Browse entries in the PDBbind-CN Database
HEADER 1GBQ_COMPLEX COMPND 1GBQ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 57 MET GLU ALA ILE ALA LYS TYR ASP PHE LYS ALA THR ALA SEQRES 2 A 57 ASP ASP GLU LEU SER PHE LYS ARG GLY ASP ILE LEU LYS SEQRES 3 A 57 VAL LEU ASN GLU GLU CYS ASP GLN ASN TRP TYR LYS ALA SEQRES 4 A 57 GLU LEU ASN GLY LYS ASP GLY PHE ILE PRO LYS ASN TYR SEQRES 5 A 57 ILE GLU MET LYS PRO HET ACE A 58 183 ATOM 1 N MET A 1 7.043 2.975 4.076 1.00 0.00 N ATOM 2 CA MET A 1 7.077 1.541 3.810 1.00 0.00 C ATOM 3 C MET A 1 6.871 1.340 2.304 1.00 0.00 C ATOM 4 O MET A 1 6.009 1.955 1.685 1.00 0.00 O ATOM 5 CB MET A 1 6.029 0.778 4.662 1.00 0.00 C ATOM 6 CG MET A 1 5.572 -0.587 4.089 1.00 0.00 C ATOM 7 SD MET A 1 5.244 -1.851 5.337 1.00 0.00 S ATOM 8 CE MET A 1 4.137 -0.966 6.440 1.00 0.00 C ATOM 9 HA MET A 1 8.042 1.124 4.100 1.00 0.00 H ATOM 10 HB2 MET A 1 6.460 0.602 5.647 1.00 0.00 H ATOM 11 HB3 MET A 1 5.149 1.413 4.761 1.00 0.00 H ATOM 12 HG2 MET A 1 6.354 -0.957 3.426 1.00 0.00 H ATOM 13 HG3 MET A 1 4.658 -0.428 3.517 1.00 0.00 H ATOM 14 HE1 MET A 1 4.646 -0.087 6.835 1.00 0.00 H ATOM 15 HE2 MET A 1 3.248 -0.657 5.890 1.00 0.00 H ATOM 16 HE3 MET A 1 3.847 -1.619 7.263 1.00 0.00 H ATOM 17 HN3 MET A 1 6.122 3.359 3.782 1.00 0.00 H ATOM 18 HN2 MET A 1 7.802 3.444 3.541 1.00 0.00 H ATOM 19 HN1 MET A 1 7.181 3.141 5.093 1.00 0.00 H ATOM 20 N GLU A 2 7.743 0.456 1.760 1.00 0.00 N ATOM 21 CA GLU A 2 7.638 0.109 0.348 1.00 0.00 C ATOM 22 C GLU A 2 6.487 -0.907 0.252 1.00 0.00 C ATOM 23 O GLU A 2 6.567 -2.044 0.704 1.00 0.00 O ATOM 24 CB GLU A 2 8.932 -0.500 -0.219 1.00 0.00 C ATOM 25 CG GLU A 2 10.045 0.532 -0.467 1.00 0.00 C ATOM 26 CD GLU A 2 11.137 -0.072 -1.377 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.851 -0.309 -2.552 1.00 0.00 O ATOM 28 OE2 GLU A 2 12.253 -0.308 -0.909 1.00 0.00 O ATOM 29 HA GLU A 2 7.457 1.007 -0.242 1.00 0.00 H ATOM 30 HB2 GLU A 2 9.302 -1.242 0.488 1.00 0.00 H ATOM 31 HB3 GLU A 2 8.697 -0.987 -1.165 1.00 0.00 H ATOM 32 HG2 GLU A 2 9.620 1.412 -0.949 1.00 0.00 H ATOM 33 HG3 GLU A 2 10.489 0.820 0.486 1.00 0.00 H ATOM 34 H GLU A 2 8.485 0.026 2.349 1.00 0.00 H ATOM 35 N ALA A 3 5.412 -0.379 -0.351 1.00 0.00 N ATOM 36 CA ALA A 3 4.175 -1.101 -0.551 1.00 0.00 C ATOM 37 C ALA A 3 4.157 -1.564 -2.016 1.00 0.00 C ATOM 38 O ALA A 3 4.520 -0.831 -2.927 1.00 0.00 O ATOM 39 CB ALA A 3 3.066 -0.125 -0.139 1.00 0.00 C ATOM 40 HA ALA A 3 4.044 -2.006 0.042 1.00 0.00 H ATOM 41 HB1 ALA A 3 3.201 0.156 0.905 1.00 0.00 H ATOM 42 HB2 ALA A 3 3.116 0.765 -0.766 1.00 0.00 H ATOM 43 HB3 ALA A 3 2.096 -0.606 -0.265 1.00 0.00 H ATOM 44 H ALA A 3 5.471 0.601 -0.693 1.00 0.00 H ATOM 45 N ILE A 4 3.756 -2.845 -2.167 1.00 0.00 N ATOM 46 CA ILE A 4 3.745 -3.469 -3.484 1.00 0.00 C ATOM 47 C ILE A 4 2.456 -4.272 -3.649 1.00 0.00 C ATOM 48 O ILE A 4 2.200 -5.221 -2.926 1.00 0.00 O ATOM 49 CB ILE A 4 4.967 -4.405 -3.612 1.00 0.00 C ATOM 50 CG1 ILE A 4 6.298 -3.631 -3.467 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.937 -5.184 -4.942 1.00 0.00 C ATOM 52 CD1 ILE A 4 7.544 -4.524 -3.454 1.00 0.00 C ATOM 53 HA ILE A 4 3.794 -2.704 -4.259 1.00 0.00 H ATOM 54 HB ILE A 4 4.907 -5.122 -2.793 1.00 0.00 H ATOM 55 HG12 ILE A 4 6.383 -2.937 -4.303 1.00 0.00 H ATOM 56 HG13 ILE A 4 6.268 -3.071 -2.532 1.00 0.00 H ATOM 57 HD11 ILE A 4 7.483 -5.218 -2.616 1.00 0.00 H ATOM 58 HD12 ILE A 4 7.598 -5.084 -4.388 1.00 0.00 H ATOM 59 HD13 ILE A 4 8.434 -3.903 -3.349 1.00 0.00 H ATOM 60 HG21 ILE A 4 4.030 -5.787 -4.988 1.00 0.00 H ATOM 61 HG22 ILE A 4 4.949 -4.480 -5.774 1.00 0.00 H ATOM 62 HG23 ILE A 4 5.810 -5.833 -5.001 1.00 0.00 H ATOM 63 H ILE A 4 3.452 -3.391 -1.336 1.00 0.00 H ATOM 64 N ALA A 5 1.674 -3.832 -4.646 1.00 0.00 N ATOM 65 CA ALA A 5 0.417 -4.496 -4.950 1.00 0.00 C ATOM 66 C ALA A 5 0.631 -5.926 -5.507 1.00 0.00 C ATOM 67 O ALA A 5 1.321 -6.136 -6.495 1.00 0.00 O ATOM 68 CB ALA A 5 -0.297 -3.648 -5.994 1.00 0.00 C ATOM 69 HA ALA A 5 -0.167 -4.595 -4.035 1.00 0.00 H ATOM 70 HB1 ALA A 5 -0.476 -2.652 -5.590 1.00 0.00 H ATOM 71 HB2 ALA A 5 0.324 -3.573 -6.886 1.00 0.00 H ATOM 72 HB3 ALA A 5 -1.248 -4.114 -6.250 1.00 0.00 H ATOM 73 H ALA A 5 1.970 -3.008 -5.207 1.00 0.00 H ATOM 74 N LYS A 6 -0.023 -6.877 -4.815 1.00 0.00 N ATOM 75 CA LYS A 6 0.005 -8.292 -5.196 1.00 0.00 C ATOM 76 C LYS A 6 -1.126 -8.623 -6.167 1.00 0.00 C ATOM 77 O LYS A 6 -1.057 -9.575 -6.936 1.00 0.00 O ATOM 78 CB LYS A 6 -0.219 -9.158 -3.965 1.00 0.00 C ATOM 79 CG LYS A 6 1.033 -9.177 -3.111 1.00 0.00 C ATOM 80 CD LYS A 6 1.225 -10.515 -2.402 1.00 0.00 C ATOM 81 CE LYS A 6 0.513 -10.575 -1.047 1.00 0.00 C ATOM 82 NZ LYS A 6 0.936 -11.726 -0.255 1.00 0.00 N ATOM 83 HA LYS A 6 0.973 -8.484 -5.658 1.00 0.00 H ATOM 84 HB2 LYS A 6 -1.047 -8.752 -3.384 1.00 0.00 H ATOM 85 HB3 LYS A 6 -0.459 -10.174 -4.277 1.00 0.00 H ATOM 86 HG2 LYS A 6 1.897 -8.990 -3.749 1.00 0.00 H ATOM 87 HG3 LYS A 6 0.959 -8.389 -2.361 1.00 0.00 H ATOM 88 HD2 LYS A 6 0.830 -11.307 -3.039 1.00 0.00 H ATOM 89 HD3 LYS A 6 2.291 -10.676 -2.243 1.00 0.00 H ATOM 90 HE2 LYS A 6 -0.562 -10.641 -1.217 1.00 0.00 H ATOM 91 HE3 LYS A 6 0.737 -9.664 -0.491 1.00 0.00 H ATOM 92 HZ1 LYS A 6 0.720 -12.601 -0.774 1.00 0.00 H ATOM 93 HZ2 LYS A 6 1.960 -11.668 -0.081 1.00 0.00 H ATOM 94 HZ3 LYS A 6 0.429 -11.726 0.653 1.00 0.00 H ATOM 95 H LYS A 6 -0.570 -6.597 -3.976 1.00 0.00 H ATOM 96 N TYR A 7 -2.162 -7.772 -6.059 1.00 0.00 N ATOM 97 CA TYR A 7 -3.351 -7.943 -6.880 1.00 0.00 C ATOM 98 C TYR A 7 -3.839 -6.578 -7.355 1.00 0.00 C ATOM 99 O TYR A 7 -3.425 -5.527 -6.879 1.00 0.00 O ATOM 100 CB TYR A 7 -4.456 -8.624 -6.063 1.00 0.00 C ATOM 101 CG TYR A 7 -4.010 -9.928 -5.462 1.00 0.00 C ATOM 102 CD1 TYR A 7 -4.048 -11.109 -6.192 1.00 0.00 C ATOM 103 CD2 TYR A 7 -3.540 -9.963 -4.158 1.00 0.00 C ATOM 104 CE1 TYR A 7 -3.620 -12.302 -5.629 1.00 0.00 C ATOM 105 CE2 TYR A 7 -3.107 -11.144 -3.581 1.00 0.00 C ATOM 106 CZ TYR A 7 -3.144 -12.334 -4.313 1.00 0.00 C ATOM 107 OH TYR A 7 -2.684 -13.518 -3.744 1.00 0.00 O ATOM 108 HA TYR A 7 -3.106 -8.566 -7.741 1.00 0.00 H ATOM 109 HB3 TYR A 7 -5.307 -8.814 -6.717 1.00 0.00 H ATOM 110 HB2 TYR A 7 -4.759 -7.954 -5.258 1.00 0.00 H ATOM 111 HD2 TYR A 7 -3.511 -9.042 -3.576 1.00 0.00 H ATOM 112 HE2 TYR A 7 -2.737 -11.146 -2.556 1.00 0.00 H ATOM 113 HE1 TYR A 7 -3.654 -13.220 -6.215 1.00 0.00 H ATOM 114 HD1 TYR A 7 -4.418 -11.098 -7.217 1.00 0.00 H ATOM 115 HH TYR A 7 -2.783 -14.256 -4.396 1.00 0.00 H ATOM 116 H TYR A 7 -2.113 -6.984 -5.382 1.00 0.00 H ATOM 117 N ASP A 8 -4.738 -6.694 -8.348 1.00 0.00 N ATOM 118 CA ASP A 8 -5.354 -5.526 -8.953 1.00 0.00 C ATOM 119 C ASP A 8 -6.552 -5.137 -8.074 1.00 0.00 C ATOM 120 O ASP A 8 -7.387 -5.960 -7.712 1.00 0.00 O ATOM 121 CB ASP A 8 -5.731 -5.823 -10.416 1.00 0.00 C ATOM 122 CG ASP A 8 -6.789 -6.934 -10.554 1.00 0.00 C ATOM 123 OD1 ASP A 8 -6.481 -8.085 -10.246 1.00 0.00 O ATOM 124 OD2 ASP A 8 -7.906 -6.627 -10.969 1.00 0.00 O ATOM 125 HA ASP A 8 -4.670 -4.679 -8.997 1.00 0.00 H ATOM 126 HB2 ASP A 8 -6.125 -4.911 -10.865 1.00 0.00 H ATOM 127 HB3 ASP A 8 -4.832 -6.131 -10.950 1.00 0.00 H ATOM 128 H ASP A 8 -4.998 -7.641 -8.690 1.00 0.00 H ATOM 129 N PHE A 9 -6.544 -3.835 -7.738 1.00 0.00 N ATOM 130 CA PHE A 9 -7.597 -3.301 -6.884 1.00 0.00 C ATOM 131 C PHE A 9 -8.090 -1.937 -7.353 1.00 0.00 C ATOM 132 O PHE A 9 -7.343 -1.000 -7.595 1.00 0.00 O ATOM 133 CB PHE A 9 -7.081 -3.127 -5.452 1.00 0.00 C ATOM 134 CG PHE A 9 -8.210 -2.878 -4.486 1.00 0.00 C ATOM 135 CD1 PHE A 9 -9.179 -3.856 -4.318 1.00 0.00 C ATOM 136 CD2 PHE A 9 -8.322 -1.684 -3.777 1.00 0.00 C ATOM 137 CE1 PHE A 9 -10.253 -3.645 -3.470 1.00 0.00 C ATOM 138 CE2 PHE A 9 -9.396 -1.473 -2.916 1.00 0.00 C ATOM 139 CZ PHE A 9 -10.362 -2.458 -2.762 1.00 0.00 C ATOM 140 HA PHE A 9 -8.418 -4.017 -6.930 1.00 0.00 H ATOM 141 HB2 PHE A 9 -6.552 -4.032 -5.153 1.00 0.00 H ATOM 142 HB3 PHE A 9 -6.396 -2.280 -5.422 1.00 0.00 H ATOM 143 HD2 PHE A 9 -7.564 -0.910 -3.897 1.00 0.00 H ATOM 144 HE2 PHE A 9 -9.478 -0.537 -2.364 1.00 0.00 H ATOM 145 HZ PHE A 9 -11.203 -2.299 -2.087 1.00 0.00 H ATOM 146 HE1 PHE A 9 -11.016 -4.415 -3.359 1.00 0.00 H ATOM 147 HD1 PHE A 9 -9.094 -4.799 -4.858 1.00 0.00 H ATOM 148 H PHE A 9 -5.789 -3.211 -8.087 1.00 0.00 H ATOM 149 N LYS A 10 -9.425 -1.902 -7.408 1.00 0.00 N ATOM 150 CA LYS A 10 -10.167 -0.720 -7.770 1.00 0.00 C ATOM 151 C LYS A 10 -10.870 -0.215 -6.494 1.00 0.00 C ATOM 152 O LYS A 10 -11.597 -0.983 -5.874 1.00 0.00 O ATOM 153 CB LYS A 10 -11.213 -1.168 -8.790 1.00 0.00 C ATOM 154 CG LYS A 10 -11.960 0.019 -9.395 1.00 0.00 C ATOM 155 CD LYS A 10 -11.489 0.351 -10.815 1.00 0.00 C ATOM 156 CE LYS A 10 -11.825 -0.744 -11.842 1.00 0.00 C ATOM 157 NZ LYS A 10 -13.180 -1.268 -11.696 1.00 0.00 N ATOM 158 HA LYS A 10 -9.538 0.069 -8.183 1.00 0.00 H ATOM 159 HB2 LYS A 10 -10.715 -1.716 -9.589 1.00 0.00 H ATOM 160 HB3 LYS A 10 -11.931 -1.822 -8.295 1.00 0.00 H ATOM 161 HG2 LYS A 10 -13.024 -0.217 -9.426 1.00 0.00 H ATOM 162 HG3 LYS A 10 -11.801 0.892 -8.761 1.00 0.00 H ATOM 163 HD2 LYS A 10 -11.967 1.279 -11.130 1.00 0.00 H ATOM 164 HD3 LYS A 10 -10.408 0.489 -10.797 1.00 0.00 H ATOM 165 HE2 LYS A 10 -11.119 -1.565 -11.717 1.00 0.00 H ATOM 166 HE3 LYS A 10 -11.720 -0.325 -12.843 1.00 0.00 H ATOM 167 HZ1 LYS A 10 -13.291 -1.680 -10.747 1.00 0.00 H ATOM 168 HZ2 LYS A 10 -13.865 -0.495 -11.822 1.00 0.00 H ATOM 169 HZ3 LYS A 10 -13.346 -2.001 -12.415 1.00 0.00 H ATOM 170 H LYS A 10 -9.953 -2.768 -7.179 1.00 0.00 H ATOM 171 N ALA A 11 -10.627 1.070 -6.124 1.00 0.00 N ATOM 172 CA ALA A 11 -11.285 1.610 -4.914 1.00 0.00 C ATOM 173 C ALA A 11 -12.813 1.410 -4.896 1.00 0.00 C ATOM 174 O ALA A 11 -13.486 1.247 -5.909 1.00 0.00 O ATOM 175 CB ALA A 11 -11.020 3.096 -4.675 1.00 0.00 C ATOM 176 HA ALA A 11 -10.827 1.024 -4.117 1.00 0.00 H ATOM 177 HB1 ALA A 11 -9.948 3.259 -4.560 1.00 0.00 H ATOM 178 HB2 ALA A 11 -11.387 3.671 -5.526 1.00 0.00 H ATOM 179 HB3 ALA A 11 -11.537 3.415 -3.770 1.00 0.00 H ATOM 180 H ALA A 11 -9.986 1.667 -6.685 1.00 0.00 H ATOM 181 N THR A 12 -13.276 1.475 -3.633 1.00 0.00 N ATOM 182 CA THR A 12 -14.675 1.324 -3.260 1.00 0.00 C ATOM 183 C THR A 12 -15.284 2.637 -2.746 1.00 0.00 C ATOM 184 O THR A 12 -16.497 2.777 -2.632 1.00 0.00 O ATOM 185 CB THR A 12 -14.708 0.318 -2.083 1.00 0.00 C ATOM 186 OG1 THR A 12 -14.217 0.834 -0.803 1.00 0.00 O ATOM 187 CG2 THR A 12 -14.104 -1.038 -2.533 1.00 0.00 C ATOM 188 HA THR A 12 -15.241 1.002 -4.134 1.00 0.00 H ATOM 189 HB THR A 12 -15.754 0.139 -1.836 1.00 0.00 H ATOM 190 HG1 THR A 12 -13.274 1.119 -0.903 1.00 0.00 H ATOM 191 HG23 THR A 12 -14.536 -1.327 -3.491 1.00 0.00 H ATOM 192 HG21 THR A 12 -13.024 -0.937 -2.636 1.00 0.00 H ATOM 193 HG22 THR A 12 -14.329 -1.800 -1.787 1.00 0.00 H ATOM 194 H THR A 12 -12.587 1.645 -2.872 1.00 0.00 H ATOM 195 N ALA A 13 -14.364 3.583 -2.463 1.00 0.00 N ATOM 196 CA ALA A 13 -14.767 4.873 -1.919 1.00 0.00 C ATOM 197 C ALA A 13 -13.787 5.978 -2.328 1.00 0.00 C ATOM 198 O ALA A 13 -12.725 5.749 -2.887 1.00 0.00 O ATOM 199 CB ALA A 13 -14.824 4.732 -0.392 1.00 0.00 C ATOM 200 HA ALA A 13 -15.743 5.158 -2.313 1.00 0.00 H ATOM 201 HB1 ALA A 13 -15.549 3.963 -0.126 1.00 0.00 H ATOM 202 HB2 ALA A 13 -13.840 4.451 -0.017 1.00 0.00 H ATOM 203 HB3 ALA A 13 -15.124 5.683 0.048 1.00 0.00 H ATOM 204 H ALA A 13 -13.357 3.389 -2.635 1.00 0.00 H ATOM 205 N ASP A 14 -14.264 7.193 -1.996 1.00 0.00 N ATOM 206 CA ASP A 14 -13.594 8.459 -2.275 1.00 0.00 C ATOM 207 C ASP A 14 -12.281 8.653 -1.479 1.00 0.00 C ATOM 208 O ASP A 14 -11.385 9.380 -1.889 1.00 0.00 O ATOM 209 CB ASP A 14 -14.645 9.525 -1.941 1.00 0.00 C ATOM 210 CG ASP A 14 -14.224 10.941 -2.370 1.00 0.00 C ATOM 211 OD1 ASP A 14 -13.961 11.142 -3.556 1.00 0.00 O ATOM 212 OD2 ASP A 14 -14.173 11.829 -1.520 1.00 0.00 O ATOM 213 HA ASP A 14 -13.262 8.512 -3.312 1.00 0.00 H ATOM 214 HB2 ASP A 14 -15.574 9.269 -2.451 1.00 0.00 H ATOM 215 HB3 ASP A 14 -14.811 9.523 -0.864 1.00 0.00 H ATOM 216 H ASP A 14 -15.179 7.232 -1.503 1.00 0.00 H ATOM 217 N ASP A 15 -12.231 7.954 -0.326 1.00 0.00 N ATOM 218 CA ASP A 15 -11.070 8.008 0.561 1.00 0.00 C ATOM 219 C ASP A 15 -9.952 7.034 0.123 1.00 0.00 C ATOM 220 O ASP A 15 -8.787 7.190 0.467 1.00 0.00 O ATOM 221 CB ASP A 15 -11.564 7.786 2.002 1.00 0.00 C ATOM 222 CG ASP A 15 -12.402 6.510 2.238 1.00 0.00 C ATOM 223 OD1 ASP A 15 -12.099 5.476 1.651 1.00 0.00 O ATOM 224 OD2 ASP A 15 -13.359 6.567 3.010 1.00 0.00 O ATOM 225 HA ASP A 15 -10.596 8.988 0.505 1.00 0.00 H ATOM 226 HB2 ASP A 15 -10.690 7.737 2.651 1.00 0.00 H ATOM 227 HB3 ASP A 15 -12.175 8.644 2.282 1.00 0.00 H ATOM 228 H ASP A 15 -13.042 7.359 -0.060 1.00 0.00 H ATOM 229 N GLU A 16 -10.398 6.056 -0.691 1.00 0.00 N ATOM 230 CA GLU A 16 -9.554 4.999 -1.244 1.00 0.00 C ATOM 231 C GLU A 16 -9.164 5.330 -2.696 1.00 0.00 C ATOM 232 O GLU A 16 -9.828 6.072 -3.410 1.00 0.00 O ATOM 233 CB GLU A 16 -10.372 3.690 -1.290 1.00 0.00 C ATOM 234 CG GLU A 16 -10.405 2.939 0.041 1.00 0.00 C ATOM 235 CD GLU A 16 -11.298 1.690 -0.008 1.00 0.00 C ATOM 236 OE1 GLU A 16 -11.309 0.996 -1.028 1.00 0.00 O ATOM 237 OE2 GLU A 16 -11.980 1.424 0.980 1.00 0.00 O ATOM 238 HA GLU A 16 -8.663 4.904 -0.624 1.00 0.00 H ATOM 239 HB2 GLU A 16 -11.396 3.933 -1.574 1.00 0.00 H ATOM 240 HB3 GLU A 16 -9.933 3.036 -2.044 1.00 0.00 H ATOM 241 HG2 GLU A 16 -9.390 2.633 0.295 1.00 0.00 H ATOM 242 HG3 GLU A 16 -10.785 3.610 0.812 1.00 0.00 H ATOM 243 H GLU A 16 -11.407 6.054 -0.941 1.00 0.00 H ATOM 244 N LEU A 17 -8.031 4.698 -3.073 1.00 0.00 N ATOM 245 CA LEU A 17 -7.508 4.823 -4.442 1.00 0.00 C ATOM 246 C LEU A 17 -7.081 3.449 -4.964 1.00 0.00 C ATOM 247 O LEU A 17 -6.781 2.508 -4.238 1.00 0.00 O ATOM 248 CB LEU A 17 -6.461 5.940 -4.617 1.00 0.00 C ATOM 249 CG LEU A 17 -5.102 5.733 -3.923 1.00 0.00 C ATOM 250 CD1 LEU A 17 -4.093 4.964 -4.779 1.00 0.00 C ATOM 251 CD2 LEU A 17 -4.464 7.080 -3.598 1.00 0.00 C ATOM 252 HA LEU A 17 -8.319 5.170 -5.083 1.00 0.00 H ATOM 253 HB2 LEU A 17 -6.273 6.051 -5.685 1.00 0.00 H ATOM 254 HB3 LEU A 17 -6.893 6.862 -4.228 1.00 0.00 H ATOM 255 HG LEU A 17 -5.321 5.154 -3.026 1.00 0.00 H ATOM 256 HD21 LEU A 17 -4.312 7.641 -4.520 1.00 0.00 H ATOM 257 HD22 LEU A 17 -5.122 7.641 -2.934 1.00 0.00 H ATOM 258 HD23 LEU A 17 -3.504 6.917 -3.108 1.00 0.00 H ATOM 259 HD11 LEU A 17 -4.495 3.978 -5.014 1.00 0.00 H ATOM 260 HD12 LEU A 17 -3.909 5.513 -5.703 1.00 0.00 H ATOM 261 HD13 LEU A 17 -3.159 4.855 -4.228 1.00 0.00 H ATOM 262 H LEU A 17 -7.519 4.112 -2.383 1.00 0.00 H ATOM 263 N SER A 18 -7.087 3.451 -6.303 1.00 0.00 N ATOM 264 CA SER A 18 -6.796 2.283 -7.104 1.00 0.00 C ATOM 265 C SER A 18 -5.288 2.107 -7.353 1.00 0.00 C ATOM 266 O SER A 18 -4.479 3.023 -7.268 1.00 0.00 O ATOM 267 CB SER A 18 -7.484 2.562 -8.474 1.00 0.00 C ATOM 268 OG SER A 18 -8.948 2.819 -8.554 1.00 0.00 O ATOM 269 HA SER A 18 -7.145 1.381 -6.601 1.00 0.00 H ATOM 270 HB2 SER A 18 -7.286 1.695 -9.104 1.00 0.00 H ATOM 271 HB3 SER A 18 -6.991 3.437 -8.897 1.00 0.00 H ATOM 272 HG SER A 18 -9.204 2.974 -9.498 1.00 0.00 H ATOM 273 H SER A 18 -7.313 4.340 -6.793 1.00 0.00 H ATOM 274 N PHE A 19 -5.031 0.835 -7.709 1.00 0.00 N ATOM 275 CA PHE A 19 -3.718 0.306 -8.051 1.00 0.00 C ATOM 276 C PHE A 19 -3.927 -0.969 -8.857 1.00 0.00 C ATOM 277 O PHE A 19 -4.930 -1.658 -8.742 1.00 0.00 O ATOM 278 CB PHE A 19 -2.823 0.001 -6.837 1.00 0.00 C ATOM 279 CG PHE A 19 -3.434 -0.874 -5.770 1.00 0.00 C ATOM 280 CD1 PHE A 19 -4.127 -0.287 -4.716 1.00 0.00 C ATOM 281 CD2 PHE A 19 -3.274 -2.258 -5.779 1.00 0.00 C ATOM 282 CE1 PHE A 19 -4.623 -1.062 -3.679 1.00 0.00 C ATOM 283 CE2 PHE A 19 -3.753 -3.033 -4.731 1.00 0.00 C ATOM 284 CZ PHE A 19 -4.425 -2.434 -3.675 1.00 0.00 C ATOM 285 HA PHE A 19 -3.194 1.076 -8.617 1.00 0.00 H ATOM 286 HB2 PHE A 19 -1.923 -0.495 -7.201 1.00 0.00 H ATOM 287 HB3 PHE A 19 -2.551 0.950 -6.375 1.00 0.00 H ATOM 288 HD2 PHE A 19 -2.768 -2.737 -6.617 1.00 0.00 H ATOM 289 HE2 PHE A 19 -3.601 -4.112 -4.738 1.00 0.00 H ATOM 290 HZ PHE A 19 -4.795 -3.039 -2.847 1.00 0.00 H ATOM 291 HE1 PHE A 19 -5.171 -0.590 -2.863 1.00 0.00 H ATOM 292 HD1 PHE A 19 -4.281 0.792 -4.705 1.00 0.00 H ATOM 293 H PHE A 19 -5.835 0.176 -7.743 1.00 0.00 H ATOM 294 N LYS A 20 -2.911 -1.206 -9.697 1.00 0.00 N ATOM 295 CA LYS A 20 -2.878 -2.369 -10.560 1.00 0.00 C ATOM 296 C LYS A 20 -1.828 -3.314 -9.985 1.00 0.00 C ATOM 297 O LYS A 20 -0.822 -2.877 -9.443 1.00 0.00 O ATOM 298 CB LYS A 20 -2.466 -1.915 -11.967 1.00 0.00 C ATOM 299 CG LYS A 20 -3.481 -0.952 -12.604 1.00 0.00 C ATOM 300 CD LYS A 20 -2.876 -0.146 -13.760 1.00 0.00 C ATOM 301 CE LYS A 20 -1.955 0.981 -13.272 1.00 0.00 C ATOM 302 NZ LYS A 20 -1.410 1.775 -14.371 1.00 0.00 N ATOM 303 HA LYS A 20 -3.847 -2.866 -10.618 1.00 0.00 H ATOM 304 HB2 LYS A 20 -1.501 -1.412 -11.902 1.00 0.00 H ATOM 305 HB3 LYS A 20 -2.373 -2.795 -12.604 1.00 0.00 H ATOM 306 HG2 LYS A 20 -4.323 -1.531 -12.983 1.00 0.00 H ATOM 307 HG3 LYS A 20 -3.833 -0.259 -11.840 1.00 0.00 H ATOM 308 HD2 LYS A 20 -2.299 -0.821 -14.392 1.00 0.00 H ATOM 309 HD3 LYS A 20 -3.686 0.292 -14.343 1.00 0.00 H ATOM 310 HE2 LYS A 20 -1.128 0.540 -12.715 1.00 0.00 H ATOM 311 HE3 LYS A 20 -2.525 1.638 -12.615 1.00 0.00 H ATOM 312 HZ1 LYS A 20 -0.857 1.159 -15.001 1.00 0.00 H ATOM 313 HZ2 LYS A 20 -2.191 2.208 -14.905 1.00 0.00 H ATOM 314 HZ3 LYS A 20 -0.796 2.521 -13.987 1.00 0.00 H ATOM 315 H LYS A 20 -2.119 -0.532 -9.731 1.00 0.00 H ATOM 316 N ARG A 21 -2.140 -4.615 -10.120 1.00 0.00 N ATOM 317 CA ARG A 21 -1.257 -5.691 -9.663 1.00 0.00 C ATOM 318 C ARG A 21 0.226 -5.475 -10.073 1.00 0.00 C ATOM 319 O ARG A 21 0.645 -5.830 -11.169 1.00 0.00 O ATOM 320 CB ARG A 21 -1.791 -6.996 -10.266 1.00 0.00 C ATOM 321 CG ARG A 21 -1.094 -8.248 -9.721 1.00 0.00 C ATOM 322 CD ARG A 21 -0.038 -8.839 -10.658 1.00 0.00 C ATOM 323 NE ARG A 21 0.192 -10.227 -10.281 1.00 0.00 N ATOM 324 CZ ARG A 21 1.054 -11.022 -10.944 1.00 0.00 C ATOM 325 NH1 ARG A 21 1.807 -10.551 -11.930 1.00 0.00 N ATOM 326 NH2 ARG A 21 1.146 -12.299 -10.605 1.00 0.00 N ATOM 327 HA ARG A 21 -1.261 -5.716 -8.573 1.00 0.00 H ATOM 328 HB2 ARG A 21 -2.856 -7.069 -10.045 1.00 0.00 H ATOM 329 HB3 ARG A 21 -1.647 -6.962 -11.346 1.00 0.00 H ATOM 330 HG2 ARG A 21 -0.609 -7.987 -8.781 1.00 0.00 H ATOM 331 HG3 ARG A 21 -1.853 -9.009 -9.538 1.00 0.00 H ATOM 332 HD2 ARG A 21 0.890 -8.275 -10.568 1.00 0.00 H ATOM 333 HD3 ARG A 21 -0.392 -8.792 -11.688 1.00 0.00 H ATOM 334 HE ARG A 21 -0.328 -10.619 -9.470 1.00 0.00 H ATOM 335 HH12 ARG A 21 2.466 -11.183 -12.428 1.00 0.00 H ATOM 336 HH11 ARG A 21 1.738 -9.550 -12.204 1.00 0.00 H ATOM 337 HH22 ARG A 21 1.807 -12.924 -11.108 1.00 0.00 H ATOM 338 HH21 ARG A 21 0.557 -12.676 -9.835 1.00 0.00 H ATOM 339 H ARG A 21 -3.045 -4.868 -10.567 1.00 0.00 H ATOM 340 N GLY A 22 0.971 -4.881 -9.112 1.00 0.00 N ATOM 341 CA GLY A 22 2.391 -4.587 -9.281 1.00 0.00 C ATOM 342 C GLY A 22 2.791 -3.113 -9.069 1.00 0.00 C ATOM 343 O GLY A 22 3.930 -2.763 -9.357 1.00 0.00 O ATOM 344 HA3 GLY A 22 2.675 -4.870 -10.294 1.00 0.00 H ATOM 345 HA2 GLY A 22 2.948 -5.193 -8.566 1.00 0.00 H ATOM 346 H GLY A 22 0.512 -4.623 -8.215 1.00 0.00 H ATOM 347 N ASP A 23 1.857 -2.259 -8.570 1.00 0.00 N ATOM 348 CA ASP A 23 2.246 -0.868 -8.369 1.00 0.00 C ATOM 349 C ASP A 23 3.123 -0.718 -7.118 1.00 0.00 C ATOM 350 O ASP A 23 3.022 -1.464 -6.151 1.00 0.00 O ATOM 351 CB ASP A 23 1.015 0.046 -8.190 1.00 0.00 C ATOM 352 CG ASP A 23 0.195 0.297 -9.475 1.00 0.00 C ATOM 353 OD1 ASP A 23 0.472 -0.309 -10.511 1.00 0.00 O ATOM 354 OD2 ASP A 23 -0.724 1.114 -9.429 1.00 0.00 O ATOM 355 HA ASP A 23 2.800 -0.571 -9.260 1.00 0.00 H ATOM 356 HB2 ASP A 23 0.357 -0.414 -7.453 1.00 0.00 H ATOM 357 HB3 ASP A 23 1.361 1.010 -7.816 1.00 0.00 H ATOM 358 H ASP A 23 0.897 -2.587 -8.340 1.00 0.00 H ATOM 359 N ILE A 24 3.973 0.326 -7.225 1.00 0.00 N ATOM 360 CA ILE A 24 4.867 0.714 -6.145 1.00 0.00 C ATOM 361 C ILE A 24 4.214 1.958 -5.512 1.00 0.00 C ATOM 362 O ILE A 24 4.060 3.013 -6.116 1.00 0.00 O ATOM 363 CB ILE A 24 6.306 0.948 -6.641 1.00 0.00 C ATOM 364 CG1 ILE A 24 6.832 -0.322 -7.346 1.00 0.00 C ATOM 365 CG2 ILE A 24 7.223 1.342 -5.471 1.00 0.00 C ATOM 366 CD1 ILE A 24 8.279 -0.211 -7.835 1.00 0.00 C ATOM 367 HA ILE A 24 4.985 -0.074 -5.401 1.00 0.00 H ATOM 368 HB ILE A 24 6.303 1.769 -7.358 1.00 0.00 H ATOM 369 HG12 ILE A 24 6.770 -1.154 -6.644 1.00 0.00 H ATOM 370 HG13 ILE A 24 6.194 -0.526 -8.206 1.00 0.00 H ATOM 371 HD11 ILE A 24 8.358 0.609 -8.549 1.00 0.00 H ATOM 372 HD12 ILE A 24 8.935 -0.020 -6.985 1.00 0.00 H ATOM 373 HD13 ILE A 24 8.571 -1.144 -8.318 1.00 0.00 H ATOM 374 HG21 ILE A 24 6.852 2.259 -5.014 1.00 0.00 H ATOM 375 HG22 ILE A 24 7.229 0.542 -4.731 1.00 0.00 H ATOM 376 HG23 ILE A 24 8.235 1.503 -5.842 1.00 0.00 H ATOM 377 H ILE A 24 3.989 0.872 -8.110 1.00 0.00 H ATOM 378 N LEU A 25 3.836 1.707 -4.248 1.00 0.00 N ATOM 379 CA LEU A 25 3.145 2.607 -3.357 1.00 0.00 C ATOM 380 C LEU A 25 4.123 3.172 -2.336 1.00 0.00 C ATOM 381 O LEU A 25 5.215 2.654 -2.126 1.00 0.00 O ATOM 382 CB LEU A 25 2.168 1.688 -2.603 1.00 0.00 C ATOM 383 CG LEU A 25 0.905 1.259 -3.362 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.002 1.305 -4.881 1.00 0.00 C ATOM 385 CD2 LEU A 25 0.449 -0.153 -2.987 1.00 0.00 C ATOM 386 HA LEU A 25 2.672 3.434 -3.886 1.00 0.00 H ATOM 387 HB2 LEU A 25 2.711 0.784 -2.326 1.00 0.00 H ATOM 388 HB3 LEU A 25 1.851 2.211 -1.701 1.00 0.00 H ATOM 389 HG LEU A 25 0.182 2.011 -3.045 1.00 0.00 H ATOM 390 HD21 LEU A 25 1.241 -0.864 -3.222 1.00 0.00 H ATOM 391 HD22 LEU A 25 0.230 -0.191 -1.920 1.00 0.00 H ATOM 392 HD23 LEU A 25 -0.448 -0.406 -3.553 1.00 0.00 H ATOM 393 HD11 LEU A 25 1.220 2.325 -5.199 1.00 0.00 H ATOM 394 HD12 LEU A 25 1.800 0.641 -5.213 1.00 0.00 H ATOM 395 HD13 LEU A 25 0.055 0.982 -5.314 1.00 0.00 H ATOM 396 H LEU A 25 4.066 0.765 -3.872 1.00 0.00 H ATOM 397 N LYS A 26 3.628 4.250 -1.703 1.00 0.00 N ATOM 398 CA LYS A 26 4.435 4.893 -0.670 1.00 0.00 C ATOM 399 C LYS A 26 3.566 5.097 0.565 1.00 0.00 C ATOM 400 O LYS A 26 2.692 5.946 0.599 1.00 0.00 O ATOM 401 CB LYS A 26 5.064 6.190 -1.181 1.00 0.00 C ATOM 402 CG LYS A 26 6.305 6.552 -0.368 1.00 0.00 C ATOM 403 CD LYS A 26 6.731 8.010 -0.544 1.00 0.00 C ATOM 404 CE LYS A 26 7.027 8.678 0.798 1.00 0.00 C ATOM 405 NZ LYS A 26 7.215 10.114 0.627 1.00 0.00 N ATOM 406 HA LYS A 26 5.275 4.254 -0.397 1.00 0.00 H ATOM 407 HB2 LYS A 26 5.346 6.062 -2.226 1.00 0.00 H ATOM 408 HB3 LYS A 26 4.336 6.997 -1.099 1.00 0.00 H ATOM 409 HG2 LYS A 26 6.093 6.377 0.687 1.00 0.00 H ATOM 410 HG3 LYS A 26 7.127 5.909 -0.684 1.00 0.00 H ATOM 411 HD2 LYS A 26 7.629 8.044 -1.162 1.00 0.00 H ATOM 412 HD3 LYS A 26 5.929 8.555 -1.041 1.00 0.00 H ATOM 413 HE2 LYS A 26 7.934 8.246 1.221 1.00 0.00 H ATOM 414 HE3 LYS A 26 6.192 8.504 1.477 1.00 0.00 H ATOM 415 HZ1 LYS A 26 8.013 10.284 -0.017 1.00 0.00 H ATOM 416 HZ2 LYS A 26 6.350 10.530 0.227 1.00 0.00 H ATOM 417 HZ3 LYS A 26 7.415 10.549 1.550 1.00 0.00 H ATOM 418 H LYS A 26 2.686 4.619 -1.945 1.00 0.00 H ATOM 419 N VAL A 27 3.922 4.330 1.608 1.00 0.00 N ATOM 420 CA VAL A 27 3.118 4.350 2.818 1.00 0.00 C ATOM 421 C VAL A 27 3.641 5.463 3.714 1.00 0.00 C ATOM 422 O VAL A 27 4.708 5.410 4.313 1.00 0.00 O ATOM 423 CB VAL A 27 3.229 2.977 3.489 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.360 2.862 4.749 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.883 1.851 2.504 1.00 0.00 C ATOM 426 HA VAL A 27 2.066 4.543 2.608 1.00 0.00 H ATOM 427 HB VAL A 27 4.268 2.871 3.800 1.00 0.00 H ATOM 428 HG11 VAL A 27 2.671 3.615 5.473 1.00 0.00 H ATOM 429 HG12 VAL A 27 1.315 3.021 4.484 1.00 0.00 H ATOM 430 HG13 VAL A 27 2.479 1.869 5.181 1.00 0.00 H ATOM 431 HG21 VAL A 27 1.862 1.984 2.147 1.00 0.00 H ATOM 432 HG22 VAL A 27 3.572 1.884 1.660 1.00 0.00 H ATOM 433 HG23 VAL A 27 2.971 0.889 3.009 1.00 0.00 H ATOM 434 H VAL A 27 4.767 3.726 1.550 1.00 0.00 H ATOM 435 N LEU A 28 2.749 6.467 3.736 1.00 0.00 N ATOM 436 CA LEU A 28 2.958 7.707 4.451 1.00 0.00 C ATOM 437 C LEU A 28 2.408 7.629 5.880 1.00 0.00 C ATOM 438 O LEU A 28 2.930 8.265 6.787 1.00 0.00 O ATOM 439 CB LEU A 28 2.193 8.765 3.638 1.00 0.00 C ATOM 440 CG LEU A 28 2.361 10.208 4.147 1.00 0.00 C ATOM 441 CD1 LEU A 28 3.763 10.753 3.845 1.00 0.00 C ATOM 442 CD2 LEU A 28 1.291 11.118 3.529 1.00 0.00 C ATOM 443 HA LEU A 28 4.018 7.940 4.547 1.00 0.00 H ATOM 444 HB2 LEU A 28 2.547 8.724 2.608 1.00 0.00 H ATOM 445 HB3 LEU A 28 1.132 8.515 3.667 1.00 0.00 H ATOM 446 HG LEU A 28 2.236 10.195 5.230 1.00 0.00 H ATOM 447 HD21 LEU A 28 1.391 11.109 2.444 1.00 0.00 H ATOM 448 HD22 LEU A 28 0.302 10.754 3.807 1.00 0.00 H ATOM 449 HD23 LEU A 28 1.423 12.135 3.899 1.00 0.00 H ATOM 450 HD11 LEU A 28 4.508 10.126 4.334 1.00 0.00 H ATOM 451 HD12 LEU A 28 3.930 10.745 2.768 1.00 0.00 H ATOM 452 HD13 LEU A 28 3.843 11.774 4.219 1.00 0.00 H ATOM 453 H LEU A 28 1.860 6.346 3.210 1.00 0.00 H ATOM 454 N ASN A 29 1.331 6.825 6.024 1.00 0.00 N ATOM 455 CA ASN A 29 0.721 6.705 7.341 1.00 0.00 C ATOM 456 C ASN A 29 0.020 5.345 7.498 1.00 0.00 C ATOM 457 O ASN A 29 -0.349 4.667 6.546 1.00 0.00 O ATOM 458 CB ASN A 29 -0.261 7.882 7.526 1.00 0.00 C ATOM 459 CG ASN A 29 -0.477 8.258 9.001 1.00 0.00 C ATOM 460 OD1 ASN A 29 0.130 7.711 9.912 1.00 0.00 O ATOM 461 ND2 ASN A 29 -1.375 9.238 9.164 1.00 0.00 N ATOM 462 HA ASN A 29 1.486 6.750 8.116 1.00 0.00 H ATOM 463 HB2 ASN A 29 0.135 8.751 7.000 1.00 0.00 H ATOM 464 HB3 ASN A 29 -1.222 7.604 7.094 1.00 0.00 H ATOM 465 HD22 ASN A 29 -1.849 9.652 8.336 1.00 0.00 H ATOM 466 HD21 ASN A 29 -1.598 9.585 10.119 1.00 0.00 H ATOM 467 H ASN A 29 0.946 6.303 5.211 1.00 0.00 H ATOM 468 N GLU A 30 -0.114 5.035 8.802 1.00 0.00 N ATOM 469 CA GLU A 30 -0.738 3.836 9.337 1.00 0.00 C ATOM 470 C GLU A 30 -0.794 4.051 10.860 1.00 0.00 C ATOM 471 O GLU A 30 0.227 4.129 11.531 1.00 0.00 O ATOM 472 CB GLU A 30 0.031 2.568 8.925 1.00 0.00 C ATOM 473 CG GLU A 30 1.533 2.584 9.265 1.00 0.00 C ATOM 474 CD GLU A 30 2.185 1.268 8.827 1.00 0.00 C ATOM 475 OE1 GLU A 30 2.484 1.131 7.644 1.00 0.00 O ATOM 476 OE2 GLU A 30 2.387 0.394 9.671 1.00 0.00 O ATOM 477 HA GLU A 30 -1.741 3.678 8.940 1.00 0.00 H ATOM 478 HB2 GLU A 30 -0.423 1.716 9.432 1.00 0.00 H ATOM 479 HB3 GLU A 30 -0.072 2.444 7.847 1.00 0.00 H ATOM 480 HG2 GLU A 30 2.012 3.414 8.746 1.00 0.00 H ATOM 481 HG3 GLU A 30 1.658 2.709 10.341 1.00 0.00 H ATOM 482 H GLU A 30 0.264 5.717 9.490 1.00 0.00 H ATOM 483 N GLU A 31 -2.044 4.167 11.360 1.00 0.00 N ATOM 484 CA GLU A 31 -2.206 4.432 12.792 1.00 0.00 C ATOM 485 C GLU A 31 -3.643 4.200 13.270 1.00 0.00 C ATOM 486 O GLU A 31 -4.119 4.842 14.198 1.00 0.00 O ATOM 487 CB GLU A 31 -1.739 5.863 13.110 1.00 0.00 C ATOM 488 CG GLU A 31 -2.503 6.861 12.240 1.00 0.00 C ATOM 489 CD GLU A 31 -2.102 8.333 12.426 1.00 0.00 C ATOM 490 OE1 GLU A 31 -1.117 8.611 13.108 1.00 0.00 O ATOM 491 OE2 GLU A 31 -2.786 9.194 11.873 1.00 0.00 O ATOM 492 HA GLU A 31 -1.584 3.722 13.337 1.00 0.00 H ATOM 493 HB2 GLU A 31 -1.927 6.080 14.161 1.00 0.00 H ATOM 494 HB3 GLU A 31 -0.671 5.949 12.908 1.00 0.00 H ATOM 495 HG2 GLU A 31 -2.337 6.595 11.196 1.00 0.00 H ATOM 496 HG3 GLU A 31 -3.564 6.768 12.472 1.00 0.00 H ATOM 497 H GLU A 31 -2.874 4.070 10.741 1.00 0.00 H ATOM 498 N CYS A 32 -4.290 3.237 12.589 1.00 0.00 N ATOM 499 CA CYS A 32 -5.677 2.932 12.933 1.00 0.00 C ATOM 500 C CYS A 32 -6.033 1.484 12.563 1.00 0.00 C ATOM 501 O CYS A 32 -5.990 0.585 13.395 1.00 0.00 O ATOM 502 CB CYS A 32 -6.635 3.938 12.258 1.00 0.00 C ATOM 503 SG CYS A 32 -6.575 5.615 12.942 1.00 0.00 S ATOM 504 HA CYS A 32 -5.792 3.029 14.013 1.00 0.00 H ATOM 505 HB2 CYS A 32 -7.653 3.563 12.366 1.00 0.00 H ATOM 506 HB3 CYS A 32 -6.380 3.993 11.200 1.00 0.00 H ATOM 507 HG CYS A 32 -5.299 6.122 12.802 1.00 0.00 H ATOM 508 H CYS A 32 -3.809 2.716 11.828 1.00 0.00 H ATOM 509 N ASP A 33 -6.401 1.331 11.274 1.00 0.00 N ATOM 510 CA ASP A 33 -6.837 0.041 10.753 1.00 0.00 C ATOM 511 C ASP A 33 -5.661 -0.876 10.415 1.00 0.00 C ATOM 512 O ASP A 33 -4.698 -0.499 9.758 1.00 0.00 O ATOM 513 CB ASP A 33 -7.663 0.212 9.461 1.00 0.00 C ATOM 514 CG ASP A 33 -8.921 1.091 9.580 1.00 0.00 C ATOM 515 OD1 ASP A 33 -8.869 2.130 10.233 1.00 0.00 O ATOM 516 OD2 ASP A 33 -9.950 0.721 9.015 1.00 0.00 O ATOM 517 HA ASP A 33 -7.439 -0.406 11.544 1.00 0.00 H ATOM 518 HB2 ASP A 33 -7.015 0.656 8.706 1.00 0.00 H ATOM 519 HB3 ASP A 33 -7.977 -0.778 9.131 1.00 0.00 H ATOM 520 H ASP A 33 -6.373 2.153 10.637 1.00 0.00 H ATOM 521 N GLN A 34 -5.850 -2.124 10.890 1.00 0.00 N ATOM 522 CA GLN A 34 -4.917 -3.216 10.633 1.00 0.00 C ATOM 523 C GLN A 34 -5.582 -4.041 9.515 1.00 0.00 C ATOM 524 O GLN A 34 -5.763 -5.249 9.599 1.00 0.00 O ATOM 525 CB GLN A 34 -4.724 -4.075 11.890 1.00 0.00 C ATOM 526 CG GLN A 34 -4.037 -3.321 13.037 1.00 0.00 C ATOM 527 CD GLN A 34 -3.673 -4.285 14.177 1.00 0.00 C ATOM 528 OE1 GLN A 34 -2.603 -4.879 14.190 1.00 0.00 O ATOM 529 NE2 GLN A 34 -4.616 -4.406 15.124 1.00 0.00 N ATOM 530 HA GLN A 34 -3.928 -2.853 10.351 1.00 0.00 H ATOM 531 HB2 GLN A 34 -5.702 -4.412 12.233 1.00 0.00 H ATOM 532 HB3 GLN A 34 -4.114 -4.940 11.629 1.00 0.00 H ATOM 533 HG2 GLN A 34 -3.128 -2.849 12.663 1.00 0.00 H ATOM 534 HG3 GLN A 34 -4.712 -2.555 13.417 1.00 0.00 H ATOM 535 HE22 GLN A 34 -5.503 -3.869 15.046 1.00 0.00 H ATOM 536 HE21 GLN A 34 -4.460 -5.037 15.936 1.00 0.00 H ATOM 537 H GLN A 34 -6.696 -2.316 11.463 1.00 0.00 H ATOM 538 N ASN A 35 -5.928 -3.249 8.485 1.00 0.00 N ATOM 539 CA ASN A 35 -6.626 -3.668 7.290 1.00 0.00 C ATOM 540 C ASN A 35 -6.501 -2.581 6.200 1.00 0.00 C ATOM 541 O ASN A 35 -6.627 -2.916 5.035 1.00 0.00 O ATOM 542 CB ASN A 35 -8.116 -3.875 7.610 1.00 0.00 C ATOM 543 CG ASN A 35 -8.428 -5.270 8.165 1.00 0.00 C ATOM 544 OD1 ASN A 35 -7.795 -6.261 7.825 1.00 0.00 O ATOM 545 ND2 ASN A 35 -9.471 -5.277 9.006 1.00 0.00 N ATOM 546 HA ASN A 35 -6.187 -4.600 6.933 1.00 0.00 H ATOM 547 HB2 ASN A 35 -8.418 -3.133 8.349 1.00 0.00 H ATOM 548 HB3 ASN A 35 -8.690 -3.730 6.695 1.00 0.00 H ATOM 549 HD22 ASN A 35 -9.954 -4.387 9.243 1.00 0.00 H ATOM 550 HD21 ASN A 35 -9.797 -6.172 9.422 1.00 0.00 H ATOM 551 H ASN A 35 -5.670 -2.244 8.554 1.00 0.00 H ATOM 552 N TRP A 36 -6.246 -1.299 6.587 1.00 0.00 N ATOM 553 CA TRP A 36 -6.136 -0.234 5.579 1.00 0.00 C ATOM 554 C TRP A 36 -4.956 0.714 5.890 1.00 0.00 C ATOM 555 O TRP A 36 -4.841 1.285 6.967 1.00 0.00 O ATOM 556 CB TRP A 36 -7.441 0.578 5.516 1.00 0.00 C ATOM 557 CG TRP A 36 -8.592 -0.335 5.144 1.00 0.00 C ATOM 558 CD1 TRP A 36 -9.316 -1.174 6.004 1.00 0.00 C ATOM 559 CD2 TRP A 36 -9.091 -0.592 3.816 1.00 0.00 C ATOM 560 NE1 TRP A 36 -10.180 -1.918 5.278 1.00 0.00 N ATOM 561 CE2 TRP A 36 -10.074 -1.597 3.935 1.00 0.00 C ATOM 562 CE3 TRP A 36 -8.787 -0.089 2.582 1.00 0.00 C ATOM 563 CZ2 TRP A 36 -10.714 -2.057 2.820 1.00 0.00 C ATOM 564 CZ3 TRP A 36 -9.444 -0.547 1.446 1.00 0.00 C ATOM 565 CH2 TRP A 36 -10.409 -1.540 1.563 1.00 0.00 C ATOM 566 HA TRP A 36 -5.954 -0.709 4.615 1.00 0.00 H ATOM 567 HB2 TRP A 36 -7.635 1.029 6.489 1.00 0.00 H ATOM 568 HB3 TRP A 36 -7.344 1.363 4.766 1.00 0.00 H ATOM 569 HE1 TRP A 36 -10.830 -2.628 5.671 1.00 0.00 H ATOM 570 HD1 TRP A 36 -9.200 -1.219 7.087 1.00 0.00 H ATOM 571 HZ2 TRP A 36 -11.471 -2.836 2.914 1.00 0.00 H ATOM 572 HH2 TRP A 36 -10.924 -1.912 0.677 1.00 0.00 H ATOM 573 HZ3 TRP A 36 -9.203 -0.129 0.468 1.00 0.00 H ATOM 574 HE3 TRP A 36 -8.020 0.680 2.488 1.00 0.00 H ATOM 575 H TRP A 36 -6.129 -1.074 7.596 1.00 0.00 H ATOM 576 N TYR A 37 -4.114 0.831 4.843 1.00 0.00 N ATOM 577 CA TYR A 37 -2.912 1.679 4.829 1.00 0.00 C ATOM 578 C TYR A 37 -3.190 2.925 3.982 1.00 0.00 C ATOM 579 O TYR A 37 -3.850 2.831 2.960 1.00 0.00 O ATOM 580 CB TYR A 37 -1.755 0.988 4.086 1.00 0.00 C ATOM 581 CG TYR A 37 -1.167 -0.189 4.800 1.00 0.00 C ATOM 582 CD1 TYR A 37 -0.828 -0.098 6.141 1.00 0.00 C ATOM 583 CD2 TYR A 37 -0.918 -1.373 4.118 1.00 0.00 C ATOM 584 CE1 TYR A 37 -0.238 -1.162 6.792 1.00 0.00 C ATOM 585 CE2 TYR A 37 -0.334 -2.456 4.758 1.00 0.00 C ATOM 586 CZ TYR A 37 0.020 -2.352 6.116 1.00 0.00 C ATOM 587 OH TYR A 37 0.575 -3.392 6.855 1.00 0.00 O ATOM 588 HA TYR A 37 -2.662 1.894 5.868 1.00 0.00 H ATOM 589 HB3 TYR A 37 -0.964 1.722 3.932 1.00 0.00 H ATOM 590 HB2 TYR A 37 -2.127 0.648 3.119 1.00 0.00 H ATOM 591 HD2 TYR A 37 -1.185 -1.452 3.064 1.00 0.00 H ATOM 592 HE2 TYR A 37 -0.150 -3.382 4.213 1.00 0.00 H ATOM 593 HE1 TYR A 37 0.029 -1.070 7.845 1.00 0.00 H ATOM 594 HD1 TYR A 37 -1.030 0.824 6.687 1.00 0.00 H ATOM 595 HH TYR A 37 1.431 -3.669 6.442 1.00 0.00 H ATOM 596 H TYR A 37 -4.330 0.283 3.986 1.00 0.00 H ATOM 597 N LYS A 38 -2.623 4.068 4.423 1.00 0.00 N ATOM 598 CA LYS A 38 -2.785 5.320 3.684 1.00 0.00 C ATOM 599 C LYS A 38 -1.466 5.574 2.928 1.00 0.00 C ATOM 600 O LYS A 38 -0.535 6.174 3.456 1.00 0.00 O ATOM 601 CB LYS A 38 -3.109 6.444 4.674 1.00 0.00 C ATOM 602 CG LYS A 38 -3.513 7.752 3.992 1.00 0.00 C ATOM 603 CD LYS A 38 -4.050 8.752 5.019 1.00 0.00 C ATOM 604 CE LYS A 38 -4.520 10.042 4.357 1.00 0.00 C ATOM 605 NZ LYS A 38 -5.183 10.960 5.278 1.00 0.00 N ATOM 606 HA LYS A 38 -3.605 5.274 2.967 1.00 0.00 H ATOM 607 HB2 LYS A 38 -3.931 6.118 5.312 1.00 0.00 H ATOM 608 HB3 LYS A 38 -2.227 6.631 5.287 1.00 0.00 H ATOM 609 HG2 LYS A 38 -2.643 8.181 3.495 1.00 0.00 H ATOM 610 HG3 LYS A 38 -4.287 7.547 3.253 1.00 0.00 H ATOM 611 HD2 LYS A 38 -4.889 8.300 5.548 1.00 0.00 H ATOM 612 HD3 LYS A 38 -3.259 8.988 5.730 1.00 0.00 H ATOM 613 HE2 LYS A 38 -5.219 9.787 3.561 1.00 0.00 H ATOM 614 HE3 LYS A 38 -3.653 10.547 3.930 1.00 0.00 H ATOM 615 HZ1 LYS A 38 -6.019 10.496 5.686 1.00 0.00 H ATOM 616 HZ2 LYS A 38 -4.524 11.222 6.039 1.00 0.00 H ATOM 617 HZ3 LYS A 38 -5.476 11.814 4.763 1.00 0.00 H ATOM 618 H LYS A 38 -2.064 4.058 5.300 1.00 0.00 H ATOM 619 N ALA A 39 -1.435 5.060 1.672 1.00 0.00 N ATOM 620 CA ALA A 39 -0.232 5.176 0.842 1.00 0.00 C ATOM 621 C ALA A 39 -0.404 6.205 -0.282 1.00 0.00 C ATOM 622 O ALA A 39 -1.400 6.916 -0.326 1.00 0.00 O ATOM 623 CB ALA A 39 0.123 3.782 0.313 1.00 0.00 C ATOM 624 HA ALA A 39 0.595 5.551 1.446 1.00 0.00 H ATOM 625 HB1 ALA A 39 0.310 3.113 1.153 1.00 0.00 H ATOM 626 HB2 ALA A 39 -0.706 3.398 -0.281 1.00 0.00 H ATOM 627 HB3 ALA A 39 1.017 3.847 -0.308 1.00 0.00 H ATOM 628 H ALA A 39 -2.275 4.578 1.294 1.00 0.00 H ATOM 629 N GLU A 40 0.604 6.219 -1.191 1.00 0.00 N ATOM 630 CA GLU A 40 0.588 7.181 -2.290 1.00 0.00 C ATOM 631 C GLU A 40 0.864 6.515 -3.650 1.00 0.00 C ATOM 632 O GLU A 40 1.743 5.679 -3.817 1.00 0.00 O ATOM 633 CB GLU A 40 1.678 8.220 -1.994 1.00 0.00 C ATOM 634 CG GLU A 40 1.780 9.365 -3.024 1.00 0.00 C ATOM 635 CD GLU A 40 2.926 10.347 -2.709 1.00 0.00 C ATOM 636 OE1 GLU A 40 3.825 9.999 -1.938 1.00 0.00 O ATOM 637 OE2 GLU A 40 2.907 11.453 -3.248 1.00 0.00 O ATOM 638 HA GLU A 40 -0.400 7.636 -2.358 1.00 0.00 H ATOM 639 HB2 GLU A 40 1.472 8.659 -1.018 1.00 0.00 H ATOM 640 HB3 GLU A 40 2.638 7.705 -1.963 1.00 0.00 H ATOM 641 HG2 GLU A 40 1.951 8.933 -4.010 1.00 0.00 H ATOM 642 HG3 GLU A 40 0.839 9.916 -3.028 1.00 0.00 H ATOM 643 H GLU A 40 1.390 5.543 -1.105 1.00 0.00 H ATOM 644 N LEU A 41 0.033 7.005 -4.588 1.00 0.00 N ATOM 645 CA LEU A 41 0.035 6.643 -5.995 1.00 0.00 C ATOM 646 C LEU A 41 -0.681 7.639 -6.870 1.00 0.00 C ATOM 647 O LEU A 41 -1.745 8.158 -6.556 1.00 0.00 O ATOM 648 CB LEU A 41 -0.812 5.393 -6.272 1.00 0.00 C ATOM 649 CG LEU A 41 -0.145 4.061 -6.209 1.00 0.00 C ATOM 650 CD1 LEU A 41 -1.264 3.037 -6.372 1.00 0.00 C ATOM 651 CD2 LEU A 41 0.840 3.934 -7.365 1.00 0.00 C ATOM 652 HA LEU A 41 1.099 6.544 -6.210 1.00 0.00 H ATOM 653 HB2 LEU A 41 -1.622 5.384 -5.543 1.00 0.00 H ATOM 654 HB3 LEU A 41 -1.227 5.499 -7.274 1.00 0.00 H ATOM 655 HG LEU A 41 0.403 3.919 -5.278 1.00 0.00 H ATOM 656 HD21 LEU A 41 0.304 4.030 -8.309 1.00 0.00 H ATOM 657 HD22 LEU A 41 1.590 4.722 -7.290 1.00 0.00 H ATOM 658 HD23 LEU A 41 1.328 2.960 -7.320 1.00 0.00 H ATOM 659 HD11 LEU A 41 -1.987 3.159 -5.566 1.00 0.00 H ATOM 660 HD12 LEU A 41 -1.758 3.190 -7.331 1.00 0.00 H ATOM 661 HD13 LEU A 41 -0.843 2.032 -6.335 1.00 0.00 H ATOM 662 H LEU A 41 -0.672 7.704 -4.279 1.00 0.00 H ATOM 663 N ASN A 42 -0.029 7.768 -8.042 1.00 0.00 N ATOM 664 CA ASN A 42 -0.599 8.507 -9.150 1.00 0.00 C ATOM 665 C ASN A 42 -1.011 9.955 -8.818 1.00 0.00 C ATOM 666 O ASN A 42 -2.038 10.450 -9.265 1.00 0.00 O ATOM 667 CB ASN A 42 -1.754 7.575 -9.600 1.00 0.00 C ATOM 668 CG ASN A 42 -1.783 7.338 -11.106 1.00 0.00 C ATOM 669 OD1 ASN A 42 -2.049 8.217 -11.913 1.00 0.00 O ATOM 670 ND2 ASN A 42 -1.474 6.066 -11.405 1.00 0.00 N ATOM 671 HA ASN A 42 0.116 8.706 -9.948 1.00 0.00 H ATOM 672 HB2 ASN A 42 -1.638 6.613 -9.100 1.00 0.00 H ATOM 673 HB3 ASN A 42 -2.700 8.027 -9.302 1.00 0.00 H ATOM 674 HD22 ASN A 42 -1.262 5.390 -10.644 1.00 0.00 H ATOM 675 HD21 ASN A 42 -1.447 5.757 -12.398 1.00 0.00 H ATOM 676 H ASN A 42 0.906 7.326 -8.154 1.00 0.00 H ATOM 677 N GLY A 43 -0.146 10.588 -7.997 1.00 0.00 N ATOM 678 CA GLY A 43 -0.373 11.966 -7.574 1.00 0.00 C ATOM 679 C GLY A 43 -1.530 12.132 -6.576 1.00 0.00 C ATOM 680 O GLY A 43 -2.028 13.233 -6.376 1.00 0.00 O ATOM 681 HA3 GLY A 43 -0.594 12.564 -8.458 1.00 0.00 H ATOM 682 HA2 GLY A 43 0.539 12.336 -7.106 1.00 0.00 H ATOM 683 H GLY A 43 0.699 10.084 -7.659 1.00 0.00 H ATOM 684 N LYS A 44 -1.933 10.989 -5.974 1.00 0.00 N ATOM 685 CA LYS A 44 -3.007 10.941 -5.002 1.00 0.00 C ATOM 686 C LYS A 44 -2.524 10.086 -3.821 1.00 0.00 C ATOM 687 O LYS A 44 -1.495 9.426 -3.889 1.00 0.00 O ATOM 688 CB LYS A 44 -4.243 10.330 -5.689 1.00 0.00 C ATOM 689 CG LYS A 44 -4.766 11.220 -6.827 1.00 0.00 C ATOM 690 CD LYS A 44 -6.091 10.723 -7.417 1.00 0.00 C ATOM 691 CE LYS A 44 -6.599 11.643 -8.533 1.00 0.00 C ATOM 692 NZ LYS A 44 -7.900 11.231 -9.056 1.00 0.00 N ATOM 693 HA LYS A 44 -3.279 11.928 -4.629 1.00 0.00 H ATOM 694 HB2 LYS A 44 -3.973 9.356 -6.098 1.00 0.00 H ATOM 695 HB3 LYS A 44 -5.032 10.205 -4.948 1.00 0.00 H ATOM 696 HG2 LYS A 44 -4.915 12.228 -6.440 1.00 0.00 H ATOM 697 HG3 LYS A 44 -4.019 11.244 -7.621 1.00 0.00 H ATOM 698 HD2 LYS A 44 -5.943 9.723 -7.824 1.00 0.00 H ATOM 699 HD3 LYS A 44 -6.838 10.684 -6.624 1.00 0.00 H ATOM 700 HE2 LYS A 44 -5.876 11.634 -9.349 1.00 0.00 H ATOM 701 HE3 LYS A 44 -6.686 12.655 -8.138 1.00 0.00 H ATOM 702 HZ1 LYS A 44 -7.827 10.269 -9.444 1.00 0.00 H ATOM 703 HZ2 LYS A 44 -8.601 11.244 -8.288 1.00 0.00 H ATOM 704 HZ3 LYS A 44 -8.194 11.888 -9.807 1.00 0.00 H ATOM 705 H LYS A 44 -1.449 10.102 -6.221 1.00 0.00 H ATOM 706 N ASP A 45 -3.337 10.144 -2.752 1.00 0.00 N ATOM 707 CA ASP A 45 -3.062 9.388 -1.529 1.00 0.00 C ATOM 708 C ASP A 45 -4.428 8.890 -0.993 1.00 0.00 C ATOM 709 O ASP A 45 -5.425 9.605 -1.013 1.00 0.00 O ATOM 710 CB ASP A 45 -2.204 10.219 -0.546 1.00 0.00 C ATOM 711 CG ASP A 45 -3.002 10.933 0.560 1.00 0.00 C ATOM 712 OD1 ASP A 45 -3.373 10.267 1.524 1.00 0.00 O ATOM 713 OD2 ASP A 45 -3.237 12.136 0.451 1.00 0.00 O ATOM 714 HA ASP A 45 -2.443 8.508 -1.704 1.00 0.00 H ATOM 715 HB2 ASP A 45 -1.488 9.549 -0.070 1.00 0.00 H ATOM 716 HB3 ASP A 45 -1.667 10.975 -1.119 1.00 0.00 H ATOM 717 H ASP A 45 -4.186 10.743 -2.795 1.00 0.00 H ATOM 718 N GLY A 46 -4.412 7.617 -0.550 1.00 0.00 N ATOM 719 CA GLY A 46 -5.656 7.014 -0.089 1.00 0.00 C ATOM 720 C GLY A 46 -5.429 5.663 0.564 1.00 0.00 C ATOM 721 O GLY A 46 -4.324 5.137 0.629 1.00 0.00 O ATOM 722 HA3 GLY A 46 -6.321 6.885 -0.943 1.00 0.00 H ATOM 723 HA2 GLY A 46 -6.123 7.681 0.636 1.00 0.00 H ATOM 724 H GLY A 46 -3.525 7.073 -0.537 1.00 0.00 H ATOM 725 N PHE A 47 -6.580 5.129 1.008 1.00 0.00 N ATOM 726 CA PHE A 47 -6.608 3.843 1.686 1.00 0.00 C ATOM 727 C PHE A 47 -6.545 2.676 0.680 1.00 0.00 C ATOM 728 O PHE A 47 -7.117 2.715 -0.402 1.00 0.00 O ATOM 729 CB PHE A 47 -7.860 3.803 2.564 1.00 0.00 C ATOM 730 CG PHE A 47 -7.737 4.818 3.667 1.00 0.00 C ATOM 731 CD1 PHE A 47 -6.970 4.546 4.796 1.00 0.00 C ATOM 732 CD2 PHE A 47 -8.362 6.053 3.559 1.00 0.00 C ATOM 733 CE1 PHE A 47 -6.821 5.501 5.793 1.00 0.00 C ATOM 734 CE2 PHE A 47 -8.209 7.013 4.548 1.00 0.00 C ATOM 735 CZ PHE A 47 -7.441 6.738 5.670 1.00 0.00 C ATOM 736 HA PHE A 47 -5.728 3.725 2.318 1.00 0.00 H ATOM 737 HB2 PHE A 47 -8.736 4.031 1.957 1.00 0.00 H ATOM 738 HB3 PHE A 47 -7.968 2.808 2.997 1.00 0.00 H ATOM 739 HD2 PHE A 47 -8.980 6.270 2.688 1.00 0.00 H ATOM 740 HE2 PHE A 47 -8.693 7.984 4.444 1.00 0.00 H ATOM 741 HZ PHE A 47 -7.325 7.489 6.451 1.00 0.00 H ATOM 742 HE1 PHE A 47 -6.217 5.280 6.673 1.00 0.00 H ATOM 743 HD1 PHE A 47 -6.483 3.576 4.898 1.00 0.00 H ATOM 744 H PHE A 47 -7.470 5.647 0.863 1.00 0.00 H ATOM 745 N ILE A 48 -5.774 1.656 1.114 1.00 0.00 N ATOM 746 CA ILE A 48 -5.561 0.433 0.343 1.00 0.00 C ATOM 747 C ILE A 48 -5.580 -0.752 1.340 1.00 0.00 C ATOM 748 O ILE A 48 -5.067 -0.616 2.441 1.00 0.00 O ATOM 749 CB ILE A 48 -4.230 0.526 -0.437 1.00 0.00 C ATOM 750 CG1 ILE A 48 -2.998 0.690 0.477 1.00 0.00 C ATOM 751 CG2 ILE A 48 -4.280 1.657 -1.481 1.00 0.00 C ATOM 752 CD1 ILE A 48 -1.667 0.577 -0.269 1.00 0.00 C ATOM 753 HA ILE A 48 -6.345 0.286 -0.400 1.00 0.00 H ATOM 754 HB ILE A 48 -4.114 -0.429 -0.950 1.00 0.00 H ATOM 755 HG12 ILE A 48 -3.047 1.671 0.950 1.00 0.00 H ATOM 756 HG13 ILE A 48 -3.031 -0.084 1.244 1.00 0.00 H ATOM 757 HD11 ILE A 48 -1.598 -0.404 -0.739 1.00 0.00 H ATOM 758 HD12 ILE A 48 -1.613 1.352 -1.033 1.00 0.00 H ATOM 759 HD13 ILE A 48 -0.845 0.702 0.436 1.00 0.00 H ATOM 760 HG21 ILE A 48 -5.087 1.462 -2.187 1.00 0.00 H ATOM 761 HG22 ILE A 48 -4.458 2.607 -0.977 1.00 0.00 H ATOM 762 HG23 ILE A 48 -3.331 1.699 -2.015 1.00 0.00 H ATOM 763 H ILE A 48 -5.310 1.745 2.040 1.00 0.00 H ATOM 764 N PRO A 49 -6.182 -1.917 0.953 1.00 0.00 N ATOM 765 CA PRO A 49 -6.241 -3.079 1.844 1.00 0.00 C ATOM 766 C PRO A 49 -4.879 -3.763 2.049 1.00 0.00 C ATOM 767 O PRO A 49 -4.126 -3.906 1.095 1.00 0.00 O ATOM 768 CB PRO A 49 -7.224 -4.054 1.189 1.00 0.00 C ATOM 769 CG PRO A 49 -7.569 -3.486 -0.189 1.00 0.00 C ATOM 770 CD PRO A 49 -6.852 -2.140 -0.329 1.00 0.00 C ATOM 771 HA PRO A 49 -6.554 -2.761 2.838 1.00 0.00 H ATOM 772 HD3 PRO A 49 -6.123 -2.179 -1.138 1.00 0.00 H ATOM 773 HD2 PRO A 49 -7.570 -1.344 -0.527 1.00 0.00 H ATOM 774 HG3 PRO A 49 -8.646 -3.344 -0.273 1.00 0.00 H ATOM 775 HG2 PRO A 49 -7.232 -4.170 -0.968 1.00 0.00 H ATOM 776 HB2 PRO A 49 -6.763 -5.036 1.084 1.00 0.00 H ATOM 777 HB3 PRO A 49 -8.126 -4.140 1.795 1.00 0.00 H ATOM 778 N LYS A 50 -4.601 -4.213 3.306 1.00 0.00 N ATOM 779 CA LYS A 50 -3.290 -4.863 3.493 1.00 0.00 C ATOM 780 C LYS A 50 -3.228 -6.263 2.830 1.00 0.00 C ATOM 781 O LYS A 50 -2.141 -6.748 2.553 1.00 0.00 O ATOM 782 CB LYS A 50 -2.935 -5.050 4.981 1.00 0.00 C ATOM 783 CG LYS A 50 -3.291 -3.873 5.891 1.00 0.00 C ATOM 784 CD LYS A 50 -2.793 -4.024 7.339 1.00 0.00 C ATOM 785 CE LYS A 50 -2.959 -5.426 7.930 1.00 0.00 C ATOM 786 NZ LYS A 50 -2.560 -5.483 9.332 1.00 0.00 N ATOM 787 HA LYS A 50 -2.576 -4.189 3.019 1.00 0.00 H ATOM 788 HB2 LYS A 50 -3.464 -5.930 5.346 1.00 0.00 H ATOM 789 HB3 LYS A 50 -1.860 -5.218 5.053 1.00 0.00 H ATOM 790 HG2 LYS A 50 -2.851 -2.969 5.470 1.00 0.00 H ATOM 791 HG3 LYS A 50 -4.376 -3.772 5.911 1.00 0.00 H ATOM 792 HD2 LYS A 50 -1.734 -3.769 7.362 1.00 0.00 H ATOM 793 HD3 LYS A 50 -3.348 -3.324 7.964 1.00 0.00 H ATOM 794 HE2 LYS A 50 -2.343 -6.123 7.361 1.00 0.00 H ATOM 795 HE3 LYS A 50 -4.006 -5.719 7.850 1.00 0.00 H ATOM 796 HZ1 LYS A 50 -1.560 -5.212 9.418 1.00 0.00 H ATOM 797 HZ2 LYS A 50 -3.147 -4.827 9.885 1.00 0.00 H ATOM 798 HZ3 LYS A 50 -2.690 -6.451 9.689 1.00 0.00 H ATOM 799 H LYS A 50 -5.276 -4.104 4.090 1.00 0.00 H ATOM 800 N ASN A 51 -4.406 -6.890 2.574 1.00 0.00 N ATOM 801 CA ASN A 51 -4.398 -8.221 1.939 1.00 0.00 C ATOM 802 C ASN A 51 -4.196 -8.166 0.409 1.00 0.00 C ATOM 803 O ASN A 51 -3.849 -9.171 -0.198 1.00 0.00 O ATOM 804 CB ASN A 51 -5.559 -9.119 2.378 1.00 0.00 C ATOM 805 CG ASN A 51 -6.877 -8.372 2.470 1.00 0.00 C ATOM 806 OD1 ASN A 51 -7.176 -7.753 3.479 1.00 0.00 O ATOM 807 ND2 ASN A 51 -7.637 -8.463 1.377 1.00 0.00 N ATOM 808 HA ASN A 51 -3.507 -8.717 2.324 1.00 0.00 H ATOM 809 HB2 ASN A 51 -5.666 -9.928 1.656 1.00 0.00 H ATOM 810 HB3 ASN A 51 -5.326 -9.537 3.357 1.00 0.00 H ATOM 811 HD22 ASN A 51 -7.307 -9.012 0.558 1.00 0.00 H ATOM 812 HD21 ASN A 51 -8.560 -7.985 1.344 1.00 0.00 H ATOM 813 H ASN A 51 -5.307 -6.434 2.824 1.00 0.00 H ATOM 814 N TYR A 52 -4.344 -6.955 -0.172 1.00 0.00 N ATOM 815 CA TYR A 52 -4.109 -6.849 -1.619 1.00 0.00 C ATOM 816 C TYR A 52 -2.641 -6.466 -1.959 1.00 0.00 C ATOM 817 O TYR A 52 -2.285 -6.390 -3.129 1.00 0.00 O ATOM 818 CB TYR A 52 -5.070 -5.796 -2.206 1.00 0.00 C ATOM 819 CG TYR A 52 -6.371 -6.401 -2.650 1.00 0.00 C ATOM 820 CD1 TYR A 52 -7.295 -6.901 -1.744 1.00 0.00 C ATOM 821 CD2 TYR A 52 -6.654 -6.484 -4.006 1.00 0.00 C ATOM 822 CE1 TYR A 52 -8.471 -7.491 -2.188 1.00 0.00 C ATOM 823 CE2 TYR A 52 -7.818 -7.073 -4.465 1.00 0.00 C ATOM 824 CZ TYR A 52 -8.750 -7.594 -3.559 1.00 0.00 C ATOM 825 OH TYR A 52 -9.914 -8.239 -3.983 1.00 0.00 O ATOM 826 HA TYR A 52 -4.293 -7.829 -2.059 1.00 0.00 H ATOM 827 HB3 TYR A 52 -4.592 -5.323 -3.064 1.00 0.00 H ATOM 828 HB2 TYR A 52 -5.274 -5.043 -1.445 1.00 0.00 H ATOM 829 HD2 TYR A 52 -5.943 -6.076 -4.725 1.00 0.00 H ATOM 830 HE2 TYR A 52 -8.011 -7.132 -5.536 1.00 0.00 H ATOM 831 HE1 TYR A 52 -9.186 -7.879 -1.462 1.00 0.00 H ATOM 832 HD1 TYR A 52 -7.096 -6.830 -0.675 1.00 0.00 H ATOM 833 HH TYR A 52 -10.434 -8.531 -3.193 1.00 0.00 H ATOM 834 H TYR A 52 -4.616 -6.122 0.388 1.00 0.00 H ATOM 835 N ILE A 53 -1.820 -6.245 -0.902 1.00 0.00 N ATOM 836 CA ILE A 53 -0.397 -5.889 -1.070 1.00 0.00 C ATOM 837 C ILE A 53 0.512 -6.750 -0.150 1.00 0.00 C ATOM 838 O ILE A 53 0.081 -7.302 0.854 1.00 0.00 O ATOM 839 CB ILE A 53 -0.183 -4.356 -0.871 1.00 0.00 C ATOM 840 CG1 ILE A 53 1.017 -3.991 0.032 1.00 0.00 C ATOM 841 CG2 ILE A 53 -1.450 -3.628 -0.400 1.00 0.00 C ATOM 842 CD1 ILE A 53 1.163 -2.514 0.287 1.00 0.00 C ATOM 843 HA ILE A 53 -0.100 -6.119 -2.093 1.00 0.00 H ATOM 844 HB ILE A 53 0.061 -4.000 -1.872 1.00 0.00 H ATOM 845 HG12 ILE A 53 0.891 -4.494 0.991 1.00 0.00 H ATOM 846 HG13 ILE A 53 1.928 -4.348 -0.447 1.00 0.00 H ATOM 847 HD11 ILE A 53 1.303 -1.995 -0.661 1.00 0.00 H ATOM 848 HD12 ILE A 53 0.264 -2.141 0.778 1.00 0.00 H ATOM 849 HD13 ILE A 53 2.027 -2.341 0.928 1.00 0.00 H ATOM 850 HG21 ILE A 53 -2.239 -3.759 -1.140 1.00 0.00 H ATOM 851 HG22 ILE A 53 -1.773 -4.044 0.554 1.00 0.00 H ATOM 852 HG23 ILE A 53 -1.234 -2.566 -0.281 1.00 0.00 H ATOM 853 H ILE A 53 -2.206 -6.329 0.060 1.00 0.00 H ATOM 854 N GLU A 54 1.792 -6.801 -0.591 1.00 0.00 N ATOM 855 CA GLU A 54 2.914 -7.438 0.088 1.00 0.00 C ATOM 856 C GLU A 54 3.749 -6.261 0.618 1.00 0.00 C ATOM 857 O GLU A 54 4.273 -5.446 -0.131 1.00 0.00 O ATOM 858 CB GLU A 54 3.762 -8.296 -0.856 1.00 0.00 C ATOM 859 CG GLU A 54 4.926 -8.978 -0.113 1.00 0.00 C ATOM 860 CD GLU A 54 5.699 -9.950 -1.018 1.00 0.00 C ATOM 861 OE1 GLU A 54 6.340 -9.489 -1.962 1.00 0.00 O ATOM 862 OE2 GLU A 54 5.656 -11.153 -0.765 1.00 0.00 O ATOM 863 HA GLU A 54 2.568 -8.117 0.867 1.00 0.00 H ATOM 864 HB2 GLU A 54 3.129 -9.063 -1.302 1.00 0.00 H ATOM 865 HB3 GLU A 54 4.168 -7.660 -1.643 1.00 0.00 H ATOM 866 HG2 GLU A 54 5.612 -8.211 0.246 1.00 0.00 H ATOM 867 HG3 GLU A 54 4.525 -9.531 0.736 1.00 0.00 H ATOM 868 H GLU A 54 1.994 -6.341 -1.502 1.00 0.00 H ATOM 869 N MET A 55 3.815 -6.236 1.952 1.00 0.00 N ATOM 870 CA MET A 55 4.492 -5.174 2.670 1.00 0.00 C ATOM 871 C MET A 55 5.979 -5.499 2.866 1.00 0.00 C ATOM 872 O MET A 55 6.387 -6.632 3.092 1.00 0.00 O ATOM 873 CB MET A 55 3.746 -4.998 3.995 1.00 0.00 C ATOM 874 CG MET A 55 2.216 -4.905 3.794 1.00 0.00 C ATOM 875 SD MET A 55 1.321 -5.316 5.293 1.00 0.00 S ATOM 876 CE MET A 55 1.893 -6.997 5.561 1.00 0.00 C ATOM 877 HA MET A 55 4.476 -4.240 2.109 1.00 0.00 H ATOM 878 HB2 MET A 55 3.965 -5.851 4.638 1.00 0.00 H ATOM 879 HB3 MET A 55 4.094 -4.084 4.476 1.00 0.00 H ATOM 880 HG2 MET A 55 1.921 -5.597 3.005 1.00 0.00 H ATOM 881 HG3 MET A 55 1.960 -3.888 3.498 1.00 0.00 H ATOM 882 HE1 MET A 55 1.622 -7.613 4.703 1.00 0.00 H ATOM 883 HE2 MET A 55 2.976 -6.996 5.681 1.00 0.00 H ATOM 884 HE3 MET A 55 1.427 -7.399 6.460 1.00 0.00 H ATOM 885 H MET A 55 3.366 -7.003 2.493 1.00 0.00 H ATOM 886 N LYS A 56 6.740 -4.392 2.786 1.00 0.00 N ATOM 887 CA LYS A 56 8.192 -4.384 2.901 1.00 0.00 C ATOM 888 C LYS A 56 8.547 -2.977 3.428 1.00 0.00 C ATOM 889 O LYS A 56 8.861 -2.086 2.653 1.00 0.00 O ATOM 890 CB LYS A 56 8.828 -4.578 1.498 1.00 0.00 C ATOM 891 CG LYS A 56 8.445 -5.873 0.757 1.00 0.00 C ATOM 892 CD LYS A 56 9.116 -7.136 1.315 1.00 0.00 C ATOM 893 CE LYS A 56 10.547 -7.336 0.799 1.00 0.00 C ATOM 894 NZ LYS A 56 10.587 -7.702 -0.616 1.00 0.00 N ATOM 895 HA LYS A 56 8.555 -5.178 3.553 1.00 0.00 H ATOM 896 HB2 LYS A 56 8.527 -3.735 0.875 1.00 0.00 H ATOM 897 HB3 LYS A 56 9.911 -4.570 1.618 1.00 0.00 H ATOM 898 HG2 LYS A 56 7.365 -6.000 0.825 1.00 0.00 H ATOM 899 HG3 LYS A 56 8.731 -5.767 -0.289 1.00 0.00 H ATOM 900 HD2 LYS A 56 9.146 -7.062 2.402 1.00 0.00 H ATOM 901 HD3 LYS A 56 8.519 -8.002 1.028 1.00 0.00 H ATOM 902 HE2 LYS A 56 11.020 -8.129 1.379 1.00 0.00 H ATOM 903 HE3 LYS A 56 11.101 -6.407 0.936 1.00 0.00 H ATOM 904 HZ1 LYS A 56 10.068 -8.592 -0.757 1.00 0.00 H ATOM 905 HZ2 LYS A 56 10.145 -6.948 -1.180 1.00 0.00 H ATOM 906 HZ3 LYS A 56 11.576 -7.825 -0.913 1.00 0.00 H ATOM 907 H LYS A 56 6.260 -3.482 2.632 1.00 0.00 H ATOM 908 N PRO A 57 8.470 -2.790 4.780 1.00 0.00 N ATOM 909 CA PRO A 57 8.739 -1.490 5.404 1.00 0.00 C ATOM 910 C PRO A 57 10.188 -0.999 5.227 1.00 0.00 C ATOM 911 O PRO A 57 10.592 -0.637 4.130 1.00 0.00 O ATOM 912 CB PRO A 57 8.249 -1.659 6.853 1.00 0.00 C ATOM 913 CG PRO A 57 8.337 -3.163 7.118 1.00 0.00 C ATOM 914 CD PRO A 57 8.090 -3.819 5.754 1.00 0.00 C ATOM 915 HA PRO A 57 8.208 -0.671 4.919 1.00 0.00 H ATOM 916 HD3 PRO A 57 8.708 -4.709 5.636 1.00 0.00 H ATOM 917 HD2 PRO A 57 7.040 -4.089 5.640 1.00 0.00 H ATOM 918 HG3 PRO A 57 7.577 -3.471 7.836 1.00 0.00 H ATOM 919 HG2 PRO A 57 9.323 -3.429 7.499 1.00 0.00 H ATOM 920 HB2 PRO A 57 8.889 -1.108 7.543 1.00 0.00 H ATOM 921 HB3 PRO A 57 7.222 -1.310 6.955 1.00 0.00 H TER 922 PRO A 57 HETATM 923 C ACE A 1 -7.245 -14.636 -9.743 1.00 0.18 C HETATM 924 O ACE A 1 -7.815 -13.827 -10.464 1.00 -0.40 O HETATM 925 CH3 ACE A 1 -5.917 -15.276 -10.147 1.00 0.03 C HETATM 926 H1 ACE A 1 -5.588 -15.967 -9.357 1.00 0.05 H HETATM 927 H2 ACE A 1 -5.159 -14.491 -10.287 1.00 0.05 H HETATM 928 H3 ACE A 1 -6.048 -15.831 -11.088 1.00 0.05 H HETATM 929 N ACE A 1 -7.677 -15.045 -8.531 1.00 -0.27 N HETATM 930 CA ACE A 1 -8.856 -14.472 -7.882 1.00 0.13 C HETATM 931 C ACE A 1 -8.399 -13.802 -6.569 1.00 0.21 C HETATM 932 O ACE A 1 -8.231 -14.472 -5.556 1.00 -0.39 O HETATM 933 N ACE A 1 -8.194 -12.453 -6.611 1.00 -0.25 N HETATM 934 CA ACE A 1 -7.768 -11.711 -5.428 1.00 0.13 C HETATM 935 C ACE A 1 -8.689 -11.866 -4.176 1.00 0.21 C HETATM 936 O ACE A 1 -9.884 -12.109 -4.296 1.00 -0.39 O HETATM 937 N ACE A 1 -8.059 -11.720 -2.972 1.00 -0.25 N HETATM 938 CA ACE A 1 -8.709 -11.816 -1.659 1.00 0.13 C HETATM 939 C ACE A 1 -9.996 -10.992 -1.423 1.00 0.21 C HETATM 940 O ACE A 1 -10.286 -10.038 -2.128 1.00 -0.39 O HETATM 941 N ACE A 1 -10.761 -11.392 -0.364 1.00 -0.25 N HETATM 942 CA ACE A 1 -11.949 -10.654 0.067 1.00 0.13 C HETATM 943 C ACE A 1 -11.435 -9.491 0.921 1.00 0.20 C HETATM 944 O ACE A 1 -10.710 -9.653 1.896 1.00 -0.39 O HETATM 945 N ACE A 1 -11.838 -8.310 0.444 1.00 -0.26 N HETATM 946 CA ACE A 1 -11.414 -7.067 1.049 1.00 0.13 C HETATM 947 C ACE A 1 -12.032 -6.858 2.455 1.00 0.21 C HETATM 948 O ACE A 1 -13.202 -7.153 2.662 1.00 -0.39 O HETATM 949 N ACE A 1 -11.215 -6.337 3.414 1.00 -0.25 N HETATM 950 CA ACE A 1 -11.710 -6.075 4.769 1.00 0.13 C HETATM 951 C ACE A 1 -12.836 -5.012 4.843 1.00 0.21 C HETATM 952 O ACE A 1 -12.978 -4.175 3.962 1.00 -0.39 O HETATM 953 N ACE A 1 -13.643 -5.065 5.939 1.00 -0.25 N HETATM 954 CA ACE A 1 -14.690 -4.065 6.158 1.00 0.13 C HETATM 955 C ACE A 1 -14.000 -2.775 6.657 1.00 0.20 C HETATM 956 O ACE A 1 -13.428 -2.748 7.741 1.00 -0.39 O HETATM 957 N ACE A 1 -14.084 -1.724 5.810 1.00 -0.26 N HETATM 958 CA ACE A 1 -13.423 -0.450 6.113 1.00 0.13 C HETATM 959 C ACE A 1 -14.306 0.525 6.915 1.00 0.20 C HETATM 960 O ACE A 1 -14.728 1.581 6.464 1.00 -0.39 O HETATM 961 N ACE A 1 -14.538 0.063 8.158 1.00 -0.26 N HETATM 962 CA ACE A 1 -15.314 0.788 9.156 1.00 0.13 C HETATM 963 C ACE A 1 -14.933 0.211 10.529 1.00 0.20 C HETATM 964 O ACE A 1 -15.294 -0.906 10.876 1.00 -0.39 O HETATM 965 N ACE A 1 -14.189 1.051 11.275 1.00 -0.26 N HETATM 966 CA ACE A 1 -13.737 0.683 12.614 1.00 0.13 C HETATM 967 C ACE A 1 -14.839 0.979 13.660 1.00 0.20 C HETATM 968 O ACE A 1 -15.027 0.205 14.588 1.00 -0.39 O HETATM 969 N ACE A 1 -15.577 2.095 13.462 1.00 -0.30 N HETATM 970 H96 ACE A 1 -16.303 2.335 14.107 1.00 0.18 H HETATM 971 H97 ACE A 1 -15.397 2.680 12.671 1.00 0.18 H HETATM 972 CB ACE A 1 -12.445 1.445 12.949 1.00 -0.01 C HETATM 973 CG ACE A 1 -11.281 1.123 11.996 1.00 -0.02 C HETATM 974 CD ACE A 1 -10.904 -0.371 11.938 1.00 0.06 C HETATM 975 NE ACE A 1 -10.774 -0.934 13.280 1.00 -0.27 N HETATM 976 CZ ACE A 1 -9.734 -0.640 14.087 1.00 0.29 C HETATM 977 NH1 ACE A 1 -8.753 0.144 13.673 1.00 -0.28 N HETATM 978 H92 ACE A 1 -7.966 0.359 14.301 1.00 0.26 H HETATM 979 H93 ACE A 1 -8.776 0.540 12.722 1.00 0.26 H HETATM 980 NH2 ACE A 1 -9.690 -1.140 15.313 1.00 -0.28 N HETATM 981 H94 ACE A 1 -10.448 -1.752 15.647 1.00 0.26 H HETATM 982 H95 ACE A 1 -8.898 -0.917 15.932 1.00 0.26 H HETATM 983 H91 ACE A 1 -11.502 -1.578 13.622 1.00 0.26 H HETATM 984 H89 ACE A 1 -9.946 -0.479 11.409 1.00 0.07 H HETATM 985 H90 ACE A 1 -11.688 -0.918 11.393 1.00 0.07 H HETATM 986 H87 ACE A 1 -10.398 1.689 12.327 1.00 0.03 H HETATM 987 H88 ACE A 1 -11.565 1.446 10.984 1.00 0.03 H HETATM 988 H85 ACE A 1 -12.140 1.182 13.973 1.00 0.03 H HETATM 989 H86 ACE A 1 -12.652 2.524 12.894 1.00 0.03 H HETATM 990 H84 ACE A 1 -13.523 -0.396 12.630 1.00 0.08 H HETATM 991 H83 ACE A 1 -13.941 1.946 10.904 1.00 0.19 H HETATM 992 CB ACE A 1 -16.835 0.666 8.940 1.00 -0.01 C HETATM 993 CG ACE A 1 -17.387 1.538 7.798 1.00 -0.02 C HETATM 994 CD ACE A 1 -18.913 1.672 7.859 1.00 0.06 C HETATM 995 NE ACE A 1 -19.277 2.461 9.029 1.00 -0.27 N HETATM 996 CZ ACE A 1 -20.507 2.462 9.579 1.00 0.29 C HETATM 997 NH1 ACE A 1 -21.504 1.779 9.033 1.00 -0.28 N HETATM 998 H79 ACE A 1 -22.437 1.793 9.469 1.00 0.26 H HETATM 999 H80 ACE A 1 -21.345 1.235 8.173 1.00 0.26 H HETATM 1000 NH2 ACE A 1 -20.712 3.159 10.688 1.00 -0.28 N HETATM 1001 H81 ACE A 1 -19.938 3.690 11.113 1.00 0.26 H HETATM 1002 H82 ACE A 1 -21.645 3.170 11.125 1.00 0.26 H HETATM 1003 H78 ACE A 1 -18.552 3.052 9.460 1.00 0.26 H HETATM 1004 H76 ACE A 1 -19.368 0.673 7.933 1.00 0.07 H HETATM 1005 H77 ACE A 1 -19.275 2.174 6.949 1.00 0.07 H HETATM 1006 H74 ACE A 1 -17.110 1.081 6.837 1.00 0.03 H HETATM 1007 H75 ACE A 1 -16.940 2.541 7.870 1.00 0.03 H HETATM 1008 H72 ACE A 1 -17.340 0.960 9.872 1.00 0.03 H HETATM 1009 H73 ACE A 1 -17.067 -0.385 8.713 1.00 0.03 H HETATM 1010 H71 ACE A 1 -15.042 1.853 9.115 1.00 0.08 H HETATM 1011 H70 ACE A 1 -14.157 -0.827 8.410 1.00 0.19 H HETATM 1012 CB ACE A 1 -12.770 0.088 4.828 1.00 -0.01 C HETATM 1013 CG ACE A 1 -13.588 0.959 3.864 1.00 -0.02 C HETATM 1014 CD ACE A 1 -13.232 2.447 3.971 1.00 0.06 C HETATM 1015 NE ACE A 1 -14.047 3.258 3.075 1.00 -0.27 N HETATM 1016 CZ ACE A 1 -15.272 3.719 3.404 1.00 0.29 C HETATM 1017 NH1 ACE A 1 -15.850 3.382 4.550 1.00 -0.28 N HETATM 1018 H66 ACE A 1 -16.786 3.745 4.781 1.00 0.26 H HETATM 1019 H67 ACE A 1 -15.363 2.757 5.208 1.00 0.26 H HETATM 1020 NH2 ACE A 1 -15.906 4.529 2.569 1.00 -0.28 N HETATM 1021 H68 ACE A 1 -15.466 4.796 1.677 1.00 0.26 H HETATM 1022 H69 ACE A 1 -16.839 4.891 2.812 1.00 0.26 H HETATM 1023 H65 ACE A 1 -13.669 3.491 2.145 1.00 0.26 H HETATM 1024 H63 ACE A 1 -12.172 2.580 3.709 1.00 0.07 H HETATM 1025 H64 ACE A 1 -13.399 2.781 5.006 1.00 0.07 H HETATM 1026 H61 ACE A 1 -14.656 0.834 4.096 1.00 0.03 H HETATM 1027 H62 ACE A 1 -13.395 0.623 2.835 1.00 0.03 H HETATM 1028 H59 ACE A 1 -12.427 -0.786 4.255 1.00 0.03 H HETATM 1029 H60 ACE A 1 -11.901 0.686 5.139 1.00 0.03 H HETATM 1030 H58 ACE A 1 -12.589 -0.689 6.789 1.00 0.08 H HETATM 1031 H57 ACE A 1 -14.606 -1.817 4.962 1.00 0.19 H HETATM 1032 CB ACE A 1 -15.556 -4.690 7.258 1.00 -0.01 C HETATM 1033 CG ACE A 1 -14.615 -5.640 8.011 1.00 -0.03 C HETATM 1034 CD ACE A 1 -13.610 -6.110 6.958 1.00 0.04 C HETATM 1035 H55 ACE A 1 -12.603 -6.200 7.392 1.00 0.05 H HETATM 1036 H56 ACE A 1 -13.914 -7.078 6.534 1.00 0.05 H HETATM 1037 H53 ACE A 1 -15.174 -6.494 8.422 1.00 0.03 H HETATM 1038 H54 ACE A 1 -14.102 -5.111 8.827 1.00 0.03 H HETATM 1039 H51 ACE A 1 -16.397 -5.247 6.819 1.00 0.03 H HETATM 1040 H52 ACE A 1 -15.943 -3.913 7.934 1.00 0.03 H HETATM 1041 H50 ACE A 1 -15.275 -3.867 5.248 1.00 0.08 H HETATM 1042 CB ACE A 1 -10.485 -5.511 5.512 1.00 -0.01 C HETATM 1043 CG ACE A 1 -9.257 -5.867 4.676 1.00 -0.03 C HETATM 1044 CD ACE A 1 -9.778 -6.075 3.255 1.00 0.04 C HETATM 1045 H48 ACE A 1 -9.614 -5.173 2.647 1.00 0.05 H HETATM 1046 H49 ACE A 1 -9.278 -6.933 2.781 1.00 0.05 H HETATM 1047 H46 ACE A 1 -8.789 -6.788 5.053 1.00 0.03 H HETATM 1048 H47 ACE A 1 -8.524 -5.047 4.701 1.00 0.03 H HETATM 1049 H44 ACE A 1 -10.407 -5.964 6.511 1.00 0.03 H HETATM 1050 H45 ACE A 1 -10.572 -4.419 5.611 1.00 0.03 H HETATM 1051 H43 ACE A 1 -12.062 -7.010 5.228 1.00 0.08 H HETATM 1052 CB ACE A 1 -11.748 -5.913 0.127 1.00 -0.01 C HETATM 1053 CG1 ACE A 1 -10.821 -4.723 0.386 1.00 -0.06 C HETATM 1054 H37 ACE A 1 -11.083 -3.899 -0.294 1.00 0.02 H HETATM 1055 H38 ACE A 1 -9.778 -5.026 0.211 1.00 0.02 H HETATM 1056 H39 ACE A 1 -10.936 -4.389 1.428 1.00 0.02 H HETATM 1057 CG2 ACE A 1 -11.662 -6.209 -1.358 1.00 -0.06 C HETATM 1058 H40 ACE A 1 -12.313 -7.062 -1.600 1.00 0.02 H HETATM 1059 H41 ACE A 1 -10.623 -6.454 -1.623 1.00 0.02 H HETATM 1060 H42 ACE A 1 -11.987 -5.326 -1.927 1.00 0.02 H HETATM 1061 H36 ACE A 1 -12.782 -5.612 0.351 1.00 0.03 H HETATM 1062 H35 ACE A 1 -10.321 -7.104 1.168 1.00 0.08 H HETATM 1063 H34 ACE A 1 -12.447 -8.285 -0.349 1.00 0.19 H HETATM 1064 CB ACE A 1 -12.722 -11.666 0.915 1.00 -0.01 C HETATM 1065 CG ACE A 1 -11.645 -12.606 1.469 1.00 -0.03 C HETATM 1066 CD ACE A 1 -10.546 -12.618 0.403 1.00 0.04 C HETATM 1067 H32 ACE A 1 -9.551 -12.613 0.872 1.00 0.05 H HETATM 1068 H33 ACE A 1 -10.643 -13.502 -0.244 1.00 0.05 H HETATM 1069 H30 ACE A 1 -12.052 -13.617 1.616 1.00 0.03 H HETATM 1070 H31 ACE A 1 -11.254 -12.226 2.424 1.00 0.03 H HETATM 1071 H28 ACE A 1 -13.442 -12.222 0.297 1.00 0.03 H HETATM 1072 H29 ACE A 1 -13.255 -11.160 1.734 1.00 0.03 H HETATM 1073 H27 ACE A 1 -12.552 -10.290 -0.778 1.00 0.08 H HETATM 1074 CB ACE A 1 -7.643 -11.199 -0.728 1.00 -0.01 C HETATM 1075 CG ACE A 1 -6.299 -11.509 -1.375 1.00 -0.03 C HETATM 1076 CD ACE A 1 -6.610 -11.538 -2.864 1.00 0.04 C HETATM 1077 H25 ACE A 1 -6.308 -10.591 -3.336 1.00 0.05 H HETATM 1078 H26 ACE A 1 -6.083 -12.373 -3.348 1.00 0.05 H HETATM 1079 H23 ACE A 1 -5.916 -12.483 -1.036 1.00 0.03 H HETATM 1080 H24 ACE A 1 -5.563 -10.725 -1.144 1.00 0.03 H HETATM 1081 H21 ACE A 1 -7.700 -11.652 0.273 1.00 0.03 H HETATM 1082 H22 ACE A 1 -7.788 -10.112 -0.647 1.00 0.03 H HETATM 1083 H20 ACE A 1 -8.911 -12.871 -1.421 1.00 0.08 H HETATM 1084 CB ACE A 1 -7.725 -10.259 -5.906 1.00 -0.01 C HETATM 1085 CG ACE A 1 -7.555 -10.320 -7.418 1.00 -0.03 C HETATM 1086 CD ACE A 1 -8.251 -11.618 -7.817 1.00 0.04 C HETATM 1087 H18 ACE A 1 -9.294 -11.426 -8.108 1.00 0.05 H HETATM 1088 H19 ACE A 1 -7.721 -12.102 -8.650 1.00 0.05 H HETATM 1089 H16 ACE A 1 -6.490 -10.348 -7.691 1.00 0.03 H HETATM 1090 H17 ACE A 1 -8.034 -9.455 -7.900 1.00 0.03 H HETATM 1091 H14 ACE A 1 -6.877 -9.730 -5.447 1.00 0.03 H HETATM 1092 H15 ACE A 1 -8.662 -9.743 -5.647 1.00 0.03 H HETATM 1093 H13 ACE A 1 -6.758 -12.041 -5.142 1.00 0.08 H HETATM 1094 CB ACE A 1 -9.896 -15.574 -7.597 1.00 -0.01 C HETATM 1095 CG1 ACE A 1 -11.140 -15.020 -6.878 1.00 -0.06 C HETATM 1096 H7 ACE A 1 -11.853 -15.838 -6.695 1.00 0.02 H HETATM 1097 H8 ACE A 1 -11.616 -14.253 -7.507 1.00 0.02 H HETATM 1098 H9 ACE A 1 -10.841 -14.574 -5.918 1.00 0.02 H HETATM 1099 CG2 ACE A 1 -10.324 -16.276 -8.894 1.00 -0.06 C HETATM 1100 H10 ACE A 1 -9.435 -16.672 -9.407 1.00 0.02 H HETATM 1101 H11 ACE A 1 -10.835 -15.556 -9.549 1.00 0.02 H HETATM 1102 H12 ACE A 1 -11.008 -17.104 -8.655 1.00 0.02 H HETATM 1103 H6 ACE A 1 -9.425 -16.320 -6.940 1.00 0.03 H HETATM 1104 H5 ACE A 1 -9.307 -13.716 -8.541 1.00 0.08 H HETATM 1105 H4 ACE A 1 -7.172 -15.767 -8.059 1.00 0.19 H CONECT 1 2 17 18 19 CONECT 17 1 CONECT 18 1 CONECT 19 1 CONECT 923 924 925 929 CONECT 924 923 CONECT 925 923 926 927 928 CONECT 926 925 CONECT 927 925 CONECT 928 925 CONECT 929 923 930 1105 CONECT 930 929 931 1094 1104 CONECT 931 930 932 933 CONECT 932 931 CONECT 933 931 934 1086 CONECT 934 933 935 1084 1093 CONECT 935 934 936 937 CONECT 936 935 CONECT 937 935 938 1076 CONECT 938 937 939 1074 1083 CONECT 939 938 940 941 CONECT 940 939 CONECT 941 939 942 1066 CONECT 942 941 943 1064 1073 CONECT 943 942 944 945 CONECT 944 943 CONECT 945 943 946 1063 CONECT 946 945 947 1052 1062 CONECT 947 946 948 949 CONECT 948 947 CONECT 949 947 950 1044 CONECT 950 949 951 1042 1051 CONECT 951 950 952 953 CONECT 952 951 CONECT 953 951 954 1034 CONECT 954 953 955 1032 1041 CONECT 955 954 956 957 CONECT 956 955 CONECT 957 955 958 1031 CONECT 958 957 959 1012 1030 CONECT 959 958 960 961 CONECT 960 959 CONECT 961 959 962 1011 CONECT 962 961 963 992 1010 CONECT 963 962 964 965 CONECT 964 963 CONECT 965 963 966 991 CONECT 966 965 967 972 990 CONECT 967 966 968 969 CONECT 968 967 CONECT 969 967 970 971 CONECT 970 969 CONECT 971 969 CONECT 972 966 973 988 989 CONECT 973 972 974 986 987 CONECT 974 973 975 984 985 CONECT 975 974 976 983 CONECT 976 975 977 980 CONECT 977 976 978 979 CONECT 978 977 CONECT 979 977 CONECT 980 976 981 982 CONECT 981 980 CONECT 982 980 CONECT 983 975 CONECT 984 974 CONECT 985 974 CONECT 986 973 CONECT 987 973 CONECT 988 972 CONECT 989 972 CONECT 990 966 CONECT 991 965 CONECT 992 962 993 1008 1009 CONECT 993 992 994 1006 1007 CONECT 994 993 995 1004 1005 CONECT 995 994 996 1003 CONECT 996 995 997 1000 CONECT 997 996 998 999 CONECT 998 997 CONECT 999 997 CONECT 1000 996 1001 1002 CONECT 1001 1000 CONECT 1002 1000 CONECT 1003 995 CONECT 1004 994 CONECT 1005 994 CONECT 1006 993 CONECT 1007 993 CONECT 1008 992 CONECT 1009 992 CONECT 1010 962 CONECT 1011 961 CONECT 1012 958 1013 1028 1029 CONECT 1013 1012 1014 1026 1027 CONECT 1014 1013 1015 1024 1025 CONECT 1015 1014 1016 1023 CONECT 1016 1015 1017 1020 CONECT 1017 1016 1018 1019 CONECT 1018 1017 CONECT 1019 1017 CONECT 1020 1016 1021 1022 CONECT 1021 1020 CONECT 1022 1020 CONECT 1023 1015 CONECT 1024 1014 CONECT 1025 1014 CONECT 1026 1013 CONECT 1027 1013 CONECT 1028 1012 CONECT 1029 1012 CONECT 1030 958 CONECT 1031 957 CONECT 1032 954 1033 1039 1040 CONECT 1033 1032 1034 1037 1038 CONECT 1034 953 1033 1035 1036 CONECT 1035 1034 CONECT 1036 1034 CONECT 1037 1033 CONECT 1038 1033 CONECT 1039 1032 CONECT 1040 1032 CONECT 1041 954 CONECT 1042 950 1043 1049 1050 CONECT 1043 1042 1044 1047 1048 CONECT 1044 949 1043 1045 1046 CONECT 1045 1044 CONECT 1046 1044 CONECT 1047 1043 CONECT 1048 1043 CONECT 1049 1042 CONECT 1050 1042 CONECT 1051 950 CONECT 1052 946 1053 1057 1061 CONECT 1053 1052 1054 1055 1056 CONECT 1054 1053 CONECT 1055 1053 CONECT 1056 1053 CONECT 1057 1052 1058 1059 1060 CONECT 1058 1057 CONECT 1059 1057 CONECT 1060 1057 CONECT 1061 1052 CONECT 1062 946 CONECT 1063 945 CONECT 1064 942 1065 1071 1072 CONECT 1065 1064 1066 1069 1070 CONECT 1066 941 1065 1067 1068 CONECT 1067 1066 CONECT 1068 1066 CONECT 1069 1065 CONECT 1070 1065 CONECT 1071 1064 CONECT 1072 1064 CONECT 1073 942 CONECT 1074 938 1075 1081 1082 CONECT 1075 1074 1076 1079 1080 CONECT 1076 937 1075 1077 1078 CONECT 1077 1076 CONECT 1078 1076 CONECT 1079 1075 CONECT 1080 1075 CONECT 1081 1074 CONECT 1082 1074 CONECT 1083 938 CONECT 1084 934 1085 1091 1092 CONECT 1085 1084 1086 1089 1090 CONECT 1086 933 1085 1087 1088 CONECT 1087 1086 CONECT 1088 1086 CONECT 1089 1085 CONECT 1090 1085 CONECT 1091 1084 CONECT 1092 1084 CONECT 1093 934 CONECT 1094 930 1095 1099 1103 CONECT 1095 1094 1096 1097 1098 CONECT 1096 1095 CONECT 1097 1095 CONECT 1098 1095 CONECT 1099 1094 1100 1101 1102 CONECT 1100 1099 CONECT 1101 1099 CONECT 1102 1099 CONECT 1103 1094 CONECT 1104 930 CONECT 1105 929 MASTER 0 0 0 0 0 0 0 0 1104 1 187 5 END
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Related entries of code: 1gbq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
3gbq
RCSB PDB
PDBbind
12aa, >3GBQ_2|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1aqc
RCSB PDB
PDBbind
10-mer
1awi
RCSB PDB
PDBbind
10-mer
1aze
RCSB PDB
PDBbind
10-mer
1bjr
RCSB PDB
PDBbind
10-mer
1cka
RCSB PDB
PDBbind
10-mer
1ckb
RCSB PDB
PDBbind
10-mer
1eb1
RCSB PDB
PDBbind
10-mer
1gvu
RCSB PDB
PDBbind
10-mer
1him
RCSB PDB
PDBbind
10-mer
1jd5
RCSB PDB
PDBbind
10-mer
1jd6
RCSB PDB
PDBbind
10-mer
1jmq
RCSB PDB
PDBbind
10-mer
1pyw
RCSB PDB
PDBbind
10-mer
1vj6
RCSB PDB
PDBbind
10-mer
1vr1
RCSB PDB
PDBbind
10-mer
1y2a
RCSB PDB
PDBbind
10-mer
1ywi
RCSB PDB
PDBbind
10-mer
1yy6
RCSB PDB
PDBbind
10-mer
1zkk
RCSB PDB
PDBbind
10-mer
2a0t
RCSB PDB
PDBbind
10-mer
2aoh
RCSB PDB
PDBbind
10-mer
2aoj
RCSB PDB
PDBbind
10-mer
2axi
RCSB PDB
PDBbind
10-mer
2azm
RCSB PDB
PDBbind
10-mer
2b7f
RCSB PDB
PDBbind
10-mer
2c2l
RCSB PDB
PDBbind
10-mer
2gfa
RCSB PDB
PDBbind
10-mer
2h13
RCSB PDB
PDBbind
10-mer
2hrp
RCSB PDB
PDBbind
10-mer
2ig0
RCSB PDB
PDBbind
10-mer
2jmj
RCSB PDB
PDBbind
10-mer
2jqi
RCSB PDB
PDBbind
10-mer
2jql
RCSB PDB
PDBbind
10-mer
2k2r
RCSB PDB
PDBbind
10-mer
2ke1
RCSB PDB
PDBbind
10-mer
2mnz
RCSB PDB
PDBbind
10-mer
2nxd
RCSB PDB
PDBbind
10-mer
2nxl
RCSB PDB
PDBbind
10-mer
2nxm
RCSB PDB
PDBbind
10-mer
2o9v
RCSB PDB
PDBbind
10-mer
2peh
RCSB PDB
PDBbind
10-mer
2pr9
RCSB PDB
PDBbind
10-mer
2puy
RCSB PDB
PDBbind
10-mer
2qqs
RCSB PDB
PDBbind
10-mer
2r3y
RCSB PDB
PDBbind
10-mer
2r7g
RCSB PDB
PDBbind
10-mer
2rr4
RCSB PDB
PDBbind
10-mer
2v7d
RCSB PDB
PDBbind
10-mer
2vnf
RCSB PDB
PDBbind
10-mer
2w6t
RCSB PDB
PDBbind
10-mer
2w77
RCSB PDB
PDBbind
10-mer
2wa8
RCSB PDB
PDBbind
10-mer
2wp1
RCSB PDB
PDBbind
10-mer
2z5o
RCSB PDB
PDBbind
10-mer
3al3
RCSB PDB
PDBbind
10-mer
3bh8
RCSB PDB
PDBbind
10-mer
3bh9
RCSB PDB
PDBbind
10-mer
3bhb
RCSB PDB
PDBbind
10-mer
3c94
RCSB PDB
PDBbind
10-mer
3d1e
RCSB PDB
PDBbind
10-mer
3diw
RCSB PDB
PDBbind
10-mer
3dnj
RCSB PDB
PDBbind
10-mer
3dpc
RCSB PDB
PDBbind
10-mer
3dvp
RCSB PDB
PDBbind
10-mer
3ebb
RCSB PDB
PDBbind
10-mer
3er5
RCSB PDB
PDBbind
10-mer
3f9w
RCSB PDB
PDBbind
10-mer
3f9y
RCSB PDB
PDBbind
10-mer
3fe7
RCSB PDB
PDBbind
10-mer
3fea
RCSB PDB
PDBbind
10-mer
3gbq
RCSB PDB
PDBbind
10-mer
3gds
RCSB PDB
PDBbind
10-mer
3hg1
RCSB PDB
PDBbind
10-mer
3iqj
RCSB PDB
PDBbind
10-mer
3ivv
RCSB PDB
PDBbind
10-mer
3nkx
RCSB PDB
PDBbind
10-mer
3oq5
RCSB PDB
PDBbind
10-mer
3puj
RCSB PDB
PDBbind
10-mer
3puk
RCSB PDB
PDBbind
10-mer
3pxe
RCSB PDB
PDBbind
10-mer
3q8d
RCSB PDB
PDBbind
10-mer
3qzt
RCSB PDB
PDBbind
10-mer
3rwi
RCSB PDB
PDBbind
10-mer
3shv
RCSB PDB
PDBbind
10-mer
3szm
RCSB PDB
PDBbind
10-mer
3tkz
RCSB PDB
PDBbind
10-mer
3tl0
RCSB PDB
PDBbind
10-mer
3uii
RCSB PDB
PDBbind
10-mer
3uik
RCSB PDB
PDBbind
10-mer
3uvm
RCSB PDB
PDBbind
10-mer
3zmp
RCSB PDB
PDBbind
10-mer
3zmq
RCSB PDB
PDBbind
10-mer
4bg6
RCSB PDB
PDBbind
10-mer
4e34
RCSB PDB
PDBbind
10-mer
4e35
RCSB PDB
PDBbind
10-mer
4e3b
RCSB PDB
PDBbind
10-mer
4e81
RCSB PDB
PDBbind
10-mer
4e9d
RCSB PDB
PDBbind
10-mer
4er4
RCSB PDB
PDBbind
10-mer
4h39
RCSB PDB
PDBbind
10-mer
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RCSB PDB
PDBbind
10-mer
4hcz
RCSB PDB
PDBbind
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4i2w
RCSB PDB
PDBbind
10-mer
4i2z
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
10-mer
4joe
RCSB PDB
PDBbind
10-mer
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RCSB PDB
PDBbind
10-mer
4jog
RCSB PDB
PDBbind
10-mer
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PDBbind
10-mer
4joj
RCSB PDB
PDBbind
10-mer
4jok
RCSB PDB
PDBbind
10-mer
4k6y
RCSB PDB
PDBbind
10-mer
4k72
RCSB PDB
PDBbind
10-mer
4k75
RCSB PDB
PDBbind
10-mer
4k76
RCSB PDB
PDBbind
10-mer
4k78
RCSB PDB
PDBbind
10-mer
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RCSB PDB
PDBbind
10-mer
4mdr
RCSB PDB
PDBbind
10-mer
4n84
RCSB PDB
PDBbind
10-mer
4nmo
RCSB PDB
PDBbind
10-mer
4nmp
RCSB PDB
PDBbind
10-mer
4nmq
RCSB PDB
PDBbind
10-mer
4nmr
RCSB PDB
PDBbind
10-mer
4nms
RCSB PDB
PDBbind
10-mer
4nmt
RCSB PDB
PDBbind
10-mer
4nmv
RCSB PDB
PDBbind
10-mer
4o2c
RCSB PDB
PDBbind
10-mer
4oz1
RCSB PDB
PDBbind
10-mer
4p0a
RCSB PDB
PDBbind
10-mer
4p0b
RCSB PDB
PDBbind
10-mer
4qok
RCSB PDB
PDBbind
10-mer
4rqz
RCSB PDB
PDBbind
10-mer
4u90
RCSB PDB
PDBbind
10-mer
4v11
RCSB PDB
PDBbind
10-mer
4wj5
RCSB PDB
PDBbind
10-mer
4x1n
RCSB PDB
PDBbind
10-mer
4x1p
RCSB PDB
PDBbind
10-mer
4x1q
RCSB PDB
PDBbind
10-mer
4x1r
RCSB PDB
PDBbind
10-mer
4x1s
RCSB PDB
PDBbind
10-mer
4x34
RCSB PDB
PDBbind
10-mer
4x3s
RCSB PDB
PDBbind
10-mer
4x8n
RCSB PDB
PDBbind
10-mer
4xhv
RCSB PDB
PDBbind
10-mer
4z0u
RCSB PDB
PDBbind
10-mer
4z7i
RCSB PDB
PDBbind
10-mer
4zhl
RCSB PDB
PDBbind
10-mer
4zhm
RCSB PDB
PDBbind
10-mer
5ab0
RCSB PDB
PDBbind
10-mer
5aei
RCSB PDB
PDBbind
10-mer
5azg
RCSB PDB
PDBbind
10-mer
5c0m
RCSB PDB
PDBbind
10-mer
5c11
RCSB PDB
PDBbind
10-mer
5c13
RCSB PDB
PDBbind
10-mer
5d6y
RCSB PDB
PDBbind
10-mer
5gp7
RCSB PDB
PDBbind
10-mer
5gs4
RCSB PDB
PDBbind
10-mer
5gtr
RCSB PDB
PDBbind
10-mer
5iaw
RCSB PDB
PDBbind
10-mer
5j31
RCSB PDB
PDBbind
10-mer
5jzi
RCSB PDB
PDBbind
10-mer
5myo
RCSB PDB
PDBbind
10-mer
5n1y
RCSB PDB
PDBbind
10-mer
5nx2
RCSB PDB
PDBbind
10-mer
5t6z
RCSB PDB
PDBbind
10-mer
5t70
RCSB PDB
PDBbind
10-mer
5t8r
RCSB PDB
PDBbind
10-mer
5vnb
RCSB PDB
PDBbind
10-mer
5w7i
RCSB PDB
PDBbind
10-mer
5w7j
RCSB PDB
PDBbind
10-mer
5wkf
RCSB PDB
PDBbind
10-mer
5wkh
RCSB PDB
PDBbind
10-mer
6ar2
RCSB PDB
PDBbind
10-mer
6buu
RCSB PDB
PDBbind
10-mer
6fkp
RCSB PDB
PDBbind
10-mer
6mim
RCSB PDB
PDBbind
10-mer
6qtx
RCSB PDB
PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
6iiw
RCSB PDB
PDBbind
10-mer
6hzx
RCSB PDB
PDBbind
10-mer
6hoi
RCSB PDB
PDBbind
10-mer
6dkp
RCSB PDB
PDBbind
10-mer
6a8n
RCSB PDB
PDBbind
10-mer
5zys
RCSB PDB
PDBbind
10-mer
Entry Information
PDB ID
1gbq
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
growth factor receptor-bound protein 2 (grb2)
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=3.5mM
Release Year
1997
Protein/NA Sequence
Check fasta file
Primary Reference
J.Mol.Biol.v267;pp.933-952
Ligand Properties
Formula
C
5
5
H
9
7
N
2
0
O
1
1
Molecular Weight
1214.490
Exact Mass
1213.760
No. of atoms
183
No. of bonds
187
Polar Surface Area
488.17
LOGP Value
2.78 (
Computed with XLOGP3
)
-3.87 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 11
No. of Rotatable Bonds: 39
No. of Nitrogen and Oxygen Atoms: 31
No. of Rings: 5
Canonical SMILES
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)C(C)C)C(C)C
InChI String
InChI=1S/C55H94N20O11/c1-30(2)41(66-32(5)76)51(85)74-28-13-21-40(74)50(84)73-27-11-19-38(73)48(82)72-26-10-18-37(72)47(81)70-42(31(3)4)52(86)75-29-12-20-39(75)49(83)71-25-9-17-36(71)46(80)69-35(16-8-24-65-55(61)62)45(79)68-34(15-7-23-64-54(59)60)44(78)67-33(43(56)77)14-6-22-63-53(57)58/h30-31,33-42H,6-29H2,1-5H3,(H2,56,77)(H,66,76)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/p+3/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q60631
Q62245
Entrez Gene ID
NCBI Entrez Gene ID:
14784
20662
ASD
Information of known allosteric effects of PDB entries
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