from __future__ import absolute_import, division, print_function import iotbx.pdb import time from scitbx.array_family import flex import boost_adaptbx.boost.python as bp asu_map_ext = bp.import_ext("cctbx_asymmetric_map_ext") from libtbx.test_utils import approx_equal from libtbx import group_args from mmtbx.bulk_solvent import mosaic pdb_str = """ REMARK iotbx.pdb.box_around_molecule --buffer-layer=2 "l.pdb" REMARK Date 2020-04-16 Time 11:24:48 PDT -0700 (1587061488.33 s) CRYST1 36.359 37.628 51.937 90.00 90.00 90.00 P 1 SCALE1 0.027504 0.000000 0.000000 0.00000 SCALE2 0.000000 0.026576 0.000000 0.00000 SCALE3 0.000000 0.000000 0.019254 0.00000 ATOM 1 N LYS 1 6.885 22.776 20.969 1.00 7.59 N ATOM 2 CA LYS 1 7.314 22.228 19.673 1.00 7.59 C ATOM 3 C LYS 1 7.946 20.842 19.872 1.00 7.59 C ATOM 4 O LYS 1 8.694 20.610 20.830 1.00 7.59 O ATOM 5 CB LYS 1 8.386 23.180 19.074 1.00 7.59 C ATOM 6 CG LYS 1 9.247 22.500 18.006 1.00 7.59 C ATOM 7 CD LYS 1 9.878 23.486 17.023 1.00 7.59 C ATOM 8 CE LYS 1 10.485 22.800 15.797 1.00 7.59 C ATOM 9 NZ LYS 1 11.589 23.564 15.197 1.00 7.59 N ATOM 10 N VAL 2 7.623 19.950 18.951 1.00 7.59 N ATOM 11 CA VAL 2 8.151 18.570 18.956 1.00 7.59 C ATOM 12 C VAL 2 9.125 18.388 17.774 1.00 7.59 C ATOM 13 O VAL 2 8.706 18.279 16.615 1.00 7.59 O ATOM 14 CB VAL 2 6.995 17.566 18.811 1.00 7.59 C ATOM 15 CG1 VAL 2 7.458 16.107 18.839 1.00 7.59 C ATOM 16 CG2 VAL 2 5.942 17.682 19.919 1.00 7.59 C ATOM 17 N PHE 3 10.429 18.362 18.082 1.00 7.59 N ATOM 18 CA PHE 3 11.492 18.184 17.044 1.00 7.59 C ATOM 19 C PHE 3 11.624 16.687 16.680 1.00 7.59 C ATOM 20 O PHE 3 10.965 15.828 17.278 1.00 7.59 O ATOM 21 CB PHE 3 12.838 18.723 17.535 1.00 7.59 C ATOM 22 CG PHE 3 12.867 20.253 17.666 1.00 7.59 C ATOM 23 CD1 PHE 3 12.621 20.839 18.908 1.00 7.59 C ATOM 24 CD2 PHE 3 13.139 21.064 16.550 1.00 7.59 C ATOM 25 CE1 PHE 3 12.649 22.227 19.047 1.00 7.59 C ATOM 26 CE2 PHE 3 13.170 22.456 16.691 1.00 7.59 C ATOM 27 CZ PHE 3 12.926 23.037 17.939 1.00 7.59 C ATOM 28 N GLY 4 12.501 16.403 15.705 1.00 7.59 N ATOM 29 CA GLY 4 12.668 15.030 15.136 1.00 7.59 C ATOM 30 C GLY 4 13.921 14.283 15.641 1.00 7.59 C ATOM 31 O GLY 4 13.936 13.660 16.698 1.00 7.59 O ATOM 32 N ARG 5 14.968 14.310 14.852 1.00 7.59 N ATOM 33 CA ARG 5 16.228 13.647 15.220 1.00 7.59 C ATOM 34 C ARG 5 17.276 14.116 14.269 1.00 7.59 C ATOM 35 O ARG 5 18.312 13.477 14.083 1.00 7.59 O ATOM 36 CB ARG 5 16.088 12.122 15.136 1.00 7.59 C ATOM 37 CG ARG 5 16.244 11.569 13.713 1.00 7.59 C ATOM 38 CD ARG 5 17.201 10.369 13.616 1.00 7.59 C ATOM 39 NE ARG 5 18.497 10.606 14.272 1.00 7.59 N ATOM 40 CZ ARG 5 19.669 10.101 13.843 1.00 7.59 C ATOM 41 NH1 ARG 5 19.735 9.327 12.752 1.00 7.59 N ATOM 42 NH2 ARG 5 20.846 10.315 14.452 1.00 7.59 N ATOM 43 N CYS 6 16.951 15.226 13.708 1.00 7.59 N ATOM 44 CA CYS 6 17.784 15.830 12.724 1.00 7.59 C ATOM 45 C CYS 6 17.604 17.328 12.820 1.00 7.59 C ATOM 46 O CYS 6 18.550 18.085 12.570 1.00 7.59 O ATOM 47 CB CYS 6 17.387 15.237 11.381 1.00 7.59 C ATOM 48 SG CYS 6 16.811 13.463 11.529 1.00 7.59 S ATOM 49 N GLU 7 16.380 17.698 13.181 1.00 7.59 N ATOM 50 CA GLU 7 16.025 19.104 13.422 1.00 7.59 C ATOM 51 C GLU 7 16.788 19.566 14.650 1.00 7.59 C ATOM 52 O GLU 7 17.483 20.605 14.594 1.00 7.59 O ATOM 53 CB GLU 7 14.535 19.272 13.776 1.00 7.59 C ATOM 54 CG GLU 7 13.544 18.630 12.807 1.00 7.59 C ATOM 55 CD GLU 7 12.088 18.818 13.269 1.00 7.59 C ATOM 56 OE1 GLU 7 11.834 19.462 14.361 1.00 7.59 O ATOM 57 OE2 GLU 7 11.117 18.334 12.571 1.00 7.59 O ATOM 58 N LEU 8 16.572 18.709 15.657 1.00 7.59 N ATOM 59 CA LEU 8 17.145 18.779 17.024 1.00 7.59 C ATOM 60 C LEU 8 18.668 18.726 16.953 1.00 7.59 C ATOM 61 O LEU 8 19.368 19.479 17.644 1.00 7.59 O ATOM 62 CB LEU 8 16.705 17.554 17.868 1.00 7.59 C ATOM 63 CG LEU 8 15.223 17.552 18.290 1.00 7.59 C ATOM 64 CD1 LEU 8 14.857 16.367 19.199 1.00 7.59 C ATOM 65 CD2 LEU 8 14.811 18.800 19.073 1.00 7.59 C ATOM 66 N ALA 9 19.135 17.819 16.116 1.00 7.59 N ATOM 67 CA ALA 9 20.567 17.631 15.880 1.00 7.59 C ATOM 68 C ALA 9 21.162 18.944 15.369 1.00 7.59 C ATOM 69 O ALA 9 22.210 19.398 15.847 1.00 7.59 O ATOM 70 CB ALA 9 20.789 16.537 14.833 1.00 7.59 C ATOM 71 N ALA 10 20.449 19.510 14.415 1.00 7.59 N ATOM 72 CA ALA 10 20.834 20.769 13.762 1.00 7.59 C ATOM 73 C ALA 10 20.856 21.924 14.768 1.00 7.59 C ATOM 74 O ALA 10 21.863 22.632 14.907 1.00 7.59 O ATOM 75 CB ALA 10 19.834 21.113 12.657 1.00 7.59 C ATOM 76 N ALA 11 19.737 22.077 15.445 1.00 7.59 N ATOM 77 CA ALA 11 19.533 23.156 16.424 1.00 7.59 C ATOM 78 C ALA 11 20.550 23.089 17.577 1.00 7.59 C ATOM 79 O ALA 11 21.064 24.117 18.037 1.00 7.59 O ATOM 80 CB ALA 11 18.128 23.068 17.022 1.00 7.59 C ATOM 81 N MET 12 20.843 21.881 18.046 1.00 7.59 N ATOM 82 CA MET 12 21.769 21.707 19.192 1.00 7.59 C ATOM 83 C MET 12 23.241 21.570 18.791 1.00 7.59 C ATOM 84 O MET 12 24.050 21.008 19.535 1.00 7.59 O ATOM 85 CB MET 12 21.510 20.433 19.987 1.00 7.59 C ATOM 86 CG MET 12 20.040 20.153 20.255 1.00 7.59 C ATOM 87 SD MET 12 19.771 19.276 21.782 1.00 7.59 S ATOM 88 CE MET 12 20.267 20.295 23.154 1.00 7.59 C ATOM 89 N LYS 13 23.599 22.042 17.628 1.00 7.59 N ATOM 90 CA LYS 13 25.018 22.041 17.228 1.00 7.59 C ATOM 91 C LYS 13 25.402 23.470 16.924 1.00 7.59 C ATOM 92 O LYS 13 26.528 23.899 17.216 1.00 7.59 O ATOM 93 CB LYS 13 25.279 21.185 15.985 1.00 7.59 C ATOM 94 CG LYS 13 26.738 21.303 15.511 1.00 7.59 C ATOM 95 CD LYS 13 27.030 20.558 14.205 1.00 7.59 C ATOM 96 CE LYS 13 28.459 20.786 13.693 1.00 7.59 C ATOM 97 NZ LYS 13 28.754 20.042 12.460 1.00 7.59 N ATOM 98 N ARG 14 24.409 24.112 16.362 1.00 7.59 N ATOM 99 CA ARG 14 24.453 25.507 15.943 1.00 7.59 C ATOM 100 C ARG 14 24.579 26.423 17.163 1.00 7.59 C ATOM 101 O ARG 14 25.252 27.462 17.114 1.00 7.59 O ATOM 102 CB ARG 14 23.161 25.834 15.192 1.00 7.59 C ATOM 103 CG ARG 14 23.090 27.276 14.694 1.00 7.59 C ATOM 104 CD ARG 14 21.790 27.573 13.941 1.00 7.59 C ATOM 105 NE ARG 14 21.699 28.962 13.471 1.00 7.59 N ATOM 106 CZ ARG 14 21.986 30.030 14.228 1.00 7.59 C ATOM 107 NH1 ARG 14 22.389 29.887 15.498 1.00 7.59 N ATOM 108 NH2 ARG 14 21.900 31.297 13.800 1.00 7.59 N ATOM 109 N HIS 15 23.925 26.009 18.236 1.00 7.59 N ATOM 110 CA HIS 15 23.902 26.773 19.497 1.00 7.59 C ATOM 111 C HIS 15 25.091 26.402 20.384 1.00 7.59 C ATOM 112 O HIS 15 24.947 26.239 21.606 1.00 7.59 O ATOM 113 CB HIS 15 22.606 26.497 20.250 1.00 7.59 C ATOM 114 CG HIS 15 21.375 26.945 19.465 1.00 7.59 C ATOM 115 ND1 HIS 15 20.689 26.076 18.625 1.00 7.59 N ATOM 116 CD2 HIS 15 20.732 28.138 19.392 1.00 7.59 C ATOM 117 CE1 HIS 15 19.684 26.740 18.085 1.00 7.59 C ATOM 118 NE2 HIS 15 19.695 27.971 18.532 1.00 7.59 N ATOM 119 N GLY 16 26.224 26.288 19.722 1.00 7.59 N ATOM 120 CA GLY 16 27.515 25.976 20.356 1.00 7.59 C ATOM 121 C GLY 16 27.351 24.947 21.474 1.00 7.59 C ATOM 122 O GLY 16 27.322 25.300 22.665 1.00 7.59 O ATOM 123 N LEU 17 27.265 23.710 21.041 1.00 7.59 N ATOM 124 CA LEU 17 27.120 22.558 21.931 1.00 7.59 C ATOM 125 C LEU 17 28.061 21.426 21.513 1.00 7.59 C ATOM 126 O LEU 17 28.844 20.916 22.326 1.00 7.59 O ATOM 127 CB LEU 17 25.710 21.960 21.825 1.00 7.59 C ATOM 128 CG LEU 17 24.719 22.460 22.883 1.00 7.59 C ATOM 129 CD1 LEU 17 23.432 21.625 22.930 1.00 7.59 C ATOM 130 CD2 LEU 17 25.276 22.433 24.305 1.00 7.59 C ATOM 131 N ASP 18 27.948 21.090 20.238 1.00 7.59 N ATOM 132 CA ASP 18 28.620 19.915 19.657 1.00 7.59 C ATOM 133 C ASP 18 30.052 19.676 20.134 1.00 7.59 C ATOM 134 O ASP 18 30.978 20.434 19.781 1.00 7.59 O ATOM 135 CB ASP 18 28.709 19.928 18.148 1.00 7.59 C ATOM 136 CG ASP 18 29.092 18.527 17.681 1.00 7.59 C ATOM 137 OD1 ASP 18 29.745 17.749 18.487 1.00 7.59 O ATOM 138 OD2 ASP 18 28.761 18.116 16.513 1.00 7.59 O ATOM 139 N ASN 19 30.098 18.577 20.881 1.00 7.59 N ATOM 140 CA ASN 19 31.297 18.002 21.508 1.00 7.59 C ATOM 141 C ASN 19 31.640 18.793 22.759 1.00 7.59 C ATOM 142 O ASN 19 32.793 18.795 23.212 1.00 7.59 O ATOM 143 CB ASN 19 32.453 18.014 20.518 1.00 7.59 C ATOM 144 CG ASN 19 32.303 16.937 19.444 1.00 7.59 C ATOM 145 OD1 ASN 19 31.526 15.998 19.619 1.00 7.59 O ATOM 146 ND2 ASN 19 33.002 17.014 18.330 1.00 7.59 N ATOM 147 N TYR 20 30.598 19.414 23.259 1.00 7.59 N ATOM 148 CA TYR 20 30.660 20.291 24.426 1.00 7.59 C ATOM 149 C TYR 20 31.021 19.531 25.710 1.00 7.59 C ATOM 150 O TYR 20 30.638 18.363 25.891 1.00 7.59 O ATOM 151 CB TYR 20 29.320 20.964 24.643 1.00 7.59 C ATOM 152 CG TYR 20 29.353 21.867 25.857 1.00 7.59 C ATOM 153 CD1 TYR 20 29.745 23.199 25.718 1.00 7.59 C ATOM 154 CD2 TYR 20 29.005 21.348 27.102 1.00 7.59 C ATOM 155 CE1 TYR 20 29.786 24.026 26.840 1.00 7.59 C ATOM 156 CE2 TYR 20 29.046 22.175 28.226 1.00 7.59 C ATOM 157 CZ TYR 20 29.436 23.515 28.095 1.00 7.59 C ATOM 158 OH TYR 20 29.474 24.317 29.189 1.00 7.59 O ATOM 159 N ARG 21 31.741 20.279 26.537 1.00 7.59 N ATOM 160 CA ARG 21 32.270 19.842 27.840 1.00 7.59 C ATOM 161 C ARG 21 32.600 18.353 27.808 1.00 7.59 C ATOM 162 O ARG 21 32.448 17.641 28.814 1.00 7.59 O ATOM 163 CB ARG 21 31.274 20.136 28.965 1.00 7.59 C ATOM 164 CG ARG 21 31.894 20.941 30.124 1.00 7.59 C ATOM 165 CD ARG 21 33.402 21.194 29.957 1.00 7.59 C ATOM 166 NE ARG 21 33.952 22.148 30.944 1.00 7.59 N ATOM 167 CZ ARG 21 33.855 22.000 32.276 1.00 7.59 C ATOM 168 NH1 ARG 21 33.225 20.944 32.809 1.00 7.59 N ATOM 169 NH2 ARG 21 34.359 22.865 33.169 1.00 7.59 N ATOM 170 N GLY 22 33.041 17.933 26.636 1.00 7.59 N ATOM 171 CA GLY 22 33.508 16.564 26.419 1.00 7.59 C ATOM 172 C GLY 22 32.548 15.704 25.582 1.00 7.59 C ATOM 173 O GLY 22 32.973 14.811 24.838 1.00 7.59 O ATOM 174 N TYR 23 31.357 16.113 25.408 1.00 7.59 N ATOM 175 CA TYR 23 30.281 15.256 24.978 1.00 7.59 C ATOM 176 C TYR 23 29.693 15.575 23.645 1.00 7.59 C ATOM 177 O TYR 23 29.373 16.716 23.359 1.00 7.59 O ATOM 178 CB TYR 23 29.200 15.235 25.934 1.00 7.59 C ATOM 179 CG TYR 23 29.546 15.136 27.383 1.00 7.59 C ATOM 180 CD1 TYR 23 29.801 16.191 28.049 1.00 7.59 C ATOM 181 CD2 TYR 23 29.610 13.984 28.037 1.00 7.59 C ATOM 182 CE1 TYR 23 30.107 16.101 29.373 1.00 7.59 C ATOM 183 CE2 TYR 23 29.913 13.894 29.364 1.00 7.59 C ATOM 184 CZ TYR 23 30.159 14.953 30.032 1.00 7.59 C ATOM 185 OH TYR 23 30.446 14.864 31.324 1.00 7.59 O ATOM 186 N SER 24 29.590 14.485 22.945 1.00 7.59 N ATOM 187 CA SER 24 29.115 14.395 21.586 1.00 7.59 C ATOM 188 C SER 24 27.635 14.670 21.436 1.00 7.59 C ATOM 189 O SER 24 26.845 14.409 22.356 1.00 7.59 O ATOM 190 CB SER 24 29.342 13.017 21.056 1.00 7.59 C ATOM 191 OG SER 24 28.951 12.294 20.706 1.00 7.59 O ATOM 192 N LEU 25 27.391 15.182 20.251 1.00 7.59 N ATOM 193 CA LEU 25 26.080 15.561 19.751 1.00 7.59 C ATOM 194 C LEU 25 25.282 14.385 19.635 1.00 7.59 C ATOM 195 O LEU 25 24.805 14.419 19.301 1.00 7.59 O ATOM 196 CB LEU 25 26.184 16.216 18.462 1.00 7.59 C ATOM 197 CG LEU 25 24.968 16.904 17.913 1.00 7.59 C ATOM 198 CD1 LEU 25 25.007 18.139 17.926 1.00 7.59 C ATOM 199 CD2 LEU 25 24.727 16.648 16.737 1.00 7.59 C ATOM 200 N GLY 26 25.184 13.422 19.943 1.00 7.59 N ATOM 201 CA GLY 26 24.454 12.192 20.057 1.00 7.59 C ATOM 202 C GLY 26 24.190 12.092 21.516 1.00 7.59 C ATOM 203 O GLY 26 23.136 11.743 21.904 1.00 7.59 O ATOM 204 N ASN 27 25.190 12.446 22.234 1.00 7.59 N ATOM 205 CA ASN 27 25.179 12.555 23.664 1.00 7.59 C ATOM 206 C ASN 27 24.305 13.749 24.005 1.00 7.59 C ATOM 207 O ASN 27 24.239 14.188 25.152 1.00 7.59 O ATOM 208 CB ASN 27 26.597 12.756 24.175 1.00 7.59 C ATOM 209 CG ASN 27 27.309 11.481 24.546 1.00 7.59 C ATOM 210 OD1 ASN 27 26.734 10.632 25.196 1.00 7.59 O ATOM 211 ND2 ASN 27 28.535 11.292 24.166 1.00 7.59 N ATOM 212 N TRP 28 23.646 14.249 22.971 1.00 7.59 N ATOM 213 CA TRP 28 22.743 15.395 23.106 1.00 7.59 C ATOM 214 C TRP 28 21.520 15.229 22.193 1.00 7.59 C ATOM 215 O TRP 28 20.541 15.977 22.290 1.00 7.59 O ATOM 216 CB TRP 28 23.501 16.688 22.806 1.00 7.59 C ATOM 217 CG TRP 28 24.528 17.012 23.881 1.00 7.59 C ATOM 218 CD1 TRP 28 25.798 16.768 23.861 1.00 7.59 C ATOM 219 CD2 TRP 28 24.285 17.628 25.098 1.00 7.59 C ATOM 220 NE1 TRP 28 26.366 17.230 25.076 1.00 7.59 N ATOM 221 CE2 TRP 28 25.463 17.732 25.786 1.00 7.59 C ATOM 222 CE3 TRP 28 23.171 18.107 25.668 1.00 7.59 C ATOM 223 CZ2 TRP 28 25.601 18.292 27.034 1.00 7.59 C ATOM 224 CZ3 TRP 28 23.320 18.670 26.926 1.00 7.59 C ATOM 225 CH2 TRP 28 24.478 18.759 27.574 1.00 7.59 C ATOM 226 N VAL 29 21.589 14.240 21.316 1.00 7.59 N ATOM 227 CA VAL 29 20.467 13.928 20.418 1.00 7.59 C ATOM 228 C VAL 29 19.730 12.690 20.936 1.00 7.59 C ATOM 229 O VAL 29 18.580 12.432 20.580 1.00 7.59 O ATOM 230 CB VAL 29 20.960 13.671 18.993 1.00 7.59 C ATOM 231 CG1 VAL 29 19.826 13.316 18.022 1.00 7.59 C ATOM 232 CG2 VAL 29 21.660 14.883 18.374 1.00 7.59 C ATOM 233 N CYS 30 20.419 11.949 21.784 1.00 7.59 N ATOM 234 CA CYS 30 19.872 10.723 22.387 1.00 7.59 C ATOM 235 C CYS 30 19.310 11.013 23.744 1.00 7.59 C ATOM 236 O CYS 30 18.486 10.422 24.147 1.00 7.59 O ATOM 237 CB CYS 30 20.926 9.652 22.536 1.00 7.59 C ATOM 238 SG CYS 30 20.299 8.030 23.121 1.00 7.59 S ATOM 239 N ALA 31 19.749 11.920 24.433 1.00 7.59 N ATOM 240 CA ALA 31 19.286 12.315 25.724 1.00 7.59 C ATOM 241 C ALA 31 18.038 13.144 25.600 1.00 7.59 C ATOM 242 O ALA 31 17.446 13.449 26.282 1.00 7.59 O ATOM 243 CB ALA 31 20.309 13.151 26.409 1.00 7.59 C ATOM 244 N ALA 32 17.656 13.496 24.729 1.00 7.59 N ATOM 245 CA ALA 32 16.516 14.335 24.497 1.00 7.59 C ATOM 246 C ALA 32 15.255 13.537 24.161 1.00 7.59 C ATOM 247 O ALA 32 14.170 13.813 24.572 1.00 7.59 O ATOM 248 CB ALA 32 16.810 15.259 23.395 1.00 7.59 C ATOM 249 N LYS 33 15.414 12.567 23.413 1.00 7.59 N ATOM 250 CA LYS 33 14.298 11.698 23.030 1.00 7.59 C ATOM 251 C LYS 33 13.778 10.980 24.265 1.00 7.59 C ATOM 252 O LYS 33 12.582 10.707 24.385 1.00 7.59 O ATOM 253 CB LYS 33 14.751 10.655 22.010 1.00 7.59 C ATOM 254 CG LYS 33 13.642 9.655 21.656 1.00 7.59 C ATOM 255 CD LYS 33 13.329 9.375 20.688 1.00 7.59 C ATOM 256 CE LYS 33 12.192 8.594 20.123 1.00 7.59 C ATOM 257 NZ LYS 33 11.923 8.397 19.095 1.00 7.59 N ATOM 258 N PHE 34 14.715 10.709 25.144 1.00 7.59 N ATOM 259 CA PHE 34 14.442 10.012 26.396 1.00 7.59 C ATOM 260 C PHE 34 13.830 10.983 27.418 1.00 7.59 C ATOM 261 O PHE 34 13.177 10.599 28.315 1.00 7.59 O ATOM 262 CB PHE 34 15.734 9.379 26.916 1.00 7.59 C ATOM 263 CG PHE 34 16.088 8.086 26.168 1.00 7.59 C ATOM 264 CD1 PHE 34 16.948 8.111 25.077 1.00 7.59 C ATOM 265 CD2 PHE 34 15.549 6.874 26.565 1.00 7.59 C ATOM 266 CE1 PHE 34 17.261 6.930 24.389 1.00 7.59 C ATOM 267 CE2 PHE 34 15.863 5.696 25.878 1.00 7.59 C ATOM 268 CZ PHE 34 16.719 5.724 24.790 1.00 7.59 C ATOM 269 N GLU 35 14.029 12.248 27.292 1.00 7.59 N ATOM 270 CA GLU 35 13.450 13.249 28.203 1.00 7.59 C ATOM 271 C GLU 35 12.128 13.751 27.618 1.00 7.59 C ATOM 272 O GLU 35 11.246 13.024 27.395 1.00 7.59 O ATOM 273 CB GLU 35 14.417 14.413 28.414 1.00 7.59 C ATOM 274 CG GLU 35 15.606 14.052 29.305 1.00 7.59 C ATOM 275 CD GLU 35 15.915 14.527 30.221 1.00 7.59 C ATOM 276 OE1 GLU 35 15.201 15.367 30.323 1.00 7.59 O ATOM 277 OE2 GLU 35 16.892 14.087 30.894 1.00 7.59 O ATOM 278 N SER 36 12.030 14.990 27.376 1.00 7.59 N ATOM 279 CA SER 36 10.829 15.638 26.828 1.00 7.59 C ATOM 280 C SER 36 10.333 14.922 25.582 1.00 7.59 C ATOM 281 O SER 36 9.374 15.300 25.028 1.00 7.59 O ATOM 282 CB SER 36 11.118 17.077 26.472 1.00 7.59 C ATOM 283 OG SER 36 11.438 17.319 26.573 1.00 7.59 O ATOM 284 N ASN 37 11.002 13.893 25.165 1.00 7.59 N ATOM 285 CA ASN 37 10.644 13.092 23.986 1.00 7.59 C ATOM 286 C ASN 37 10.891 13.859 22.728 1.00 7.59 C ATOM 287 O ASN 37 10.731 13.402 21.808 1.00 7.59 O ATOM 288 CB ASN 37 9.191 12.762 24.030 1.00 7.59 C ATOM 289 CG ASN 37 8.934 11.653 24.276 1.00 7.59 C ATOM 290 OD1 ASN 37 9.554 10.940 23.765 1.00 7.59 O ATOM 291 ND2 ASN 37 8.046 11.463 25.039 1.00 7.59 N ATOM 292 N PHE 38 11.271 15.009 22.735 1.00 7.59 N ATOM 293 CA PHE 38 11.539 15.907 21.626 1.00 7.59 C ATOM 294 C PHE 38 10.587 17.077 21.705 1.00 7.59 C ATOM 295 O PHE 38 10.528 17.910 20.802 1.00 7.59 O ATOM 296 CB PHE 38 11.338 15.161 20.312 1.00 7.59 C ATOM 297 CG PHE 38 12.461 14.202 20.026 1.00 7.59 C ATOM 298 CD1 PHE 38 13.065 13.535 20.140 1.00 7.59 C ATOM 299 CD2 PHE 38 12.888 14.000 19.659 1.00 7.59 C ATOM 300 CE1 PHE 38 14.107 12.661 19.886 1.00 7.59 C ATOM 301 CE2 PHE 38 13.928 13.126 19.405 1.00 7.59 C ATOM 302 CZ PHE 38 14.538 12.458 19.519 1.00 7.59 C ATOM 303 N ASN 39 9.871 17.092 22.804 1.00 7.59 N ATOM 304 CA ASN 39 8.883 18.126 23.075 1.00 7.59 C ATOM 305 C ASN 39 9.429 19.159 24.045 1.00 7.59 C ATOM 306 O ASN 39 9.757 18.823 25.186 1.00 7.59 O ATOM 307 CB ASN 39 7.631 17.512 23.612 1.00 7.59 C ATOM 308 CG ASN 39 6.815 17.051 22.612 1.00 7.59 C ATOM 309 OD1 ASN 39 6.456 17.745 21.839 1.00 7.59 O ATOM 310 ND2 ASN 39 6.504 15.912 22.575 1.00 7.59 N ATOM 311 N THR 40 9.682 20.200 23.417 1.00 7.59 N ATOM 312 CA THR 40 10.139 21.428 24.075 1.00 7.59 C ATOM 313 C THR 40 9.381 21.724 25.369 1.00 7.59 C ATOM 314 O THR 40 9.949 22.270 26.329 1.00 7.59 O ATOM 315 CB THR 40 9.899 22.584 23.108 1.00 7.59 C ATOM 316 OG1 THR 40 8.500 22.801 22.957 1.00 7.59 O ATOM 317 CG2 THR 40 10.462 22.309 21.709 1.00 7.59 C ATOM 318 N GLN 41 8.115 21.379 25.362 1.00 7.59 N ATOM 319 CA GLN 41 7.241 21.587 26.522 1.00 7.59 C ATOM 320 C GLN 41 7.426 20.448 27.515 1.00 7.59 C ATOM 321 O GLN 41 7.276 19.269 27.170 1.00 7.59 O ATOM 322 CB GLN 41 5.779 21.613 26.084 1.00 7.59 C ATOM 323 CG GLN 41 5.445 22.780 25.155 1.00 7.59 C ATOM 324 CD GLN 41 3.960 22.835 24.795 1.00 7.59 C ATOM 325 OE1 GLN 41 3.169 22.063 25.337 1.00 7.59 O ATOM 326 NE2 GLN 41 3.527 23.709 23.907 1.00 7.59 N ATOM 327 N ALA 42 7.752 20.830 28.730 1.00 7.59 N ATOM 328 CA ALA 42 7.959 19.875 29.820 1.00 7.59 C ATOM 329 C ALA 42 6.800 19.970 30.802 1.00 7.59 C ATOM 330 O ALA 42 5.704 20.437 30.454 1.00 7.59 O ATOM 331 CB ALA 42 9.265 20.188 30.550 1.00 7.59 C ATOM 332 N THR 43 7.076 19.524 32.006 1.00 7.59 N ATOM 333 CA THR 43 6.097 19.552 33.088 1.00 7.59 C ATOM 334 C THR 43 5.974 18.160 33.723 1.00 7.59 C ATOM 335 O THR 43 4.865 17.691 34.024 1.00 7.59 O ATOM 336 CB THR 43 4.756 20.035 32.529 1.00 7.59 C ATOM 337 OG1 THR 43 4.333 19.188 31.472 1.00 7.59 O ATOM 338 CG2 THR 43 4.830 21.460 31.962 1.00 7.59 C ATOM 339 N ASN 44 7.146 17.564 33.893 1.00 7.59 N ATOM 340 CA ASN 44 7.321 16.250 34.543 1.00 7.59 C ATOM 341 C ASN 44 7.656 16.505 36.026 1.00 7.59 C ATOM 342 O ASN 44 8.831 16.642 36.397 1.00 7.59 O ATOM 343 CB ASN 44 8.478 15.490 33.864 1.00 7.59 C ATOM 344 CG ASN 44 8.019 14.373 32.913 1.00 7.59 C ATOM 345 OD1 ASN 44 7.076 13.648 33.223 1.00 7.59 O ATOM 346 ND2 ASN 44 8.638 14.186 31.758 1.00 7.59 N ATOM 347 N ARG 45 6.595 16.572 36.833 1.00 7.59 N ATOM 348 CA ARG 45 6.683 16.891 38.286 1.00 7.59 C ATOM 349 C ARG 45 7.667 15.975 39.022 1.00 7.59 C ATOM 350 O ARG 45 8.557 15.366 38.412 1.00 7.59 O ATOM 351 CB ARG 45 5.313 16.769 38.973 1.00 7.59 C ATOM 352 CG ARG 45 4.701 18.139 39.307 1.00 7.59 C ATOM 353 CD ARG 45 4.112 18.251 40.727 1.00 7.59 C ATOM 354 NE ARG 45 3.281 19.462 40.887 1.00 7.59 N ATOM 355 CZ ARG 45 2.757 19.902 42.047 1.00 7.59 C ATOM 356 NH1 ARG 45 2.959 19.248 43.197 1.00 7.59 N ATOM 357 NH2 ARG 45 2.000 21.008 42.154 1.00 7.59 N ATOM 358 N ASN 46 7.466 15.922 40.334 1.00 7.59 N ATOM 359 CA ASN 46 8.321 15.140 41.239 1.00 7.59 C ATOM 360 C ASN 46 7.789 15.193 42.681 1.00 7.59 C ATOM 361 O ASN 46 7.207 16.200 43.112 1.00 7.59 O ATOM 362 CB ASN 46 9.735 15.722 41.217 1.00 7.59 C ATOM 363 CG ASN 46 10.649 15.035 40.203 1.00 7.59 C ATOM 364 OD1 ASN 46 11.422 14.158 40.579 1.00 7.59 O ATOM 365 ND2 ASN 46 10.610 15.384 38.931 1.00 7.59 N ATOM 366 N THR 47 8.028 14.087 43.373 1.00 7.59 N ATOM 367 CA THR 47 7.606 13.874 44.775 1.00 7.59 C ATOM 368 C THR 47 8.025 15.044 45.673 1.00 7.59 C ATOM 369 O THR 47 7.184 15.670 46.337 1.00 7.59 O ATOM 370 CB THR 47 8.261 12.610 45.334 1.00 7.59 C ATOM 371 OG1 THR 47 9.676 12.753 45.328 1.00 7.59 O ATOM 372 CG2 THR 47 7.928 11.354 44.527 1.00 7.59 C ATOM 373 N ASP 48 9.324 15.292 45.669 1.00 7.59 N ATOM 374 CA ASP 48 9.944 16.353 46.485 1.00 7.59 C ATOM 375 C ASP 48 9.210 17.680 46.287 1.00 7.59 C ATOM 376 O ASP 48 8.960 18.424 47.245 1.00 7.59 O ATOM 377 CB ASP 48 11.413 16.525 46.108 1.00 7.59 C ATOM 378 CG ASP 48 11.620 16.865 44.634 1.00 7.59 C ATOM 379 OD1 ASP 48 10.601 17.009 43.858 1.00 7.59 O ATOM 380 OD2 ASP 48 12.813 17.005 44.168 1.00 7.59 O ATOM 381 N GLY 49 8.884 17.972 45.044 1.00 7.59 N ATOM 382 CA GLY 49 8.128 19.189 44.728 1.00 7.59 C ATOM 383 C GLY 49 8.836 20.074 43.697 1.00 7.59 C ATOM 384 O GLY 49 8.418 21.206 43.428 1.00 7.59 O ATOM 385 N SER 50 9.908 19.584 43.126 1.00 7.59 N ATOM 386 CA SER 50 10.602 20.338 42.075 1.00 7.59 C ATOM 387 C SER 50 10.056 19.838 40.734 1.00 7.59 C ATOM 388 O SER 50 10.146 18.648 40.411 1.00 7.59 O ATOM 389 CB SER 50 12.116 20.140 42.210 1.00 7.59 C ATOM 390 OG SER 50 12.618 19.404 41.110 1.00 7.59 O ATOM 391 N THR 51 9.468 20.750 39.975 1.00 7.59 N ATOM 392 CA THR 51 8.854 20.403 38.677 1.00 7.59 C ATOM 393 C THR 51 9.961 19.945 37.705 1.00 7.59 C ATOM 394 O THR 51 10.684 18.987 37.954 1.00 7.59 O ATOM 395 CB THR 51 8.025 21.586 38.174 1.00 7.59 C ATOM 396 OG1 THR 51 6.909 21.787 39.042 1.00 7.59 O ATOM 397 CG2 THR 51 7.466 21.370 36.768 1.00 7.59 C ATOM 398 N ASP 52 10.120 20.602 36.573 1.00 7.59 N ATOM 399 CA ASP 52 11.192 20.208 35.612 1.00 7.59 C ATOM 400 C ASP 52 10.505 20.023 34.225 1.00 7.59 C ATOM 401 O ASP 52 9.792 19.014 34.014 1.00 7.59 O ATOM 402 CB ASP 52 12.048 19.096 36.307 1.00 7.59 C ATOM 403 CG ASP 52 11.702 17.621 36.065 1.00 7.59 C ATOM 404 OD1 ASP 52 10.510 17.251 35.774 1.00 7.59 O ATOM 405 OD2 ASP 52 12.648 16.733 36.169 1.00 7.59 O ATOM 406 N TYR 53 10.863 21.089 33.450 1.00 7.59 N ATOM 407 CA TYR 53 10.270 21.629 32.169 1.00 7.59 C ATOM 408 C TYR 53 11.031 21.485 30.891 1.00 7.59 C ATOM 409 O TYR 53 12.005 22.072 30.578 1.00 7.59 O ATOM 410 CB TYR 53 10.366 23.151 32.297 1.00 7.59 C ATOM 411 CG TYR 53 9.542 23.570 33.436 1.00 7.59 C ATOM 412 CD1 TYR 53 10.067 23.612 34.736 1.00 7.59 C ATOM 413 CD2 TYR 53 8.243 23.861 33.144 1.00 7.59 C ATOM 414 CE1 TYR 53 9.201 23.915 35.788 1.00 7.59 C ATOM 415 CE2 TYR 53 7.372 24.143 34.187 1.00 7.59 C ATOM 416 CZ TYR 53 7.846 24.163 35.510 1.00 7.59 C ATOM 417 OH TYR 53 6.974 24.412 36.516 1.00 7.59 O ATOM 418 N GLY 54 10.774 20.760 29.907 1.00 7.59 N ATOM 419 CA GLY 54 11.804 20.977 28.865 1.00 7.59 C ATOM 420 C GLY 54 12.536 19.702 28.546 1.00 7.59 C ATOM 421 O GLY 54 12.761 18.843 29.414 1.00 7.59 O ATOM 422 N ILE 55 12.844 19.671 27.279 1.00 7.59 N ATOM 423 CA ILE 55 13.426 18.525 26.599 1.00 7.59 C ATOM 424 C ILE 55 14.650 17.969 27.335 1.00 7.59 C ATOM 425 O ILE 55 14.904 16.725 27.288 1.00 7.59 O ATOM 426 CB ILE 55 13.830 18.937 25.182 1.00 7.59 C ATOM 427 CG1 ILE 55 12.657 19.510 24.378 1.00 7.59 C ATOM 428 CG2 ILE 55 14.375 17.776 24.351 1.00 7.59 C ATOM 429 CD1 ILE 55 13.071 20.037 23.004 1.00 7.59 C ATOM 430 N LEU 56 15.233 19.327 28.280 1.00 7.59 N ATOM 431 CA LEU 56 16.456 18.859 28.938 1.00 7.59 C ATOM 432 C LEU 56 16.246 18.625 30.433 1.00 7.59 C ATOM 433 O LEU 56 17.219 18.297 31.084 1.00 7.59 O ATOM 434 CB LEU 56 17.595 19.846 28.712 1.00 7.59 C ATOM 435 CG LEU 56 18.220 19.723 27.397 1.00 7.59 C ATOM 436 CD1 LEU 56 19.465 20.554 27.279 1.00 7.59 C ATOM 437 CD2 LEU 56 18.572 18.301 27.046 1.00 7.59 C ATOM 438 N GLN 57 15.028 18.777 30.979 1.00 7.59 N ATOM 439 CA GLN 57 14.635 18.460 32.390 1.00 7.59 C ATOM 440 C GLN 57 15.522 19.216 33.381 1.00 7.59 C ATOM 441 O GLN 57 16.107 18.615 34.279 1.00 7.59 O ATOM 442 CB GLN 57 14.738 16.962 32.643 1.00 7.59 C ATOM 443 CG GLN 57 13.631 16.149 32.042 1.00 7.59 C ATOM 444 CD GLN 57 13.004 15.834 32.120 1.00 7.59 C ATOM 445 OE1 GLN 57 13.039 15.790 33.059 1.00 7.59 O ATOM 446 NE2 GLN 57 12.421 15.605 31.179 1.00 7.59 N ATOM 447 N ILE 58 15.708 20.334 33.458 1.00 7.59 N ATOM 448 CA ILE 58 16.296 21.449 34.129 1.00 7.59 C ATOM 449 C ILE 58 16.129 21.911 34.169 1.00 7.59 C ATOM 450 O ILE 58 15.350 22.711 34.084 1.00 7.59 O ATOM 451 CB ILE 58 16.944 22.051 34.283 1.00 7.59 C ATOM 452 CG1 ILE 58 17.081 21.590 34.238 1.00 7.59 C ATOM 453 CG2 ILE 58 17.614 23.240 34.912 1.00 7.59 C ATOM 454 CD1 ILE 58 17.838 22.193 34.421 1.00 7.59 C ATOM 455 N ASN 59 16.134 21.231 36.527 1.00 7.59 N ATOM 456 CA ASN 59 15.558 21.103 37.874 1.00 7.59 C ATOM 457 C ASN 59 15.232 22.478 38.460 1.00 7.59 C ATOM 458 O ASN 59 16.012 23.349 38.298 1.00 7.59 O ATOM 459 CB ASN 59 16.537 20.388 38.791 1.00 7.59 C ATOM 460 CG ASN 59 16.854 18.984 38.311 1.00 7.59 C ATOM 461 OD1 ASN 59 15.957 18.156 38.193 1.00 7.59 O ATOM 462 ND2 ASN 59 18.091 18.663 38.022 1.00 7.59 N ATOM 463 N SER 60 14.163 22.645 39.121 1.00 7.59 N ATOM 464 CA SER 60 13.714 23.931 39.687 1.00 7.59 C ATOM 465 C SER 60 14.629 24.371 40.807 1.00 7.59 C ATOM 466 O SER 60 14.957 25.526 40.875 1.00 7.59 O ATOM 467 CB SER 60 12.307 23.810 40.243 1.00 7.59 C ATOM 468 OG SER 60 12.272 22.807 41.231 1.00 7.59 O ATOM 469 N ARG 61 15.002 23.487 41.663 1.00 7.59 N ATOM 470 CA ARG 61 15.832 23.773 42.832 1.00 7.59 C ATOM 471 C ARG 61 17.211 24.336 42.450 1.00 7.59 C ATOM 472 O ARG 61 17.962 24.739 43.340 1.00 7.59 O ATOM 473 CB ARG 61 16.112 22.488 43.605 1.00 7.59 C ATOM 474 CG ARG 61 15.392 22.368 44.903 1.00 7.59 C ATOM 475 CD ARG 61 15.927 21.226 45.714 1.00 7.59 C ATOM 476 NE ARG 61 15.842 21.333 47.128 1.00 7.59 N ATOM 477 CZ ARG 61 16.071 21.051 48.122 1.00 7.59 C ATOM 478 NH1 ARG 61 16.408 20.647 47.870 1.00 7.59 N ATOM 479 NH2 ARG 61 15.984 21.146 49.413 1.00 7.59 N ATOM 480 N TRP 62 17.554 24.375 41.144 1.00 7.59 N ATOM 481 CA TRP 62 18.920 24.802 40.765 1.00 7.59 C ATOM 482 C TRP 62 19.019 25.693 39.577 1.00 7.59 C ATOM 483 O TRP 62 19.721 26.719 39.610 1.00 7.59 O ATOM 484 CB TRP 62 19.735 23.616 40.589 1.00 7.59 C ATOM 485 CG TRP 62 19.424 22.436 41.489 1.00 7.59 C ATOM 486 CD1 TRP 62 18.745 21.345 41.167 1.00 7.59 C ATOM 487 CD2 TRP 62 19.810 22.316 42.836 1.00 7.59 C ATOM 488 NE1 TRP 62 18.705 20.526 42.318 1.00 7.59 N ATOM 489 CE2 TRP 62 19.335 21.112 43.285 1.00 7.59 C ATOM 490 CE3 TRP 62 20.519 23.121 43.706 1.00 7.59 C ATOM 491 CZ2 TRP 62 19.536 20.653 44.576 1.00 7.59 C ATOM 492 CZ3 TRP 62 20.715 22.653 45.004 1.00 7.59 C ATOM 493 CH2 TRP 62 20.245 21.476 45.416 1.00 7.59 C ATOM 494 N TRP 63 18.311 25.288 38.611 1.00 7.59 N ATOM 495 CA TRP 63 18.368 25.902 37.343 1.00 7.59 C ATOM 496 C TRP 63 17.220 26.841 37.095 1.00 7.59 C ATOM 497 O TRP 63 17.372 27.906 36.538 1.00 7.59 O ATOM 498 CB TRP 63 18.424 24.802 36.336 1.00 7.59 C ATOM 499 CG TRP 63 19.479 23.794 36.733 1.00 7.59 C ATOM 500 CD1 TRP 63 19.320 22.479 36.895 1.00 7.59 C ATOM 501 CD2 TRP 63 20.821 24.126 37.012 1.00 7.59 C ATOM 502 NE1 TRP 63 20.591 21.960 37.279 1.00 7.59 N ATOM 503 CE2 TRP 63 21.459 22.945 37.338 1.00 7.59 C ATOM 504 CE3 TRP 63 21.550 25.320 37.006 1.00 7.59 C ATOM 505 CZ2 TRP 63 22.813 22.882 37.663 1.00 7.59 C ATOM 506 CZ3 TRP 63 22.914 25.245 37.332 1.00 7.59 C ATOM 507 CH2 TRP 63 23.516 24.084 37.645 1.00 7.59 C ATOM 508 N CYS 64 16.023 26.536 37.464 1.00 7.59 N ATOM 509 CA CYS 64 15.031 27.498 37.052 1.00 7.59 C ATOM 510 C CYS 64 14.094 27.859 38.179 1.00 7.59 C ATOM 511 O CYS 64 13.967 27.132 39.140 1.00 7.59 O ATOM 512 CB CYS 64 14.228 26.917 35.919 1.00 7.59 C ATOM 513 SG CYS 64 12.598 27.264 35.783 1.00 7.59 S ATOM 514 N ASN 65 13.426 28.996 38.048 1.00 7.59 N ATOM 515 CA ASN 65 12.484 29.418 39.068 1.00 7.59 C ATOM 516 C ASN 65 11.139 29.370 38.658 1.00 7.59 C ATOM 517 O ASN 65 10.839 29.859 37.638 1.00 7.59 O ATOM 518 CB ASN 65 12.585 30.768 39.503 1.00 7.59 C ATOM 519 CG ASN 65 11.918 31.444 40.498 1.00 7.59 C ATOM 520 OD1 ASN 65 11.156 31.623 40.447 1.00 7.59 O ATOM 521 ND2 ASN 65 12.151 31.842 41.402 1.00 7.59 N ATOM 522 N ASP 66 10.389 28.815 39.491 1.00 7.59 N ATOM 523 CA ASP 66 9.057 28.586 39.197 1.00 7.59 C ATOM 524 C ASP 66 8.059 29.231 40.088 1.00 7.59 C ATOM 525 O ASP 66 6.912 29.137 39.806 1.00 7.59 O ATOM 526 CB ASP 66 8.735 27.133 39.233 1.00 7.59 C ATOM 527 CG ASP 66 9.433 26.325 40.279 1.00 7.59 C ATOM 528 OD1 ASP 66 9.960 26.899 41.207 1.00 7.59 O ATOM 529 OD2 ASP 66 9.485 25.056 40.230 1.00 7.59 O ATOM 530 N GLY 67 8.410 29.905 41.128 1.00 7.59 N ATOM 531 CA GLY 67 7.373 30.456 42.030 1.00 7.59 C ATOM 532 C GLY 67 6.890 29.480 42.929 1.00 7.59 C ATOM 533 O GLY 67 6.405 29.891 43.683 1.00 7.59 O ATOM 534 N ARG 68 7.065 28.196 42.840 1.00 7.59 N ATOM 535 CA ARG 68 6.548 27.149 43.639 1.00 7.59 C ATOM 536 C ARG 68 7.485 26.124 44.203 1.00 7.59 C ATOM 537 O ARG 68 7.072 25.317 44.852 1.00 7.59 O ATOM 538 CB ARG 68 5.730 26.292 42.864 1.00 7.59 C ATOM 539 CG ARG 68 4.869 26.049 42.086 1.00 7.59 C ATOM 540 CD ARG 68 4.132 24.958 41.511 1.00 7.59 C ATOM 541 NE ARG 68 3.540 24.998 40.233 1.00 7.59 N ATOM 542 CZ ARG 68 2.807 24.133 39.577 1.00 7.59 C ATOM 543 NH1 ARG 68 2.564 23.150 40.060 1.00 7.59 N ATOM 544 NH2 ARG 68 2.269 24.166 38.417 1.00 7.59 N ATOM 545 N THR 69 8.724 26.136 43.951 1.00 7.59 N ATOM 546 CA THR 69 9.723 25.175 44.385 1.00 7.59 C ATOM 547 C THR 69 10.778 25.939 45.197 1.00 7.59 C ATOM 548 O THR 69 11.779 26.384 44.606 1.00 7.59 O ATOM 549 CB THR 69 10.197 24.464 43.181 1.00 7.59 C ATOM 550 OG1 THR 69 10.992 25.326 42.491 1.00 7.59 O ATOM 551 CG2 THR 69 9.084 23.986 42.282 1.00 7.59 C ATOM 552 N PRO 70 10.411 26.012 46.486 1.00 7.59 N ATOM 553 CA PRO 70 11.008 26.816 47.573 1.00 7.59 C ATOM 554 C PRO 70 12.414 26.583 47.997 1.00 7.59 C ATOM 555 O PRO 70 13.009 27.468 48.615 1.00 7.59 O ATOM 556 CB PRO 70 10.151 26.542 48.770 1.00 7.59 C ATOM 557 CG PRO 70 9.074 25.561 48.345 1.00 7.59 C ATOM 558 CD PRO 70 9.255 25.221 46.910 1.00 7.59 C ATOM 559 N GLY 71 13.029 25.481 47.780 1.00 7.59 N ATOM 560 CA GLY 71 14.424 25.399 48.212 1.00 7.59 C ATOM 561 C GLY 71 15.289 25.951 47.158 1.00 7.59 C ATOM 562 O GLY 71 16.442 25.941 47.378 1.00 7.59 O ATOM 563 N SER 72 14.597 26.385 46.130 1.00 7.59 N ATOM 564 CA SER 72 15.053 26.968 44.853 1.00 7.59 C ATOM 565 C SER 72 15.957 28.196 44.992 1.00 7.59 C ATOM 566 O SER 72 15.572 29.233 45.507 1.00 7.59 O ATOM 567 CB SER 72 13.852 27.377 44.016 1.00 7.59 C ATOM 568 OG SER 72 13.183 28.298 44.438 1.00 7.59 O ATOM 569 N ARG 73 16.979 27.955 44.385 1.00 7.59 N ATOM 570 CA ARG 73 18.043 28.971 44.232 1.00 7.59 C ATOM 571 C ARG 73 18.334 29.271 42.823 1.00 7.59 C ATOM 572 O ARG 73 19.219 29.273 42.503 1.00 7.59 O ATOM 573 CB ARG 73 19.348 28.451 44.809 1.00 7.59 C ATOM 574 CG ARG 73 19.208 27.858 46.209 1.00 7.59 C ATOM 575 CD ARG 73 20.375 26.952 46.577 1.00 7.59 C ATOM 576 NE ARG 73 20.574 26.790 48.018 1.00 7.59 N ATOM 577 CZ ARG 73 21.215 25.886 48.622 1.00 7.59 C ATOM 578 NH1 ARG 73 21.726 25.059 47.925 1.00 7.59 N ATOM 579 NH2 ARG 73 21.398 25.730 49.937 1.00 7.59 N ATOM 580 N ASN 74 17.636 29.524 41.952 1.00 7.59 N ATOM 581 CA ASN 74 17.842 29.885 40.626 1.00 7.59 C ATOM 582 C ASN 74 19.287 30.049 40.191 1.00 7.59 C ATOM 583 O ASN 74 19.795 31.156 40.063 1.00 7.59 O ATOM 584 CB ASN 74 17.288 31.160 40.382 1.00 7.59 C ATOM 585 CG ASN 74 16.848 31.329 39.089 1.00 7.59 C ATOM 586 OD1 ASN 74 16.765 30.506 38.637 1.00 7.59 O ATOM 587 ND2 ASN 74 16.554 32.338 38.467 1.00 7.59 N ATOM 588 N LEU 75 19.981 28.995 39.915 1.00 7.59 N ATOM 589 CA LEU 75 21.354 29.194 39.491 1.00 7.59 C ATOM 590 C LEU 75 21.436 29.576 38.007 1.00 7.59 C ATOM 591 O LEU 75 22.418 29.879 37.505 1.00 7.59 O ATOM 592 CB LEU 75 22.184 27.998 39.842 1.00 7.59 C ATOM 593 CG LEU 75 22.411 27.926 41.279 1.00 7.59 C ATOM 594 CD1 LEU 75 23.492 27.598 41.400 1.00 7.59 C ATOM 595 CD2 LEU 75 22.257 28.927 42.096 1.00 7.59 C ATOM 596 N CYS 76 20.442 29.603 37.236 1.00 7.59 N ATOM 597 CA CYS 76 20.571 29.984 35.836 1.00 7.59 C ATOM 598 C CYS 76 19.933 31.345 35.583 1.00 7.59 C ATOM 599 O CYS 76 20.078 31.962 34.525 1.00 7.59 O ATOM 600 CB CYS 76 19.948 28.920 34.932 1.00 7.59 C ATOM 601 SG CYS 76 20.086 29.267 33.163 1.00 7.59 S ATOM 602 N ASN 77 19.228 31.803 36.403 1.00 7.59 N ATOM 603 CA ASN 77 18.520 33.105 36.509 1.00 7.59 C ATOM 604 C ASN 77 17.516 33.339 35.439 1.00 7.59 C ATOM 605 O ASN 77 17.539 34.312 34.704 1.00 7.59 O ATOM 606 CB ASN 77 19.438 34.287 36.357 1.00 7.59 C ATOM 607 CG ASN 77 19.402 35.149 37.560 1.00 7.59 C ATOM 608 OD1 ASN 77 19.387 35.628 38.242 1.00 7.59 O ATOM 609 ND2 ASN 77 19.367 35.366 37.875 1.00 7.59 N ATOM 610 N ILE 78 16.636 32.479 35.340 1.00 7.59 N ATOM 611 CA ILE 78 15.618 32.660 34.400 1.00 7.59 C ATOM 612 C ILE 78 14.308 32.212 34.937 1.00 7.59 C ATOM 613 O ILE 78 14.262 31.582 35.927 1.00 7.59 O ATOM 614 CB ILE 78 15.872 31.881 33.180 1.00 7.59 C ATOM 615 CG1 ILE 78 15.822 32.194 32.238 1.00 7.59 C ATOM 616 CG2 ILE 78 15.322 31.212 33.133 1.00 7.59 C ATOM 617 CD1 ILE 78 16.030 31.379 31.060 1.00 7.59 C ATOM 618 N PRO 79 13.247 32.547 34.309 1.00 7.59 N ATOM 619 CA PRO 79 11.920 32.166 34.686 1.00 7.59 C ATOM 620 C PRO 79 11.627 30.748 34.571 1.00 7.59 C ATOM 621 O PRO 79 11.298 30.545 34.343 1.00 7.59 O ATOM 622 CB PRO 79 11.062 32.834 33.732 1.00 7.59 C ATOM 623 CG PRO 79 11.956 33.540 32.814 1.00 7.59 C ATOM 624 CD PRO 79 13.345 33.341 33.191 1.00 7.59 C ATOM 625 N CYS 80 11.704 29.677 34.657 1.00 7.59 N ATOM 626 CA CYS 80 11.570 28.304 34.393 1.00 7.59 C ATOM 627 C CYS 80 10.495 28.133 33.324 1.00 7.59 C ATOM 628 O CYS 80 10.468 27.149 32.659 1.00 7.59 O ATOM 629 CB CYS 80 11.218 27.672 35.634 1.00 7.59 C ATOM 630 SG CYS 80 12.227 27.565 37.044 1.00 7.59 S ATOM 631 N SER 81 10.029 29.236 33.072 1.00 7.59 N ATOM 632 CA SER 81 9.111 29.356 31.958 1.00 7.59 C ATOM 633 C SER 81 9.755 29.671 30.685 1.00 7.59 C ATOM 634 O SER 81 9.163 29.536 29.629 1.00 7.59 O ATOM 635 CB SER 81 8.035 30.322 32.221 1.00 7.59 C ATOM 636 OG SER 81 8.550 31.533 32.432 1.00 7.59 O ATOM 637 N ALA 82 10.784 29.939 30.691 1.00 7.59 N ATOM 638 CA ALA 82 11.596 30.363 29.594 1.00 7.59 C ATOM 639 C ALA 82 12.004 29.254 28.753 1.00 7.59 C ATOM 640 O ALA 82 12.199 29.483 27.730 1.00 7.59 O ATOM 641 CB ALA 82 12.787 31.067 30.021 1.00 7.59 C ATOM 642 N LEU 83 12.171 28.121 29.338 1.00 7.59 N ATOM 643 CA LEU 83 12.726 26.870 28.915 1.00 7.59 C ATOM 644 C LEU 83 11.685 25.872 28.378 1.00 7.59 C ATOM 645 O LEU 83 11.992 24.702 28.146 1.00 7.59 O ATOM 646 CB LEU 83 13.516 26.349 30.094 1.00 7.59 C ATOM 647 CG LEU 83 14.700 27.235 30.435 1.00 7.59 C ATOM 648 CD1 LEU 83 15.637 26.626 31.443 1.00 7.59 C ATOM 649 CD2 LEU 83 15.552 27.548 29.209 1.00 7.59 C ATOM 650 N LEU 84 10.460 26.392 27.876 1.00 7.59 N ATOM 651 CA LEU 84 9.354 25.615 27.272 1.00 7.59 C ATOM 652 C LEU 84 8.984 26.131 25.841 1.00 7.59 C ATOM 653 O LEU 84 8.216 25.545 25.108 1.00 7.59 O ATOM 654 CB LEU 84 8.127 25.705 28.162 1.00 7.59 C ATOM 655 CG LEU 84 8.121 24.858 29.368 1.00 7.59 C ATOM 656 CD1 LEU 84 6.952 24.987 30.305 1.00 7.59 C ATOM 657 CD2 LEU 84 8.181 23.507 29.018 1.00 7.59 C ATOM 658 N SER 85 9.612 27.225 25.821 1.00 7.59 N ATOM 659 CA SER 85 9.481 27.913 24.511 1.00 7.59 C ATOM 660 C SER 85 10.247 27.193 23.445 1.00 7.59 C ATOM 661 O SER 85 11.186 26.491 23.728 1.00 7.59 O ATOM 662 CB SER 85 10.127 29.272 24.621 1.00 7.59 C ATOM 663 OG SER 85 11.387 29.250 24.652 1.00 7.59 O ATOM 664 N SER 86 9.817 27.461 22.274 1.00 7.59 N ATOM 665 CA SER 86 10.262 26.823 21.058 1.00 7.59 C ATOM 666 C SER 86 11.810 26.823 20.810 1.00 7.59 C ATOM 667 O SER 86 12.369 25.890 20.215 1.00 7.59 O ATOM 668 CB SER 86 9.590 27.520 19.878 1.00 7.59 C ATOM 669 OG SER 86 9.089 26.897 19.079 1.00 7.59 O ATOM 670 N ASP 87 12.474 27.855 21.209 1.00 7.59 N ATOM 671 CA ASP 87 13.920 28.040 21.057 1.00 7.59 C ATOM 672 C ASP 87 14.627 27.710 22.292 1.00 7.59 C ATOM 673 O ASP 87 14.352 28.304 23.253 1.00 7.59 O ATOM 674 CB ASP 87 14.269 29.437 20.722 1.00 7.59 C ATOM 675 CG ASP 87 14.262 30.361 20.542 1.00 7.59 C ATOM 676 OD1 ASP 87 13.886 30.047 20.801 1.00 7.59 O ATOM 677 OD2 ASP 87 14.633 31.449 20.131 1.00 7.59 O ATOM 678 N ILE 88 15.146 26.937 21.645 1.00 7.59 N ATOM 679 CA ILE 88 15.763 26.243 22.783 1.00 7.59 C ATOM 680 C ILE 88 17.079 26.882 23.241 1.00 7.59 C ATOM 681 O ILE 88 18.007 26.191 23.684 1.00 7.59 O ATOM 682 CB ILE 88 16.039 24.813 22.353 1.00 7.59 C ATOM 683 CG1 ILE 88 14.771 24.075 21.916 1.00 7.59 C ATOM 684 CG2 ILE 88 16.656 23.964 23.465 1.00 7.59 C ATOM 685 CD1 ILE 88 15.041 22.643 21.448 1.00 7.59 C ATOM 686 N THR 89 17.129 28.190 23.153 1.00 7.59 N ATOM 687 CA THR 89 18.329 28.965 23.513 1.00 7.59 C ATOM 688 C THR 89 18.698 28.830 25.011 1.00 7.59 C ATOM 689 O THR 89 19.864 28.589 25.360 1.00 7.59 O ATOM 690 CB THR 89 18.091 30.450 23.224 1.00 7.59 C ATOM 691 OG1 THR 89 17.004 30.926 24.004 1.00 7.59 O ATOM 692 CG2 THR 89 17.759 30.733 21.758 1.00 7.59 C ATOM 693 N ALA 90 17.687 28.990 25.859 1.00 7.59 N ATOM 694 CA ALA 90 17.836 29.019 27.345 1.00 7.59 C ATOM 695 C ALA 90 18.332 27.693 27.965 1.00 7.59 C ATOM 696 O ALA 90 18.988 27.691 29.025 1.00 7.59 O ATOM 697 CB ALA 90 16.490 29.331 28.002 1.00 7.59 C ATOM 698 N SER 91 18.006 26.590 27.314 1.00 7.59 N ATOM 699 CA SER 91 18.385 25.240 27.794 1.00 7.59 C ATOM 700 C SER 91 19.824 24.923 27.397 1.00 7.59 C ATOM 701 O SER 91 20.575 24.279 28.147 1.00 7.59 O ATOM 702 CB SER 91 17.451 24.184 27.211 1.00 7.59 C ATOM 703 OG SER 91 17.504 24.220 25.798 1.00 7.59 O ATOM 704 N VAL 92 20.186 25.360 26.207 1.00 7.59 N ATOM 705 CA VAL 92 21.565 25.230 25.758 1.00 7.59 C ATOM 706 C VAL 92 22.381 26.041 26.747 1.00 7.59 C ATOM 707 O VAL 92 23.473 25.626 27.164 1.00 7.59 O ATOM 708 CB VAL 92 21.723 25.788 24.341 1.00 7.59 C ATOM 709 CG1 VAL 92 23.162 25.714 23.826 1.00 7.59 C ATOM 710 CG2 VAL 92 20.874 25.050 23.305 1.00 7.59 C ATOM 711 N ASN 93 21.755 27.162 27.072 1.00 7.59 N ATOM 712 CA ASN 93 22.261 28.144 28.030 1.00 7.59 C ATOM 713 C ASN 93 22.422 27.479 29.394 1.00 7.59 C ATOM 714 O ASN 93 23.511 27.494 29.986 1.00 7.59 O ATOM 715 CB ASN 93 21.266 29.305 28.150 1.00 7.59 C ATOM 716 CG ASN 93 21.024 30.034 26.825 1.00 7.59 C ATOM 717 OD1 ASN 93 21.960 30.586 26.249 1.00 7.59 O ATOM 718 ND2 ASN 93 19.814 30.071 26.298 1.00 7.59 N ATOM 719 N CYS 94 21.313 26.919 29.857 1.00 7.59 N ATOM 720 CA CYS 94 21.274 26.199 31.121 1.00 7.59 C ATOM 721 C CYS 94 22.035 24.883 31.034 1.00 7.59 C ATOM 722 O CYS 94 22.797 24.511 31.925 1.00 7.59 O ATOM 723 CB CYS 94 19.827 25.945 31.546 1.00 7.59 C ATOM 724 SG CYS 94 18.888 27.442 31.937 1.00 7.59 S ATOM 725 N ALA 95 21.805 24.229 29.901 1.00 7.59 N ATOM 726 CA ALA 95 22.459 22.954 29.581 1.00 7.59 C ATOM 727 C ALA 95 23.967 23.102 29.773 1.00 7.59 C ATOM 728 O ALA 95 24.673 22.125 30.060 1.00 7.59 O ATOM 729 CB ALA 95 22.167 22.570 28.127 1.00 7.59 C ATOM 730 N LYS 96 24.389 24.341 29.608 1.00 7.59 N ATOM 731 CA LYS 96 25.793 24.750 29.741 1.00 7.59 C ATOM 732 C LYS 96 26.269 24.579 31.182 1.00 7.59 C ATOM 733 O LYS 96 27.017 23.640 31.496 1.00 7.59 O ATOM 734 CB LYS 96 25.933 26.237 29.397 1.00 7.59 C ATOM 735 CG LYS 96 26.704 26.488 28.103 1.00 7.59 C ATOM 736 CD LYS 96 26.330 25.508 26.992 1.00 7.59 C ATOM 737 CE LYS 96 26.184 26.178 25.627 1.00 7.59 C ATOM 738 NZ LYS 96 27.320 27.050 25.293 1.00 7.59 N ATOM 739 N LYS 97 25.795 25.518 31.973 1.00 7.59 N ATOM 740 CA LYS 97 26.114 25.647 33.400 1.00 7.59 C ATOM 741 C LYS 97 26.151 24.289 34.101 1.00 7.59 C ATOM 742 O LYS 97 27.036 24.018 34.922 1.00 7.59 O ATOM 743 CB LYS 97 25.072 26.533 34.083 1.00 7.59 C ATOM 744 CG LYS 97 25.225 28.006 33.698 1.00 7.59 C ATOM 745 CD LYS 97 24.521 28.962 34.659 1.00 7.59 C ATOM 746 CE LYS 97 24.633 30.423 34.220 1.00 7.59 C ATOM 747 NZ LYS 97 23.909 31.347 35.103 1.00 7.59 N ATOM 748 N ILE 98 25.195 23.443 33.782 1.00 7.59 N ATOM 749 CA ILE 98 25.129 22.119 34.409 1.00 7.59 C ATOM 750 C ILE 98 26.193 21.197 33.832 1.00 7.59 C ATOM 751 O ILE 98 26.779 20.369 34.532 1.00 7.59 O ATOM 752 CB ILE 98 23.762 21.481 34.216 1.00 7.59 C ATOM 753 CG1 ILE 98 22.651 22.266 34.908 1.00 7.59 C ATOM 754 CG2 ILE 98 23.692 20.059 34.786 1.00 7.59 C ATOM 755 CD1 ILE 98 21.303 21.549 34.873 1.00 7.59 C ATOM 756 N VAL 99 26.444 21.333 32.556 1.00 7.59 N ATOM 757 CA VAL 99 27.459 20.499 31.922 1.00 7.59 C ATOM 758 C VAL 99 28.853 20.901 32.422 1.00 7.59 C ATOM 759 O VAL 99 29.867 20.318 32.026 1.00 7.59 O ATOM 760 CB VAL 99 27.430 20.665 30.400 1.00 7.59 C ATOM 761 CG1 VAL 99 28.651 20.046 29.713 1.00 7.59 C ATOM 762 CG2 VAL 99 26.213 20.006 29.744 1.00 7.59 C ATOM 763 N SER 100 28.902 21.890 33.313 1.00 7.59 N ATOM 764 CA SER 100 30.203 22.419 33.781 1.00 7.59 C ATOM 765 C SER 100 30.307 22.594 35.301 1.00 7.59 C ATOM 766 O SER 100 31.265 23.200 35.814 1.00 7.59 O ATOM 767 CB SER 100 30.449 23.798 33.173 1.00 7.59 C ATOM 768 OG SER 100 29.333 24.182 32.382 1.00 7.59 O ATOM 769 N ASP 101 29.353 22.070 36.023 1.00 7.59 N ATOM 770 CA ASP 101 29.374 22.198 37.477 1.00 7.59 C ATOM 771 C ASP 101 30.181 21.030 38.083 1.00 7.59 C ATOM 772 O ASP 101 31.188 21.209 38.763 1.00 7.59 O ATOM 773 CB ASP 101 27.951 22.337 37.981 1.00 7.59 C ATOM 774 CG ASP 101 27.206 23.447 37.224 1.00 7.59 C ATOM 775 OD1 ASP 101 27.703 24.640 37.153 1.00 7.59 O ATOM 776 OD2 ASP 101 26.089 23.185 36.639 1.00 7.59 O ATOM 777 N GLY 102 29.822 19.769 37.874 1.00 7.59 N ATOM 778 CA GLY 102 30.666 18.725 38.503 1.00 7.59 C ATOM 779 C GLY 102 30.265 17.297 38.167 1.00 7.59 C ATOM 780 O GLY 102 31.118 16.393 38.096 1.00 7.59 O ATOM 781 N ASN 103 28.984 17.096 37.990 1.00 7.59 N ATOM 782 CA ASN 103 28.483 15.764 37.680 1.00 7.59 C ATOM 783 C ASN 103 28.528 15.561 36.147 1.00 7.59 C ATOM 784 O ASN 103 29.115 14.621 35.637 1.00 7.59 O ATOM 785 CB ASN 103 27.148 15.542 38.384 1.00 7.59 C ATOM 786 CG ASN 103 27.383 14.991 39.807 1.00 7.59 C ATOM 787 OD1 ASN 103 28.121 14.013 39.976 1.00 7.59 O ATOM 788 ND2 ASN 103 26.818 15.565 40.852 1.00 7.59 N ATOM 789 N GLY 104 27.938 16.416 35.331 1.00 7.59 N ATOM 790 CA GLY 104 28.101 16.230 33.854 1.00 7.59 C ATOM 791 C GLY 104 26.916 15.493 33.207 1.00 7.59 C ATOM 792 O GLY 104 25.896 15.228 33.854 1.00 7.59 O ATOM 793 N MET 105 27.082 15.193 31.916 1.00 7.59 N ATOM 794 CA MET 105 26.026 14.547 31.113 1.00 7.59 C ATOM 795 C MET 105 25.268 13.553 32.003 1.00 7.59 C ATOM 796 O MET 105 24.143 13.133 31.670 1.00 7.59 O ATOM 797 CB MET 105 26.630 13.867 29.879 1.00 7.59 C ATOM 798 CG MET 105 27.428 14.833 28.985 1.00 7.59 C ATOM 799 SD MET 105 26.545 16.327 28.572 1.00 7.59 S ATOM 800 CE MET 105 25.245 15.972 27.407 1.00 7.59 C ATOM 801 N ASN 106 25.945 13.230 33.110 1.00 7.59 N ATOM 802 CA ASN 106 25.411 12.359 34.181 1.00 7.59 C ATOM 803 C ASN 106 25.234 13.207 35.432 1.00 7.59 C ATOM 804 O ASN 106 26.167 13.334 36.257 1.00 7.59 O ATOM 805 CB ASN 106 26.287 11.135 34.413 1.00 7.59 C ATOM 806 CG ASN 106 27.664 11.439 34.978 1.00 7.59 C ATOM 807 OD1 ASN 106 28.002 12.598 35.185 1.00 7.59 O ATOM 808 ND2 ASN 106 28.491 10.442 35.233 1.00 7.59 N ATOM 809 N ALA 107 24.042 13.669 35.367 1.00 7.59 N ATOM 810 CA ALA 107 23.359 14.582 36.231 1.00 7.59 C ATOM 811 C ALA 107 22.222 15.033 35.329 1.00 7.59 C ATOM 812 O ALA 107 21.997 16.246 35.172 1.00 7.59 O ATOM 813 CB ALA 107 24.306 15.702 36.658 1.00 7.59 C ATOM 814 N TRP 108 21.646 13.956 34.771 1.00 7.59 N ATOM 815 CA TRP 108 20.521 13.942 33.804 1.00 7.59 C ATOM 816 C TRP 108 19.676 12.634 33.982 1.00 7.59 C ATOM 817 O TRP 108 18.683 12.415 33.268 1.00 7.59 O ATOM 818 CB TRP 108 21.078 13.961 32.361 1.00 7.59 C ATOM 819 CG TRP 108 20.648 15.190 31.545 1.00 7.59 C ATOM 820 CD1 TRP 108 19.507 15.348 30.858 1.00 7.59 C ATOM 821 CD2 TRP 108 21.414 16.377 31.384 1.00 7.59 C ATOM 822 NE1 TRP 108 19.534 16.660 30.285 1.00 7.59 N ATOM 823 CE2 TRP 108 20.655 17.251 30.618 1.00 7.59 C ATOM 824 CE3 TRP 108 22.669 16.784 31.843 1.00 7.59 C ATOM 825 CZ2 TRP 108 21.073 18.549 30.300 1.00 7.59 C ATOM 826 CZ3 TRP 108 23.089 18.088 31.507 1.00 7.59 C ATOM 827 CH2 TRP 108 22.325 18.929 30.774 1.00 7.59 C ATOM 828 N VAL 109 20.116 11.813 34.953 1.00 7.59 N ATOM 829 CA VAL 109 19.535 10.467 35.317 1.00 7.59 C ATOM 830 C VAL 109 19.268 9.592 34.084 1.00 7.59 C ATOM 831 O VAL 109 19.679 8.421 34.029 1.00 7.59 O ATOM 832 CB VAL 109 18.197 10.552 36.077 1.00 7.59 C ATOM 833 CG1 VAL 109 17.658 9.167 36.490 1.00 7.59 C ATOM 834 CG2 VAL 109 18.285 11.345 37.380 1.00 7.59 C ATOM 835 N ALA 110 18.580 10.184 33.128 1.00 7.59 N ATOM 836 CA ALA 110 18.209 9.503 31.877 1.00 7.59 C ATOM 837 C ALA 110 19.433 9.311 30.978 1.00 7.59 C ATOM 838 O ALA 110 19.602 8.268 30.331 1.00 7.59 O ATOM 839 CB ALA 110 17.171 10.327 31.116 1.00 7.59 C ATOM 840 N TRP 111 20.279 10.324 30.937 1.00 7.59 N ATOM 841 CA TRP 111 21.497 10.252 30.122 1.00 7.59 C ATOM 842 C TRP 111 22.408 9.171 30.677 1.00 7.59 C ATOM 843 O TRP 111 22.914 8.316 29.938 1.00 7.59 O ATOM 844 CB TRP 111 22.267 11.568 30.131 1.00 7.59 C ATOM 845 CG TRP 111 23.539 11.489 29.280 1.00 7.59 C ATOM 846 CD1 TRP 111 23.654 11.760 27.972 1.00 7.59 C ATOM 847 CD2 TRP 111 24.819 11.098 29.756 1.00 7.59 C ATOM 848 NE1 TRP 111 25.023 11.543 27.614 1.00 7.59 N ATOM 849 CE2 TRP 111 25.689 11.156 28.675 1.00 7.59 C ATOM 850 CE3 TRP 111 25.308 10.707 31.007 1.00 7.59 C ATOM 851 CZ2 TRP 111 27.050 10.844 28.772 1.00 7.59 C ATOM 852 CZ3 TRP 111 26.680 10.392 31.095 1.00 7.59 C ATOM 853 CH2 TRP 111 27.509 10.459 30.029 1.00 7.59 C ATOM 854 N ARG 112 22.582 9.243 31.975 1.00 7.59 N ATOM 855 CA ARG 112 23.418 8.297 32.691 1.00 7.59 C ATOM 856 C ARG 112 22.863 6.889 32.558 1.00 7.59 C ATOM 857 O ARG 112 23.608 5.912 32.446 1.00 7.59 O ATOM 858 CB ARG 112 23.462 8.617 34.190 1.00 7.59 C ATOM 859 CG ARG 112 24.132 7.506 35.011 1.00 7.59 C ATOM 860 CD ARG 112 24.246 7.839 36.501 1.00 7.59 C ATOM 861 NE ARG 112 23.883 9.228 36.803 1.00 7.59 N ATOM 862 CZ ARG 112 23.829 9.739 38.039 1.00 7.59 C ATOM 863 NH1 ARG 112 24.114 8.987 39.109 1.00 7.59 N ATOM 864 NH2 ARG 112 23.497 11.009 38.309 1.00 7.59 N ATOM 865 N ASN 113 21.558 6.794 32.539 1.00 7.59 N ATOM 866 CA ASN 113 20.928 5.483 32.592 1.00 7.59 C ATOM 867 C ASN 113 20.767 4.767 31.258 1.00 7.59 C ATOM 868 O ASN 113 20.689 5.422 30.193 1.00 7.59 O ATOM 869 CB ASN 113 19.586 5.564 33.263 1.00 7.59 C ATOM 870 CG ASN 113 19.728 5.142 34.714 1.00 7.59 C ATOM 871 OD1 ASN 113 20.609 4.338 35.028 1.00 7.59 O ATOM 872 ND2 ASN 113 18.930 5.643 35.625 1.00 7.59 N ATOM 873 N ARG 114 20.259 5.545 30.112 1.00 7.59 N ATOM 874 CA ARG 114 19.889 5.135 28.754 1.00 7.59 C ATOM 875 C ARG 114 20.809 5.506 27.663 1.00 7.59 C ATOM 876 O ARG 114 20.647 4.978 26.562 1.00 7.59 O ATOM 877 CB ARG 114 18.524 5.820 28.470 1.00 7.59 C ATOM 878 CG ARG 114 17.622 5.591 29.700 1.00 7.59 C ATOM 879 CD ARG 114 16.120 5.571 29.514 1.00 7.59 C ATOM 880 NE ARG 114 15.538 4.773 28.422 1.00 7.59 N ATOM 881 CZ ARG 114 14.272 4.987 28.087 1.00 7.59 C ATOM 882 NH1 ARG 114 13.588 5.934 28.760 1.00 7.59 N ATOM 883 NH2 ARG 114 13.676 4.312 27.124 1.00 7.59 N ATOM 884 N CYS 115 21.731 6.434 27.948 1.00 7.59 N ATOM 885 CA CYS 115 22.611 6.927 26.912 1.00 7.59 C ATOM 886 C CYS 115 24.038 6.546 27.121 1.00 7.59 C ATOM 887 O CYS 115 24.761 6.124 26.167 1.00 7.59 O ATOM 888 CB CYS 115 22.512 8.456 26.779 1.00 7.59 C ATOM 889 SG CYS 115 20.831 8.880 26.337 1.00 7.59 S ATOM 890 N LYS 116 24.448 6.818 28.370 1.00 7.59 N ATOM 891 CA LYS 116 25.788 6.594 28.786 1.00 7.59 C ATOM 892 C LYS 116 26.255 5.204 28.388 1.00 7.59 C ATOM 893 O LYS 116 25.561 4.220 28.674 1.00 7.59 O ATOM 894 CB LYS 116 25.945 6.826 30.286 1.00 7.59 C ATOM 895 CG LYS 116 27.391 6.777 30.761 1.00 7.59 C ATOM 896 CD LYS 116 27.435 7.045 32.288 1.00 7.59 C ATOM 897 CE LYS 116 28.837 7.224 32.895 1.00 7.59 C ATOM 898 NZ LYS 116 28.779 7.665 34.314 1.00 7.59 N ATOM 899 N GLY 117 27.430 5.166 27.679 1.00 7.59 N ATOM 900 CA GLY 117 28.050 3.899 27.271 1.00 7.59 C ATOM 901 C GLY 117 27.341 3.164 26.137 1.00 7.59 C ATOM 902 O GLY 117 27.555 2.000 25.926 1.00 7.59 O ATOM 903 N THR 118 26.477 3.832 25.410 1.00 7.59 N ATOM 904 CA THR 118 25.783 3.220 24.282 1.00 7.59 C ATOM 905 C THR 118 26.362 3.862 23.017 1.00 7.59 C ATOM 906 O THR 118 27.127 4.818 23.143 1.00 7.59 O ATOM 907 CB THR 118 24.263 3.406 24.402 1.00 7.59 C ATOM 908 OG1 THR 118 23.938 4.736 24.070 1.00 7.59 O ATOM 909 CG2 THR 118 23.757 3.044 25.817 1.00 7.59 C ATOM 910 N ASP 119 26.048 3.362 21.818 1.00 7.59 N ATOM 911 CA ASP 119 26.569 3.988 20.588 1.00 7.59 C ATOM 912 C ASP 119 25.702 5.204 20.282 1.00 7.59 C ATOM 913 O ASP 119 24.770 5.173 19.449 1.00 7.59 O ATOM 914 CB ASP 119 26.546 3.030 19.395 1.00 7.59 C ATOM 915 CG ASP 119 26.801 3.738 18.095 1.00 7.59 C ATOM 916 OD1 ASP 119 27.402 4.796 18.022 1.00 7.59 O ATOM 917 OD2 ASP 119 26.273 3.118 17.069 1.00 7.59 O ATOM 918 N VAL 120 26.011 6.285 21.001 1.00 7.59 N ATOM 919 CA VAL 120 25.220 7.527 20.892 1.00 7.59 C ATOM 920 C VAL 120 25.316 8.183 19.531 1.00 7.59 C ATOM 921 O VAL 120 24.491 9.072 19.160 1.00 7.59 O ATOM 922 CB VAL 120 25.478 8.534 22.044 1.00 7.59 C ATOM 923 CG1 VAL 120 25.154 7.923 23.430 1.00 7.59 C ATOM 924 CG2 VAL 120 26.928 8.957 21.975 1.00 7.59 C ATOM 925 N GLN 121 26.334 7.762 18.773 1.00 7.59 N ATOM 926 CA GLN 121 26.510 8.321 17.437 1.00 7.59 C ATOM 927 C GLN 121 25.321 7.977 16.553 1.00 7.59 C ATOM 928 O GLN 121 25.052 8.653 15.553 1.00 7.59 O ATOM 929 CB GLN 121 27.719 7.642 16.827 1.00 7.59 C ATOM 930 CG GLN 121 28.877 8.586 16.806 1.00 7.59 C ATOM 931 CD GLN 121 29.539 8.430 15.489 1.00 7.59 C ATOM 932 OE1 GLN 121 29.167 9.113 14.526 1.00 7.59 O ATOM 933 NE2 GLN 121 30.458 7.464 15.430 1.00 7.59 N ATOM 934 N ALA 122 24.622 6.905 16.935 1.00 7.59 N ATOM 935 CA ALA 122 23.427 6.482 16.199 1.00 7.59 C ATOM 936 C ALA 122 22.384 7.595 16.097 1.00 7.59 C ATOM 937 O ALA 122 21.607 7.709 15.136 1.00 7.59 O ATOM 938 CB ALA 122 22.810 5.285 16.892 1.00 7.59 C ATOM 939 N TRP 123 22.359 8.432 17.127 1.00 7.59 N ATOM 940 CA TRP 123 21.393 9.528 17.218 1.00 7.59 C ATOM 941 C TRP 123 21.553 10.621 16.174 1.00 7.59 C ATOM 942 O TRP 123 20.605 11.371 15.868 1.00 7.59 O ATOM 943 CB TRP 123 21.268 10.072 18.669 1.00 7.59 C ATOM 944 CG TRP 123 20.703 9.027 19.570 1.00 7.59 C ATOM 945 CD1 TRP 123 21.373 8.205 20.411 1.00 7.59 C ATOM 946 CD2 TRP 123 19.315 8.706 19.690 1.00 7.59 C ATOM 947 NE1 TRP 123 20.478 7.367 21.043 1.00 7.59 N ATOM 948 CE2 TRP 123 19.223 7.644 20.594 1.00 7.59 C ATOM 949 CE3 TRP 123 18.185 9.218 19.077 1.00 7.59 C ATOM 950 CZ2 TRP 123 17.979 7.100 20.931 1.00 7.59 C ATOM 951 CZ3 TRP 123 16.968 8.661 19.367 1.00 7.59 C ATOM 952 CH2 TRP 123 16.866 7.616 20.286 1.00 7.59 C ATOM 953 N ILE 124 22.729 10.746 15.614 1.00 7.59 N ATOM 954 CA ILE 124 22.875 11.773 14.587 1.00 7.59 C ATOM 955 C ILE 124 23.074 11.184 13.177 1.00 7.59 C ATOM 956 O ILE 124 23.303 11.891 12.208 1.00 7.59 O ATOM 957 CB ILE 124 23.953 12.766 14.964 1.00 7.59 C ATOM 958 CG1 ILE 124 25.198 11.964 15.324 1.00 7.59 C ATOM 959 CG2 ILE 124 23.483 13.522 16.222 1.00 7.59 C ATOM 960 CD1 ILE 124 26.509 12.617 14.845 1.00 7.59 C ATOM 961 N ARG 125 23.017 9.859 13.097 1.00 7.59 N ATOM 962 CA ARG 125 23.154 9.162 11.829 1.00 7.59 C ATOM 963 C ARG 125 22.072 9.595 10.864 1.00 7.59 C ATOM 964 O ARG 125 20.886 9.734 11.227 1.00 7.59 O ATOM 965 CB ARG 125 23.215 7.658 11.995 1.00 7.59 C ATOM 966 CG ARG 125 23.182 6.839 10.712 1.00 7.59 C ATOM 967 CD ARG 125 23.563 5.374 10.966 1.00 7.59 C ATOM 968 NE ARG 125 22.735 4.867 12.058 1.00 7.59 N ATOM 969 CZ ARG 125 21.435 4.602 11.902 1.00 7.59 C ATOM 970 NH1 ARG 125 20.840 4.736 10.715 1.00 7.59 N ATOM 971 NH2 ARG 125 20.716 4.182 12.948 1.00 7.59 N ATOM 972 N GLY 126 22.558 9.888 9.625 1.00 7.59 N ATOM 973 CA GLY 126 21.769 10.304 8.464 1.00 7.59 C ATOM 974 C GLY 126 21.435 11.750 8.447 1.00 7.59 C ATOM 975 O GLY 126 20.730 12.208 7.555 1.00 7.59 O ATOM 976 N CYS 127 21.911 12.484 9.459 1.00 7.59 N ATOM 977 CA CYS 127 21.537 13.870 9.473 1.00 7.59 C ATOM 978 C CYS 127 22.472 14.743 8.656 1.00 7.59 C ATOM 979 O CYS 127 23.713 14.559 8.603 1.00 7.59 O ATOM 980 CB CYS 127 21.384 14.487 10.907 1.00 7.59 C ATOM 981 SG CYS 127 20.334 13.515 11.983 1.00 7.59 S ATOM 982 N ARG 128 21.879 15.755 8.055 1.00 7.59 N ATOM 983 CA ARG 128 22.717 16.669 7.327 1.00 7.59 C ATOM 984 C ARG 128 23.279 17.684 8.284 1.00 7.59 C ATOM 985 O ARG 128 22.578 18.621 8.661 1.00 7.59 O ATOM 986 CB ARG 128 21.956 17.415 6.245 1.00 7.59 C ATOM 987 CG ARG 128 22.900 18.275 5.419 1.00 7.59 C ATOM 988 CD ARG 128 22.275 18.562 4.063 1.00 7.59 C ATOM 989 NE ARG 128 20.799 18.559 4.127 1.00 7.59 N ATOM 990 CZ ARG 128 19.912 18.143 3.182 1.00 7.59 C ATOM 991 NH1 ARG 128 20.267 17.616 2.000 1.00 7.59 N ATOM 992 NH2 ARG 128 18.606 18.264 3.443 1.00 7.59 N ATOM 993 N LEU 129 24.503 17.501 8.709 1.00 7.59 N ATOM 994 CA LEU 129 25.067 18.491 9.631 1.00 7.59 C ATOM 995 C LEU 129 26.363 19.028 9.072 1.00 7.59 C ATOM 996 O LEU 129 26.851 18.378 8.098 1.00 7.59 O ATOM 997 CB LEU 129 25.334 18.005 11.070 1.00 7.59 C ATOM 998 CG LEU 129 24.151 17.331 11.805 1.00 7.59 C ATOM 999 CD1 LEU 129 24.715 16.261 12.759 1.00 7.59 C ATOM 1000 CD2 LEU 129 23.399 18.364 12.610 1.00 7.59 C TER END """ def write_ccp4_map(cg, file_name, mc=None, map_data=None): assert [mc, map_data].count(None)==1 if(map_data is None): map_data = get_map(mc=mc, cg=cg) from iotbx import mrcfile mrcfile.write_ccp4_map( file_name=file_name, unit_cell=cg.unit_cell(), space_group=cg.space_group(), #gridding_first=(0,0,0),# This causes a bug (map gets shifted) #gridding_last=n_real, # This causes a bug (map gets shifted) map_data=map_data, labels=flex.std_string([""])) def common_inputs(k_sols, for_test): pdb_inp = iotbx.pdb.input(source_info=None, lines = pdb_str) xrs = pdb_inp.xray_structure_simple() sgt = xrs.space_group().type() fc = xrs.structure_factors(d_min=4).f_calc() # mm = mosaic.f_masks( f_obs = abs(fc), #f_calc = fc, xray_structure = xrs, step = 0.5, volume_cutoff = 6) # Make Fobs f_bulk_data = flex.complex_double(fc.data().size()) for f_mask, k_sol in zip(mm.FV.keys(), k_sols): f_bulk_data += f_mask.data() * k_sol f_obs = fc.customized_copy(data = flex.abs(fc.data()+f_bulk_data)) i_obs = f_obs.customized_copy(data = f_obs.data()*f_obs.data()) return group_args(mm=mm, f_obs=f_obs, i_obs=i_obs, fc=fc) def run2(): def rfactor(x,y): n = flex.sum(flex.abs(x-y)) d = flex.sum(flex.abs(x+y)) if(d!=0): return n/d else: return None for it in range(1): k_sols = flex.random_double(6) answer = flex.double([1,]) answer.extend(k_sols) inp = common_inputs(k_sols=k_sols, for_test=False) x = flex.double([1,]) x.extend(flex.random_double(6)) result1 = mosaic.algorithm_2( i_obs = inp.i_obs, F = [inp.fc]+list(inp.mm.FV.keys()), x = x.deep_copy(), use_curvatures = True) result2 = mosaic.algorithm_2( i_obs = inp.i_obs, F = [inp.fc]+list(inp.mm.FV.keys()), x = x.deep_copy(), use_curvatures = False) print (rfactor(answer, result1), rfactor(answer, result2)) def run(): k_sols = [0.1, 0.2, 0.3, 0.4, 0.5, 0.6] inp = common_inputs(k_sols=k_sols, for_test=True) mm, f_obs, i_obs, fc = inp.mm, inp.f_obs, inp.i_obs, inp.fc # Initial k_sols for finite differences test and minimization (algorithm_2) x = flex.double([1, .01,.01,.01, .01,.01,.01]) # Finite differences test g_anal = mosaic.tg(i_obs = i_obs, F=[fc]+list(mm.FV.keys()), x=x, use_curvatures=False).gradients() e=1.e-6 g_fd = flex.double() for i in [0,1,2,3,4,5,6]: x_ = x[:] x_[i] = x_[i]+e t1 = mosaic.tg(i_obs = i_obs, F=[fc]+list(mm.FV.keys()), x=x_, use_curvatures=False).target() x_ = x[:] x_[i] = x_[i]-e t2 = mosaic.tg(i_obs = i_obs, F=[fc]+list(mm.FV.keys()), x=x_, use_curvatures=False).target() g_fd.append( (t1-t2)/(2*e) ) assert flex.sum(flex.abs(g_anal-g_fd))*2/flex.sum(flex.abs(g_anal+g_fd))<1.e-9 # for use_cpp in [True, False]: r = mosaic.algorithm_4( f_obs = f_obs, phase_source = fc, F = [fc]+list(inp.mm.FV.keys()), auto_converge_eps = 1.e-9, use_cpp = use_cpp) assert approx_equal(r, [1,]+k_sols) # r = mosaic.algorithm_3( i_obs = i_obs, fc = fc, f_masks = list(mm.FV.keys()) ) assert approx_equal(r, [1,]+k_sols) # r = mosaic.algorithm_2( i_obs = i_obs, F = [fc]+list(inp.mm.FV.keys()), x = flex.double(x), use_curvatures=True, use_lbfgsb=False) assert approx_equal(r, [1,]+k_sols) # r = mosaic.algorithm_2( i_obs = i_obs, F = [fc]+list(inp.mm.FV.keys()), x = flex.double(x), use_curvatures = False, use_lbfgsb=False, macro_cycles=100) assert approx_equal(r, [1,]+k_sols, 1.e-3) if (__name__ == "__main__"): t0 = time.time() run() print ("Total time: %-8.4f"%(time.time()-t0)) print ("OK")