Browse entries in the PDBbind-CN Database
HEADER 1JBD_COMPLEX COMPND 1JBD_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 74 ILE VAL CYS HIS THR THR ALA THR SER PRO ILE SER ALA SEQRES 2 A 74 VAL THR CYS PRO PRO GLY GLU ASN LEU CYS TYR ARG LYS SEQRES 3 A 74 MET TRP CYS ASP ALA PHE CYS SER SER ARG GLY LYS VAL SEQRES 4 A 74 VAL GLU LEU GLY CYS ALA ALA THR CYS PRO SER LYS LYS SEQRES 5 A 74 PRO TYR GLU GLU VAL THR CYS CYS SER THR ASP LYS CYS SEQRES 6 A 74 ASN PRO HIS PRO LYS GLN ARG PRO GLY HET HIS A 75 245 SSBOND 1 CYS A 3 CYS A 23 SSBOND 2 CYS A 29 CYS A 33 SSBOND 3 CYS A 16 CYS A 44 SSBOND 4 CYS A 48 CYS A 59 SSBOND 5 CYS A 60 CYS A 65 ATOM 1 N ILE A 1 1.039 18.894 -2.865 1.00 0.00 N ATOM 2 CA ILE A 1 1.336 17.507 -3.165 1.00 0.00 C ATOM 3 C ILE A 1 0.574 16.601 -2.209 1.00 0.00 C ATOM 4 O ILE A 1 -0.159 17.077 -1.347 1.00 0.00 O ATOM 5 CB ILE A 1 2.839 17.273 -3.051 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.156 15.819 -3.384 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.296 17.579 -1.628 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.657 15.584 -3.272 1.00 0.00 C ATOM 9 HA ILE A 1 1.023 17.274 -4.183 1.00 0.00 H ATOM 10 HB ILE A 1 3.361 17.927 -3.749 1.00 0.00 H ATOM 11 HG12 ILE A 1 2.633 15.165 -2.687 1.00 0.00 H ATOM 12 HG13 ILE A 1 2.829 15.600 -4.400 1.00 0.00 H ATOM 13 HD11 ILE A 1 5.179 16.238 -3.970 1.00 0.00 H ATOM 14 HD12 ILE A 1 4.983 15.802 -2.255 1.00 0.00 H ATOM 15 HD13 ILE A 1 4.879 14.544 -3.511 1.00 0.00 H ATOM 16 HG21 ILE A 1 3.071 18.619 -1.391 1.00 0.00 H ATOM 17 HG22 ILE A 1 2.772 16.925 -0.931 1.00 0.00 H ATOM 18 HG23 ILE A 1 4.370 17.411 -1.549 1.00 0.00 H ATOM 19 HN3 ILE A 1 1.325 19.105 -1.888 1.00 0.00 H ATOM 20 HN2 ILE A 1 0.018 19.060 -2.972 1.00 0.00 H ATOM 21 HN1 ILE A 1 1.562 19.509 -3.521 1.00 0.00 H ATOM 22 N VAL A 2 0.748 15.286 -2.365 1.00 0.00 N ATOM 23 CA VAL A 2 0.078 14.319 -1.518 1.00 0.00 C ATOM 24 C VAL A 2 0.473 12.908 -1.934 1.00 0.00 C ATOM 25 O VAL A 2 1.251 12.730 -2.868 1.00 0.00 O ATOM 26 CB VAL A 2 -1.431 14.514 -1.622 1.00 0.00 C ATOM 27 CG1 VAL A 2 -2.136 13.508 -0.717 1.00 0.00 C ATOM 28 CG2 VAL A 2 -1.793 15.931 -1.189 1.00 0.00 C ATOM 29 HA VAL A 2 0.378 14.466 -0.481 1.00 0.00 H ATOM 30 HB VAL A 2 -1.748 14.359 -2.653 1.00 0.00 H ATOM 31 HG11 VAL A 2 -1.877 12.496 -1.029 1.00 0.00 H ATOM 32 HG12 VAL A 2 -1.819 13.664 0.314 1.00 0.00 H ATOM 33 HG13 VAL A 2 -3.214 13.648 -0.792 1.00 0.00 H ATOM 34 HG21 VAL A 2 -1.477 16.086 -0.158 1.00 0.00 H ATOM 35 HG22 VAL A 2 -1.288 16.648 -1.837 1.00 0.00 H ATOM 36 HG23 VAL A 2 -2.872 16.068 -1.264 1.00 0.00 H ATOM 37 H VAL A 2 1.382 14.946 -3.116 1.00 0.00 H ATOM 38 N CYS A 3 -0.045 11.866 -1.269 1.00 0.00 N ATOM 39 CA CYS A 3 0.015 10.449 -1.696 1.00 0.00 C ATOM 40 C CYS A 3 -1.370 9.802 -1.512 1.00 0.00 C ATOM 41 O CYS A 3 -2.257 10.397 -0.903 1.00 0.00 O ATOM 42 CB CYS A 3 1.081 9.655 -0.901 1.00 0.00 C ATOM 43 SG CYS A 3 2.739 9.497 -1.630 1.00 0.00 S ATOM 44 HA CYS A 3 0.302 10.422 -2.747 1.00 0.00 H ATOM 45 HB2 CYS A 3 0.693 8.647 -0.754 1.00 0.00 H ATOM 46 HB3 CYS A 3 1.196 10.144 0.066 1.00 0.00 H ATOM 47 H CYS A 3 -0.532 12.071 -0.373 1.00 0.00 H ATOM 48 N HIS A 4 -1.567 8.567 -1.999 1.00 0.00 N ATOM 49 CA HIS A 4 -2.716 7.722 -1.618 1.00 0.00 C ATOM 50 C HIS A 4 -2.485 7.077 -0.241 1.00 0.00 C ATOM 51 O HIS A 4 -1.344 6.938 0.201 1.00 0.00 O ATOM 52 CB HIS A 4 -2.926 6.604 -2.662 1.00 0.00 C ATOM 53 CG HIS A 4 -3.466 7.067 -3.994 1.00 0.00 C ATOM 54 ND1 HIS A 4 -4.619 7.806 -4.203 1.00 0.00 N ATOM 55 CD2 HIS A 4 -2.967 6.718 -5.215 1.00 0.00 C ATOM 56 CE1 HIS A 4 -4.808 7.901 -5.536 1.00 0.00 C ATOM 57 NE2 HIS A 4 -3.813 7.237 -6.169 1.00 0.00 N ATOM 58 HA HIS A 4 -3.600 8.359 -1.575 1.00 0.00 H ATOM 59 HB2 HIS A 4 -1.965 6.119 -2.836 1.00 0.00 H ATOM 60 HB3 HIS A 4 -3.627 5.880 -2.246 1.00 0.00 H ATOM 61 HD2 HIS A 4 -2.065 6.135 -5.401 1.00 0.00 H ATOM 62 HE1 HIS A 4 -5.629 8.427 -6.024 1.00 0.00 H ATOM 63 H HIS A 4 -0.877 8.187 -2.678 1.00 0.00 H ATOM 64 N THR A 5 -3.563 6.589 0.379 1.00 0.00 N ATOM 65 CA THR A 5 -3.526 5.650 1.504 1.00 0.00 C ATOM 66 C THR A 5 -4.312 4.376 1.177 1.00 0.00 C ATOM 67 O THR A 5 -5.177 4.383 0.305 1.00 0.00 O ATOM 68 CB THR A 5 -4.122 6.256 2.790 1.00 0.00 C ATOM 69 OG1 THR A 5 -5.525 6.274 2.683 1.00 0.00 O ATOM 70 CG2 THR A 5 -3.619 7.665 3.109 1.00 0.00 C ATOM 71 HA THR A 5 -2.474 5.420 1.671 1.00 0.00 H ATOM 72 HB THR A 5 -3.792 5.622 3.613 1.00 0.00 H ATOM 73 HG1 THR A 5 -5.913 6.663 3.507 1.00 0.00 H ATOM 74 HG23 THR A 5 -2.532 7.651 3.192 1.00 0.00 H ATOM 75 HG21 THR A 5 -3.915 8.345 2.310 1.00 0.00 H ATOM 76 HG22 THR A 5 -4.052 7.999 4.052 1.00 0.00 H ATOM 77 H THR A 5 -4.496 6.898 0.039 1.00 0.00 H ATOM 78 N THR A 6 -4.071 3.322 1.957 1.00 0.00 N ATOM 79 CA THR A 6 -5.090 2.378 2.437 1.00 0.00 C ATOM 80 C THR A 6 -4.675 1.963 3.844 1.00 0.00 C ATOM 81 O THR A 6 -3.501 1.694 4.070 1.00 0.00 O ATOM 82 CB THR A 6 -5.272 1.119 1.558 1.00 0.00 C ATOM 83 OG1 THR A 6 -4.056 0.669 1.010 1.00 0.00 O ATOM 84 CG2 THR A 6 -6.241 1.330 0.394 1.00 0.00 C ATOM 85 HA THR A 6 -6.055 2.884 2.405 1.00 0.00 H ATOM 86 HB THR A 6 -5.681 0.375 2.242 1.00 0.00 H ATOM 87 HG1 THR A 6 -4.222 -0.135 0.457 1.00 0.00 H ATOM 88 HG23 THR A 6 -7.199 1.680 0.779 1.00 0.00 H ATOM 89 HG21 THR A 6 -5.829 2.073 -0.290 1.00 0.00 H ATOM 90 HG22 THR A 6 -6.383 0.387 -0.134 1.00 0.00 H ATOM 91 H THR A 6 -3.087 3.155 2.248 1.00 0.00 H ATOM 92 N ALA A 7 -5.625 1.958 4.785 1.00 0.00 N ATOM 93 CA ALA A 7 -5.430 1.528 6.173 1.00 0.00 C ATOM 94 C ALA A 7 -6.818 1.358 6.817 1.00 0.00 C ATOM 95 O ALA A 7 -7.609 0.538 6.356 1.00 0.00 O ATOM 96 CB ALA A 7 -4.521 2.531 6.915 1.00 0.00 C ATOM 97 HA ALA A 7 -4.916 0.568 6.228 1.00 0.00 H ATOM 98 HB1 ALA A 7 -3.553 2.581 6.416 1.00 0.00 H ATOM 99 HB2 ALA A 7 -4.987 3.516 6.907 1.00 0.00 H ATOM 100 HB3 ALA A 7 -4.383 2.201 7.945 1.00 0.00 H ATOM 101 H ALA A 7 -6.574 2.284 4.512 1.00 0.00 H ATOM 102 N THR A 8 -7.150 2.168 7.830 1.00 0.00 N ATOM 103 CA THR A 8 -8.486 2.268 8.434 1.00 0.00 C ATOM 104 C THR A 8 -9.471 3.100 7.603 1.00 0.00 C ATOM 105 O THR A 8 -10.680 2.975 7.797 1.00 0.00 O ATOM 106 CB THR A 8 -8.373 2.889 9.834 1.00 0.00 C ATOM 107 OG1 THR A 8 -7.626 4.084 9.769 1.00 0.00 O ATOM 108 CG2 THR A 8 -7.672 1.948 10.814 1.00 0.00 C ATOM 109 HA THR A 8 -8.880 1.253 8.481 1.00 0.00 H ATOM 110 HB THR A 8 -9.387 3.081 10.185 1.00 0.00 H ATOM 111 HG1 THR A 8 -7.557 4.479 10.674 1.00 0.00 H ATOM 112 HG23 THR A 8 -8.231 1.015 10.882 1.00 0.00 H ATOM 113 HG21 THR A 8 -6.662 1.743 10.459 1.00 0.00 H ATOM 114 HG22 THR A 8 -7.625 2.418 11.796 1.00 0.00 H ATOM 115 H THR A 8 -6.402 2.776 8.221 1.00 0.00 H ATOM 116 N SER A 9 -8.985 3.926 6.669 1.00 0.00 N ATOM 117 CA SER A 9 -9.813 4.626 5.684 1.00 0.00 C ATOM 118 C SER A 9 -10.513 3.639 4.737 1.00 0.00 C ATOM 119 O SER A 9 -9.905 2.623 4.397 1.00 0.00 O ATOM 120 CB SER A 9 -8.938 5.537 4.812 1.00 0.00 C ATOM 121 OG SER A 9 -8.108 6.387 5.576 1.00 0.00 O ATOM 122 HA SER A 9 -10.553 5.200 6.242 1.00 0.00 H ATOM 123 HB2 SER A 9 -9.587 6.151 4.188 1.00 0.00 H ATOM 124 HB3 SER A 9 -8.309 4.913 4.177 1.00 0.00 H ATOM 125 HG SER A 9 -7.567 6.951 4.968 1.00 0.00 H ATOM 126 H SER A 9 -7.957 4.080 6.641 1.00 0.00 H ATOM 127 N PRO A 10 -11.701 3.966 4.186 1.00 0.00 N ATOM 128 CA PRO A 10 -12.267 3.238 3.042 1.00 0.00 C ATOM 129 C PRO A 10 -11.317 3.368 1.844 1.00 0.00 C ATOM 130 O PRO A 10 -10.855 2.377 1.290 1.00 0.00 O ATOM 131 CB PRO A 10 -13.650 3.858 2.803 1.00 0.00 C ATOM 132 CG PRO A 10 -13.540 5.269 3.384 1.00 0.00 C ATOM 133 CD PRO A 10 -12.526 5.119 4.522 1.00 0.00 C ATOM 134 HA PRO A 10 -12.379 2.167 3.214 1.00 0.00 H ATOM 135 HD3 PRO A 10 -11.910 6.015 4.599 1.00 0.00 H ATOM 136 HD2 PRO A 10 -13.042 4.952 5.468 1.00 0.00 H ATOM 137 HG3 PRO A 10 -14.503 5.609 3.764 1.00 0.00 H ATOM 138 HG2 PRO A 10 -13.179 5.971 2.633 1.00 0.00 H ATOM 139 HB2 PRO A 10 -13.877 3.896 1.738 1.00 0.00 H ATOM 140 HB3 PRO A 10 -14.423 3.288 3.318 1.00 0.00 H ATOM 141 N ILE A 11 -10.959 4.612 1.530 1.00 0.00 N ATOM 142 CA ILE A 11 -9.662 5.034 1.000 1.00 0.00 C ATOM 143 C ILE A 11 -9.418 6.483 1.480 1.00 0.00 C ATOM 144 O ILE A 11 -10.367 7.159 1.882 1.00 0.00 O ATOM 145 CB ILE A 11 -9.638 4.870 -0.539 1.00 0.00 C ATOM 146 CG1 ILE A 11 -8.183 4.913 -1.048 1.00 0.00 C ATOM 147 CG2 ILE A 11 -10.554 5.874 -1.263 1.00 0.00 C ATOM 148 CD1 ILE A 11 -8.001 4.407 -2.484 1.00 0.00 C ATOM 149 HA ILE A 11 -8.846 4.412 1.368 1.00 0.00 H ATOM 150 HB ILE A 11 -10.053 3.891 -0.781 1.00 0.00 H ATOM 151 HG12 ILE A 11 -7.836 5.945 -1.003 1.00 0.00 H ATOM 152 HG13 ILE A 11 -7.572 4.296 -0.389 1.00 0.00 H ATOM 153 HD11 ILE A 11 -8.331 3.370 -2.547 1.00 0.00 H ATOM 154 HD12 ILE A 11 -8.595 5.020 -3.162 1.00 0.00 H ATOM 155 HD13 ILE A 11 -6.949 4.472 -2.760 1.00 0.00 H ATOM 156 HG21 ILE A 11 -11.582 5.732 -0.929 1.00 0.00 H ATOM 157 HG22 ILE A 11 -10.232 6.889 -1.032 1.00 0.00 H ATOM 158 HG23 ILE A 11 -10.494 5.709 -2.339 1.00 0.00 H ATOM 159 H ILE A 11 -11.671 5.356 1.676 1.00 0.00 H ATOM 160 N SER A 12 -8.174 6.972 1.481 1.00 0.00 N ATOM 161 CA SER A 12 -7.864 8.389 1.707 1.00 0.00 C ATOM 162 C SER A 12 -6.601 8.823 0.943 1.00 0.00 C ATOM 163 O SER A 12 -6.031 8.047 0.169 1.00 0.00 O ATOM 164 CB SER A 12 -7.830 8.741 3.214 1.00 0.00 C ATOM 165 OG SER A 12 -6.796 8.117 3.965 1.00 0.00 O ATOM 166 HA SER A 12 -8.681 8.978 1.289 1.00 0.00 H ATOM 167 HB2 SER A 12 -8.785 8.448 3.649 1.00 0.00 H ATOM 168 HB3 SER A 12 -7.707 9.820 3.304 1.00 0.00 H ATOM 169 HG SER A 12 -6.897 7.134 3.909 1.00 0.00 H ATOM 170 H SER A 12 -7.385 6.315 1.313 1.00 0.00 H ATOM 171 N ALA A 13 -6.191 10.087 1.110 1.00 0.00 N ATOM 172 CA ALA A 13 -5.046 10.660 0.416 1.00 0.00 C ATOM 173 C ALA A 13 -4.261 11.602 1.345 1.00 0.00 C ATOM 174 O ALA A 13 -4.718 12.706 1.635 1.00 0.00 O ATOM 175 CB ALA A 13 -5.534 11.368 -0.854 1.00 0.00 C ATOM 176 HA ALA A 13 -4.356 9.869 0.123 1.00 0.00 H ATOM 177 HB1 ALA A 13 -6.033 10.647 -1.501 1.00 0.00 H ATOM 178 HB2 ALA A 13 -6.233 12.159 -0.582 1.00 0.00 H ATOM 179 HB3 ALA A 13 -4.681 11.799 -1.378 1.00 0.00 H ATOM 180 H ALA A 13 -6.719 10.692 1.771 1.00 0.00 H ATOM 181 N VAL A 14 -3.094 11.152 1.817 1.00 0.00 N ATOM 182 CA VAL A 14 -2.072 11.968 2.481 1.00 0.00 C ATOM 183 C VAL A 14 -0.678 11.470 2.094 1.00 0.00 C ATOM 184 O VAL A 14 -0.501 10.314 1.725 1.00 0.00 O ATOM 185 CB VAL A 14 -2.190 11.981 4.028 1.00 0.00 C ATOM 186 CG1 VAL A 14 -3.537 12.508 4.533 1.00 0.00 C ATOM 187 CG2 VAL A 14 -1.906 10.627 4.702 1.00 0.00 C ATOM 188 HA VAL A 14 -2.234 12.991 2.140 1.00 0.00 H ATOM 189 HB VAL A 14 -1.402 12.675 4.320 1.00 0.00 H ATOM 190 HG11 VAL A 14 -3.679 13.531 4.185 1.00 0.00 H ATOM 191 HG12 VAL A 14 -4.339 11.878 4.149 1.00 0.00 H ATOM 192 HG13 VAL A 14 -3.548 12.488 5.623 1.00 0.00 H ATOM 193 HG21 VAL A 14 -2.615 9.885 4.336 1.00 0.00 H ATOM 194 HG22 VAL A 14 -0.891 10.310 4.464 1.00 0.00 H ATOM 195 HG23 VAL A 14 -2.012 10.731 5.782 1.00 0.00 H ATOM 196 H VAL A 14 -2.894 10.138 1.704 1.00 0.00 H ATOM 197 N THR A 15 0.326 12.328 2.262 1.00 0.00 N ATOM 198 CA THR A 15 1.749 12.005 2.364 1.00 0.00 C ATOM 199 C THR A 15 2.308 12.691 3.617 1.00 0.00 C ATOM 200 O THR A 15 1.680 13.568 4.214 1.00 0.00 O ATOM 201 CB THR A 15 2.486 12.504 1.126 1.00 99.99 C ATOM 202 OG1 THR A 15 2.144 11.684 0.006 1.00 99.99 O ATOM 203 CG2 THR A 15 3.989 12.433 1.366 1.00 99.99 C ATOM 204 HA THR A 15 1.885 10.926 2.434 1.00 0.00 H ATOM 205 HB THR A 15 2.199 13.536 0.923 1.00 0.00 H ATOM 206 HG1 THR A 15 2.406 10.748 0.192 1.00 0.00 H ATOM 207 HG23 THR A 15 4.249 13.058 2.220 1.00 0.00 H ATOM 208 HG21 THR A 15 4.275 11.401 1.569 1.00 0.00 H ATOM 209 HG22 THR A 15 4.514 12.789 0.480 1.00 0.00 H ATOM 210 H THR A 15 0.072 13.334 2.328 1.00 0.00 H ATOM 211 N CYS A 16 3.496 12.252 4.012 1.00 0.00 N ATOM 212 CA CYS A 16 4.264 12.734 5.150 1.00 0.00 C ATOM 213 C CYS A 16 5.007 14.048 4.804 1.00 0.00 C ATOM 214 O CYS A 16 5.045 14.429 3.623 1.00 0.00 O ATOM 215 CB CYS A 16 5.149 11.533 5.510 1.00 0.00 C ATOM 216 SG CYS A 16 4.098 10.134 6.015 1.00 0.00 S ATOM 217 HA CYS A 16 3.671 13.032 6.015 1.00 0.00 H ATOM 218 HB2 CYS A 16 5.813 11.804 6.331 1.00 0.00 H ATOM 219 HB3 CYS A 16 5.744 11.247 4.643 1.00 0.00 H ATOM 220 H CYS A 16 3.921 11.486 3.452 1.00 0.00 H ATOM 221 N PRO A 17 5.557 14.789 5.796 1.00 0.00 N ATOM 222 CA PRO A 17 6.227 16.063 5.519 1.00 0.00 C ATOM 223 C PRO A 17 7.493 15.874 4.653 1.00 0.00 C ATOM 224 O PRO A 17 7.969 14.748 4.505 1.00 0.00 O ATOM 225 CB PRO A 17 6.526 16.672 6.898 1.00 0.00 C ATOM 226 CG PRO A 17 6.582 15.472 7.834 1.00 0.00 C ATOM 227 CD PRO A 17 5.554 14.515 7.235 1.00 0.00 C ATOM 228 HA PRO A 17 5.601 16.732 4.928 1.00 0.00 H ATOM 229 HD3 PRO A 17 5.839 13.481 7.427 1.00 0.00 H ATOM 230 HD2 PRO A 17 4.567 14.703 7.657 1.00 0.00 H ATOM 231 HG3 PRO A 17 6.308 15.755 8.850 1.00 0.00 H ATOM 232 HG2 PRO A 17 7.576 15.025 7.839 1.00 0.00 H ATOM 233 HB2 PRO A 17 7.479 17.200 6.889 1.00 0.00 H ATOM 234 HB3 PRO A 17 5.734 17.359 7.197 1.00 0.00 H ATOM 235 N PRO A 18 8.043 16.956 4.060 1.00 0.00 N ATOM 236 CA PRO A 18 9.099 16.869 3.051 1.00 0.00 C ATOM 237 C PRO A 18 10.359 16.159 3.565 1.00 0.00 C ATOM 238 O PRO A 18 11.163 16.719 4.310 1.00 0.00 O ATOM 239 CB PRO A 18 9.331 18.299 2.549 1.00 0.00 C ATOM 240 CG PRO A 18 8.737 19.187 3.637 1.00 0.00 C ATOM 241 CD PRO A 18 7.604 18.337 4.200 1.00 0.00 C ATOM 242 HA PRO A 18 8.799 16.235 2.217 1.00 0.00 H ATOM 243 HD3 PRO A 18 7.433 18.578 5.249 1.00 0.00 H ATOM 244 HD2 PRO A 18 6.686 18.504 3.636 1.00 0.00 H ATOM 245 HG3 PRO A 18 8.356 20.118 3.217 1.00 0.00 H ATOM 246 HG2 PRO A 18 9.477 19.412 4.406 1.00 0.00 H ATOM 247 HB2 PRO A 18 10.396 18.497 2.428 1.00 0.00 H ATOM 248 HB3 PRO A 18 8.823 18.461 1.599 1.00 0.00 H ATOM 249 N GLY A 19 10.487 14.899 3.145 1.00 0.00 N ATOM 250 CA GLY A 19 11.444 13.893 3.593 1.00 0.00 C ATOM 251 C GLY A 19 11.172 12.614 2.807 1.00 0.00 C ATOM 252 O GLY A 19 11.998 12.197 1.996 1.00 0.00 O ATOM 253 HA3 GLY A 19 11.317 13.708 4.660 1.00 0.00 H ATOM 254 HA2 GLY A 19 12.461 14.237 3.404 1.00 0.00 H ATOM 255 H GLY A 19 9.821 14.596 2.406 1.00 0.00 H ATOM 256 N GLU A 20 9.958 12.066 2.952 1.00 0.00 N ATOM 257 CA GLU A 20 9.337 11.184 1.955 1.00 0.00 C ATOM 258 C GLU A 20 9.179 11.885 0.593 1.00 0.00 C ATOM 259 O GLU A 20 9.090 13.114 0.504 1.00 0.00 O ATOM 260 CB GLU A 20 7.979 10.670 2.468 1.00 0.00 C ATOM 261 CG GLU A 20 8.111 9.669 3.631 1.00 0.00 C ATOM 262 CD GLU A 20 8.575 10.287 4.963 1.00 0.00 C ATOM 263 OE1 GLU A 20 9.194 9.536 5.751 1.00 0.00 O ATOM 264 OE2 GLU A 20 8.310 11.490 5.170 1.00 0.00 O ATOM 265 HA GLU A 20 10.000 10.332 1.805 1.00 0.00 H ATOM 266 HB2 GLU A 20 7.392 11.523 2.809 1.00 0.00 H ATOM 267 HB3 GLU A 20 7.460 10.179 1.645 1.00 0.00 H ATOM 268 HG2 GLU A 20 7.138 9.205 3.792 1.00 0.00 H ATOM 269 HG3 GLU A 20 8.832 8.905 3.341 1.00 0.00 H ATOM 270 H GLU A 20 9.425 12.277 3.820 1.00 0.00 H ATOM 271 N ASN A 21 9.192 11.104 -0.498 1.00 0.00 N ATOM 272 CA ASN A 21 9.228 11.597 -1.888 1.00 0.00 C ATOM 273 C ASN A 21 8.313 10.811 -2.847 1.00 0.00 C ATOM 274 O ASN A 21 8.122 11.238 -3.984 1.00 0.00 O ATOM 275 CB ASN A 21 10.670 11.553 -2.447 1.00 0.00 C ATOM 276 CG ASN A 21 11.801 12.055 -1.551 1.00 0.00 C ATOM 277 OD1 ASN A 21 12.904 11.534 -1.595 1.00 0.00 O ATOM 278 ND2 ASN A 21 11.590 13.053 -0.722 1.00 0.00 N ATOM 279 HA ASN A 21 8.859 12.622 -1.839 1.00 0.00 H ATOM 280 HB2 ASN A 21 10.890 10.515 -2.697 1.00 0.00 H ATOM 281 HB3 ASN A 21 10.684 12.155 -3.356 1.00 0.00 H ATOM 282 HD22 ASN A 21 10.653 13.503 -0.678 1.00 0.00 H ATOM 283 HD21 ASN A 21 12.360 13.393 -0.110 1.00 0.00 H ATOM 284 H ASN A 21 9.175 10.074 -0.353 1.00 0.00 H ATOM 285 N LEU A 22 7.785 9.657 -2.421 1.00 0.00 N ATOM 286 CA LEU A 22 7.017 8.716 -3.233 1.00 0.00 C ATOM 287 C LEU A 22 5.989 7.967 -2.369 1.00 0.00 C ATOM 288 O LEU A 22 5.822 8.283 -1.186 1.00 0.00 O ATOM 289 CB LEU A 22 7.988 7.755 -3.951 1.00 0.00 C ATOM 290 CG LEU A 22 8.793 6.835 -3.007 1.00 0.00 C ATOM 291 CD1 LEU A 22 8.892 5.428 -3.587 1.00 0.00 C ATOM 292 CD2 LEU A 22 10.213 7.346 -2.761 1.00 0.00 C ATOM 293 HA LEU A 22 6.452 9.257 -3.992 1.00 0.00 H ATOM 294 HB2 LEU A 22 7.408 7.126 -4.627 1.00 0.00 H ATOM 295 HB3 LEU A 22 8.694 8.352 -4.528 1.00 0.00 H ATOM 296 HG LEU A 22 8.254 6.827 -2.060 1.00 0.00 H ATOM 297 HD21 LEU A 22 10.747 7.403 -3.710 1.00 0.00 H ATOM 298 HD22 LEU A 22 10.168 8.336 -2.307 1.00 0.00 H ATOM 299 HD23 LEU A 22 10.733 6.661 -2.091 1.00 0.00 H ATOM 300 HD11 LEU A 22 7.890 5.017 -3.713 1.00 0.00 H ATOM 301 HD12 LEU A 22 9.393 5.469 -4.554 1.00 0.00 H ATOM 302 HD13 LEU A 22 9.463 4.795 -2.907 1.00 0.00 H ATOM 303 H LEU A 22 7.935 9.408 -1.422 1.00 0.00 H ATOM 304 N CYS A 23 5.321 6.960 -2.946 1.00 0.00 N ATOM 305 CA CYS A 23 4.329 6.145 -2.246 1.00 0.00 C ATOM 306 C CYS A 23 4.608 4.628 -2.413 1.00 0.00 C ATOM 307 O CYS A 23 5.205 4.210 -3.413 1.00 0.00 O ATOM 308 CB CYS A 23 2.917 6.542 -2.726 1.00 0.00 C ATOM 309 SG CYS A 23 2.552 8.258 -3.248 1.00 0.00 S ATOM 310 HA CYS A 23 4.397 6.340 -1.176 1.00 0.00 H ATOM 311 HB2 CYS A 23 2.235 6.314 -1.907 1.00 0.00 H ATOM 312 HB3 CYS A 23 2.687 5.902 -3.578 1.00 0.00 H ATOM 313 H CYS A 23 5.518 6.746 -3.945 1.00 0.00 H ATOM 314 N TYR A 24 4.172 3.795 -1.449 1.00 0.00 N ATOM 315 CA TYR A 24 4.557 2.371 -1.314 1.00 0.00 C ATOM 316 C TYR A 24 3.361 1.387 -1.216 1.00 0.00 C ATOM 317 O TYR A 24 2.221 1.826 -1.081 1.00 0.00 O ATOM 318 CB TYR A 24 5.493 2.223 -0.098 1.00 0.00 C ATOM 319 CG TYR A 24 4.750 2.260 1.227 1.00 0.00 C ATOM 320 CD1 TYR A 24 4.121 1.097 1.689 1.00 0.00 C ATOM 321 CD2 TYR A 24 4.555 3.465 1.925 1.00 0.00 C ATOM 322 CE1 TYR A 24 3.184 1.165 2.726 1.00 0.00 C ATOM 323 CE2 TYR A 24 3.685 3.521 3.031 1.00 0.00 C ATOM 324 CZ TYR A 24 2.932 2.377 3.381 1.00 0.00 C ATOM 325 OH TYR A 24 1.911 2.438 4.275 1.00 0.00 O ATOM 326 HA TYR A 24 5.069 2.091 -2.234 1.00 0.00 H ATOM 327 HB3 TYR A 24 6.217 3.038 -0.114 1.00 0.00 H ATOM 328 HB2 TYR A 24 6.018 1.271 -0.176 1.00 0.00 H ATOM 329 HD2 TYR A 24 5.082 4.364 1.607 1.00 0.00 H ATOM 330 HE2 TYR A 24 3.593 4.439 3.612 1.00 0.00 H ATOM 331 HE1 TYR A 24 2.645 0.266 3.027 1.00 0.00 H ATOM 332 HD1 TYR A 24 4.363 0.134 1.239 1.00 0.00 H ATOM 333 HH TYR A 24 1.514 1.538 4.382 1.00 0.00 H ATOM 334 H TYR A 24 3.513 4.182 -0.744 1.00 0.00 H ATOM 335 N ARG A 25 3.623 0.060 -1.240 1.00 0.00 N ATOM 336 CA ARG A 25 2.647 -1.050 -1.113 1.00 0.00 C ATOM 337 C ARG A 25 2.970 -2.080 0.000 1.00 0.00 C ATOM 338 O ARG A 25 3.554 -3.111 -0.298 1.00 0.00 O ATOM 339 CB ARG A 25 2.560 -1.821 -2.451 1.00 0.00 C ATOM 340 CG ARG A 25 2.226 -1.008 -3.701 1.00 0.00 C ATOM 341 CD ARG A 25 2.066 -1.978 -4.884 1.00 0.00 C ATOM 342 NE ARG A 25 2.107 -1.254 -6.161 1.00 0.00 N ATOM 343 CZ ARG A 25 3.198 -0.758 -6.722 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.405 -1.128 -6.374 1.00 0.00 N ATOM 345 NH2 ARG A 25 3.103 0.168 -7.647 1.00 0.00 N ATOM 346 HA ARG A 25 1.707 -0.569 -0.843 1.00 0.00 H ATOM 347 HB2 ARG A 25 3.525 -2.300 -2.618 1.00 0.00 H ATOM 348 HB3 ARG A 25 1.791 -2.585 -2.341 1.00 0.00 H ATOM 349 HG2 ARG A 25 1.297 -0.460 -3.546 1.00 0.00 H ATOM 350 HG3 ARG A 25 3.032 -0.304 -3.909 1.00 0.00 H ATOM 351 HD2 ARG A 25 1.110 -2.495 -4.796 1.00 0.00 H ATOM 352 HD3 ARG A 25 2.875 -2.708 -4.860 1.00 0.00 H ATOM 353 HE ARG A 25 1.207 -1.120 -6.665 1.00 0.00 H ATOM 354 HH12 ARG A 25 5.233 -0.710 -6.844 1.00 0.00 H ATOM 355 HH11 ARG A 25 4.536 -1.840 -5.628 1.00 0.00 H ATOM 356 HH22 ARG A 25 3.963 0.555 -8.085 1.00 0.00 H ATOM 357 HH21 ARG A 25 2.168 0.515 -7.942 1.00 0.00 H ATOM 358 H ARG A 25 4.619 -0.212 -1.361 1.00 0.00 H ATOM 359 N LYS A 26 2.572 -1.878 1.267 1.00 0.00 N ATOM 360 CA LYS A 26 2.735 -2.913 2.323 1.00 0.00 C ATOM 361 C LYS A 26 1.752 -4.067 2.118 1.00 0.00 C ATOM 362 O LYS A 26 0.590 -3.929 2.500 1.00 0.00 O ATOM 363 CB LYS A 26 2.546 -2.343 3.745 1.00 0.00 C ATOM 364 CG LYS A 26 3.839 -1.774 4.343 1.00 0.00 C ATOM 365 CD LYS A 26 3.540 -0.982 5.623 1.00 0.00 C ATOM 366 CE LYS A 26 4.813 -0.452 6.286 1.00 0.00 C ATOM 367 NZ LYS A 26 5.533 -1.508 7.036 1.00 0.00 N ATOM 368 HA LYS A 26 3.759 -3.277 2.232 1.00 0.00 H ATOM 369 HB2 LYS A 26 1.803 -1.547 3.704 1.00 0.00 H ATOM 370 HB3 LYS A 26 2.186 -3.141 4.394 1.00 0.00 H ATOM 371 HG2 LYS A 26 4.516 -2.595 4.579 1.00 0.00 H ATOM 372 HG3 LYS A 26 4.310 -1.114 3.615 1.00 0.00 H ATOM 373 HD2 LYS A 26 2.897 -0.138 5.372 1.00 0.00 H ATOM 374 HD3 LYS A 26 3.023 -1.634 6.327 1.00 0.00 H ATOM 375 HE2 LYS A 26 4.543 0.348 6.976 1.00 0.00 H ATOM 376 HE3 LYS A 26 5.473 -0.057 5.514 1.00 0.00 H ATOM 377 HZ1 LYS A 26 4.913 -1.887 7.780 1.00 0.00 H ATOM 378 HZ2 LYS A 26 5.801 -2.273 6.384 1.00 0.00 H ATOM 379 HZ3 LYS A 26 6.388 -1.103 7.468 1.00 0.00 H ATOM 380 H LYS A 26 2.136 -0.968 1.518 1.00 0.00 H ATOM 381 N MET A 27 2.201 -5.183 1.530 1.00 0.00 N ATOM 382 CA MET A 27 1.407 -6.418 1.443 1.00 0.00 C ATOM 383 C MET A 27 1.455 -7.233 2.746 1.00 0.00 C ATOM 384 O MET A 27 2.524 -7.667 3.173 1.00 0.00 O ATOM 385 CB MET A 27 1.871 -7.292 0.268 1.00 0.00 C ATOM 386 CG MET A 27 0.940 -7.124 -0.936 1.00 0.00 C ATOM 387 SD MET A 27 1.154 -8.341 -2.257 1.00 0.00 S ATOM 388 CE MET A 27 -0.033 -7.663 -3.444 1.00 0.00 C ATOM 389 HA MET A 27 0.375 -6.111 1.275 1.00 0.00 H ATOM 390 HB2 MET A 27 2.881 -7.000 -0.018 1.00 0.00 H ATOM 391 HB3 MET A 27 1.870 -8.337 0.578 1.00 0.00 H ATOM 392 HG2 MET A 27 1.112 -6.134 -1.359 1.00 0.00 H ATOM 393 HG3 MET A 27 -0.088 -7.192 -0.579 1.00 0.00 H ATOM 394 HE1 MET A 27 -1.026 -7.650 -2.995 1.00 0.00 H ATOM 395 HE2 MET A 27 0.261 -6.648 -3.710 1.00 0.00 H ATOM 396 HE3 MET A 27 -0.046 -8.285 -4.339 1.00 0.00 H ATOM 397 H MET A 27 3.155 -5.176 1.116 1.00 0.00 H ATOM 398 N TRP A 28 0.282 -7.492 3.336 1.00 0.00 N ATOM 399 CA TRP A 28 0.095 -8.419 4.462 1.00 0.00 C ATOM 400 C TRP A 28 -1.331 -9.016 4.496 1.00 0.00 C ATOM 401 O TRP A 28 -1.851 -9.449 3.462 1.00 0.00 O ATOM 402 CB TRP A 28 0.577 -7.759 5.771 1.00 0.00 C ATOM 403 CG TRP A 28 0.063 -6.402 6.167 1.00 0.00 C ATOM 404 CD1 TRP A 28 -1.217 -5.956 6.102 1.00 0.00 C ATOM 405 CD2 TRP A 28 0.823 -5.318 6.788 1.00 0.00 C ATOM 406 NE1 TRP A 28 -1.289 -4.690 6.648 1.00 0.00 N ATOM 407 CE2 TRP A 28 -0.069 -4.257 7.109 1.00 0.00 C ATOM 408 CE3 TRP A 28 2.176 -5.138 7.160 1.00 0.00 C ATOM 409 CZ2 TRP A 28 0.337 -3.097 7.781 1.00 0.00 C ATOM 410 CZ3 TRP A 28 2.598 -3.991 7.854 1.00 0.00 C ATOM 411 CH2 TRP A 28 1.681 -2.972 8.175 1.00 0.00 C ATOM 412 HA TRP A 28 0.726 -9.297 4.325 1.00 0.00 H ATOM 413 HB2 TRP A 28 0.318 -8.441 6.581 1.00 0.00 H ATOM 414 HB3 TRP A 28 1.661 -7.676 5.700 1.00 0.00 H ATOM 415 HE1 TRP A 28 -2.164 -4.130 6.704 1.00 0.00 H ATOM 416 HD1 TRP A 28 -2.057 -6.511 5.684 1.00 0.00 H ATOM 417 HZ2 TRP A 28 -0.378 -2.303 7.995 1.00 0.00 H ATOM 418 HH2 TRP A 28 2.011 -2.091 8.726 1.00 0.00 H ATOM 419 HZ3 TRP A 28 3.643 -3.890 8.146 1.00 0.00 H ATOM 420 HE3 TRP A 28 2.907 -5.905 6.903 1.00 0.00 H ATOM 421 H TRP A 28 -0.559 -7.001 2.971 1.00 0.00 H ATOM 422 N CYS A 29 -1.960 -9.137 5.672 1.00 0.00 N ATOM 423 CA CYS A 29 -3.356 -9.552 5.820 1.00 0.00 C ATOM 424 C CYS A 29 -4.060 -8.757 6.929 1.00 0.00 C ATOM 425 O CYS A 29 -3.405 -8.080 7.720 1.00 0.00 O ATOM 426 CB CYS A 29 -3.442 -11.065 6.087 1.00 0.00 C ATOM 427 SG CYS A 29 -4.800 -11.858 5.191 1.00 0.00 S ATOM 428 HA CYS A 29 -3.873 -9.338 4.885 1.00 0.00 H ATOM 429 HB2 CYS A 29 -3.590 -11.223 7.155 1.00 0.00 H ATOM 430 HB3 CYS A 29 -2.504 -11.527 5.779 1.00 0.00 H ATOM 431 H CYS A 29 -1.422 -8.922 6.536 1.00 0.00 H ATOM 432 N ASP A 30 -5.387 -8.869 6.988 1.00 0.00 N ATOM 433 CA ASP A 30 -6.213 -8.375 8.094 1.00 0.00 C ATOM 434 C ASP A 30 -6.057 -9.295 9.326 1.00 0.00 C ATOM 435 O ASP A 30 -5.673 -10.458 9.189 1.00 0.00 O ATOM 436 CB ASP A 30 -7.670 -8.325 7.581 1.00 0.00 C ATOM 437 CG ASP A 30 -8.603 -7.434 8.404 1.00 0.00 C ATOM 438 OD1 ASP A 30 -9.292 -6.596 7.786 1.00 0.00 O ATOM 439 OD2 ASP A 30 -8.655 -7.640 9.637 1.00 0.00 O ATOM 440 HA ASP A 30 -5.905 -7.380 8.414 1.00 0.00 H ATOM 441 HB2 ASP A 30 -7.658 -7.952 6.557 1.00 0.00 H ATOM 442 HB3 ASP A 30 -8.070 -9.339 7.592 1.00 0.00 H ATOM 443 H ASP A 30 -5.869 -9.339 6.195 1.00 0.00 H ATOM 444 N ALA A 31 -6.458 -8.836 10.514 1.00 0.00 N ATOM 445 CA ALA A 31 -6.724 -9.702 11.665 1.00 0.00 C ATOM 446 C ALA A 31 -7.870 -10.692 11.378 1.00 0.00 C ATOM 447 O ALA A 31 -7.844 -11.818 11.864 1.00 0.00 O ATOM 448 CB ALA A 31 -7.042 -8.819 12.876 1.00 0.00 C ATOM 449 HA ALA A 31 -5.840 -10.305 11.874 1.00 0.00 H ATOM 450 HB1 ALA A 31 -6.190 -8.172 13.086 1.00 0.00 H ATOM 451 HB2 ALA A 31 -7.919 -8.209 12.659 1.00 0.00 H ATOM 452 HB3 ALA A 31 -7.242 -9.450 13.742 1.00 0.00 H ATOM 453 H ALA A 31 -6.588 -7.811 10.628 1.00 0.00 H ATOM 454 N PHE A 32 -8.838 -10.305 10.530 1.00 0.00 N ATOM 455 CA PHE A 32 -9.850 -11.203 9.966 1.00 0.00 C ATOM 456 C PHE A 32 -9.306 -12.157 8.876 1.00 0.00 C ATOM 457 O PHE A 32 -10.011 -13.088 8.500 1.00 0.00 O ATOM 458 CB PHE A 32 -10.993 -10.359 9.371 1.00 0.00 C ATOM 459 CG PHE A 32 -11.759 -9.497 10.361 1.00 0.00 C ATOM 460 CD1 PHE A 32 -12.529 -10.102 11.375 1.00 0.00 C ATOM 461 CD2 PHE A 32 -11.738 -8.092 10.256 1.00 0.00 C ATOM 462 CE1 PHE A 32 -13.260 -9.310 12.280 1.00 0.00 C ATOM 463 CE2 PHE A 32 -12.462 -7.299 11.163 1.00 0.00 C ATOM 464 CZ PHE A 32 -13.226 -7.908 12.177 1.00 0.00 C ATOM 465 HA PHE A 32 -10.198 -11.834 10.784 1.00 0.00 H ATOM 466 HB2 PHE A 32 -10.565 -9.701 8.614 1.00 0.00 H ATOM 467 HB3 PHE A 32 -11.702 -11.040 8.900 1.00 0.00 H ATOM 468 HD2 PHE A 32 -11.156 -7.617 9.466 1.00 0.00 H ATOM 469 HE2 PHE A 32 -12.432 -6.212 11.081 1.00 0.00 H ATOM 470 HZ PHE A 32 -13.789 -7.294 12.880 1.00 0.00 H ATOM 471 HE1 PHE A 32 -13.853 -9.784 13.062 1.00 0.00 H ATOM 472 HD1 PHE A 32 -12.558 -11.188 11.459 1.00 0.00 H ATOM 473 H PHE A 32 -8.871 -9.302 10.256 1.00 0.00 H ATOM 474 N CYS A 33 -8.092 -11.904 8.357 1.00 0.00 N ATOM 475 CA CYS A 33 -7.463 -12.436 7.138 1.00 0.00 C ATOM 476 C CYS A 33 -8.421 -13.116 6.136 1.00 0.00 C ATOM 477 O CYS A 33 -8.337 -14.314 5.870 1.00 0.00 O ATOM 478 CB CYS A 33 -6.239 -13.287 7.508 1.00 0.00 C ATOM 479 SG CYS A 33 -5.100 -13.648 6.133 1.00 0.00 S ATOM 480 HA CYS A 33 -7.121 -11.574 6.565 1.00 0.00 H ATOM 481 HB2 CYS A 33 -6.596 -14.236 7.908 1.00 0.00 H ATOM 482 HB3 CYS A 33 -5.680 -12.757 8.279 1.00 0.00 H ATOM 483 H CYS A 33 -7.511 -11.232 8.898 1.00 0.00 H ATOM 484 N SER A 34 -9.339 -12.319 5.579 1.00 0.00 N ATOM 485 CA SER A 34 -10.423 -12.754 4.693 1.00 0.00 C ATOM 486 C SER A 34 -9.931 -13.377 3.376 1.00 0.00 C ATOM 487 O SER A 34 -8.823 -13.106 2.916 1.00 0.00 O ATOM 488 CB SER A 34 -11.306 -11.541 4.376 1.00 0.00 C ATOM 489 OG SER A 34 -11.674 -10.870 5.567 1.00 0.00 O ATOM 490 HA SER A 34 -10.975 -13.534 5.217 1.00 0.00 H ATOM 491 HB2 SER A 34 -12.206 -11.877 3.861 1.00 0.00 H ATOM 492 HB3 SER A 34 -10.755 -10.855 3.733 1.00 0.00 H ATOM 493 HG SER A 34 -12.243 -10.091 5.343 1.00 0.00 H ATOM 494 H SER A 34 -9.279 -11.303 5.793 1.00 0.00 H ATOM 495 N SER A 35 -10.812 -14.140 2.708 1.00 0.00 N ATOM 496 CA SER A 35 -10.611 -14.852 1.430 1.00 0.00 C ATOM 497 C SER A 35 -10.442 -13.928 0.200 1.00 0.00 C ATOM 498 O SER A 35 -11.109 -14.093 -0.829 1.00 0.00 O ATOM 499 CB SER A 35 -11.766 -15.842 1.219 1.00 0.00 C ATOM 500 OG SER A 35 -11.920 -16.658 2.364 1.00 0.00 O ATOM 501 HA SER A 35 -9.662 -15.382 1.511 1.00 0.00 H ATOM 502 HB2 SER A 35 -11.550 -16.470 0.355 1.00 0.00 H ATOM 503 HB3 SER A 35 -12.688 -15.289 1.043 1.00 0.00 H ATOM 504 HG SER A 35 -12.666 -17.292 2.218 1.00 0.00 H ATOM 505 H SER A 35 -11.751 -14.242 3.144 1.00 0.00 H ATOM 506 N ARG A 36 -9.543 -12.944 0.306 1.00 0.00 N ATOM 507 CA ARG A 36 -9.139 -11.933 -0.687 1.00 0.00 C ATOM 508 C ARG A 36 -7.618 -11.934 -0.938 1.00 0.00 C ATOM 509 O ARG A 36 -7.103 -11.079 -1.656 1.00 0.00 O ATOM 510 CB ARG A 36 -9.629 -10.537 -0.238 1.00 0.00 C ATOM 511 CG ARG A 36 -11.148 -10.365 -0.024 1.00 0.00 C ATOM 512 CD ARG A 36 -11.968 -10.386 -1.320 1.00 0.00 C ATOM 513 NE ARG A 36 -12.077 -11.739 -1.880 1.00 0.00 N ATOM 514 CZ ARG A 36 -12.506 -12.068 -3.083 1.00 0.00 C ATOM 515 NH1 ARG A 36 -12.937 -11.156 -3.912 1.00 0.00 N ATOM 516 NH2 ARG A 36 -12.490 -13.325 -3.455 1.00 0.00 N ATOM 517 HA ARG A 36 -9.608 -12.189 -1.637 1.00 0.00 H ATOM 518 HB2 ARG A 36 -9.135 -10.302 0.705 1.00 0.00 H ATOM 519 HB3 ARG A 36 -9.320 -9.819 -0.998 1.00 0.00 H ATOM 520 HG2 ARG A 36 -11.498 -11.175 0.616 1.00 0.00 H ATOM 521 HG3 ARG A 36 -11.318 -9.410 0.474 1.00 0.00 H ATOM 522 HD2 ARG A 36 -11.485 -9.739 -2.053 1.00 0.00 H ATOM 523 HD3 ARG A 36 -12.969 -10.010 -1.109 1.00 0.00 H ATOM 524 HE ARG A 36 -11.784 -12.522 -1.261 1.00 0.00 H ATOM 525 HH12 ARG A 36 -13.272 -11.430 -4.858 1.00 0.00 H ATOM 526 HH11 ARG A 36 -12.945 -10.156 -3.627 1.00 0.00 H ATOM 527 HH22 ARG A 36 -12.827 -13.591 -4.402 1.00 0.00 H ATOM 528 HH21 ARG A 36 -12.140 -14.056 -2.803 1.00 0.00 H ATOM 529 H ARG A 36 -9.058 -12.883 1.224 1.00 0.00 H ATOM 530 N GLY A 37 -6.887 -12.900 -0.371 1.00 0.00 N ATOM 531 CA GLY A 37 -5.467 -13.140 -0.638 1.00 0.00 C ATOM 532 C GLY A 37 -4.541 -12.248 0.188 1.00 0.00 C ATOM 533 O GLY A 37 -3.950 -12.709 1.169 1.00 0.00 O ATOM 534 HA3 GLY A 37 -5.276 -12.954 -1.695 1.00 0.00 H ATOM 535 HA2 GLY A 37 -5.242 -14.181 -0.408 1.00 0.00 H ATOM 536 H GLY A 37 -7.362 -13.527 0.310 1.00 0.00 H ATOM 537 N LYS A 38 -4.385 -10.979 -0.213 1.00 0.00 N ATOM 538 CA LYS A 38 -3.451 -10.019 0.396 1.00 0.00 C ATOM 539 C LYS A 38 -4.112 -8.665 0.633 1.00 0.00 C ATOM 540 O LYS A 38 -4.686 -8.075 -0.284 1.00 0.00 O ATOM 541 CB LYS A 38 -2.166 -9.880 -0.459 1.00 0.00 C ATOM 542 CG LYS A 38 -0.891 -10.373 0.253 1.00 0.00 C ATOM 543 CD LYS A 38 -0.791 -11.903 0.398 1.00 0.00 C ATOM 544 CE LYS A 38 -0.577 -12.390 1.839 1.00 0.00 C ATOM 545 NZ LYS A 38 -1.751 -12.131 2.704 1.00 0.00 N ATOM 546 HA LYS A 38 -3.163 -10.410 1.372 1.00 0.00 H ATOM 547 HB2 LYS A 38 -2.296 -10.460 -1.373 1.00 0.00 H ATOM 548 HB3 LYS A 38 -2.034 -8.828 -0.713 1.00 0.00 H ATOM 549 HG2 LYS A 38 -0.028 -10.028 -0.316 1.00 0.00 H ATOM 550 HG3 LYS A 38 -0.866 -9.934 1.250 1.00 0.00 H ATOM 551 HD2 LYS A 38 -1.715 -12.343 0.023 1.00 0.00 H ATOM 552 HD3 LYS A 38 0.047 -12.249 -0.207 1.00 0.00 H ATOM 553 HE2 LYS A 38 0.287 -11.875 2.258 1.00 0.00 H ATOM 554 HE3 LYS A 38 -0.385 -13.463 1.821 1.00 0.00 H ATOM 555 HZ1 LYS A 38 -1.938 -11.109 2.735 1.00 0.00 H ATOM 556 HZ2 LYS A 38 -2.581 -12.625 2.318 1.00 0.00 H ATOM 557 HZ3 LYS A 38 -1.556 -12.478 3.665 1.00 0.00 H ATOM 558 H LYS A 38 -4.965 -10.649 -1.011 1.00 0.00 H ATOM 559 N VAL A 39 -3.998 -8.166 1.864 1.00 0.00 N ATOM 560 CA VAL A 39 -4.280 -6.766 2.202 1.00 0.00 C ATOM 561 C VAL A 39 -3.060 -5.935 1.807 1.00 0.00 C ATOM 562 O VAL A 39 -1.930 -6.398 1.949 1.00 0.00 O ATOM 563 CB VAL A 39 -4.595 -6.628 3.707 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.659 -5.175 4.192 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.948 -7.287 4.004 1.00 0.00 C ATOM 566 HA VAL A 39 -5.156 -6.409 1.661 1.00 0.00 H ATOM 567 HB VAL A 39 -3.776 -7.116 4.236 1.00 0.00 H ATOM 568 HG11 VAL A 39 -3.698 -4.692 4.015 1.00 0.00 H ATOM 569 HG12 VAL A 39 -5.440 -4.645 3.646 1.00 0.00 H ATOM 570 HG13 VAL A 39 -4.884 -5.159 5.258 1.00 0.00 H ATOM 571 HG21 VAL A 39 -6.726 -6.795 3.421 1.00 0.00 H ATOM 572 HG22 VAL A 39 -5.903 -8.342 3.735 1.00 0.00 H ATOM 573 HG23 VAL A 39 -6.172 -7.191 5.066 1.00 0.00 H ATOM 574 H VAL A 39 -3.692 -8.804 2.627 1.00 0.00 H ATOM 575 N VAL A 40 -3.294 -4.709 1.321 1.00 0.00 N ATOM 576 CA VAL A 40 -2.242 -3.779 0.894 1.00 0.00 C ATOM 577 C VAL A 40 -2.496 -2.411 1.527 1.00 0.00 C ATOM 578 O VAL A 40 -3.519 -1.788 1.222 1.00 0.00 O ATOM 579 CB VAL A 40 -2.145 -3.666 -0.639 1.00 0.00 C ATOM 580 CG1 VAL A 40 -0.814 -3.002 -1.034 1.00 0.00 C ATOM 581 CG2 VAL A 40 -2.251 -5.011 -1.373 1.00 0.00 C ATOM 582 HA VAL A 40 -1.283 -4.170 1.233 1.00 0.00 H ATOM 583 HB VAL A 40 -3.000 -3.062 -0.943 1.00 0.00 H ATOM 584 HG11 VAL A 40 -0.763 -2.005 -0.596 1.00 0.00 H ATOM 585 HG12 VAL A 40 0.015 -3.605 -0.665 1.00 0.00 H ATOM 586 HG13 VAL A 40 -0.755 -2.927 -2.120 1.00 0.00 H ATOM 587 HG21 VAL A 40 -1.443 -5.666 -1.047 1.00 0.00 H ATOM 588 HG22 VAL A 40 -3.211 -5.474 -1.144 1.00 0.00 H ATOM 589 HG23 VAL A 40 -2.173 -4.844 -2.447 1.00 0.00 H ATOM 590 H VAL A 40 -4.283 -4.397 1.241 1.00 0.00 H ATOM 591 N GLU A 41 -1.593 -1.943 2.394 1.00 0.00 N ATOM 592 CA GLU A 41 -1.752 -0.686 3.150 1.00 0.00 C ATOM 593 C GLU A 41 -0.822 0.427 2.639 1.00 0.00 C ATOM 594 O GLU A 41 0.268 0.658 3.170 1.00 0.00 O ATOM 595 CB GLU A 41 -1.676 -0.932 4.665 1.00 0.00 C ATOM 596 CG GLU A 41 -2.998 -1.562 5.139 1.00 0.00 C ATOM 597 CD GLU A 41 -3.070 -1.722 6.659 1.00 0.00 C ATOM 598 OE1 GLU A 41 -2.988 -0.695 7.363 1.00 0.00 O ATOM 599 OE2 GLU A 41 -3.213 -2.888 7.093 1.00 0.00 O ATOM 600 HA GLU A 41 -2.757 -0.306 2.964 1.00 0.00 H ATOM 601 HB2 GLU A 41 -0.850 -1.608 4.884 1.00 0.00 H ATOM 602 HB3 GLU A 41 -1.516 0.015 5.181 1.00 0.00 H ATOM 603 HG2 GLU A 41 -3.822 -0.926 4.817 1.00 0.00 H ATOM 604 HG3 GLU A 41 -3.099 -2.546 4.680 1.00 0.00 H ATOM 605 H GLU A 41 -0.726 -2.498 2.545 1.00 0.00 H ATOM 606 N LEU A 42 -1.271 1.096 1.569 1.00 0.00 N ATOM 607 CA LEU A 42 -0.579 2.135 0.801 1.00 0.00 C ATOM 608 C LEU A 42 -0.309 3.399 1.647 1.00 0.00 C ATOM 609 O LEU A 42 -1.068 3.698 2.569 1.00 0.00 O ATOM 610 CB LEU A 42 -1.460 2.502 -0.416 1.00 0.00 C ATOM 611 CG LEU A 42 -1.902 1.352 -1.344 1.00 0.00 C ATOM 612 CD1 LEU A 42 -2.984 1.840 -2.311 1.00 0.00 C ATOM 613 CD2 LEU A 42 -0.759 0.787 -2.170 1.00 0.00 C ATOM 614 HA LEU A 42 0.389 1.748 0.483 1.00 0.00 H ATOM 615 HB2 LEU A 42 -2.362 2.980 -0.035 1.00 0.00 H ATOM 616 HB3 LEU A 42 -0.901 3.215 -1.022 1.00 0.00 H ATOM 617 HG LEU A 42 -2.280 0.565 -0.692 1.00 0.00 H ATOM 618 HD21 LEU A 42 -0.339 1.576 -2.794 1.00 0.00 H ATOM 619 HD22 LEU A 42 0.012 0.400 -1.504 1.00 0.00 H ATOM 620 HD23 LEU A 42 -1.133 -0.018 -2.802 1.00 0.00 H ATOM 621 HD11 LEU A 42 -3.845 2.192 -1.743 1.00 0.00 H ATOM 622 HD12 LEU A 42 -2.588 2.656 -2.916 1.00 0.00 H ATOM 623 HD13 LEU A 42 -3.287 1.018 -2.960 1.00 0.00 H ATOM 624 H LEU A 42 -2.227 0.848 1.243 1.00 0.00 H ATOM 625 N GLY A 43 0.725 4.177 1.289 1.00 0.00 N ATOM 626 CA GLY A 43 1.117 5.388 2.028 1.00 0.00 C ATOM 627 C GLY A 43 2.433 6.032 1.556 1.00 0.00 C ATOM 628 O GLY A 43 2.973 5.659 0.516 1.00 0.00 O ATOM 629 HA3 GLY A 43 1.226 5.124 3.080 1.00 0.00 H ATOM 630 HA2 GLY A 43 0.321 6.124 1.920 1.00 0.00 H ATOM 631 H GLY A 43 1.276 3.911 0.448 1.00 0.00 H ATOM 632 N CYS A 44 2.939 6.998 2.343 1.00 0.00 N ATOM 633 CA CYS A 44 4.165 7.788 2.122 1.00 0.00 C ATOM 634 C CYS A 44 5.474 6.978 2.226 1.00 0.00 C ATOM 635 O CYS A 44 5.610 6.147 3.122 1.00 0.00 O ATOM 636 CB CYS A 44 4.178 8.943 3.148 1.00 0.00 C ATOM 637 SG CYS A 44 4.652 8.544 4.863 1.00 0.00 S ATOM 638 HA CYS A 44 4.135 8.153 1.095 1.00 0.00 H ATOM 639 HB2 CYS A 44 3.173 9.365 3.177 1.00 0.00 H ATOM 640 HB3 CYS A 44 4.877 9.696 2.783 1.00 0.00 H ATOM 641 H CYS A 44 2.404 7.213 3.208 1.00 0.00 H ATOM 642 N ALA A 45 6.465 7.241 1.357 1.00 0.00 N ATOM 643 CA ALA A 45 7.805 6.648 1.454 1.00 0.00 C ATOM 644 C ALA A 45 8.936 7.561 0.942 1.00 0.00 C ATOM 645 O ALA A 45 8.733 8.411 0.072 1.00 0.00 O ATOM 646 CB ALA A 45 7.812 5.318 0.691 1.00 0.00 C ATOM 647 HA ALA A 45 8.011 6.496 2.514 1.00 0.00 H ATOM 648 HB1 ALA A 45 7.076 4.645 1.131 1.00 0.00 H ATOM 649 HB2 ALA A 45 7.562 5.499 -0.354 1.00 0.00 H ATOM 650 HB3 ALA A 45 8.803 4.868 0.756 1.00 0.00 H ATOM 651 H ALA A 45 6.273 7.899 0.575 1.00 0.00 H ATOM 652 N ALA A 46 10.148 7.330 1.462 1.00 0.00 N ATOM 653 CA ALA A 46 11.418 7.921 1.019 1.00 0.00 C ATOM 654 C ALA A 46 12.312 6.894 0.298 1.00 0.00 C ATOM 655 O ALA A 46 13.034 7.234 -0.633 1.00 0.00 O ATOM 656 CB ALA A 46 12.146 8.487 2.246 1.00 0.00 C ATOM 657 HA ALA A 46 11.203 8.714 0.302 1.00 0.00 H ATOM 658 HB1 ALA A 46 11.524 9.249 2.716 1.00 0.00 H ATOM 659 HB2 ALA A 46 12.337 7.683 2.957 1.00 0.00 H ATOM 660 HB3 ALA A 46 13.092 8.930 1.934 1.00 0.00 H ATOM 661 H ALA A 46 10.195 6.665 2.260 1.00 0.00 H ATOM 662 N THR A 47 12.225 5.623 0.703 1.00 0.00 N ATOM 663 CA THR A 47 12.833 4.437 0.090 1.00 0.00 C ATOM 664 C THR A 47 11.817 3.288 0.149 1.00 0.00 C ATOM 665 O THR A 47 10.845 3.384 0.897 1.00 0.00 O ATOM 666 CB THR A 47 14.128 4.032 0.826 1.00 0.00 C ATOM 667 OG1 THR A 47 13.850 3.706 2.169 1.00 0.00 O ATOM 668 CG2 THR A 47 15.197 5.127 0.834 1.00 0.00 C ATOM 669 HA THR A 47 13.096 4.661 -0.944 1.00 0.00 H ATOM 670 HB THR A 47 14.515 3.176 0.274 1.00 0.00 H ATOM 671 HG1 THR A 47 14.690 3.449 2.626 1.00 0.00 H ATOM 672 HG23 THR A 47 15.438 5.405 -0.192 1.00 0.00 H ATOM 673 HG21 THR A 47 14.819 5.998 1.369 1.00 0.00 H ATOM 674 HG22 THR A 47 16.093 4.755 1.331 1.00 0.00 H ATOM 675 H THR A 47 11.657 5.454 1.557 1.00 0.00 H ATOM 676 N CYS A 48 12.006 2.221 -0.638 1.00 0.00 N ATOM 677 CA CYS A 48 11.073 1.091 -0.726 1.00 0.00 C ATOM 678 C CYS A 48 11.236 0.118 0.465 1.00 0.00 C ATOM 679 O CYS A 48 12.203 -0.648 0.469 1.00 0.00 O ATOM 680 CB CYS A 48 11.234 0.401 -2.085 1.00 0.00 C ATOM 681 SG CYS A 48 10.828 1.506 -3.466 1.00 0.00 S ATOM 682 HA CYS A 48 10.051 1.465 -0.658 1.00 0.00 H ATOM 683 HB2 CYS A 48 10.572 -0.464 -2.121 1.00 0.00 H ATOM 684 HB3 CYS A 48 12.267 0.071 -2.191 1.00 0.00 H ATOM 685 H CYS A 48 12.866 2.191 -1.222 1.00 0.00 H ATOM 686 N PRO A 49 10.352 0.126 1.489 1.00 0.00 N ATOM 687 CA PRO A 49 10.563 -0.521 2.798 1.00 0.00 C ATOM 688 C PRO A 49 10.637 -2.065 2.844 1.00 0.00 C ATOM 689 O PRO A 49 10.482 -2.629 3.929 1.00 0.00 O ATOM 690 CB PRO A 49 9.414 -0.031 3.696 1.00 0.00 C ATOM 691 CG PRO A 49 8.884 1.221 3.010 1.00 0.00 C ATOM 692 CD PRO A 49 9.106 0.892 1.543 1.00 0.00 C ATOM 693 HA PRO A 49 11.563 -0.234 3.123 1.00 0.00 H ATOM 694 HD3 PRO A 49 8.278 0.297 1.158 1.00 0.00 H ATOM 695 HD2 PRO A 49 9.197 1.807 0.958 1.00 0.00 H ATOM 696 HG3 PRO A 49 9.447 2.105 3.308 1.00 0.00 H ATOM 697 HG2 PRO A 49 7.827 1.375 3.227 1.00 0.00 H ATOM 698 HB2 PRO A 49 8.634 -0.789 3.768 1.00 0.00 H ATOM 699 HB3 PRO A 49 9.782 0.205 4.694 1.00 0.00 H ATOM 700 N SER A 50 10.830 -2.769 1.720 1.00 0.00 N ATOM 701 CA SER A 50 10.666 -4.226 1.605 1.00 0.00 C ATOM 702 C SER A 50 11.422 -5.029 2.670 1.00 0.00 C ATOM 703 O SER A 50 12.556 -4.715 3.050 1.00 0.00 O ATOM 704 CB SER A 50 11.079 -4.716 0.213 1.00 0.00 C ATOM 705 OG SER A 50 10.044 -4.455 -0.715 1.00 0.00 O ATOM 706 HA SER A 50 9.603 -4.405 1.770 1.00 0.00 H ATOM 707 HB2 SER A 50 11.271 -5.788 0.249 1.00 0.00 H ATOM 708 HB3 SER A 50 11.985 -4.196 -0.100 1.00 0.00 H ATOM 709 HG SER A 50 9.871 -3.481 -0.749 1.00 0.00 H ATOM 710 H SER A 50 11.117 -2.247 0.867 1.00 0.00 H ATOM 711 N LYS A 51 10.785 -6.109 3.124 1.00 0.00 N ATOM 712 CA LYS A 51 11.347 -7.165 3.966 1.00 0.00 C ATOM 713 C LYS A 51 11.494 -8.438 3.111 1.00 0.00 C ATOM 714 O LYS A 51 11.591 -8.357 1.887 1.00 0.00 O ATOM 715 CB LYS A 51 10.463 -7.345 5.222 1.00 0.00 C ATOM 716 CG LYS A 51 10.198 -6.075 6.065 1.00 0.00 C ATOM 717 CD LYS A 51 11.363 -5.632 6.969 1.00 0.00 C ATOM 718 CE LYS A 51 12.514 -4.898 6.268 1.00 0.00 C ATOM 719 NZ LYS A 51 12.145 -3.530 5.835 1.00 0.00 N ATOM 720 HA LYS A 51 12.341 -6.910 4.334 1.00 0.00 H ATOM 721 HB2 LYS A 51 9.498 -7.734 4.896 1.00 0.00 H ATOM 722 HB3 LYS A 51 10.949 -8.076 5.868 1.00 0.00 H ATOM 723 HG2 LYS A 51 9.972 -5.257 5.381 1.00 0.00 H ATOM 724 HG3 LYS A 51 9.332 -6.266 6.699 1.00 0.00 H ATOM 725 HD2 LYS A 51 10.959 -4.968 7.733 1.00 0.00 H ATOM 726 HD3 LYS A 51 11.775 -6.522 7.444 1.00 0.00 H ATOM 727 HE2 LYS A 51 12.811 -5.473 5.391 1.00 0.00 H ATOM 728 HE3 LYS A 51 13.355 -4.830 6.958 1.00 0.00 H ATOM 729 HZ1 LYS A 51 11.348 -3.582 5.169 1.00 0.00 H ATOM 730 HZ2 LYS A 51 11.868 -2.968 6.665 1.00 0.00 H ATOM 731 HZ3 LYS A 51 12.960 -3.084 5.369 1.00 0.00 H ATOM 732 H LYS A 51 9.787 -6.211 2.852 1.00 0.00 H ATOM 733 N LYS A 52 11.629 -9.599 3.759 1.00 0.00 N ATOM 734 CA LYS A 52 11.803 -10.909 3.116 1.00 0.00 C ATOM 735 C LYS A 52 10.874 -12.012 3.665 1.00 0.00 C ATOM 736 O LYS A 52 10.269 -12.683 2.836 1.00 0.00 O ATOM 737 CB LYS A 52 13.285 -11.346 3.104 1.00 0.00 C ATOM 738 CG LYS A 52 14.135 -10.558 2.086 1.00 0.00 C ATOM 739 CD LYS A 52 14.768 -9.264 2.636 1.00 0.00 C ATOM 740 CE LYS A 52 14.802 -8.140 1.589 1.00 0.00 C ATOM 741 NZ LYS A 52 15.604 -8.506 0.399 1.00 0.00 N ATOM 742 HA LYS A 52 11.489 -10.769 2.082 1.00 0.00 H ATOM 743 HB2 LYS A 52 13.702 -11.191 4.099 1.00 0.00 H ATOM 744 HB3 LYS A 52 13.334 -12.405 2.852 1.00 0.00 H ATOM 745 HG2 LYS A 52 14.938 -11.208 1.739 1.00 0.00 H ATOM 746 HG3 LYS A 52 13.496 -10.292 1.244 1.00 0.00 H ATOM 747 HD2 LYS A 52 14.187 -8.926 3.494 1.00 0.00 H ATOM 748 HD3 LYS A 52 15.789 -9.480 2.952 1.00 0.00 H ATOM 749 HE2 LYS A 52 15.235 -7.249 2.044 1.00 0.00 H ATOM 750 HE3 LYS A 52 13.782 -7.925 1.272 1.00 0.00 H ATOM 751 HZ1 LYS A 52 16.582 -8.706 0.690 1.00 0.00 H ATOM 752 HZ2 LYS A 52 15.194 -9.351 -0.047 1.00 0.00 H ATOM 753 HZ3 LYS A 52 15.597 -7.717 -0.278 1.00 0.00 H ATOM 754 H LYS A 52 11.609 -9.573 4.799 1.00 0.00 H ATOM 755 N PRO A 53 10.705 -12.219 4.990 1.00 0.00 N ATOM 756 CA PRO A 53 9.875 -13.323 5.489 1.00 0.00 C ATOM 757 C PRO A 53 8.357 -13.117 5.334 1.00 0.00 C ATOM 758 O PRO A 53 7.617 -14.086 5.486 1.00 0.00 O ATOM 759 CB PRO A 53 10.278 -13.513 6.956 1.00 0.00 C ATOM 760 CG PRO A 53 10.784 -12.137 7.376 1.00 0.00 C ATOM 761 CD PRO A 53 11.416 -11.589 6.100 1.00 0.00 C ATOM 762 HA PRO A 53 10.059 -14.212 4.886 1.00 0.00 H ATOM 763 HD3 PRO A 53 11.302 -10.506 6.056 1.00 0.00 H ATOM 764 HD2 PRO A 53 12.475 -11.843 6.063 1.00 0.00 H ATOM 765 HG3 PRO A 53 11.523 -12.219 8.173 1.00 0.00 H ATOM 766 HG2 PRO A 53 9.962 -11.503 7.708 1.00 0.00 H ATOM 767 HB2 PRO A 53 9.421 -13.812 7.559 1.00 0.00 H ATOM 768 HB3 PRO A 53 11.065 -14.261 7.049 1.00 0.00 H ATOM 769 N TYR A 54 7.882 -11.896 5.026 1.00 0.00 N ATOM 770 CA TYR A 54 6.470 -11.632 4.702 1.00 0.00 C ATOM 771 C TYR A 54 6.266 -10.341 3.883 1.00 0.00 C ATOM 772 O TYR A 54 5.581 -10.366 2.865 1.00 0.00 O ATOM 773 CB TYR A 54 5.608 -11.621 5.989 1.00 0.00 C ATOM 774 CG TYR A 54 5.810 -10.426 6.907 1.00 0.00 C ATOM 775 CD1 TYR A 54 6.967 -10.326 7.705 1.00 0.00 C ATOM 776 CD2 TYR A 54 4.866 -9.379 6.906 1.00 0.00 C ATOM 777 CE1 TYR A 54 7.222 -9.153 8.441 1.00 0.00 C ATOM 778 CE2 TYR A 54 5.108 -8.217 7.658 1.00 0.00 C ATOM 779 CZ TYR A 54 6.302 -8.083 8.393 1.00 0.00 C ATOM 780 OH TYR A 54 6.597 -6.892 8.981 1.00 0.00 O ATOM 781 HA TYR A 54 6.138 -12.450 4.063 1.00 0.00 H ATOM 782 HB3 TYR A 54 5.841 -12.522 6.556 1.00 0.00 H ATOM 783 HB2 TYR A 54 4.560 -11.641 5.691 1.00 0.00 H ATOM 784 HD2 TYR A 54 3.950 -9.471 6.323 1.00 0.00 H ATOM 785 HE2 TYR A 54 4.369 -7.416 7.673 1.00 0.00 H ATOM 786 HE1 TYR A 54 8.126 -9.071 9.045 1.00 0.00 H ATOM 787 HD1 TYR A 54 7.667 -11.160 7.753 1.00 0.00 H ATOM 788 HH TYR A 54 6.657 -6.189 8.287 1.00 0.00 H ATOM 789 H TYR A 54 8.547 -11.097 5.016 1.00 0.00 H ATOM 790 N GLU A 55 6.827 -9.210 4.334 1.00 0.00 N ATOM 791 CA GLU A 55 6.492 -7.873 3.827 1.00 0.00 C ATOM 792 C GLU A 55 7.147 -7.542 2.471 1.00 0.00 C ATOM 793 O GLU A 55 8.253 -7.000 2.400 1.00 0.00 O ATOM 794 CB GLU A 55 6.805 -6.808 4.907 1.00 0.00 C ATOM 795 CG GLU A 55 5.618 -5.875 5.175 1.00 0.00 C ATOM 796 CD GLU A 55 5.967 -4.856 6.263 1.00 0.00 C ATOM 797 OE1 GLU A 55 5.822 -5.179 7.463 1.00 0.00 O ATOM 798 OE2 GLU A 55 6.381 -3.726 5.912 1.00 0.00 O ATOM 799 HA GLU A 55 5.421 -7.863 3.623 1.00 0.00 H ATOM 800 HB2 GLU A 55 7.066 -7.317 5.835 1.00 0.00 H ATOM 801 HB3 GLU A 55 7.652 -6.209 4.572 1.00 0.00 H ATOM 802 HG2 GLU A 55 5.364 -5.346 4.257 1.00 0.00 H ATOM 803 HG3 GLU A 55 4.763 -6.467 5.500 1.00 0.00 H ATOM 804 H GLU A 55 7.541 -9.284 5.087 1.00 0.00 H ATOM 805 N GLU A 56 6.440 -7.827 1.373 1.00 0.00 N ATOM 806 CA GLU A 56 6.629 -7.090 0.120 1.00 0.00 C ATOM 807 C GLU A 56 6.239 -5.622 0.343 1.00 0.00 C ATOM 808 O GLU A 56 5.127 -5.352 0.805 1.00 0.00 O ATOM 809 CB GLU A 56 5.811 -7.747 -1.009 1.00 0.00 C ATOM 810 CG GLU A 56 5.874 -7.017 -2.369 1.00 0.00 C ATOM 811 CD GLU A 56 4.834 -5.894 -2.562 1.00 0.00 C ATOM 812 OE1 GLU A 56 5.251 -4.765 -2.920 1.00 0.00 O ATOM 813 OE2 GLU A 56 3.627 -6.173 -2.446 1.00 0.00 O ATOM 814 HA GLU A 56 7.675 -7.121 -0.186 1.00 0.00 H ATOM 815 HB2 GLU A 56 6.184 -8.761 -1.151 1.00 0.00 H ATOM 816 HB3 GLU A 56 4.768 -7.786 -0.693 1.00 0.00 H ATOM 817 HG2 GLU A 56 6.867 -6.578 -2.471 1.00 0.00 H ATOM 818 HG3 GLU A 56 5.722 -7.756 -3.156 1.00 0.00 H ATOM 819 H GLU A 56 5.737 -8.592 1.409 1.00 0.00 H ATOM 820 N VAL A 57 7.166 -4.692 0.054 1.00 0.00 N ATOM 821 CA VAL A 57 6.903 -3.250 0.110 1.00 0.00 C ATOM 822 C VAL A 57 7.534 -2.503 -1.077 1.00 0.00 C ATOM 823 O VAL A 57 8.417 -1.655 -0.931 1.00 0.00 O ATOM 824 CB VAL A 57 7.252 -2.610 1.474 1.00 0.00 C ATOM 825 CG1 VAL A 57 6.351 -1.391 1.641 1.00 0.00 C ATOM 826 CG2 VAL A 57 7.024 -3.487 2.711 1.00 0.00 C ATOM 827 HA VAL A 57 5.823 -3.139 0.015 1.00 0.00 H ATOM 828 HB VAL A 57 8.322 -2.403 1.436 1.00 0.00 H ATOM 829 HG11 VAL A 57 6.537 -0.689 0.828 1.00 0.00 H ATOM 830 HG12 VAL A 57 5.308 -1.706 1.619 1.00 0.00 H ATOM 831 HG13 VAL A 57 6.567 -0.909 2.595 1.00 0.00 H ATOM 832 HG21 VAL A 57 5.972 -3.765 2.769 1.00 0.00 H ATOM 833 HG22 VAL A 57 7.635 -4.386 2.635 1.00 0.00 H ATOM 834 HG23 VAL A 57 7.304 -2.931 3.606 1.00 0.00 H ATOM 835 H VAL A 57 8.116 -5.011 -0.223 1.00 0.00 H ATOM 836 N THR A 58 7.046 -2.821 -2.277 1.00 0.00 N ATOM 837 CA THR A 58 7.323 -2.106 -3.529 1.00 0.00 C ATOM 838 C THR A 58 6.705 -0.699 -3.547 1.00 0.00 C ATOM 839 O THR A 58 6.023 -0.271 -2.613 1.00 0.00 O ATOM 840 CB THR A 58 6.835 -2.905 -4.756 1.00 0.00 C ATOM 841 OG1 THR A 58 5.445 -3.143 -4.668 1.00 0.00 O ATOM 842 CG2 THR A 58 7.596 -4.218 -4.954 1.00 0.00 C ATOM 843 HA THR A 58 8.406 -1.999 -3.584 1.00 0.00 H ATOM 844 HB THR A 58 7.040 -2.292 -5.633 1.00 0.00 H ATOM 845 HG1 THR A 58 5.251 -3.662 -3.847 1.00 0.00 H ATOM 846 HG23 THR A 58 8.664 -4.011 -5.019 1.00 0.00 H ATOM 847 HG21 THR A 58 7.404 -4.879 -4.109 1.00 0.00 H ATOM 848 HG22 THR A 58 7.260 -4.696 -5.874 1.00 0.00 H ATOM 849 H THR A 58 6.415 -3.646 -2.330 1.00 0.00 H ATOM 850 N CYS A 59 6.960 0.031 -4.637 1.00 0.00 N ATOM 851 CA CYS A 59 6.730 1.466 -4.771 1.00 0.00 C ATOM 852 C CYS A 59 6.013 1.842 -6.076 1.00 0.00 C ATOM 853 O CYS A 59 5.928 1.035 -7.008 1.00 0.00 O ATOM 854 CB CYS A 59 8.109 2.125 -4.713 1.00 0.00 C ATOM 855 SG CYS A 59 8.894 2.034 -3.085 1.00 0.00 S ATOM 856 HA CYS A 59 6.072 1.807 -3.972 1.00 0.00 H ATOM 857 HB2 CYS A 59 8.000 3.175 -4.984 1.00 0.00 H ATOM 858 HB3 CYS A 59 8.758 1.630 -5.436 1.00 0.00 H ATOM 859 H CYS A 59 7.356 -0.466 -5.460 1.00 0.00 H ATOM 860 N CYS A 60 5.579 3.104 -6.173 1.00 0.00 N ATOM 861 CA CYS A 60 5.516 3.798 -7.460 1.00 0.00 C ATOM 862 C CYS A 60 6.145 5.196 -7.335 1.00 0.00 C ATOM 863 O CYS A 60 6.002 5.853 -6.307 1.00 0.00 O ATOM 864 CB CYS A 60 4.088 3.849 -8.003 1.00 0.00 C ATOM 865 SG CYS A 60 4.077 4.034 -9.805 1.00 0.00 S ATOM 866 HA CYS A 60 6.097 3.234 -8.190 1.00 0.00 H ATOM 867 HB2 CYS A 60 3.567 4.696 -7.555 1.00 0.00 H ATOM 868 HB3 CYS A 60 3.573 2.926 -7.737 1.00 0.00 H ATOM 869 H CYS A 60 5.279 3.604 -5.312 1.00 0.00 H ATOM 870 N SER A 61 6.874 5.607 -8.378 1.00 0.00 N ATOM 871 CA SER A 61 7.775 6.764 -8.393 1.00 0.00 C ATOM 872 C SER A 61 7.152 8.054 -8.936 1.00 0.00 C ATOM 873 O SER A 61 7.811 9.092 -8.911 1.00 0.00 O ATOM 874 CB SER A 61 9.006 6.401 -9.231 1.00 0.00 C ATOM 875 OG SER A 61 8.602 5.897 -10.492 1.00 0.00 O ATOM 876 HA SER A 61 8.029 6.978 -7.355 1.00 0.00 H ATOM 877 HB2 SER A 61 9.588 5.642 -8.708 1.00 0.00 H ATOM 878 HB3 SER A 61 9.619 7.290 -9.377 1.00 0.00 H ATOM 879 HG SER A 61 9.403 5.666 -11.026 1.00 0.00 H ATOM 880 H SER A 61 6.795 5.057 -9.257 1.00 0.00 H ATOM 881 N THR A 62 5.904 8.016 -9.417 1.00 0.00 N ATOM 882 CA THR A 62 5.176 9.175 -9.953 1.00 0.00 C ATOM 883 C THR A 62 3.769 9.282 -9.345 1.00 0.00 C ATOM 884 O THR A 62 3.381 8.487 -8.486 1.00 0.00 O ATOM 885 CB THR A 62 5.139 9.162 -11.497 1.00 0.00 C ATOM 886 OG1 THR A 62 4.431 8.048 -11.977 1.00 0.00 O ATOM 887 CG2 THR A 62 6.529 9.138 -12.138 1.00 0.00 C ATOM 888 HA THR A 62 5.723 10.070 -9.658 1.00 0.00 H ATOM 889 HB THR A 62 4.642 10.092 -11.775 1.00 0.00 H ATOM 890 HG1 THR A 62 4.423 8.065 -12.967 1.00 0.00 H ATOM 891 HG23 THR A 62 7.106 9.993 -11.785 1.00 0.00 H ATOM 892 HG21 THR A 62 7.039 8.215 -11.862 1.00 0.00 H ATOM 893 HG22 THR A 62 6.429 9.189 -13.222 1.00 0.00 H ATOM 894 H THR A 62 5.413 7.099 -9.411 1.00 0.00 H ATOM 895 N ASP A 63 3.023 10.319 -9.733 1.00 0.00 N ATOM 896 CA ASP A 63 1.719 10.635 -9.153 1.00 0.00 C ATOM 897 C ASP A 63 0.653 9.557 -9.461 1.00 0.00 C ATOM 898 O ASP A 63 0.691 8.885 -10.489 1.00 0.00 O ATOM 899 CB ASP A 63 1.308 12.037 -9.637 1.00 0.00 C ATOM 900 CG ASP A 63 0.142 12.637 -8.848 1.00 0.00 C ATOM 901 OD1 ASP A 63 -0.124 12.184 -7.710 1.00 0.00 O ATOM 902 OD2 ASP A 63 -0.561 13.515 -9.399 1.00 0.00 O ATOM 903 HA ASP A 63 1.795 10.637 -8.066 1.00 0.00 H ATOM 904 HB2 ASP A 63 2.167 12.701 -9.542 1.00 0.00 H ATOM 905 HB3 ASP A 63 1.017 11.969 -10.685 1.00 0.00 H ATOM 906 H ASP A 63 3.389 10.934 -10.487 1.00 0.00 H ATOM 907 N LYS A 64 -0.321 9.416 -8.548 1.00 0.00 N ATOM 908 CA LYS A 64 -1.437 8.437 -8.463 1.00 0.00 C ATOM 909 C LYS A 64 -1.110 6.938 -8.627 1.00 0.00 C ATOM 910 O LYS A 64 -1.881 6.138 -8.098 1.00 0.00 O ATOM 911 CB LYS A 64 -2.611 8.832 -9.400 1.00 0.00 C ATOM 912 CG LYS A 64 -3.586 9.910 -8.871 1.00 0.00 C ATOM 913 CD LYS A 64 -2.826 11.177 -8.492 1.00 0.00 C ATOM 914 CE LYS A 64 -3.614 12.426 -8.124 1.00 0.00 C ATOM 915 NZ LYS A 64 -2.639 13.492 -7.782 1.00 0.00 N ATOM 916 HA LYS A 64 -1.720 8.517 -7.413 1.00 0.00 H ATOM 917 HB2 LYS A 64 -2.181 9.202 -10.331 1.00 0.00 H ATOM 918 HB3 LYS A 64 -3.191 7.931 -9.602 1.00 0.00 H ATOM 919 HG2 LYS A 64 -4.315 10.147 -9.646 1.00 0.00 H ATOM 920 HG3 LYS A 64 -4.104 9.526 -7.992 1.00 0.00 H ATOM 921 HD2 LYS A 64 -2.199 10.930 -7.635 1.00 0.00 H ATOM 922 HD3 LYS A 64 -2.193 11.436 -9.341 1.00 0.00 H ATOM 923 HE2 LYS A 64 -4.256 12.221 -7.267 1.00 0.00 H ATOM 924 HE3 LYS A 64 -4.227 12.741 -8.969 1.00 0.00 H ATOM 925 HZ1 LYS A 64 -2.056 13.182 -6.978 1.00 0.00 H ATOM 926 HZ2 LYS A 64 -2.029 13.678 -8.603 1.00 0.00 H ATOM 927 HZ3 LYS A 64 -3.152 14.360 -7.526 1.00 0.00 H ATOM 928 H LYS A 64 -0.290 10.106 -7.771 1.00 0.00 H ATOM 929 N CYS A 65 -0.014 6.532 -9.281 1.00 0.00 N ATOM 930 CA CYS A 65 0.315 5.161 -9.711 1.00 0.00 C ATOM 931 C CYS A 65 0.669 4.150 -8.596 1.00 0.00 C ATOM 932 O CYS A 65 1.037 3.008 -8.872 1.00 0.00 O ATOM 933 CB CYS A 65 1.431 5.241 -10.758 1.00 0.00 C ATOM 934 SG CYS A 65 3.062 5.758 -10.162 1.00 0.00 S ATOM 935 HA CYS A 65 -0.606 4.749 -10.124 1.00 0.00 H ATOM 936 HB2 CYS A 65 1.117 5.951 -11.523 1.00 0.00 H ATOM 937 HB3 CYS A 65 1.539 4.252 -11.204 1.00 0.00 H ATOM 938 H CYS A 65 0.684 7.268 -9.512 1.00 0.00 H ATOM 939 N ASN A 66 0.512 4.538 -7.328 1.00 0.00 N ATOM 940 CA ASN A 66 0.782 3.743 -6.135 1.00 0.00 C ATOM 941 C ASN A 66 0.208 2.299 -6.102 1.00 0.00 C ATOM 942 O ASN A 66 0.934 1.440 -5.599 1.00 0.00 O ATOM 943 CB ASN A 66 0.285 4.556 -4.926 1.00 0.00 C ATOM 944 CG ASN A 66 0.756 4.102 -3.547 1.00 0.00 C ATOM 945 OD1 ASN A 66 0.406 4.718 -2.559 1.00 0.00 O ATOM 946 ND2 ASN A 66 1.531 3.045 -3.434 1.00 0.00 N ATOM 947 HA ASN A 66 1.858 3.566 -6.121 1.00 0.00 H ATOM 948 HB2 ASN A 66 0.614 5.586 -5.064 1.00 0.00 H ATOM 949 HB3 ASN A 66 -0.804 4.520 -4.930 1.00 0.00 H ATOM 950 HD22 ASN A 66 1.826 2.523 -4.284 1.00 0.00 H ATOM 951 HD21 ASN A 66 1.849 2.731 -2.495 1.00 0.00 H ATOM 952 H ASN A 66 0.162 5.505 -7.175 1.00 0.00 H ATOM 953 N PRO A 67 -1.052 2.008 -6.499 1.00 0.00 N ATOM 954 CA PRO A 67 -1.766 0.812 -6.032 1.00 0.00 C ATOM 955 C PRO A 67 -1.413 -0.502 -6.778 1.00 0.00 C ATOM 956 O PRO A 67 -0.338 -0.658 -7.354 1.00 0.00 O ATOM 957 CB PRO A 67 -3.247 1.217 -6.107 1.00 0.00 C ATOM 958 CG PRO A 67 -3.288 2.092 -7.350 1.00 0.00 C ATOM 959 CD PRO A 67 -1.994 2.885 -7.196 1.00 0.00 C ATOM 960 HA PRO A 67 -1.468 0.537 -5.020 1.00 0.00 H ATOM 961 HD3 PRO A 67 -1.601 3.159 -8.175 1.00 0.00 H ATOM 962 HD2 PRO A 67 -2.172 3.788 -6.612 1.00 0.00 H ATOM 963 HG3 PRO A 67 -4.160 2.746 -7.350 1.00 0.00 H ATOM 964 HG2 PRO A 67 -3.284 1.493 -8.261 1.00 0.00 H ATOM 965 HB2 PRO A 67 -3.889 0.343 -6.219 1.00 0.00 H ATOM 966 HB3 PRO A 67 -3.548 1.776 -5.221 1.00 0.00 H ATOM 967 N HIS A 68 -2.313 -1.484 -6.655 1.00 0.00 N ATOM 968 CA HIS A 68 -2.249 -2.918 -6.981 1.00 0.00 C ATOM 969 C HIS A 68 -3.442 -3.311 -7.901 1.00 0.00 C ATOM 970 O HIS A 68 -4.165 -2.406 -8.337 1.00 0.00 O ATOM 971 CB HIS A 68 -2.233 -3.651 -5.615 1.00 0.00 C ATOM 972 CG HIS A 68 -3.313 -3.234 -4.634 1.00 0.00 C ATOM 973 ND1 HIS A 68 -4.528 -3.861 -4.438 1.00 0.00 N ATOM 974 CD2 HIS A 68 -3.218 -2.215 -3.729 1.00 0.00 C ATOM 975 CE1 HIS A 68 -5.155 -3.235 -3.419 1.00 0.00 C ATOM 976 NE2 HIS A 68 -4.386 -2.216 -2.986 1.00 0.00 N ATOM 977 HA HIS A 68 -1.361 -3.195 -7.549 1.00 0.00 H ATOM 978 HB2 HIS A 68 -2.347 -4.718 -5.805 1.00 0.00 H ATOM 979 HB3 HIS A 68 -1.266 -3.468 -5.147 1.00 0.00 H ATOM 980 HD2 HIS A 68 -2.379 -1.529 -3.614 1.00 0.00 H ATOM 981 HE1 HIS A 68 -6.128 -3.510 -3.012 1.00 0.00 H ATOM 982 H HIS A 68 -3.224 -1.179 -6.256 1.00 0.00 H ATOM 983 N PRO A 69 -3.714 -4.604 -8.204 1.00 0.00 N ATOM 984 CA PRO A 69 -5.051 -5.052 -8.636 1.00 0.00 C ATOM 985 C PRO A 69 -6.084 -4.958 -7.490 1.00 0.00 C ATOM 986 O PRO A 69 -5.754 -5.267 -6.345 1.00 0.00 O ATOM 987 CB PRO A 69 -4.866 -6.503 -9.103 1.00 0.00 C ATOM 988 CG PRO A 69 -3.620 -6.979 -8.354 1.00 0.00 C ATOM 989 CD PRO A 69 -2.767 -5.712 -8.289 1.00 0.00 C ATOM 990 HA PRO A 69 -5.442 -4.419 -9.432 1.00 0.00 H ATOM 991 HD3 PRO A 69 -2.123 -5.731 -7.409 1.00 0.00 H ATOM 992 HD2 PRO A 69 -2.153 -5.620 -9.185 1.00 0.00 H ATOM 993 HG3 PRO A 69 -3.109 -7.770 -8.902 1.00 0.00 H ATOM 994 HG2 PRO A 69 -3.873 -7.335 -7.355 1.00 0.00 H ATOM 995 HB2 PRO A 69 -5.732 -7.109 -8.838 1.00 0.00 H ATOM 996 HB3 PRO A 69 -4.710 -6.546 -10.181 1.00 0.00 H ATOM 997 N LYS A 70 -7.314 -4.504 -7.791 1.00 0.00 N ATOM 998 CA LYS A 70 -8.433 -4.296 -6.839 1.00 0.00 C ATOM 999 C LYS A 70 -9.784 -4.067 -7.529 1.00 0.00 C ATOM 1000 O LYS A 70 -10.711 -4.845 -7.329 1.00 0.00 O ATOM 1001 CB LYS A 70 -8.149 -3.199 -5.771 1.00 0.00 C ATOM 1002 CG LYS A 70 -7.933 -1.724 -6.187 1.00 0.00 C ATOM 1003 CD LYS A 70 -6.801 -1.560 -7.197 1.00 0.00 C ATOM 1004 CE LYS A 70 -6.420 -0.120 -7.549 1.00 0.00 C ATOM 1005 NZ LYS A 70 -5.664 -0.111 -8.825 1.00 0.00 N ATOM 1006 HA LYS A 70 -8.507 -5.242 -6.302 1.00 0.00 H ATOM 1007 HB2 LYS A 70 -8.995 -3.208 -5.084 1.00 0.00 H ATOM 1008 HB3 LYS A 70 -7.248 -3.507 -5.240 1.00 0.00 H ATOM 1009 HG2 LYS A 70 -8.855 -1.347 -6.631 1.00 0.00 H ATOM 1010 HG3 LYS A 70 -7.695 -1.141 -5.297 1.00 0.00 H ATOM 1011 HD2 LYS A 70 -5.916 -2.049 -6.789 1.00 0.00 H ATOM 1012 HD3 LYS A 70 -7.100 -2.061 -8.118 1.00 0.00 H ATOM 1013 HE2 LYS A 70 -5.800 0.297 -6.755 1.00 0.00 H ATOM 1014 HE3 LYS A 70 -7.324 0.480 -7.656 1.00 0.00 H ATOM 1015 HZ1 LYS A 70 -4.802 -0.684 -8.720 1.00 0.00 H ATOM 1016 HZ2 LYS A 70 -6.257 -0.510 -9.581 1.00 0.00 H ATOM 1017 HZ3 LYS A 70 -5.404 0.867 -9.066 1.00 0.00 H ATOM 1018 H LYS A 70 -7.499 -4.276 -8.789 1.00 0.00 H ATOM 1019 N GLN A 71 -9.908 -3.000 -8.326 1.00 0.00 N ATOM 1020 CA GLN A 71 -11.159 -2.569 -8.962 1.00 0.00 C ATOM 1021 C GLN A 71 -11.521 -3.456 -10.162 1.00 0.00 C ATOM 1022 O GLN A 71 -11.379 -3.067 -11.322 1.00 0.00 O ATOM 1023 CB GLN A 71 -11.066 -1.076 -9.335 1.00 0.00 C ATOM 1024 CG GLN A 71 -11.197 -0.175 -8.084 1.00 0.00 C ATOM 1025 CD GLN A 71 -10.175 0.958 -7.990 1.00 0.00 C ATOM 1026 OE1 GLN A 71 -9.168 1.016 -8.685 1.00 0.00 O ATOM 1027 NE2 GLN A 71 -10.355 1.863 -7.046 1.00 0.00 N ATOM 1028 HA GLN A 71 -11.976 -2.686 -8.250 1.00 0.00 H ATOM 1029 HB2 GLN A 71 -10.103 -0.888 -9.809 1.00 0.00 H ATOM 1030 HB3 GLN A 71 -11.867 -0.834 -10.033 1.00 0.00 H ATOM 1031 HG2 GLN A 71 -12.193 0.268 -8.090 1.00 0.00 H ATOM 1032 HG3 GLN A 71 -11.086 -0.804 -7.201 1.00 0.00 H ATOM 1033 HE22 GLN A 71 -11.205 1.828 -6.447 1.00 0.00 H ATOM 1034 HE21 GLN A 71 -9.647 2.611 -6.901 1.00 0.00 H ATOM 1035 H GLN A 71 -9.055 -2.434 -8.509 1.00 0.00 H ATOM 1036 N ARG A 72 -12.015 -4.660 -9.858 1.00 0.00 N ATOM 1037 CA ARG A 72 -12.616 -5.612 -10.793 1.00 0.00 C ATOM 1038 C ARG A 72 -13.791 -6.317 -10.099 1.00 0.00 C ATOM 1039 O ARG A 72 -13.676 -6.626 -8.911 1.00 0.00 O ATOM 1040 CB ARG A 72 -11.524 -6.610 -11.234 1.00 0.00 C ATOM 1041 CG ARG A 72 -12.033 -7.641 -12.251 1.00 0.00 C ATOM 1042 CD ARG A 72 -10.938 -8.632 -12.662 1.00 0.00 C ATOM 1043 NE ARG A 72 -11.506 -9.705 -13.496 1.00 0.00 N ATOM 1044 CZ ARG A 72 -10.854 -10.721 -14.052 1.00 0.00 C ATOM 1045 NH1 ARG A 72 -9.557 -10.863 -13.928 1.00 0.00 N ATOM 1046 NH2 ARG A 72 -11.512 -11.620 -14.743 1.00 0.00 N ATOM 1047 HA ARG A 72 -13.005 -5.111 -11.680 1.00 0.00 H ATOM 1048 HB2 ARG A 72 -10.704 -6.052 -11.685 1.00 0.00 H ATOM 1049 HB3 ARG A 72 -11.160 -7.140 -10.354 1.00 0.00 H ATOM 1050 HG2 ARG A 72 -12.860 -8.195 -11.807 1.00 0.00 H ATOM 1051 HG3 ARG A 72 -12.384 -7.116 -13.139 1.00 0.00 H ATOM 1052 HD2 ARG A 72 -10.494 -9.069 -11.768 1.00 0.00 H ATOM 1053 HD3 ARG A 72 -10.170 -8.105 -13.228 1.00 0.00 H ATOM 1054 HE ARG A 72 -12.531 -9.663 -13.669 1.00 0.00 H ATOM 1055 HH12 ARG A 72 -9.077 -11.670 -14.376 1.00 0.00 H ATOM 1056 HH11 ARG A 72 -9.008 -10.169 -13.382 1.00 0.00 H ATOM 1057 HH22 ARG A 72 -11.003 -12.416 -15.179 1.00 0.00 H ATOM 1058 HH21 ARG A 72 -12.543 -11.538 -14.855 1.00 0.00 H ATOM 1059 H ARG A 72 -11.968 -4.948 -8.860 1.00 0.00 H ATOM 1060 N PRO A 73 -14.891 -6.643 -10.810 1.00 0.00 N ATOM 1061 CA PRO A 73 -15.927 -7.538 -10.295 1.00 0.00 C ATOM 1062 C PRO A 73 -15.353 -8.947 -10.054 1.00 0.00 C ATOM 1063 O PRO A 73 -15.200 -9.739 -10.982 1.00 0.00 O ATOM 1064 CB PRO A 73 -17.059 -7.509 -11.329 1.00 0.00 C ATOM 1065 CG PRO A 73 -16.360 -7.108 -12.627 1.00 0.00 C ATOM 1066 CD PRO A 73 -15.242 -6.188 -12.148 1.00 0.00 C ATOM 1067 HA PRO A 73 -16.309 -7.221 -9.325 1.00 0.00 H ATOM 1068 HD3 PRO A 73 -14.380 -6.262 -12.811 1.00 0.00 H ATOM 1069 HD2 PRO A 73 -15.588 -5.155 -12.118 1.00 0.00 H ATOM 1070 HG3 PRO A 73 -17.043 -6.580 -13.293 1.00 0.00 H ATOM 1071 HG2 PRO A 73 -15.956 -7.981 -13.140 1.00 0.00 H ATOM 1072 HB2 PRO A 73 -17.522 -8.491 -11.425 1.00 0.00 H ATOM 1073 HB3 PRO A 73 -17.817 -6.776 -11.054 1.00 0.00 H ATOM 1074 N GLY A 74 -14.998 -9.236 -8.797 1.00 0.00 N ATOM 1075 CA GLY A 74 -14.415 -10.508 -8.375 1.00 0.00 C ATOM 1076 C GLY A 74 -14.898 -10.911 -6.992 1.00 0.00 C ATOM 1077 O GLY A 74 -14.145 -11.558 -6.258 1.00 0.00 O ATOM 1078 HA3 GLY A 74 -13.329 -10.412 -8.357 1.00 0.00 H ATOM 1079 HA2 GLY A 74 -14.698 -11.282 -9.089 1.00 0.00 H ATOM 1080 H GLY A 74 -15.147 -8.506 -8.071 1.00 0.00 H TER 1081 GLY A 74 HETATM 1082 N HIS A 1 -15.146 -4.869 4.428 1.00 0.24 N HETATM 1083 CA HIS A 1 -14.555 -3.540 4.462 1.00 0.07 C HETATM 1084 CB HIS A 1 -15.147 -2.717 5.608 1.00 0.03 C HETATM 1085 CG HIS A 1 -14.278 -1.562 6.048 1.00 0.00 C HETATM 1086 ND1 HIS A 1 -13.963 -1.321 7.373 1.00 -0.33 N HETATM 1087 CE1 HIS A 1 -13.189 -0.250 7.433 1.00 0.09 C HETATM 1088 NE2 HIS A 1 -13.006 0.206 6.163 1.00 -0.28 N HETATM 1089 CD2 HIS A 1 -13.661 -0.586 5.323 1.00 0.03 C HETATM 1090 H7 HIS A 1 -13.699 -0.475 4.240 1.00 0.07 H HETATM 1091 H9 HIS A 1 -12.450 1.031 5.897 1.00 0.24 H HETATM 1092 H8 HIS A 1 -12.772 0.189 8.338 1.00 0.12 H HETATM 1093 H5 HIS A 1 -15.299 -3.383 6.470 1.00 0.05 H HETATM 1094 H6 HIS A 1 -16.117 -2.315 5.280 1.00 0.05 H HETATM 1095 C HIS A 1 -13.035 -3.658 4.543 1.00 0.23 C HETATM 1096 O HIS A 1 -12.476 -3.846 5.622 1.00 -0.39 O HETATM 1097 N HIS A 1 -12.402 -3.539 3.382 1.00 -0.26 N HETATM 1098 H10 HIS A 1 -12.930 -3.385 2.547 1.00 0.19 H HETATM 1099 CA HIS A 1 -10.953 -3.629 3.306 1.00 0.13 C HETATM 1100 CB HIS A 1 -10.470 -5.034 3.671 1.00 -0.01 C HETATM 1101 CG HIS A 1 -9.906 -5.070 5.092 1.00 -0.02 C HETATM 1102 CD HIS A 1 -8.388 -5.259 5.076 1.00 0.06 C HETATM 1103 NE HIS A 1 -7.799 -4.747 6.336 1.00 -0.27 N HETATM 1104 CZ HIS A 1 -7.889 -3.463 6.739 1.00 0.29 C HETATM 1105 NH2 HIS A 1 -7.327 -3.114 7.882 1.00 -0.28 N HETATM 1106 H21 HIS A 1 -6.828 -3.817 8.446 1.00 0.26 H HETATM 1107 H22 HIS A 1 -7.388 -2.139 8.209 1.00 0.26 H HETATM 1108 NH1 HIS A 1 -8.545 -2.549 5.994 1.00 -0.28 N HETATM 1109 H19 HIS A 1 -8.606 -1.572 6.314 1.00 0.26 H HETATM 1110 H20 HIS A 1 -8.985 -2.829 5.106 1.00 0.26 H HETATM 1111 H18 HIS A 1 -7.292 -5.410 6.939 1.00 0.26 H HETATM 1112 H16 HIS A 1 -7.962 -4.708 4.225 1.00 0.07 H HETATM 1113 H17 HIS A 1 -8.155 -6.329 4.974 1.00 0.07 H HETATM 1114 H14 HIS A 1 -10.366 -5.905 5.641 1.00 0.03 H HETATM 1115 H15 HIS A 1 -10.145 -4.123 5.598 1.00 0.03 H HETATM 1116 H12 HIS A 1 -9.684 -5.338 2.965 1.00 0.03 H HETATM 1117 H13 HIS A 1 -11.316 -5.734 3.602 1.00 0.03 H HETATM 1118 C HIS A 1 -10.473 -3.281 1.897 1.00 0.20 C HETATM 1119 O HIS A 1 -11.277 -3.192 0.968 1.00 -0.39 O HETATM 1120 N HIS A 1 -9.167 -3.091 1.780 1.00 -0.26 N HETATM 1121 H23 HIS A 1 -8.583 -3.181 2.587 1.00 0.19 H HETATM 1122 CA HIS A 1 -8.570 -2.754 0.500 1.00 0.14 C HETATM 1123 CB HIS A 1 -7.785 -1.462 0.730 1.00 0.02 C HETATM 1124 CG HIS A 1 -8.028 -0.820 2.095 1.00 -0.05 C HETATM 1125 CD1 HIS A 1 -7.328 -1.262 3.200 1.00 -0.07 C HETATM 1126 CE1 HIS A 1 -7.555 -0.658 4.487 1.00 -0.04 C HETATM 1127 CZ HIS A 1 -8.470 0.348 4.577 1.00 0.08 C HETATM 1128 CE2 HIS A 1 -9.172 0.807 3.512 1.00 -0.04 C HETATM 1129 CD2 HIS A 1 -8.945 0.204 2.223 1.00 -0.07 C HETATM 1130 H28 HIS A 1 -9.493 0.554 1.356 1.00 0.05 H HETATM 1131 H30 HIS A 1 -9.889 1.611 3.628 1.00 0.05 H HETATM 1132 OH HIS A 1 -8.681 0.920 5.792 1.00 -0.34 O HETATM 1133 H31 HIS A 1 -8.473 1.846 5.745 1.00 0.25 H HETATM 1134 H29 HIS A 1 -7.012 -0.995 5.362 1.00 0.05 H HETATM 1135 H27 HIS A 1 -6.607 -2.065 3.098 1.00 0.05 H HETATM 1136 H25 HIS A 1 -8.073 -0.740 -0.048 1.00 0.05 H HETATM 1137 H26 HIS A 1 -6.712 -1.689 0.641 1.00 0.05 H HETATM 1138 C HIS A 1 -7.608 -3.848 0.036 1.00 0.21 C HETATM 1139 O HIS A 1 -6.473 -3.564 -0.341 1.00 -0.39 O HETATM 1140 N HIS A 1 -8.097 -5.081 0.081 1.00 -0.26 N HETATM 1141 H32 HIS A 1 -9.033 -5.229 0.400 1.00 0.19 H HETATM 1142 CA HIS A 1 -7.292 -6.217 -0.326 1.00 0.14 C HETATM 1143 CB HIS A 1 -8.204 -7.441 -0.211 1.00 0.02 C HETATM 1144 CG HIS A 1 -7.974 -8.271 1.051 1.00 -0.05 C HETATM 1145 CD1 HIS A 1 -8.635 -7.949 2.221 1.00 -0.07 C HETATM 1146 CE1 HIS A 1 -8.415 -8.732 3.410 1.00 -0.04 C HETATM 1147 CZ HIS A 1 -7.557 -9.783 3.348 1.00 0.08 C HETATM 1148 CE2 HIS A 1 -6.892 -10.128 2.212 1.00 -0.04 C HETATM 1149 CD2 HIS A 1 -7.109 -9.347 1.020 1.00 -0.07 C HETATM 1150 H37 HIS A 1 -6.594 -9.604 0.101 1.00 0.05 H HETATM 1151 H39 HIS A 1 -6.213 -10.973 2.204 1.00 0.05 H HETATM 1152 OH HIS A 1 -7.352 -10.523 4.470 1.00 -0.34 O HETATM 1153 H40 HIS A 1 -6.433 -10.489 4.707 1.00 0.25 H HETATM 1154 H38 HIS A 1 -8.924 -8.487 4.335 1.00 0.05 H HETATM 1155 H36 HIS A 1 -9.319 -7.108 2.244 1.00 0.05 H HETATM 1156 H34 HIS A 1 -8.030 -8.085 -1.085 1.00 0.05 H HETATM 1157 H35 HIS A 1 -9.248 -7.096 -0.212 1.00 0.05 H HETATM 1158 C HIS A 1 -6.836 -6.074 -1.781 1.00 0.21 C HETATM 1159 O HIS A 1 -6.921 -4.990 -2.355 1.00 -0.39 O HETATM 1160 N HIS A 1 -6.362 -7.182 -2.333 1.00 -0.26 N HETATM 1161 H41 HIS A 1 -6.328 -8.025 -1.796 1.00 0.19 H HETATM 1162 CA HIS A 1 -5.891 -7.190 -3.706 1.00 0.13 C HETATM 1163 CB HIS A 1 -4.502 -7.829 -3.806 1.00 0.01 C HETATM 1164 CG HIS A 1 -4.602 -9.357 -3.803 1.00 0.05 C HETATM 1165 CD HIS A 1 -3.910 -9.951 -5.031 1.00 0.23 C HETATM 1166 O2 HIS A 1 -4.728 -10.285 -6.025 1.00 -0.29 O HETATM 1167 H47 HIS A 1 -5.623 -10.084 -5.779 1.00 0.25 H HETATM 1168 O1 HIS A 1 -2.698 -10.088 -5.046 1.00 -0.37 O HETATM 1169 H45 HIS A 1 -5.663 -9.649 -3.811 1.00 0.05 H HETATM 1170 H46 HIS A 1 -4.121 -9.748 -2.894 1.00 0.05 H HETATM 1171 H43 HIS A 1 -3.894 -7.506 -2.948 1.00 0.03 H HETATM 1172 H44 HIS A 1 -4.021 -7.501 -4.739 1.00 0.03 H HETATM 1173 C HIS A 1 -6.894 -7.919 -4.606 1.00 0.20 C HETATM 1174 O HIS A 1 -6.504 -8.663 -5.499 1.00 -0.39 O HETATM 1175 N HIS A 1 -8.168 -7.671 -4.335 1.00 -0.26 N HETATM 1176 H48 HIS A 1 -8.402 -7.048 -3.588 1.00 0.19 H HETATM 1177 CA HIS A 1 -9.230 -8.293 -5.109 1.00 0.15 C HETATM 1178 CB HIS A 1 -9.633 -9.641 -4.507 1.00 0.08 C HETATM 1179 OG HIS A 1 -10.857 -10.123 -5.053 1.00 -0.39 O HETATM 1180 H52 HIS A 1 -11.550 -9.498 -4.874 1.00 0.21 H HETATM 1181 H50 HIS A 1 -9.751 -9.524 -3.420 1.00 0.06 H HETATM 1182 H51 HIS A 1 -8.839 -10.374 -4.713 1.00 0.06 H HETATM 1183 C HIS A 1 -10.439 -7.360 -5.178 1.00 0.21 C HETATM 1184 O HIS A 1 -11.420 -7.659 -5.859 1.00 -0.39 O HETATM 1185 N HIS A 1 -10.331 -6.247 -4.468 1.00 -0.26 N HETATM 1186 H53 HIS A 1 -9.498 -6.077 -3.942 1.00 0.19 H HETATM 1187 CA HIS A 1 -11.406 -5.268 -4.442 1.00 0.15 C HETATM 1188 CB HIS A 1 -12.664 -5.849 -3.794 1.00 0.08 C HETATM 1189 OG HIS A 1 -13.636 -4.845 -3.518 1.00 -0.39 O HETATM 1190 H57 HIS A 1 -14.399 -5.246 -3.118 1.00 0.21 H HETATM 1191 H55 HIS A 1 -12.383 -6.340 -2.850 1.00 0.06 H HETATM 1192 H56 HIS A 1 -13.104 -6.591 -4.476 1.00 0.06 H HETATM 1193 C HIS A 1 -10.953 -4.015 -3.689 1.00 0.21 C HETATM 1194 O HIS A 1 -9.924 -4.029 -3.013 1.00 -0.39 O HETATM 1195 N HIS A 1 -11.740 -2.960 -3.835 1.00 -0.26 N HETATM 1196 H58 HIS A 1 -12.558 -3.031 -4.406 1.00 0.19 H HETATM 1197 CA HIS A 1 -11.434 -1.701 -3.179 1.00 0.13 C HETATM 1198 CB HIS A 1 -10.969 -0.663 -4.202 1.00 -0.01 C HETATM 1199 CG HIS A 1 -10.157 0.511 -3.647 1.00 -0.04 C HETATM 1200 CD1 HIS A 1 -11.074 1.547 -2.995 1.00 -0.06 C HETATM 1201 H63 HIS A 1 -10.469 2.378 -2.605 1.00 0.02 H HETATM 1202 H64 HIS A 1 -11.628 1.078 -2.169 1.00 0.02 H HETATM 1203 H65 HIS A 1 -11.784 1.930 -3.742 1.00 0.02 H HETATM 1204 CD2 HIS A 1 -9.072 0.021 -2.688 1.00 -0.06 C HETATM 1205 H66 HIS A 1 -8.439 -0.720 -3.198 1.00 0.02 H HETATM 1206 H67 HIS A 1 -9.542 -0.443 -1.808 1.00 0.02 H HETATM 1207 H68 HIS A 1 -8.454 0.873 -2.368 1.00 0.02 H HETATM 1208 H62 HIS A 1 -9.654 1.000 -4.494 1.00 0.03 H HETATM 1209 H60 HIS A 1 -11.863 -0.251 -4.694 1.00 0.03 H HETATM 1210 H61 HIS A 1 -10.346 -1.180 -4.947 1.00 0.03 H HETATM 1211 C HIS A 1 -12.642 -1.253 -2.352 1.00 0.20 C HETATM 1212 O HIS A 1 -12.500 -0.486 -1.402 1.00 -0.39 O HETATM 1213 N HIS A 1 -13.803 -1.755 -2.745 1.00 -0.26 N HETATM 1214 H69 HIS A 1 -13.832 -2.376 -3.529 1.00 0.19 H HETATM 1215 CA HIS A 1 -15.037 -1.415 -2.051 1.00 0.13 C HETATM 1216 CB HIS A 1 -16.241 -1.526 -2.990 1.00 0.01 C HETATM 1217 CG HIS A 1 -15.940 -0.879 -4.344 1.00 0.05 C HETATM 1218 CD HIS A 1 -15.592 0.601 -4.178 1.00 0.23 C HETATM 1219 O2 HIS A 1 -16.635 1.414 -4.034 1.00 -0.29 O HETATM 1220 H75 HIS A 1 -16.572 1.863 -3.200 1.00 0.25 H HETATM 1221 O1 HIS A 1 -14.425 0.957 -4.184 1.00 -0.37 O HETATM 1222 H73 HIS A 1 -16.825 -0.970 -4.991 1.00 0.05 H HETATM 1223 H74 HIS A 1 -15.090 -1.399 -4.810 1.00 0.05 H HETATM 1224 H71 HIS A 1 -17.103 -1.018 -2.532 1.00 0.03 H HETATM 1225 H72 HIS A 1 -16.481 -2.588 -3.144 1.00 0.03 H HETATM 1226 C HIS A 1 -15.217 -2.308 -0.822 1.00 0.21 C HETATM 1227 O HIS A 1 -14.860 -3.483 -0.845 1.00 -0.39 O HETATM 1228 N HIS A 1 -15.782 -1.695 0.253 1.00 -0.25 N HETATM 1229 CA HIS A 1 -16.015 -2.420 1.492 1.00 0.13 C HETATM 1230 H76 HIS A 1 -15.128 -3.017 1.750 1.00 0.08 H HETATM 1231 C HIS A 1 -17.208 -3.367 1.356 1.00 0.20 C HETATM 1232 O HIS A 1 -17.845 -3.718 2.349 1.00 -0.39 O HETATM 1233 N HIS A 1 -17.477 -3.760 0.118 1.00 -0.26 N HETATM 1234 H83 HIS A 1 -16.909 -3.432 -0.637 1.00 0.19 H HETATM 1235 CA HIS A 1 -18.583 -4.659 -0.158 1.00 0.14 C HETATM 1236 CB HIS A 1 -19.700 -3.937 -0.920 1.00 0.00 C HETATM 1237 CG HIS A 1 -21.110 -4.359 -0.499 1.00 -0.04 C HETATM 1238 CD1 HIS A 1 -21.794 -5.444 -0.882 1.00 0.02 C HETATM 1239 NE1 HIS A 1 -23.043 -5.488 -0.292 1.00 -0.29 N HETATM 1240 CE2 HIS A 1 -23.161 -4.364 0.514 1.00 0.06 C HETATM 1241 CD2 HIS A 1 -21.984 -3.652 0.405 1.00 -0.02 C HETATM 1242 CE3 HIS A 1 -21.790 -2.447 1.108 1.00 -0.07 C HETATM 1243 CZ3 HIS A 1 -22.868 -2.055 1.907 1.00 -0.08 C HETATM 1244 CH2 HIS A 1 -24.063 -2.760 2.025 1.00 -0.08 C HETATM 1245 CZ2 HIS A 1 -24.234 -3.958 1.317 1.00 -0.04 C HETATM 1246 H90 HIS A 1 -25.147 -4.538 1.387 1.00 0.05 H HETATM 1247 H92 HIS A 1 -24.857 -2.385 2.661 1.00 0.05 H HETATM 1248 H91 HIS A 1 -22.767 -1.137 2.475 1.00 0.05 H HETATM 1249 H89 HIS A 1 -20.876 -1.869 1.035 1.00 0.05 H HETATM 1250 H88 HIS A 1 -23.755 -6.220 -0.426 1.00 0.22 H HETATM 1251 H87 HIS A 1 -21.414 -6.197 -1.571 1.00 0.08 H HETATM 1252 H85 HIS A 1 -19.581 -4.149 -1.993 1.00 0.04 H HETATM 1253 H86 HIS A 1 -19.596 -2.856 -0.746 1.00 0.04 H HETATM 1254 C HIS A 1 -18.031 -5.867 -0.915 1.00 0.21 C HETATM 1255 O HIS A 1 -18.509 -6.985 -0.737 1.00 -0.39 O HETATM 1256 N HIS A 1 -17.031 -5.602 -1.741 1.00 -0.26 N HETATM 1257 H93 HIS A 1 -16.699 -4.663 -1.827 1.00 0.19 H HETATM 1258 CA HIS A 1 -16.408 -6.655 -2.525 1.00 0.14 C HETATM 1259 CB HIS A 1 -16.027 -6.015 -3.865 1.00 0.02 C HETATM 1260 CG HIS A 1 -17.202 -5.862 -4.835 1.00 -0.05 C HETATM 1261 CD1 HIS A 1 -18.489 -6.092 -4.402 1.00 -0.07 C HETATM 1262 CE1 HIS A 1 -19.593 -5.949 -5.317 1.00 -0.04 C HETATM 1263 CZ HIS A 1 -19.327 -5.582 -6.599 1.00 0.08 C HETATM 1264 CE2 HIS A 1 -18.072 -5.346 -7.057 1.00 -0.04 C HETATM 1265 CD2 HIS A 1 -16.966 -5.493 -6.146 1.00 -0.07 C HETATM 1266 H98 HIS A 1 -15.953 -5.315 -6.487 1.00 0.05 H HETATM 1267 H100 HIS A 1 -17.905 -5.053 -8.087 1.00 0.05 H HETATM 1268 OH HIS A 1 -20.372 -5.446 -7.462 1.00 -0.34 O HETATM 1269 H101 HIS A 1 -21.183 -5.641 -7.008 1.00 0.25 H HETATM 1270 H99 HIS A 1 -20.611 -6.130 -4.991 1.00 0.05 H HETATM 1271 H97 HIS A 1 -18.671 -6.380 -3.373 1.00 0.05 H HETATM 1272 H95 HIS A 1 -15.262 -6.644 -4.344 1.00 0.05 H HETATM 1273 H96 HIS A 1 -15.610 -5.017 -3.666 1.00 0.05 H HETATM 1274 C HIS A 1 -15.141 -7.171 -1.842 1.00 0.21 C HETATM 1275 O HIS A 1 -14.836 -8.361 -1.908 1.00 -0.39 O HETATM 1276 N HIS A 1 -14.418 -6.226 -1.187 1.00 -0.25 N HETATM 1277 CA HIS A 1 -13.189 -6.571 -0.491 1.00 0.13 C HETATM 1278 H102 HIS A 1 -12.574 -7.230 -1.122 1.00 0.08 H HETATM 1279 C HIS A 1 -13.487 -7.302 0.820 1.00 0.20 C HETATM 1280 O HIS A 1 -12.770 -8.228 1.197 1.00 -0.39 O HETATM 1281 N HIS A 1 -14.549 -6.860 1.478 1.00 -0.26 N HETATM 1282 H109 HIS A 1 -15.082 -6.102 1.101 1.00 0.19 H HETATM 1283 CA HIS A 1 -14.951 -7.460 2.739 1.00 0.15 C HETATM 1284 CB HIS A 1 -13.906 -7.210 3.824 1.00 0.04 C HETATM 1285 CG HIS A 1 -14.428 -7.316 5.260 1.00 0.04 C HETATM 1286 OD1 HIS A 1 -15.269 -8.170 5.573 1.00 -0.57 O HETATM 1287 OD2 HIS A 1 -13.925 -6.458 6.086 1.00 -0.57 O HETATM 1288 H111 HIS A 1 -13.501 -6.197 3.682 1.00 0.05 H HETATM 1289 H112 HIS A 1 -13.100 -7.948 3.698 1.00 0.05 H HETATM 1290 C HIS A 1 -16.269 -6.835 3.197 1.00 0.26 C HETATM 1291 O HIS A 1 -17.301 -7.004 2.546 1.00 -0.37 O HETATM 1292 O3 HIS A 1 -16.302 -6.103 4.307 1.00 -0.29 O HETATM 1293 H113 HIS A 1 -15.432 -6.070 4.689 1.00 0.25 H HETATM 1294 H110 HIS A 1 -15.081 -8.543 2.599 1.00 0.08 H HETATM 1295 CB HIS A 1 -12.467 -5.251 -0.283 1.00 -0.01 C HETATM 1296 CG HIS A 1 -13.520 -4.169 -0.452 1.00 -0.03 C HETATM 1297 CD HIS A 1 -14.746 -4.805 -1.088 1.00 0.04 C HETATM 1298 H107 HIS A 1 -15.633 -4.655 -0.455 1.00 0.05 H HETATM 1299 H108 HIS A 1 -14.931 -4.379 -2.085 1.00 0.05 H HETATM 1300 H105 HIS A 1 -13.784 -3.748 0.529 1.00 0.03 H HETATM 1301 H106 HIS A 1 -13.134 -3.370 -1.102 1.00 0.03 H HETATM 1302 H103 HIS A 1 -11.670 -5.129 -1.031 1.00 0.03 H HETATM 1303 H104 HIS A 1 -12.033 -5.207 0.727 1.00 0.03 H HETATM 1304 H94 HIS A 1 -17.113 -7.486 -2.677 1.00 0.08 H HETATM 1305 H84 HIS A 1 -19.000 -5.010 0.797 1.00 0.08 H HETATM 1306 CB HIS A 1 -16.225 -1.344 2.542 1.00 -0.01 C HETATM 1307 CG HIS A 1 -16.568 -0.076 1.781 1.00 -0.03 C HETATM 1308 CD HIS A 1 -16.217 -0.304 0.316 1.00 0.04 C HETATM 1309 H81 HIS A 1 -17.097 -0.143 -0.324 1.00 0.05 H HETATM 1310 H82 HIS A 1 -15.407 0.371 0.001 1.00 0.05 H HETATM 1311 H79 HIS A 1 -17.642 0.141 1.879 1.00 0.03 H HETATM 1312 H80 HIS A 1 -15.986 0.768 2.179 1.00 0.03 H HETATM 1313 H77 HIS A 1 -15.307 -1.200 3.130 1.00 0.03 H HETATM 1314 H78 HIS A 1 -17.051 -1.622 3.213 1.00 0.03 H HETATM 1315 H70 HIS A 1 -14.964 -0.372 -1.710 1.00 0.08 H HETATM 1316 H59 HIS A 1 -10.600 -1.871 -2.482 1.00 0.08 H HETATM 1317 H54 HIS A 1 -11.647 -4.987 -5.478 1.00 0.08 H HETATM 1318 H49 HIS A 1 -8.861 -8.466 -6.131 1.00 0.08 H HETATM 1319 H42 HIS A 1 -5.814 -6.148 -4.050 1.00 0.08 H HETATM 1320 H33 HIS A 1 -6.415 -6.320 0.331 1.00 0.08 H HETATM 1321 H24 HIS A 1 -9.353 -2.604 -0.258 1.00 0.08 H HETATM 1322 H11 HIS A 1 -10.520 -2.910 4.017 1.00 0.08 H HETATM 1323 H4 HIS A 1 -14.803 -3.028 3.521 1.00 0.11 H HETATM 1324 H1 HIS A 1 -16.149 -4.789 4.375 1.00 0.20 H HETATM 1325 H2 HIS A 1 -14.893 -5.371 5.265 1.00 0.20 H HETATM 1326 H3 HIS A 1 -14.805 -5.368 3.621 1.00 0.20 H CONECT 1 2 19 20 21 CONECT 19 1 CONECT 20 1 CONECT 21 1 CONECT 43 42 309 CONECT 216 215 637 CONECT 309 43 308 CONECT 427 426 479 CONECT 479 427 478 CONECT 637 216 636 CONECT 681 680 855 CONECT 855 681 854 CONECT 865 864 934 CONECT 934 865 933 CONECT 1082 1083 1324 1325 1326 CONECT 1083 1082 1084 1095 1323 CONECT 1084 1083 1085 1093 1094 CONECT 1085 1084 1086 1089 CONECT 1086 1085 1087 CONECT 1087 1086 1088 1092 CONECT 1088 1087 1089 1091 CONECT 1089 1085 1088 1090 CONECT 1090 1089 CONECT 1091 1088 CONECT 1092 1087 CONECT 1093 1084 CONECT 1094 1084 CONECT 1095 1083 1096 1097 CONECT 1096 1095 CONECT 1097 1095 1098 1099 CONECT 1098 1097 CONECT 1099 1097 1100 1118 1322 CONECT 1100 1099 1101 1116 1117 CONECT 1101 1100 1102 1114 1115 CONECT 1102 1101 1103 1112 1113 CONECT 1103 1102 1104 1111 CONECT 1104 1103 1105 1108 CONECT 1105 1104 1106 1107 CONECT 1106 1105 CONECT 1107 1105 CONECT 1108 1104 1109 1110 CONECT 1109 1108 CONECT 1110 1108 CONECT 1111 1103 CONECT 1112 1102 CONECT 1113 1102 CONECT 1114 1101 CONECT 1115 1101 CONECT 1116 1100 CONECT 1117 1100 CONECT 1118 1099 1119 1120 CONECT 1119 1118 CONECT 1120 1118 1121 1122 CONECT 1121 1120 CONECT 1122 1120 1123 1138 1321 CONECT 1123 1122 1124 1136 1137 CONECT 1124 1123 1125 1129 CONECT 1125 1124 1126 1135 CONECT 1126 1125 1127 1134 CONECT 1127 1126 1128 1132 CONECT 1128 1127 1129 1131 CONECT 1129 1124 1128 1130 CONECT 1130 1129 CONECT 1131 1128 CONECT 1132 1127 1133 CONECT 1133 1132 CONECT 1134 1126 CONECT 1135 1125 CONECT 1136 1123 CONECT 1137 1123 CONECT 1138 1122 1139 1140 CONECT 1139 1138 CONECT 1140 1138 1141 1142 CONECT 1141 1140 CONECT 1142 1140 1143 1158 1320 CONECT 1143 1142 1144 1156 1157 CONECT 1144 1143 1145 1149 CONECT 1145 1144 1146 1155 CONECT 1146 1145 1147 1154 CONECT 1147 1146 1148 1152 CONECT 1148 1147 1149 1151 CONECT 1149 1144 1148 1150 CONECT 1150 1149 CONECT 1151 1148 CONECT 1152 1147 1153 CONECT 1153 1152 CONECT 1154 1146 CONECT 1155 1145 CONECT 1156 1143 CONECT 1157 1143 CONECT 1158 1142 1159 1160 CONECT 1159 1158 CONECT 1160 1158 1161 1162 CONECT 1161 1160 CONECT 1162 1160 1163 1173 1319 CONECT 1163 1162 1164 1171 1172 CONECT 1164 1163 1165 1169 1170 CONECT 1165 1164 1166 1168 CONECT 1166 1165 1167 CONECT 1167 1166 CONECT 1168 1165 CONECT 1169 1164 CONECT 1170 1164 CONECT 1171 1163 CONECT 1172 1163 CONECT 1173 1162 1174 1175 CONECT 1174 1173 CONECT 1175 1173 1176 1177 CONECT 1176 1175 CONECT 1177 1175 1178 1183 1318 CONECT 1178 1177 1179 1181 1182 CONECT 1179 1178 1180 CONECT 1180 1179 CONECT 1181 1178 CONECT 1182 1178 CONECT 1183 1177 1184 1185 CONECT 1184 1183 CONECT 1185 1183 1186 1187 CONECT 1186 1185 CONECT 1187 1185 1188 1193 1317 CONECT 1188 1187 1189 1191 1192 CONECT 1189 1188 1190 CONECT 1190 1189 CONECT 1191 1188 CONECT 1192 1188 CONECT 1193 1187 1194 1195 CONECT 1194 1193 CONECT 1195 1193 1196 1197 CONECT 1196 1195 CONECT 1197 1195 1198 1211 1316 CONECT 1198 1197 1199 1209 1210 CONECT 1199 1198 1200 1204 1208 CONECT 1200 1199 1201 1202 1203 CONECT 1201 1200 CONECT 1202 1200 CONECT 1203 1200 CONECT 1204 1199 1205 1206 1207 CONECT 1205 1204 CONECT 1206 1204 CONECT 1207 1204 CONECT 1208 1199 CONECT 1209 1198 CONECT 1210 1198 CONECT 1211 1197 1212 1213 CONECT 1212 1211 CONECT 1213 1211 1214 1215 CONECT 1214 1213 CONECT 1215 1213 1216 1226 1315 CONECT 1216 1215 1217 1224 1225 CONECT 1217 1216 1218 1222 1223 CONECT 1218 1217 1219 1221 CONECT 1219 1218 1220 CONECT 1220 1219 CONECT 1221 1218 CONECT 1222 1217 CONECT 1223 1217 CONECT 1224 1216 CONECT 1225 1216 CONECT 1226 1215 1227 1228 CONECT 1227 1226 CONECT 1228 1226 1229 1308 CONECT 1229 1228 1230 1231 1306 CONECT 1230 1229 CONECT 1231 1229 1232 1233 CONECT 1232 1231 CONECT 1233 1231 1234 1235 CONECT 1234 1233 CONECT 1235 1233 1236 1254 1305 CONECT 1236 1235 1237 1252 1253 CONECT 1237 1236 1238 1241 CONECT 1238 1237 1239 1251 CONECT 1239 1238 1240 1250 CONECT 1240 1239 1241 1245 CONECT 1241 1237 1240 1242 CONECT 1242 1241 1243 1249 CONECT 1243 1242 1244 1248 CONECT 1244 1243 1245 1247 CONECT 1245 1240 1244 1246 CONECT 1246 1245 CONECT 1247 1244 CONECT 1248 1243 CONECT 1249 1242 CONECT 1250 1239 CONECT 1251 1238 CONECT 1252 1236 CONECT 1253 1236 CONECT 1254 1235 1255 1256 CONECT 1255 1254 CONECT 1256 1254 1257 1258 CONECT 1257 1256 CONECT 1258 1256 1259 1274 1304 CONECT 1259 1258 1260 1272 1273 CONECT 1260 1259 1261 1265 CONECT 1261 1260 1262 1271 CONECT 1262 1261 1263 1270 CONECT 1263 1262 1264 1268 CONECT 1264 1263 1265 1267 CONECT 1265 1260 1264 1266 CONECT 1266 1265 CONECT 1267 1264 CONECT 1268 1263 1269 CONECT 1269 1268 CONECT 1270 1262 CONECT 1271 1261 CONECT 1272 1259 CONECT 1273 1259 CONECT 1274 1258 1275 1276 CONECT 1275 1274 CONECT 1276 1274 1277 1297 CONECT 1277 1276 1278 1279 1295 CONECT 1278 1277 CONECT 1279 1277 1280 1281 CONECT 1280 1279 CONECT 1281 1279 1282 1283 CONECT 1282 1281 CONECT 1283 1281 1284 1290 1294 CONECT 1284 1283 1285 1288 1289 CONECT 1285 1284 1286 1287 CONECT 1286 1285 CONECT 1287 1285 CONECT 1288 1284 CONECT 1289 1284 CONECT 1290 1283 1291 1292 CONECT 1291 1290 CONECT 1292 1290 1293 CONECT 1293 1292 CONECT 1294 1283 CONECT 1295 1277 1296 1302 1303 CONECT 1296 1295 1297 1300 1301 CONECT 1297 1276 1296 1298 1299 CONECT 1298 1297 CONECT 1299 1297 CONECT 1300 1296 CONECT 1301 1296 CONECT 1302 1295 CONECT 1303 1295 CONECT 1304 1258 CONECT 1305 1235 CONECT 1306 1229 1307 1313 1314 CONECT 1307 1306 1308 1311 1312 CONECT 1308 1228 1307 1309 1310 CONECT 1309 1308 CONECT 1310 1308 CONECT 1311 1307 CONECT 1312 1307 CONECT 1313 1306 CONECT 1314 1306 CONECT 1315 1215 CONECT 1316 1197 CONECT 1317 1187 CONECT 1318 1177 CONECT 1319 1162 CONECT 1320 1142 CONECT 1321 1122 CONECT 1322 1099 CONECT 1323 1083 CONECT 1324 1082 CONECT 1325 1082 CONECT 1326 1082 MASTER 0 0 0 0 0 0 0 0 1325 1 259 6 END
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Entry Information
PDB ID
1jbd
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
伪-bungarotoxin
Ligand Name
14-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
IC50=0.12uM
Release Year
2001
Protein/NA Sequence
Check fasta file
Primary Reference
(2002) Biochemistry Vol. 41: pp. 1457-1463
Ligand Properties
Formula
C
8
6
H
1
1
4
N
2
0
O
2
6
Molecular Weight
1843.940
Exact Mass
1842.820
No. of atoms
246
No. of bonds
253
Polar Surface Area
749.19
LOGP Value
-0.82 (
Computed with XLOGP3
)
-1.52 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 22
No. of Hydrogen Bond Acceptors: 27
No. of Rotatable Bonds: 71
No. of Nitrogen and Oxygen Atoms: 46
No. of Rings: 8
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2)CCC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)[NH3+])CCC[NH+]=C(N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCC(=O)O)CO
InChI String
InChI=1S/C86H112N20O26/c1-44(2)32-59(75(121)96-58(26-28-70(114)115)83(129)105-30-6-11-67(105)81(127)100-62(36-48-39-92-55-9-4-3-8-53(48)55)78(124)101-63(35-47-17-23-52(111)24-18-47)84(130)106-31-7-12-68(106)82(128)102-64(85(131)132)38-71(116)117)97-79(125)65(41-107)104-80(126)66(42-108)103-74(120)57(25-27-69(112)113)95-76(122)60(33-45-13-19-50(109)20-14-45)99-77(123)61(34-46-15-21-51(110)22-16-46)98-73(119)56(10-5-29-91-86(88)89)94-72(118)54(87)37-49-40-90-43-93-49/h3-4,8-9,13-24,39-40,43-44,54,56-68,92,107-111H,5-7,10-12,25-38,41-42,87H2,1-2H3,(H,90,93)(H,94,118)(H,95,122)(H,96,121)(H,97,125)(H,98,119)(H,99,123)(H,100,127)(H,101,124)(H,102,128)(H,103,120)(H,104,126)(H,112,113)(H,114,115)(H,116,117)(H,131,132)(H4,88,89,91)/p+2/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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UniProt accession number (AC):
P60615
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
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