from __future__ import absolute_import, division, print_function import iotbx.pdb import mmtbx.model.statistics from six.moves import cStringIO as StringIO from libtbx.test_utils import show_diff from libtbx.utils import null_out import mmtbx.model pdb_str = """\ CRYST1 75.460 158.580 93.580 90.00 90.00 90.00 C 2 2 21 SCALE1 0.013252 0.000000 0.000000 0.00000 SCALE2 0.000000 0.006306 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010686 0.00000 ATOM 1 N THR A 7 -22.717 -50.890 5.476 1.00141.14 N ATOM 2 CA THR A 7 -23.899 -50.050 5.310 1.00136.21 C ATOM 3 C THR A 7 -23.861 -48.839 6.242 1.00132.81 C ATOM 4 O THR A 7 -24.260 -48.928 7.404 1.00131.01 O ATOM 5 CB THR A 7 -25.193 -50.847 5.568 1.00134.75 C ATOM 6 OG1 THR A 7 -25.230 -51.272 6.936 1.00136.94 O ATOM 7 CG2 THR A 7 -25.257 -52.066 4.659 1.00137.71 C ATOM 8 N ILE A 8 -23.387 -47.709 5.725 1.00131.81 N ATOM 9 CA ILE A 8 -23.246 -46.495 6.526 1.00131.70 C ATOM 10 C ILE A 8 -24.367 -45.494 6.208 1.00126.04 C ATOM 11 O ILE A 8 -24.786 -45.359 5.057 1.00127.64 O ATOM 12 CB ILE A 8 -21.849 -45.850 6.305 1.00122.41 C ATOM 13 CG1 ILE A 8 -21.569 -44.758 7.340 1.00110.30 C ATOM 14 CG2 ILE A 8 -21.697 -45.333 4.877 1.00128.50 C ATOM 15 CD1 ILE A 8 -20.114 -44.324 7.369 1.00107.55 C ATOM 16 N SER A 9 -24.860 -44.808 7.238 1.00118.07 N ATOM 17 CA SER A 9 -26.035 -43.945 7.109 1.00115.52 C ATOM 18 C SER A 9 -25.681 -42.514 6.708 1.00109.50 C ATOM 19 O SER A 9 -24.673 -41.971 7.156 1.00109.49 O ATOM 20 CB SER A 9 -26.821 -43.925 8.421 1.00113.58 C ATOM 21 OG SER A 9 -26.071 -43.309 9.452 1.00110.08 O ATOM 22 N GLY A 10 -26.523 -41.900 5.881 1.00103.14 N ATOM 23 CA GLY A 10 -26.266 -40.558 5.384 1.00 92.45 C ATOM 24 C GLY A 10 -26.310 -39.481 6.451 1.00 84.77 C ATOM 25 O GLY A 10 -26.826 -39.700 7.547 1.00 77.99 O ATOM 26 N VAL A 11 -25.753 -38.316 6.134 1.00 71.51 N ATOM 27 CA VAL A 11 -25.857 -37.162 7.016 1.00 69.96 C ATOM 28 C VAL A 11 -27.212 -36.488 6.816 1.00 72.87 C ATOM 29 O VAL A 11 -27.539 -36.029 5.721 1.00 72.60 O ATOM 30 CB VAL A 11 -24.713 -36.145 6.780 1.00 74.36 C ATOM 31 CG1 VAL A 11 -24.429 -35.982 5.291 1.00 93.11 C ATOM 32 CG2 VAL A 11 -25.045 -34.808 7.429 1.00 70.19 C ATOM 33 N THR A 12 -28.006 -36.453 7.880 1.00 67.58 N ATOM 34 CA THR A 12 -29.359 -35.919 7.810 1.00 56.36 C ATOM 35 C THR A 12 -29.386 -34.419 8.081 1.00 56.13 C ATOM 36 O THR A 12 -28.861 -33.957 9.093 1.00 52.01 O ATOM 37 CB THR A 12 -30.285 -36.629 8.808 1.00 66.11 C ATOM 38 OG1 THR A 12 -30.238 -38.043 8.581 1.00 70.25 O ATOM 39 CG2 THR A 12 -31.709 -36.143 8.649 1.00 65.09 C ATOM 40 N PRO A 13 -29.997 -33.651 7.168 1.00 56.19 N ATOM 41 CA PRO A 13 -30.121 -32.203 7.348 1.00 51.55 C ATOM 42 C PRO A 13 -31.151 -31.828 8.412 1.00 49.07 C ATOM 43 O PRO A 13 -32.260 -32.367 8.429 1.00 51.23 O ATOM 44 CB PRO A 13 -30.561 -31.715 5.963 1.00 52.91 C ATOM 45 CG PRO A 13 -31.258 -32.884 5.363 1.00 59.36 C ATOM 46 CD PRO A 13 -30.530 -34.096 5.867 1.00 62.94 C ATOM 47 N VAL A 14 -30.769 -30.919 9.301 1.00 48.63 N ATOM 48 CA VAL A 14 -31.683 -30.370 10.289 1.00 46.07 C ATOM 49 C VAL A 14 -31.733 -28.864 10.081 1.00 41.16 C ATOM 50 O VAL A 14 -30.914 -28.114 10.615 1.00 47.97 O ATOM 51 CB VAL A 14 -31.254 -30.717 11.728 1.00 54.55 C ATOM 52 CG1 VAL A 14 -32.167 -30.041 12.741 1.00 49.75 C ATOM 53 CG2 VAL A 14 -31.267 -32.221 11.925 1.00 53.30 C ATOM 54 N ALA A 15 -32.688 -28.433 9.265 1.00 48.44 N ATOM 55 CA ALA A 15 -32.791 -27.035 8.878 1.00 48.71 C ATOM 56 C ALA A 15 -33.746 -26.288 9.793 1.00 44.49 C ATOM 57 O ALA A 15 -34.893 -26.698 9.981 1.00 56.01 O ATOM 58 CB ALA A 15 -33.241 -26.919 7.424 1.00 47.71 C ATOM 59 N VAL A 16 -33.258 -25.196 10.371 1.00 47.55 N ATOM 60 CA VAL A 16 -34.070 -24.359 11.244 1.00 51.32 C ATOM 61 C VAL A 16 -33.896 -22.898 10.849 1.00 51.13 C ATOM 62 O VAL A 16 -32.884 -22.527 10.255 1.00 53.69 O ATOM 63 CB VAL A 16 -33.694 -24.547 12.729 1.00 48.59 C ATOM 64 CG1 VAL A 16 -33.883 -26.001 13.147 1.00 49.08 C ATOM 65 CG2 VAL A 16 -32.261 -24.105 12.976 1.00 44.32 C HETATM 66 N MSE A 17 -34.886 -22.071 11.165 1.00 46.28 N HETATM 67 CA MSE A 17 -34.799 -20.648 10.861 1.00 51.69 C HETATM 68 C MSE A 17 -34.630 -19.811 12.117 1.00 49.49 C HETATM 69 O MSE A 17 -35.085 -20.191 13.196 1.00 58.95 O HETATM 70 CB MSE A 17 -36.041 -20.170 10.113 1.00 50.07 C HETATM 71 CG MSE A 17 -36.182 -20.707 8.709 1.00 76.34 C HETATM 72 SE MSE A 17 -37.379 -19.594 7.653 1.00 73.34 Se HETATM 73 CE MSE A 17 -36.261 -18.004 7.506 1.00 73.69 C ATOM 74 N THR A 18 -33.982 -18.662 11.967 1.00 53.24 N ATOM 75 CA THR A 18 -33.883 -17.707 13.060 1.00 61.39 C ATOM 76 C THR A 18 -35.062 -16.746 13.006 1.00 58.85 C ATOM 77 O THR A 18 -35.795 -16.708 12.018 1.00 53.50 O ATOM 78 CB THR A 18 -32.565 -16.925 13.011 1.00 71.15 C ATOM 79 OG1 THR A 18 -32.433 -16.286 11.735 1.00 64.88 O ATOM 80 CG2 THR A 18 -31.405 -17.873 13.214 1.00 70.61 C ATOM 81 N LYS A 19 -35.242 -15.977 14.074 1.00 54.96 N ATOM 82 CA LYS A 19 -36.374 -15.066 14.179 1.00 60.47 C ATOM 83 C LYS A 19 -36.300 -13.969 13.122 1.00 58.72 C ATOM 84 O LYS A 19 -35.214 -13.636 12.642 1.00 50.86 O ATOM 85 CB LYS A 19 -36.436 -14.448 15.581 1.00 58.87 C ATOM 86 CG LYS A 19 -35.279 -13.521 15.917 1.00 54.97 C ATOM 87 CD LYS A 19 -35.405 -12.998 17.344 1.00 59.63 C ATOM 88 CE LYS A 19 -34.270 -12.050 17.696 1.00 57.53 C ATOM 89 NZ LYS A 19 -34.391 -11.532 19.091 1.00 67.01 N ATOM 90 N PRO A 20 -37.461 -13.420 12.736 1.00 62.97 N ATOM 91 CA PRO A 20 -37.478 -12.268 11.832 1.00 64.92 C ATOM 92 C PRO A 20 -36.710 -11.091 12.424 1.00 62.14 C ATOM 93 O PRO A 20 -37.006 -10.652 13.535 1.00 62.63 O ATOM 94 CB PRO A 20 -38.970 -11.948 11.697 1.00 60.68 C ATOM 95 CG PRO A 20 -39.650 -13.246 11.965 1.00 61.23 C ATOM 96 CD PRO A 20 -38.819 -13.915 13.019 1.00 56.73 C ATOM 97 N LEU A 21 -35.724 -10.601 11.682 1.00 61.25 N ATOM 98 CA LEU A 21 -34.863 -9.520 12.147 1.00 65.78 C ATOM 99 C LEU A 21 -35.074 -8.255 11.324 1.00 73.45 C ATOM 100 O LEU A 21 -35.473 -8.328 10.162 1.00 78.02 O ATOM 101 CB LEU A 21 -33.396 -9.952 12.081 1.00 61.86 C ATOM 102 CG LEU A 21 -33.000 -11.138 12.959 1.00 69.12 C ATOM 103 CD1 LEU A 21 -31.669 -11.712 12.507 1.00 75.44 C ATOM 104 CD2 LEU A 21 -32.938 -10.720 14.421 1.00 61.28 C ATOM 105 N PRO A 22 -34.812 -7.085 11.927 1.00 80.07 N ATOM 106 CA PRO A 22 -34.861 -5.835 11.163 1.00 80.43 C ATOM 107 C PRO A 22 -33.764 -5.794 10.103 1.00 77.69 C ATOM 108 O PRO A 22 -32.770 -6.511 10.233 1.00 65.58 O ATOM 109 CB PRO A 22 -34.641 -4.758 12.231 1.00 82.27 C ATOM 110 CG PRO A 22 -33.926 -5.462 13.336 1.00 85.55 C ATOM 111 CD PRO A 22 -34.481 -6.855 13.344 1.00 84.87 C ATOM 112 N CYS A 23 -33.948 -4.978 9.070 1.00 71.30 N ATOM 113 CA CYS A 23 -32.962 -4.870 8.001 1.00 73.58 C ATOM 114 C CYS A 23 -31.622 -4.379 8.541 1.00 76.74 C ATOM 115 O CYS A 23 -31.571 -3.402 9.287 1.00 82.00 O ATOM 116 CB CYS A 23 -33.466 -3.936 6.899 1.00 66.71 C ATOM 117 SG CYS A 23 -34.965 -4.514 6.065 1.00 66.86 S ATOM 118 N PRO A 24 -30.532 -5.071 8.170 1.00 72.17 N ATOM 119 CA PRO A 24 -29.168 -4.750 8.609 1.00 81.68 C ATOM 120 C PRO A 24 -28.769 -3.307 8.306 1.00 89.16 C ATOM 121 O PRO A 24 -28.013 -2.706 9.069 1.00 98.94 O ATOM 122 CB PRO A 24 -28.306 -5.731 7.808 1.00 80.64 C ATOM 123 CG PRO A 24 -29.211 -6.877 7.527 1.00 74.52 C ATOM 124 CD PRO A 24 -30.564 -6.268 7.311 1.00 66.69 C ATOM 125 N GLY A 25 -29.277 -2.762 7.206 1.00 85.32 N ATOM 126 CA GLY A 25 -28.992 -1.387 6.839 1.00 87.53 C ATOM 127 C GLY A 25 -30.041 -0.424 7.358 1.00 90.38 C ATOM 128 O GLY A 25 -31.112 -0.837 7.804 1.00 94.35 O ATOM 129 N LYS A 26 -29.730 0.868 7.305 1.00 89.41 N ATOM 130 CA LYS A 26 -30.661 1.897 7.755 1.00 86.86 C ATOM 131 C LYS A 26 -31.308 2.599 6.563 1.00 90.33 C ATOM 132 O LYS A 26 -30.694 3.441 5.912 1.00101.18 O ATOM 133 CB LYS A 26 -29.952 2.913 8.648 1.00 84.96 C ATOM 134 CG LYS A 26 -29.486 2.344 9.977 0.00 80.43 C ATOM 135 CD LYS A 26 -30.657 1.836 10.800 0.00 76.05 C ATOM 136 CE LYS A 26 -30.193 1.281 12.135 0.00 75.33 C ATOM 137 NZ LYS A 26 -31.332 0.774 12.952 0.00 74.04 N ATOM 138 N CYS A 27 -32.556 2.237 6.285 1.00 85.64 N ATOM 139 CA CYS A 27 -33.291 2.780 5.150 1.00 77.39 C ATOM 140 C CYS A 27 -34.772 2.896 5.487 1.00 72.58 C ATOM 141 O CYS A 27 -35.398 1.920 5.897 1.00 74.86 O ATOM 142 CB CYS A 27 -33.090 1.900 3.913 1.00 79.70 C ATOM 143 SG CYS A 27 -34.077 2.365 2.467 1.00 80.11 S ATOM 144 N ILE A 28 -35.325 4.092 5.314 1.00 69.97 N ATOM 145 CA ILE A 28 -36.721 4.349 5.649 1.00 76.39 C ATOM 146 C ILE A 28 -37.694 3.646 4.715 1.00 80.84 C ATOM 147 O ILE A 28 -38.854 3.441 5.064 1.00 82.69 O ATOM 148 CB ILE A 28 -37.030 5.855 5.634 1.00 80.11 C ATOM 149 CG1 ILE A 28 -36.697 6.453 4.266 1.00 80.69 C ATOM 150 CG2 ILE A 28 -36.259 6.553 6.734 1.00 90.32 C ATOM 151 CD1 ILE A 28 -37.070 7.912 4.128 1.00 91.41 C ATOM 152 N TYR A 29 -37.220 3.274 3.531 1.00 81.51 N ATOM 153 CA TYR A 29 -38.069 2.610 2.549 1.00 77.44 C ATOM 154 C TYR A 29 -38.055 1.092 2.727 1.00 73.25 C ATOM 155 O TYR A 29 -38.963 0.401 2.274 1.00 73.34 O ATOM 156 CB TYR A 29 -37.633 2.980 1.126 1.00 76.25 C ATOM 157 CG TYR A 29 -37.935 4.409 0.725 1.00 74.08 C ATOM 158 CD1 TYR A 29 -39.157 4.750 0.163 1.00 75.09 C ATOM 159 CD2 TYR A 29 -36.993 5.411 0.894 1.00 74.97 C ATOM 160 CE1 TYR A 29 -39.436 6.053 -0.212 1.00 78.36 C ATOM 161 CE2 TYR A 29 -37.260 6.717 0.524 1.00 79.94 C ATOM 162 CZ TYR A 29 -38.483 7.032 -0.029 1.00 82.42 C ATOM 163 OH TYR A 29 -38.746 8.331 -0.396 1.00 86.23 O ATOM 164 N CYS A 30 -37.021 0.584 3.389 1.00 70.96 N ATOM 165 CA CYS A 30 -36.869 -0.853 3.598 1.00 67.97 C ATOM 166 C CYS A 30 -38.021 -1.434 4.421 1.00 70.27 C ATOM 167 O CYS A 30 -38.601 -0.743 5.263 1.00 72.56 O ATOM 168 CB CYS A 30 -35.533 -1.153 4.279 1.00 69.53 C ATOM 169 SG CYS A 30 -34.146 -1.304 3.123 1.00 69.36 S ATOM 170 N PRO A 31 -38.368 -2.708 4.164 1.00 67.43 N ATOM 171 CA PRO A 31 -39.465 -3.384 4.868 1.00 69.29 C ATOM 172 C PRO A 31 -39.198 -3.540 6.359 1.00 69.55 C ATOM 173 O PRO A 31 -38.062 -3.369 6.802 1.00 70.38 O ATOM 174 CB PRO A 31 -39.533 -4.755 4.181 1.00 72.69 C ATOM 175 CG PRO A 31 -38.180 -4.952 3.597 1.00 73.92 C ATOM 176 CD PRO A 31 -37.744 -3.590 3.163 1.00 73.00 C ATOM 177 N THR A 32 -40.245 -3.861 7.113 1.00 70.59 N ATOM 178 CA THR A 32 -40.155 -4.005 8.562 1.00 69.97 C ATOM 179 C THR A 32 -39.098 -5.029 8.966 1.00 73.22 C ATOM 180 O THR A 32 -38.285 -4.780 9.857 1.00 74.53 O ATOM 181 CB THR A 32 -41.514 -4.416 9.160 1.00 76.52 C ATOM 182 OG1 THR A 32 -42.505 -3.440 8.813 1.00 89.31 O ATOM 183 CG2 THR A 32 -41.426 -4.529 10.673 1.00 71.42 C ATOM 184 N PHE A 33 -39.112 -6.178 8.298 1.00 70.62 N ATOM 185 CA PHE A 33 -38.148 -7.235 8.576 1.00 66.95 C ATOM 186 C PHE A 33 -37.263 -7.505 7.364 1.00 65.06 C ATOM 187 O PHE A 33 -37.677 -7.299 6.221 1.00 67.72 O ATOM 188 CB PHE A 33 -38.865 -8.516 9.004 1.00 64.24 C ATOM 189 CG PHE A 33 -39.684 -8.361 10.254 1.00 68.23 C ATOM 190 CD1 PHE A 33 -39.077 -8.357 11.499 1.00 67.67 C ATOM 191 CD2 PHE A 33 -41.061 -8.219 10.185 1.00 77.30 C ATOM 192 CE1 PHE A 33 -39.826 -8.213 12.653 1.00 68.67 C ATOM 193 CE2 PHE A 33 -41.817 -8.076 11.336 1.00 76.73 C ATOM 194 CZ PHE A 33 -41.197 -8.072 12.571 1.00 72.63 C ATOM 195 N ALA A 34 -36.040 -7.957 7.624 1.00 58.71 N ATOM 196 CA ALA A 34 -35.093 -8.263 6.560 1.00 64.71 C ATOM 197 C ALA A 34 -35.614 -9.397 5.687 1.00 67.53 C ATOM 198 O ALA A 34 -36.133 -10.392 6.191 1.00 68.38 O ATOM 199 CB ALA A 34 -33.737 -8.619 7.145 1.00 60.73 C ATOM 200 N ALA A 35 -35.480 -9.240 4.375 1.00 61.56 N ATOM 201 CA ALA A 35 -35.961 -10.245 3.436 1.00 64.90 C ATOM 202 C ALA A 35 -35.106 -11.507 3.487 1.00 69.74 C ATOM 203 O ALA A 35 -33.877 -11.440 3.513 1.00 80.68 O ATOM 204 CB ALA A 35 -35.989 -9.682 2.023 1.00 63.48 C ATOM 205 N THR A 36 -35.770 -12.657 3.506 1.00 64.39 N ATOM 206 CA THR A 36 -35.087 -13.943 3.474 1.00 70.17 C ATOM 207 C THR A 36 -35.335 -14.618 2.128 1.00 67.50 C ATOM 208 O THR A 36 -36.337 -14.339 1.472 1.00 66.50 O ATOM 209 CB THR A 36 -35.564 -14.864 4.616 1.00 69.84 C ATOM 210 OG1 THR A 36 -36.957 -15.153 4.449 1.00 75.81 O ATOM 211 CG2 THR A 36 -35.348 -14.196 5.966 1.00 73.14 C ATOM 212 N PRO A 37 -34.413 -15.494 1.698 1.00 79.75 N ATOM 213 CA PRO A 37 -34.642 -16.266 0.471 1.00 80.19 C ATOM 214 C PRO A 37 -35.881 -17.149 0.591 1.00 81.47 C ATOM 215 O PRO A 37 -36.626 -17.327 -0.379 1.00 82.30 O ATOM 216 CB PRO A 37 -33.374 -17.116 0.347 1.00 85.42 C ATOM 217 CG PRO A 37 -32.338 -16.364 1.109 1.00 89.77 C ATOM 218 CD PRO A 37 -33.066 -15.721 2.250 1.00 84.17 C ATOM 219 N GLN A 38 -36.104 -17.669 1.796 1.00 79.08 N ATOM 220 CA GLN A 38 -37.227 -18.556 2.079 1.00 81.89 C ATOM 221 C GLN A 38 -38.579 -17.874 1.872 1.00 84.39 C ATOM 222 O GLN A 38 -39.617 -18.534 1.865 1.00 85.71 O ATOM 223 CB GLN A 38 -37.132 -19.091 3.512 1.00 80.42 C ATOM 224 CG GLN A 38 -35.969 -20.049 3.753 1.00 75.46 C ATOM 225 CD GLN A 38 -34.627 -19.346 3.845 1.00 74.85 C ATOM 226 OE1 GLN A 38 -34.552 -18.168 4.196 1.00 75.42 O ATOM 227 NE2 GLN A 38 -33.559 -20.067 3.523 1.00 76.93 N ATOM 228 N SER A 39 -38.562 -16.555 1.704 1.00 85.62 N ATOM 229 CA SER A 39 -39.777 -15.808 1.399 1.00 97.26 C ATOM 230 C SER A 39 -40.317 -16.194 0.025 1.00 96.14 C ATOM 231 O SER A 39 -41.488 -15.960 -0.280 1.00 96.58 O ATOM 232 CB SER A 39 -39.516 -14.302 1.458 1.00105.82 C ATOM 233 OG SER A 39 -39.031 -13.917 2.732 1.00111.61 O ATOM 234 N TYR A 40 -39.460 -16.784 -0.804 1.00 87.68 N ATOM 235 CA TYR A 40 -39.884 -17.239 -2.122 1.00 97.23 C ATOM 236 C TYR A 40 -39.979 -18.760 -2.168 1.00104.83 C ATOM 237 O TYR A 40 -40.199 -19.351 -3.225 1.00108.84 O ATOM 238 CB TYR A 40 -38.936 -16.709 -3.196 1.00 92.47 C ATOM 239 CG TYR A 40 -39.035 -15.209 -3.354 1.00 88.83 C ATOM 240 CD1 TYR A 40 -38.300 -14.355 -2.539 1.00 76.94 C ATOM 241 CD2 TYR A 40 -39.882 -14.646 -4.299 1.00 93.08 C ATOM 242 CE1 TYR A 40 -38.397 -12.984 -2.672 1.00 87.23 C ATOM 243 CE2 TYR A 40 -39.986 -13.275 -4.439 1.00 98.40 C ATOM 244 CZ TYR A 40 -39.241 -12.449 -3.623 1.00101.64 C ATOM 245 OH TYR A 40 -39.341 -11.084 -3.760 1.00112.79 O ATOM 246 N THR A 41 -39.805 -19.383 -1.006 1.00102.33 N ATOM 247 CA THR A 41 -40.142 -20.790 -0.811 1.00106.31 C ATOM 248 C THR A 41 -40.993 -20.921 0.451 1.00110.25 C ATOM 249 O THR A 41 -40.578 -21.560 1.420 1.00103.13 O ATOM 250 CB THR A 41 -38.888 -21.683 -0.682 1.00106.79 C ATOM 251 OG1 THR A 41 -38.212 -21.391 0.548 1.00111.21 O ATOM 252 CG2 THR A 41 -37.937 -21.458 -1.850 1.00101.78 C ATOM 253 N PRO A 42 -42.194 -20.316 0.441 1.00113.80 N ATOM 254 CA PRO A 42 -42.986 -20.165 1.667 1.00110.97 C ATOM 255 C PRO A 42 -43.636 -21.460 2.145 1.00110.08 C ATOM 256 O PRO A 42 -43.832 -21.633 3.348 1.00110.41 O ATOM 257 CB PRO A 42 -44.053 -19.147 1.260 1.00110.12 C ATOM 258 CG PRO A 42 -44.260 -19.404 -0.192 1.00107.22 C ATOM 259 CD PRO A 42 -42.916 -19.813 -0.743 1.00110.47 C ATOM 260 N GLU A 43 -43.962 -22.354 1.218 1.00105.22 N ATOM 261 CA GLU A 43 -44.668 -23.580 1.568 1.00108.25 C ATOM 262 C GLU A 43 -43.708 -24.711 1.919 1.00105.34 C ATOM 263 O GLU A 43 -44.118 -25.864 2.056 1.00108.85 O ATOM 264 CB GLU A 43 -45.594 -24.005 0.426 1.00121.70 C ATOM 265 CG GLU A 43 -46.605 -22.940 0.024 1.00131.01 C ATOM 266 CD GLU A 43 -47.459 -22.468 1.189 1.00133.22 C ATOM 267 OE1 GLU A 43 -47.850 -23.309 2.026 1.00136.07 O ATOM 268 OE2 GLU A 43 -47.736 -21.252 1.268 1.00129.74 O ATOM 269 N SER A 44 -42.429 -24.378 2.063 1.00 99.09 N ATOM 270 CA SER A 44 -41.439 -25.350 2.506 1.00106.19 C ATOM 271 C SER A 44 -41.767 -25.803 3.925 1.00107.23 C ATOM 272 O SER A 44 -42.185 -24.994 4.753 1.00104.68 O ATOM 273 CB SER A 44 -40.029 -24.758 2.441 1.00104.26 C ATOM 274 OG SER A 44 -39.057 -25.696 2.869 1.00104.42 O ATOM 275 N PRO A 45 -41.597 -27.105 4.205 1.00108.14 N ATOM 276 CA PRO A 45 -41.902 -27.647 5.534 1.00113.32 C ATOM 277 C PRO A 45 -41.140 -26.939 6.652 1.00111.79 C ATOM 278 O PRO A 45 -41.704 -26.702 7.719 1.00113.39 O ATOM 279 CB PRO A 45 -41.465 -29.111 5.423 1.00111.53 C ATOM 280 CG PRO A 45 -41.573 -29.424 3.969 1.00111.83 C ATOM 281 CD PRO A 45 -41.183 -28.158 3.260 1.00110.97 C ATOM 282 N ALA A 46 -39.884 -26.588 6.392 1.00109.98 N ATOM 283 CA ALA A 46 -39.005 -26.043 7.421 1.00107.66 C ATOM 284 C ALA A 46 -39.359 -24.614 7.842 1.00102.03 C ATOM 285 O ALA A 46 -39.212 -24.265 9.012 1.00101.29 O ATOM 286 CB ALA A 46 -37.562 -26.102 6.950 1.00103.69 C ATOM 287 N VAL A 47 -39.811 -23.786 6.903 1.00 84.97 N ATOM 288 CA VAL A 47 -40.151 -22.400 7.228 1.00 77.98 C ATOM 289 C VAL A 47 -41.511 -22.323 7.927 1.00 83.12 C ATOM 290 O VAL A 47 -41.685 -21.579 8.902 1.00 92.24 O ATOM 291 CB VAL A 47 -40.143 -21.494 5.964 1.00 84.67 C ATOM 292 CG1 VAL A 47 -40.873 -22.153 4.810 1.00 94.15 C ATOM 293 CG2 VAL A 47 -40.737 -20.122 6.271 1.00 71.35 C ATOM 294 N LEU A 48 -42.466 -23.106 7.436 1.00 79.25 N ATOM 295 CA LEU A 48 -43.767 -23.212 8.080 1.00 77.68 C ATOM 296 C LEU A 48 -43.597 -23.763 9.494 1.00 70.05 C ATOM 297 O LEU A 48 -44.224 -23.280 10.443 1.00 79.39 O ATOM 298 CB LEU A 48 -44.702 -24.096 7.254 1.00 83.99 C ATOM 299 CG LEU A 48 -45.066 -23.518 5.883 1.00 86.06 C ATOM 300 CD1 LEU A 48 -45.712 -24.572 5.003 1.00 86.62 C ATOM 301 CD2 LEU A 48 -45.981 -22.308 6.027 1.00 80.17 C ATOM 302 N ARG A 49 -42.728 -24.762 9.627 1.00 58.53 N ATOM 303 CA ARG A 49 -42.389 -25.322 10.930 1.00 67.68 C ATOM 304 C ARG A 49 -41.741 -24.267 11.821 1.00 68.91 C ATOM 305 O ARG A 49 -42.007 -24.206 13.020 1.00 74.99 O ATOM 306 CB ARG A 49 -41.456 -26.521 10.769 1.00 72.61 C ATOM 307 CG ARG A 49 -41.916 -27.777 11.482 1.00 93.81 C ATOM 308 CD ARG A 49 -41.520 -29.016 10.699 1.00107.33 C ATOM 309 NE ARG A 49 -40.120 -28.986 10.287 1.00115.11 N ATOM 310 CZ ARG A 49 -39.649 -29.604 9.208 1.00120.81 C ATOM 311 NH1 ARG A 49 -40.470 -30.297 8.428 1.00124.29 N ATOM 312 NH2 ARG A 49 -38.361 -29.525 8.903 1.00121.03 N ATOM 313 N ALA A 50 -40.890 -23.438 11.222 1.00 68.23 N ATOM 314 CA ALA A 50 -40.203 -22.377 11.950 1.00 64.85 C ATOM 315 C ALA A 50 -41.198 -21.381 12.530 1.00 68.18 C ATOM 316 O ALA A 50 -41.090 -20.993 13.693 1.00 59.54 O ATOM 317 CB ALA A 50 -39.208 -21.667 11.044 1.00 56.30 C ATOM 318 N LYS A 51 -42.169 -20.971 11.719 1.00 64.44 N ATOM 319 CA LYS A 51 -43.185 -20.039 12.193 1.00 63.16 C ATOM 320 C LYS A 51 -44.092 -20.702 13.227 1.00 64.81 C ATOM 321 O LYS A 51 -44.565 -20.047 14.158 1.00 71.24 O ATOM 322 CB LYS A 51 -44.018 -19.499 11.029 1.00 71.36 C ATOM 323 CG LYS A 51 -44.984 -18.394 11.436 1.00 75.25 C ATOM 324 CD LYS A 51 -45.763 -17.857 10.249 1.00 87.11 C ATOM 325 CE LYS A 51 -46.734 -16.768 10.681 1.00 91.29 C ATOM 326 NZ LYS A 51 -47.512 -16.224 9.535 1.00 91.07 N ATOM 327 N SER A 52 -44.327 -22.002 13.068 1.00 52.43 N ATOM 328 CA SER A 52 -45.190 -22.729 13.995 1.00 58.53 C ATOM 329 C SER A 52 -44.539 -22.901 15.370 1.00 58.67 C ATOM 330 O SER A 52 -45.217 -23.198 16.354 1.00 64.23 O ATOM 331 CB SER A 52 -45.564 -24.097 13.420 1.00 63.78 C ATOM 332 OG SER A 52 -44.461 -24.984 13.448 1.00 71.72 O ATOM 333 N CYS A 53 -43.223 -22.714 15.431 1.00 60.26 N ATOM 334 CA CYS A 53 -42.477 -22.848 16.680 1.00 60.47 C ATOM 335 C CYS A 53 -42.082 -21.489 17.252 1.00 56.22 C ATOM 336 O CYS A 53 -41.304 -21.417 18.204 1.00 61.75 O ATOM 337 CB CYS A 53 -41.218 -23.698 16.467 1.00 50.21 C ATOM 338 SG CYS A 53 -41.510 -25.449 16.115 1.00 57.59 S ATOM 339 N GLU A 54 -42.622 -20.422 16.666 1.00 52.53 N ATOM 340 CA GLU A 54 -42.229 -19.048 16.987 1.00 54.54 C ATOM 341 C GLU A 54 -40.720 -18.850 16.867 1.00 54.57 C ATOM 342 O GLU A 54 -40.130 -18.060 17.604 1.00 52.02 O ATOM 343 CB GLU A 54 -42.696 -18.651 18.392 1.00 67.56 C ATOM 344 CG GLU A 54 -44.193 -18.392 18.510 1.00 72.56 C ATOM 345 CD GLU A 54 -45.006 -19.665 18.655 1.00 98.52 C ATOM 346 OE1 GLU A 54 -46.103 -19.743 18.061 1.00111.16 O ATOM 347 OE2 GLU A 54 -44.556 -20.588 19.369 1.00104.18 O ATOM 348 N TYR A 55 -40.113 -19.580 15.934 1.00 47.45 N ATOM 349 CA TYR A 55 -38.691 -19.461 15.614 1.00 52.16 C ATOM 350 C TYR A 55 -37.772 -19.837 16.779 1.00 52.35 C ATOM 351 O TYR A 55 -36.620 -19.408 16.824 1.00 50.39 O ATOM 352 CB TYR A 55 -38.374 -18.040 15.134 1.00 51.19 C ATOM 353 CG TYR A 55 -39.187 -17.614 13.930 1.00 63.08 C ATOM 354 CD1 TYR A 55 -38.743 -17.874 12.640 1.00 68.41 C ATOM 355 CD2 TYR A 55 -40.401 -16.955 14.084 1.00 65.05 C ATOM 356 CE1 TYR A 55 -39.484 -17.487 11.535 1.00 63.58 C ATOM 357 CE2 TYR A 55 -41.150 -16.568 12.987 1.00 59.78 C ATOM 358 CZ TYR A 55 -40.686 -16.835 11.716 1.00 66.74 C ATOM 359 OH TYR A 55 -41.431 -16.448 10.625 1.00 75.96 O ATOM 360 N GLN A 56 -38.277 -20.643 17.709 1.00 52.69 N ATOM 361 CA GLN A 56 -37.459 -21.136 18.817 1.00 46.95 C ATOM 362 C GLN A 56 -36.509 -22.225 18.337 1.00 45.95 C ATOM 363 O GLN A 56 -36.940 -23.215 17.752 1.00 51.66 O ATOM 364 CB GLN A 56 -38.334 -21.679 19.946 1.00 51.46 C ATOM 365 CG GLN A 56 -39.290 -20.673 20.555 1.00 46.97 C ATOM 366 CD GLN A 56 -40.284 -21.330 21.492 1.00 60.64 C ATOM 367 OE1 GLN A 56 -41.472 -21.010 21.479 1.00 69.11 O ATOM 368 NE2 GLN A 56 -39.803 -22.259 22.310 1.00 49.82 N ATOM 369 N ALA A 57 -35.218 -22.042 18.597 1.00 43.83 N ATOM 370 CA ALA A 57 -34.195 -22.983 18.141 1.00 53.99 C ATOM 371 C ALA A 57 -34.377 -24.386 18.723 1.00 51.18 C ATOM 372 O ALA A 57 -34.435 -25.373 17.979 1.00 44.05 O ATOM 373 CB ALA A 57 -32.813 -22.454 18.483 1.00 42.69 C ATOM 374 N TYR A 58 -34.462 -24.468 20.051 1.00 47.42 N ATOM 375 CA TYR A 58 -34.574 -25.754 20.734 1.00 44.10 C ATOM 376 C TYR A 58 -35.791 -26.530 20.244 1.00 43.38 C ATOM 377 O TYR A 58 -35.690 -27.709 19.896 1.00 45.42 O ATOM 378 CB TYR A 58 -34.651 -25.562 22.257 1.00 42.82 C ATOM 379 CG TYR A 58 -34.650 -26.869 23.021 1.00 45.37 C ATOM 380 CD1 TYR A 58 -33.458 -27.468 23.409 1.00 46.58 C ATOM 381 CD2 TYR A 58 -35.841 -27.514 23.340 1.00 50.15 C ATOM 382 CE1 TYR A 58 -33.452 -28.667 24.097 1.00 50.01 C ATOM 383 CE2 TYR A 58 -35.842 -28.713 24.025 1.00 52.43 C ATOM 384 CZ TYR A 58 -34.646 -29.285 24.400 1.00 52.11 C ATOM 385 OH TYR A 58 -34.644 -30.479 25.084 1.00 64.97 O ATOM 386 N LYS A 59 -36.935 -25.855 20.209 1.00 44.80 N ATOM 387 CA LYS A 59 -38.186 -26.477 19.794 1.00 44.79 C ATOM 388 C LYS A 59 -38.130 -26.929 18.331 1.00 47.37 C ATOM 389 O LYS A 59 -38.605 -28.015 17.991 1.00 46.14 O ATOM 390 CB LYS A 59 -39.354 -25.511 20.013 1.00 52.18 C ATOM 391 CG LYS A 59 -40.727 -26.145 19.881 1.00 55.02 C ATOM 392 CD LYS A 59 -41.816 -25.182 20.326 1.00 51.40 C ATOM 393 CE LYS A 59 -43.195 -25.815 20.219 1.00 52.38 C ATOM 394 NZ LYS A 59 -44.267 -24.907 20.706 1.00 55.04 N ATOM 395 N GLN A 60 -37.541 -26.097 17.475 1.00 41.88 N ATOM 396 CA GLN A 60 -37.391 -26.434 16.059 1.00 51.29 C ATOM 397 C GLN A 60 -36.555 -27.691 15.878 1.00 42.14 C ATOM 398 O GLN A 60 -36.949 -28.610 15.153 1.00 46.20 O ATOM 399 CB GLN A 60 -36.748 -25.281 15.282 1.00 42.12 C ATOM 400 CG GLN A 60 -37.701 -24.177 14.858 1.00 43.23 C ATOM 401 CD GLN A 60 -37.009 -23.120 14.014 1.00 51.55 C ATOM 402 OE1 GLN A 60 -36.883 -23.266 12.799 1.00 51.71 O ATOM 403 NE2 GLN A 60 -36.544 -22.056 14.659 1.00 40.17 N ATOM 404 N VAL A 61 -35.402 -27.730 16.542 1.00 45.14 N ATOM 405 CA VAL A 61 -34.503 -28.873 16.414 1.00 45.45 C ATOM 406 C VAL A 61 -35.124 -30.149 16.988 1.00 55.56 C ATOM 407 O VAL A 61 -35.036 -31.213 16.376 1.00 53.93 O ATOM 408 CB VAL A 61 -33.148 -28.609 17.101 1.00 43.40 C ATOM 409 CG1 VAL A 61 -32.254 -29.834 17.002 1.00 44.08 C ATOM 410 CG2 VAL A 61 -32.463 -27.406 16.472 1.00 47.20 C ATOM 411 N ALA A 62 -35.754 -30.042 18.155 1.00 49.15 N ATOM 412 CA ALA A 62 -36.404 -31.195 18.776 1.00 45.67 C ATOM 413 C ALA A 62 -37.512 -31.754 17.883 1.00 48.27 C ATOM 414 O ALA A 62 -37.598 -32.973 17.655 1.00 51.19 O ATOM 415 CB ALA A 62 -36.963 -30.817 20.144 1.00 45.78 C ATOM 416 N LEU A 63 -38.354 -30.855 17.378 1.00 44.94 N ATOM 417 CA LEU A 63 -39.439 -31.242 16.482 1.00 54.81 C ATOM 418 C LEU A 63 -38.900 -31.918 15.227 1.00 48.12 C ATOM 419 O LEU A 63 -39.416 -32.958 14.800 1.00 54.79 O ATOM 420 CB LEU A 63 -40.282 -30.024 16.103 1.00 57.34 C ATOM 421 CG LEU A 63 -41.427 -30.285 15.123 1.00 74.65 C ATOM 422 CD1 LEU A 63 -42.381 -31.333 15.675 1.00 79.23 C ATOM 423 CD2 LEU A 63 -42.168 -28.997 14.816 1.00 76.35 C ATOM 424 N ARG A 64 -37.856 -31.331 14.647 1.00 47.19 N ATOM 425 CA ARG A 64 -37.252 -31.884 13.438 1.00 54.07 C ATOM 426 C ARG A 64 -36.706 -33.286 13.689 1.00 61.74 C ATOM 427 O ARG A 64 -36.940 -34.199 12.898 1.00 56.04 O ATOM 428 CB ARG A 64 -36.143 -30.966 12.914 1.00 54.09 C ATOM 429 CG ARG A 64 -35.504 -31.455 11.627 1.00 64.34 C ATOM 430 CD ARG A 64 -36.559 -31.787 10.576 1.00 68.37 C ATOM 431 NE ARG A 64 -35.975 -32.368 9.370 1.00 87.17 N ATOM 432 CZ ARG A 64 -36.682 -32.792 8.326 1.00 86.22 C ATOM 433 NH1 ARG A 64 -38.008 -32.703 8.333 1.00 75.95 N ATOM 434 NH2 ARG A 64 -36.065 -33.307 7.272 1.00 88.53 N ATOM 435 N LEU A 65 -35.990 -33.450 14.796 1.00 54.42 N ATOM 436 CA LEU A 65 -35.469 -34.755 15.187 1.00 53.91 C ATOM 437 C LEU A 65 -36.594 -35.776 15.315 1.00 55.08 C ATOM 438 O LEU A 65 -36.483 -36.900 14.811 1.00 54.07 O ATOM 439 CB LEU A 65 -34.693 -34.660 16.505 1.00 52.87 C ATOM 440 CG LEU A 65 -33.306 -34.016 16.451 1.00 56.49 C ATOM 441 CD1 LEU A 65 -32.715 -33.888 17.847 1.00 60.24 C ATOM 442 CD2 LEU A 65 -32.381 -34.819 15.550 1.00 63.18 C ATOM 443 N ARG A 66 -37.681 -35.384 15.975 1.00 49.04 N ATOM 444 CA ARG A 66 -38.824 -36.286 16.114 1.00 50.12 C ATOM 445 C ARG A 66 -39.406 -36.683 14.754 1.00 60.90 C ATOM 446 O ARG A 66 -39.724 -37.850 14.526 1.00 60.50 O ATOM 447 CB ARG A 66 -39.917 -35.653 16.973 1.00 59.79 C ATOM 448 CG ARG A 66 -41.089 -36.584 17.229 1.00 69.86 C ATOM 449 CD ARG A 66 -42.321 -35.819 17.668 1.00 80.79 C ATOM 450 NE ARG A 66 -42.770 -34.875 16.649 0.00 72.17 N ATOM 451 CZ ARG A 66 -43.626 -35.176 15.677 0.00 70.35 C ATOM 452 NH1 ARG A 66 -44.128 -36.399 15.589 0.00 72.05 N ATOM 453 NH2 ARG A 66 -43.979 -34.253 14.793 0.00 69.24 N ATOM 454 N ILE A 67 -39.546 -35.712 13.855 1.00 57.98 N ATOM 455 CA ILE A 67 -40.091 -35.980 12.525 1.00 64.30 C ATOM 456 C ILE A 67 -39.212 -36.957 11.740 1.00 55.55 C ATOM 457 O ILE A 67 -39.699 -37.956 11.195 1.00 61.64 O ATOM 458 CB ILE A 67 -40.253 -34.680 11.716 1.00 63.94 C ATOM 459 CG1 ILE A 67 -41.344 -33.808 12.339 1.00 64.75 C ATOM 460 CG2 ILE A 67 -40.586 -34.988 10.264 1.00 71.79 C ATOM 461 CD1 ILE A 67 -41.549 -32.494 11.631 1.00 68.29 C ATOM 462 N ILE A 68 -37.915 -36.663 11.700 1.00 51.89 N ATOM 463 CA ILE A 68 -36.944 -37.515 11.021 1.00 54.53 C ATOM 464 C ILE A 68 -36.974 -38.931 11.583 1.00 64.18 C ATOM 465 O ILE A 68 -36.931 -39.909 10.836 1.00 63.94 O ATOM 466 CB ILE A 68 -35.516 -36.952 11.145 1.00 54.27 C ATOM 467 CG1 ILE A 68 -35.434 -35.571 10.497 1.00 60.48 C ATOM 468 CG2 ILE A 68 -34.514 -37.888 10.499 1.00 59.92 C ATOM 469 CD1 ILE A 68 -34.192 -34.800 10.881 1.00 66.87 C ATOM 470 N GLN A 69 -37.061 -39.036 12.904 1.00 68.80 N ATOM 471 CA GLN A 69 -37.111 -40.342 13.550 1.00 63.93 C ATOM 472 C GLN A 69 -38.404 -41.081 13.207 1.00 69.75 C ATOM 473 O GLN A 69 -38.415 -42.306 13.079 1.00 69.40 O ATOM 474 CB GLN A 69 -36.965 -40.191 15.064 1.00 74.86 C ATOM 475 CG GLN A 69 -36.797 -41.503 15.803 1.00 94.34 C ATOM 476 CD GLN A 69 -35.995 -41.349 17.078 1.00107.86 C ATOM 477 OE1 GLN A 69 -35.446 -40.282 17.354 1.00110.37 O ATOM 478 NE2 GLN A 69 -35.921 -42.417 17.864 1.00112.28 N ATOM 479 N ASP A 70 -39.490 -40.331 13.047 1.00 64.21 N ATOM 480 CA ASP A 70 -40.780 -40.924 12.711 1.00 63.32 C ATOM 481 C ASP A 70 -40.831 -41.363 11.252 1.00 67.39 C ATOM 482 O ASP A 70 -41.616 -42.238 10.891 1.00 64.17 O ATOM 483 CB ASP A 70 -41.919 -39.945 13.000 1.00 76.11 C ATOM 484 CG ASP A 70 -42.171 -39.763 14.483 1.00 92.11 C ATOM 485 OD1 ASP A 70 -41.733 -40.627 15.274 1.00 88.52 O ATOM 486 OD2 ASP A 70 -42.815 -38.761 14.859 1.00101.69 O HETATM 487 N MSE A 71 -40.000 -40.754 10.412 1.00 62.20 N HETATM 488 CA MSE A 71 -39.916 -41.167 9.014 1.00 70.12 C HETATM 489 C MSE A 71 -39.126 -42.462 8.859 1.00 74.52 C HETATM 490 O MSE A 71 -39.194 -43.118 7.819 1.00 79.12 O HETATM 491 CB MSE A 71 -39.273 -40.077 8.160 1.00 71.96 C HETATM 492 CG MSE A 71 -40.067 -38.795 8.075 1.00 77.78 C HETATM 493 SE MSE A 71 -39.328 -37.624 6.713 1.00 92.57 Se HETATM 494 CE MSE A 71 -37.478 -37.568 7.325 1.00 81.51 C ATOM 495 N GLY A 72 -38.373 -42.823 9.892 1.00 69.18 N ATOM 496 CA GLY A 72 -37.537 -44.007 9.842 1.00 66.69 C ATOM 497 C GLY A 72 -36.145 -43.700 9.320 1.00 68.24 C ATOM 498 O GLY A 72 -35.404 -44.605 8.937 1.00 78.54 O ATOM 499 N HIS A 73 -35.795 -42.417 9.304 1.00 61.29 N ATOM 500 CA HIS A 73 -34.480 -41.974 8.848 1.00 65.19 C ATOM 501 C HIS A 73 -33.503 -41.848 10.020 1.00 74.89 C ATOM 502 O HIS A 73 -33.913 -41.557 11.144 1.00 77.57 O ATOM 503 CB HIS A 73 -34.595 -40.636 8.110 1.00 66.50 C ATOM 504 CG HIS A 73 -35.343 -40.721 6.815 1.00 78.85 C ATOM 505 ND1 HIS A 73 -35.270 -39.736 5.850 1.00 75.73 N ATOM 506 CD2 HIS A 73 -36.178 -41.664 6.325 1.00 77.55 C ATOM 507 CE1 HIS A 73 -36.027 -40.073 4.824 1.00 83.16 C ATOM 508 NE2 HIS A 73 -36.591 -41.239 5.085 1.00 89.26 N ATOM 509 N PRO A 74 -32.203 -42.068 9.760 1.00 82.16 N ATOM 510 CA PRO A 74 -31.181 -42.014 10.812 1.00 77.56 C ATOM 511 C PRO A 74 -30.925 -40.603 11.331 1.00 74.18 C ATOM 512 O PRO A 74 -31.099 -39.630 10.598 1.00 74.28 O ATOM 513 CB PRO A 74 -29.934 -42.564 10.114 1.00 76.67 C ATOM 514 CG PRO A 74 -30.148 -42.247 8.677 1.00 82.30 C ATOM 515 CD PRO A 74 -31.621 -42.424 8.453 1.00 87.81 C ATOM 516 N THR A 75 -30.509 -40.503 12.590 1.00 69.55 N ATOM 517 CA THR A 75 -30.204 -39.215 13.202 1.00 64.05 C ATOM 518 C THR A 75 -28.849 -39.238 13.905 1.00 62.31 C ATOM 519 O THR A 75 -28.521 -38.327 14.665 1.00 63.22 O ATOM 520 CB THR A 75 -31.286 -38.800 14.221 1.00 66.69 C ATOM 521 OG1 THR A 75 -31.522 -39.879 15.134 1.00 68.77 O ATOM 522 CG2 THR A 75 -32.585 -38.458 13.513 1.00 77.60 C ATOM 523 N ASP A 76 -28.065 -40.281 13.646 1.00 55.41 N ATOM 524 CA ASP A 76 -26.758 -40.428 14.279 1.00 56.70 C ATOM 525 C ASP A 76 -25.754 -39.430 13.710 1.00 58.64 C ATOM 526 O ASP A 76 -24.806 -39.039 14.389 1.00 60.81 O ATOM 527 CB ASP A 76 -26.240 -41.860 14.118 1.00 70.43 C ATOM 528 CG ASP A 76 -26.051 -42.254 12.667 1.00 95.76 C ATOM 529 OD1 ASP A 76 -27.055 -42.595 12.006 1.00102.12 O ATOM 530 OD2 ASP A 76 -24.898 -42.231 12.189 1.00107.19 O ATOM 531 N LYS A 77 -25.964 -39.023 12.461 1.00 60.14 N ATOM 532 CA LYS A 77 -25.156 -37.974 11.847 1.00 58.08 C ATOM 533 C LYS A 77 -26.054 -36.863 11.322 1.00 62.20 C ATOM 534 O LYS A 77 -26.923 -37.098 10.485 1.00 62.54 O ATOM 535 CB LYS A 77 -24.294 -38.527 10.715 1.00 56.14 C ATOM 536 CG LYS A 77 -23.320 -39.608 11.131 1.00 62.94 C ATOM 537 CD LYS A 77 -22.400 -39.955 9.976 1.00 72.85 C ATOM 538 CE LYS A 77 -21.862 -41.367 10.093 1.00 81.00 C ATOM 539 NZ LYS A 77 -20.984 -41.681 8.938 1.00 91.16 N ATOM 540 N VAL A 78 -25.828 -35.650 11.809 1.00 51.08 N ATOM 541 CA VAL A 78 -26.713 -34.530 11.518 1.00 48.05 C ATOM 542 C VAL A 78 -25.935 -33.307 11.045 1.00 51.71 C ATOM 543 O VAL A 78 -24.854 -33.016 11.557 1.00 62.11 O ATOM 544 CB VAL A 78 -27.563 -34.168 12.770 1.00 62.15 C ATOM 545 CG1 VAL A 78 -27.827 -32.670 12.861 1.00 60.64 C ATOM 546 CG2 VAL A 78 -28.864 -34.961 12.782 1.00 64.36 C ATOM 547 N GLU A 79 -26.476 -32.606 10.052 1.00 45.18 N ATOM 548 CA GLU A 79 -25.943 -31.302 9.680 1.00 41.20 C ATOM 549 C GLU A 79 -26.940 -30.203 10.020 1.00 45.39 C ATOM 550 O GLU A 79 -28.004 -30.112 9.413 1.00 55.52 O ATOM 551 CB GLU A 79 -25.596 -31.241 8.191 1.00 51.05 C ATOM 552 CG GLU A 79 -24.977 -29.910 7.782 1.00 65.11 C ATOM 553 CD GLU A 79 -24.696 -29.812 6.296 1.00 77.37 C ATOM 554 OE1 GLU A 79 -25.334 -30.550 5.516 1.00 96.34 O ATOM 555 OE2 GLU A 79 -23.835 -28.995 5.909 1.00 70.83 O ATOM 556 N LEU A 80 -26.590 -29.371 10.995 1.00 46.30 N ATOM 557 CA LEU A 80 -27.412 -28.224 11.351 1.00 45.73 C ATOM 558 C LEU A 80 -27.341 -27.164 10.263 1.00 48.78 C ATOM 559 O LEU A 80 -26.253 -26.787 9.826 1.00 50.95 O ATOM 560 CB LEU A 80 -26.966 -27.627 12.690 1.00 48.02 C ATOM 561 CG LEU A 80 -27.385 -28.360 13.962 1.00 56.11 C ATOM 562 CD1 LEU A 80 -26.747 -27.711 15.179 1.00 51.53 C ATOM 563 CD2 LEU A 80 -28.900 -28.365 14.085 1.00 50.33 C ATOM 564 N ILE A 81 -28.501 -26.686 9.827 1.00 48.19 N ATOM 565 CA ILE A 81 -28.547 -25.630 8.827 1.00 44.24 C ATOM 566 C ILE A 81 -29.329 -24.433 9.349 1.00 41.04 C ATOM 567 O ILE A 81 -30.535 -24.521 9.590 1.00 48.94 O ATOM 568 CB ILE A 81 -29.174 -26.121 7.506 1.00 49.22 C ATOM 569 CG1 ILE A 81 -28.421 -27.348 6.987 1.00 49.49 C ATOM 570 CG2 ILE A 81 -29.168 -25.004 6.474 1.00 51.14 C ATOM 571 CD1 ILE A 81 -28.967 -27.895 5.684 1.00 57.15 C ATOM 572 N ILE A 82 -28.628 -23.319 9.535 1.00 47.33 N ATOM 573 CA ILE A 82 -29.237 -22.093 10.037 1.00 44.71 C ATOM 574 C ILE A 82 -29.654 -21.188 8.882 1.00 49.92 C ATOM 575 O ILE A 82 -28.811 -20.570 8.229 1.00 50.19 O ATOM 576 CB ILE A 82 -28.276 -21.318 10.961 1.00 51.47 C ATOM 577 CG1 ILE A 82 -27.612 -22.261 11.969 1.00 61.87 C ATOM 578 CG2 ILE A 82 -29.011 -20.187 11.660 1.00 43.41 C ATOM 579 CD1 ILE A 82 -28.581 -22.979 12.871 1.00 53.47 C HETATM 580 N MSE A 83 -30.957 -21.109 8.640 1.00 46.91 N HETATM 581 CA MSE A 83 -31.484 -20.365 7.502 1.00 54.34 C HETATM 582 C MSE A 83 -31.916 -18.950 7.871 1.00 59.25 C HETATM 583 O MSE A 83 -32.252 -18.669 9.022 1.00 54.11 O HETATM 584 CB MSE A 83 -32.663 -21.117 6.884 1.00 53.12 C HETATM 585 CG MSE A 83 -32.301 -22.480 6.320 1.00 54.31 C HETATM 586 SE MSE A 83 -33.834 -23.382 5.523 1.00 66.79 Se HETATM 587 CE MSE A 83 -34.909 -23.634 7.128 1.00 56.97 C ATOM 588 N GLY A 84 -31.908 -18.065 6.879 1.00 59.44 N ATOM 589 CA GLY A 84 -32.315 -16.686 7.076 1.00 64.47 C ATOM 590 C GLY A 84 -31.434 -15.703 6.329 1.00 58.95 C ATOM 591 O GLY A 84 -31.926 -14.766 5.700 1.00 63.63 O ATOM 592 N GLY A 85 -30.124 -15.916 6.405 1.00 54.45 N ATOM 593 CA GLY A 85 -29.167 -15.056 5.735 1.00 48.72 C ATOM 594 C GLY A 85 -28.856 -13.789 6.507 1.00 61.48 C ATOM 595 O GLY A 85 -27.971 -13.024 6.127 1.00 66.89 O ATOM 596 N THR A 86 -29.583 -13.570 7.599 1.00 59.47 N ATOM 597 CA THR A 86 -29.445 -12.348 8.383 1.00 71.94 C ATOM 598 C THR A 86 -29.056 -12.649 9.827 1.00 70.62 C ATOM 599 O THR A 86 -28.985 -11.749 10.662 1.00 71.05 O ATOM 600 CB THR A 86 -30.750 -11.533 8.373 1.00 83.02 C ATOM 601 OG1 THR A 86 -31.809 -12.316 8.939 1.00 76.03 O ATOM 602 CG2 THR A 86 -31.120 -11.146 6.950 1.00 90.57 C ATOM 603 N PHE A 87 -28.799 -13.924 10.102 1.00 66.41 N ATOM 604 CA PHE A 87 -28.494 -14.407 11.445 1.00 65.08 C ATOM 605 C PHE A 87 -27.294 -13.709 12.086 1.00 65.68 C ATOM 606 O PHE A 87 -27.326 -13.366 13.267 1.00 57.71 O ATOM 607 CB PHE A 87 -28.255 -15.919 11.394 1.00 64.73 C ATOM 608 CG PHE A 87 -27.767 -16.510 12.685 1.00 57.26 C ATOM 609 CD1 PHE A 87 -28.484 -16.345 13.855 1.00 55.35 C ATOM 610 CD2 PHE A 87 -26.600 -17.257 12.719 1.00 60.30 C ATOM 611 CE1 PHE A 87 -28.044 -16.904 15.037 1.00 53.75 C ATOM 612 CE2 PHE A 87 -26.151 -17.814 13.899 1.00 58.53 C ATOM 613 CZ PHE A 87 -26.874 -17.638 15.059 1.00 51.00 C ATOM 614 N LEU A 88 -26.244 -13.490 11.303 1.00 62.73 N ATOM 615 CA LEU A 88 -25.007 -12.923 11.831 1.00 60.19 C ATOM 616 C LEU A 88 -25.119 -11.432 12.143 1.00 62.54 C ATOM 617 O LEU A 88 -24.244 -10.864 12.796 1.00 66.58 O ATOM 618 CB LEU A 88 -23.858 -13.164 10.850 1.00 60.62 C ATOM 619 CG LEU A 88 -23.510 -14.634 10.609 1.00 65.34 C ATOM 620 CD1 LEU A 88 -22.408 -14.770 9.570 1.00 68.14 C ATOM 621 CD2 LEU A 88 -23.107 -15.303 11.914 1.00 58.65 C ATOM 622 N SER A 89 -26.196 -10.803 11.682 1.00 63.87 N ATOM 623 CA SER A 89 -26.412 -9.380 11.930 1.00 64.68 C ATOM 624 C SER A 89 -27.239 -9.151 13.192 1.00 65.84 C ATOM 625 O SER A 89 -27.502 -8.011 13.573 1.00 73.11 O ATOM 626 CB SER A 89 -27.102 -8.721 10.735 1.00 66.94 C ATOM 627 OG SER A 89 -28.455 -9.133 10.639 1.00 74.48 O ATOM 628 N ALA A 90 -27.651 -10.240 13.832 1.00 68.16 N ATOM 629 CA ALA A 90 -28.439 -10.151 15.056 1.00 69.30 C ATOM 630 C ALA A 90 -27.543 -9.939 16.268 1.00 72.91 C ATOM 631 O ALA A 90 -26.319 -10.023 16.168 1.00 76.29 O ATOM 632 CB ALA A 90 -29.282 -11.402 15.236 1.00 66.44 C ATOM 633 N ASP A 91 -28.165 -9.662 17.409 1.00 65.23 N ATOM 634 CA ASP A 91 -27.445 -9.499 18.665 1.00 64.41 C ATOM 635 C ASP A 91 -26.615 -10.742 18.986 1.00 64.33 C ATOM 636 O ASP A 91 -27.058 -11.868 18.761 1.00 64.98 O ATOM 637 CB ASP A 91 -28.430 -9.198 19.797 1.00 82.13 C ATOM 638 CG ASP A 91 -27.817 -9.371 21.168 1.00103.30 C ATOM 639 OD1 ASP A 91 -27.090 -8.461 21.619 1.00120.68 O ATOM 640 OD2 ASP A 91 -28.071 -10.417 21.798 1.00105.62 O ATOM 641 N ILE A 92 -25.409 -10.521 19.503 1.00 67.35 N ATOM 642 CA ILE A 92 -24.447 -11.592 19.764 1.00 73.98 C ATOM 643 C ILE A 92 -24.986 -12.661 20.724 1.00 65.53 C ATOM 644 O ILE A 92 -24.923 -13.868 20.435 1.00 67.04 O ATOM 645 CB ILE A 92 -23.135 -11.013 20.339 1.00 77.96 C ATOM 646 CG1 ILE A 92 -22.680 -9.802 19.520 1.00 80.39 C ATOM 647 CG2 ILE A 92 -22.051 -12.070 20.375 1.00 74.21 C ATOM 648 CD1 ILE A 92 -22.348 -10.127 18.077 1.00 79.78 C ATOM 649 N THR A 93 -25.513 -12.203 21.859 1.00 67.48 N ATOM 650 CA THR A 93 -26.123 -13.078 22.860 1.00 65.02 C ATOM 651 C THR A 93 -27.206 -13.964 22.246 1.00 63.03 C ATOM 652 O THR A 93 -27.298 -15.154 22.558 1.00 74.23 O ATOM 653 CB THR A 93 -26.739 -12.264 24.022 1.00 70.41 C ATOM 654 OG1 THR A 93 -25.723 -11.473 24.650 1.00 64.85 O ATOM 655 CG2 THR A 93 -27.361 -13.185 25.058 1.00 68.49 C ATOM 656 N TYR A 94 -28.019 -13.381 21.368 1.00 55.82 N ATOM 657 CA TYR A 94 -29.049 -14.141 20.667 1.00 57.31 C ATOM 658 C TYR A 94 -28.442 -15.241 19.806 1.00 51.20 C ATOM 659 O TYR A 94 -28.925 -16.369 19.814 1.00 57.51 O ATOM 660 CB TYR A 94 -29.914 -13.232 19.791 1.00 59.76 C ATOM 661 CG TYR A 94 -30.848 -14.008 18.890 1.00 57.13 C ATOM 662 CD1 TYR A 94 -32.010 -14.575 19.391 1.00 57.07 C ATOM 663 CD2 TYR A 94 -30.561 -14.189 17.545 1.00 54.81 C ATOM 664 CE1 TYR A 94 -32.868 -15.294 18.577 1.00 57.96 C ATOM 665 CE2 TYR A 94 -31.413 -14.911 16.720 1.00 50.74 C ATOM 666 CZ TYR A 94 -32.564 -15.459 17.243 1.00 56.98 C ATOM 667 OH TYR A 94 -33.414 -16.173 16.432 1.00 49.46 O ATOM 668 N GLN A 95 -27.394 -14.902 19.058 1.00 53.97 N ATOM 669 CA GLN A 95 -26.726 -15.863 18.184 1.00 58.58 C ATOM 670 C GLN A 95 -26.180 -17.051 18.975 1.00 57.33 C ATOM 671 O GLN A 95 -26.510 -18.223 18.693 1.00 57.08 O ATOM 672 CB GLN A 95 -25.591 -15.183 17.409 1.00 62.42 C ATOM 673 CG GLN A 95 -26.038 -14.013 16.541 1.00 64.19 C ATOM 674 CD GLN A 95 -24.884 -13.334 15.817 1.00 65.91 C ATOM 675 OE1 GLN A 95 -23.933 -13.986 15.387 1.00 65.96 O ATOM 676 NE2 GLN A 95 -24.965 -12.015 15.684 1.00 63.40 N ATOM 677 N TYR A 96 -25.352 -16.739 19.972 1.00 60.32 N ATOM 678 CA TYR A 96 -24.748 -17.773 20.810 1.00 54.94 C ATOM 679 C TYR A 96 -25.803 -18.625 21.514 1.00 50.21 C ATOM 680 O TYR A 96 -25.673 -19.846 21.587 1.00 54.32 O ATOM 681 CB TYR A 96 -23.798 -17.144 21.835 1.00 52.60 C ATOM 682 CG TYR A 96 -22.428 -16.825 21.271 1.00 64.79 C ATOM 683 CD1 TYR A 96 -22.189 -15.633 20.602 1.00 72.57 C ATOM 684 CD2 TYR A 96 -21.377 -17.722 21.401 1.00 66.24 C ATOM 685 CE1 TYR A 96 -20.939 -15.341 20.080 1.00 70.09 C ATOM 686 CE2 TYR A 96 -20.124 -17.440 20.885 1.00 65.18 C ATOM 687 CZ TYR A 96 -19.911 -16.247 20.225 1.00 67.85 C ATOM 688 OH TYR A 96 -18.669 -15.960 19.709 1.00 71.32 O ATOM 689 N GLY A 97 -26.853 -17.979 22.015 1.00 58.70 N ATOM 690 CA GLY A 97 -27.938 -18.689 22.671 1.00 58.62 C ATOM 691 C GLY A 97 -28.688 -19.606 21.720 1.00 58.59 C ATOM 692 O GLY A 97 -29.147 -20.680 22.108 1.00 57.38 O ATOM 693 N PHE A 98 -28.808 -19.177 20.468 1.00 50.33 N ATOM 694 CA PHE A 98 -29.482 -19.952 19.430 1.00 47.78 C ATOM 695 C PHE A 98 -28.696 -21.220 19.120 1.00 47.02 C ATOM 696 O PHE A 98 -29.233 -22.341 19.172 1.00 58.49 O ATOM 697 CB PHE A 98 -29.651 -19.104 18.164 1.00 50.34 C ATOM 698 CG PHE A 98 -30.589 -19.695 17.151 1.00 46.41 C ATOM 699 CD1 PHE A 98 -30.148 -20.649 16.249 1.00 41.91 C ATOM 700 CD2 PHE A 98 -31.910 -19.285 17.092 1.00 48.04 C ATOM 701 CE1 PHE A 98 -31.010 -21.193 15.314 1.00 47.17 C ATOM 702 CE2 PHE A 98 -32.777 -19.821 16.158 1.00 51.74 C ATOM 703 CZ PHE A 98 -32.328 -20.776 15.269 1.00 45.80 C ATOM 704 N ILE A 99 -27.418 -21.035 18.799 1.00 48.78 N ATOM 705 CA ILE A 99 -26.550 -22.172 18.505 1.00 43.80 C ATOM 706 C ILE A 99 -26.506 -23.146 19.691 1.00 49.50 C ATOM 707 O ILE A 99 -26.634 -24.370 19.526 1.00 44.18 O ATOM 708 CB ILE A 99 -25.125 -21.705 18.158 1.00 51.25 C ATOM 709 CG1 ILE A 99 -25.158 -20.751 16.962 1.00 51.79 C ATOM 710 CG2 ILE A 99 -24.230 -22.890 17.855 1.00 56.96 C ATOM 711 CD1 ILE A 99 -25.723 -21.377 15.708 1.00 51.57 C ATOM 712 N LYS A 100 -26.347 -22.586 20.886 1.00 49.11 N ATOM 713 CA LYS A 100 -26.308 -23.375 22.110 1.00 50.75 C ATOM 714 C LYS A 100 -27.598 -24.173 22.285 1.00 46.32 C ATOM 715 O LYS A 100 -27.562 -25.339 22.672 1.00 50.95 O ATOM 716 CB LYS A 100 -26.068 -22.467 23.321 1.00 51.25 C ATOM 717 CG LYS A 100 -25.564 -23.177 24.566 1.00 61.98 C ATOM 718 CD LYS A 100 -26.700 -23.536 25.504 1.00 67.52 C ATOM 719 CE LYS A 100 -26.173 -24.121 26.803 1.00 58.13 C ATOM 720 NZ LYS A 100 -27.285 -24.573 27.681 1.00 49.67 N ATOM 721 N ASP A 101 -28.734 -23.546 21.991 1.00 48.69 N ATOM 722 CA ASP A 101 -30.020 -24.235 22.047 1.00 46.50 C ATOM 723 C ASP A 101 -30.059 -25.407 21.072 1.00 55.09 C ATOM 724 O ASP A 101 -30.537 -26.496 21.412 1.00 50.62 O ATOM 725 CB ASP A 101 -31.168 -23.269 21.746 1.00 58.04 C ATOM 726 CG ASP A 101 -31.601 -22.475 22.964 1.00 70.45 C ATOM 727 OD1 ASP A 101 -31.411 -22.967 24.097 1.00 80.82 O ATOM 728 OD2 ASP A 101 -32.141 -21.362 22.789 1.00 73.67 O ATOM 729 N CYS A 102 -29.556 -25.179 19.860 1.00 50.25 N ATOM 730 CA CYS A 102 -29.482 -26.252 18.869 1.00 46.96 C ATOM 731 C CYS A 102 -28.675 -27.438 19.388 1.00 40.35 C ATOM 732 O CYS A 102 -29.123 -28.593 19.321 1.00 42.57 O ATOM 733 CB CYS A 102 -28.872 -25.741 17.564 1.00 43.72 C ATOM 734 SG CYS A 102 -29.883 -24.523 16.710 1.00 47.93 S ATOM 735 N TYR A 103 -27.487 -27.150 19.913 1.00 39.77 N ATOM 736 CA TYR A 103 -26.634 -28.209 20.445 1.00 48.51 C ATOM 737 C TYR A 103 -27.279 -28.936 21.623 1.00 52.44 C ATOM 738 O TYR A 103 -27.156 -30.153 21.745 1.00 52.06 O ATOM 739 CB TYR A 103 -25.275 -27.650 20.862 1.00 49.91 C ATOM 740 CG TYR A 103 -24.322 -27.483 19.706 1.00 49.17 C ATOM 741 CD1 TYR A 103 -23.900 -28.582 18.972 1.00 52.42 C ATOM 742 CD2 TYR A 103 -23.845 -26.231 19.345 1.00 47.23 C ATOM 743 CE1 TYR A 103 -23.032 -28.440 17.910 1.00 58.39 C ATOM 744 CE2 TYR A 103 -22.971 -26.080 18.285 1.00 52.00 C ATOM 745 CZ TYR A 103 -22.570 -27.186 17.571 1.00 57.31 C ATOM 746 OH TYR A 103 -21.702 -27.035 16.516 1.00 58.76 O ATOM 747 N ASP A 104 -27.965 -28.192 22.484 1.00 59.04 N ATOM 748 CA ASP A 104 -28.677 -28.790 23.610 1.00 51.24 C ATOM 749 C ASP A 104 -29.751 -29.745 23.115 1.00 52.58 C ATOM 750 O ASP A 104 -29.925 -30.833 23.658 1.00 46.87 O ATOM 751 CB ASP A 104 -29.311 -27.716 24.498 1.00 46.79 C ATOM 752 CG ASP A 104 -28.312 -27.063 25.432 1.00 48.69 C ATOM 753 OD1 ASP A 104 -27.175 -27.568 25.543 1.00 53.33 O ATOM 754 OD2 ASP A 104 -28.669 -26.049 26.067 1.00 61.06 O ATOM 755 N ALA A 105 -30.467 -29.336 22.074 1.00 50.99 N ATOM 756 CA ALA A 105 -31.517 -30.175 21.514 1.00 54.66 C ATOM 757 C ALA A 105 -30.932 -31.435 20.880 1.00 54.10 C ATOM 758 O ALA A 105 -31.524 -32.512 20.966 1.00 49.57 O ATOM 759 CB ALA A 105 -32.329 -29.395 20.505 1.00 48.37 C ATOM 760 N LEU A 106 -29.766 -31.303 20.253 1.00 51.05 N ATOM 761 CA LEU A 106 -29.092 -32.473 19.689 1.00 52.01 C ATOM 762 C LEU A 106 -28.595 -33.428 20.777 1.00 56.51 C ATOM 763 O LEU A 106 -28.635 -34.647 20.612 1.00 55.13 O ATOM 764 CB LEU A 106 -27.921 -32.045 18.801 1.00 45.54 C ATOM 765 CG LEU A 106 -28.279 -31.402 17.463 1.00 52.33 C ATOM 766 CD1 LEU A 106 -27.021 -31.074 16.673 1.00 48.29 C ATOM 767 CD2 LEU A 106 -29.195 -32.320 16.664 1.00 42.12 C ATOM 768 N ASN A 107 -28.136 -32.869 21.890 1.00 51.16 N ATOM 769 CA ASN A 107 -27.516 -33.662 22.948 1.00 50.60 C ATOM 770 C ASN A 107 -28.514 -34.381 23.844 1.00 56.93 C ATOM 771 O ASN A 107 -28.199 -35.419 24.425 1.00 61.67 O ATOM 772 CB ASN A 107 -26.619 -32.776 23.812 1.00 50.63 C ATOM 773 CG ASN A 107 -25.392 -32.301 23.072 1.00 51.83 C ATOM 774 OD1 ASN A 107 -24.966 -32.919 22.098 1.00 54.55 O ATOM 775 ND2 ASN A 107 -24.810 -31.200 23.533 1.00 52.33 N ATOM 776 N GLY A 108 -29.711 -33.822 23.967 1.00 57.59 N ATOM 777 CA GLY A 108 -30.710 -34.376 24.860 1.00 52.76 C ATOM 778 C GLY A 108 -30.501 -33.910 26.288 1.00 60.80 C ATOM 779 O GLY A 108 -31.295 -34.221 27.175 1.00 66.63 O ATOM 780 N VAL A 109 -29.425 -33.164 26.512 1.00 56.65 N ATOM 781 CA VAL A 109 -29.139 -32.605 27.828 1.00 63.55 C ATOM 782 C VAL A 109 -28.810 -31.119 27.723 1.00 65.22 C ATOM 783 O VAL A 109 -28.328 -30.651 26.689 1.00 59.80 O ATOM 784 CB VAL A 109 -27.971 -33.339 28.518 1.00 66.66 C ATOM 785 CG1 VAL A 109 -28.350 -34.784 28.812 1.00 61.92 C ATOM 786 CG2 VAL A 109 -26.716 -33.275 27.661 1.00 59.83 C ATOM 787 N VAL A 110 -29.078 -30.381 28.795 1.00 66.32 N ATOM 788 CA VAL A 110 -28.805 -28.950 28.831 1.00 64.21 C ATOM 789 C VAL A 110 -27.444 -28.673 29.456 1.00 65.57 C ATOM 790 O VAL A 110 -27.219 -28.974 30.627 1.00 63.61 O ATOM 791 CB VAL A 110 -29.889 -28.190 29.617 1.00 67.29 C ATOM 792 CG1 VAL A 110 -29.544 -26.711 29.704 1.00 72.84 C ATOM 793 CG2 VAL A 110 -31.251 -28.395 28.971 1.00 65.75 C ATOM 794 N ALA A 111 -26.540 -28.098 28.670 1.00 62.50 N ATOM 795 CA ALA A 111 -25.186 -27.825 29.133 1.00 59.70 C ATOM 796 C ALA A 111 -25.090 -26.461 29.816 1.00 63.64 C ATOM 797 O ALA A 111 -26.014 -25.648 29.737 1.00 64.16 O ATOM 798 CB ALA A 111 -24.209 -27.906 27.974 1.00 57.40 C ATOM 799 N GLY A 112 -23.964 -26.216 30.480 1.00 76.52 N ATOM 800 CA GLY A 112 -23.747 -24.972 31.197 1.00 74.43 C ATOM 801 C GLY A 112 -23.250 -23.859 30.295 1.00 76.99 C ATOM 802 O GLY A 112 -23.280 -22.687 30.667 1.00 74.92 O ATOM 803 N SER A 113 -22.787 -24.230 29.105 1.00 71.89 N ATOM 804 CA SER A 113 -22.320 -23.258 28.122 1.00 69.39 C ATOM 805 C SER A 113 -22.312 -23.859 26.723 1.00 57.93 C ATOM 806 O SER A 113 -22.624 -25.036 26.542 1.00 62.23 O ATOM 807 CB SER A 113 -20.920 -22.755 28.479 1.00 75.60 C ATOM 808 OG SER A 113 -19.965 -23.800 28.405 1.00 73.49 O ATOM 809 N LEU A 114 -21.947 -23.044 25.739 1.00 57.96 N ATOM 810 CA LEU A 114 -21.861 -23.501 24.359 1.00 62.19 C ATOM 811 C LEU A 114 -20.707 -24.481 24.188 1.00 66.04 C ATOM 812 O LEU A 114 -20.833 -25.491 23.493 1.00 64.51 O ATOM 813 CB LEU A 114 -21.696 -22.313 23.409 1.00 50.85 C ATOM 814 CG LEU A 114 -21.448 -22.630 21.930 1.00 60.49 C ATOM 815 CD1 LEU A 114 -22.567 -23.483 21.352 1.00 54.39 C ATOM 816 CD2 LEU A 114 -21.285 -21.348 21.130 1.00 58.27 C ATOM 817 N GLU A 115 -19.584 -24.180 24.832 1.00 65.85 N ATOM 818 CA GLU A 115 -18.405 -25.033 24.743 1.00 66.52 C ATOM 819 C GLU A 115 -18.665 -26.418 25.324 1.00 67.78 C ATOM 820 O GLU A 115 -18.242 -27.429 24.754 1.00 69.02 O ATOM 821 CB GLU A 115 -17.218 -24.376 25.448 1.00 69.48 C ATOM 822 CG GLU A 115 -16.483 -23.369 24.583 1.00 84.06 C ATOM 823 CD GLU A 115 -15.936 -23.995 23.313 1.00 99.52 C ATOM 824 OE1 GLU A 115 -15.354 -25.097 23.398 1.00107.83 O ATOM 825 OE2 GLU A 115 -16.094 -23.392 22.231 1.00 96.95 O ATOM 826 N GLU A 116 -19.365 -26.464 26.453 1.00 65.67 N ATOM 827 CA GLU A 116 -19.707 -27.740 27.065 1.00 66.70 C ATOM 828 C GLU A 116 -20.706 -28.492 26.197 1.00 55.36 C ATOM 829 O GLU A 116 -20.664 -29.716 26.120 1.00 66.89 O ATOM 830 CB GLU A 116 -20.278 -27.548 28.472 1.00 67.83 C ATOM 831 CG GLU A 116 -20.541 -28.863 29.195 1.00 85.57 C ATOM 832 CD GLU A 116 -21.284 -28.686 30.504 1.00 99.26 C ATOM 833 OE1 GLU A 116 -21.410 -29.677 31.253 1.00 94.32 O ATOM 834 OE2 GLU A 116 -21.744 -27.559 30.782 1.00109.07 O ATOM 835 N ALA A 117 -21.603 -27.758 25.547 1.00 56.28 N ATOM 836 CA ALA A 117 -22.589 -28.370 24.660 1.00 60.66 C ATOM 837 C ALA A 117 -21.902 -29.031 23.467 1.00 53.98 C ATOM 838 O ALA A 117 -22.254 -30.146 23.072 1.00 53.08 O ATOM 839 CB ALA A 117 -23.597 -27.336 24.186 1.00 54.83 C ATOM 840 N LYS A 118 -20.920 -28.336 22.902 1.00 55.01 N ATOM 841 CA LYS A 118 -20.138 -28.870 21.791 1.00 56.34 C ATOM 842 C LYS A 118 -19.333 -30.095 22.226 1.00 59.55 C ATOM 843 O LYS A 118 -19.375 -31.152 21.573 1.00 57.56 O ATOM 844 CB LYS A 118 -19.216 -27.787 21.231 1.00 61.25 C ATOM 845 CG LYS A 118 -19.967 -26.642 20.560 1.00 58.83 C ATOM 846 CD LYS A 118 -19.129 -25.373 20.496 1.00 58.60 C ATOM 847 CE LYS A 118 -17.852 -25.586 19.708 1.00 64.97 C ATOM 848 NZ LYS A 118 -17.035 -24.342 19.653 1.00 66.58 N ATOM 849 N THR A 119 -18.610 -29.948 23.335 1.00 61.42 N ATOM 850 CA THR A 119 -17.827 -31.047 23.892 1.00 51.87 C ATOM 851 C THR A 119 -18.694 -32.286 24.102 1.00 54.08 C ATOM 852 O THR A 119 -18.295 -33.400 23.768 1.00 59.28 O ATOM 853 CB THR A 119 -17.170 -30.649 25.231 1.00 66.24 C ATOM 854 OG1 THR A 119 -16.280 -29.545 25.019 1.00 69.70 O ATOM 855 CG2 THR A 119 -16.389 -31.818 25.814 1.00 64.17 C ATOM 856 N ILE A 120 -19.886 -32.079 24.649 1.00 53.78 N ATOM 857 CA ILE A 120 -20.840 -33.162 24.853 1.00 55.77 C ATOM 858 C ILE A 120 -21.268 -33.763 23.515 1.00 57.93 C ATOM 859 O ILE A 120 -21.341 -34.985 23.371 1.00 61.29 O ATOM 860 CB ILE A 120 -22.081 -32.678 25.633 1.00 56.02 C ATOM 861 CG1 ILE A 120 -21.736 -32.494 27.113 1.00 60.26 C ATOM 862 CG2 ILE A 120 -23.228 -33.666 25.499 1.00 48.11 C ATOM 863 CD1 ILE A 120 -22.834 -31.839 27.915 1.00 60.68 C ATOM 864 N ASN A 121 -21.530 -32.907 22.531 1.00 54.24 N ATOM 865 CA ASN A 121 -21.960 -33.392 21.225 1.00 50.03 C ATOM 866 C ASN A 121 -20.881 -34.214 20.532 1.00 48.62 C ATOM 867 O ASN A 121 -21.183 -35.029 19.659 1.00 71.63 O ATOM 868 CB ASN A 121 -22.382 -32.236 20.322 1.00 48.19 C ATOM 869 CG ASN A 121 -23.010 -32.720 19.026 1.00 54.14 C ATOM 870 OD1 ASN A 121 -22.340 -32.827 18.000 1.00 53.18 O ATOM 871 ND2 ASN A 121 -24.299 -33.036 19.074 1.00 48.27 N ATOM 872 N GLU A 122 -19.626 -34.006 20.927 1.00 59.16 N ATOM 873 CA GLU A 122 -18.518 -34.776 20.359 1.00 64.73 C ATOM 874 C GLU A 122 -18.709 -36.291 20.504 1.00 72.10 C ATOM 875 O GLU A 122 -18.238 -37.059 19.666 1.00 75.77 O ATOM 876 CB GLU A 122 -17.191 -34.362 20.997 1.00 64.08 C ATOM 877 CG GLU A 122 -16.775 -32.933 20.682 1.00 68.86 C ATOM 878 CD GLU A 122 -15.399 -32.591 21.219 1.00 74.42 C ATOM 879 OE1 GLU A 122 -14.654 -33.522 21.588 1.00 79.21 O ATOM 880 OE2 GLU A 122 -15.064 -31.389 21.273 1.00 83.46 O ATOM 881 N THR A 123 -19.402 -36.718 21.558 1.00 66.47 N ATOM 882 CA THR A 123 -19.666 -38.142 21.766 1.00 56.18 C ATOM 883 C THR A 123 -21.153 -38.441 21.979 1.00 58.36 C ATOM 884 O THR A 123 -21.509 -39.461 22.574 1.00 64.99 O ATOM 885 CB THR A 123 -18.879 -38.701 22.979 1.00 70.90 C ATOM 886 OG1 THR A 123 -19.328 -38.061 24.180 1.00 63.55 O ATOM 887 CG2 THR A 123 -17.377 -38.474 22.811 1.00 72.03 C ATOM 888 N ALA A 124 -22.020 -37.556 21.500 1.00 56.76 N ATOM 889 CA ALA A 124 -23.457 -37.751 21.659 1.00 62.08 C ATOM 890 C ALA A 124 -23.998 -38.722 20.614 1.00 64.41 C ATOM 891 O ALA A 124 -23.280 -39.133 19.701 1.00 59.47 O ATOM 892 CB ALA A 124 -24.186 -36.420 21.576 1.00 51.82 C ATOM 893 N GLN A 125 -25.265 -39.093 20.756 1.00 58.65 N ATOM 894 CA GLN A 125 -25.908 -39.982 19.797 1.00 66.81 C ATOM 895 C GLN A 125 -26.154 -39.255 18.482 1.00 67.52 C ATOM 896 O GLN A 125 -25.851 -39.771 17.407 1.00 63.45 O ATOM 897 CB GLN A 125 -27.224 -40.518 20.354 1.00 81.41 C ATOM 898 CG GLN A 125 -27.981 -41.411 19.387 1.00 98.58 C ATOM 899 CD GLN A 125 -29.370 -41.751 19.882 1.00117.01 C ATOM 900 OE1 GLN A 125 -29.812 -41.252 20.917 1.00122.68 O ATOM 901 NE2 GLN A 125 -30.070 -42.604 19.142 1.00120.52 N ATOM 902 N HIS A 126 -26.709 -38.051 18.579 1.00 55.83 N ATOM 903 CA HIS A 126 -26.948 -37.216 17.410 1.00 51.68 C ATOM 904 C HIS A 126 -25.742 -36.327 17.136 1.00 51.06 C ATOM 905 O HIS A 126 -25.697 -35.178 17.572 1.00 55.81 O ATOM 906 CB HIS A 126 -28.201 -36.359 17.606 1.00 49.90 C ATOM 907 CG HIS A 126 -29.409 -37.142 18.013 1.00 59.09 C ATOM 908 ND1 HIS A 126 -29.900 -38.193 17.268 1.00 65.05 N ATOM 909 CD2 HIS A 126 -30.227 -37.027 19.086 1.00 68.33 C ATOM 910 CE1 HIS A 126 -30.967 -38.693 17.867 1.00 68.90 C ATOM 911 NE2 HIS A 126 -31.187 -38.002 18.971 1.00 70.70 N ATOM 912 N ARG A 127 -24.765 -36.868 16.417 1.00 51.72 N ATOM 913 CA ARG A 127 -23.545 -36.133 16.104 1.00 50.30 C ATOM 914 C ARG A 127 -23.804 -35.005 15.113 1.00 57.56 C ATOM 915 O ARG A 127 -24.427 -35.213 14.074 1.00 53.63 O ATOM 916 CB ARG A 127 -22.483 -37.078 15.536 1.00 58.64 C ATOM 917 CG ARG A 127 -22.108 -38.232 16.448 1.00 64.35 C ATOM 918 CD ARG A 127 -21.254 -37.771 17.617 1.00 63.02 C ATOM 919 NE ARG A 127 -20.731 -38.907 18.370 1.00 69.23 N ATOM 920 CZ ARG A 127 -19.552 -39.474 18.141 1.00 71.22 C ATOM 921 NH1 ARG A 127 -18.763 -39.005 17.184 1.00 68.69 N ATOM 922 NH2 ARG A 127 -19.158 -40.508 18.874 1.00 73.35 N ATOM 923 N CYS A 128 -23.325 -33.812 15.442 1.00 52.71 N ATOM 924 CA CYS A 128 -23.375 -32.690 14.515 1.00 53.51 C ATOM 925 C CYS A 128 -22.111 -32.689 13.661 1.00 53.60 C ATOM 926 O CYS A 128 -21.123 -32.039 14.003 1.00 46.72 O ATOM 927 CB CYS A 128 -23.517 -31.368 15.269 1.00 53.35 C ATOM 928 SG CYS A 128 -23.693 -29.913 14.211 1.00 57.01 S ATOM 929 N VAL A 129 -22.142 -33.429 12.558 1.00 56.86 N ATOM 930 CA VAL A 129 -20.961 -33.588 11.715 1.00 56.16 C ATOM 931 C VAL A 129 -20.739 -32.375 10.820 1.00 54.47 C ATOM 932 O VAL A 129 -19.729 -32.285 10.123 1.00 57.01 O ATOM 933 CB VAL A 129 -21.059 -34.850 10.835 1.00 56.70 C ATOM 934 CG1 VAL A 129 -21.204 -36.089 11.704 1.00 52.15 C ATOM 935 CG2 VAL A 129 -22.222 -34.731 9.861 1.00 48.54 C ATOM 936 N GLY A 130 -21.687 -31.444 10.844 1.00 54.06 N ATOM 937 CA GLY A 130 -21.581 -30.236 10.051 1.00 56.08 C ATOM 938 C GLY A 130 -22.569 -29.177 10.494 1.00 53.00 C ATOM 939 O GLY A 130 -23.657 -29.487 10.973 1.00 53.39 O ATOM 940 N LEU A 131 -22.182 -27.918 10.341 1.00 49.16 N ATOM 941 CA LEU A 131 -23.065 -26.808 10.660 1.00 48.47 C ATOM 942 C LEU A 131 -22.996 -25.775 9.543 1.00 49.08 C ATOM 943 O LEU A 131 -21.943 -25.191 9.290 1.00 47.60 O ATOM 944 CB LEU A 131 -22.688 -26.184 12.005 1.00 46.28 C ATOM 945 CG LEU A 131 -23.735 -25.346 12.749 1.00 62.27 C ATOM 946 CD1 LEU A 131 -23.336 -25.196 14.208 1.00 61.73 C ATOM 947 CD2 LEU A 131 -23.929 -23.977 12.117 1.00 61.78 C ATOM 948 N CYS A 132 -24.125 -25.550 8.880 1.00 47.88 N ATOM 949 CA CYS A 132 -24.172 -24.616 7.763 1.00 49.72 C ATOM 950 C CYS A 132 -24.953 -23.357 8.114 1.00 43.77 C ATOM 951 O CYS A 132 -26.056 -23.426 8.653 1.00 51.76 O ATOM 952 CB CYS A 132 -24.787 -25.281 6.531 1.00 56.96 C ATOM 953 SG CYS A 132 -24.976 -24.161 5.126 1.00 55.89 S ATOM 954 N ILE A 133 -24.372 -22.205 7.798 1.00 45.81 N ATOM 955 CA ILE A 133 -25.029 -20.931 8.042 1.00 48.54 C ATOM 956 C ILE A 133 -25.248 -20.165 6.743 1.00 50.95 C ATOM 957 O ILE A 133 -24.315 -19.972 5.964 1.00 53.18 O ATOM 958 CB ILE A 133 -24.212 -20.060 9.013 1.00 50.15 C ATOM 959 CG1 ILE A 133 -24.206 -20.688 10.408 1.00 60.84 C ATOM 960 CG2 ILE A 133 -24.773 -18.649 9.066 1.00 46.70 C ATOM 961 CD1 ILE A 133 -23.530 -19.834 11.459 1.00 62.96 C ATOM 962 N GLU A 134 -26.487 -19.744 6.508 1.00 50.90 N ATOM 963 CA GLU A 134 -26.784 -18.840 5.405 1.00 56.96 C ATOM 964 C GLU A 134 -26.457 -17.415 5.815 1.00 54.60 C ATOM 965 O GLU A 134 -26.824 -16.979 6.905 1.00 58.11 O ATOM 966 CB GLU A 134 -28.252 -18.933 4.990 1.00 52.86 C ATOM 967 CG GLU A 134 -28.665 -20.264 4.392 1.00 72.95 C ATOM 968 CD GLU A 134 -30.112 -20.262 3.934 1.00 89.60 C ATOM 969 OE1 GLU A 134 -30.832 -19.288 4.242 1.00 88.00 O ATOM 970 OE2 GLU A 134 -30.530 -21.230 3.265 1.00 95.34 O ATOM 971 N THR A 135 -25.766 -16.689 4.946 1.00 53.53 N ATOM 972 CA THR A 135 -25.480 -15.287 5.213 1.00 59.77 C ATOM 973 C THR A 135 -25.374 -14.496 3.917 1.00 60.30 C ATOM 974 O THR A 135 -25.166 -15.063 2.843 1.00 61.62 O ATOM 975 CB THR A 135 -24.181 -15.113 6.023 1.00 61.09 C ATOM 976 OG1 THR A 135 -24.079 -13.758 6.480 1.00 67.02 O ATOM 977 CG2 THR A 135 -22.964 -15.454 5.176 1.00 53.64 C ATOM 978 N ARG A 136 -25.534 -13.183 4.027 1.00 62.94 N ATOM 979 CA ARG A 136 -25.382 -12.290 2.889 1.00 63.00 C ATOM 980 C ARG A 136 -23.903 -11.976 2.674 1.00 67.16 C ATOM 981 O ARG A 136 -23.125 -11.967 3.628 1.00 66.12 O ATOM 982 CB ARG A 136 -26.187 -11.005 3.108 1.00 62.87 C ATOM 983 CG ARG A 136 -27.675 -11.236 3.335 1.00 59.25 C ATOM 984 CD ARG A 136 -28.417 -9.922 3.528 1.00 64.78 C ATOM 985 NE ARG A 136 -29.844 -10.123 3.761 1.00 65.66 N ATOM 986 CZ ARG A 136 -30.721 -9.137 3.928 1.00 65.78 C ATOM 987 NH1 ARG A 136 -30.319 -7.874 3.887 1.00 63.71 N ATOM 988 NH2 ARG A 136 -32.001 -9.414 4.136 1.00 68.10 N ATOM 989 N PRO A 137 -23.506 -11.737 1.413 1.00 64.41 N ATOM 990 CA PRO A 137 -22.115 -11.424 1.059 1.00 59.54 C ATOM 991 C PRO A 137 -21.536 -10.236 1.827 1.00 66.24 C ATOM 992 O PRO A 137 -20.348 -10.242 2.154 1.00 68.48 O ATOM 993 CB PRO A 137 -22.204 -11.105 -0.435 1.00 61.09 C ATOM 994 CG PRO A 137 -23.372 -11.891 -0.908 1.00 60.33 C ATOM 995 CD PRO A 137 -24.362 -11.858 0.219 1.00 62.67 C ATOM 996 N ASP A 138 -22.361 -9.232 2.108 1.00 66.80 N ATOM 997 CA ASP A 138 -21.896 -8.044 2.818 1.00 76.92 C ATOM 998 C ASP A 138 -21.949 -8.232 4.335 1.00 76.70 C ATOM 999 O ASP A 138 -21.470 -7.385 5.090 1.00 84.40 O ATOM 1000 CB ASP A 138 -22.716 -6.818 2.403 1.00 83.91 C ATOM 1001 CG ASP A 138 -24.206 -7.022 2.583 1.00 94.03 C ATOM 1002 OD1 ASP A 138 -24.661 -8.183 2.525 1.00 85.35 O ATOM 1003 OD2 ASP A 138 -24.925 -6.019 2.777 1.00107.22 O ATOM 1004 N ILE A 139 -22.531 -9.343 4.775 1.00 70.77 N ATOM 1005 CA ILE A 139 -22.532 -9.699 6.189 1.00 73.27 C ATOM 1006 C ILE A 139 -21.699 -10.962 6.390 1.00 71.17 C ATOM 1007 O ILE A 139 -22.212 -12.004 6.801 1.00 72.30 O ATOM 1008 CB ILE A 139 -23.960 -9.928 6.726 1.00 71.77 C ATOM 1009 CG1 ILE A 139 -24.923 -8.888 6.153 1.00 80.88 C ATOM 1010 CG2 ILE A 139 -23.978 -9.890 8.250 1.00 68.40 C ATOM 1011 CD1 ILE A 139 -26.350 -9.058 6.627 1.00 82.31 C ATOM 1012 N CYS A 140 -20.408 -10.864 6.088 1.00 71.47 N ATOM 1013 CA CYS A 140 -19.523 -12.018 6.154 1.00 65.85 C ATOM 1014 C CYS A 140 -18.069 -11.578 6.286 1.00 66.16 C ATOM 1015 O CYS A 140 -17.226 -11.929 5.462 1.00 62.63 O ATOM 1016 CB CYS A 140 -19.706 -12.897 4.914 1.00 65.83 C ATOM 1017 SG CYS A 140 -19.019 -14.564 5.043 1.00 68.95 S ATOM 1018 N GLY A 141 -17.785 -10.802 7.328 1.00 68.33 N ATOM 1019 CA GLY A 141 -16.442 -10.308 7.576 1.00 67.32 C ATOM 1020 C GLY A 141 -15.674 -11.182 8.548 1.00 62.62 C ATOM 1021 O GLY A 141 -16.133 -12.264 8.913 1.00 59.53 O ATOM 1022 N LYS A 142 -14.507 -10.707 8.973 1.00 65.99 N ATOM 1023 CA LYS A 142 -13.632 -11.474 9.856 1.00 70.43 C ATOM 1024 C LYS A 142 -14.287 -11.795 11.201 1.00 73.46 C ATOM 1025 O LYS A 142 -14.137 -12.902 11.723 1.00 73.30 O ATOM 1026 CB LYS A 142 -12.317 -10.721 10.081 1.00 70.45 C ATOM 1027 CG LYS A 142 -11.368 -11.407 11.050 1.00 78.56 C ATOM 1028 CD LYS A 142 -10.022 -10.703 11.107 1.00 79.90 C ATOM 1029 CE LYS A 142 -9.241 -10.900 9.819 0.00 76.06 C ATOM 1030 NZ LYS A 142 -8.906 -12.333 9.588 0.00 73.07 N ATOM 1031 N ALA A 143 -15.013 -10.827 11.753 1.00 73.40 N ATOM 1032 CA ALA A 143 -15.687 -11.009 13.035 1.00 76.91 C ATOM 1033 C ALA A 143 -16.790 -12.064 12.943 1.00 75.49 C ATOM 1034 O ALA A 143 -16.862 -12.982 13.771 1.00 74.60 O ATOM 1035 CB ALA A 143 -16.259 -9.687 13.522 1.00 78.81 C ATOM 1036 N GLU A 144 -17.647 -11.922 11.933 1.00 69.11 N ATOM 1037 CA GLU A 144 -18.722 -12.877 11.689 1.00 63.02 C ATOM 1038 C GLU A 144 -18.160 -14.281 11.528 1.00 64.33 C ATOM 1039 O GLU A 144 -18.685 -15.241 12.096 1.00 67.61 O ATOM 1040 CB GLU A 144 -19.526 -12.493 10.442 1.00 64.43 C ATOM 1041 CG GLU A 144 -20.416 -11.268 10.601 1.00 63.89 C ATOM 1042 CD GLU A 144 -19.652 -9.965 10.482 1.00 75.91 C ATOM 1043 OE1 GLU A 144 -18.467 -10.002 10.091 1.00 81.55 O ATOM 1044 OE2 GLU A 144 -20.239 -8.903 10.779 1.00 76.10 O ATOM 1045 N ILE A 145 -17.083 -14.389 10.758 1.00 62.67 N ATOM 1046 CA ILE A 145 -16.445 -15.675 10.516 1.00 67.79 C ATOM 1047 C ILE A 145 -15.887 -16.263 11.809 1.00 63.27 C ATOM 1048 O ILE A 145 -16.058 -17.450 12.070 1.00 60.74 O ATOM 1049 CB ILE A 145 -15.325 -15.557 9.464 1.00 71.93 C ATOM 1050 CG1 ILE A 145 -15.934 -15.324 8.081 1.00 70.11 C ATOM 1051 CG2 ILE A 145 -14.470 -16.812 9.444 1.00 68.98 C ATOM 1052 CD1 ILE A 145 -14.919 -15.241 6.972 1.00 69.50 C ATOM 1053 N GLN A 146 -15.238 -15.435 12.623 1.00 63.60 N ATOM 1054 CA GLN A 146 -14.721 -15.900 13.908 1.00 63.56 C ATOM 1055 C GLN A 146 -15.846 -16.422 14.800 1.00 64.06 C ATOM 1056 O GLN A 146 -15.706 -17.469 15.449 1.00 71.55 O ATOM 1057 CB GLN A 146 -13.951 -14.784 14.616 1.00 73.15 C ATOM 1058 CG GLN A 146 -12.555 -14.557 14.056 1.00 88.95 C ATOM 1059 CD GLN A 146 -11.815 -13.432 14.754 1.00104.38 C ATOM 1060 OE1 GLN A 146 -12.410 -12.426 15.140 1.00112.26 O ATOM 1061 NE2 GLN A 146 -10.508 -13.600 14.922 1.00106.91 N ATOM 1062 N ARG A 147 -16.967 -15.704 14.821 1.00 63.77 N ATOM 1063 CA ARG A 147 -18.132 -16.171 15.567 1.00 62.54 C ATOM 1064 C ARG A 147 -18.621 -17.511 15.027 1.00 62.15 C ATOM 1065 O ARG A 147 -18.993 -18.398 15.798 1.00 65.17 O ATOM 1066 CB ARG A 147 -19.264 -15.144 15.522 1.00 66.48 C ATOM 1067 CG ARG A 147 -19.050 -13.954 16.437 1.00 79.79 C ATOM 1068 CD ARG A 147 -20.354 -13.233 16.723 1.00 79.85 C ATOM 1069 NE ARG A 147 -20.997 -12.752 15.505 1.00 72.76 N ATOM 1070 CZ ARG A 147 -20.718 -11.590 14.925 1.00 79.15 C ATOM 1071 NH1 ARG A 147 -19.799 -10.789 15.447 1.00 77.29 N ATOM 1072 NH2 ARG A 147 -21.355 -11.229 13.819 1.00 85.18 N HETATM 1073 N MSE A 148 -18.609 -17.662 13.705 1.00 56.76 N HETATM 1074 CA MSE A 148 -19.027 -18.918 13.089 1.00 53.20 C HETATM 1075 C MSE A 148 -18.102 -20.067 13.485 1.00 44.83 C HETATM 1076 O MSE A 148 -18.555 -21.195 13.679 1.00 53.05 O HETATM 1077 CB MSE A 148 -19.084 -18.780 11.567 1.00 56.55 C HETATM 1078 CG MSE A 148 -20.217 -17.892 11.087 1.00 59.73 C HETATM 1079 SE MSE A 148 -20.597 -18.083 9.188 1.00 71.20 Se HETATM 1080 CE MSE A 148 -18.945 -17.366 8.458 1.00 47.93 C ATOM 1081 N ILE A 149 -16.810 -19.775 13.609 1.00 48.66 N ATOM 1082 CA ILE A 149 -15.853 -20.750 14.118 1.00 59.53 C ATOM 1083 C ILE A 149 -16.231 -21.114 15.548 1.00 65.72 C ATOM 1084 O ILE A 149 -16.179 -22.282 15.935 1.00 67.97 O ATOM 1085 CB ILE A 149 -14.405 -20.222 14.093 1.00 64.82 C ATOM 1086 CG1 ILE A 149 -14.030 -19.721 12.699 1.00 73.40 C ATOM 1087 CG2 ILE A 149 -13.433 -21.304 14.548 1.00 60.75 C ATOM 1088 CD1 ILE A 149 -14.116 -20.774 11.631 1.00 72.85 C ATOM 1089 N ASP A 150 -16.621 -20.109 16.329 1.00 62.19 N ATOM 1090 CA ASP A 150 -17.069 -20.353 17.699 1.00 66.87 C ATOM 1091 C ASP A 150 -18.311 -21.239 17.744 1.00 66.75 C ATOM 1092 O ASP A 150 -18.523 -21.976 18.707 1.00 62.39 O ATOM 1093 CB ASP A 150 -17.351 -19.033 18.421 1.00 61.87 C ATOM 1094 CG ASP A 150 -16.088 -18.339 18.881 1.00 74.94 C ATOM 1095 OD1 ASP A 150 -15.081 -19.038 19.122 1.00 84.47 O ATOM 1096 OD2 ASP A 150 -16.102 -17.097 19.008 1.00 87.95 O ATOM 1097 N PHE A 151 -19.129 -21.163 16.698 1.00 53.65 N ATOM 1098 CA PHE A 151 -20.364 -21.941 16.634 1.00 53.97 C ATOM 1099 C PHE A 151 -20.101 -23.389 16.238 1.00 55.45 C ATOM 1100 O PHE A 151 -20.912 -24.276 16.508 1.00 52.70 O ATOM 1101 CB PHE A 151 -21.345 -21.307 15.645 1.00 52.92 C ATOM 1102 CG PHE A 151 -21.785 -19.924 16.029 1.00 58.56 C ATOM 1103 CD1 PHE A 151 -21.714 -19.501 17.346 1.00 59.72 C ATOM 1104 CD2 PHE A 151 -22.271 -19.046 15.073 1.00 57.19 C ATOM 1105 CE1 PHE A 151 -22.115 -18.230 17.704 1.00 58.62 C ATOM 1106 CE2 PHE A 151 -22.676 -17.770 15.425 1.00 62.28 C ATOM 1107 CZ PHE A 151 -22.597 -17.363 16.744 1.00 58.64 C ATOM 1108 N GLY A 152 -18.964 -23.622 15.592 1.00 58.75 N ATOM 1109 CA GLY A 152 -18.657 -24.929 15.046 1.00 54.82 C ATOM 1110 C GLY A 152 -19.145 -25.043 13.612 1.00 54.74 C ATOM 1111 O GLY A 152 -19.559 -26.114 13.168 1.00 51.25 O ATOM 1112 N THR A 153 -19.100 -23.927 12.891 1.00 53.16 N ATOM 1113 CA THR A 153 -19.545 -23.879 11.501 1.00 49.32 C ATOM 1114 C THR A 153 -18.552 -24.581 10.574 1.00 50.27 C ATOM 1115 O THR A 153 -17.339 -24.473 10.754 1.00 58.69 O ATOM 1116 CB THR A 153 -19.740 -22.422 11.028 1.00 55.51 C ATOM 1117 OG1 THR A 153 -20.577 -21.723 11.958 1.00 51.36 O ATOM 1118 CG2 THR A 153 -20.373 -22.375 9.644 1.00 54.94 C ATOM 1119 N THR A 154 -19.072 -25.300 9.584 1.00 54.91 N ATOM 1120 CA THR A 154 -18.230 -26.011 8.630 1.00 56.40 C ATOM 1121 C THR A 154 -18.516 -25.588 7.192 1.00 57.96 C ATOM 1122 O THR A 154 -17.699 -25.805 6.298 1.00 58.89 O ATOM 1123 CB THR A 154 -18.422 -27.533 8.740 1.00 55.06 C ATOM 1124 OG1 THR A 154 -19.781 -27.866 8.431 1.00 54.32 O ATOM 1125 CG2 THR A 154 -18.095 -28.011 10.144 1.00 58.85 C ATOM 1126 N ARG A 155 -19.680 -24.986 6.974 1.00 54.21 N ATOM 1127 CA ARG A 155 -20.112 -24.627 5.629 1.00 59.62 C ATOM 1128 C ARG A 155 -20.893 -23.318 5.627 1.00 57.74 C ATOM 1129 O ARG A 155 -21.638 -23.030 6.562 1.00 55.06 O ATOM 1130 CB ARG A 155 -20.959 -25.755 5.031 1.00 56.49 C ATOM 1131 CG ARG A 155 -21.348 -25.550 3.577 1.00 60.10 C ATOM 1132 CD ARG A 155 -21.866 -26.839 2.957 1.00 63.58 C ATOM 1133 NE ARG A 155 -23.096 -27.314 3.587 1.00 49.07 N ATOM 1134 CZ ARG A 155 -24.316 -26.975 3.182 1.00 59.23 C ATOM 1135 NH1 ARG A 155 -24.469 -26.152 2.152 1.00 59.84 N ATOM 1136 NH2 ARG A 155 -25.383 -27.453 3.807 1.00 55.57 N ATOM 1137 N VAL A 156 -20.711 -22.522 4.578 1.00 52.16 N ATOM 1138 CA VAL A 156 -21.436 -21.265 4.438 1.00 47.87 C ATOM 1139 C VAL A 156 -22.115 -21.165 3.074 1.00 56.70 C ATOM 1140 O VAL A 156 -21.500 -21.430 2.040 1.00 58.37 O ATOM 1141 CB VAL A 156 -20.503 -20.053 4.636 1.00 55.13 C ATOM 1142 CG1 VAL A 156 -21.222 -18.758 4.287 1.00 53.20 C ATOM 1143 CG2 VAL A 156 -19.985 -20.009 6.067 1.00 59.41 C ATOM 1144 N GLU A 157 -23.394 -20.800 3.084 1.00 53.36 N ATOM 1145 CA GLU A 157 -24.122 -20.513 1.855 1.00 60.12 C ATOM 1146 C GLU A 157 -24.271 -19.005 1.677 1.00 57.30 C ATOM 1147 O GLU A 157 -25.072 -18.373 2.364 1.00 53.03 O ATOM 1148 CB GLU A 157 -25.501 -21.180 1.866 1.00 60.54 C ATOM 1149 CG GLU A 157 -25.468 -22.701 1.805 1.00 69.44 C ATOM 1150 CD GLU A 157 -26.853 -23.318 1.694 1.00 83.94 C ATOM 1151 OE1 GLU A 157 -27.847 -22.562 1.678 1.00 80.04 O ATOM 1152 OE2 GLU A 157 -26.948 -24.562 1.620 1.00 89.52 O """ def test_1(): pdb_inp = iotbx.pdb.input(source_info=None, lines = pdb_str) model = mmtbx.model.manager(model_input = pdb_inp, log = null_out()) model.process(make_restraints=True) model.get_restraints_manager() for cp in [True, False]: for fc in [True, False]: if not cp and fc: # incompatible parameters continue stats = mmtbx.model.statistics.geometry( model=model, condensed_probe=cp, fast_clash=fc) out = StringIO() stats.show(log=out) val = out.getvalue() # print (val) assert not show_diff(val, """ GEOMETRY RESTRAINTS LIBRARY: GEOSTD + MONOMER LIBRARY + CDL V1.2 DEVIATIONS FROM IDEAL VALUES - RMSD. RMSZ FOR BONDS AND ANGLES. BOND : 0.004 0.020 1174 Z= 0.292 ANGLE : 0.908 4.674 1594 Z= 0.671 CHIRALITY : 0.038 0.125 186 PLANARITY : 0.003 0.018 205 DIHEDRAL : 11.055 85.166 440 MIN NONBONDED DISTANCE : 2.457 MOLPROBITY STATISTICS. ALL-ATOM CLASHSCORE : 3.50 RAMACHANDRAN PLOT: OUTLIERS : 0.00 % ALLOWED : 2.68 % FAVORED : 97.32 % ROTAMER OUTLIERS : 2.36 % CBETA DEVIATIONS : 0.00 % PEPTIDE PLANE: CIS-PROLINE : 0.00 % CIS-GENERAL : 0.00 % TWISTED PROLINE : 0.00 % TWISTED GENERAL : 0.00 % RAMA-Z (RAMACHANDRAN PLOT Z-SCORE): INTERPRETATION: BAD |RAMA-Z| > 3; SUSPICIOUS 2 < |RAMA-Z| < 3; GOOD |RAMA-Z| < 2. SCORES FOR WHOLE/HELIX/SHEET/LOOP ARE SCALED INDEPENDENTLY; THEREFORE, THE VALUES ARE NOT RELATED IN A SIMPLE MANNER. WHOLE: -0.62 (0.62), RESIDUES: 149 HELIX: 0.29 (0.58), RESIDUES: 67 SHEET: -1.83 (0.89), RESIDUES: 20 LOOP : -0.50 (0.74), RESIDUES: 62 """) if __name__ == '__main__': test_1() print ('OK')