from __future__ import division from mmtbx.secondary_structure import build as ssb import iotbx.pdb from iotbx.pdb import secondary_structure as ioss from scitbx.array_family import flex tst_00_start_lines = """\ 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 = """ ATOM 1 N SER A 2 34.351 13.914 38.850 1.00 25.20 N ATOM 2 CA SER A 2 35.564 14.555 38.349 1.00 23.89 C ATOM 3 C SER A 2 35.509 14.878 36.846 1.00 22.90 C ATOM 4 O SER A 2 35.800 16.010 36.460 1.00 23.08 O ATOM 5 CB SER A 2 36.790 13.687 38.657 1.00 23.11 C ATOM 6 OG SER A 2 36.939 13.492 40.053 1.00 21.13 O ATOM 7 N PRO A 3 35.146 13.899 35.989 1.00 22.39 N ATOM 8 CA PRO A 3 35.107 14.258 34.566 1.00 19.74 C ATOM 9 C PRO A 3 34.000 15.256 34.228 1.00 13.82 C ATOM 10 O PRO A 3 34.193 16.119 33.371 1.00 12.80 O ATOM 11 CB PRO A 3 34.857 12.915 33.872 1.00 23.07 C ATOM 12 CG PRO A 3 34.164 12.092 34.890 1.00 24.21 C ATOM 13 CD PRO A 3 34.778 12.485 36.199 1.00 23.79 C ATOM 14 N LEU A 4 32.857 15.135 34.897 1.00 11.29 N ATOM 15 CA LEU A 4 31.727 16.026 34.654 1.00 9.66 C ATOM 16 C LEU A 4 32.034 17.454 35.105 1.00 7.86 C ATOM 17 O LEU A 4 31.610 18.416 34.465 1.00 7.65 O ATOM 18 CB LEU A 4 30.456 15.496 35.345 1.00 10.57 C ATOM 19 CG LEU A 4 30.191 15.483 36.863 1.00 11.83 C ATOM 20 CD1 LEU A 4 29.728 16.845 37.386 1.00 12.67 C ATOM 21 CD2 LEU A 4 31.376 14.965 37.676 1.00 13.04 C ATOM 22 N ALA A 5 32.770 17.587 36.205 1.00 8.13 N ATOM 23 CA ALA A 5 33.144 18.900 36.719 1.00 8.04 C ATOM 24 C ALA A 5 34.126 19.589 35.777 1.00 7.24 C ATOM 25 O ALA A 5 34.030 20.794 35.529 1.00 6.98 O ATOM 26 CB ALA A 5 33.740 18.775 38.112 1.00 9.33 C ATOM 27 N GLN A 6 35.065 18.813 35.246 1.00 6.89 N ATOM 28 CA GLN A 6 36.032 19.335 34.292 1.00 7.52 C ATOM 29 C GLN A 6 35.326 19.718 33.000 1.00 5.67 C ATOM 30 O GLN A 6 35.664 20.719 32.364 1.00 5.64 O ATOM 31 CB GLN A 6 37.135 18.311 34.017 1.00 9.58 C ATOM 32 CG GLN A 6 38.024 18.016 35.215 1.00 12.45 C ATOM 33 CD GLN A 6 38.792 19.235 35.688 1.00 16.41 C ATOM 34 OE1 GLN A 6 39.169 20.095 34.891 1.00 17.91 O ATOM 35 NE2 GLN A 6 39.026 19.317 36.993 1.00 18.48 N ATOM 36 N GLN A 7 34.330 18.921 32.627 1.00 5.24 N ATOM 37 CA GLN A 7 33.571 19.174 31.411 1.00 4.92 C ATOM 38 C GLN A 7 32.744 20.449 31.523 1.00 4.44 C ATOM 39 O GLN A 7 32.739 21.270 30.609 1.00 4.63 O ATOM 40 CB GLN A 7 32.661 17.985 31.094 1.00 5.87 C ATOM 41 CG GLN A 7 31.868 18.136 29.805 1.00 8.74 C ATOM 42 CD GLN A 7 31.016 16.920 29.500 1.00 11.90 C ATOM 43 OE1 GLN A 7 31.059 15.921 30.219 1.00 17.10 O ATOM 44 NE2 GLN A 7 30.235 16.999 28.429 1.00 12.32 N ATOM 45 N ILE A 8 32.069 20.633 32.653 1.00 4.24 N ATOM 46 CA ILE A 8 31.246 21.823 32.833 1.00 4.30 C ATOM 47 C ILE A 8 32.114 23.072 33.008 1.00 4.16 C ATOM 48 O ILE A 8 31.758 24.146 32.517 1.00 5.21 O ATOM 49 CB ILE A 8 30.262 21.674 34.028 1.00 4.60 C ATOM 50 CG1 ILE A 8 29.291 22.857 34.076 1.00 5.10 C ATOM 51 CG2 ILE A 8 30.995 21.526 35.350 1.00 4.97 C ATOM 52 CD1 ILE A 8 28.415 22.977 32.848 1.00 5.70 C ATOM 53 N LYS A 9 33.252 22.941 33.687 1.00 4.57 N ATOM 54 CA LYS A 9 34.120 24.099 33.882 1.00 5.70 C ATOM 55 C LYS A 9 34.801 24.516 32.574 1.00 5.50 C ATOM 56 O LYS A 9 34.930 25.712 32.300 1.00 6.01 O ATOM 57 CB LYS A 9 35.164 23.834 34.978 1.00 8.15 C ATOM 58 CG LYS A 9 36.291 22.887 34.608 1.00 13.11 C ATOM 59 CD LYS A 9 37.294 22.751 35.743 1.00 17.07 C ATOM 60 CE LYS A 9 36.641 22.185 36.994 1.00 20.09 C ATOM 61 NZ LYS A 9 37.615 22.041 38.112 1.00 22.35 N ATOM 62 N ASN A 10 35.227 23.550 31.761 1.00 5.00 N ATOM 63 CA ASN A 10 35.842 23.898 30.484 1.00 5.09 C ATOM 64 C ASN A 10 34.792 24.427 29.512 1.00 4.73 C ATOM 65 O ASN A 10 35.075 25.320 28.711 1.00 4.79 O ATOM 66 CB ASN A 10 36.618 22.712 29.883 1.00 5.93 C ATOM 67 CG ASN A 10 35.730 21.547 29.469 1.00 6.66 C ATOM 68 OD1 ASN A 10 34.715 21.717 28.794 1.00 7.40 O ATOM 69 ND2 ASN A 10 36.134 20.344 29.858 1.00 8.16 N ATOM 70 N ILE A 11 33.579 23.881 29.591 1.00 4.14 N ATOM 71 CA ILE A 11 32.485 24.354 28.750 1.00 4.17 C ATOM 72 C ILE A 11 32.165 25.800 29.101 1.00 4.30 C ATOM 73 O ILE A 11 31.964 26.636 28.216 1.00 4.57 O ATOM 74 CB ILE A 11 31.217 23.481 28.900 1.00 4.26 C ATOM 75 CG1 ILE A 11 31.325 22.234 28.021 1.00 4.74 C ATOM 76 CG2 ILE A 11 29.969 24.260 28.518 1.00 5.09 C ATOM 77 CD1 ILE A 11 30.158 21.281 28.165 1.00 5.63 C ATOM 78 N GLU A 12 32.173 26.097 30.396 1.00 5.14 N ATOM 79 CA GLU A 12 31.933 27.453 30.866 1.00 6.72 C ATOM 80 C GLU A 12 33.067 28.362 30.404 1.00 5.62 C ATOM 81 O GLU A 12 32.845 29.523 30.048 1.00 6.01 O ATOM 82 CB GLU A 12 31.800 27.481 32.392 1.00 8.41 C ATOM 83 CG GLU A 12 31.326 28.810 32.968 1.00 10.55 C ATOM 84 CD GLU A 12 32.457 29.796 33.193 1.00 11.85 C ATOM 85 OE1 GLU A 12 33.623 29.358 33.274 1.00 13.15 O ATOM 86 OE2 GLU A 12 32.178 31.010 33.290 1.00 11.88 O ATOM 87 N SER A 13 34.281 27.822 30.391 1.00 5.36 N ATOM 88 CA SER A 13 35.443 28.605 29.996 0.48 5.54 C ATOM 89 C SER A 13 35.431 28.984 28.515 1.00 4.98 C ATOM 90 O SER A 13 35.623 30.158 28.175 1.00 5.24 O ATOM 91 CB SER A 13 36.728 27.839 30.320 0.48 7.24 C ATOM 92 OG SER A 13 37.874 28.579 29.935 0.48 8.58 O ATOM 93 N PHE A 14 35.187 28.019 27.630 1.00 4.22 N ATOM 94 CA PHE A 14 35.185 28.362 26.211 1.00 4.26 C ATOM 95 C PHE A 14 33.912 29.116 25.824 1.00 3.83 C ATOM 96 O PHE A 14 33.946 29.930 24.905 1.00 4.21 O ATOM 97 CB PHE A 14 35.434 27.135 25.298 1.00 4.34 C ATOM 98 CG PHE A 14 34.346 26.085 25.291 1.00 4.32 C ATOM 99 CD1 PHE A 14 33.092 26.342 24.758 1.00 5.73 C ATOM 100 CD2 PHE A 14 34.625 24.799 25.721 1.00 4.92 C ATOM 101 CE1 PHE A 14 32.119 25.363 24.729 1.00 6.75 C ATOM 102 CE2 PHE A 14 33.661 23.811 25.681 1.00 5.77 C ATOM 103 CZ PHE A 14 32.404 24.096 25.189 1.00 6.41 C ATOM 104 N ILE A 15 32.795 28.855 26.500 1.00 3.71 N ATOM 105 CA ILE A 15 31.581 29.610 26.195 1.00 3.57 C ATOM 106 C ILE A 15 31.766 31.066 26.631 1.00 3.45 C ATOM 107 O ILE A 15 31.252 31.976 25.984 1.00 3.86 O ATOM 108 CB ILE A 15 30.304 29.004 26.847 1.00 4.42 C ATOM 109 CG1 ILE A 15 29.046 29.556 26.174 1.00 5.07 C ATOM 110 CG2 ILE A 15 30.234 29.286 28.335 1.00 5.27 C ATOM 111 CD1 ILE A 15 28.921 29.196 24.717 1.00 5.89 C ATOM 112 N HIS A 16 32.500 31.286 27.721 0.73 3.71 N ATOM 113 CA HIS A 16 32.766 32.646 28.182 0.73 3.79 C ATOM 114 C HIS A 16 33.758 33.374 27.274 0.73 3.39 C ATOM 115 O HIS A 16 33.541 34.536 26.904 0.73 3.85 O ATOM 116 CB HIS A 16 33.292 32.632 29.619 0.73 4.49 C ATOM 117 CG HIS A 16 33.579 33.994 30.170 0.73 5.87 C ATOM 118 ND1 HIS A 16 32.610 34.965 30.298 0.73 8.05 N ATOM 119 CD2 HIS A 16 34.728 34.546 30.627 0.73 5.56 C ATOM 120 CE1 HIS A 16 33.148 36.057 30.810 0.73 7.55 C ATOM 121 NE2 HIS A 16 34.432 35.830 31.019 0.73 6.08 N ATOM 122 N GLN A 17 34.833 32.685 26.896 0.73 3.40 N ATOM 123 CA GLN A 17 35.849 33.300 26.046 0.73 3.79 C ATOM 124 C GLN A 17 35.277 33.576 24.658 0.73 3.29 C ATOM 125 O GLN A 17 35.638 34.562 24.017 0.73 3.69 O ATOM 126 CB GLN A 17 37.107 32.426 25.957 0.73 4.26 C ATOM 127 CG GLN A 17 36.981 31.185 25.093 0.73 5.23 C ATOM 128 CD GLN A 17 38.258 30.368 25.057 0.73 7.38 C ATOM 129 OE1 GLN A 17 39.173 30.590 25.850 0.73 8.36 O ATOM 130 NE2 GLN A 17 38.326 29.416 24.133 0.73 9.04 N ATOM 131 N ALA A 18 34.390 32.700 24.196 1.00 3.36 N ATOM 132 CA ALA A 18 33.704 32.907 22.928 1.00 3.89 C ATOM 133 C ALA A 18 32.711 34.051 23.063 1.00 4.05 C ATOM 134 O ALA A 18 32.548 34.852 22.145 1.00 4.91 O ATOM 135 CB ALA A 18 33.001 31.643 22.480 1.00 4.53 C ATOM 136 N LYS A 19 32.068 34.137 24.225 1.00 4.37 N ATOM 137 CA LYS A 19 31.101 35.195 24.484 1.00 5.39 C ATOM 138 C LYS A 19 31.805 36.537 24.378 1.00 5.25 C ATOM 139 O LYS A 19 31.232 37.516 23.899 1.00 5.52 O ATOM 140 CB LYS A 19 30.456 35.032 25.862 1.00 6.50 C ATOM 141 CG LYS A 19 29.397 36.074 26.182 1.00 7.77 C ATOM 142 CD LYS A 19 28.842 35.886 27.585 1.00 10.16 C ATOM 143 CE LYS A 19 28.157 34.536 27.730 1.00 12.49 C ATOM 144 NZ LYS A 19 27.618 34.333 29.103 1.00 15.57 N ATOM 145 N ALA A 20 33.054 36.577 24.827 1.00 5.38 N ATOM 146 CA ALA A 20 33.869 37.769 24.640 1.00 5.88 C ATOM 147 C ALA A 20 34.255 37.929 23.167 1.00 5.38 C ATOM 148 O ALA A 20 34.229 39.034 22.626 1.00 6.73 O ATOM 149 CB ALA A 20 35.111 37.708 25.514 1.00 6.65 C ATOM 150 N ALA A 21 34.611 36.817 22.526 1.00 4.87 N ATOM 151 CA ALA A 21 35.030 36.822 21.124 1.00 5.54 C ATOM 152 C ALA A 21 33.874 36.868 20.120 1.00 4.89 C ATOM 153 O ALA A 21 33.628 37.898 19.493 1.00 5.59 O ATOM 154 CB ALA A 21 35.904 35.606 20.846 1.00 6.30 C ATOM 155 N GLY A 22 33.169 35.747 19.974 1.00 4.70 N ATOM 156 CA GLY A 22 32.123 35.622 18.971 1.00 4.84 C ATOM 157 C GLY A 22 31.060 34.606 19.349 1.00 4.56 C ATOM 158 O GLY A 22 31.318 33.683 20.120 1.00 5.92 O ATOM 159 N ARG A 23 29.869 34.747 18.777 1.00 4.30 N ATOM 160 CA ARG A 23 28.710 34.023 19.289 1.00 4.97 C ATOM 161 C ARG A 23 28.116 32.970 18.352 1.00 5.19 C ATOM 162 O ARG A 23 28.051 31.798 18.708 1.00 5.70 O ATOM 163 CB ARG A 23 27.613 35.021 19.669 1.00 5.52 C ATOM 164 CG ARG A 23 26.401 34.386 20.333 1.00 6.50 C ATOM 165 CD ARG A 23 25.368 35.434 20.715 1.00 7.51 C ATOM 166 NE ARG A 23 24.219 34.845 21.397 1.00 8.98 N ATOM 167 CZ ARG A 23 24.140 34.672 22.713 1.00 10.56 C ATOM 168 NH1 ARG A 23 23.055 34.128 23.248 1.00 10.81 N ATOM 169 NH2 ARG A 23 25.145 35.043 23.494 1.00 11.93 N ATOM 170 N MET A 24 27.705 33.380 17.156 0.69 5.87 N ATOM 171 CA MET A 24 26.942 32.498 16.270 0.69 7.12 C ATOM 172 C MET A 24 27.678 31.243 15.787 0.69 6.14 C ATOM 173 O MET A 24 27.095 30.156 15.762 0.69 5.80 O ATOM 174 CB MET A 24 26.452 33.294 15.055 0.69 9.83 C ATOM 175 CG MET A 24 27.541 34.062 14.321 0.69 13.17 C ATOM 176 SD MET A 24 26.891 35.077 12.980 0.69 13.65 S ATOM 177 CE MET A 24 25.967 36.304 13.900 0.69 13.09 C ATOM 178 N ASP A 25 28.948 31.378 15.421 1.00 6.26 N ATOM 179 CA ASP A 25 29.705 30.234 14.921 1.00 6.70 C ATOM 180 C ASP A 25 29.990 29.217 16.025 1.00 5.34 C ATOM 181 O ASP A 25 29.846 28.007 15.825 1.00 5.81 O ATOM 182 CB ASP A 25 31.016 30.700 14.281 1.00 9.38 C ATOM 183 CG ASP A 25 31.838 31.577 15.205 1.00 13.52 C ATOM 184 OD1 ASP A 25 31.266 32.128 16.169 1.00 14.07 O ATOM 185 OD2 ASP A 25 33.057 31.716 14.967 1.00 17.20 O ATOM 186 N GLU A 26 30.369 29.718 17.195 0.67 4.76 N ATOM 187 CA GLU A 26 30.676 28.861 18.332 0.67 4.83 C ATOM 188 C GLU A 26 29.412 28.186 18.854 0.67 4.62 C ATOM 189 O GLU A 26 29.442 27.026 19.263 0.67 4.93 O ATOM 190 CB GLU A 26 31.358 29.666 19.440 0.67 5.41 C ATOM 191 CG GLU A 26 31.896 28.827 20.587 0.67 6.20 C ATOM 192 CD GLU A 26 30.908 28.695 21.727 0.67 7.05 C ATOM 193 OE1 GLU A 26 29.820 29.303 21.645 0.67 7.13 O ATOM 194 OE2 GLU A 26 31.224 27.991 22.709 0.67 8.43 O ATOM 195 N VAL A 27 28.304 28.920 18.836 1.00 4.54 N ATOM 196 CA VAL A 27 27.020 28.373 19.257 1.00 5.02 C ATOM 197 C VAL A 27 26.564 27.299 18.274 1.00 4.94 C ATOM 198 O VAL A 27 26.014 26.277 18.678 1.00 5.05 O ATOM 199 CB VAL A 27 25.941 29.477 19.381 1.00 5.29 C ATOM 200 CG1 VAL A 27 26.139 30.263 20.668 1.00 5.41 C ATOM 201 CG2 VAL A 27 24.541 28.882 19.346 1.00 6.00 C ATOM 202 N ARG A 28 26.816 27.519 16.987 1.00 5.20 N ATOM 203 CA ARG A 28 26.446 26.537 15.971 1.00 5.54 C ATOM 204 C ARG A 28 27.274 25.259 16.109 1.00 4.76 C ATOM 205 O ARG A 28 26.742 24.146 16.012 1.00 5.46 O ATOM 206 CB ARG A 28 26.617 27.126 14.569 1.00 6.82 C ATOM 207 CG ARG A 28 26.209 26.187 13.446 1.00 9.78 C ATOM 208 CD ARG A 28 26.389 26.843 12.087 1.00 13.05 C ATOM 209 NE ARG A 28 25.989 25.959 10.996 1.00 17.58 N ATOM 210 CZ ARG A 28 26.803 25.098 10.395 1.00 20.46 C ATOM 211 NH1 ARG A 28 26.353 24.333 9.410 1.00 20.45 N ATOM 212 NH2 ARG A 28 28.069 25.001 10.778 1.00 21.92 N ATOM 213 N THR A 29 28.570 25.421 16.364 1.00 4.62 N ATOM 214 CA THR A 29 29.451 24.272 16.550 1.00 5.38 C ATOM 215 C THR A 29 29.069 23.516 17.817 1.00 4.39 C ATOM 216 O THR A 29 29.128 22.286 17.862 1.00 5.02 O ATOM 217 CB THR A 29 30.932 24.687 16.629 1.00 7.77 C ATOM 218 OG1 THR A 29 31.098 25.687 17.643 1.00 9.68 O ATOM 219 CG2 THR A 29 31.405 25.239 15.293 1.00 8.93 C ATOM 220 N LEU A 30 28.673 24.262 18.843 1.00 4.10 N ATOM 221 CA LEU A 30 28.225 23.668 20.095 1.00 4.03 C ATOM 222 C LEU A 30 26.920 22.911 19.897 1.00 4.40 C ATOM 223 O LEU A 30 26.685 21.894 20.540 1.00 4.33 O ATOM 224 CB LEU A 30 28.056 24.737 21.175 1.00 4.41 C ATOM 225 CG LEU A 30 29.156 24.767 22.237 1.00 5.82 C ATOM 226 CD1 LEU A 30 30.514 25.010 21.597 1.00 7.43 C ATOM 227 CD2 LEU A 30 28.853 25.816 23.293 1.00 7.81 C ATOM 228 N GLN A 31 26.067 23.421 19.015 1.00 4.65 N ATOM 229 CA GLN A 31 24.813 22.752 18.697 1.00 5.33 C ATOM 230 C GLN A 31 25.085 21.453 17.952 1.00 5.02 C ATOM 231 O GLN A 31 24.417 20.445 18.186 1.00 5.56 O ATOM 232 CB GLN A 31 23.902 23.660 17.868 1.00 6.58 C ATOM 233 CG GLN A 31 23.231 24.766 18.667 1.00 9.50 C ATOM 234 CD GLN A 31 22.343 25.647 17.810 1.00 12.70 C ATOM 235 OE1 GLN A 31 22.452 25.652 16.584 1.00 14.44 O ATOM 236 NE2 GLN A 31 21.458 26.399 18.454 1.00 13.69 N ATOM 237 N GLU A 32 26.072 21.475 17.061 1.00 5.72 N ATOM 238 CA GLU A 32 26.439 20.268 16.326 1.00 6.90 C ATOM 239 C GLU A 32 27.043 19.221 17.261 1.00 5.82 C ATOM 240 O GLU A 32 26.741 18.028 17.155 1.00 6.63 O ATOM 241 CB GLU A 32 27.420 20.600 15.200 1.00 10.01 C ATOM 242 CG GLU A 32 26.842 21.491 14.114 1.00 16.02 C ATOM 243 CD GLU A 32 27.844 21.802 13.019 1.00 22.44 C ATOM 244 OE1 GLU A 32 29.028 21.435 13.174 1.00 25.00 O ATOM 245 OE2 GLU A 32 27.448 22.413 12.005 1.00 24.85 O ATOM 246 N ASN A 33 27.880 19.678 18.188 1.00 5.36 N ATOM 247 CA ASN A 33 28.513 18.787 19.154 1.00 5.56 C ATOM 248 C ASN A 33 27.501 18.199 20.132 1.00 5.07 C ATOM 249 O ASN A 33 27.587 17.029 20.503 1.00 6.19 O ATOM 250 CB ASN A 33 29.613 19.524 19.921 1.00 6.47 C ATOM 251 CG ASN A 33 30.768 19.936 19.030 1.00 8.34 C ATOM 252 OD1 ASN A 33 31.035 19.304 18.008 1.00 11.36 O ATOM 253 ND2 ASN A 33 31.461 21.002 19.415 1.00 8.04 N ATOM 254 N LEU A 34 26.543 19.020 20.547 1.00 4.51 N ATOM 255 CA LEU A 34 25.489 18.576 21.449 1.00 4.72 C ATOM 256 C LEU A 34 24.557 17.597 20.749 1.00 4.80 C ATOM 257 O LEU A 34 24.075 16.645 21.360 1.00 4.90 O ATOM 258 CB LEU A 34 24.696 19.769 21.988 1.00 4.81 C ATOM 259 CG LEU A 34 25.051 20.247 23.398 1.00 4.99 C ATOM 260 CD1 LEU A 34 26.525 20.610 23.505 1.00 5.66 C ATOM 261 CD2 LEU A 34 24.175 21.425 23.799 1.00 6.50 C ATOM 262 N HIS A 35 24.299 17.838 19.467 1.00 5.03 N ATOM 263 CA HIS A 35 23.442 16.949 18.691 1.00 5.85 C ATOM 264 C HIS A 35 24.105 15.596 18.443 1.00 5.91 C ATOM 265 O HIS A 35 23.460 14.554 18.568 1.00 6.51 O ATOM 266 CB HIS A 35 23.061 17.597 17.357 1.00 7.35 C ATOM 267 CG HIS A 35 21.980 18.626 17.472 1.00 10.07 C ATOM 268 ND1 HIS A 35 22.198 19.880 18.001 1.00 13.24 N ATOM 269 CD2 HIS A 35 20.672 18.587 17.125 1.00 10.94 C ATOM 270 CE1 HIS A 35 21.071 20.569 17.975 1.00 14.19 C ATOM 271 NE2 HIS A 35 20.130 19.807 17.449 1.00 13.06 N ATOM 272 N GLN A 36 25.393 15.607 18.107 1.00 5.86 N ATOM 273 CA GLN A 36 26.105 14.353 17.876 1.00 7.12 C ATOM 274 C GLN A 36 26.292 13.595 19.191 1.00 5.57 C ATOM 275 O GLN A 36 26.231 12.363 19.218 1.00 6.15 O ATOM 276 CB GLN A 36 27.454 14.599 17.187 1.00 10.81 C ATOM 277 CG GLN A 36 28.480 15.354 18.009 1.00 15.82 C ATOM 278 CD GLN A 36 29.782 15.569 17.262 1.00 20.43 C ATOM 279 OE1 GLN A 36 29.786 16.007 16.112 1.00 21.72 O ATOM 280 NE2 GLN A 36 30.896 15.259 17.915 1.00 22.23 N ATOM 281 N LEU A 37 26.508 14.332 20.278 1.00 4.79 N ATOM 282 CA LEU A 37 26.654 13.725 21.597 1.00 5.02 C ATOM 283 C LEU A 37 25.338 13.101 22.046 1.00 4.81 C ATOM 284 O LEU A 37 25.320 12.023 22.640 1.00 5.11 O ATOM 285 CB LEU A 37 27.123 14.760 22.622 1.00 5.48 C ATOM 286 CG LEU A 37 27.185 14.318 24.086 1.00 7.48 C ATOM 287 CD1 LEU A 37 28.176 13.180 24.270 1.00 8.34 C ATOM 288 CD2 LEU A 37 27.539 15.492 24.986 1.00 9.38 C ATOM 289 N MET A 38 24.237 13.784 21.751 1.00 5.10 N ATOM 290 CA MET A 38 22.913 13.286 22.098 0.60 5.87 C ATOM 291 C MET A 38 22.569 12.054 21.271 1.00 5.55 C ATOM 292 O MET A 38 21.963 11.108 21.775 1.00 5.83 O ATOM 293 CB MET A 38 21.856 14.374 21.892 0.60 7.11 C ATOM 294 CG MET A 38 20.443 13.946 22.255 0.60 8.46 C ATOM 295 SD MET A 38 19.234 15.263 22.019 0.60 10.21 S ATOM 296 CE MET A 38 19.348 15.514 20.249 0.60 11.26 C ATOM 297 N HIS A 39 22.962 12.067 20.001 1.00 5.90 N ATOM 298 CA HIS A 39 22.700 10.937 19.117 1.00 6.60 C ATOM 299 C HIS A 39 23.515 9.706 19.503 1.00 6.76 C ATOM 300 O HIS A 39 22.995 8.589 19.502 1.00 7.35 O ATOM 301 CB HIS A 39 22.987 11.318 17.663 1.00 7.90 C ATOM 302 CG HIS A 39 21.937 12.189 17.047 1.00 9.99 C ATOM 303 ND1 HIS A 39 21.807 13.527 17.349 1.00 11.79 N ATOM 304 CD2 HIS A 39 20.966 11.912 16.144 1.00 10.09 C ATOM 305 CE1 HIS A 39 20.802 14.037 16.660 1.00 11.60 C ATOM 306 NE2 HIS A 39 20.275 13.078 15.921 1.00 10.84 N ATOM 307 N GLU A 40 24.787 9.905 19.838 1.00 6.24 N ATOM 308 CA GLU A 40 25.634 8.786 20.240 1.00 7.45 C ATOM 309 C GLU A 40 25.229 8.261 21.617 1.00 6.69 C ATOM 310 O GLU A 40 25.306 7.060 21.874 1.00 7.99 O ATOM 311 CB GLU A 40 27.117 9.177 20.221 1.00 8.91 C ATOM 312 CG GLU A 40 27.533 10.220 21.241 1.00 12.58 C ATOM 313 CD GLU A 40 29.006 10.566 21.145 1.00 17.22 C ATOM 314 OE1 GLU A 40 29.755 9.803 20.500 1.00 19.50 O ATOM 315 OE2 GLU A 40 29.414 11.601 21.712 1.00 19.12 O ATOM 316 N TYR A 41 24.800 9.160 22.499 1.00 6.31 N ATOM 317 CA TYR A 41 24.342 8.761 23.827 1.00 6.52 C ATOM 318 C TYR A 41 23.036 7.980 23.732 1.00 6.93 C ATOM 319 O TYR A 41 22.826 7.011 24.461 1.00 7.89 O ATOM 320 CB TYR A 41 24.164 9.982 24.731 1.00 6.84 C ATOM 321 CG TYR A 41 23.671 9.653 26.123 1.00 7.08 C ATOM 322 CD1 TYR A 41 24.546 9.195 27.100 1.00 8.09 C ATOM 323 CD2 TYR A 41 22.333 9.805 26.462 1.00 8.31 C ATOM 324 CE1 TYR A 41 24.102 8.894 28.373 1.00 8.88 C ATOM 325 CE2 TYR A 41 21.879 9.506 27.733 1.00 8.84 C ATOM 326 CZ TYR A 41 22.768 9.051 28.684 1.00 9.01 C ATOM 327 OH TYR A 41 22.321 8.753 29.951 1.00 9.91 O ATOM 328 N PHE A 42 22.160 8.412 22.829 1.00 7.44 N ATOM 329 CA PHE A 42 20.888 7.733 22.609 1.00 9.29 C ATOM 330 C PHE A 42 21.110 6.371 21.963 1.00 11.50 C ATOM 331 O PHE A 42 20.420 5.402 22.282 1.00 13.50 O ATOM 332 CB PHE A 42 19.964 8.589 21.740 1.00 9.49 C ATOM 333 CG PHE A 42 18.635 7.948 21.453 1.00 9.99 C ATOM 334 CD1 PHE A 42 17.617 7.983 22.392 1.00 11.43 C ATOM 335 CD2 PHE A 42 18.400 7.318 20.241 1.00 10.35 C ATOM 336 CE1 PHE A 42 16.393 7.397 22.131 1.00 11.84 C ATOM 337 CE2 PHE A 42 17.178 6.730 19.974 1.00 11.43 C ATOM 338 CZ PHE A 42 16.174 6.770 20.921 1.00 12.29 C ATOM 339 N GLN A 43 22.076 6.305 21.052 1.00 11.97 N ATOM 340 CA GLN A 43 22.408 5.056 20.376 1.00 13.21 C ATOM 341 C GLN A 43 23.035 4.058 21.345 1.00 16.37 C ATOM 342 O GLN A 43 22.759 2.860 21.283 1.00 17.39 O ATOM 343 CB GLN A 43 23.353 5.318 19.202 1.00 11.79 C ATOM 344 CG GLN A 43 23.738 4.071 18.421 1.00 11.86 C ATOM 345 CD GLN A 43 24.676 4.372 17.268 1.00 12.53 C ATOM 346 OE1 GLN A 43 24.443 5.296 16.489 1.00 14.19 O ATOM 347 NE2 GLN A 43 25.744 3.592 17.155 1.00 13.65 N ATOM 348 N GLN A 44 23.879 4.562 22.241 1.00 19.32 N ATOM 349 CA GLN A 44 24.531 3.721 23.238 1.00 22.77 C ATOM 350 C GLN A 44 23.530 3.198 24.263 1.00 25.16 C ATOM 351 O GLN A 44 23.747 2.157 24.882 1.00 27.03 O ATOM 352 CB GLN A 44 25.648 4.493 23.942 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 """ 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 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 """ 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(records=h_records.split('\n')) pdb_inp = iotbx.pdb.input(source_info=None, lines=h.as_pdb_string()) test_h = pdb_inp.construct_hierarchy() for i in range(3): rm = ssb.substitute_ss( real_h=test_h, xray_structure=pdb_inp.xray_structure_simple(), ss_annotation=ann) #test_h.write_pdb_file(file_name=prefix+'h1.pdb') d2 = get_distances(test_h) 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] < 0.5 assert dmmm[2] < 0.05 assert dist.standard_deviation_of_the_sample() < 0.05 def exercise_00(prefix="tst_2_exercise_00"): """ 2 alpha helices and loop between them """ 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(records=h_records.split('\n')) h = pdb_inp.construct_hierarchy() d1 = get_distances(h) #h.write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(1): rm = ssb.substitute_ss( real_h=h, xray_structure=pdb_inp.xray_structure_simple(), ss_annotation=ann) d2 = get_distances(h) #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] < 0.2 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(records=h_records.split('\n')) h = pdb_inp.construct_hierarchy() d1 = get_distances(h, n_neighbours=20) #h.write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(1): rm = ssb.substitute_ss( real_h=h, xray_structure=pdb_inp.xray_structure_simple(), ss_annotation=ann) d2 = get_distances(h, 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] < 0.2 assert dist.standard_deviation_of_the_sample() < 0.2 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(records=h_records.split('\n')) h = pdb_inp.construct_hierarchy() d1 = get_distances(h, n_neighbours=20) #h.write_pdb_file(file_name=prefix+'_initial.pdb') for i in range(3): rm = ssb.substitute_ss( real_h=h, xray_structure=pdb_inp.xray_structure_simple(), ss_annotation=ann) d2 = get_distances(h, 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() < 0.1 def exercise(): """ Crashes on chevy, works on marbles. """ exercise_pure_polyala_alpha() exercise_00() exercise_01() exercise_02() if (__name__ == "__main__"): exercise()