from __future__ import absolute_import, division, print_function from mmtbx.secondary_structure.build import ss_idealization as ssb import iotbx.pdb from iotbx.pdb import secondary_structure as ioss from scitbx.array_family import flex import mmtbx.model from six.moves import range tst_00_start_lines = """\ CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 ATOM 1 N SER A 2 35.297 13.646 38.741 1.00 25.20 N ATOM 2 CA SER A 2 36.338 14.513 38.201 1.00 23.89 C ATOM 3 C SER A 2 35.963 15.024 36.813 1.00 22.90 C ATOM 4 O SER A 2 36.377 16.112 36.414 1.00 23.08 O ATOM 5 CB SER A 2 37.676 13.773 38.145 1.00 23.11 C ATOM 6 N PRO A 3 35.174 14.230 36.074 1.00 22.39 N ATOM 7 CA PRO A 3 34.697 14.560 34.727 1.00 19.74 C ATOM 8 C PRO A 3 33.762 15.765 34.734 1.00 13.82 C ATOM 9 O PRO A 3 33.782 16.567 33.801 1.00 12.80 O ATOM 10 CB PRO A 3 33.930 13.302 34.316 1.00 23.07 C ATOM 11 N LEU A 4 32.952 15.881 35.782 1.00 11.29 N ATOM 12 CA LEU A 4 32.002 16.982 35.905 1.00 9.66 C ATOM 13 C LEU A 4 32.704 18.325 36.079 1.00 7.86 C ATOM 14 O LEU A 4 32.252 19.341 35.551 1.00 7.65 O ATOM 15 CB LEU A 4 31.045 16.734 37.073 1.00 10.57 C ATOM 16 N ALA A 5 33.804 18.327 36.825 1.00 8.13 N ATOM 17 CA ALA A 5 34.574 19.547 37.045 1.00 8.04 C ATOM 18 C ALA A 5 35.262 20.002 35.761 1.00 7.24 C ATOM 19 O ALA A 5 35.319 21.196 35.464 1.00 6.98 O ATOM 20 CB ALA A 5 35.597 19.336 38.151 1.00 9.33 C ATOM 21 N GLN A 6 35.778 19.040 35.003 1.00 6.89 N ATOM 22 CA GLN A 6 36.437 19.332 33.736 1.00 7.52 C ATOM 23 C GLN A 6 35.426 19.821 32.707 1.00 5.67 C ATOM 24 O GLN A 6 35.714 20.721 31.917 1.00 5.64 O ATOM 25 CB GLN A 6 37.166 18.093 33.212 1.00 9.58 C ATOM 26 N GLN A 7 34.239 19.223 32.724 1.00 5.24 N ATOM 27 CA GLN A 7 33.169 19.614 31.817 1.00 4.92 C ATOM 28 C GLN A 7 32.652 21.006 32.158 1.00 4.44 C ATOM 29 O GLN A 7 32.319 21.788 31.270 1.00 4.63 O ATOM 30 CB GLN A 7 32.024 18.600 31.868 1.00 5.87 C ATOM 31 N ILE A 8 32.582 21.306 33.451 1.00 4.24 N ATOM 32 CA ILE A 8 32.135 22.614 33.914 1.00 4.30 C ATOM 33 C ILE A 8 33.159 23.694 33.584 1.00 4.16 C ATOM 34 O ILE A 8 32.799 24.810 33.207 1.00 5.21 O ATOM 35 CB ILE A 8 31.871 22.618 35.431 1.00 4.60 C ATOM 36 N LYS A 9 34.437 23.355 33.727 1.00 4.57 N ATOM 37 CA LYS A 9 35.513 24.288 33.414 1.00 5.70 C ATOM 38 C LYS A 9 35.572 24.547 31.913 1.00 5.50 C ATOM 39 O LYS A 9 35.800 25.676 31.473 1.00 6.01 O ATOM 40 CB LYS A 9 36.855 23.746 33.909 1.00 8.15 C ATOM 41 N ASN A 10 35.358 23.493 31.131 1.00 5.00 N ATOM 42 CA ASN A 10 35.346 23.607 29.679 1.00 5.09 C ATOM 43 C ASN A 10 34.143 24.408 29.198 1.00 4.73 C ATOM 44 O ASN A 10 34.240 25.175 28.242 1.00 4.79 O ATOM 45 CB ASN A 10 35.350 22.222 29.030 1.00 5.93 C ATOM 46 N ILE A 11 33.010 24.220 29.866 1.00 4.14 N ATOM 47 CA ILE A 11 31.789 24.946 29.534 1.00 4.17 C ATOM 48 C ILE A 11 31.911 26.423 29.892 1.00 4.30 C ATOM 49 O ILE A 11 31.423 27.287 29.165 1.00 4.57 O ATOM 50 CB ILE A 11 30.563 24.354 30.253 1.00 4.26 C ATOM 51 N GLU A 12 32.554 26.705 31.021 1.00 5.14 N ATOM 52 CA GLU A 12 32.765 28.081 31.458 1.00 6.72 C ATOM 53 C GLU A 12 33.762 28.794 30.550 1.00 5.62 C ATOM 54 O GLU A 12 33.583 29.966 30.211 1.00 6.01 O ATOM 55 CB GLU A 12 33.253 28.115 32.908 1.00 8.41 C ATOM 56 N SER A 13 34.809 28.076 30.155 1.00 5.36 N ATOM 57 CA SER A 13 35.819 28.627 29.260 0.48 5.54 C ATOM 58 C SER A 13 35.220 28.870 27.881 1.00 4.98 C ATOM 59 O SER A 13 35.535 29.859 27.221 1.00 5.24 O ATOM 60 CB SER A 13 37.018 27.683 29.155 0.48 7.24 C ATOM 61 N PHE A 14 34.350 27.958 27.457 1.00 4.22 N ATOM 62 CA PHE A 14 33.665 28.082 26.177 1.00 4.26 C ATOM 63 C PHE A 14 32.679 29.242 26.205 1.00 3.83 C ATOM 64 O PHE A 14 32.483 29.920 25.201 1.00 4.21 O ATOM 65 CB PHE A 14 32.938 26.783 25.823 1.00 4.34 C ATOM 66 N ILE A 15 32.050 29.454 27.356 1.00 3.71 N ATOM 67 CA ILE A 15 31.101 30.549 27.522 1.00 3.57 C ATOM 68 C ILE A 15 31.803 31.904 27.525 1.00 3.45 C ATOM 69 O ILE A 15 31.312 32.867 26.935 1.00 3.86 O ATOM 70 CB ILE A 15 30.289 30.401 28.823 1.00 4.42 C ATOM 71 N HIS A 16 32.953 31.972 28.191 0.73 3.71 N ATOM 72 CA HIS A 16 33.733 33.204 28.237 0.73 3.79 C ATOM 73 C HIS A 16 34.322 33.510 26.864 0.73 3.39 C ATOM 74 O HIS A 16 34.358 34.666 26.428 0.73 3.85 O ATOM 75 CB HIS A 16 34.850 33.095 29.276 0.73 4.49 C ATOM 76 N GLN A 17 34.771 32.460 26.182 0.73 3.40 N ATOM 77 CA GLN A 17 35.326 32.593 24.843 0.73 3.79 C ATOM 78 C GLN A 17 34.237 33.024 23.872 0.73 3.29 C ATOM 79 O GLN A 17 34.486 33.794 22.952 0.73 3.69 O ATOM 80 CB GLN A 17 35.951 31.276 24.382 0.73 4.26 C ATOM 81 N ALA A 18 33.029 32.517 24.081 1.00 3.36 N ATOM 82 CA ALA A 18 31.889 32.893 23.257 1.00 3.89 C ATOM 83 C ALA A 18 31.514 34.345 23.518 1.00 4.05 C ATOM 84 O ALA A 18 31.092 35.060 22.610 1.00 4.91 O ATOM 85 CB ALA A 18 30.705 31.980 23.533 1.00 4.53 C ATOM 86 N LYS A 19 31.661 34.773 24.768 1.00 4.37 N ATOM 87 CA LYS A 19 31.330 36.142 25.141 1.00 5.39 C ATOM 88 C LYS A 19 32.309 37.167 24.571 1.00 5.25 C ATOM 89 O LYS A 19 31.891 38.187 24.022 1.00 5.52 O ATOM 90 CB LYS A 19 31.261 36.276 26.664 1.00 6.50 C ATOM 91 N ALA A 20 33.608 36.904 24.697 1.00 5.38 N ATOM 92 CA ALA A 20 34.602 37.833 24.160 1.00 5.88 C ATOM 93 C ALA A 20 34.717 37.749 22.638 1.00 5.38 C ATOM 94 O ALA A 20 34.663 38.763 21.943 1.00 6.73 O ATOM 95 CB ALA A 20 35.958 37.592 24.810 1.00 6.65 C ATOM 96 N ALA A 21 34.877 36.530 22.132 1.00 4.87 N ATOM 97 CA ALA A 21 34.919 36.267 20.695 1.00 5.54 C ATOM 98 C ALA A 21 33.517 36.185 20.104 1.00 4.89 C ATOM 99 O ALA A 21 32.541 36.580 20.741 1.00 5.59 O ATOM 100 CB ALA A 21 35.709 35.002 20.393 1.00 6.30 C ATOM 101 N GLY A 22 33.429 35.682 18.876 1.00 4.70 N ATOM 102 CA GLY A 22 32.150 35.469 18.222 1.00 4.84 C ATOM 103 C GLY A 22 31.234 34.541 19.001 1.00 4.56 C ATOM 104 O GLY A 22 31.687 33.750 19.830 1.00 5.92 O ATOM 105 N ARG A 23 29.938 34.639 18.724 1.00 4.30 N ATOM 106 CA ARG A 23 28.917 33.916 19.478 1.00 4.97 C ATOM 107 C ARG A 23 28.339 32.726 18.714 1.00 5.19 C ATOM 108 O ARG A 23 28.359 31.591 19.196 1.00 5.70 O ATOM 109 CB ARG A 23 27.792 34.865 19.896 1.00 5.52 C ATOM 110 N MET A 24 27.823 33.003 17.520 0.69 5.87 N ATOM 111 CA MET A 24 27.131 32.007 16.707 0.69 7.12 C ATOM 112 C MET A 24 27.979 30.787 16.355 0.69 6.14 C ATOM 113 O MET A 24 27.452 29.685 16.228 0.69 5.80 O ATOM 114 CB MET A 24 26.593 32.649 15.425 0.69 9.83 C ATOM 115 N ASP A 25 29.282 30.981 16.182 1.00 6.26 N ATOM 116 CA ASP A 25 30.170 29.863 15.877 1.00 6.70 C ATOM 117 C ASP A 25 30.293 28.915 17.070 1.00 5.34 C ATOM 118 O ASP A 25 30.261 27.691 16.913 1.00 5.81 O ATOM 119 CB ASP A 25 31.553 30.374 15.467 1.00 9.38 C ATOM 120 N GLU A 26 30.415 29.491 18.262 0.67 4.76 N ATOM 121 CA GLU A 26 30.516 28.708 19.488 0.67 4.83 C ATOM 122 C GLU A 26 29.195 28.010 19.790 0.67 4.62 C ATOM 123 O GLU A 26 29.175 26.864 20.246 0.67 4.93 O ATOM 124 CB GLU A 26 30.920 29.601 20.663 0.67 5.41 C ATOM 125 N VAL A 27 28.094 28.707 19.527 1.00 4.54 N ATOM 126 CA VAL A 27 26.766 28.144 19.737 1.00 5.02 C ATOM 127 C VAL A 27 26.514 27.000 18.761 1.00 4.94 C ATOM 128 O VAL A 27 25.883 26.003 19.109 1.00 5.05 O ATOM 129 CB VAL A 27 25.667 29.209 19.566 1.00 5.29 C ATOM 130 N ARG A 28 27.012 27.155 17.539 1.00 5.20 N ATOM 131 CA ARG A 28 26.880 26.126 16.515 1.00 5.54 C ATOM 132 C ARG A 28 27.724 24.906 16.863 1.00 4.76 C ATOM 133 O ARG A 28 27.311 23.770 16.630 1.00 5.46 O ATOM 134 CB ARG A 28 27.288 26.671 15.145 1.00 6.82 C ATOM 135 N THR A 29 28.908 25.147 17.418 1.00 4.62 N ATOM 136 CA THR A 29 29.787 24.058 17.829 1.00 5.38 C ATOM 137 C THR A 29 29.183 23.294 19.005 1.00 4.39 C ATOM 138 O THR A 29 29.254 22.064 19.065 1.00 5.02 O ATOM 139 CB THR A 29 31.182 24.575 18.224 1.00 7.77 C ATOM 140 N LEU A 30 28.579 24.032 19.931 1.00 4.10 N ATOM 141 CA LEU A 30 27.937 23.429 21.093 1.00 4.03 C ATOM 142 C LEU A 30 26.699 22.638 20.684 1.00 4.40 C ATOM 143 O LEU A 30 26.424 21.569 21.231 1.00 4.33 O ATOM 144 CB LEU A 30 27.563 24.502 22.117 1.00 4.41 C ATOM 145 N GLN A 31 25.956 23.171 19.719 1.00 4.65 N ATOM 146 CA GLN A 31 24.760 22.507 19.214 1.00 5.33 C ATOM 147 C GLN A 31 25.128 21.239 18.451 1.00 5.02 C ATOM 148 O GLN A 31 24.432 20.227 18.538 1.00 5.56 O ATOM 149 CB GLN A 31 23.961 23.450 18.314 1.00 6.58 C ATOM 150 N GLU A 32 26.224 21.304 17.702 1.00 5.72 N ATOM 151 CA GLU A 32 26.705 20.153 16.949 1.00 6.90 C ATOM 152 C GLU A 32 27.211 19.070 17.894 1.00 5.82 C ATOM 153 O GLU A 32 26.996 17.879 17.663 1.00 6.63 O ATOM 154 CB GLU A 32 27.816 20.568 15.982 1.00 10.01 C ATOM 155 N ASN A 33 27.881 19.491 18.963 1.00 5.36 N ATOM 156 CA ASN A 33 28.380 18.557 19.964 1.00 5.56 C ATOM 157 C ASN A 33 27.239 17.898 20.732 1.00 5.07 C ATOM 158 O ASN A 33 27.291 16.706 21.041 1.00 6.19 O ATOM 159 CB ASN A 33 29.329 19.264 20.933 1.00 6.47 C ATOM 160 N LEU A 34 26.207 18.681 21.030 1.00 4.51 N ATOM 161 CA LEU A 34 25.036 18.173 21.734 1.00 4.72 C ATOM 162 C LEU A 34 24.248 17.208 20.854 1.00 4.80 C ATOM 163 O LEU A 34 23.731 16.198 21.332 1.00 4.90 O ATOM 164 CB LEU A 34 24.138 19.327 22.184 1.00 4.81 C ATOM 165 N HIS A 35 24.161 17.528 19.567 1.00 5.03 N ATOM 166 CA HIS A 35 23.463 16.676 18.611 1.00 5.85 C ATOM 167 C HIS A 35 24.218 15.369 18.399 1.00 5.91 C ATOM 168 O HIS A 35 23.612 14.304 18.272 1.00 6.51 O ATOM 169 CB HIS A 35 23.283 17.402 17.276 1.00 7.35 C ATOM 170 N GLN A 36 25.544 15.458 18.365 1.00 5.86 N ATOM 171 CA GLN A 36 26.385 14.279 18.203 1.00 7.12 C ATOM 172 C GLN A 36 26.310 13.391 19.440 1.00 5.57 C ATOM 173 O GLN A 36 26.294 12.164 19.336 1.00 6.15 O ATOM 174 CB GLN A 36 27.835 14.686 17.934 1.00 10.81 C ATOM 175 N LEU A 37 26.261 14.020 20.611 1.00 4.79 N ATOM 176 CA LEU A 37 26.156 13.290 21.868 1.00 5.02 C ATOM 177 C LEU A 37 24.795 12.613 21.990 1.00 4.81 C ATOM 178 O LEU A 37 24.692 11.490 22.485 1.00 5.11 O ATOM 179 CB LEU A 37 26.386 14.228 23.055 1.00 5.48 C ATOM 180 N MET A 38 23.754 13.303 21.535 1.00 5.10 N ATOM 181 CA MET A 38 22.401 12.760 21.565 0.60 5.87 C ATOM 182 C MET A 38 22.262 11.601 20.584 1.00 5.55 C ATOM 183 O MET A 38 21.594 10.607 20.873 1.00 5.83 O ATOM 184 CB MET A 38 21.378 13.850 21.241 0.60 7.11 C ATOM 185 N HIS A 39 22.897 11.736 19.424 1.00 5.90 N ATOM 186 CA HIS A 39 22.871 10.689 18.410 1.00 6.60 C ATOM 187 C HIS A 39 23.647 9.464 18.879 1.00 6.76 C ATOM 188 O HIS A 39 23.242 8.328 18.631 1.00 7.35 O ATOM 189 CB HIS A 39 23.447 11.204 17.090 1.00 7.90 C ATOM 190 N GLU A 40 24.765 9.703 19.558 1.00 6.24 N ATOM 191 CA GLU A 40 25.583 8.621 20.092 1.00 7.45 C ATOM 192 C GLU A 40 24.859 7.903 21.225 1.00 6.69 C ATOM 193 O GLU A 40 24.937 6.680 21.348 1.00 7.99 O ATOM 194 CB GLU A 40 26.929 9.158 20.583 1.00 8.91 C ATOM 195 N TYR A 41 24.153 8.672 22.048 1.00 6.31 N ATOM 196 CA TYR A 41 23.389 8.109 23.156 1.00 6.52 C ATOM 197 C TYR A 41 22.206 7.298 22.641 1.00 6.93 C ATOM 198 O TYR A 41 21.872 6.249 23.194 1.00 7.89 O ATOM 199 CB TYR A 41 22.900 9.219 24.089 1.00 6.84 C ATOM 200 N PHE A 42 21.574 7.791 21.581 1.00 7.44 N ATOM 201 CA PHE A 42 20.448 7.095 20.968 1.00 9.29 C ATOM 202 C PHE A 42 20.907 5.812 20.283 1.00 11.50 C ATOM 203 O PHE A 42 20.219 4.792 20.331 1.00 13.50 O ATOM 204 CB PHE A 42 19.739 8.004 19.962 1.00 9.49 C ATOM 205 N GLN A 43 22.072 5.872 19.646 1.00 11.97 N ATOM 206 CA GLN A 43 22.637 4.711 18.968 1.00 13.21 C ATOM 207 C GLN A 43 23.083 3.647 19.966 1.00 16.37 C ATOM 208 O GLN A 43 22.917 2.451 19.727 1.00 17.39 O ATOM 209 CB GLN A 43 23.813 5.127 18.082 1.00 11.79 C ATOM 210 N GLN A 44 23.652 4.091 21.082 1.00 19.32 N ATOM 211 CA GLN A 44 24.109 3.178 22.125 1.00 22.77 C ATOM 212 C GLN A 44 22.935 2.498 22.821 1.00 25.16 C ATOM 213 O GLN A 44 23.114 1.528 23.557 1.00 27.03 O ATOM 214 CB GLN A 44 24.968 3.921 23.150 1.00 23.69 C TER """ tst_01_start_lines = """ CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 ATOM 1 N SER A 2 34.406 14.074 39.193 1.00 25.20 N ATOM 2 CA SER A 2 35.650 14.676 38.720 1.00 23.89 C ATOM 3 C SER A 2 35.652 14.973 37.209 1.00 22.90 C ATOM 4 O SER A 2 36.003 16.085 36.813 1.00 23.08 O ATOM 5 CB SER A 2 36.846 13.786 39.085 1.00 23.11 C ATOM 6 OG SER A 2 36.688 13.224 40.377 1.00 21.13 O ATOM 7 N PRO A 3 35.271 14.008 36.359 1.00 22.39 N ATOM 8 CA PRO A 3 35.247 14.320 34.919 1.00 19.74 C ATOM 9 C PRO A 3 34.131 15.273 34.536 1.00 13.82 C ATOM 10 O PRO A 3 34.335 16.145 33.682 1.00 12.80 O ATOM 11 CB PRO A 3 35.078 12.943 34.264 1.00 23.07 C ATOM 12 CG PRO A 3 34.365 12.142 35.278 1.00 24.21 C ATOM 13 CD PRO A 3 34.900 12.599 36.604 1.00 23.79 C ATOM 14 N LEU A 4 32.953 15.140 35.151 1.00 11.29 N ATOM 15 CA LEU A 4 31.842 16.029 34.822 1.00 9.66 C ATOM 16 C LEU A 4 32.126 17.459 35.265 1.00 7.86 C ATOM 17 O LEU A 4 31.771 18.414 34.563 1.00 7.65 O ATOM 18 CB LEU A 4 30.548 15.506 35.450 1.00 10.57 C ATOM 19 CG LEU A 4 30.507 15.261 36.962 1.00 11.83 C ATOM 20 CD1 LEU A 4 29.955 16.470 37.708 1.00 12.67 C ATOM 21 CD2 LEU A 4 29.695 14.015 37.281 1.00 13.04 C ATOM 22 N ALA A 5 32.784 17.630 36.414 1.00 8.13 N ATOM 23 CA ALA A 5 33.115 18.975 36.873 1.00 8.04 C ATOM 24 C ALA A 5 34.133 19.637 35.953 1.00 7.24 C ATOM 25 O ALA A 5 33.992 20.816 35.611 1.00 6.98 O ATOM 26 CB ALA A 5 33.638 18.927 38.309 1.00 9.33 C ATOM 27 N GLN A 6 35.143 18.885 35.510 1.00 6.89 N ATOM 28 CA GLN A 6 36.114 19.438 34.571 1.00 7.52 C ATOM 29 C GLN A 6 35.465 19.744 33.227 1.00 5.67 C ATOM 30 O GLN A 6 35.792 20.752 32.586 1.00 5.64 O ATOM 31 CB GLN A 6 37.285 18.471 34.396 1.00 9.58 C ATOM 32 CG GLN A 6 38.274 18.479 35.550 1.00 12.45 C ATOM 33 CD GLN A 6 39.606 19.097 35.172 1.00 16.41 C ATOM 34 OE1 GLN A 6 39.943 19.199 33.993 1.00 17.91 O ATOM 35 NE2 GLN A 6 40.371 19.512 36.175 1.00 18.48 N ATOM 36 N GLN A 7 34.524 18.899 32.796 1.00 5.24 N ATOM 37 CA GLN A 7 33.828 19.156 31.542 1.00 4.92 C ATOM 38 C GLN A 7 32.990 20.424 31.629 1.00 4.44 C ATOM 39 O GLN A 7 33.018 21.255 30.715 1.00 4.63 O ATOM 40 CB GLN A 7 32.956 17.957 31.170 1.00 5.87 C ATOM 41 CG GLN A 7 32.163 18.140 29.886 1.00 8.74 C ATOM 42 CD GLN A 7 30.750 17.601 29.994 1.00 11.90 C ATOM 43 OE1 GLN A 7 30.358 17.054 31.025 1.00 17.10 O ATOM 44 NE2 GLN A 7 29.976 17.753 28.926 1.00 12.32 N ATOM 45 N ILE A 8 32.276 20.615 32.740 1.00 4.24 N ATOM 46 CA ILE A 8 31.464 21.818 32.889 1.00 4.30 C ATOM 47 C ILE A 8 32.353 23.051 33.021 1.00 4.16 C ATOM 48 O ILE A 8 32.020 24.128 32.509 1.00 5.21 O ATOM 49 CB ILE A 8 30.480 21.670 34.068 1.00 4.60 C ATOM 50 CG1 ILE A 8 29.202 22.467 33.796 1.00 5.10 C ATOM 51 CG2 ILE A 8 31.099 22.110 35.388 1.00 4.97 C ATOM 52 CD1 ILE A 8 28.386 21.933 32.639 1.00 5.70 C ATOM 53 N LYS A 9 33.520 22.910 33.660 1.00 4.57 N ATOM 54 CA LYS A 9 34.420 24.049 33.795 1.00 5.70 C ATOM 55 C LYS A 9 34.997 24.465 32.447 1.00 5.50 C ATOM 56 O LYS A 9 35.036 25.659 32.128 1.00 6.01 O ATOM 57 CB LYS A 9 35.542 23.718 34.779 1.00 8.15 C ATOM 58 CG LYS A 9 36.199 24.937 35.406 1.00 13.11 C ATOM 59 CD LYS A 9 37.078 24.548 36.582 1.00 17.07 C ATOM 60 CE LYS A 9 38.267 23.715 36.131 1.00 20.09 C ATOM 61 NZ LYS A 9 39.237 23.487 37.238 1.00 22.35 N ATOM 62 N ASN A 10 35.420 23.499 31.626 1.00 5.00 N ATOM 63 CA ASN A 10 35.922 23.863 30.304 1.00 5.09 C ATOM 64 C ASN A 10 34.803 24.374 29.404 1.00 4.73 C ATOM 65 O ASN A 10 35.041 25.255 28.567 1.00 4.79 O ATOM 66 CB ASN A 10 36.678 22.696 29.655 1.00 5.93 C ATOM 67 CG ASN A 10 35.794 21.504 29.339 1.00 6.66 C ATOM 68 OD1 ASN A 10 34.783 21.619 28.645 1.00 7.40 O ATOM 69 ND2 ASN A 10 36.202 20.336 29.817 1.00 8.16 N ATOM 70 N ILE A 11 33.578 23.865 29.573 1.00 4.14 N ATOM 71 CA ILE A 11 32.456 24.379 28.795 1.00 4.17 C ATOM 72 C ILE A 11 32.191 25.836 29.146 1.00 4.30 C ATOM 73 O ILE A 11 32.011 26.679 28.258 1.00 4.57 O ATOM 74 CB ILE A 11 31.208 23.504 29.017 1.00 4.26 C ATOM 75 CG1 ILE A 11 31.288 22.231 28.171 1.00 4.74 C ATOM 76 CG2 ILE A 11 29.939 24.280 28.694 1.00 5.09 C ATOM 77 CD1 ILE A 11 30.152 21.262 28.415 1.00 5.63 C ATOM 78 N GLU A 12 32.215 26.164 30.439 1.00 5.14 N ATOM 79 CA GLU A 12 32.020 27.549 30.852 1.00 6.72 C ATOM 80 C GLU A 12 33.168 28.430 30.377 1.00 5.62 C ATOM 81 O GLU A 12 32.949 29.573 29.956 1.00 6.01 O ATOM 82 CB GLU A 12 31.871 27.629 32.371 1.00 8.41 C ATOM 83 CG GLU A 12 31.058 28.820 32.853 1.00 10.55 C ATOM 84 CD GLU A 12 31.919 29.896 33.485 1.00 11.85 C ATOM 85 OE1 GLU A 12 33.021 29.568 33.973 1.00 13.15 O ATOM 86 OE2 GLU A 12 31.495 31.070 33.493 1.00 11.88 O ATOM 87 N SER A 13 34.395 27.907 30.401 1.00 5.36 N ATOM 88 CA SER A 13 35.537 28.704 29.968 0.48 5.54 C ATOM 89 C SER A 13 35.456 29.021 28.479 1.00 4.98 C ATOM 90 O SER A 13 35.663 30.171 28.069 1.00 5.24 O ATOM 91 CB SER A 13 36.839 27.973 30.295 0.48 7.24 C ATOM 92 OG SER A 13 37.946 28.596 29.667 0.48 8.58 O ATOM 93 N PHE A 14 35.126 28.026 27.649 1.00 4.22 N ATOM 94 CA PHE A 14 35.038 28.334 26.226 1.00 4.26 C ATOM 95 C PHE A 14 33.790 29.148 25.894 1.00 3.83 C ATOM 96 O PHE A 14 33.827 29.951 24.957 1.00 4.21 O ATOM 97 CB PHE A 14 35.193 27.071 25.347 1.00 4.34 C ATOM 98 CG PHE A 14 34.038 26.087 25.368 1.00 4.32 C ATOM 99 CD1 PHE A 14 34.287 24.750 25.636 1.00 5.73 C ATOM 100 CD2 PHE A 14 32.748 26.454 25.018 1.00 4.92 C ATOM 101 CE1 PHE A 14 33.268 23.818 25.617 1.00 6.75 C ATOM 102 CE2 PHE A 14 31.723 25.529 25.013 1.00 5.77 C ATOM 103 CZ PHE A 14 31.983 24.210 25.310 1.00 6.41 C ATOM 104 N ILE A 15 32.696 29.006 26.651 1.00 3.71 N ATOM 105 CA ILE A 15 31.547 29.870 26.392 1.00 3.57 C ATOM 106 C ILE A 15 31.869 31.317 26.759 1.00 3.45 C ATOM 107 O ILE A 15 31.454 32.244 26.054 1.00 3.86 O ATOM 108 CB ILE A 15 30.287 29.342 27.113 1.00 4.42 C ATOM 109 CG1 ILE A 15 29.028 29.728 26.334 1.00 5.07 C ATOM 110 CG2 ILE A 15 30.181 29.859 28.539 1.00 5.27 C ATOM 111 CD1 ILE A 15 29.057 29.319 24.882 1.00 5.89 C ATOM 112 N HIS A 16 32.648 31.542 27.823 0.73 3.71 N ATOM 113 CA HIS A 16 33.061 32.904 28.149 0.73 3.79 C ATOM 114 C HIS A 16 34.024 33.454 27.102 0.73 3.39 C ATOM 115 O HIS A 16 33.933 34.628 26.717 0.73 3.85 O ATOM 116 CB HIS A 16 33.697 32.942 29.538 0.73 4.49 C ATOM 117 CG HIS A 16 33.432 34.209 30.290 0.73 5.87 C ATOM 118 ND1 HIS A 16 32.233 34.464 30.919 0.73 8.05 N ATOM 119 CD2 HIS A 16 34.212 35.293 30.513 0.73 5.56 C ATOM 120 CE1 HIS A 16 32.285 35.650 31.498 0.73 7.55 C ATOM 121 NE2 HIS A 16 33.475 36.174 31.267 0.73 6.08 N ATOM 122 N GLN A 17 34.937 32.612 26.609 0.73 3.40 N ATOM 123 CA GLN A 17 35.849 33.060 25.562 0.73 3.79 C ATOM 124 C GLN A 17 35.102 33.377 24.271 0.73 3.29 C ATOM 125 O GLN A 17 35.473 34.316 23.559 0.73 3.69 O ATOM 126 CB GLN A 17 36.940 32.010 25.329 0.73 4.26 C ATOM 127 CG GLN A 17 36.804 31.193 24.052 0.73 5.23 C ATOM 128 CD GLN A 17 37.890 30.145 23.912 0.73 7.38 C ATOM 129 OE1 GLN A 17 38.792 30.054 24.745 0.73 8.36 O ATOM 130 NE2 GLN A 17 37.810 29.347 22.853 0.73 9.04 N ATOM 131 N ALA A 18 34.040 32.627 23.962 1.00 3.36 N ATOM 132 CA ALA A 18 33.230 32.928 22.786 1.00 3.89 C ATOM 133 C ALA A 18 32.415 34.199 22.981 1.00 4.05 C ATOM 134 O ALA A 18 32.272 35.000 22.049 1.00 4.91 O ATOM 135 CB ALA A 18 32.312 31.752 22.469 1.00 4.53 C ATOM 136 N LYS A 19 31.873 34.406 24.184 1.00 4.37 N ATOM 137 CA LYS A 19 31.121 35.626 24.450 1.00 5.39 C ATOM 138 C LYS A 19 32.019 36.849 24.336 1.00 5.25 C ATOM 139 O LYS A 19 31.579 37.915 23.889 1.00 5.52 O ATOM 140 CB LYS A 19 30.476 35.556 25.834 1.00 6.50 C ATOM 141 CG LYS A 19 29.188 36.352 25.960 1.00 7.77 C ATOM 142 CD LYS A 19 28.242 35.717 26.966 1.00 10.16 C ATOM 143 CE LYS A 19 27.556 34.492 26.381 1.00 12.49 C ATOM 144 NZ LYS A 19 26.524 33.941 27.302 1.00 15.57 N ATOM 145 N ALA A 20 33.284 36.716 24.739 1.00 5.38 N ATOM 146 CA ALA A 20 34.236 37.796 24.503 1.00 5.88 C ATOM 147 C ALA A 20 34.551 37.944 23.016 1.00 5.38 C ATOM 148 O ALA A 20 34.554 39.060 22.485 1.00 6.73 O ATOM 149 CB ALA A 20 35.515 37.554 25.303 1.00 6.65 C ATOM 150 N ALA A 21 34.820 36.830 22.330 1.00 4.87 N ATOM 151 CA ALA A 21 35.054 36.852 20.885 1.00 5.54 C ATOM 152 C ALA A 21 33.744 36.915 20.101 1.00 4.89 C ATOM 153 O ALA A 21 32.953 37.850 20.258 1.00 5.59 O ATOM 154 CB ALA A 21 35.880 35.629 20.473 1.00 6.30 C ATOM 155 N GLY A 22 33.510 35.920 19.244 1.00 4.70 N ATOM 156 CA GLY A 22 32.291 35.852 18.458 1.00 4.84 C ATOM 157 C GLY A 22 31.400 34.733 18.952 1.00 4.56 C ATOM 158 O GLY A 22 31.849 33.811 19.640 1.00 5.92 O ATOM 159 N ARG A 23 30.123 34.810 18.572 1.00 4.30 N ATOM 160 CA ARG A 23 29.089 33.993 19.194 1.00 4.97 C ATOM 161 C ARG A 23 28.401 33.034 18.229 1.00 5.19 C ATOM 162 O ARG A 23 28.118 31.896 18.608 1.00 5.70 O ATOM 163 CB ARG A 23 28.049 34.905 19.862 1.00 5.52 C ATOM 164 CG ARG A 23 27.232 34.223 20.947 1.00 6.50 C ATOM 165 CD ARG A 23 25.919 34.951 21.188 1.00 7.51 C ATOM 166 NE ARG A 23 25.127 34.316 22.237 1.00 8.98 N ATOM 167 CZ ARG A 23 25.009 34.788 23.474 1.00 10.56 C ATOM 168 NH1 ARG A 23 24.266 34.144 24.364 1.00 10.81 N ATOM 169 NH2 ARG A 23 25.633 35.905 23.821 1.00 11.93 N ATOM 170 N MET A 24 28.115 33.455 16.994 0.69 5.87 N ATOM 171 CA MET A 24 27.227 32.666 16.141 0.69 7.12 C ATOM 172 C MET A 24 27.867 31.348 15.717 0.69 6.14 C ATOM 173 O MET A 24 27.240 30.284 15.810 0.69 5.80 O ATOM 174 CB MET A 24 26.822 33.482 14.913 0.69 9.83 C ATOM 175 CG MET A 24 27.848 34.521 14.492 0.69 13.17 C ATOM 176 SD MET A 24 27.247 35.602 13.180 0.69 13.65 S ATOM 177 CE MET A 24 26.251 36.755 14.121 0.69 13.09 C ATOM 178 N ASP A 25 29.126 31.390 15.278 1.00 6.26 N ATOM 179 CA ASP A 25 29.788 30.162 14.854 1.00 6.70 C ATOM 180 C ASP A 25 29.993 29.219 16.031 1.00 5.34 C ATOM 181 O ASP A 25 29.821 28.000 15.899 1.00 5.81 O ATOM 182 CB ASP A 25 31.123 30.487 14.185 1.00 9.38 C ATOM 183 CG ASP A 25 31.909 31.544 14.936 1.00 13.52 C ATOM 184 OD1 ASP A 25 31.368 32.111 15.909 1.00 14.07 O ATOM 185 OD2 ASP A 25 33.068 31.809 14.553 1.00 17.20 O ATOM 186 N GLU A 26 30.326 29.768 17.200 0.67 4.76 N ATOM 187 CA GLU A 26 30.545 28.922 18.366 0.67 4.83 C ATOM 188 C GLU A 26 29.250 28.275 18.839 0.67 4.62 C ATOM 189 O GLU A 26 29.247 27.100 19.214 0.67 4.93 O ATOM 190 CB GLU A 26 31.188 29.724 19.494 0.67 5.41 C ATOM 191 CG GLU A 26 31.798 28.848 20.575 0.67 6.20 C ATOM 192 CD GLU A 26 30.880 28.677 21.769 0.67 7.05 C ATOM 193 OE1 GLU A 26 29.734 29.168 21.714 0.67 7.13 O ATOM 194 OE2 GLU A 26 31.306 28.054 22.763 0.67 8.43 O ATOM 195 N VAL A 27 28.135 29.012 18.822 1.00 4.54 N ATOM 196 CA VAL A 27 26.875 28.408 19.248 1.00 5.02 C ATOM 197 C VAL A 27 26.405 27.374 18.231 1.00 4.94 C ATOM 198 O VAL A 27 25.830 26.346 18.602 1.00 5.05 O ATOM 199 CB VAL A 27 25.797 29.476 19.528 1.00 5.29 C ATOM 200 CG1 VAL A 27 26.246 30.412 20.644 1.00 5.41 C ATOM 201 CG2 VAL A 27 25.426 30.247 18.274 1.00 6.00 C ATOM 202 N ARG A 28 26.669 27.601 16.938 1.00 5.20 N ATOM 203 CA ARG A 28 26.324 26.581 15.951 1.00 5.54 C ATOM 204 C ARG A 28 27.152 25.315 16.152 1.00 4.76 C ATOM 205 O ARG A 28 26.618 24.198 16.093 1.00 5.46 O ATOM 206 CB ARG A 28 26.516 27.132 14.538 1.00 6.82 C ATOM 207 CG ARG A 28 25.943 26.248 13.444 1.00 9.78 C ATOM 208 CD ARG A 28 26.151 26.864 12.070 1.00 13.05 C ATOM 209 NE ARG A 28 25.672 25.993 11.001 1.00 17.58 N ATOM 210 CZ ARG A 28 26.420 25.084 10.385 1.00 20.46 C ATOM 211 NH1 ARG A 28 25.900 24.335 9.423 1.00 20.45 N ATOM 212 NH2 ARG A 28 27.690 24.923 10.732 1.00 21.92 N ATOM 213 N THR A 29 28.449 25.469 16.431 1.00 4.62 N ATOM 214 CA THR A 29 29.288 24.302 16.684 1.00 5.38 C ATOM 215 C THR A 29 28.875 23.593 17.969 1.00 4.39 C ATOM 216 O THR A 29 28.889 22.360 18.034 1.00 5.02 O ATOM 217 CB THR A 29 30.761 24.707 16.747 1.00 7.77 C ATOM 218 OG1 THR A 29 30.920 25.804 17.655 1.00 9.68 O ATOM 219 CG2 THR A 29 31.262 25.115 15.369 1.00 8.93 C ATOM 220 N LEU A 30 28.484 24.355 18.994 1.00 4.10 N ATOM 221 CA LEU A 30 28.026 23.747 20.238 1.00 4.03 C ATOM 222 C LEU A 30 26.719 22.993 20.048 1.00 4.40 C ATOM 223 O LEU A 30 26.548 21.908 20.611 1.00 4.33 O ATOM 224 CB LEU A 30 27.863 24.818 21.316 1.00 4.41 C ATOM 225 CG LEU A 30 28.940 24.866 22.399 1.00 5.82 C ATOM 226 CD1 LEU A 30 30.313 25.071 21.778 1.00 7.43 C ATOM 227 CD2 LEU A 30 28.627 25.963 23.402 1.00 7.81 C ATOM 228 N GLN A 31 25.797 23.534 19.249 1.00 4.65 N ATOM 229 CA GLN A 31 24.556 22.821 18.972 1.00 5.33 C ATOM 230 C GLN A 31 24.822 21.548 18.179 1.00 5.02 C ATOM 231 O GLN A 31 24.220 20.503 18.453 1.00 5.56 O ATOM 232 CB GLN A 31 23.582 23.730 18.223 1.00 6.58 C ATOM 233 CG GLN A 31 22.873 24.743 19.107 1.00 9.50 C ATOM 234 CD GLN A 31 22.308 25.908 18.320 1.00 12.70 C ATOM 235 OE1 GLN A 31 22.575 26.055 17.127 1.00 14.44 O ATOM 236 NE2 GLN A 31 21.521 26.746 18.985 1.00 13.69 N ATOM 237 N GLU A 32 25.749 21.605 17.218 1.00 5.72 N ATOM 238 CA GLU A 32 26.091 20.402 16.465 1.00 6.90 C ATOM 239 C GLU A 32 26.744 19.355 17.362 1.00 5.82 C ATOM 240 O GLU A 32 26.439 18.160 17.256 1.00 6.63 O ATOM 241 CB GLU A 32 27.008 20.757 15.296 1.00 10.01 C ATOM 242 CG GLU A 32 26.300 21.436 14.135 1.00 16.02 C ATOM 243 CD GLU A 32 27.262 21.925 13.071 1.00 22.44 C ATOM 244 OE1 GLU A 32 28.484 21.934 13.330 1.00 25.00 O ATOM 245 OE2 GLU A 32 26.797 22.299 11.973 1.00 24.85 O ATOM 246 N ASN A 33 27.618 19.787 18.274 1.00 5.36 N ATOM 247 CA ASN A 33 28.261 18.849 19.188 1.00 5.56 C ATOM 248 C ASN A 33 27.256 18.244 20.160 1.00 5.07 C ATOM 249 O ASN A 33 27.323 17.049 20.463 1.00 6.19 O ATOM 250 CB ASN A 33 29.390 19.546 19.947 1.00 6.47 C ATOM 251 CG ASN A 33 30.596 19.825 19.071 1.00 8.34 C ATOM 252 OD1 ASN A 33 30.940 19.030 18.196 1.00 11.36 O ATOM 253 ND2 ASN A 33 31.245 20.960 19.301 1.00 8.04 N ATOM 254 N LEU A 34 26.302 19.045 20.640 1.00 4.51 N ATOM 255 CA LEU A 34 25.277 18.518 21.534 1.00 4.72 C ATOM 256 C LEU A 34 24.372 17.530 20.810 1.00 4.80 C ATOM 257 O LEU A 34 23.995 16.497 21.377 1.00 4.90 O ATOM 258 CB LEU A 34 24.458 19.664 22.128 1.00 4.81 C ATOM 259 CG LEU A 34 24.657 19.937 23.620 1.00 4.99 C ATOM 260 CD1 LEU A 34 26.062 20.453 23.889 1.00 5.66 C ATOM 261 CD2 LEU A 34 23.614 20.919 24.130 1.00 6.50 C ATOM 262 N HIS A 35 24.037 17.810 19.548 1.00 5.03 N ATOM 263 CA HIS A 35 23.225 16.871 18.782 1.00 5.85 C ATOM 264 C HIS A 35 23.980 15.572 18.528 1.00 5.91 C ATOM 265 O HIS A 35 23.402 14.483 18.630 1.00 6.51 O ATOM 266 CB HIS A 35 22.790 17.508 17.463 1.00 7.35 C ATOM 267 CG HIS A 35 21.672 18.494 17.608 1.00 10.07 C ATOM 268 ND1 HIS A 35 21.887 19.850 17.726 1.00 13.24 N ATOM 269 CD2 HIS A 35 20.330 18.320 17.654 1.00 10.94 C ATOM 270 CE1 HIS A 35 20.726 20.470 17.838 1.00 14.19 C ATOM 271 NE2 HIS A 35 19.765 19.564 17.797 1.00 13.06 N ATOM 272 N GLN A 36 25.279 15.661 18.229 1.00 5.86 N ATOM 273 CA GLN A 36 26.061 14.447 18.014 1.00 7.12 C ATOM 274 C GLN A 36 26.211 13.651 19.308 1.00 5.57 C ATOM 275 O GLN A 36 26.159 12.416 19.290 1.00 6.15 O ATOM 276 CB GLN A 36 27.424 14.798 17.407 1.00 10.81 C ATOM 277 CG GLN A 36 28.592 14.846 18.382 1.00 15.82 C ATOM 278 CD GLN A 36 29.891 15.255 17.715 1.00 20.43 C ATOM 279 OE1 GLN A 36 29.943 15.458 16.502 1.00 21.72 O ATOM 280 NE2 GLN A 36 30.949 15.379 18.508 1.00 22.23 N ATOM 281 N LEU A 37 26.352 14.338 20.446 1.00 4.79 N ATOM 282 CA LEU A 37 26.445 13.639 21.722 1.00 5.02 C ATOM 283 C LEU A 37 25.126 12.964 22.077 1.00 4.81 C ATOM 284 O LEU A 37 25.117 11.831 22.572 1.00 5.11 O ATOM 285 CB LEU A 37 26.867 14.612 22.823 1.00 5.48 C ATOM 286 CG LEU A 37 26.728 14.123 24.266 1.00 7.48 C ATOM 287 CD1 LEU A 37 27.780 13.069 24.580 1.00 8.34 C ATOM 288 CD2 LEU A 37 26.822 15.287 25.241 1.00 9.38 C ATOM 289 N MET A 38 24.001 13.629 21.804 1.00 5.10 N ATOM 290 CA MET A 38 22.703 13.013 22.057 0.60 5.87 C ATOM 291 C MET A 38 22.477 11.813 21.146 1.00 5.55 C ATOM 292 O MET A 38 21.943 10.787 21.584 1.00 5.83 O ATOM 293 CB MET A 38 21.589 14.044 21.877 0.60 7.11 C ATOM 294 CG MET A 38 20.241 13.603 22.425 0.60 8.46 C ATOM 295 SD MET A 38 18.991 14.897 22.321 0.60 10.21 S ATOM 296 CE MET A 38 18.644 14.893 20.564 0.60 11.26 C ATOM 297 N HIS A 39 22.905 11.908 19.885 1.00 5.90 N ATOM 298 CA HIS A 39 22.765 10.775 18.976 1.00 6.60 C ATOM 299 C HIS A 39 23.638 9.605 19.411 1.00 6.76 C ATOM 300 O HIS A 39 23.205 8.448 19.360 1.00 7.35 O ATOM 301 CB HIS A 39 23.108 11.202 17.549 1.00 7.90 C ATOM 302 CG HIS A 39 22.023 11.981 16.873 1.00 9.99 C ATOM 303 ND1 HIS A 39 21.973 13.358 16.894 1.00 11.79 N ATOM 304 CD2 HIS A 39 20.947 11.576 16.158 1.00 10.09 C ATOM 305 CE1 HIS A 39 20.913 13.768 16.221 1.00 11.60 C ATOM 306 NE2 HIS A 39 20.273 12.707 15.764 1.00 10.84 N ATOM 307 N GLU A 40 24.862 9.884 19.870 1.00 6.24 N ATOM 308 CA GLU A 40 25.726 8.811 20.348 1.00 7.45 C ATOM 309 C GLU A 40 25.188 8.186 21.631 1.00 6.69 C ATOM 310 O GLU A 40 25.300 6.969 21.817 1.00 7.99 O ATOM 311 CB GLU A 40 27.156 9.330 20.539 1.00 8.91 C ATOM 312 CG GLU A 40 27.585 9.564 21.980 1.00 12.58 C ATOM 313 CD GLU A 40 29.016 10.053 22.090 1.00 17.22 C ATOM 314 OE1 GLU A 40 29.644 10.299 21.039 1.00 19.50 O ATOM 315 OE2 GLU A 40 29.513 10.190 23.228 1.00 19.12 O ATOM 316 N TYR A 41 24.581 8.989 22.511 1.00 6.31 N ATOM 317 CA TYR A 41 23.987 8.438 23.725 1.00 6.52 C ATOM 318 C TYR A 41 22.765 7.587 23.405 1.00 6.93 C ATOM 319 O TYR A 41 22.534 6.555 24.046 1.00 7.89 O ATOM 320 CB TYR A 41 23.620 9.566 24.688 1.00 6.84 C ATOM 321 CG TYR A 41 23.436 9.114 26.119 1.00 7.08 C ATOM 322 CD1 TYR A 41 24.526 8.750 26.899 1.00 8.09 C ATOM 323 CD2 TYR A 41 22.172 9.052 26.691 1.00 8.31 C ATOM 324 CE1 TYR A 41 24.362 8.336 28.207 1.00 8.88 C ATOM 325 CE2 TYR A 41 21.998 8.639 27.998 1.00 8.84 C ATOM 326 CZ TYR A 41 23.096 8.282 28.752 1.00 9.01 C ATOM 327 OH TYR A 41 22.928 7.871 30.054 1.00 9.91 O ATOM 328 N PHE A 42 21.967 8.005 22.419 1.00 7.44 N ATOM 329 CA PHE A 42 20.818 7.204 22.010 1.00 9.29 C ATOM 330 C PHE A 42 21.258 5.906 21.343 1.00 11.50 C ATOM 331 O PHE A 42 20.629 4.859 21.536 1.00 13.50 O ATOM 332 CB PHE A 42 19.921 8.013 21.073 1.00 9.49 C ATOM 333 CG PHE A 42 18.539 7.445 20.919 1.00 9.99 C ATOM 334 CD1 PHE A 42 17.621 7.530 21.953 1.00 11.43 C ATOM 335 CD2 PHE A 42 18.157 6.828 19.739 1.00 10.35 C ATOM 336 CE1 PHE A 42 16.348 7.009 21.813 1.00 11.84 C ATOM 337 CE2 PHE A 42 16.885 6.305 19.593 1.00 11.43 C ATOM 338 CZ PHE A 42 15.980 6.396 20.632 1.00 12.29 C ATOM 339 N GLN A 43 22.333 5.955 20.552 1.00 11.97 N ATOM 340 CA GLN A 43 22.837 4.742 19.916 1.00 13.21 C ATOM 341 C GLN A 43 23.436 3.785 20.939 1.00 16.37 C ATOM 342 O GLN A 43 23.265 2.565 20.830 1.00 17.39 O ATOM 343 CB GLN A 43 23.870 5.101 18.847 1.00 11.79 C ATOM 344 CG GLN A 43 24.156 3.981 17.860 1.00 11.86 C ATOM 345 CD GLN A 43 25.046 4.427 16.716 1.00 12.53 C ATOM 346 OE1 GLN A 43 25.415 5.597 16.621 1.00 14.19 O ATOM 347 NE2 GLN A 43 25.396 3.492 15.840 1.00 13.65 N ATOM 348 N GLN A 44 24.141 4.313 21.935 1.00 19.32 N ATOM 349 CA GLN A 44 24.715 3.485 22.989 1.00 22.77 C ATOM 350 C GLN A 44 23.627 2.896 23.880 1.00 25.16 C ATOM 351 O GLN A 44 23.715 1.744 24.305 1.00 27.03 O ATOM 352 CB GLN A 44 25.702 4.297 23.831 1.00 23.69 C TER """ tst_02_start_lines = """\ CRYST1 39.979 38.891 33.998 90.00 90.00 90.00 P 1 SCALE1 0.025013 0.000000 0.000000 0.00000 SCALE2 0.000000 0.025713 0.000000 0.00000 SCALE3 0.000000 0.000000 0.029413 0.00000 ATOM 1 N ALA A 21 8.035 20.299 4.150 1.00 33.96 N ATOM 2 CA ALA A 21 9.085 20.780 5.040 1.00 32.69 C ATOM 3 C ALA A 21 9.114 19.980 6.338 1.00 32.55 C ATOM 4 O ALA A 21 8.257 20.152 7.204 1.00 33.56 O ATOM 5 CB ALA A 21 8.893 22.260 5.334 1.00 33.18 C ATOM 6 N ALA A 22 10.106 19.104 6.465 1.00 31.24 N ATOM 7 CA ALA A 22 10.248 18.275 7.655 1.00 30.10 C ATOM 8 C ALA A 22 11.377 18.783 8.546 1.00 29.32 C ATOM 9 O ALA A 22 12.549 18.724 8.173 1.00 30.19 O ATOM 10 CB ALA A 22 10.491 16.826 7.266 1.00 30.34 C ATOM 11 N ALA A 23 11.017 19.283 9.723 1.00 27.76 N ATOM 12 CA ALA A 23 11.998 19.805 10.666 1.00 26.26 C ATOM 13 C ALA A 23 11.854 19.144 12.033 1.00 23.38 C ATOM 14 O ALA A 23 11.027 18.251 12.217 1.00 25.31 O ATOM 15 CB ALA A 23 11.863 21.315 10.790 1.00 27.05 C ATOM 16 N ALA A 24 12.663 19.590 12.988 1.00 19.15 N ATOM 17 CA ALA A 24 12.633 19.039 14.337 1.00 17.40 C ATOM 18 C ALA A 24 11.922 19.980 15.304 1.00 15.24 C ATOM 19 O ALA A 24 12.393 21.086 15.567 1.00 15.15 O ATOM 20 CB ALA A 24 14.044 18.750 14.822 1.00 16.09 C ATOM 21 N ALA A 25 10.786 19.533 15.829 1.00 13.99 N ATOM 22 CA ALA A 25 10.015 20.329 16.776 1.00 13.94 C ATOM 23 C ALA A 25 10.239 19.843 18.204 1.00 12.79 C ATOM 24 O ALA A 25 10.365 18.643 18.449 1.00 11.77 O ATOM 25 CB ALA A 25 8.536 20.287 16.426 1.00 14.72 C ATOM 26 N ALA A 26 10.287 20.782 19.143 1.00 11.97 N ATOM 27 CA ALA A 26 10.504 20.451 20.547 1.00 12.04 C ATOM 28 C ALA A 26 9.246 19.858 21.172 1.00 10.98 C ATOM 29 O ALA A 26 8.158 20.424 21.059 1.00 12.65 O ATOM 30 CB ALA A 26 10.949 21.684 21.319 1.00 11.63 C ATOM 31 N ALA A 27 9.402 18.715 21.831 1.00 10.67 N ATOM 32 CA ALA A 27 8.280 18.044 22.478 1.00 12.41 C ATOM 33 C ALA A 27 8.017 18.628 23.862 1.00 13.93 C ATOM 34 O ALA A 27 8.706 19.549 24.300 1.00 14.04 O ATOM 35 CB ALA A 27 8.541 16.549 22.574 1.00 12.92 C ATOM 36 N ALA A 28 7.014 18.086 24.546 1.00 15.45 N ATOM 37 CA ALA A 28 6.660 18.549 25.882 1.00 17.17 C ATOM 38 C ALA A 28 7.601 17.969 26.932 1.00 16.56 C ATOM 39 O ALA A 28 7.858 16.765 26.952 1.00 18.23 O ATOM 40 CB ALA A 28 5.218 18.186 26.203 1.00 17.15 C ATOM 41 N GLY A 29 8.113 18.833 27.803 1.00 18.72 N ATOM 42 CA GLY A 29 9.016 18.408 28.856 1.00 18.52 C ATOM 43 C GLY A 29 10.462 18.764 28.570 1.00 18.48 C ATOM 44 O GLY A 29 11.301 18.760 29.470 1.00 19.65 O ATOM 45 N ALA A 30 10.753 19.073 27.311 1.00 17.32 N ATOM 46 CA ALA A 30 12.107 19.433 26.905 1.00 16.80 C ATOM 47 C ALA A 30 12.217 20.928 26.624 1.00 16.52 C ATOM 48 O ALA A 30 11.285 21.541 26.102 1.00 17.70 O ATOM 49 CB ALA A 30 12.525 18.631 25.683 1.00 15.92 C ATOM 50 N ALA A 31 13.360 21.509 26.972 1.00 17.28 N ATOM 51 CA ALA A 31 13.591 22.933 26.761 1.00 16.91 C ATOM 52 C ALA A 31 14.726 23.168 25.770 1.00 16.03 C ATOM 53 O ALA A 31 15.327 22.221 25.263 1.00 14.98 O ATOM 54 CB ALA A 31 13.890 23.623 28.083 1.00 17.76 C ATOM 55 N ALA A 32 15.014 24.438 25.499 1.00 16.22 N ATOM 56 CA ALA A 32 16.077 24.804 24.571 1.00 16.19 C ATOM 57 C ALA A 32 17.454 24.603 25.197 1.00 14.39 C ATOM 58 O ALA A 32 17.594 24.584 26.420 1.00 15.02 O ATOM 59 CB ALA A 32 15.908 26.246 24.116 1.00 18.18 C ATOM 60 N ALA A 33 18.466 24.453 24.349 1.00 13.72 N ATOM 61 CA ALA A 33 19.836 24.268 24.814 1.00 13.64 C ATOM 62 C ALA A 33 20.441 25.587 25.284 1.00 12.50 C ATOM 63 O ALA A 33 20.243 26.629 24.660 1.00 12.22 O ATOM 64 CB ALA A 33 20.690 23.656 23.714 1.00 14.15 C ATOM 65 N ALA A 34 21.178 25.534 26.389 1.00 12.12 N ATOM 66 CA ALA A 34 21.807 26.725 26.950 1.00 12.41 C ATOM 67 C ALA A 34 23.098 27.068 26.213 1.00 13.60 C ATOM 68 O ALA A 34 24.003 26.240 26.107 1.00 15.68 O ATOM 69 CB ALA A 34 22.080 26.530 28.433 1.00 12.66 C ATOM 70 N ALA A 35 23.176 28.295 25.706 1.00 14.17 N ATOM 71 CA ALA A 35 24.355 28.754 24.981 1.00 16.12 C ATOM 72 C ALA A 35 25.475 29.145 25.941 1.00 15.11 C ATOM 73 O ALA A 35 25.219 29.625 27.045 1.00 16.45 O ATOM 74 CB ALA A 35 23.998 29.925 24.078 1.00 16.47 C ATOM 75 N GLY A 36 26.715 28.936 25.512 1.00 14.18 N ATOM 76 CA GLY A 36 27.869 29.252 26.333 1.00 13.93 C ATOM 77 C GLY A 36 28.258 30.716 26.267 1.00 13.16 C ATOM 78 O GLY A 36 27.771 31.461 25.417 1.00 12.39 O ATOM 79 N ALA A 37 29.142 31.128 27.171 1.00 14.69 N ATOM 80 CA ALA A 37 29.593 32.514 27.230 1.00 16.56 C ATOM 81 C ALA A 37 30.896 32.713 26.461 1.00 18.09 C ATOM 82 O ALA A 37 31.452 33.812 26.441 1.00 19.82 O ATOM 83 CB ALA A 37 29.761 32.952 28.677 1.00 17.45 C ATOM 84 N ALA A 38 31.380 31.645 25.835 1.00 20.32 N ATOM 85 CA ALA A 38 32.634 31.691 25.089 1.00 19.19 C ATOM 86 C ALA A 38 32.523 32.591 23.861 1.00 19.61 C ATOM 87 O ALA A 38 31.430 32.814 23.340 1.00 18.87 O ATOM 88 CB ALA A 38 33.057 30.289 24.680 1.00 20.89 C ATOM 89 N ALA A 39 33.662 33.103 23.405 1.00 18.72 N ATOM 90 CA ALA A 39 33.693 33.988 22.245 1.00 19.33 C ATOM 91 C ALA A 39 33.919 33.202 20.957 1.00 18.66 C ATOM 92 O ALA A 39 33.897 33.765 19.863 1.00 21.79 O ATOM 93 CB ALA A 39 34.772 35.046 22.416 1.00 20.01 C ATOM 94 N ALA A 40 34.135 31.898 21.097 1.00 17.11 N ATOM 95 CA ALA A 40 34.309 31.020 19.946 1.00 17.00 C ATOM 96 C ALA A 40 33.079 30.140 19.765 1.00 16.01 C ATOM 97 O ALA A 40 32.433 29.760 20.742 1.00 16.18 O ATOM 98 CB ALA A 40 35.558 30.168 20.108 1.00 17.26 C ATOM 99 N ALA A 41 32.753 29.817 18.518 1.00 15.99 N ATOM 100 CA ALA A 41 31.569 29.015 18.241 1.00 16.37 C ATOM 101 C ALA A 41 31.823 27.542 18.541 1.00 15.52 C ATOM 102 O ALA A 41 32.953 27.155 18.845 1.00 18.11 O ATOM 103 CB ALA A 41 31.133 29.194 16.795 1.00 17.06 C ATOM 104 N ALA A 42 30.774 26.729 18.414 1.00 13.73 N ATOM 105 CA ALA A 42 30.833 25.293 18.719 1.00 13.40 C ATOM 106 C ALA A 42 29.475 24.631 18.468 1.00 12.31 C ATOM 107 O ALA A 42 28.435 25.294 18.493 1.00 13.00 O ATOM 108 CB ALA A 42 31.299 25.047 20.147 1.00 14.91 C ATOM 109 N ALA A 43 29.490 23.325 18.212 1.00 12.74 N ATOM 110 CA ALA A 43 28.299 22.611 17.753 1.00 12.74 C ATOM 111 C ALA A 43 27.575 21.788 18.816 1.00 11.86 C ATOM 112 O ALA A 43 28.147 20.872 19.408 1.00 12.94 O ATOM 113 CB ALA A 43 28.672 21.710 16.582 1.00 13.72 C ATOM 114 N ALA A 44 26.306 22.127 19.048 1.00 9.87 N ATOM 115 CA ALA A 44 25.485 21.399 20.010 1.00 9.48 C ATOM 116 C ALA A 44 24.361 20.643 19.306 1.00 9.29 C ATOM 117 O ALA A 44 23.451 21.248 18.741 1.00 9.63 O ATOM 118 CB ALA A 44 24.911 22.348 21.050 1.00 11.24 C ATOM 119 N ALA A 45 24.424 19.317 19.347 1.00 8.42 N ATOM 120 CA ALA A 45 23.416 18.491 18.692 1.00 9.05 C ATOM 121 C ALA A 45 22.579 17.737 19.718 1.00 9.11 C ATOM 122 O ALA A 45 23.069 16.837 20.399 1.00 10.48 O ATOM 123 CB ALA A 45 24.073 17.520 17.725 0.50 9.47 C ATOM 125 N ALA A 46 21.309 18.115 19.818 1.00 9.29 N ATOM 126 CA ALA A 46 20.391 17.499 20.768 1.00 9.25 C ATOM 127 C ALA A 46 19.256 16.778 20.049 1.00 9.68 C ATOM 128 O ALA A 46 18.431 17.404 19.381 1.00 9.10 O ATOM 129 CB ALA A 46 19.834 18.545 21.721 1.00 10.94 C ATOM 130 N ALA A 47 19.225 15.456 20.183 1.00 9.82 N ATOM 131 CA ALA A 47 18.183 14.649 19.562 1.00 10.81 C ATOM 132 C ALA A 47 17.313 13.981 20.621 1.00 11.43 C ATOM 133 O ALA A 47 17.767 13.093 21.342 1.00 12.52 O ATOM 134 CB ALA A 47 18.795 13.607 18.642 1.00 12.42 C ATOM 135 N ALA A 48 16.060 14.415 20.708 1.00 10.26 N ATOM 136 CA ALA A 48 15.122 13.861 21.676 1.00 11.47 C ATOM 137 C ALA A 48 14.029 13.061 20.977 1.00 11.60 C ATOM 138 O ALA A 48 13.231 13.613 20.220 1.00 12.19 O ATOM 139 CB ALA A 48 14.513 14.970 22.519 1.00 12.77 C ATOM 140 N GLY A 49 13.997 11.758 21.239 1.00 12.74 N ATOM 141 CA GLY A 49 13.020 10.881 20.622 1.00 11.60 C ATOM 142 C GLY A 49 13.227 10.734 19.127 1.00 10.42 C ATOM 143 O GLY A 49 14.313 10.378 18.672 1.00 11.59 O ATOM 144 N ALA A 50 12.177 11.011 18.361 1.00 11.29 N ATOM 145 CA ALA A 50 12.225 10.874 16.910 1.00 11.34 C ATOM 146 C ALA A 50 12.657 12.172 16.235 1.00 12.16 C ATOM 147 O ALA A 50 12.687 12.263 15.008 1.00 13.13 O ATOM 148 CB ALA A 50 10.871 10.428 16.378 1.00 12.07 C ATOM 149 N ALA A 51 12.990 13.175 17.041 1.00 10.41 N ATOM 150 CA ALA A 51 13.381 14.478 16.513 1.00 10.68 C ATOM 151 C ALA A 51 14.841 14.792 16.822 1.00 9.61 C ATOM 152 O ALA A 51 15.298 14.623 17.952 1.00 10.82 O ATOM 153 CB ALA A 51 12.477 15.566 17.072 1.00 12.11 C ATOM 154 N ALA A 52 15.568 15.249 15.807 1.00 9.76 N ATOM 155 CA ALA A 52 16.974 15.603 15.959 1.00 9.58 C ATOM 156 C ALA A 52 17.203 17.074 15.628 1.00 9.17 C ATOM 157 O ALA A 52 17.052 17.491 14.479 1.00 10.60 O ATOM 158 CB ALA A 52 17.843 14.718 15.079 1.00 10.97 C ATOM 159 N ALA A 53 17.571 17.855 16.638 1.00 9.58 N ATOM 160 CA ALA A 53 17.791 19.286 16.461 1.00 9.19 C ATOM 161 C ALA A 53 19.252 19.653 16.693 1.00 8.44 C ATOM 162 O ALA A 53 19.766 19.511 17.802 1.00 9.51 O ATOM 163 CB ALA A 53 16.891 20.080 17.395 1.00 11.00 C ATOM 164 N ALA A 54 19.918 20.128 15.645 1.00 9.12 N ATOM 165 CA ALA A 54 21.327 20.490 15.746 1.00 10.31 C ATOM 166 C ALA A 54 21.531 21.995 15.606 1.00 11.22 C ATOM 167 O ALA A 54 21.358 22.566 14.528 1.00 11.54 O ATOM 168 CB ALA A 54 22.139 19.747 14.695 0.70 11.35 C ATOM 170 N ALA A 55 21.900 22.624 16.716 1.00 10.84 N ATOM 171 CA ALA A 55 22.157 24.058 16.771 1.00 10.72 C ATOM 172 C ALA A 55 23.597 24.312 17.198 1.00 11.99 C ATOM 173 O ALA A 55 24.025 23.856 18.265 1.00 12.79 O ATOM 174 CB ALA A 55 21.187 24.740 17.722 1.00 10.97 C ATOM 175 N ALA A 56 24.372 25.000 16.367 1.00 12.74 N ATOM 176 CA ALA A 56 25.747 25.233 16.770 1.00 13.08 C ATOM 177 C ALA A 56 26.096 26.690 17.034 1.00 12.57 C ATOM 178 O ALA A 56 26.352 27.451 16.101 1.00 13.19 O ATOM 179 CB ALA A 56 26.668 24.693 15.689 1.00 15.32 C ATOM 180 N GLY A 57 26.109 27.080 18.306 1.00 12.52 N ATOM 181 CA GLY A 57 26.797 28.286 18.722 1.00 12.40 C ATOM 182 C GLY A 57 27.895 27.915 19.699 1.00 13.18 C ATOM 183 O GLY A 57 28.923 28.579 19.811 1.00 12.99 O ATOM 184 N ALA A 58 27.685 26.777 20.355 1.00 13.41 N ATOM 185 CA ALA A 58 28.465 26.401 21.529 1.00 14.00 C ATOM 186 C ALA A 58 28.354 24.905 21.806 1.00 14.24 C ATOM 187 O ALA A 58 27.435 24.246 21.326 1.00 15.91 O ATOM 188 CB ALA A 58 28.015 27.201 22.742 1.00 15.02 C ATOM 189 N ALA A 59 29.297 24.374 22.577 1.00 13.99 N ATOM 190 CA ALA A 59 29.253 22.974 22.983 1.00 13.59 C ATOM 191 C ALA A 59 29.906 22.777 24.347 1.00 15.86 C ATOM 192 O ALA A 59 30.922 23.400 24.652 1.00 15.86 O ATOM 193 CB ALA A 59 29.928 22.097 21.941 1.00 12.76 C ATOM 194 N ALA A 60 29.318 21.909 25.163 1.00 17.03 N ATOM 195 CA ALA A 60 29.899 21.568 26.456 1.00 17.98 C ATOM 196 C ALA A 60 29.836 20.066 26.706 1.00 17.64 C ATOM 197 O ALA A 60 28.752 19.486 26.776 1.00 18.56 O ATOM 198 CB ALA A 60 29.191 22.322 27.570 0.60 18.61 C ATOM 200 N GLY A 61 31.001 19.441 26.842 1.00 18.36 N ATOM 201 CA GLY A 61 31.078 18.021 27.136 1.00 16.97 C ATOM 202 C GLY A 61 30.562 17.140 26.015 1.00 15.14 C ATOM 203 O GLY A 61 30.170 17.627 24.954 1.00 15.23 O ATOM 204 N GLY A 62 30.568 15.832 26.250 1.00 13.16 N ATOM 205 CA GLY A 62 30.013 14.883 25.304 1.00 11.15 C ATOM 206 C GLY A 62 30.870 14.653 24.074 1.00 10.98 C ATOM 207 O GLY A 62 32.096 14.588 24.156 1.00 12.09 O ATOM 208 N ALA A 63 30.210 14.530 22.926 1.00 9.78 N ATOM 209 CA ALA A 63 30.884 14.231 21.668 1.00 10.89 C ATOM 210 C ALA A 63 30.175 14.913 20.503 1.00 11.10 C ATOM 211 O ALA A 63 29.324 15.779 20.708 1.00 10.76 O ATOM 212 CB ALA A 63 30.952 12.729 21.445 1.00 10.28 C ATOM 213 N ALA A 64 30.541 14.524 19.284 1.00 11.99 N ATOM 214 CA ALA A 64 29.927 15.064 18.072 1.00 14.29 C ATOM 215 C ALA A 64 28.409 14.880 18.068 1.00 13.74 C ATOM 216 O ALA A 64 27.693 15.621 17.390 1.00 15.77 O ATOM 217 CB ALA A 64 30.538 14.415 16.840 1.00 15.98 C ATOM 218 N ALA A 65 27.945 13.859 18.789 1.00 12.96 N ATOM 219 CA ALA A 65 26.528 13.647 19.102 1.00 14.79 C ATOM 220 C ALA A 65 25.710 13.132 17.918 1.00 12.45 C ATOM 221 O ALA A 65 24.622 12.590 18.107 1.00 12.02 O ATOM 222 CB ALA A 65 25.901 14.929 19.657 1.00 14.67 C ATOM 223 N ALA A 66 26.223 13.303 16.704 1.00 12.45 N ATOM 224 CA ALA A 66 25.522 12.836 15.512 1.00 12.26 C ATOM 225 C ALA A 66 25.481 11.311 15.461 1.00 11.46 C ATOM 226 O ALA A 66 24.461 10.716 15.103 1.00 11.40 O ATOM 227 CB ALA A 66 26.180 13.391 14.259 1.00 14.48 C ATOM 228 N GLY A 67 26.593 10.684 15.834 1.00 11.42 N ATOM 229 CA GLY A 67 26.682 9.236 15.855 1.00 11.67 C ATOM 230 C GLY A 67 25.800 8.640 16.932 1.00 11.68 C ATOM 231 O GLY A 67 25.177 7.598 16.732 1.00 12.32 O ATOM 232 N ALA A 68 25.749 9.307 18.080 1.00 11.77 N ATOM 233 CA ALA A 68 24.907 8.871 19.187 1.00 12.05 C ATOM 234 C ALA A 68 23.433 9.040 18.836 1.00 11.27 C ATOM 235 O ALA A 68 22.597 8.217 19.208 1.00 11.60 O ATOM 236 CB ALA A 68 25.247 9.644 20.451 1.00 13.97 C ATOM 237 N ALA A 69 23.124 10.116 18.119 1.00 9.97 N ATOM 238 CA ALA A 69 21.758 10.389 17.692 1.00 9.00 C ATOM 239 C ALA A 69 21.298 9.369 16.658 1.00 9.48 C ATOM 240 O ALA A 69 20.146 8.939 16.668 1.00 9.28 O ATOM 241 CB ALA A 69 21.647 11.798 17.131 1.00 8.57 C ATOM 242 N ALA A 70 22.201 8.988 15.760 1.00 9.73 N ATOM 243 CA ALA A 70 21.878 7.986 14.752 1.00 10.58 C ATOM 244 C ALA A 70 21.731 6.603 15.383 1.00 12.45 C ATOM 245 O ALA A 70 20.833 5.840 15.027 1.00 14.36 O ATOM 246 CB ALA A 70 22.942 7.964 13.667 1.00 12.29 C ATOM 247 N ALA A 71 22.620 6.290 16.320 1.00 11.50 N ATOM 248 CA ALA A 71 22.609 4.998 17.000 1.00 12.25 C ATOM 249 C ALA A 71 21.494 4.864 18.036 1.00 12.23 C ATOM 250 O ALA A 71 20.573 4.063 17.870 1.00 15.23 O ATOM 251 CB ALA A 71 23.959 4.748 17.658 1.00 12.60 C ATOM 252 N ALA A 72 21.584 5.652 19.103 1.00 11.11 N ATOM 253 CA ALA A 72 20.753 5.446 20.287 1.00 12.65 C ATOM 254 C ALA A 72 19.374 6.098 20.201 1.00 13.10 C ATOM 255 O ALA A 72 18.580 5.996 21.136 1.00 16.44 O ATOM 256 CB ALA A 72 21.485 5.951 21.524 1.00 12.96 C ATOM 257 N ALA A 73 19.086 6.765 19.088 1.00 14.17 N ATOM 258 CA ALA A 73 17.781 7.392 18.913 1.00 15.12 C ATOM 259 C ALA A 73 17.104 6.920 17.631 1.00 17.70 C ATOM 260 O ALA A 73 17.664 6.124 16.877 1.00 20.10 O ATOM 261 CB ALA A 73 17.914 8.907 18.916 1.00 13.89 C ATOM 262 N ALA A 74 15.894 7.415 17.391 1.00 19.16 N ATOM 263 CA ALA A 74 15.122 7.024 16.218 1.00 21.44 C ATOM 264 C ALA A 74 15.369 7.973 15.051 1.00 23.40 C ATOM 265 O ALA A 74 15.195 9.185 15.176 1.00 24.90 O ATOM 266 CB ALA A 74 13.640 6.972 16.554 1.00 21.64 C ATOM 267 N GLY A 75 15.776 7.413 13.916 1.00 25.83 N ATOM 268 CA GLY A 75 16.036 8.202 12.727 1.00 26.40 C ATOM 269 C GLY A 75 14.778 8.470 11.925 1.00 27.84 C ATOM 270 O GLY A 75 13.687 8.041 12.302 1.00 29.68 O TER """ tst_03_start_lines = """\ HELIX 13 13 SER A 466 TYR A 472 1 7 CRYST1 316.252 316.252 137.685 90.00 90.00 90.00 P 42 SCALE1 0.003162 0.000000 0.000000 0.00000 SCALE2 0.000000 0.003162 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007263 0.00000 ATOM 3705 N SER A 466 155.504 100.416 -57.508 1.00 73.99 N ATOM 3706 CA SER A 466 154.512 101.335 -58.064 1.00 70.64 C ATOM 3707 CB SER A 466 154.564 102.666 -57.311 1.00 81.39 C ATOM 3708 OG SER A 466 154.140 102.507 -55.969 1.00 74.75 O ATOM 3709 C SER A 466 154.658 101.598 -59.564 1.00 77.28 C ATOM 3710 O SER A 466 153.814 102.267 -60.156 1.00 76.04 O ATOM 3711 N ILE A 467 155.744 101.115 -60.162 1.00 88.34 N ATOM 3712 CA ILE A 467 155.931 101.173 -61.612 1.00 89.88 C ATOM 3713 CB ILE A 467 157.236 100.452 -62.029 1.00 81.96 C ATOM 3714 CG1 ILE A 467 158.436 101.009 -61.259 1.00 71.84 C ATOM 3715 CD1 ILE A 467 158.840 100.182 -60.054 1.00 55.56 C ATOM 3716 CG2 ILE A 467 157.477 100.579 -63.527 1.00 90.27 C ATOM 3717 C ILE A 467 154.723 100.581 -62.351 1.00 79.45 C ATOM 3718 O ILE A 467 154.413 100.983 -63.474 1.00 70.14 O ATOM 3719 N VAL A 468 154.032 99.642 -61.709 1.00 84.86 N ATOM 3720 CA VAL A 468 152.853 98.999 -62.290 1.00 82.37 C ATOM 3721 CB VAL A 468 152.383 97.825 -61.409 1.00 45.76 C ATOM 3722 CG1 VAL A 468 153.491 96.793 -61.264 1.00 58.97 C ATOM 3723 CG2 VAL A 468 151.937 98.330 -60.045 1.00 48.02 C ATOM 3724 C VAL A 468 151.703 99.986 -62.509 1.00 99.02 C ATOM 3725 O VAL A 468 150.720 99.668 -63.180 1.00 92.98 O ATOM 3726 N ASN A 469 151.829 101.178 -61.935 1.00 94.97 N ATOM 3727 CA ASN A 469 150.817 102.225 -62.049 1.00 86.97 C ATOM 3728 CB ASN A 469 150.703 103.002 -60.735 1.00 92.20 C ATOM 3729 CG ASN A 469 150.184 102.149 -59.594 1.00 81.03 C ATOM 3730 OD1 ASN A 469 150.837 102.009 -58.560 1.00 77.52 O ATOM 3731 ND2 ASN A 469 149.000 101.575 -59.776 1.00 70.45 N ATOM 3732 C ASN A 469 151.105 103.193 -63.197 1.00 95.36 C ATOM 3733 O ASN A 469 150.432 104.215 -63.329 1.00103.42 O ATOM 3734 N ASP A 470 152.122 102.878 -63.998 1.00 97.78 N ATOM 3735 CA ASP A 470 152.569 103.730 -65.106 1.00 92.19 C ATOM 3736 CB ASP A 470 153.585 102.967 -65.962 1.00 87.01 C ATOM 3737 CG ASP A 470 154.148 103.806 -67.091 1.00 77.46 C ATOM 3738 OD1 ASP A 470 154.285 105.034 -66.912 1.00 85.03 O ATOM 3739 OD2 ASP A 470 154.454 103.235 -68.159 1.00 71.40 O ATOM 3740 C ASP A 470 151.421 104.230 -65.989 1.00 84.38 C ATOM 3741 O ASP A 470 151.094 105.417 -65.978 1.00 87.02 O ATOM 3742 N ILE A 471 150.820 103.312 -66.741 1.00 79.41 N ATOM 3743 CA ILE A 471 149.625 103.570 -67.552 1.00 79.85 C ATOM 3744 CB ILE A 471 148.379 103.743 -66.646 1.00 74.88 C ATOM 3745 CG1 ILE A 471 148.466 102.822 -65.430 1.00 82.61 C ATOM 3746 CD1 ILE A 471 148.426 101.349 -65.777 1.00 74.09 C ATOM 3747 CG2 ILE A 471 147.104 103.383 -67.400 1.00 64.21 C ATOM 3748 C ILE A 471 149.781 104.769 -68.507 1.00 84.73 C ATOM 3749 O ILE A 471 150.776 104.874 -69.223 1.00 88.84 O ATOM 3750 N TYR A 472 148.794 105.664 -68.506 1.00 80.60 N ATOM 3751 CA TYR A 472 148.586 106.618 -69.597 1.00 75.53 C ATOM 3752 CB TYR A 472 147.081 106.733 -69.879 1.00 73.74 C ATOM 3753 CG TYR A 472 146.738 107.485 -71.147 1.00 67.57 C ATOM 3754 CD1 TYR A 472 147.138 107.010 -72.389 1.00 64.47 C ATOM 3755 CE1 TYR A 472 146.829 107.695 -73.548 1.00 69.28 C ATOM 3756 CZ TYR A 472 146.109 108.869 -73.475 1.00 73.07 C ATOM 3757 OH TYR A 472 145.797 109.553 -74.627 1.00 67.60 O ATOM 3758 CE2 TYR A 472 145.698 109.360 -72.254 1.00 73.64 C ATOM 3759 CD2 TYR A 472 146.012 108.669 -71.100 1.00 67.13 C ATOM 3760 C TYR A 472 149.180 108.017 -69.381 1.00 52.97 C ATOM 3761 O TYR A 472 148.984 108.907 -70.208 1.00 41.97 O """ tst_03_answer_lines = """\ HELIX 13 13 SER A 466 TYR A 472 1 7 CRYST1 316.252 316.252 137.685 90.00 90.00 90.00 P 42 SCALE1 0.003162 0.000000 0.000000 0.00000 SCALE2 0.000000 0.003162 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007263 0.00000 ATOM 1 N SER A 466 152.392 101.460 -58.921 1.00 73.99 N ATOM 2 CA SER A 466 153.185 102.566 -59.445 1.00 70.64 C ATOM 3 C SER A 466 153.602 102.304 -60.888 1.00 77.28 C ATOM 4 O SER A 466 153.608 103.216 -61.717 1.00 76.04 O ATOM 5 CB SER A 466 154.422 102.798 -58.574 1.00 81.39 C ATOM 6 OG SER A 466 154.063 103.338 -57.313 1.00 74.75 O ATOM 7 N ILE A 467 153.940 101.047 -61.186 1.00 88.34 N ATOM 8 CA ILE A 467 154.346 100.688 -62.542 1.00 89.88 C ATOM 9 C ILE A 467 153.180 100.819 -63.508 1.00 79.45 C ATOM 10 O ILE A 467 153.344 101.314 -64.630 1.00 70.14 O ATOM 11 CB ILE A 467 154.938 99.263 -62.563 1.00 81.96 C ATOM 12 CG1 ILE A 467 156.014 99.117 -61.485 1.00 71.84 C ATOM 13 CG2 ILE A 467 155.507 98.940 -63.936 1.00 90.27 C ATOM 14 CD1 ILE A 467 155.630 98.179 -60.362 1.00 55.56 C ATOM 15 N VAL A 468 151.982 100.412 -63.085 1.00 84.86 N ATOM 16 CA VAL A 468 150.800 100.549 -63.922 1.00 82.37 C ATOM 17 C VAL A 468 150.436 102.005 -64.169 1.00 99.02 C ATOM 18 O VAL A 468 150.057 102.360 -65.288 1.00 92.98 O ATOM 19 CB VAL A 468 149.606 99.798 -63.293 1.00 45.76 C ATOM 20 CG1 VAL A 468 149.642 98.328 -63.680 1.00 58.97 C ATOM 21 CG2 VAL A 468 149.615 99.957 -61.780 1.00 48.02 C ATOM 22 N ASN A 469 150.568 102.862 -63.159 1.00 94.97 N ATOM 23 CA ASN A 469 150.349 104.292 -63.314 1.00 86.97 C ATOM 24 C ASN A 469 151.392 104.949 -64.210 1.00 95.36 C ATOM 25 O ASN A 469 151.052 105.862 -64.969 1.00103.42 O ATOM 26 CB ASN A 469 150.335 104.975 -61.944 1.00 92.20 C ATOM 27 CG ASN A 469 149.151 104.555 -61.096 1.00 81.03 C ATOM 28 OD1 ASN A 469 149.313 103.916 -60.057 1.00 77.52 O ATOM 29 ND2 ASN A 469 147.950 104.914 -61.536 1.00 70.45 N ATOM 30 N ASP A 470 152.647 104.508 -64.137 1.00 97.78 N ATOM 31 CA ASP A 470 153.692 105.026 -65.011 1.00 92.19 C ATOM 32 C ASP A 470 153.455 104.600 -66.454 1.00 84.38 C ATOM 33 O ASP A 470 153.701 105.375 -67.384 1.00 87.02 O ATOM 34 CB ASP A 470 155.069 104.557 -64.536 1.00 87.01 C ATOM 35 CG ASP A 470 156.186 105.479 -64.984 1.00 77.46 C ATOM 36 OD1 ASP A 470 155.882 106.556 -65.539 1.00 85.03 O ATOM 37 OD2 ASP A 470 157.367 105.128 -64.780 1.00 71.40 O ATOM 38 N ILE A 471 152.981 103.370 -66.652 1.00 79.41 N ATOM 39 CA ILE A 471 152.685 102.866 -67.989 1.00 79.85 C ATOM 40 C ILE A 471 151.489 103.616 -68.562 1.00 84.73 C ATOM 41 O ILE A 471 151.480 103.984 -69.743 1.00 88.84 O ATOM 42 CB ILE A 471 152.431 101.346 -67.963 1.00 74.88 C ATOM 43 CG1 ILE A 471 153.749 100.589 -67.786 1.00 82.61 C ATOM 44 CG2 ILE A 471 151.724 100.891 -69.231 1.00 64.21 C ATOM 45 CD1 ILE A 471 154.742 100.822 -68.904 1.00 74.09 C ATOM 46 N TYR A 472 150.482 103.863 -67.729 1.00 80.60 N ATOM 47 CA TYR A 472 149.304 104.610 -68.155 1.00 75.53 C ATOM 48 C TYR A 472 149.643 106.074 -68.413 1.00 52.97 C ATOM 49 O TYR A 472 149.190 106.662 -69.396 1.00 41.97 O ATOM 50 CB TYR A 472 148.195 104.503 -67.106 1.00 73.74 C ATOM 51 CG TYR A 472 146.901 105.173 -67.512 1.00 67.57 C ATOM 52 CD1 TYR A 472 146.117 104.650 -68.532 1.00 64.47 C ATOM 53 CD2 TYR A 472 146.464 106.327 -66.875 1.00 67.13 C ATOM 54 CE1 TYR A 472 144.934 105.258 -68.907 1.00 69.28 C ATOM 55 CE2 TYR A 472 145.282 106.942 -67.243 1.00 73.64 C ATOM 56 CZ TYR A 472 144.521 106.403 -68.259 1.00 73.07 C ATOM 57 OH TYR A 472 143.344 107.012 -68.629 1.00 67.60 O TER """ tst_04_start_lines = """\ CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 ATOM 1 N ALA A 21 8.035 20.299 4.150 1.00 33.96 N ATOM 2 CA ALA A 21 9.085 20.780 5.040 1.00 32.69 C ATOM 3 C ALA A 21 9.114 19.980 6.338 1.00 32.55 C ATOM 4 O ALA A 21 8.257 20.152 7.204 1.00 33.56 O ATOM 5 CB ALA A 21 8.893 22.260 5.334 1.00 33.18 C ATOM 6 N UNK A 22 10.106 19.104 6.465 1.00 31.24 N ATOM 7 CA UNK A 22 10.248 18.275 7.655 1.00 30.10 C ATOM 8 C UNK A 22 11.377 18.783 8.546 1.00 29.32 C ATOM 9 O UNK A 22 12.549 18.724 8.173 1.00 30.19 O ATOM 10 CB UNK A 22 10.491 16.826 7.266 1.00 30.34 C ATOM 11 CG UNK A 22 10.006 16.721 7.661 1.00 20.00 C ATOM 12 N ALA A 23 11.017 19.283 9.723 1.00 27.76 N ATOM 13 CA ALA A 23 11.998 19.805 10.666 1.00 26.26 C ATOM 14 C ALA A 23 11.854 19.144 12.033 1.00 23.38 C ATOM 15 O ALA A 23 11.027 18.251 12.217 1.00 25.31 O ATOM 16 CB ALA A 23 11.863 21.315 10.790 1.00 27.05 C ATOM 17 N ALA A 24 12.663 19.590 12.988 1.00 19.15 N ATOM 18 CA ALA A 24 12.633 19.039 14.337 1.00 17.40 C ATOM 19 C ALA A 24 11.922 19.980 15.304 1.00 15.24 C ATOM 20 O ALA A 24 12.393 21.086 15.567 1.00 15.15 O ATOM 21 CB ALA A 24 14.044 18.750 14.822 1.00 16.09 C """ tst_04_answer_lines = """\ CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1 ATOM 1 N ALA A 21 9.842 22.066 6.712 1.00 33.96 N ATOM 2 CA ALA A 21 8.824 21.158 6.199 1.00 32.69 C ATOM 3 C ALA A 21 8.841 19.833 6.953 1.00 32.55 C ATOM 4 O ALA A 21 7.792 19.247 7.219 1.00 33.56 O ATOM 5 CB ALA A 21 9.026 20.923 4.710 1.00 33.18 C ATOM 6 N UNK A 22 10.038 19.366 7.297 1.00 31.24 N ATOM 7 CA UNK A 22 10.187 18.059 7.925 1.00 30.10 C ATOM 8 C UNK A 22 11.176 18.063 9.092 1.00 29.32 C ATOM 9 O UNK A 22 10.991 17.321 10.057 1.00 30.19 O ATOM 10 CB UNK A 22 10.610 17.019 6.882 1.00 30.34 C ATOM 11 CG UNK A 22 10.658 15.590 7.400 1.00 20.00 C ATOM 12 N ALA A 23 12.213 18.891 9.011 1.00 27.76 N ATOM 13 CA ALA A 23 13.279 18.849 10.010 1.00 26.26 C ATOM 14 C ALA A 23 12.837 19.350 11.384 1.00 23.38 C ATOM 15 O ALA A 23 13.231 18.793 12.408 1.00 25.31 O ATOM 16 CB ALA A 23 14.477 19.653 9.524 1.00 27.05 C ATOM 17 N ALA A 24 12.018 20.397 11.404 1.00 19.15 N ATOM 18 CA ALA A 24 11.559 20.982 12.660 1.00 17.40 C ATOM 19 C ALA A 24 10.649 20.028 13.426 1.00 15.24 C ATOM 20 O ALA A 24 10.774 19.881 14.642 1.00 15.15 O ATOM 21 CB ALA A 24 10.842 22.298 12.396 1.00 16.09 C TER """ def get_distances(h, n_neighbours=None): d = flex.double() for i, a in enumerate(h.atoms()): #for j in range(i, min(len(h.atoms()), i+10)): if n_neighbours is not None: r = range(i, min(len(h.atoms()), i+10)) else: r = range(i, len(h.atoms())) for j in r: d.append(a.distance(h.atoms()[j])) return d ssb_params_norot = ssb.master_phil.extract() ssb_params_norot.ss_idealization.fix_rotamer_outliers=False ssb_params_norot.ss_idealization.enabled=True def exercise_pure_polyala_alpha(prefix="tst_2_ex_ppa_"): """ Simple polyala one helix case. """ h_records = """\ HELIX 1 1 ALA A 1 ALA A 20 1 20 """ import sys # import dependency h = ssb.secondary_structure_from_sequence(ssb.alpha_helix_str,"A"*20) h.write_pdb_file(file_name=prefix+'h0.pdb') d1 = get_distances(h) ann = ioss.annotation.from_records(records=h_records.split('\n')) pdb_inp = iotbx.pdb.input(source_info=None, lines=h.as_pdb_string()) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) # test_h = pdb_inp.construct_hierarchy() for i in range(3): rm = ssb.substitute_ss( model = model, params = ssb_params_norot.ss_idealization) model.get_hierarchy().write_pdb_file(file_name=prefix+'%d.pdb' % i) model.get_hierarchy().write_pdb_file(file_name=prefix+'h1.pdb') d2 = get_distances(model.get_hierarchy()) dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) assert dmmm[1] < 0.65, dmmm[1] assert dmmm[2] < 0.17, dmmm[2] assert dist.standard_deviation_of_the_sample() < 0.15, dist.standard_deviation_of_the_sample() def exercise_00(prefix="tst_2_exercise_00"): """ 2 alpha helices and loop between them seems that this test is bad. """ h_records = """\ HELIX 1 1 PRO A 3 ALA A 21 1 19 HELIX 2 2 ARG A 23 GLN A 44 1 22 """ pdb_inp = iotbx.pdb.input(source_info=None, lines=tst_00_start_lines) ann = ioss.annotation.from_records(records=h_records.split('\n')) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) d1 = get_distances(model.get_hierarchy()) # model.get_hierarchy().write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(1): rm = ssb.substitute_ss( model, ) d2 = get_distances(model.get_hierarchy()) # model.get_hierarchy().write_pdb_file(file_name=prefix+'_result.pdb') dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) assert dmmm[1] < 1.5, dmmm[1] assert dmmm[2] < 0.2, dmmm[2] assert dist.standard_deviation_of_the_sample() < 0.2 def exercise_01(prefix="tst_2_exercise_01"): """ Similar to exercise_00. + Side chains. """ h_records = """\ HELIX 1 1 PRO A 3 ALA A 21 1 19 HELIX 2 2 ARG A 23 GLN A 44 1 22 """ pdb_inp = iotbx.pdb.input(source_info=None, lines=tst_01_start_lines) ann = ioss.annotation.from_records(records=h_records.split('\n')) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) d1 = get_distances(model.get_hierarchy(), n_neighbours=20) # model.get_hierarchy().write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(1): rm = ssb.substitute_ss( model, params = ssb_params_norot.ss_idealization) d2 = get_distances(model.get_hierarchy(), n_neighbours=20) # model.get_hierarchy().write_pdb_file(file_name=prefix+'_result.pdb') dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) # assert dmmm[1] < 0.8 assert dmmm[2] < 0.2, dmmm[2] # print dist.standard_deviation_of_the_sample() assert dist.standard_deviation_of_the_sample() < 0.25, dist.standard_deviation_of_the_sample() def exercise_02(prefix="tst_2_exercise_02"): """ Similar to exercise_01. +beta sheets. """ h_records = """\ HELIX 1 1 ARG A 65 ARG A 71 1 7 SHEET 1 AA 2 PHE A 42 CYS A 47 0 SHEET 2 AA 2 CYS A 52 GLY A 57 -1 O LYS A 53 N TYR A 46 """ pdb_inp = iotbx.pdb.input(source_info=None, lines=tst_02_start_lines) ann = ioss.annotation.from_records(records=h_records.split('\n')) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) d1 = get_distances(model.get_hierarchy(), n_neighbours=20) # h.write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(3): rm = ssb.substitute_ss( model, params = ssb_params_norot.ss_idealization) d2 = get_distances(model.get_hierarchy(), n_neighbours=20) # h.write_pdb_file(file_name=prefix+'_result.pdb') dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) #assert dmmm[1] < 0.8 assert dmmm[2] < 0.1 assert dist.standard_deviation_of_the_sample() < 0.2, dist.standard_deviation_of_the_sample() def exercise_03(prefix="tst_2_exercise_03"): """ Mixed order of atoms in pdb file """ h_records = """\ HELIX 13 13 SER A 466 TYR A 472 1 7 """ pdb_inp = iotbx.pdb.input(source_info=None, lines=tst_03_start_lines) ann = ioss.annotation.from_records(records=h_records.split('\n')) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) # model.get_hierarchy().write_pdb_file(file_name="start.pdb") rm = ssb.substitute_ss( model, params = ssb_params_norot.ss_idealization) rm.run() # model.get_hierarchy().write_pdb_file(file_name="result.pdb") d1 = get_distances(model.get_hierarchy(), 5) answer_h = iotbx.pdb.input( source_info=None, lines=tst_03_answer_lines).construct_hierarchy() # answer_h.write_pdb_file(file_name="answer.pdb") d2 = get_distances(answer_h, 5) dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) assert dmmm[2] < 0.1, dmmm[2] def exercise_04(prefix="tst_2_exercise_04"): """ Unknown residue in SS structure """ h_records = """\ HELIX 1 21 ALA A 21 ALA A 24 1 5 """ pdb_inp = iotbx.pdb.input(source_info=None, lines=tst_04_start_lines) ann = ioss.annotation.from_records(records=h_records.split('\n')) model = mmtbx.model.manager( model_input = pdb_inp) model.process(make_restraints=True) model.set_ss_annotation(ann) # h.write_pdb_file(file_name="%s_start.pdb" % prefix) rm = ssb.substitute_ss( model, params = ssb_params_norot.ss_idealization) rm.run() # h.write_pdb_file(file_name="%s_result.pdb" % prefix) d1 = get_distances(model.get_hierarchy(), 5) answer_h = iotbx.pdb.input( source_info=None, lines=tst_04_answer_lines).construct_hierarchy() # answer_h.write_pdb_file(file_name="answer.pdb") d2 = get_distances(answer_h, 5) dist = abs(d2-d1) dmmm = abs(d2-d1).min_max_mean().as_tuple() print("minmaxmean sd", dmmm, abs(d2-d1).standard_deviation_of_the_sample()) assert dmmm[2] < 0.2, dmmm[2] def exercise(): """ Crashes on chevy, works on marbles. """ exercise_pure_polyala_alpha() exercise_00() exercise_01() exercise_02() exercise_03() exercise_04() print("OK") if (__name__ == "__main__"): exercise()