156 1.00 0.00 3 H +HETATM 2257 H2 WAT A 50 -19.249 -8.664 -0.970 1.00 0.00 3 H +HETATM 2258 O WAT A 51 5.250 12.204 -0.072 1.00 25.81 3 O +HETATM 2259 H2 WAT A 51 6.174 11.890 0.147 1.00 0.00 3 H +HETATM 2260 H1 WAT A 51 4.588 11.940 0.630 1.00 0.00 3 H +HETATM 2261 O WAT A 52 -18.949 -31.358 -20.295 1.00 23.38 3 O +HETATM 2262 H1 WAT A 52 -18.320 -30.649 -19.975 1.00 0.00 3 H +HETATM 2263 H2 WAT A 52 -18.843 -32.212 -19.785 1.00 0.00 3 H +HETATM 2264 O WAT A 53 -16.506 -14.605 7.601 1.00 21.69 3 O +HETATM 2265 H2 WAT A 53 -16.917 -14.715 8.506 1.00 0.00 3 H +HETATM 2266 H1 WAT A 53 -16.292 -15.523 7.267 1.00 0.00 3 H +HETATM 2267 O WAT A 54 -11.932 -35.125 -15.899 1.00 23.24 3 O +HETATM 2268 H1 WAT A 54 -12.824 -34.682 -15.807 1.00 0.00 3 H +HETATM 2269 H2 WAT A 54 -11.326 -34.912 -15.132 1.00 0.00 3 H +HETATM 2270 O WAT A 55 -21.659 -18.300 -16.759 1.00 22.36 3 O +HETATM 2271 H2 WAT A 55 -22.224 -18.979 -16.290 1.00 0.00 3 H +HETATM 2272 H1 WAT A 55 -21.639 -18.447 -17.748 1.00 0.00 3 H +HETATM 2273 O WAT A 56 -7.039 -34.597 -13.974 1.00 22.76 3 O +HETATM 2274 H1 WAT A 56 -6.899 -33.913 -14.690 1.00 0.00 3 H +HETATM 2275 H2 WAT A 56 -8.009 -34.762 -13.798 1.00 0.00 3 H +HETATM 2276 O WAT A 57 -16.898 -20.034 -2.813 1.00 21.19 3 O +HETATM 2277 H2 WAT A 57 -16.028 -20.445 -2.541 1.00 0.00 3 H +HETATM 2278 H1 WAT A 57 -17.294 -19.478 -2.082 1.00 0.00 3 H +HETATM 2279 O WAT A 58 -14.740 -8.753 2.069 1.00 23.70 3 O +HETATM 2280 H1 WAT A 58 -14.236 -8.770 1.205 1.00 0.00 3 H +HETATM 2281 H2 WAT A 58 -14.979 -7.822 2.345 1.00 0.00 3 H +HETATM 2282 O WAT A 59 1.289 -6.427 -17.544 1.00 24.07 3 O +HETATM 2283 H2 WAT A 59 0.771 -5.901 -16.870 1.00 0.00 3 H +HETATM 2284 H1 WAT A 59 1.072 -6.153 -18.481 1.00 0.00 3 H +HETATM 2285 O WAT A 60 -12.219 -23.537 -0.340 1.00 26.50 3 O +HETATM 2286 H1 WAT A 60 -12.217 -22.582 -0.637 1.00 0.00 3 H +HETATM 2287 H2 WAT A 60 -11.628 -24.108 -0.910 1.00 0.00 3 H +HETATM 2288 O WAT A 61 -13.586 -4.837 1.344 1.00 23.38 3 O +HETATM 2289 H2 WAT A 61 -12.716 -5.253 1.610 1.00 0.00 3 H +HETATM 2290 H1 WAT A 61 -14.193 -4.703 2.128 1.00 0.00 3 H +HETATM 2291 O WAT A 62 8.640 -20.344 -3.535 1.00 25.82 3 O +HETATM 2292 H1 WAT A 62 8.853 -19.919 -2.655 1.00 0.00 3 H +HETATM 2293 H2 WAT A 62 7.773 -20.842 -3.511 1.00 0.00 3 H +HETATM 2294 O WAT A 63 -18.339 -6.950 -8.993 1.00 28.35 3 O +HETATM 2295 H2 WAT A 63 -17.807 -6.503 -8.274 1.00 0.00 3 H +HETATM 2296 H1 WAT A 63 -17.896 -6.728 -9.862 1.00 0.00 3 H +HETATM 2297 O WAT A 64 -9.271 -5.775 -5.889 1.00 21.03 3 O +HETATM 2298 H1 WAT A 64 -9.607 -5.324 -6.716 1.00 0.00 3 H +HETATM 2299 H2 WAT A 64 -9.511 -6.745 -5.867 1.00 0.00 3 H +HETATM 2300 O WAT A 65 -2.325 -17.700 4.658 1.00 25.14 3 O +HETATM 2301 H2 WAT A 65 -1.502 -17.133 4.694 1.00 0.00 3 H +HETATM 2302 H1 WAT A 65 -2.134 -18.616 4.305 1.00 0.00 3 H +HETATM 2303 O WAT A 66 -1.959 -11.039 3.047 1.00 25.87 3 O +HETATM 2304 H1 WAT A 66 -1.078 -11.050 3.519 1.00 0.00 3 H +HETATM 2305 H2 WAT A 66 -1.993 -11.704 2.301 1.00 0.00 3 H +HETATM 2306 O WAT A 67 -2.950 -34.949 -22.002 1.00 28.77 3 O +HETATM 2307 H2 WAT A 67 -3.455 -34.393 -21.341 1.00 0.00 3 H +HETATM 2308 H1 WAT A 67 -3.443 -35.043 -22.867 1.00 0.00 3 H +HETATM 2309 O WAT A 68 -10.181 -4.554 -8.125 1.00 24.08 3 O +HETATM 2310 H1 WAT A 68 -10.664 -3.703 -7.918 1.00 0.00 3 H +HETATM 2311 H2 WAT A 68 -9.439 -4.319 -8.753 1.00 0.00 3 H +HETATM 2312 O WAT A 69 -2.932 -4.419 -4.224 1.00 25.38 3 O +HETATM 2313 H2 WAT A 69 -2.965 -3.499 -3.834 1.00 0.00 3 H +HETATM 2314 H1 WAT A 69 -1.993 -4.567 -4.536 1.00 0.00 3 H +HETATM 2315 O WAT A 70 -8.958 -26.889 4.502 1.00 29.26 3 O +HETATM 2316 H1 WAT A 70 -8.742 -26.884 3.526 1.00 0.00 3 H +HETATM 2317 H2 WAT A 70 -8.426 -27.574 5.000 1.00 0.00 3 H +HETATM 2318 O WAT A 71 8.249 -2.363 -18.249 1.00 30.64 3 O +HETATM 2319 H2 WAT A 71 8.268 -2.585 -17.274 1.00 0.00 3 H +HETATM 2320 H1 WAT A 71 7.636 -1.598 -18.447 1.00 0.00 3 H +HETATM 2321 O WAT A 72 -12.947 -23.087 -26.893 1.00 26.56 3 O +HETATM 2322 H1 WAT A 72 -12.559 -22.468 -26.210 1.00 0.00 3 H +HETATM 2323 H2 WAT A 72 -12.684 -22.831 -27.823 1.00 0.00 3 H +HETATM 2324 O WAT A 73 -15.156 -18.343 -25.046 1.00 25.47 3 O +HETATM 2325 H2 WAT A 73 -14.755 -18.174 -24.146 1.00 0.00 3 H +HETATM 2326 H1 WAT A 73 -15.362 -19.311 -25.189 1.00 0.00 3 H +HETATM 2327 O WAT A 74 -9.523 -31.900 -29.230 1.00 26.06 3 O +HETATM 2328 H1 WAT A 74 -9.334 -32.435 -28.407 1.00 0.00 3 H +HETATM 2329 H2 WAT A 74 -8.772 -31.947 -29.888 1.00 0.00 3 H +HETATM 2330 O WAT A 75 -24.154 -9.503 -18.388 1.00 25.60 3 O +HETATM 2331 H2 WAT A 75 -23.290 -9.017 -18.259 1.00 0.00 3 H +HETATM 2332 H1 WAT A 75 -24.944 -8.923 -18.190 1.00 0.00 3 H +HETATM 2333 O WAT A 76 10.910 -5.105 -7.818 1.00 26.84 3 O +HETATM 2334 H1 WAT A 76 10.277 -5.760 -8.230 1.00 0.00 3 H +HETATM 2335 H2 WAT A 76 10.728 -4.970 -6.844 1.00 0.00 3 H +HETATM 2336 O WAT A 77 -22.544 -15.629 -16.295 1.00 27.53 3 O +HETATM 2337 H2 WAT A 77 -22.405 -14.662 -16.082 1.00 0.00 3 H +HETATM 2338 H1 WAT A 77 -22.172 -15.874 -17.190 1.00 0.00 3 H +HETATM 2339 O WAT A 78 -8.157 -21.874 -22.347 1.00 28.70 3 O +HETATM 2340 H1 WAT A 78 -8.666 -21.305 -21.702 1.00 0.00 3 H +HETATM 2341 H2 WAT A 78 -8.557 -21.852 -23.263 1.00 0.00 3 H +HETATM 2342 O WAT A 79 -2.124 -14.597 3.035 1.00 24.23 3 O +HETATM 2343 H2 WAT A 79 -1.284 -14.808 3.535 1.00 0.00 3 H +HETATM 2344 H1 WAT A 79 -2.611 -13.904 3.567 1.00 0.00 3 H +HETATM 2345 O WAT A 206 -3.401 -34.292 -17.632 1.00 33.50 3 O +HETATM 2346 H1 WAT A 206 -3.751 -33.963 -18.509 1.00 0.00 3 H +HETATM 2347 H2 WAT A 206 -3.150 -35.259 -17.667 1.00 0.00 3 H +HETATM 2348 O WAT A 207 -21.962 -19.235 -9.958 1.00 22.82 3 O +HETATM 2349 H2 WAT A 207 -22.148 -18.367 -10.418 1.00 0.00 3 H +HETATM 2350 H1 WAT A 207 -22.697 -19.899 -10.098 1.00 0.00 3 H +HETATM 2351 O WAT A 208 -9.972 -34.723 -13.919 1.00 22.34 3 O +HETATM 2352 H1 WAT A 208 -10.049 -35.377 -13.166 1.00 0.00 3 H +HETATM 2353 H2 WAT A 208 -9.960 -33.811 -13.510 1.00 0.00 3 H +HETATM 2354 O WAT A 209 9.193 4.955 5.158 1.00 25.15 3 O +HETATM 2355 H2 WAT A 209 8.537 4.331 5.582 1.00 0.00 3 H +HETATM 2356 H1 WAT A 209 8.987 5.912 5.363 1.00 0.00 3 H +HETATM 2357 O WAT A 210 -13.531 -31.760 -13.973 1.00 21.22 3 O +HETATM 2358 H1 WAT A 210 -13.326 -31.115 -13.236 1.00 0.00 3 H +HETATM 2359 H2 WAT A 210 -13.181 -32.676 -13.778 1.00 0.00 3 H +HETATM 2360 O WAT A 211 0.000 -5.117 -15.866 0.50 27.97 3 O +HETATM 2361 H2 WAT A 211 0.090 -5.496 -14.945 1.00 0.00 3 H +HETATM 2362 H1 WAT A 211 -0.978 -5.098 -16.076 1.00 0.00 3 H +HETATM 2363 O WAT A 212 -21.295 -13.182 -7.166 1.00 25.50 3 O +HETATM 2364 H1 WAT A 212 -22.145 -13.687 -7.317 1.00 0.00 3 H +HETATM 2365 H2 WAT A 212 -21.537 -12.353 -6.662 1.00 0.00 3 H +HETATM 2366 O WAT A 213 -22.688 -15.854 -11.750 1.00 25.01 3 O +HETATM 2367 H2 WAT A 213 -21.917 -15.349 -12.138 1.00 0.00 3 H +HETATM 2368 H1 WAT A 213 -23.425 -15.982 -12.414 1.00 0.00 3 H +HETATM 2369 O WAT A 214 -13.669 -40.451 -20.810 1.00 26.46 3 O +HETATM 2370 H1 WAT A 214 -12.758 -40.251 -20.450 1.00 0.00 3 H +HETATM 2371 H2 WAT A 214 -13.767 -41.446 -20.812 1.00 0.00 3 H +HETATM 2372 O WAT A 215 -4.532 -29.375 -3.255 1.00 25.86 3 O +HETATM 2373 H2 WAT A 215 -4.796 -28.672 -2.594 1.00 0.00 3 H +HETATM 2374 H1 WAT A 215 -3.918 -30.055 -2.854 1.00 0.00 3 H +HETATM 2375 O WAT A 216 -17.680 -15.110 -22.368 1.00 26.02 3 O +HETATM 2376 H1 WAT A 216 -18.109 -14.275 -22.713 1.00 0.00 3 H +HETATM 2377 H2 WAT A 216 -17.987 -15.335 -21.443 1.00 0.00 3 H +HETATM 2378 O WAT A 217 -25.441 -12.288 -22.103 1.00 27.53 3 O +HETATM 2379 H2 WAT A 217 -25.532 -13.212 -22.475 1.00 0.00 3 H +HETATM 2380 H1 WAT A 217 -25.671 -11.587 -22.779 1.00 0.00 3 H +HETATM 2381 O WAT A 218 -7.863 -28.421 2.824 1.00 29.70 3 O +HETATM 2382 H1 WAT A 218 -7.925 -27.888 1.980 1.00 0.00 3 H +HETATM 2383 H2 WAT A 218 -7.255 -29.209 2.726 1.00 0.00 3 H +HETATM 2384 O WAT A 219 -22.473 -24.598 -20.626 1.00 30.61 3 O +HETATM 2385 H2 WAT A 219 -22.194 -25.328 -21.249 1.00 0.00 3 H +HETATM 2386 H1 WAT A 219 -23.402 -24.280 -20.813 1.00 0.00 3 H +HETATM 2387 O WAT A 220 -5.236 -7.367 1.757 1.00 33.90 3 O +HETATM 2388 H1 WAT A 220 -6.172 -7.599 2.021 1.00 0.00 3 H +HETATM 2389 H2 WAT A 220 -4.957 -6.474 2.110 1.00 0.00 3 H +HETATM 2390 O WAT A 221 -15.576 -27.633 -6.564 1.00 23.59 3 O +HETATM 2391 H2 WAT A 221 -14.741 -27.851 -7.069 1.00 0.00 3 H +HETATM 2392 H1 WAT A 221 -16.085 -28.455 -6.309 1.00 0.00 3 H +HETATM 2393 O WAT A 222 -6.678 -28.340 -25.198 1.00 23.29 3 O +HETATM 2394 H1 WAT A 222 -5.999 -27.717 -25.585 1.00 0.00 3 H +HETATM 2395 H2 WAT A 222 -6.279 -28.950 -24.513 1.00 0.00 3 H +HETATM 2396 O WAT A 223 -19.310 -22.492 -9.112 1.00 27.29 3 O +HETATM 2397 H2 WAT A 223 -18.698 -21.749 -9.383 1.00 0.00 3 H +HETATM 2398 H1 WAT A 223 -18.931 -23.036 -8.364 1.00 0.00 3 H +HETATM 2399 O WAT A 224 -5.881 -19.575 -3.293 1.00 27.05 3 O +HETATM 2400 H1 WAT A 224 -5.860 -19.378 -2.313 1.00 0.00 3 H +HETATM 2401 H2 WAT A 224 -5.328 -18.928 -3.817 1.00 0.00 3 H +HETATM 2402 O WAT A 225 -16.529 -6.051 -6.458 1.00 27.04 3 O +HETATM 2403 H2 WAT A 225 -16.864 -6.878 -6.006 1.00 0.00 3 H +HETATM 2404 H1 WAT A 225 -15.538 -6.070 -6.588 1.00 0.00 3 H +HETATM 2405 O WAT A 226 -23.997 -15.815 -13.811 1.00 27.23 3 O +HETATM 2406 H1 WAT A 226 -24.608 -16.567 -14.058 1.00 0.00 3 H +HETATM 2407 H2 WAT A 226 -23.281 -15.783 -14.508 1.00 0.00 3 H +HETATM 2408 O WAT A 227 -17.780 -23.387 -7.171 1.00 28.11 3 O +HETATM 2409 H2 WAT A 227 -17.497 -24.346 -7.193 1.00 0.00 3 H +HETATM 2410 H1 WAT A 227 -18.128 -23.209 -6.250 1.00 0.00 3 H +HETATM 2411 O WAT A 228 -18.299 -33.672 -18.456 1.00 29.17 3 O +HETATM 2412 H1 WAT A 228 -19.081 -34.220 -18.160 1.00 0.00 3 H +HETATM 2413 H2 WAT A 228 -17.634 -34.307 -18.848 1.00 0.00 3 H +HETATM 2414 O WAT A 229 1.109 -15.529 1.671 1.00 33.82 3 O +HETATM 2415 H2 WAT A 229 1.108 -15.468 2.669 1.00 0.00 3 H +HETATM 2416 H1 WAT A 229 0.801 -16.425 1.350 1.00 0.00 3 H +HETATM 2417 O WAT A 230 -9.452 -21.921 -26.297 1.00 26.61 3 O +HETATM 2418 H1 WAT A 230 -10.293 -21.696 -25.805 1.00 0.00 3 H +HETATM 2419 H2 WAT A 230 -9.527 -22.787 -26.791 1.00 0.00 3 H +HETATM 2420 O WAT A 231 -10.157 -18.184 4.017 1.00 27.72 3 O +HETATM 2421 H2 WAT A 231 -9.694 -17.554 4.641 1.00 0.00 3 H +HETATM 2422 H1 WAT A 231 -10.435 -18.976 4.560 1.00 0.00 3 H +HETATM 2423 O WAT A 232 -1.308 -19.937 3.692 1.00 26.33 3 O +HETATM 2424 H1 WAT A 232 -0.983 -19.716 2.773 1.00 0.00 3 H +HETATM 2425 H2 WAT A 232 -0.750 -20.644 4.127 1.00 0.00 3 H +HETATM 2426 O WAT A 233 -22.929 -19.826 -15.705 1.00 32.86 3 O +HETATM 2427 H2 WAT A 233 -23.900 -19.587 -15.729 1.00 0.00 3 H +HETATM 2428 H1 WAT A 233 -22.845 -20.733 -16.117 1.00 0.00 3 H +HETATM 2429 O WAT A 234 -19.190 -26.558 -10.195 1.00 26.81 3 O +HETATM 2430 H1 WAT A 234 -19.001 -27.128 -10.995 1.00 0.00 3 H +HETATM 2431 H2 WAT A 234 -19.246 -25.588 -10.431 1.00 0.00 3 H +HETATM 2432 O WAT A 235 13.081 8.505 5.356 1.00 36.35 3 O +HETATM 2433 H2 WAT A 235 13.898 9.036 5.581 1.00 0.00 3 H +HETATM 2434 H1 WAT A 235 12.845 7.978 6.172 1.00 0.00 3 H +HETATM 2435 O WAT A 236 -9.852 -35.946 -27.128 1.00 30.91 3 O +HETATM 2436 H1 WAT A 236 -8.964 -35.981 -26.670 1.00 0.00 3 H +HETATM 2437 H2 WAT A 236 -9.834 -36.401 -28.018 1.00 0.00 3 H +HETATM 2438 O WAT A 237 -22.889 -25.770 -24.723 1.00 28.47 3 O +HETATM 2439 H2 WAT A 237 -23.859 -25.535 -24.659 1.00 0.00 3 H +HETATM 2440 H1 WAT A 237 -22.810 -26.485 -25.418 1.00 0.00 3 H +HETATM 2441 O WAT A 238 -15.500 -39.315 -19.456 1.00 29.49 3 O +HETATM 2442 H1 WAT A 238 -14.781 -39.761 -19.988 1.00 0.00 3 H +HETATM 2443 H2 WAT A 238 -15.664 -39.778 -18.585 1.00 0.00 3 H +HETATM 2444 O WAT A 239 0.364 -4.012 -11.220 1.00 38.58 3 O +HETATM 2445 H2 WAT A 239 1.024 -3.265 -11.293 1.00 0.00 3 H +HETATM 2446 H1 WAT A 239 0.821 -4.835 -11.557 1.00 0.00 3 H +HETATM 2447 O WAT A 240 9.671 -7.717 -6.176 1.00 24.51 3 O +HETATM 2448 H1 WAT A 240 9.467 -7.484 -7.127 1.00 0.00 3 H +HETATM 2449 H2 WAT A 240 10.093 -6.955 -5.685 1.00 0.00 3 H +HETATM 2450 O WAT A 241 -18.921 -19.408 -25.662 1.00 34.44 3 O +HETATM 2451 H2 WAT A 241 -18.838 -20.401 -25.579 1.00 0.00 3 H +HETATM 2452 H1 WAT A 241 -19.419 -19.141 -26.487 1.00 0.00 3 H +HETATM 2453 O WAT A 242 2.642 -5.159 -12.608 1.00 31.21 3 O +HETATM 2454 H1 WAT A 242 2.193 -4.299 -12.852 1.00 0.00 3 H +HETATM 2455 H2 WAT A 242 3.215 -5.417 -13.386 1.00 0.00 3 H +HETATM 2456 O WAT A 243 -3.553 -5.143 -13.466 1.00 26.37 3 O +HETATM 2457 H2 WAT A 243 -4.327 -5.499 -12.942 1.00 0.00 3 H +HETATM 2458 H1 WAT A 243 -3.834 -4.440 -14.120 1.00 0.00 3 H +HETATM 2459 O WAT A 244 -24.337 -11.712 -16.683 1.00 26.28 3 O +HETATM 2460 H1 WAT A 244 -23.451 -11.775 -16.223 1.00 0.00 3 H +HETATM 2461 H2 WAT A 244 -24.372 -10.947 -17.326 1.00 0.00 3 H +HETATM 2462 O WAT A 245 -17.518 -26.121 -7.769 1.00 31.55 3 O +HETATM 2463 H2 WAT A 245 -16.809 -26.673 -7.329 1.00 0.00 3 H +HETATM 2464 H1 WAT A 245 -18.436 -26.463 -7.571 1.00 0.00 3 H +HETATM 2465 O WAT A 246 8.077 -4.413 -9.198 1.00 31.75 3 O +HETATM 2466 H1 WAT A 246 8.429 -5.347 -9.135 1.00 0.00 3 H +HETATM 2467 H2 WAT A 246 7.086 -4.376 -9.066 1.00 0.00 3 H +HETATM 2468 O WAT A 247 -15.084 -36.725 -18.851 1.00 29.53 3 O +HETATM 2469 H2 WAT A 247 -15.239 -37.687 -19.076 1.00 0.00 3 H +HETATM 2470 H1 WAT A 247 -14.507 -36.617 -18.042 1.00 0.00 3 H +HETATM 2471 O WAT A 248 -5.654 -30.127 -7.402 1.00 29.99 3 O +HETATM 2472 H1 WAT A 248 -4.929 -29.699 -6.863 1.00 0.00 3 H +HETATM 2473 H2 WAT A 248 -5.966 -30.986 -6.996 1.00 0.00 3 H +HETATM 2474 O WAT A 249 10.879 -17.618 -1.508 1.00 30.85 3 O +HETATM 2475 H2 WAT A 249 10.162 -18.288 -1.315 1.00 0.00 3 H +HETATM 2476 H1 WAT A 249 11.686 -18.041 -1.920 1.00 0.00 3 H +HETATM 2477 O WAT A 250 -20.332 -14.509 -5.231 1.00 34.93 3 O +HETATM 2478 H1 WAT A 250 -20.712 -13.986 -5.994 1.00 0.00 3 H +HETATM 2479 H2 WAT A 250 -20.781 -14.289 -4.365 1.00 0.00 3 H +HETATM 2480 O WAT A 251 -22.085 -26.415 -17.163 1.00 32.61 3 O +HETATM 2481 H2 WAT A 251 -22.184 -25.953 -18.044 1.00 0.00 3 H +HETATM 2482 H1 WAT A 251 -22.970 -26.668 -16.771 1.00 0.00 3 H +HETATM 2483 O WAT A 252 -21.827 -2.414 -19.087 1.00 36.01 3 O +HETATM 2484 H1 WAT A 252 -22.233 -3.252 -18.722 1.00 0.00 3 H +HETATM 2485 H2 WAT A 252 -22.361 -1.651 -18.723 1.00 0.00 3 H +HETATM 2486 O WAT A 253 -11.065 -40.298 -20.489 1.00 29.93 3 O +HETATM 2487 H2 WAT A 253 -10.701 -39.966 -21.359 1.00 0.00 3 H +HETATM 2488 H1 WAT A 253 -10.712 -41.225 -20.363 1.00 0.00 3 H +HETATM 2489 O WAT A 254 -3.526 -21.541 4.406 1.00 30.81 3 O +HETATM 2490 H1 WAT A 254 -2.656 -21.125 4.142 1.00 0.00 3 H +HETATM 2491 H2 WAT A 254 -3.817 -21.092 5.251 1.00 0.00 3 H +HETATM 2492 O WAT A 255 3.821 -23.369 0.231 1.00 34.19 3 O +HETATM 2493 H2 WAT A 255 3.383 -22.470 0.244 1.00 0.00 3 H +HETATM 2494 H1 WAT A 255 4.767 -23.330 0.551 1.00 0.00 3 H +HETATM 2495 O WAT A 256 -21.815 -23.468 -12.515 1.00 30.09 3 O +HETATM 2496 H1 WAT A 256 -22.534 -23.369 -11.827 1.00 0.00 3 H +HETATM 2497 H2 WAT A 256 -22.114 -24.185 -13.144 1.00 0.00 3 H +HETATM 2498 O WAT A 257 -19.263 -20.793 -3.649 1.00 29.36 3 O +HETATM 2499 H2 WAT A 257 -18.361 -20.503 -3.330 1.00 0.00 3 H +HETATM 2500 H1 WAT A 257 -19.831 -21.140 -2.903 1.00 0.00 3 H +HETATM 2501 O WAT A 258 -13.401 -5.788 -25.068 1.00 32.26 3 O +HETATM 2502 H1 WAT A 258 -14.273 -6.277 -25.039 1.00 0.00 3 H +HETATM 2503 H2 WAT A 258 -12.719 -6.269 -25.618 1.00 0.00 3 H +HETATM 2504 O WAT A 259 3.429 -20.402 4.105 1.00 34.27 3 O +HETATM 2505 H2 WAT A 259 2.710 -21.077 4.271 1.00 0.00 3 H +HETATM 2506 H1 WAT A 259 4.305 -20.833 3.890 1.00 0.00 3 H +HETATM 2507 O WAT A 260 -6.522 -32.396 -26.012 1.00 33.27 3 O +HETATM 2508 H1 WAT A 260 -6.470 -33.377 -25.826 1.00 0.00 3 H +HETATM 2509 H2 WAT A 260 -6.357 -31.849 -25.191 1.00 0.00 3 H +HETATM 2510 O WAT A 261 -6.171 -7.196 -15.650 1.00 29.43 3 O +HETATM 2511 H2 WAT A 261 -5.974 -7.698 -14.808 1.00 0.00 3 H +HETATM 2512 H1 WAT A 261 -5.354 -7.071 -16.213 1.00 0.00 3 H +HETATM 2513 O WAT A 262 -2.766 8.427 -2.074 1.00 32.20 3 O +HETATM 2514 H1 WAT A 262 -3.181 8.805 -1.246 1.00 0.00 3 H +HETATM 2515 H2 WAT A 262 -1.937 8.921 -2.337 1.00 0.00 3 H +HETATM 2516 O WAT A 263 -9.557 -12.058 -20.641 1.00 25.82 3 O +HETATM 2517 H2 WAT A 263 -10.535 -12.066 -20.850 1.00 0.00 3 H +HETATM 2518 H1 WAT A 263 -9.100 -11.252 -21.017 1.00 0.00 3 H +HETATM 2519 O WAT A 264 -9.611 -39.224 -23.705 1.00 32.97 3 O +HETATM 2520 H1 WAT A 264 -9.978 -38.389 -24.116 1.00 0.00 3 H +HETATM 2521 H2 WAT A 264 -9.712 -40.015 -24.309 1.00 0.00 3 H +HETATM 2522 O WAT A 265 5.949 -21.910 -3.330 1.00 33.72 3 O +HETATM 2523 H2 WAT A 265 5.359 -21.495 -4.023 1.00 0.00 3 H +HETATM 2524 H1 WAT A 265 6.118 -22.878 -3.513 1.00 0.00 3 H +HETATM 2525 O WAT A 266 -3.597 -13.297 4.671 1.00 27.52 3 O +HETATM 2526 H1 WAT A 266 -3.105 -12.767 5.362 1.00 0.00 3 H +HETATM 2527 H2 WAT A 266 -4.279 -12.686 4.269 1.00 0.00 3 H +HETATM 2528 O WAT A 267 -5.390 -33.296 -11.715 1.00 43.59 3 O +HETATM 2529 H2 WAT A 267 -5.482 -32.310 -11.854 1.00 0.00 3 H +HETATM 2530 H1 WAT A 267 -6.066 -33.648 -11.067 1.00 0.00 3 H +HETATM 2531 O WAT A 268 -15.771 -21.165 -3.958 1.00 27.68 3 O +HETATM 2532 H1 WAT A 268 -15.149 -21.225 -3.178 1.00 0.00 3 H +HETATM 2533 H2 WAT A 268 -15.400 -21.618 -4.769 1.00 0.00 3 H +HETATM 2534 O WAT A 269 4.205 1.902 -2.095 1.00 32.41 3 O +HETATM 2535 H2 WAT A 269 3.565 1.986 -1.331 1.00 0.00 3 H +HETATM 2536 H1 WAT A 269 4.165 2.692 -2.707 1.00 0.00 3 H +ENDMDL +END diff --git a/moleculekit/tools/preparation.py b/moleculekit/tools/preparation.py index 5479dbf7..a61f4111 100644 --- a/moleculekit/tools/preparation.py +++ b/moleculekit/tools/preparation.py @@ -450,20 +450,24 @@ def _check_frozen_histidines(mol_in, _no_prot): def _prepare_nucleics(mol): + resnames = ("T", "U", "G", "C", "A", "DG", "DC", "DA", "DT", "RU", "RG", "RC", "RA") # Renames residues to the names expected by PARSE. Fixes issues with 5' atoms. - nucl_mask = mol.atomselect("nucleic") + nucleic_sel = f"nucleic and resname {' '.join(resnames)}" + nucl_mask = mol.atomselect(nucleic_sel) uq_resn = mol.resname[nucl_mask] - # Clean 5' dangling P atom - for ch in np.unique(mol.get("chain", "nucleic")): - # First residue of that chain - resid = mol.resid[(mol.chain == ch) & mol.atomselect("nucleic")][0] - remsel = ( - (mol.chain == ch) - & (mol.resid == resid) - & np.isin(mol.name, ("P", "OP1", "OP2")) - ) - mol.remove(remsel, _logger=False) + if len(set(mol.resid[nucl_mask])) > 2: + # Need at least two nucleic residues to apply fixes + # Clean 5' dangling P atom + for ch in np.unique(mol.get("chain", nucleic_sel)): + # First residue of that chain + resid = mol.resid[(mol.chain == ch) & mol.atomselect(nucleic_sel)][0] + remsel = ( + (mol.chain == ch) + & (mol.resid == resid) + & np.isin(mol.name, ("P", "OP1", "OP2")) + ) + mol.remove(remsel, _logger=False) mapping = { "T": "DT", @@ -1462,6 +1466,21 @@ def test_cyclic_peptides_noncanonical(self): df, ) + def test_nucleiclike_ligand(self): + # The nucleic preparation of systemPrepare was accidentally removing the P atom from the ligand + # since it looked like a terminal nucleic acid phosphate. This test checks that the P atom is still there + test_home = os.path.join(self.home, "3U5S") + mol = Molecule(os.path.join(test_home, "3U5S.pdb")) + + pmol, df = systemPrepare(mol, return_details=True) + + self._compare_results( + os.path.join(test_home, "3U5S_prepared.pdb"), + os.path.join(test_home, "3U5S_prepared.csv"), + pmol, + df, + ) + if __name__ == "__main__": unittest.main(verbosity=2)