Browse entries in the PDBbind-CN Database
HEADER 1H3H_COMPLEX COMPND 1H3H_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 60 GLY ARG VAL ARG TRP ALA ARG ALA LEU TYR ASP PHE GLU SEQRES 2 A 60 ALA LEU GLU GLU ASP GLU LEU GLY PHE ARG SER GLY GLU SEQRES 3 A 60 VAL VAL GLU VAL LEU ASP SER SER ASN PRO SER TRP TRP SEQRES 4 A 60 THR GLY ARG LEU HIS ASN LYS LEU GLY LEU PHE PRO ALA SEQRES 5 A 60 ASN TYR VAL ALA PRO MET MET ARG HET ALA A 61 164 ATOM 1 N GLY A 16 -14.131 -9.271 9.465 1.00 0.00 N ATOM 2 CA GLY A 16 -13.975 -8.575 8.158 1.00 0.00 C ATOM 3 C GLY A 16 -12.725 -9.003 7.419 1.00 0.00 C ATOM 4 O GLY A 16 -12.012 -9.904 7.860 1.00 0.00 O ATOM 5 HA3 GLY A 16 -13.925 -7.501 8.337 1.00 0.00 H ATOM 6 HA2 GLY A 16 -14.842 -8.798 7.537 1.00 0.00 H ATOM 7 HN3 GLY A 16 -13.312 -9.058 10.070 1.00 0.00 H ATOM 8 HN2 GLY A 16 -14.188 -10.297 9.305 1.00 0.00 H ATOM 9 HN1 GLY A 16 -15.001 -8.942 9.930 1.00 0.00 H ATOM 10 N ARG A 17 -12.459 -8.355 6.289 1.00 0.00 N ATOM 11 CA ARG A 17 -11.287 -8.676 5.489 1.00 0.00 C ATOM 12 C ARG A 17 -10.655 -7.420 4.908 1.00 0.00 C ATOM 13 O ARG A 17 -11.100 -6.900 3.885 1.00 0.00 O ATOM 14 CB ARG A 17 -11.655 -9.644 4.368 1.00 0.00 C ATOM 15 CG ARG A 17 -11.390 -11.093 4.726 1.00 0.00 C ATOM 16 CD ARG A 17 -12.532 -11.996 4.291 1.00 0.00 C ATOM 17 NE ARG A 17 -12.181 -12.794 3.120 1.00 0.00 N ATOM 18 CZ ARG A 17 -12.415 -12.412 1.868 1.00 0.00 C ATOM 19 NH1 ARG A 17 -13.018 -11.255 1.625 1.00 0.00 N ATOM 20 NH2 ARG A 17 -12.051 -13.188 0.857 1.00 0.00 N ATOM 21 HA ARG A 17 -10.557 -9.152 6.144 1.00 0.00 H ATOM 22 HB2 ARG A 17 -12.716 -9.530 4.144 1.00 0.00 H ATOM 23 HB3 ARG A 17 -11.069 -9.391 3.484 1.00 0.00 H ATOM 24 HG2 ARG A 17 -10.474 -11.418 4.232 1.00 0.00 H ATOM 25 HG3 ARG A 17 -11.267 -11.174 5.806 1.00 0.00 H ATOM 26 HD2 ARG A 17 -13.397 -11.379 4.050 1.00 0.00 H ATOM 27 HD3 ARG A 17 -12.783 -12.667 5.112 1.00 0.00 H ATOM 28 HE ARG A 17 -11.721 -13.714 3.274 1.00 0.00 H ATOM 29 HH12 ARG A 17 -13.200 -10.959 0.645 1.00 0.00 H ATOM 30 HH11 ARG A 17 -13.309 -10.644 2.415 1.00 0.00 H ATOM 31 HH22 ARG A 17 -12.235 -12.888 -0.122 1.00 0.00 H ATOM 32 HH21 ARG A 17 -11.582 -14.097 1.042 1.00 0.00 H ATOM 33 H ARG A 17 -13.102 -7.603 5.970 1.00 0.00 H ATOM 34 N VAL A 18 -9.611 -6.944 5.571 1.00 0.00 N ATOM 35 CA VAL A 18 -8.900 -5.750 5.129 1.00 0.00 C ATOM 36 C VAL A 18 -8.194 -5.999 3.799 1.00 0.00 C ATOM 37 O VAL A 18 -7.466 -6.979 3.648 1.00 0.00 O ATOM 38 CB VAL A 18 -7.864 -5.294 6.174 1.00 0.00 C ATOM 39 CG1 VAL A 18 -8.547 -4.553 7.313 1.00 0.00 C ATOM 40 CG2 VAL A 18 -7.074 -6.483 6.699 1.00 0.00 C ATOM 41 HA VAL A 18 -9.643 -4.963 5.003 1.00 0.00 H ATOM 42 HB VAL A 18 -7.166 -4.610 5.692 1.00 0.00 H ATOM 43 HG11 VAL A 18 -9.062 -3.677 6.918 1.00 0.00 H ATOM 44 HG12 VAL A 18 -9.268 -5.214 7.794 1.00 0.00 H ATOM 45 HG13 VAL A 18 -7.799 -4.239 8.041 1.00 0.00 H ATOM 46 HG21 VAL A 18 -7.756 -7.194 7.164 1.00 0.00 H ATOM 47 HG22 VAL A 18 -6.553 -6.965 5.872 1.00 0.00 H ATOM 48 HG23 VAL A 18 -6.348 -6.139 7.436 1.00 0.00 H ATOM 49 H VAL A 18 -9.290 -7.435 6.430 1.00 0.00 H ATOM 50 N ARG A 19 -8.420 -5.111 2.833 1.00 0.00 N ATOM 51 CA ARG A 19 -7.806 -5.250 1.516 1.00 0.00 C ATOM 52 C ARG A 19 -7.748 -3.912 0.781 1.00 0.00 C ATOM 53 O ARG A 19 -7.954 -3.853 -0.430 1.00 0.00 O ATOM 54 CB ARG A 19 -8.585 -6.267 0.677 1.00 0.00 C ATOM 55 CG ARG A 19 -10.092 -6.182 0.872 1.00 0.00 C ATOM 56 CD ARG A 19 -10.825 -7.324 0.179 1.00 0.00 C ATOM 57 NE ARG A 19 -9.915 -8.317 -0.387 1.00 0.00 N ATOM 58 CZ ARG A 19 -10.084 -8.871 -1.584 1.00 0.00 C ATOM 59 NH1 ARG A 19 -11.115 -8.520 -2.340 1.00 0.00 N ATOM 60 NH2 ARG A 19 -9.222 -9.777 -2.026 1.00 0.00 N ATOM 61 HA ARG A 19 -6.785 -5.602 1.661 1.00 0.00 H ATOM 62 HB2 ARG A 19 -8.362 -6.091 -0.375 1.00 0.00 H ATOM 63 HB3 ARG A 19 -8.256 -7.269 0.954 1.00 0.00 H ATOM 64 HG2 ARG A 19 -10.311 -6.219 1.939 1.00 0.00 H ATOM 65 HG3 ARG A 19 -10.447 -5.236 0.462 1.00 0.00 H ATOM 66 HD2 ARG A 19 -11.434 -6.911 -0.625 1.00 0.00 H ATOM 67 HD3 ARG A 19 -11.471 -7.817 0.906 1.00 0.00 H ATOM 68 HE ARG A 19 -9.090 -8.606 0.177 1.00 0.00 H ATOM 69 HH12 ARG A 19 -11.245 -8.954 -3.276 1.00 0.00 H ATOM 70 HH11 ARG A 19 -11.793 -7.810 -1.997 1.00 0.00 H ATOM 71 HH22 ARG A 19 -9.356 -10.209 -2.962 1.00 0.00 H ATOM 72 HH21 ARG A 19 -8.412 -10.055 -1.436 1.00 0.00 H ATOM 73 H ARG A 19 -9.046 -4.302 3.020 1.00 0.00 H ATOM 74 N TRP A 20 -7.473 -2.839 1.519 1.00 0.00 N ATOM 75 CA TRP A 20 -7.392 -1.504 0.938 1.00 0.00 C ATOM 76 C TRP A 20 -6.254 -0.718 1.572 1.00 0.00 C ATOM 77 O TRP A 20 -5.827 -1.024 2.681 1.00 0.00 O ATOM 78 CB TRP A 20 -8.717 -0.763 1.115 1.00 0.00 C ATOM 79 CG TRP A 20 -9.840 -1.431 0.399 1.00 0.00 C ATOM 80 CD1 TRP A 20 -10.536 -2.525 0.818 1.00 0.00 C ATOM 81 CD2 TRP A 20 -10.386 -1.062 -0.869 1.00 0.00 C ATOM 82 NE1 TRP A 20 -11.478 -2.870 -0.122 1.00 0.00 N ATOM 83 CE2 TRP A 20 -11.406 -1.982 -1.166 1.00 0.00 C ATOM 84 CE3 TRP A 20 -10.110 -0.041 -1.784 1.00 0.00 C ATOM 85 CZ2 TRP A 20 -12.146 -1.913 -2.343 1.00 0.00 C ATOM 86 CZ3 TRP A 20 -10.848 0.027 -2.949 1.00 0.00 C ATOM 87 CH2 TRP A 20 -11.855 -0.905 -3.220 1.00 0.00 C ATOM 88 HA TRP A 20 -7.192 -1.602 -0.129 1.00 0.00 H ATOM 89 HB2 TRP A 20 -8.955 -0.720 2.178 1.00 0.00 H ATOM 90 HB3 TRP A 20 -8.607 0.250 0.727 1.00 0.00 H ATOM 91 HE1 TRP A 20 -12.137 -3.672 -0.053 1.00 0.00 H ATOM 92 HD1 TRP A 20 -10.370 -3.049 1.759 1.00 0.00 H ATOM 93 HZ2 TRP A 20 -12.931 -2.638 -2.558 1.00 0.00 H ATOM 94 HH2 TRP A 20 -12.419 -0.826 -4.149 1.00 0.00 H ATOM 95 HZ3 TRP A 20 -10.643 0.819 -3.669 1.00 0.00 H ATOM 96 HE3 TRP A 20 -9.326 0.688 -1.581 1.00 0.00 H ATOM 97 H TRP A 20 -7.311 -2.956 2.540 1.00 0.00 H ATOM 98 N ALA A 21 -5.752 0.284 0.864 1.00 0.00 N ATOM 99 CA ALA A 21 -4.669 1.092 1.380 1.00 0.00 C ATOM 100 C ALA A 21 -5.049 2.563 1.364 1.00 0.00 C ATOM 101 O ALA A 21 -5.037 3.204 0.313 1.00 0.00 O ATOM 102 CB ALA A 21 -3.409 0.864 0.558 1.00 0.00 C ATOM 103 HA ALA A 21 -4.475 0.797 2.411 1.00 0.00 H ATOM 104 HB1 ALA A 21 -3.128 -0.188 0.610 1.00 0.00 H ATOM 105 HB2 ALA A 21 -3.599 1.139 -0.479 1.00 0.00 H ATOM 106 HB3 ALA A 21 -2.601 1.478 0.956 1.00 0.00 H ATOM 107 H ALA A 21 -6.143 0.492 -0.077 1.00 0.00 H ATOM 108 N ARG A 22 -5.364 3.104 2.535 1.00 0.00 N ATOM 109 CA ARG A 22 -5.716 4.509 2.634 1.00 0.00 C ATOM 110 C ARG A 22 -4.548 5.269 3.230 1.00 0.00 C ATOM 111 O ARG A 22 -4.219 5.115 4.409 1.00 0.00 O ATOM 112 CB ARG A 22 -6.991 4.708 3.465 1.00 0.00 C ATOM 113 CG ARG A 22 -7.092 6.069 4.140 1.00 0.00 C ATOM 114 CD ARG A 22 -7.806 5.975 5.479 1.00 0.00 C ATOM 115 NE ARG A 22 -7.959 7.282 6.112 1.00 0.00 N ATOM 116 CZ ARG A 22 -8.429 7.455 7.343 1.00 0.00 C ATOM 117 NH1 ARG A 22 -8.804 6.409 8.068 1.00 0.00 N ATOM 118 NH2 ARG A 22 -8.528 8.675 7.852 1.00 0.00 N ATOM 119 HA ARG A 22 -5.926 4.896 1.637 1.00 0.00 H ATOM 120 HB2 ARG A 22 -7.851 4.589 2.806 1.00 0.00 H ATOM 121 HB3 ARG A 22 -7.018 3.940 4.238 1.00 0.00 H ATOM 122 HG2 ARG A 22 -6.087 6.461 4.301 1.00 0.00 H ATOM 123 HG3 ARG A 22 -7.645 6.747 3.490 1.00 0.00 H ATOM 124 HD2 ARG A 22 -7.229 5.329 6.141 1.00 0.00 H ATOM 125 HD3 ARG A 22 -8.794 5.542 5.321 1.00 0.00 H ATOM 126 HE ARG A 22 -7.685 8.125 5.569 1.00 0.00 H ATOM 127 HH12 ARG A 22 -9.171 6.549 9.031 1.00 0.00 H ATOM 128 HH11 ARG A 22 -8.731 5.450 7.673 1.00 0.00 H ATOM 129 HH22 ARG A 22 -8.896 8.808 8.816 1.00 0.00 H ATOM 130 HH21 ARG A 22 -8.238 9.499 7.288 1.00 0.00 H ATOM 131 H ARG A 22 -5.358 2.514 3.392 1.00 0.00 H ATOM 132 N ALA A 23 -3.910 6.065 2.390 1.00 0.00 N ATOM 133 CA ALA A 23 -2.749 6.837 2.799 1.00 0.00 C ATOM 134 C ALA A 23 -3.130 8.096 3.561 1.00 0.00 C ATOM 135 O ALA A 23 -3.790 8.987 3.025 1.00 0.00 O ATOM 136 CB ALA A 23 -1.905 7.193 1.586 1.00 0.00 C ATOM 137 HA ALA A 23 -2.168 6.213 3.478 1.00 0.00 H ATOM 138 HB1 ALA A 23 -1.572 6.278 1.095 1.00 0.00 H ATOM 139 HB2 ALA A 23 -2.501 7.784 0.891 1.00 0.00 H ATOM 140 HB3 ALA A 23 -1.038 7.771 1.905 1.00 0.00 H ATOM 141 H ALA A 23 -4.248 6.141 1.409 1.00 0.00 H ATOM 142 N LEU A 24 -2.676 8.170 4.807 1.00 0.00 N ATOM 143 CA LEU A 24 -2.923 9.330 5.651 1.00 0.00 C ATOM 144 C LEU A 24 -1.808 10.341 5.423 1.00 0.00 C ATOM 145 O LEU A 24 -1.932 11.522 5.746 1.00 0.00 O ATOM 146 CB LEU A 24 -2.974 8.918 7.124 1.00 0.00 C ATOM 147 CG LEU A 24 -3.528 7.517 7.388 1.00 0.00 C ATOM 148 CD1 LEU A 24 -3.102 7.025 8.763 1.00 0.00 C ATOM 149 CD2 LEU A 24 -5.043 7.510 7.262 1.00 0.00 C ATOM 150 HA LEU A 24 -3.884 9.775 5.393 1.00 0.00 H ATOM 151 HB2 LEU A 24 -1.960 8.961 7.522 1.00 0.00 H ATOM 152 HB3 LEU A 24 -3.602 9.635 7.654 1.00 0.00 H ATOM 153 HG LEU A 24 -3.119 6.838 6.640 1.00 0.00 H ATOM 154 HD21 LEU A 24 -5.470 8.202 7.988 1.00 0.00 H ATOM 155 HD22 LEU A 24 -5.324 7.818 6.255 1.00 0.00 H ATOM 156 HD23 LEU A 24 -5.418 6.504 7.453 1.00 0.00 H ATOM 157 HD11 LEU A 24 -2.014 6.991 8.814 1.00 0.00 H ATOM 158 HD12 LEU A 24 -3.482 7.706 9.525 1.00 0.00 H ATOM 159 HD13 LEU A 24 -3.506 6.027 8.932 1.00 0.00 H ATOM 160 H LEU A 24 -2.127 7.375 5.191 1.00 0.00 H ATOM 161 N TYR A 25 -0.722 9.840 4.844 1.00 0.00 N ATOM 162 CA TYR A 25 0.451 10.642 4.526 1.00 0.00 C ATOM 163 C TYR A 25 0.954 10.270 3.136 1.00 0.00 C ATOM 164 O TYR A 25 0.391 9.386 2.489 1.00 0.00 O ATOM 165 CB TYR A 25 1.564 10.418 5.556 1.00 0.00 C ATOM 166 CG TYR A 25 1.067 10.135 6.957 1.00 0.00 C ATOM 167 CD1 TYR A 25 0.600 11.161 7.768 1.00 0.00 C ATOM 168 CD2 TYR A 25 1.071 8.842 7.469 1.00 0.00 C ATOM 169 CE1 TYR A 25 0.152 10.908 9.051 1.00 0.00 C ATOM 170 CE2 TYR A 25 0.623 8.582 8.751 1.00 0.00 C ATOM 171 CZ TYR A 25 0.165 9.618 9.537 1.00 0.00 C ATOM 172 OH TYR A 25 -0.280 9.363 10.814 1.00 0.00 O ATOM 173 HA TYR A 25 0.171 11.695 4.550 1.00 0.00 H ATOM 174 HB3 TYR A 25 2.185 11.313 5.588 1.00 0.00 H ATOM 175 HB2 TYR A 25 2.167 9.570 5.229 1.00 0.00 H ATOM 176 HD2 TYR A 25 1.433 8.021 6.850 1.00 0.00 H ATOM 177 HE2 TYR A 25 0.632 7.563 9.138 1.00 0.00 H ATOM 178 HE1 TYR A 25 -0.210 11.725 9.676 1.00 0.00 H ATOM 179 HD1 TYR A 25 0.586 12.182 7.387 1.00 0.00 H ATOM 180 HH TYR A 25 -0.571 10.210 11.236 1.00 0.00 H ATOM 181 H TYR A 25 -0.709 8.827 4.607 1.00 0.00 H ATOM 182 N ASP A 26 2.006 10.944 2.679 1.00 0.00 N ATOM 183 CA ASP A 26 2.581 10.673 1.361 1.00 0.00 C ATOM 184 C ASP A 26 2.873 9.181 1.173 1.00 0.00 C ATOM 185 O ASP A 26 2.562 8.358 2.033 1.00 0.00 O ATOM 186 CB ASP A 26 3.866 11.480 1.167 1.00 0.00 C ATOM 187 CG ASP A 26 4.091 11.877 -0.280 1.00 0.00 C ATOM 188 OD1 ASP A 26 3.218 11.577 -1.122 1.00 0.00 O ATOM 189 OD2 ASP A 26 5.142 12.487 -0.571 1.00 0.00 O ATOM 190 HA ASP A 26 1.848 10.973 0.612 1.00 0.00 H ATOM 191 HB2 ASP A 26 3.806 12.384 1.772 1.00 0.00 H ATOM 192 HB3 ASP A 26 4.711 10.877 1.500 1.00 0.00 H ATOM 193 H ASP A 26 2.431 11.683 3.274 1.00 0.00 H ATOM 194 N PHE A 27 3.459 8.837 0.033 1.00 0.00 N ATOM 195 CA PHE A 27 3.769 7.445 -0.279 1.00 0.00 C ATOM 196 C PHE A 27 5.247 7.119 -0.059 1.00 0.00 C ATOM 197 O PHE A 27 6.121 7.962 -0.260 1.00 0.00 O ATOM 198 CB PHE A 27 3.386 7.149 -1.725 1.00 0.00 C ATOM 199 CG PHE A 27 4.318 7.760 -2.730 1.00 0.00 C ATOM 200 CD1 PHE A 27 4.121 9.056 -3.178 1.00 0.00 C ATOM 201 CD2 PHE A 27 5.388 7.037 -3.227 1.00 0.00 C ATOM 202 CE1 PHE A 27 4.976 9.621 -4.104 1.00 0.00 C ATOM 203 CE2 PHE A 27 6.247 7.596 -4.154 1.00 0.00 C ATOM 204 CZ PHE A 27 6.041 8.890 -4.593 1.00 0.00 C ATOM 205 HA PHE A 27 3.191 6.817 0.400 1.00 0.00 H ATOM 206 HB2 PHE A 27 3.385 6.068 -1.867 1.00 0.00 H ATOM 207 HB3 PHE A 27 2.384 7.538 -1.903 1.00 0.00 H ATOM 208 HD2 PHE A 27 5.555 6.016 -2.884 1.00 0.00 H ATOM 209 HE2 PHE A 27 7.086 7.017 -4.539 1.00 0.00 H ATOM 210 HZ PHE A 27 6.718 9.333 -5.324 1.00 0.00 H ATOM 211 HE1 PHE A 27 4.811 10.642 -4.448 1.00 0.00 H ATOM 212 HD1 PHE A 27 3.282 9.637 -2.795 1.00 0.00 H ATOM 213 H PHE A 27 3.703 9.577 -0.655 1.00 0.00 H ATOM 214 N GLU A 28 5.510 5.880 0.359 1.00 0.00 N ATOM 215 CA GLU A 28 6.873 5.417 0.614 1.00 0.00 C ATOM 216 C GLU A 28 7.419 4.608 -0.555 1.00 0.00 C ATOM 217 O GLU A 28 8.469 3.976 -0.440 1.00 0.00 O ATOM 218 CB GLU A 28 6.912 4.550 1.869 1.00 0.00 C ATOM 219 CG GLU A 28 6.339 5.231 3.095 1.00 0.00 C ATOM 220 CD GLU A 28 7.375 5.439 4.182 1.00 0.00 C ATOM 221 OE1 GLU A 28 7.726 4.453 4.864 1.00 0.00 O ATOM 222 OE2 GLU A 28 7.836 6.587 4.351 1.00 0.00 O ATOM 223 HA GLU A 28 7.494 6.303 0.749 1.00 0.00 H ATOM 224 HB2 GLU A 28 6.339 3.642 1.679 1.00 0.00 H ATOM 225 HB3 GLU A 28 7.950 4.287 2.074 1.00 0.00 H ATOM 226 HG2 GLU A 28 5.940 6.202 2.801 1.00 0.00 H ATOM 227 HG3 GLU A 28 5.533 4.614 3.493 1.00 0.00 H ATOM 228 H GLU A 28 4.719 5.221 0.508 1.00 0.00 H ATOM 229 N ALA A 29 6.707 4.615 -1.674 1.00 0.00 N ATOM 230 CA ALA A 29 7.143 3.860 -2.842 1.00 0.00 C ATOM 231 C ALA A 29 8.390 4.482 -3.461 1.00 0.00 C ATOM 232 O ALA A 29 8.315 5.495 -4.154 1.00 0.00 O ATOM 233 CB ALA A 29 6.026 3.776 -3.869 1.00 0.00 C ATOM 234 HA ALA A 29 7.394 2.850 -2.517 1.00 0.00 H ATOM 235 HB1 ALA A 29 5.164 3.278 -3.426 1.00 0.00 H ATOM 236 HB2 ALA A 29 5.745 4.782 -4.181 1.00 0.00 H ATOM 237 HB3 ALA A 29 6.371 3.209 -4.733 1.00 0.00 H ATOM 238 H ALA A 29 5.826 5.166 -1.719 1.00 0.00 H ATOM 239 N LEU A 30 9.537 3.860 -3.208 1.00 0.00 N ATOM 240 CA LEU A 30 10.804 4.343 -3.742 1.00 0.00 C ATOM 241 C LEU A 30 11.265 3.463 -4.896 1.00 0.00 C ATOM 242 O LEU A 30 12.172 3.825 -5.645 1.00 0.00 O ATOM 243 CB LEU A 30 11.872 4.370 -2.645 1.00 0.00 C ATOM 244 CG LEU A 30 11.352 4.690 -1.241 1.00 0.00 C ATOM 245 CD1 LEU A 30 12.427 4.423 -0.198 1.00 0.00 C ATOM 246 CD2 LEU A 30 10.879 6.134 -1.164 1.00 0.00 C ATOM 247 HA LEU A 30 10.655 5.358 -4.112 1.00 0.00 H ATOM 248 HB2 LEU A 30 12.349 3.391 -2.614 1.00 0.00 H ATOM 249 HB3 LEU A 30 12.612 5.125 -2.912 1.00 0.00 H ATOM 250 HG LEU A 30 10.503 4.038 -1.032 1.00 0.00 H ATOM 251 HD21 LEU A 30 11.710 6.800 -1.395 1.00 0.00 H ATOM 252 HD22 LEU A 30 10.076 6.291 -1.884 1.00 0.00 H ATOM 253 HD23 LEU A 30 10.513 6.342 -0.159 1.00 0.00 H ATOM 254 HD11 LEU A 30 12.717 3.373 -0.237 1.00 0.00 H ATOM 255 HD12 LEU A 30 13.295 5.049 -0.405 1.00 0.00 H ATOM 256 HD13 LEU A 30 12.037 4.657 0.792 1.00 0.00 H ATOM 257 H LEU A 30 9.530 3.007 -2.614 1.00 0.00 H ATOM 258 N GLU A 31 10.629 2.304 -5.031 1.00 0.00 N ATOM 259 CA GLU A 31 10.969 1.363 -6.096 1.00 0.00 C ATOM 260 C GLU A 31 10.051 1.545 -7.300 1.00 0.00 C ATOM 261 O GLU A 31 9.057 2.269 -7.232 1.00 0.00 O ATOM 262 CB GLU A 31 10.877 -0.075 -5.586 1.00 0.00 C ATOM 263 CG GLU A 31 12.024 -0.471 -4.672 1.00 0.00 C ATOM 264 CD GLU A 31 13.238 -0.960 -5.437 1.00 0.00 C ATOM 265 OE1 GLU A 31 13.584 -0.339 -6.464 1.00 0.00 O ATOM 266 OE2 GLU A 31 13.845 -1.964 -5.007 1.00 0.00 O ATOM 267 HA GLU A 31 11.993 1.566 -6.408 1.00 0.00 H ATOM 268 HB2 GLU A 31 9.943 -0.186 -5.035 1.00 0.00 H ATOM 269 HB3 GLU A 31 10.873 -0.746 -6.445 1.00 0.00 H ATOM 270 HG2 GLU A 31 12.312 0.396 -4.077 1.00 0.00 H ATOM 271 HG3 GLU A 31 11.684 -1.268 -4.010 1.00 0.00 H ATOM 272 H GLU A 31 9.871 2.061 -4.362 1.00 0.00 H ATOM 273 N GLU A 32 10.389 0.881 -8.402 1.00 0.00 N ATOM 274 CA GLU A 32 9.593 0.969 -9.620 1.00 0.00 C ATOM 275 C GLU A 32 8.452 -0.044 -9.599 1.00 0.00 C ATOM 276 O GLU A 32 7.366 0.221 -10.115 1.00 0.00 O ATOM 277 CB GLU A 32 10.473 0.740 -10.851 1.00 0.00 C ATOM 278 CG GLU A 32 11.264 -0.556 -10.802 1.00 0.00 C ATOM 279 CD GLU A 32 12.760 -0.334 -10.913 1.00 0.00 C ATOM 280 OE1 GLU A 32 13.172 0.800 -11.236 1.00 0.00 O ATOM 281 OE2 GLU A 32 13.521 -1.296 -10.678 1.00 0.00 O ATOM 282 HA GLU A 32 9.165 1.970 -9.672 1.00 0.00 H ATOM 283 HB2 GLU A 32 9.833 0.720 -11.733 1.00 0.00 H ATOM 284 HB3 GLU A 32 11.175 1.570 -10.932 1.00 0.00 H ATOM 285 HG2 GLU A 32 11.055 -1.057 -9.857 1.00 0.00 H ATOM 286 HG3 GLU A 32 10.943 -1.192 -11.627 1.00 0.00 H ATOM 287 H GLU A 32 11.241 0.285 -8.394 1.00 0.00 H ATOM 288 N ASP A 33 8.705 -1.203 -8.997 1.00 0.00 N ATOM 289 CA ASP A 33 7.696 -2.255 -8.906 1.00 0.00 C ATOM 290 C ASP A 33 6.680 -1.938 -7.815 1.00 0.00 C ATOM 291 O ASP A 33 5.845 -2.774 -7.471 1.00 0.00 O ATOM 292 CB ASP A 33 8.351 -3.608 -8.614 1.00 0.00 C ATOM 293 CG ASP A 33 9.679 -3.470 -7.898 1.00 0.00 C ATOM 294 OD1 ASP A 33 10.692 -3.190 -8.573 1.00 0.00 O ATOM 295 OD2 ASP A 33 9.707 -3.643 -6.661 1.00 0.00 O ATOM 296 HA ASP A 33 7.182 -2.306 -9.866 1.00 0.00 H ATOM 297 HB2 ASP A 33 7.677 -4.195 -7.990 1.00 0.00 H ATOM 298 HB3 ASP A 33 8.515 -4.128 -9.558 1.00 0.00 H ATOM 299 H ASP A 33 9.644 -1.364 -8.581 1.00 0.00 H ATOM 300 N GLU A 34 6.763 -0.731 -7.267 1.00 0.00 N ATOM 301 CA GLU A 34 5.858 -0.315 -6.207 1.00 0.00 C ATOM 302 C GLU A 34 4.815 0.672 -6.717 1.00 0.00 C ATOM 303 O GLU A 34 4.757 0.981 -7.908 1.00 0.00 O ATOM 304 CB GLU A 34 6.647 0.306 -5.055 1.00 0.00 C ATOM 305 CG GLU A 34 7.314 -0.722 -4.155 1.00 0.00 C ATOM 306 CD GLU A 34 8.441 -0.135 -3.328 1.00 0.00 C ATOM 307 OE1 GLU A 34 8.512 1.106 -3.213 1.00 0.00 O ATOM 308 OE2 GLU A 34 9.254 -0.919 -2.793 1.00 0.00 O ATOM 309 HA GLU A 34 5.334 -1.201 -5.850 1.00 0.00 H ATOM 310 HB2 GLU A 34 7.419 0.952 -5.473 1.00 0.00 H ATOM 311 HB3 GLU A 34 5.964 0.903 -4.451 1.00 0.00 H ATOM 312 HG2 GLU A 34 6.564 -1.133 -3.480 1.00 0.00 H ATOM 313 HG3 GLU A 34 7.718 -1.521 -4.777 1.00 0.00 H ATOM 314 H GLU A 34 7.491 -0.069 -7.603 1.00 0.00 H ATOM 315 N LEU A 35 3.992 1.159 -5.797 1.00 0.00 N ATOM 316 CA LEU A 35 2.939 2.110 -6.121 1.00 0.00 C ATOM 317 C LEU A 35 2.924 3.240 -5.099 1.00 0.00 C ATOM 318 O LEU A 35 3.110 3.007 -3.905 1.00 0.00 O ATOM 319 CB LEU A 35 1.587 1.396 -6.148 1.00 0.00 C ATOM 320 CG LEU A 35 0.360 2.306 -6.068 1.00 0.00 C ATOM 321 CD1 LEU A 35 -0.089 2.717 -7.461 1.00 0.00 C ATOM 322 CD2 LEU A 35 -0.767 1.605 -5.325 1.00 0.00 C ATOM 323 HA LEU A 35 3.131 2.536 -7.106 1.00 0.00 H ATOM 324 HB2 LEU A 35 1.525 0.829 -7.077 1.00 0.00 H ATOM 325 HB3 LEU A 35 1.552 0.710 -5.302 1.00 0.00 H ATOM 326 HG LEU A 35 0.629 3.207 -5.517 1.00 0.00 H ATOM 327 HD21 LEU A 35 -1.035 0.690 -5.853 1.00 0.00 H ATOM 328 HD22 LEU A 35 -0.438 1.360 -4.315 1.00 0.00 H ATOM 329 HD23 LEU A 35 -1.633 2.264 -5.276 1.00 0.00 H ATOM 330 HD11 LEU A 35 0.719 3.254 -7.958 1.00 0.00 H ATOM 331 HD12 LEU A 35 -0.344 1.827 -8.036 1.00 0.00 H ATOM 332 HD13 LEU A 35 -0.963 3.364 -7.384 1.00 0.00 H ATOM 333 H LEU A 35 4.103 0.850 -4.810 1.00 0.00 H ATOM 334 N GLY A 36 2.718 4.463 -5.572 1.00 0.00 N ATOM 335 CA GLY A 36 2.707 5.600 -4.677 1.00 0.00 C ATOM 336 C GLY A 36 1.374 6.317 -4.613 1.00 0.00 C ATOM 337 O GLY A 36 0.778 6.643 -5.640 1.00 0.00 O ATOM 338 HA3 GLY A 36 3.463 6.309 -5.013 1.00 0.00 H ATOM 339 HA2 GLY A 36 2.958 5.251 -3.675 1.00 0.00 H ATOM 340 H GLY A 36 2.564 4.605 -6.591 1.00 0.00 H ATOM 341 N PHE A 37 0.924 6.580 -3.391 1.00 0.00 N ATOM 342 CA PHE A 37 -0.329 7.286 -3.158 1.00 0.00 C ATOM 343 C PHE A 37 -0.060 8.612 -2.460 1.00 0.00 C ATOM 344 O PHE A 37 1.086 8.952 -2.174 1.00 0.00 O ATOM 345 CB PHE A 37 -1.278 6.451 -2.299 1.00 0.00 C ATOM 346 CG PHE A 37 -0.595 5.407 -1.465 1.00 0.00 C ATOM 347 CD1 PHE A 37 0.388 5.760 -0.553 1.00 0.00 C ATOM 348 CD2 PHE A 37 -0.942 4.073 -1.588 1.00 0.00 C ATOM 349 CE1 PHE A 37 1.012 4.800 0.217 1.00 0.00 C ATOM 350 CE2 PHE A 37 -0.322 3.109 -0.820 1.00 0.00 C ATOM 351 CZ PHE A 37 0.657 3.473 0.084 1.00 0.00 C ATOM 352 HA PHE A 37 -0.797 7.466 -4.126 1.00 0.00 H ATOM 353 HB2 PHE A 37 -1.817 7.124 -1.632 1.00 0.00 H ATOM 354 HB3 PHE A 37 -1.987 5.952 -2.959 1.00 0.00 H ATOM 355 HD2 PHE A 37 -1.714 3.781 -2.300 1.00 0.00 H ATOM 356 HE2 PHE A 37 -0.604 2.062 -0.926 1.00 0.00 H ATOM 357 HZ PHE A 37 1.149 2.713 0.692 1.00 0.00 H ATOM 358 HE1 PHE A 37 1.784 5.089 0.930 1.00 0.00 H ATOM 359 HD1 PHE A 37 0.671 6.807 -0.443 1.00 0.00 H ATOM 360 H PHE A 37 1.486 6.271 -2.572 1.00 0.00 H ATOM 361 N ARG A 38 -1.119 9.359 -2.186 1.00 0.00 N ATOM 362 CA ARG A 38 -0.978 10.645 -1.517 1.00 0.00 C ATOM 363 C ARG A 38 -1.932 10.768 -0.333 1.00 0.00 C ATOM 364 O ARG A 38 -2.758 9.887 -0.095 1.00 0.00 O ATOM 365 CB ARG A 38 -1.199 11.776 -2.515 1.00 0.00 C ATOM 366 CG ARG A 38 -0.144 11.804 -3.609 1.00 0.00 C ATOM 367 CD ARG A 38 -0.632 11.134 -4.881 1.00 0.00 C ATOM 368 NE ARG A 38 0.452 10.466 -5.598 1.00 0.00 N ATOM 369 CZ ARG A 38 0.677 10.610 -6.901 1.00 0.00 C ATOM 370 NH1 ARG A 38 -0.101 11.397 -7.632 1.00 0.00 N ATOM 371 NH2 ARG A 38 1.684 9.966 -7.475 1.00 0.00 N ATOM 372 HA ARG A 38 0.036 10.716 -1.122 1.00 0.00 H ATOM 373 HB2 ARG A 38 -2.178 11.648 -2.977 1.00 0.00 H ATOM 374 HB3 ARG A 38 -1.172 12.725 -1.979 1.00 0.00 H ATOM 375 HG2 ARG A 38 0.107 12.841 -3.830 1.00 0.00 H ATOM 376 HG3 ARG A 38 0.746 11.283 -3.255 1.00 0.00 H ATOM 377 HD2 ARG A 38 -1.071 11.890 -5.532 1.00 0.00 H ATOM 378 HD3 ARG A 38 -1.390 10.395 -4.621 1.00 0.00 H ATOM 379 HE ARG A 38 1.084 9.842 -5.058 1.00 0.00 H ATOM 380 HH12 ARG A 38 0.080 11.506 -8.650 1.00 0.00 H ATOM 381 HH11 ARG A 38 -0.892 11.905 -7.187 1.00 0.00 H ATOM 382 HH22 ARG A 38 1.860 10.079 -8.494 1.00 0.00 H ATOM 383 HH21 ARG A 38 2.298 9.348 -6.906 1.00 0.00 H ATOM 384 H ARG A 38 -2.066 9.022 -2.453 1.00 0.00 H ATOM 385 N SER A 39 -1.800 11.864 0.409 1.00 0.00 N ATOM 386 CA SER A 39 -2.638 12.115 1.578 1.00 0.00 C ATOM 387 C SER A 39 -4.120 11.939 1.255 1.00 0.00 C ATOM 388 O SER A 39 -4.603 12.405 0.223 1.00 0.00 O ATOM 389 CB SER A 39 -2.387 13.526 2.112 1.00 0.00 C ATOM 390 OG SER A 39 -2.727 14.505 1.145 1.00 0.00 O ATOM 391 HA SER A 39 -2.370 11.384 2.341 1.00 0.00 H ATOM 392 HB2 SER A 39 -1.332 13.628 2.367 1.00 0.00 H ATOM 393 HB3 SER A 39 -2.992 13.682 3.005 1.00 0.00 H ATOM 394 HG SER A 39 -3.686 14.419 0.913 1.00 0.00 H ATOM 395 H SER A 39 -1.077 12.564 0.148 1.00 0.00 H ATOM 396 N GLY A 40 -4.833 11.268 2.156 1.00 0.00 N ATOM 397 CA GLY A 40 -6.256 11.037 1.974 1.00 0.00 C ATOM 398 C GLY A 40 -6.588 10.373 0.652 1.00 0.00 C ATOM 399 O GLY A 40 -7.346 10.921 -0.149 1.00 0.00 O ATOM 400 HA3 GLY A 40 -6.772 11.996 2.020 1.00 0.00 H ATOM 401 HA2 GLY A 40 -6.610 10.397 2.782 1.00 0.00 H ATOM 402 H GLY A 40 -4.362 10.901 3.008 1.00 0.00 H ATOM 403 N GLU A 41 -6.026 9.190 0.419 1.00 0.00 N ATOM 404 CA GLU A 41 -6.277 8.459 -0.819 1.00 0.00 C ATOM 405 C GLU A 41 -6.735 7.032 -0.542 1.00 0.00 C ATOM 406 O GLU A 41 -6.358 6.432 0.462 1.00 0.00 O ATOM 407 CB GLU A 41 -5.020 8.440 -1.690 1.00 0.00 C ATOM 408 CG GLU A 41 -4.736 9.762 -2.385 1.00 0.00 C ATOM 409 CD GLU A 41 -5.712 10.051 -3.509 1.00 0.00 C ATOM 410 OE1 GLU A 41 -5.636 9.368 -4.552 1.00 0.00 O ATOM 411 OE2 GLU A 41 -6.553 10.961 -3.346 1.00 0.00 O ATOM 412 HA GLU A 41 -7.077 8.975 -1.350 1.00 0.00 H ATOM 413 HB2 GLU A 41 -4.167 8.193 -1.058 1.00 0.00 H ATOM 414 HB3 GLU A 41 -5.141 7.670 -2.452 1.00 0.00 H ATOM 415 HG2 GLU A 41 -4.802 10.564 -1.650 1.00 0.00 H ATOM 416 HG3 GLU A 41 -3.728 9.730 -2.797 1.00 0.00 H ATOM 417 H GLU A 41 -5.394 8.777 1.134 1.00 0.00 H ATOM 418 N VAL A 42 -7.550 6.495 -1.448 1.00 0.00 N ATOM 419 CA VAL A 42 -8.061 5.135 -1.313 1.00 0.00 C ATOM 420 C VAL A 42 -7.451 4.219 -2.371 1.00 0.00 C ATOM 421 O VAL A 42 -7.435 4.549 -3.557 1.00 0.00 O ATOM 422 CB VAL A 42 -9.597 5.094 -1.434 1.00 0.00 C ATOM 423 CG1 VAL A 42 -10.110 3.670 -1.273 1.00 0.00 C ATOM 424 CG2 VAL A 42 -10.240 6.018 -0.411 1.00 0.00 C ATOM 425 HA VAL A 42 -7.778 4.784 -0.321 1.00 0.00 H ATOM 426 HB VAL A 42 -9.872 5.444 -2.429 1.00 0.00 H ATOM 427 HG11 VAL A 42 -9.677 3.039 -2.050 1.00 0.00 H ATOM 428 HG12 VAL A 42 -9.822 3.290 -0.293 1.00 0.00 H ATOM 429 HG13 VAL A 42 -11.196 3.664 -1.362 1.00 0.00 H ATOM 430 HG21 VAL A 42 -9.956 5.701 0.592 1.00 0.00 H ATOM 431 HG22 VAL A 42 -9.899 7.039 -0.581 1.00 0.00 H ATOM 432 HG23 VAL A 42 -11.324 5.974 -0.514 1.00 0.00 H ATOM 433 H VAL A 42 -7.830 7.061 -2.275 1.00 0.00 H ATOM 434 N VAL A 43 -6.945 3.069 -1.933 1.00 0.00 N ATOM 435 CA VAL A 43 -6.327 2.108 -2.841 1.00 0.00 C ATOM 436 C VAL A 43 -6.903 0.708 -2.646 1.00 0.00 C ATOM 437 O VAL A 43 -7.184 0.295 -1.524 1.00 0.00 O ATOM 438 CB VAL A 43 -4.800 2.053 -2.633 1.00 0.00 C ATOM 439 CG1 VAL A 43 -4.147 1.152 -3.669 1.00 0.00 C ATOM 440 CG2 VAL A 43 -4.203 3.450 -2.681 1.00 0.00 C ATOM 441 HA VAL A 43 -6.544 2.445 -3.855 1.00 0.00 H ATOM 442 HB VAL A 43 -4.605 1.632 -1.647 1.00 0.00 H ATOM 443 HG11 VAL A 43 -4.551 0.144 -3.578 1.00 0.00 H ATOM 444 HG12 VAL A 43 -4.353 1.539 -4.667 1.00 0.00 H ATOM 445 HG13 VAL A 43 -3.070 1.129 -3.502 1.00 0.00 H ATOM 446 HG21 VAL A 43 -4.412 3.900 -3.652 1.00 0.00 H ATOM 447 HG22 VAL A 43 -4.646 4.060 -1.894 1.00 0.00 H ATOM 448 HG23 VAL A 43 -3.125 3.388 -2.532 1.00 0.00 H ATOM 449 H VAL A 43 -6.991 2.849 -0.918 1.00 0.00 H ATOM 450 N GLU A 44 -7.066 -0.024 -3.746 1.00 0.00 N ATOM 451 CA GLU A 44 -7.597 -1.383 -3.687 1.00 0.00 C ATOM 452 C GLU A 44 -6.454 -2.392 -3.621 1.00 0.00 C ATOM 453 O GLU A 44 -5.693 -2.543 -4.578 1.00 0.00 O ATOM 454 CB GLU A 44 -8.480 -1.667 -4.904 1.00 0.00 C ATOM 455 CG GLU A 44 -9.391 -2.872 -4.727 1.00 0.00 C ATOM 456 CD GLU A 44 -10.214 -3.170 -5.966 1.00 0.00 C ATOM 457 OE1 GLU A 44 -10.522 -2.220 -6.716 1.00 0.00 O ATOM 458 OE2 GLU A 44 -10.551 -4.352 -6.185 1.00 0.00 O ATOM 459 HA GLU A 44 -8.205 -1.478 -2.787 1.00 0.00 H ATOM 460 HB2 GLU A 44 -9.100 -0.791 -5.092 1.00 0.00 H ATOM 461 HB3 GLU A 44 -7.835 -1.846 -5.764 1.00 0.00 H ATOM 462 HG2 GLU A 44 -8.777 -3.743 -4.498 1.00 0.00 H ATOM 463 HG3 GLU A 44 -10.069 -2.678 -3.896 1.00 0.00 H ATOM 464 H GLU A 44 -6.809 0.381 -4.669 1.00 0.00 H ATOM 465 N VAL A 45 -6.332 -3.075 -2.487 1.00 0.00 N ATOM 466 CA VAL A 45 -5.272 -4.061 -2.303 1.00 0.00 C ATOM 467 C VAL A 45 -5.633 -5.387 -2.964 1.00 0.00 C ATOM 468 O VAL A 45 -6.770 -5.850 -2.873 1.00 0.00 O ATOM 469 CB VAL A 45 -4.974 -4.305 -0.810 1.00 0.00 C ATOM 470 CG1 VAL A 45 -3.943 -5.410 -0.637 1.00 0.00 C ATOM 471 CG2 VAL A 45 -4.498 -3.022 -0.146 1.00 0.00 C ATOM 472 HA VAL A 45 -4.379 -3.653 -2.777 1.00 0.00 H ATOM 473 HB VAL A 45 -5.897 -4.624 -0.326 1.00 0.00 H ATOM 474 HG11 VAL A 45 -4.324 -6.333 -1.075 1.00 0.00 H ATOM 475 HG12 VAL A 45 -3.018 -5.124 -1.138 1.00 0.00 H ATOM 476 HG13 VAL A 45 -3.750 -5.563 0.425 1.00 0.00 H ATOM 477 HG21 VAL A 45 -3.589 -2.676 -0.637 1.00 0.00 H ATOM 478 HG22 VAL A 45 -5.273 -2.260 -0.233 1.00 0.00 H ATOM 479 HG23 VAL A 45 -4.293 -3.214 0.907 1.00 0.00 H ATOM 480 H VAL A 45 -7.007 -2.903 -1.714 1.00 0.00 H ATOM 481 N LEU A 46 -4.655 -5.989 -3.632 1.00 0.00 N ATOM 482 CA LEU A 46 -4.863 -7.259 -4.316 1.00 0.00 C ATOM 483 C LEU A 46 -4.277 -8.418 -3.515 1.00 0.00 C ATOM 484 O LEU A 46 -4.697 -9.565 -3.673 1.00 0.00 O ATOM 485 CB LEU A 46 -4.231 -7.218 -5.707 1.00 0.00 C ATOM 486 CG LEU A 46 -5.223 -7.197 -6.870 1.00 0.00 C ATOM 487 CD1 LEU A 46 -4.639 -6.445 -8.056 1.00 0.00 C ATOM 488 CD2 LEU A 46 -5.602 -8.615 -7.270 1.00 0.00 C ATOM 489 HA LEU A 46 -5.937 -7.417 -4.412 1.00 0.00 H ATOM 490 HB2 LEU A 46 -3.615 -6.321 -5.772 1.00 0.00 H ATOM 491 HB3 LEU A 46 -3.600 -8.100 -5.817 1.00 0.00 H ATOM 492 HG LEU A 46 -6.125 -6.678 -6.546 1.00 0.00 H ATOM 493 HD21 LEU A 46 -4.707 -9.156 -7.576 1.00 0.00 H ATOM 494 HD22 LEU A 46 -6.061 -9.120 -6.420 1.00 0.00 H ATOM 495 HD23 LEU A 46 -6.309 -8.581 -8.099 1.00 0.00 H ATOM 496 HD11 LEU A 46 -4.417 -5.419 -7.761 1.00 0.00 H ATOM 497 HD12 LEU A 46 -3.722 -6.937 -8.381 1.00 0.00 H ATOM 498 HD13 LEU A 46 -5.360 -6.441 -8.873 1.00 0.00 H ATOM 499 H LEU A 46 -3.716 -5.542 -3.668 1.00 0.00 H ATOM 500 N ASP A 47 -3.304 -8.118 -2.658 1.00 0.00 N ATOM 501 CA ASP A 47 -2.669 -9.148 -1.843 1.00 0.00 C ATOM 502 C ASP A 47 -2.122 -8.573 -0.539 1.00 0.00 C ATOM 503 O ASP A 47 -0.988 -8.096 -0.485 1.00 0.00 O ATOM 504 CB ASP A 47 -1.541 -9.823 -2.627 1.00 0.00 C ATOM 505 CG ASP A 47 -1.646 -11.336 -2.600 1.00 0.00 C ATOM 506 OD1 ASP A 47 -1.969 -11.890 -1.528 1.00 0.00 O ATOM 507 OD2 ASP A 47 -1.404 -11.966 -3.651 1.00 0.00 O ATOM 508 HA ASP A 47 -3.430 -9.888 -1.593 1.00 0.00 H ATOM 509 HB2 ASP A 47 -1.584 -9.487 -3.663 1.00 0.00 H ATOM 510 HB3 ASP A 47 -0.586 -9.530 -2.190 1.00 0.00 H ATOM 511 H ASP A 47 -2.990 -7.131 -2.568 1.00 0.00 H ATOM 512 N SER A 48 -2.934 -8.638 0.512 1.00 0.00 N ATOM 513 CA SER A 48 -2.538 -8.140 1.827 1.00 0.00 C ATOM 514 C SER A 48 -1.777 -9.197 2.590 1.00 0.00 C ATOM 515 O SER A 48 -1.425 -8.995 3.753 1.00 0.00 O ATOM 516 CB SER A 48 -3.765 -7.697 2.625 1.00 0.00 C ATOM 517 OG SER A 48 -4.880 -8.527 2.351 1.00 0.00 O ATOM 518 HA SER A 48 -1.886 -7.279 1.681 1.00 0.00 H ATOM 519 HB2 SER A 48 -4.012 -6.670 2.358 1.00 0.00 H ATOM 520 HB3 SER A 48 -3.535 -7.749 3.689 1.00 0.00 H ATOM 521 HG SER A 48 -5.658 -8.218 2.880 1.00 0.00 H ATOM 522 H SER A 48 -3.879 -9.056 0.394 1.00 0.00 H ATOM 523 N SER A 49 -1.489 -10.315 1.939 1.00 0.00 N ATOM 524 CA SER A 49 -0.733 -11.346 2.607 1.00 0.00 C ATOM 525 C SER A 49 0.731 -10.946 2.611 1.00 0.00 C ATOM 526 O SER A 49 1.368 -10.865 1.560 1.00 0.00 O ATOM 527 CB SER A 49 -0.918 -12.693 1.905 1.00 0.00 C ATOM 528 OG SER A 49 -2.154 -13.288 2.262 1.00 0.00 O ATOM 529 HA SER A 49 -1.089 -11.455 3.631 1.00 0.00 H ATOM 530 HB2 SER A 49 -0.105 -13.360 2.193 1.00 0.00 H ATOM 531 HB3 SER A 49 -0.895 -12.539 0.826 1.00 0.00 H ATOM 532 HG SER A 49 -2.248 -14.156 1.795 1.00 0.00 H ATOM 533 H SER A 49 -1.805 -10.448 0.957 1.00 0.00 H ATOM 534 N ASN A 50 1.230 -10.692 3.813 1.00 0.00 N ATOM 535 CA ASN A 50 2.608 -10.273 4.051 1.00 0.00 C ATOM 536 C ASN A 50 2.689 -9.604 5.420 1.00 0.00 C ATOM 537 O ASN A 50 1.681 -9.110 5.926 1.00 0.00 O ATOM 538 CB ASN A 50 3.065 -9.291 2.979 1.00 0.00 C ATOM 539 CG ASN A 50 3.963 -9.922 1.937 1.00 0.00 C ATOM 540 OD1 ASN A 50 4.888 -10.668 2.260 1.00 0.00 O ATOM 541 ND2 ASN A 50 3.686 -9.621 0.673 1.00 0.00 N ATOM 542 HA ASN A 50 3.258 -11.148 4.017 1.00 0.00 H ATOM 543 HB2 ASN A 50 2.184 -8.888 2.479 1.00 0.00 H ATOM 544 HB3 ASN A 50 3.610 -8.480 3.461 1.00 0.00 H ATOM 545 HD22 ASN A 50 2.893 -8.985 0.452 1.00 0.00 H ATOM 546 HD21 ASN A 50 4.262 -10.021 -0.095 1.00 0.00 H ATOM 547 H ASN A 50 0.602 -10.798 4.635 1.00 0.00 H ATOM 548 N PRO A 51 3.869 -9.586 6.054 1.00 0.00 N ATOM 549 CA PRO A 51 4.030 -8.987 7.369 1.00 0.00 C ATOM 550 C PRO A 51 4.444 -7.518 7.328 1.00 0.00 C ATOM 551 O PRO A 51 4.833 -6.957 8.353 1.00 0.00 O ATOM 552 CB PRO A 51 5.142 -9.841 7.969 1.00 0.00 C ATOM 553 CG PRO A 51 6.006 -10.211 6.803 1.00 0.00 C ATOM 554 CD PRO A 51 5.132 -10.166 5.568 1.00 0.00 C ATOM 555 HA PRO A 51 3.097 -8.977 7.933 1.00 0.00 H ATOM 556 HD3 PRO A 51 5.578 -9.536 4.798 1.00 0.00 H ATOM 557 HD2 PRO A 51 4.972 -11.167 5.168 1.00 0.00 H ATOM 558 HG3 PRO A 51 6.409 -11.215 6.940 1.00 0.00 H ATOM 559 HG2 PRO A 51 6.827 -9.501 6.706 1.00 0.00 H ATOM 560 HB2 PRO A 51 5.711 -9.272 8.704 1.00 0.00 H ATOM 561 HB3 PRO A 51 4.730 -10.733 8.441 1.00 0.00 H ATOM 562 N SER A 52 4.361 -6.892 6.155 1.00 0.00 N ATOM 563 CA SER A 52 4.736 -5.484 6.032 1.00 0.00 C ATOM 564 C SER A 52 4.360 -4.899 4.671 1.00 0.00 C ATOM 565 O SER A 52 3.548 -3.980 4.589 1.00 0.00 O ATOM 566 CB SER A 52 6.238 -5.319 6.264 1.00 0.00 C ATOM 567 OG SER A 52 6.513 -4.998 7.617 1.00 0.00 O ATOM 568 HA SER A 52 4.179 -4.936 6.792 1.00 0.00 H ATOM 569 HB2 SER A 52 6.611 -4.519 5.625 1.00 0.00 H ATOM 570 HB3 SER A 52 6.742 -6.251 6.009 1.00 0.00 H ATOM 571 HG SER A 52 6.180 -5.724 8.202 1.00 0.00 H ATOM 572 H SER A 52 4.026 -7.410 5.318 1.00 0.00 H ATOM 573 N TRP A 53 4.972 -5.414 3.610 1.00 0.00 N ATOM 574 CA TRP A 53 4.710 -4.914 2.262 1.00 0.00 C ATOM 575 C TRP A 53 3.679 -5.766 1.528 1.00 0.00 C ATOM 576 O TRP A 53 3.899 -6.953 1.291 1.00 0.00 O ATOM 577 CB TRP A 53 6.009 -4.883 1.455 1.00 0.00 C ATOM 578 CG TRP A 53 6.805 -3.628 1.642 1.00 0.00 C ATOM 579 CD1 TRP A 53 7.714 -3.373 2.627 1.00 0.00 C ATOM 580 CD2 TRP A 53 6.765 -2.459 0.818 1.00 0.00 C ATOM 581 NE1 TRP A 53 8.242 -2.115 2.466 1.00 0.00 N ATOM 582 CE2 TRP A 53 7.675 -1.534 1.362 1.00 0.00 C ATOM 583 CE3 TRP A 53 6.048 -2.103 -0.328 1.00 0.00 C ATOM 584 CZ2 TRP A 53 7.886 -0.278 0.800 1.00 0.00 C ATOM 585 CZ3 TRP A 53 6.259 -0.856 -0.884 1.00 0.00 C ATOM 586 CH2 TRP A 53 7.171 0.043 -0.320 1.00 0.00 C ATOM 587 HA TRP A 53 4.306 -3.906 2.361 1.00 0.00 H ATOM 588 HB2 TRP A 53 6.624 -5.730 1.760 1.00 0.00 H ATOM 589 HB3 TRP A 53 5.760 -4.979 0.398 1.00 0.00 H ATOM 590 HE1 TRP A 53 8.956 -1.675 3.082 1.00 0.00 H ATOM 591 HD1 TRP A 53 7.982 -4.066 3.425 1.00 0.00 H ATOM 592 HZ2 TRP A 53 8.596 0.424 1.237 1.00 0.00 H ATOM 593 HH2 TRP A 53 7.314 1.019 -0.783 1.00 0.00 H ATOM 594 HZ3 TRP A 53 5.705 -0.567 -1.778 1.00 0.00 H ATOM 595 HE3 TRP A 53 5.336 -2.797 -0.775 1.00 0.00 H ATOM 596 H TRP A 53 5.652 -6.190 3.742 1.00 0.00 H ATOM 597 N TRP A 54 2.564 -5.145 1.143 1.00 0.00 N ATOM 598 CA TRP A 54 1.517 -5.849 0.406 1.00 0.00 C ATOM 599 C TRP A 54 1.447 -5.346 -1.033 1.00 0.00 C ATOM 600 O TRP A 54 1.711 -4.174 -1.302 1.00 0.00 O ATOM 601 CB TRP A 54 0.138 -5.668 1.052 1.00 0.00 C ATOM 602 CG TRP A 54 0.069 -5.982 2.514 1.00 0.00 C ATOM 603 CD1 TRP A 54 0.906 -6.785 3.223 1.00 0.00 C ATOM 604 CD2 TRP A 54 -0.917 -5.511 3.442 1.00 0.00 C ATOM 605 NE1 TRP A 54 0.499 -6.855 4.531 1.00 0.00 N ATOM 606 CE2 TRP A 54 -0.613 -6.074 4.693 1.00 0.00 C ATOM 607 CE3 TRP A 54 -2.026 -4.666 3.335 1.00 0.00 C ATOM 608 CZ2 TRP A 54 -1.377 -5.823 5.830 1.00 0.00 C ATOM 609 CZ3 TRP A 54 -2.783 -4.415 4.464 1.00 0.00 C ATOM 610 CH2 TRP A 54 -2.455 -4.991 5.697 1.00 0.00 C ATOM 611 HA TRP A 54 1.777 -6.907 0.426 1.00 0.00 H ATOM 612 HB2 TRP A 54 -0.164 -4.630 0.916 1.00 0.00 H ATOM 613 HB3 TRP A 54 -0.565 -6.320 0.534 1.00 0.00 H ATOM 614 HE1 TRP A 54 0.961 -7.411 5.279 1.00 0.00 H ATOM 615 HD1 TRP A 54 1.775 -7.299 2.812 1.00 0.00 H ATOM 616 HZ2 TRP A 54 -1.125 -6.273 6.790 1.00 0.00 H ATOM 617 HH2 TRP A 54 -3.071 -4.772 6.569 1.00 0.00 H ATOM 618 HZ3 TRP A 54 -3.650 -3.758 4.393 1.00 0.00 H ATOM 619 HE3 TRP A 54 -2.289 -4.214 2.379 1.00 0.00 H ATOM 620 H TRP A 54 2.437 -4.139 1.372 1.00 0.00 H ATOM 621 N THR A 55 1.080 -6.234 -1.950 1.00 0.00 N ATOM 622 CA THR A 55 0.961 -5.873 -3.359 1.00 0.00 C ATOM 623 C THR A 55 -0.463 -5.425 -3.689 1.00 0.00 C ATOM 624 O THR A 55 -1.414 -6.193 -3.543 1.00 0.00 O ATOM 625 CB THR A 55 1.346 -7.050 -4.277 1.00 0.00 C ATOM 626 OG1 THR A 55 2.692 -7.460 -4.010 1.00 0.00 O ATOM 627 CG2 THR A 55 1.212 -6.662 -5.743 1.00 0.00 C ATOM 628 HA THR A 55 1.651 -5.048 -3.536 1.00 0.00 H ATOM 629 HB THR A 55 0.666 -7.877 -4.073 1.00 0.00 H ATOM 630 HG1 THR A 55 2.930 -8.216 -4.604 1.00 0.00 H ATOM 631 HG23 THR A 55 0.187 -6.351 -5.943 1.00 0.00 H ATOM 632 HG21 THR A 55 1.892 -5.840 -5.964 1.00 0.00 H ATOM 633 HG22 THR A 55 1.461 -7.519 -6.369 1.00 0.00 H ATOM 634 H THR A 55 0.872 -7.210 -1.657 1.00 0.00 H ATOM 635 N GLY A 56 -0.601 -4.178 -4.134 1.00 0.00 N ATOM 636 CA GLY A 56 -1.911 -3.648 -4.479 1.00 0.00 C ATOM 637 C GLY A 56 -1.859 -2.741 -5.695 1.00 0.00 C ATOM 638 O GLY A 56 -0.858 -2.719 -6.408 1.00 0.00 O ATOM 639 HA3 GLY A 56 -2.294 -3.079 -3.632 1.00 0.00 H ATOM 640 HA2 GLY A 56 -2.583 -4.480 -4.690 1.00 0.00 H ATOM 641 H GLY A 56 0.240 -3.574 -4.236 1.00 0.00 H ATOM 642 N ARG A 57 -2.934 -1.993 -5.938 1.00 0.00 N ATOM 643 CA ARG A 57 -2.979 -1.089 -7.084 1.00 0.00 C ATOM 644 C ARG A 57 -3.887 0.112 -6.824 1.00 0.00 C ATOM 645 O ARG A 57 -4.999 -0.031 -6.314 1.00 0.00 O ATOM 646 CB ARG A 57 -3.442 -1.837 -8.338 1.00 0.00 C ATOM 647 CG ARG A 57 -4.761 -2.569 -8.162 1.00 0.00 C ATOM 648 CD ARG A 57 -5.567 -2.580 -9.451 1.00 0.00 C ATOM 649 NE ARG A 57 -6.586 -3.625 -9.448 1.00 0.00 N ATOM 650 CZ ARG A 57 -6.571 -4.673 -10.265 1.00 0.00 C ATOM 651 NH1 ARG A 57 -5.602 -4.808 -11.161 1.00 0.00 N ATOM 652 NH2 ARG A 57 -7.528 -5.587 -10.188 1.00 0.00 N ATOM 653 HA ARG A 57 -1.968 -0.714 -7.243 1.00 0.00 H ATOM 654 HB2 ARG A 57 -3.554 -1.116 -9.147 1.00 0.00 H ATOM 655 HB3 ARG A 57 -2.677 -2.566 -8.606 1.00 0.00 H ATOM 656 HG2 ARG A 57 -4.559 -3.597 -7.861 1.00 0.00 H ATOM 657 HG3 ARG A 57 -5.342 -2.072 -7.385 1.00 0.00 H ATOM 658 HD2 ARG A 57 -4.890 -2.750 -10.288 1.00 0.00 H ATOM 659 HD3 ARG A 57 -6.055 -1.612 -9.570 1.00 0.00 H ATOM 660 HE ARG A 57 -7.368 -3.545 -8.768 1.00 0.00 H ATOM 661 HH12 ARG A 57 -5.594 -5.630 -11.798 1.00 0.00 H ATOM 662 HH11 ARG A 57 -4.850 -4.092 -11.226 1.00 0.00 H ATOM 663 HH22 ARG A 57 -7.516 -6.407 -10.827 1.00 0.00 H ATOM 664 HH21 ARG A 57 -8.290 -5.484 -9.488 1.00 0.00 H ATOM 665 H ARG A 57 -3.754 -2.054 -5.302 1.00 0.00 H ATOM 666 N LEU A 58 -3.400 1.296 -7.194 1.00 0.00 N ATOM 667 CA LEU A 58 -4.152 2.536 -7.020 1.00 0.00 C ATOM 668 C LEU A 58 -4.814 2.932 -8.334 1.00 0.00 C ATOM 669 O LEU A 58 -4.130 3.247 -9.307 1.00 0.00 O ATOM 670 CB LEU A 58 -3.218 3.656 -6.547 1.00 0.00 C ATOM 671 CG LEU A 58 -3.900 4.957 -6.111 1.00 0.00 C ATOM 672 CD1 LEU A 58 -3.025 5.706 -5.122 1.00 0.00 C ATOM 673 CD2 LEU A 58 -4.205 5.836 -7.316 1.00 0.00 C ATOM 674 HA LEU A 58 -4.924 2.378 -6.267 1.00 0.00 H ATOM 675 HB2 LEU A 58 -2.646 3.278 -5.700 1.00 0.00 H ATOM 676 HB3 LEU A 58 -2.539 3.893 -7.366 1.00 0.00 H ATOM 677 HG LEU A 58 -4.842 4.703 -5.624 1.00 0.00 H ATOM 678 HD21 LEU A 58 -3.276 6.080 -7.830 1.00 0.00 H ATOM 679 HD22 LEU A 58 -4.868 5.301 -7.996 1.00 0.00 H ATOM 680 HD23 LEU A 58 -4.689 6.754 -6.982 1.00 0.00 H ATOM 681 HD11 LEU A 58 -2.854 5.082 -4.245 1.00 0.00 H ATOM 682 HD12 LEU A 58 -2.070 5.944 -5.591 1.00 0.00 H ATOM 683 HD13 LEU A 58 -3.524 6.628 -4.823 1.00 0.00 H ATOM 684 H LEU A 58 -2.453 1.339 -7.621 1.00 0.00 H ATOM 685 N HIS A 59 -6.144 2.907 -8.355 1.00 0.00 N ATOM 686 CA HIS A 59 -6.901 3.255 -9.555 1.00 0.00 C ATOM 687 C HIS A 59 -6.631 2.247 -10.670 1.00 0.00 C ATOM 688 O HIS A 59 -7.387 1.292 -10.849 1.00 0.00 O ATOM 689 CB HIS A 59 -6.551 4.670 -10.023 1.00 0.00 C ATOM 690 CG HIS A 59 -7.457 5.726 -9.469 1.00 0.00 C ATOM 691 ND1 HIS A 59 -8.830 5.601 -9.441 1.00 0.00 N ATOM 692 CD2 HIS A 59 -7.179 6.933 -8.921 1.00 0.00 C ATOM 693 CE1 HIS A 59 -9.358 6.686 -8.901 1.00 0.00 C ATOM 694 NE2 HIS A 59 -8.377 7.508 -8.577 1.00 0.00 N ATOM 695 HA HIS A 59 -7.962 3.225 -9.309 1.00 0.00 H ATOM 696 HB2 HIS A 59 -5.530 4.893 -9.712 1.00 0.00 H ATOM 697 HB3 HIS A 59 -6.613 4.699 -11.111 1.00 0.00 H ATOM 698 HD2 HIS A 59 -6.189 7.367 -8.780 1.00 0.00 H ATOM 699 HE1 HIS A 59 -10.422 6.870 -8.749 1.00 0.00 H ATOM 700 H HIS A 59 -6.659 2.632 -7.494 1.00 0.00 H ATOM 701 N ASN A 60 -5.548 2.461 -11.416 1.00 0.00 N ATOM 702 CA ASN A 60 -5.185 1.564 -12.508 1.00 0.00 C ATOM 703 C ASN A 60 -3.683 1.289 -12.523 1.00 0.00 C ATOM 704 O ASN A 60 -3.168 0.653 -13.443 1.00 0.00 O ATOM 705 CB ASN A 60 -5.624 2.155 -13.849 1.00 0.00 C ATOM 706 CG ASN A 60 -6.939 1.584 -14.335 1.00 0.00 C ATOM 707 OD1 ASN A 60 -7.189 0.383 -14.224 1.00 0.00 O ATOM 708 ND2 ASN A 60 -7.787 2.446 -14.878 1.00 0.00 N ATOM 709 HA ASN A 60 -5.701 0.617 -12.349 1.00 0.00 H ATOM 710 HB2 ASN A 60 -5.732 3.234 -13.737 1.00 0.00 H ATOM 711 HB3 ASN A 60 -4.855 1.943 -14.592 1.00 0.00 H ATOM 712 HD22 ASN A 60 -7.532 3.452 -14.950 1.00 0.00 H ATOM 713 HD21 ASN A 60 -8.708 2.117 -15.232 1.00 0.00 H ATOM 714 H ASN A 60 -4.948 3.286 -11.215 1.00 0.00 H ATOM 715 N LYS A 61 -2.989 1.759 -11.492 1.00 0.00 N ATOM 716 CA LYS A 61 -1.550 1.553 -11.373 1.00 0.00 C ATOM 717 C LYS A 61 -1.267 0.421 -10.397 1.00 0.00 C ATOM 718 O LYS A 61 -1.791 0.413 -9.286 1.00 0.00 O ATOM 719 CB LYS A 61 -0.864 2.834 -10.895 1.00 0.00 C ATOM 720 CG LYS A 61 -1.084 4.025 -11.812 1.00 0.00 C ATOM 721 CD LYS A 61 -0.373 5.263 -11.292 1.00 0.00 C ATOM 722 CE LYS A 61 1.110 5.232 -11.623 1.00 0.00 C ATOM 723 NZ LYS A 61 1.456 6.189 -12.710 1.00 0.00 N ATOM 724 HA LYS A 61 -1.154 1.289 -12.354 1.00 0.00 H ATOM 725 HB2 LYS A 61 -1.251 3.084 -9.907 1.00 0.00 H ATOM 726 HB3 LYS A 61 0.207 2.646 -10.827 1.00 0.00 H ATOM 727 HG2 LYS A 61 -0.700 3.785 -12.804 1.00 0.00 H ATOM 728 HG3 LYS A 61 -2.153 4.230 -11.877 1.00 0.00 H ATOM 729 HD2 LYS A 61 -0.820 6.147 -11.748 1.00 0.00 H ATOM 730 HD3 LYS A 61 -0.494 5.313 -10.210 1.00 0.00 H ATOM 731 HE2 LYS A 61 1.380 4.225 -11.941 1.00 0.00 H ATOM 732 HE3 LYS A 61 1.676 5.493 -10.729 1.00 0.00 H ATOM 733 HZ1 LYS A 61 0.925 5.943 -13.569 1.00 0.00 H ATOM 734 HZ2 LYS A 61 1.208 7.154 -12.412 1.00 0.00 H ATOM 735 HZ3 LYS A 61 2.476 6.136 -12.905 1.00 0.00 H ATOM 736 H LYS A 61 -3.486 2.289 -10.748 1.00 0.00 H ATOM 737 N LEU A 62 -0.448 -0.538 -10.813 1.00 0.00 N ATOM 738 CA LEU A 62 -0.121 -1.677 -9.961 1.00 0.00 C ATOM 739 C LEU A 62 1.266 -1.536 -9.346 1.00 0.00 C ATOM 740 O LEU A 62 2.231 -1.190 -10.028 1.00 0.00 O ATOM 741 CB LEU A 62 -0.204 -2.979 -10.762 1.00 0.00 C ATOM 742 CG LEU A 62 -1.437 -3.113 -11.657 1.00 0.00 C ATOM 743 CD1 LEU A 62 -1.026 -3.262 -13.114 1.00 0.00 C ATOM 744 CD2 LEU A 62 -2.286 -4.297 -11.219 1.00 0.00 C ATOM 745 HA LEU A 62 -0.849 -1.703 -9.150 1.00 0.00 H ATOM 746 HB2 LEU A 62 0.681 -3.044 -11.395 1.00 0.00 H ATOM 747 HB3 LEU A 62 -0.206 -3.810 -10.057 1.00 0.00 H ATOM 748 HG LEU A 62 -2.033 -2.206 -11.560 1.00 0.00 H ATOM 749 HD21 LEU A 62 -1.696 -5.211 -11.288 1.00 0.00 H ATOM 750 HD22 LEU A 62 -2.610 -4.149 -10.189 1.00 0.00 H ATOM 751 HD23 LEU A 62 -3.159 -4.376 -11.867 1.00 0.00 H ATOM 752 HD11 LEU A 62 -0.459 -2.384 -13.422 1.00 0.00 H ATOM 753 HD12 LEU A 62 -0.408 -4.153 -13.227 1.00 0.00 H ATOM 754 HD13 LEU A 62 -1.918 -3.356 -13.734 1.00 0.00 H ATOM 755 H LEU A 62 -0.032 -0.476 -11.764 1.00 0.00 H ATOM 756 N GLY A 63 1.352 -1.814 -8.047 1.00 0.00 N ATOM 757 CA GLY A 63 2.618 -1.722 -7.347 1.00 0.00 C ATOM 758 C GLY A 63 2.486 -2.014 -5.862 1.00 0.00 C ATOM 759 O GLY A 63 1.388 -1.974 -5.309 1.00 0.00 O ATOM 760 HA3 GLY A 63 3.014 -0.714 -7.471 1.00 0.00 H ATOM 761 HA2 GLY A 63 3.312 -2.440 -7.784 1.00 0.00 H ATOM 762 H GLY A 63 0.499 -2.101 -7.527 1.00 0.00 H ATOM 763 N LEU A 64 3.612 -2.308 -5.218 1.00 0.00 N ATOM 764 CA LEU A 64 3.625 -2.610 -3.788 1.00 0.00 C ATOM 765 C LEU A 64 3.528 -1.329 -2.963 1.00 0.00 C ATOM 766 O LEU A 64 3.885 -0.252 -3.435 1.00 0.00 O ATOM 767 CB LEU A 64 4.897 -3.381 -3.419 1.00 0.00 C ATOM 768 CG LEU A 64 5.704 -3.917 -4.606 1.00 0.00 C ATOM 769 CD1 LEU A 64 7.110 -4.293 -4.170 1.00 0.00 C ATOM 770 CD2 LEU A 64 5.000 -5.111 -5.234 1.00 0.00 C ATOM 771 HA LEU A 64 2.758 -3.231 -3.562 1.00 0.00 H ATOM 772 HB2 LEU A 64 5.542 -2.714 -2.847 1.00 0.00 H ATOM 773 HB3 LEU A 64 4.609 -4.228 -2.797 1.00 0.00 H ATOM 774 HG LEU A 64 5.778 -3.129 -5.356 1.00 0.00 H ATOM 775 HD21 LEU A 64 4.895 -5.901 -4.491 1.00 0.00 H ATOM 776 HD22 LEU A 64 4.014 -4.807 -5.584 1.00 0.00 H ATOM 777 HD23 LEU A 64 5.589 -5.477 -6.075 1.00 0.00 H ATOM 778 HD11 LEU A 64 7.612 -3.413 -3.769 1.00 0.00 H ATOM 779 HD12 LEU A 64 7.057 -5.064 -3.401 1.00 0.00 H ATOM 780 HD13 LEU A 64 7.666 -4.671 -5.028 1.00 0.00 H ATOM 781 H LEU A 64 4.508 -2.323 -5.746 1.00 0.00 H ATOM 782 N PHE A 65 3.041 -1.447 -1.729 1.00 0.00 N ATOM 783 CA PHE A 65 2.899 -0.283 -0.856 1.00 0.00 C ATOM 784 C PHE A 65 3.202 -0.636 0.601 1.00 0.00 C ATOM 785 O PHE A 65 3.164 -1.806 0.985 1.00 0.00 O ATOM 786 CB PHE A 65 1.482 0.297 -0.974 1.00 0.00 C ATOM 787 CG PHE A 65 0.485 -0.340 -0.048 1.00 0.00 C ATOM 788 CD1 PHE A 65 0.334 0.131 1.245 1.00 0.00 C ATOM 789 CD2 PHE A 65 -0.289 -1.410 -0.462 1.00 0.00 C ATOM 790 CE1 PHE A 65 -0.565 -0.451 2.109 1.00 0.00 C ATOM 791 CE2 PHE A 65 -1.197 -1.998 0.397 1.00 0.00 C ATOM 792 CZ PHE A 65 -1.334 -1.519 1.687 1.00 0.00 C ATOM 793 HA PHE A 65 3.623 0.466 -1.177 1.00 0.00 H ATOM 794 HB2 PHE A 65 1.527 1.363 -0.750 1.00 0.00 H ATOM 795 HB3 PHE A 65 1.138 0.157 -1.999 1.00 0.00 H ATOM 796 HD2 PHE A 65 -0.181 -1.793 -1.477 1.00 0.00 H ATOM 797 HE2 PHE A 65 -1.804 -2.838 0.059 1.00 0.00 H ATOM 798 HZ PHE A 65 -2.047 -1.983 2.369 1.00 0.00 H ATOM 799 HE1 PHE A 65 -0.670 -0.070 3.125 1.00 0.00 H ATOM 800 HD1 PHE A 65 0.936 0.975 1.583 1.00 0.00 H ATOM 801 H PHE A 65 2.756 -2.384 -1.380 1.00 0.00 H ATOM 802 N PRO A 66 3.495 0.381 1.439 1.00 0.00 N ATOM 803 CA PRO A 66 3.792 0.177 2.862 1.00 0.00 C ATOM 804 C PRO A 66 2.528 -0.003 3.699 1.00 0.00 C ATOM 805 O PRO A 66 1.805 0.960 3.958 1.00 0.00 O ATOM 806 CB PRO A 66 4.484 1.483 3.243 1.00 0.00 C ATOM 807 CG PRO A 66 3.812 2.498 2.390 1.00 0.00 C ATOM 808 CD PRO A 66 3.557 1.816 1.074 1.00 0.00 C ATOM 809 HA PRO A 66 4.383 -0.722 3.038 1.00 0.00 H ATOM 810 HD3 PRO A 66 2.615 2.149 0.637 1.00 0.00 H ATOM 811 HD2 PRO A 66 4.369 2.006 0.372 1.00 0.00 H ATOM 812 HG3 PRO A 66 4.457 3.366 2.251 1.00 0.00 H ATOM 813 HG2 PRO A 66 2.873 2.814 2.843 1.00 0.00 H ATOM 814 HB2 PRO A 66 4.340 1.706 4.300 1.00 0.00 H ATOM 815 HB3 PRO A 66 5.551 1.436 3.025 1.00 0.00 H ATOM 816 N ALA A 67 2.262 -1.233 4.127 1.00 0.00 N ATOM 817 CA ALA A 67 1.081 -1.510 4.938 1.00 0.00 C ATOM 818 C ALA A 67 1.199 -0.856 6.309 1.00 0.00 C ATOM 819 O ALA A 67 0.230 -0.802 7.068 1.00 0.00 O ATOM 820 CB ALA A 67 0.869 -3.008 5.085 1.00 0.00 C ATOM 821 HA ALA A 67 0.216 -1.086 4.428 1.00 0.00 H ATOM 822 HB1 ALA A 67 0.732 -3.453 4.099 1.00 0.00 H ATOM 823 HB2 ALA A 67 1.740 -3.451 5.567 1.00 0.00 H ATOM 824 HB3 ALA A 67 -0.017 -3.190 5.693 1.00 0.00 H ATOM 825 H ALA A 67 2.906 -2.011 3.880 1.00 0.00 H ATOM 826 N ASN A 68 2.392 -0.360 6.619 1.00 0.00 N ATOM 827 CA ASN A 68 2.639 0.292 7.898 1.00 0.00 C ATOM 828 C ASN A 68 2.352 1.788 7.804 1.00 0.00 C ATOM 829 O ASN A 68 1.890 2.401 8.766 1.00 0.00 O ATOM 830 CB ASN A 68 4.087 0.049 8.345 1.00 0.00 C ATOM 831 CG ASN A 68 4.829 1.329 8.685 1.00 0.00 C ATOM 832 OD1 ASN A 68 5.055 1.635 9.855 1.00 0.00 O ATOM 833 ND2 ASN A 68 5.217 2.082 7.660 1.00 0.00 N ATOM 834 HA ASN A 68 1.967 -0.137 8.641 1.00 0.00 H ATOM 835 HB2 ASN A 68 4.075 -0.590 9.228 1.00 0.00 H ATOM 836 HB3 ASN A 68 4.619 -0.457 7.539 1.00 0.00 H ATOM 837 HD22 ASN A 68 5.004 1.785 6.686 1.00 0.00 H ATOM 838 HD21 ASN A 68 5.733 2.968 7.832 1.00 0.00 H ATOM 839 H ASN A 68 3.168 -0.439 5.932 1.00 0.00 H ATOM 840 N TYR A 69 2.629 2.369 6.640 1.00 0.00 N ATOM 841 CA TYR A 69 2.401 3.793 6.425 1.00 0.00 C ATOM 842 C TYR A 69 0.913 4.094 6.307 1.00 0.00 C ATOM 843 O TYR A 69 0.430 5.091 6.844 1.00 0.00 O ATOM 844 CB TYR A 69 3.131 4.268 5.170 1.00 0.00 C ATOM 845 CG TYR A 69 3.785 5.621 5.331 1.00 0.00 C ATOM 846 CD1 TYR A 69 4.811 5.812 6.247 1.00 0.00 C ATOM 847 CD2 TYR A 69 3.377 6.706 4.566 1.00 0.00 C ATOM 848 CE1 TYR A 69 5.412 7.047 6.398 1.00 0.00 C ATOM 849 CE2 TYR A 69 3.974 7.944 4.710 1.00 0.00 C ATOM 850 CZ TYR A 69 4.990 8.109 5.627 1.00 0.00 C ATOM 851 OH TYR A 69 5.587 9.340 5.774 1.00 0.00 O ATOM 852 HA TYR A 69 2.795 4.330 7.288 1.00 0.00 H ATOM 853 HB3 TYR A 69 2.412 4.327 4.353 1.00 0.00 H ATOM 854 HB2 TYR A 69 3.902 3.539 4.922 1.00 0.00 H ATOM 855 HD2 TYR A 69 2.573 6.579 3.841 1.00 0.00 H ATOM 856 HE2 TYR A 69 3.643 8.786 4.102 1.00 0.00 H ATOM 857 HE1 TYR A 69 6.215 7.181 7.123 1.00 0.00 H ATOM 858 HD1 TYR A 69 5.148 4.974 6.857 1.00 0.00 H ATOM 859 HH TYR A 69 6.291 9.283 6.468 1.00 0.00 H ATOM 860 H TYR A 69 3.017 1.794 5.865 1.00 0.00 H ATOM 861 N VAL A 70 0.190 3.233 5.599 1.00 0.00 N ATOM 862 CA VAL A 70 -1.245 3.423 5.416 1.00 0.00 C ATOM 863 C VAL A 70 -2.032 2.211 5.916 1.00 0.00 C ATOM 864 O VAL A 70 -1.493 1.109 6.017 1.00 0.00 O ATOM 865 CB VAL A 70 -1.588 3.695 3.934 1.00 0.00 C ATOM 866 CG1 VAL A 70 -0.409 4.346 3.228 1.00 0.00 C ATOM 867 CG2 VAL A 70 -1.997 2.415 3.220 1.00 0.00 C ATOM 868 HA VAL A 70 -1.533 4.293 6.006 1.00 0.00 H ATOM 869 HB VAL A 70 -2.435 4.380 3.904 1.00 0.00 H ATOM 870 HG11 VAL A 70 -0.171 5.291 3.717 1.00 0.00 H ATOM 871 HG12 VAL A 70 0.454 3.682 3.277 1.00 0.00 H ATOM 872 HG13 VAL A 70 -0.668 4.530 2.185 1.00 0.00 H ATOM 873 HG21 VAL A 70 -1.176 1.699 3.262 1.00 0.00 H ATOM 874 HG22 VAL A 70 -2.875 1.992 3.709 1.00 0.00 H ATOM 875 HG23 VAL A 70 -2.232 2.640 2.180 1.00 0.00 H ATOM 876 H VAL A 70 0.655 2.409 5.168 1.00 0.00 H ATOM 877 N ALA A 71 -3.306 2.428 6.239 1.00 0.00 N ATOM 878 CA ALA A 71 -4.160 1.352 6.741 1.00 0.00 C ATOM 879 C ALA A 71 -5.413 1.181 5.882 1.00 0.00 C ATOM 880 O ALA A 71 -5.893 2.139 5.275 1.00 0.00 O ATOM 881 CB ALA A 71 -4.543 1.619 8.189 1.00 0.00 C ATOM 882 HA ALA A 71 -3.593 0.423 6.687 1.00 0.00 H ATOM 883 HB1 ALA A 71 -3.641 1.673 8.798 1.00 0.00 H ATOM 884 HB2 ALA A 71 -5.083 2.564 8.252 1.00 0.00 H ATOM 885 HB3 ALA A 71 -5.179 0.811 8.550 1.00 0.00 H ATOM 886 H ALA A 71 -3.702 3.384 6.132 1.00 0.00 H ATOM 887 N PRO A 72 -5.955 -0.053 5.810 1.00 0.00 N ATOM 888 CA PRO A 72 -7.149 -0.353 5.011 1.00 0.00 C ATOM 889 C PRO A 72 -8.365 0.471 5.391 1.00 0.00 C ATOM 890 O PRO A 72 -8.310 1.336 6.266 1.00 0.00 O ATOM 891 CB PRO A 72 -7.410 -1.835 5.277 1.00 0.00 C ATOM 892 CG PRO A 72 -6.097 -2.374 5.707 1.00 0.00 C ATOM 893 CD PRO A 72 -5.441 -1.263 6.482 1.00 0.00 C ATOM 894 HA PRO A 72 -6.977 -0.112 3.962 1.00 0.00 H ATOM 895 HD3 PRO A 72 -5.737 -1.287 7.531 1.00 0.00 H ATOM 896 HD2 PRO A 72 -4.355 -1.321 6.411 1.00 0.00 H ATOM 897 HG3 PRO A 72 -5.493 -2.643 4.840 1.00 0.00 H ATOM 898 HG2 PRO A 72 -6.234 -3.251 6.339 1.00 0.00 H ATOM 899 HB2 PRO A 72 -8.154 -1.960 6.064 1.00 0.00 H ATOM 900 HB3 PRO A 72 -7.753 -2.334 4.371 1.00 0.00 H ATOM 901 N MET A 73 -9.460 0.192 4.700 1.00 0.00 N ATOM 902 CA MET A 73 -10.714 0.889 4.912 1.00 0.00 C ATOM 903 C MET A 73 -11.891 -0.054 4.692 1.00 0.00 C ATOM 904 O MET A 73 -12.282 -0.315 3.554 1.00 0.00 O ATOM 905 CB MET A 73 -10.800 2.064 3.942 1.00 0.00 C ATOM 906 CG MET A 73 -11.662 3.211 4.441 1.00 0.00 C ATOM 907 SD MET A 73 -12.341 4.204 3.099 1.00 0.00 S ATOM 908 CE MET A 73 -13.661 3.138 2.525 1.00 0.00 C ATOM 909 HA MET A 73 -10.754 1.254 5.938 1.00 0.00 H ATOM 910 HB2 MET A 73 -9.792 2.441 3.769 1.00 0.00 H ATOM 911 HB3 MET A 73 -11.218 1.704 3.002 1.00 0.00 H ATOM 912 HG2 MET A 73 -11.054 3.854 5.078 1.00 0.00 H ATOM 913 HG3 MET A 73 -12.487 2.800 5.023 1.00 0.00 H ATOM 914 HE1 MET A 73 -13.241 2.187 2.196 1.00 0.00 H ATOM 915 HE2 MET A 73 -14.365 2.963 3.339 1.00 0.00 H ATOM 916 HE3 MET A 73 -14.177 3.617 1.693 1.00 0.00 H ATOM 917 H MET A 73 -9.419 -0.555 3.978 1.00 0.00 H ATOM 918 N MET A 74 -12.451 -0.569 5.782 1.00 0.00 N ATOM 919 CA MET A 74 -13.580 -1.487 5.689 1.00 0.00 C ATOM 920 C MET A 74 -14.864 -0.739 5.353 1.00 0.00 C ATOM 921 O MET A 74 -15.432 -0.046 6.196 1.00 0.00 O ATOM 922 CB MET A 74 -13.752 -2.259 6.997 1.00 0.00 C ATOM 923 CG MET A 74 -14.876 -3.280 6.946 1.00 0.00 C ATOM 924 SD MET A 74 -14.332 -4.941 7.386 1.00 0.00 S ATOM 925 CE MET A 74 -15.489 -5.930 6.442 1.00 0.00 C ATOM 926 HA MET A 74 -13.372 -2.194 4.886 1.00 0.00 H ATOM 927 HB2 MET A 74 -12.820 -2.780 7.217 1.00 0.00 H ATOM 928 HB3 MET A 74 -13.966 -1.547 7.794 1.00 0.00 H ATOM 929 HG2 MET A 74 -15.281 -3.302 5.934 1.00 0.00 H ATOM 930 HG3 MET A 74 -15.657 -2.973 7.642 1.00 0.00 H ATOM 931 HE1 MET A 74 -16.506 -5.703 6.763 1.00 0.00 H ATOM 932 HE2 MET A 74 -15.381 -5.700 5.382 1.00 0.00 H ATOM 933 HE3 MET A 74 -15.282 -6.987 6.609 1.00 0.00 H ATOM 934 H MET A 74 -12.077 -0.313 6.718 1.00 0.00 H ATOM 935 N ARG A 75 -15.315 -0.888 4.112 1.00 0.00 N ATOM 936 CA ARG A 75 -16.535 -0.230 3.657 1.00 0.00 C ATOM 937 C ARG A 75 -17.596 -1.255 3.268 1.00 0.00 C ATOM 938 O ARG A 75 -18.772 -1.058 3.641 1.00 0.00 O ATOM 939 CB ARG A 75 -16.233 0.685 2.469 1.00 0.00 C ATOM 940 CG ARG A 75 -15.299 0.062 1.445 1.00 0.00 C ATOM 941 CD ARG A 75 -15.357 0.800 0.117 1.00 0.00 C ATOM 942 NE ARG A 75 -16.660 0.664 -0.527 1.00 0.00 N ATOM 943 CZ ARG A 75 -17.416 1.697 -0.888 1.00 0.00 C ATOM 944 NH1 ARG A 75 -16.999 2.937 -0.669 1.00 0.00 N ATOM 945 NH2 ARG A 75 -18.589 1.490 -1.469 1.00 0.00 N ATOM 946 HA ARG A 75 -16.922 0.370 4.480 1.00 0.00 H ATOM 947 OXT ARG A 75 -17.243 -2.245 2.594 1.00 0.00 O ATOM 948 HB2 ARG A 75 -17.173 0.930 1.975 1.00 0.00 H ATOM 949 HB3 ARG A 75 -15.773 1.599 2.845 1.00 0.00 H ATOM 950 HG2 ARG A 75 -14.279 0.099 1.827 1.00 0.00 H ATOM 951 HG3 ARG A 75 -15.589 -0.977 1.286 1.00 0.00 H ATOM 952 HD2 ARG A 75 -14.592 0.394 -0.545 1.00 0.00 H ATOM 953 HD3 ARG A 75 -15.159 1.857 0.293 1.00 0.00 H ATOM 954 HE ARG A 75 -17.017 -0.295 -0.714 1.00 0.00 H ATOM 955 HH12 ARG A 75 -17.592 3.743 -0.952 1.00 0.00 H ATOM 956 HH11 ARG A 75 -16.079 3.103 -0.214 1.00 0.00 H ATOM 957 HH22 ARG A 75 -19.180 2.298 -1.751 1.00 0.00 H ATOM 958 HH21 ARG A 75 -18.919 0.519 -1.643 1.00 0.00 H ATOM 959 H ARG A 75 -14.785 -1.489 3.449 1.00 0.00 H TER 960 ARG A 75 HETATM 961 N ALA A 1 5.009 8.217 13.497 1.00 0.24 N HETATM 962 CA ALA A 1 5.637 8.109 12.156 1.00 0.06 C HETATM 963 C ALA A 1 5.880 6.649 11.783 1.00 0.23 C HETATM 964 O ALA A 1 6.820 6.024 12.275 1.00 -0.39 O HETATM 965 N ALA A 1 5.032 6.081 10.906 1.00 -0.25 N HETATM 966 CA ALA A 1 5.159 4.686 10.472 1.00 0.13 C HETATM 967 C ALA A 1 6.423 4.448 9.653 1.00 0.20 C HETATM 968 O ALA A 1 6.652 5.113 8.643 1.00 -0.39 O HETATM 969 N ALA A 1 7.239 3.496 10.094 1.00 -0.26 N HETATM 970 CA ALA A 1 8.478 3.171 9.398 1.00 0.15 C HETATM 971 C ALA A 1 8.363 1.839 8.676 1.00 0.21 C HETATM 972 O ALA A 1 8.077 0.808 9.285 1.00 -0.39 O HETATM 973 N ALA A 1 8.582 1.875 7.369 1.00 -0.26 N HETATM 974 CA ALA A 1 8.499 0.679 6.550 1.00 0.13 C HETATM 975 C ALA A 1 9.857 0.325 5.947 1.00 0.20 C HETATM 976 O ALA A 1 10.584 1.194 5.463 1.00 -0.39 O HETATM 977 N ALA A 1 10.186 -0.961 5.982 1.00 -0.26 N HETATM 978 CA ALA A 1 11.449 -1.449 5.440 1.00 0.14 C HETATM 979 C ALA A 1 11.211 -2.238 4.157 1.00 0.21 C HETATM 980 O ALA A 1 10.427 -3.186 4.137 1.00 -0.39 O HETATM 981 N ALA A 1 11.886 -1.837 3.086 1.00 -0.26 N HETATM 982 CA ALA A 1 11.743 -2.503 1.795 1.00 0.13 C HETATM 983 C ALA A 1 12.460 -3.850 1.784 1.00 0.20 C HETATM 984 O ALA A 1 12.372 -4.602 0.813 1.00 -0.39 O HETATM 985 N ALA A 1 13.176 -4.146 2.864 1.00 -0.26 N HETATM 986 CA ALA A 1 13.914 -5.400 2.973 1.00 0.15 C HETATM 987 C ALA A 1 12.982 -6.575 3.264 1.00 0.21 C HETATM 988 O ALA A 1 13.436 -7.706 3.439 1.00 -0.39 O HETATM 989 N ALA A 1 11.681 -6.304 3.317 1.00 -0.26 N HETATM 990 CA ALA A 1 10.696 -7.346 3.589 1.00 0.16 C HETATM 991 C ALA A 1 9.571 -7.334 2.554 1.00 0.21 C HETATM 992 O ALA A 1 8.451 -7.765 2.833 1.00 -0.39 O HETATM 993 N ALA A 1 9.879 -6.842 1.357 1.00 -0.26 N HETATM 994 CA ALA A 1 8.901 -6.775 0.274 1.00 0.13 C HETATM 995 C ALA A 1 8.320 -8.159 -0.024 1.00 0.21 C HETATM 996 O ALA A 1 8.915 -9.174 0.339 1.00 -0.39 O HETATM 997 N ALA A 1 7.143 -8.221 -0.687 1.00 -0.25 N HETATM 998 CA ALA A 1 6.493 -9.492 -1.025 1.00 0.13 C HETATM 999 C ALA A 1 7.461 -10.503 -1.627 1.00 0.20 C HETATM 1000 O ALA A 1 7.782 -10.443 -2.814 1.00 -0.39 O HETATM 1001 N ALA A 1 7.922 -11.431 -0.797 1.00 -0.27 N HETATM 1002 CA ALA A 1 8.853 -12.459 -1.240 1.00 0.09 C HETATM 1003 C ALA A 1 8.515 -13.809 -0.617 1.00 0.06 C HETATM 1004 O ALA A 1 7.600 -13.854 0.232 1.00 -0.57 O HETATM 1005 OXT ALA A 1 9.168 -14.809 -0.981 1.00 -0.57 O HETATM 1006 CB ALA A 1 10.281 -12.061 -0.900 1.00 -0.03 C HETATM 1007 H82 ALA A 1 10.972 -12.847 -1.240 1.00 0.03 H HETATM 1008 H83 ALA A 1 10.377 -11.935 0.189 1.00 0.03 H HETATM 1009 H84 ALA A 1 10.527 -11.114 -1.402 1.00 0.03 H HETATM 1010 H81 ALA A 1 8.769 -12.553 -2.333 1.00 0.07 H HETATM 1011 H80 ALA A 1 7.622 -11.424 0.157 1.00 0.19 H HETATM 1012 CB ALA A 1 5.443 -9.085 -2.055 1.00 -0.01 C HETATM 1013 CG ALA A 1 5.091 -7.685 -1.692 1.00 -0.03 C HETATM 1014 CD ALA A 1 6.354 -7.063 -1.157 1.00 0.04 C HETATM 1015 H78 ALA A 1 6.889 -6.519 -1.949 1.00 0.05 H HETATM 1016 H79 ALA A 1 6.132 -6.377 -0.327 1.00 0.05 H HETATM 1017 H76 ALA A 1 4.305 -7.676 -0.922 1.00 0.03 H HETATM 1018 H77 ALA A 1 4.742 -7.137 -2.579 1.00 0.03 H HETATM 1019 H74 ALA A 1 4.560 -9.738 -1.990 1.00 0.03 H HETATM 1020 H75 ALA A 1 5.858 -9.130 -3.073 1.00 0.03 H HETATM 1021 H73 ALA A 1 6.021 -9.932 -0.134 1.00 0.08 H HETATM 1022 CB ALA A 1 9.555 -6.204 -0.986 1.00 -0.01 C HETATM 1023 CG ALA A 1 9.242 -4.735 -1.224 1.00 -0.04 C HETATM 1024 CD ALA A 1 10.497 -3.941 -1.553 1.00 -0.01 C HETATM 1025 CE ALA A 1 11.007 -4.255 -2.951 1.00 -0.04 C HETATM 1026 NZ ALA A 1 12.380 -3.723 -3.174 1.00 0.22 N HETATM 1027 H70 ALA A 1 12.681 -3.951 -4.109 1.00 0.20 H HETATM 1028 H71 ALA A 1 13.013 -4.136 -2.507 1.00 0.20 H HETATM 1029 H72 ALA A 1 12.376 -2.722 -3.057 1.00 0.20 H HETATM 1030 H68 ALA A 1 10.327 -3.803 -3.688 1.00 0.08 H HETATM 1031 H69 ALA A 1 11.022 -5.346 -3.087 1.00 0.08 H HETATM 1032 H66 ALA A 1 11.280 -4.192 -0.823 1.00 0.03 H HETATM 1033 H67 ALA A 1 10.267 -2.867 -1.490 1.00 0.03 H HETATM 1034 H64 ALA A 1 8.783 -4.316 -0.317 1.00 0.03 H HETATM 1035 H65 ALA A 1 8.537 -4.652 -2.064 1.00 0.03 H HETATM 1036 H62 ALA A 1 9.200 -6.780 -1.853 1.00 0.03 H HETATM 1037 H63 ALA A 1 10.645 -6.316 -0.893 1.00 0.03 H HETATM 1038 H61 ALA A 1 8.082 -6.109 0.582 1.00 0.08 H HETATM 1039 H60 ALA A 1 10.807 -6.508 1.194 1.00 0.19 H HETATM 1040 CB ALA A 1 10.098 -7.195 5.002 1.00 0.09 C HETATM 1041 OG1 ALA A 1 9.205 -8.282 5.278 1.00 -0.39 O HETATM 1042 H56 ALA A 1 8.502 -8.282 4.640 1.00 0.21 H HETATM 1043 CG2 ALA A 1 9.357 -5.875 5.140 1.00 -0.03 C HETATM 1044 H57 ALA A 1 8.941 -5.792 6.155 1.00 0.03 H HETATM 1045 H58 ALA A 1 8.540 -5.834 4.404 1.00 0.03 H HETATM 1046 H59 ALA A 1 10.054 -5.043 4.960 1.00 0.03 H HETATM 1047 H55 ALA A 1 10.919 -7.216 5.734 1.00 0.06 H HETATM 1048 H54 ALA A 1 11.207 -8.319 3.532 1.00 0.08 H HETATM 1049 H53 ALA A 1 11.371 -5.365 3.167 1.00 0.19 H HETATM 1050 CB ALA A 1 14.976 -5.295 4.068 1.00 0.08 C HETATM 1051 OG ALA A 1 14.390 -4.974 5.318 1.00 -0.39 O HETATM 1052 H52 ALA A 1 15.070 -4.915 5.979 1.00 0.21 H HETATM 1053 H50 ALA A 1 15.696 -4.509 3.796 1.00 0.06 H HETATM 1054 H51 ALA A 1 15.500 -6.258 4.154 1.00 0.06 H HETATM 1055 H49 ALA A 1 14.418 -5.588 2.013 1.00 0.08 H HETATM 1056 H48 ALA A 1 13.210 -3.493 3.621 1.00 0.19 H HETATM 1057 CB ALA A 1 12.288 -1.612 0.677 1.00 -0.01 C HETATM 1058 CG ALA A 1 11.874 -0.154 0.805 1.00 -0.02 C HETATM 1059 CD ALA A 1 11.933 0.563 -0.535 1.00 0.06 C HETATM 1060 NE ALA A 1 13.116 0.191 -1.306 1.00 -0.27 N HETATM 1061 CZ ALA A 1 14.351 0.577 -0.999 1.00 0.29 C HETATM 1062 NH1 ALA A 1 14.567 1.344 0.063 1.00 -0.28 N HETATM 1063 H44 ALA A 1 15.525 1.641 0.298 1.00 0.26 H HETATM 1064 H45 ALA A 1 13.777 1.642 0.652 1.00 0.26 H HETATM 1065 NH2 ALA A 1 15.373 0.197 -1.752 1.00 -0.28 N HETATM 1066 H46 ALA A 1 15.212 -0.398 -2.577 1.00 0.26 H HETATM 1067 H47 ALA A 1 16.329 0.497 -1.512 1.00 0.26 H HETATM 1068 H43 ALA A 1 12.986 -0.405 -2.136 1.00 0.26 H HETATM 1069 H41 ALA A 1 11.953 1.648 -0.356 1.00 0.07 H HETATM 1070 H42 ALA A 1 11.035 0.304 -1.116 1.00 0.07 H HETATM 1071 H39 ALA A 1 12.552 0.349 1.510 1.00 0.03 H HETATM 1072 H40 ALA A 1 10.845 -0.107 1.190 1.00 0.03 H HETATM 1073 H37 ALA A 1 11.918 -1.996 -0.285 1.00 0.03 H HETATM 1074 H38 ALA A 1 13.387 -1.665 0.695 1.00 0.03 H HETATM 1075 H36 ALA A 1 10.672 -2.679 1.613 1.00 0.08 H HETATM 1076 H35 ALA A 1 12.508 -1.058 3.166 1.00 0.19 H HETATM 1077 CB ALA A 1 12.167 -2.325 6.469 1.00 0.04 C HETATM 1078 CG ALA A 1 11.679 -2.077 7.883 1.00 0.04 C HETATM 1079 OD1 ALA A 1 11.737 -0.914 8.336 1.00 -0.57 O HETATM 1080 OD2 ALA A 1 11.239 -3.045 8.537 1.00 -0.57 O HETATM 1081 H33 ALA A 1 13.245 -2.110 6.425 1.00 0.05 H HETATM 1082 H34 ALA A 1 11.993 -3.381 6.216 1.00 0.05 H HETATM 1083 H32 ALA A 1 12.088 -0.584 5.207 1.00 0.08 H HETATM 1084 H31 ALA A 1 9.549 -1.614 6.392 1.00 0.19 H HETATM 1085 CB ALA A 1 7.439 0.851 5.435 1.00 -0.00 C HETATM 1086 CG1 ALA A 1 6.262 -0.094 5.689 1.00 -0.05 C HETATM 1087 CD1 ALA A 1 6.541 -1.542 5.338 1.00 -0.06 C HETATM 1088 H28 ALA A 1 5.649 -2.149 5.550 1.00 0.02 H HETATM 1089 H29 ALA A 1 7.385 -1.909 5.940 1.00 0.02 H HETATM 1090 H30 ALA A 1 6.792 -1.619 4.270 1.00 0.02 H HETATM 1091 H23 ALA A 1 5.408 0.249 5.086 1.00 0.03 H HETATM 1092 H24 ALA A 1 6.002 -0.042 6.756 1.00 0.03 H HETATM 1093 CG2 ALA A 1 8.035 0.627 4.049 1.00 -0.06 C HETATM 1094 H25 ALA A 1 8.877 1.319 3.896 1.00 0.02 H HETATM 1095 H26 ALA A 1 7.266 0.811 3.285 1.00 0.02 H HETATM 1096 H27 ALA A 1 8.393 -0.410 3.967 1.00 0.02 H HETATM 1097 H22 ALA A 1 7.065 1.885 5.477 1.00 0.03 H HETATM 1098 H21 ALA A 1 8.185 -0.154 7.196 1.00 0.08 H HETATM 1099 H20 ALA A 1 8.810 2.747 6.936 1.00 0.19 H HETATM 1100 CB ALA A 1 9.649 3.137 10.379 1.00 0.08 C HETATM 1101 OG ALA A 1 10.569 4.180 10.111 1.00 -0.39 O HETATM 1102 H19 ALA A 1 11.286 4.136 10.733 1.00 0.21 H HETATM 1103 H17 ALA A 1 10.166 2.170 10.288 1.00 0.06 H HETATM 1104 H18 ALA A 1 9.264 3.252 11.403 1.00 0.06 H HETATM 1105 H16 ALA A 1 8.671 3.955 8.651 1.00 0.08 H HETATM 1106 H15 ALA A 1 6.997 2.991 10.923 1.00 0.19 H HETATM 1107 CB ALA A 1 3.914 4.454 9.604 1.00 -0.01 C HETATM 1108 CG ALA A 1 2.999 5.593 9.904 1.00 -0.03 C HETATM 1109 CD ALA A 1 3.885 6.746 10.270 1.00 0.04 C HETATM 1110 H13 ALA A 1 4.197 7.306 9.376 1.00 0.05 H HETATM 1111 H14 ALA A 1 3.381 7.426 10.972 1.00 0.05 H HETATM 1112 H11 ALA A 1 2.335 5.339 10.743 1.00 0.03 H HETATM 1113 H12 ALA A 1 2.394 5.841 9.020 1.00 0.03 H HETATM 1114 H9 ALA A 1 3.436 3.498 9.865 1.00 0.03 H HETATM 1115 H10 ALA A 1 4.184 4.449 8.538 1.00 0.03 H HETATM 1116 H8 ALA A 1 5.160 4.013 11.342 1.00 0.08 H HETATM 1117 CB ALA A 1 6.943 8.886 12.125 1.00 -0.00 C HETATM 1118 H5 ALA A 1 7.398 8.798 11.127 1.00 0.03 H HETATM 1119 H6 ALA A 1 7.631 8.477 12.879 1.00 0.03 H HETATM 1120 H7 ALA A 1 6.745 9.945 12.346 1.00 0.03 H HETATM 1121 H4 ALA A 1 4.952 8.547 11.415 1.00 0.11 H HETATM 1122 H1 ALA A 1 4.859 9.188 13.720 1.00 0.20 H HETATM 1123 H2 ALA A 1 5.617 7.804 14.187 1.00 0.20 H HETATM 1124 H3 ALA A 1 4.125 7.732 13.494 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 961 962 1122 1123 1124 CONECT 962 961 963 1117 1121 CONECT 963 962 964 965 CONECT 964 963 CONECT 965 963 966 1109 CONECT 966 965 967 1107 1116 CONECT 967 966 968 969 CONECT 968 967 CONECT 969 967 970 1106 CONECT 970 969 971 1100 1105 CONECT 971 970 972 973 CONECT 972 971 CONECT 973 971 974 1099 CONECT 974 973 975 1085 1098 CONECT 975 974 976 977 CONECT 976 975 CONECT 977 975 978 1084 CONECT 978 977 979 1077 1083 CONECT 979 978 980 981 CONECT 980 979 CONECT 981 979 982 1076 CONECT 982 981 983 1057 1075 CONECT 983 982 984 985 CONECT 984 983 CONECT 985 983 986 1056 CONECT 986 985 987 1050 1055 CONECT 987 986 988 989 CONECT 988 987 CONECT 989 987 990 1049 CONECT 990 989 991 1040 1048 CONECT 991 990 992 993 CONECT 992 991 CONECT 993 991 994 1039 CONECT 994 993 995 1022 1038 CONECT 995 994 996 997 CONECT 996 995 CONECT 997 995 998 1014 CONECT 998 997 999 1012 1021 CONECT 999 998 1000 1001 CONECT 1000 999 CONECT 1001 999 1002 1011 CONECT 1002 1001 1003 1006 1010 CONECT 1003 1002 1004 1005 CONECT 1004 1003 CONECT 1005 1003 CONECT 1006 1002 1007 1008 1009 CONECT 1007 1006 CONECT 1008 1006 CONECT 1009 1006 CONECT 1010 1002 CONECT 1011 1001 CONECT 1012 998 1013 1019 1020 CONECT 1013 1012 1014 1017 1018 CONECT 1014 997 1013 1015 1016 CONECT 1015 1014 CONECT 1016 1014 CONECT 1017 1013 CONECT 1018 1013 CONECT 1019 1012 CONECT 1020 1012 CONECT 1021 998 CONECT 1022 994 1023 1036 1037 CONECT 1023 1022 1024 1034 1035 CONECT 1024 1023 1025 1032 1033 CONECT 1025 1024 1026 1030 1031 CONECT 1026 1025 1027 1028 1029 CONECT 1027 1026 CONECT 1028 1026 CONECT 1029 1026 CONECT 1030 1025 CONECT 1031 1025 CONECT 1032 1024 CONECT 1033 1024 CONECT 1034 1023 CONECT 1035 1023 CONECT 1036 1022 CONECT 1037 1022 CONECT 1038 994 CONECT 1039 993 CONECT 1040 990 1041 1043 1047 CONECT 1041 1040 1042 CONECT 1042 1041 CONECT 1043 1040 1044 1045 1046 CONECT 1044 1043 CONECT 1045 1043 CONECT 1046 1043 CONECT 1047 1040 CONECT 1048 990 CONECT 1049 989 CONECT 1050 986 1051 1053 1054 CONECT 1051 1050 1052 CONECT 1052 1051 CONECT 1053 1050 CONECT 1054 1050 CONECT 1055 986 CONECT 1056 985 CONECT 1057 982 1058 1073 1074 CONECT 1058 1057 1059 1071 1072 CONECT 1059 1058 1060 1069 1070 CONECT 1060 1059 1061 1068 CONECT 1061 1060 1062 1065 CONECT 1062 1061 1063 1064 CONECT 1063 1062 CONECT 1064 1062 CONECT 1065 1061 1066 1067 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1060 CONECT 1069 1059 CONECT 1070 1059 CONECT 1071 1058 CONECT 1072 1058 CONECT 1073 1057 CONECT 1074 1057 CONECT 1075 982 CONECT 1076 981 CONECT 1077 978 1078 1081 1082 CONECT 1078 1077 1079 1080 CONECT 1079 1078 CONECT 1080 1078 CONECT 1081 1077 CONECT 1082 1077 CONECT 1083 978 CONECT 1084 977 CONECT 1085 974 1086 1093 1097 CONECT 1086 1085 1087 1091 1092 CONECT 1087 1086 1088 1089 1090 CONECT 1088 1087 CONECT 1089 1087 CONECT 1090 1087 CONECT 1091 1086 CONECT 1092 1086 CONECT 1093 1085 1094 1095 1096 CONECT 1094 1093 CONECT 1095 1093 CONECT 1096 1093 CONECT 1097 1085 CONECT 1098 974 CONECT 1099 973 CONECT 1100 970 1101 1103 1104 CONECT 1101 1100 1102 CONECT 1102 1101 CONECT 1103 1100 CONECT 1104 1100 CONECT 1105 970 CONECT 1106 969 CONECT 1107 966 1108 1114 1115 CONECT 1108 1107 1109 1112 1113 CONECT 1109 965 1108 1110 1111 CONECT 1110 1109 CONECT 1111 1109 CONECT 1112 1108 CONECT 1113 1108 CONECT 1114 1107 CONECT 1115 1107 CONECT 1116 966 CONECT 1117 962 1118 1119 1120 CONECT 1118 1117 CONECT 1119 1117 CONECT 1120 1117 CONECT 1121 962 CONECT 1122 961 CONECT 1123 961 CONECT 1124 961 MASTER 0 0 0 0 0 0 0 0 1123 1 168 5 END
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Related entries of code: 1h3h
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
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Protein Sequence Similarity
1oeb
RCSB PDB
PDBbind
13aa, >1OEB_2|Chains... *
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1avp
RCSB PDB
PDBbind
11-mer
1bbz
RCSB PDB
PDBbind
11-mer
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RCSB PDB
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1cyn
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PDBbind
11-mer
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PDBbind
11-mer
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PDBbind
11-mer
1d8e
RCSB PDB
PDBbind
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1ddm
RCSB PDB
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1ff1
RCSB PDB
PDBbind
11-mer
1h25
RCSB PDB
PDBbind
11-mer
1h26
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
1h28
RCSB PDB
PDBbind
11-mer
1h6e
RCSB PDB
PDBbind
11-mer
1iq1
RCSB PDB
PDBbind
11-mer
1irs
RCSB PDB
PDBbind
11-mer
1jm4
RCSB PDB
PDBbind
11-mer
1l2z
RCSB PDB
PDBbind
11-mer
1lcj
RCSB PDB
PDBbind
11-mer
1mik
RCSB PDB
PDBbind
11-mer
1om2
RCSB PDB
PDBbind
11-mer
1ox9
RCSB PDB
PDBbind
11-mer
1qng
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
1sps
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
1uj0
RCSB PDB
PDBbind
11-mer
1ukh
RCSB PDB
PDBbind
11-mer
1xn2
RCSB PDB
PDBbind
11-mer
1zh7
RCSB PDB
PDBbind
11-mer
1zub
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2aoi
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2cia
RCSB PDB
PDBbind
11-mer
2cv3
RCSB PDB
PDBbind
11-mer
2eh8
RCSB PDB
PDBbind
11-mer
2ez5
RCSB PDB
PDBbind
11-mer
2h2g
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2h9m
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2h9p
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2jkt
RCSB PDB
PDBbind
11-mer
2kpl
RCSB PDB
PDBbind
11-mer
2ks9
RCSB PDB
PDBbind
11-mer
2ksa
RCSB PDB
PDBbind
11-mer
2ksb
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2m0o
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2qhr
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
2r05
RCSB PDB
PDBbind
11-mer
2w9r
RCSB PDB
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11-mer
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RCSB PDB
PDBbind
11-mer
2x2c
RCSB PDB
PDBbind
11-mer
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RCSB PDB
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
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RCSB PDB
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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11-mer
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RCSB PDB
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RCSB PDB
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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3m56
RCSB PDB
PDBbind
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
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PDBbind
11-mer
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
4ds1
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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PDBbind
11-mer
4g69
RCSB PDB
PDBbind
11-mer
4ht6
RCSB PDB
PDBbind
11-mer
4htp
RCSB PDB
PDBbind
11-mer
4hyb
RCSB PDB
PDBbind
11-mer
4j7i
RCSB PDB
PDBbind
11-mer
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RCSB PDB
PDBbind
11-mer
4jjm
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
11-mer
4n7g
RCSB PDB
PDBbind
11-mer
4n7y
RCSB PDB
PDBbind
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4o3t
RCSB PDB
PDBbind
11-mer
4o62
RCSB PDB
PDBbind
11-mer
4pl6
RCSB PDB
PDBbind
11-mer
4pli
RCSB PDB
PDBbind
11-mer
4pr5
RCSB PDB
PDBbind
11-mer
4pra
RCSB PDB
PDBbind
11-mer
4prb
RCSB PDB
PDBbind
11-mer
4prd
RCSB PDB
PDBbind
11-mer
4pre
RCSB PDB
PDBbind
11-mer
4prh
RCSB PDB
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11-mer
4pri
RCSB PDB
PDBbind
11-mer
4prn
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PDBbind
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4prp
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PDBbind
11-mer
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11-mer
4qc1
RCSB PDB
PDBbind
11-mer
4qyo
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PDBbind
11-mer
4tk1
RCSB PDB
PDBbind
11-mer
4tk2
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11-mer
4tk3
RCSB PDB
PDBbind
11-mer
4tk4
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PDBbind
11-mer
4tmp
RCSB PDB
PDBbind
11-mer
4u68
RCSB PDB
PDBbind
11-mer
4u91
RCSB PDB
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4w5a
RCSB PDB
PDBbind
11-mer
4wph
RCSB PDB
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11-mer
4x6s
RCSB PDB
PDBbind
11-mer
4xc2
RCSB PDB
PDBbind
11-mer
4yje
RCSB PDB
PDBbind
11-mer
4yk6
RCSB PDB
PDBbind
11-mer
4yv9
RCSB PDB
PDBbind
11-mer
4yy6
RCSB PDB
PDBbind
11-mer
4yyi
RCSB PDB
PDBbind
11-mer
4yym
RCSB PDB
PDBbind
11-mer
4yyn
RCSB PDB
PDBbind
11-mer
5a0e
RCSB PDB
PDBbind
11-mer
5agu
RCSB PDB
PDBbind
11-mer
5agv
RCSB PDB
PDBbind
11-mer
5ah2
RCSB PDB
PDBbind
11-mer
5awt
RCSB PDB
PDBbind
11-mer
5awu
RCSB PDB
PDBbind
11-mer
5b6c
RCSB PDB
PDBbind
11-mer
5c6v
RCSB PDB
PDBbind
11-mer
5c7e
RCSB PDB
PDBbind
11-mer
5c7f
RCSB PDB
PDBbind
11-mer
5csz
RCSB PDB
PDBbind
11-mer
5dah
RCSB PDB
PDBbind
11-mer
5ewz
RCSB PDB
PDBbind
11-mer
5ez0
RCSB PDB
PDBbind
11-mer
5hpm
RCSB PDB
PDBbind
11-mer
5ick
RCSB PDB
PDBbind
11-mer
5id0
RCSB PDB
PDBbind
11-mer
5igq
RCSB PDB
PDBbind
11-mer
5jin
RCSB PDB
PDBbind
11-mer
5jiy
RCSB PDB
PDBbind
11-mer
5jm4
RCSB PDB
PDBbind
11-mer
5kez
RCSB PDB
PDBbind
11-mer
5l3f
RCSB PDB
PDBbind
11-mer
5l3g
RCSB PDB
PDBbind
11-mer
5lgq
RCSB PDB
PDBbind
11-mer
5mlw
RCSB PDB
PDBbind
11-mer
5nne
RCSB PDB
PDBbind
11-mer
5svx
RCSB PDB
PDBbind
11-mer
5svy
RCSB PDB
PDBbind
11-mer
5tdr
RCSB PDB
PDBbind
11-mer
5tdw
RCSB PDB
PDBbind
11-mer
5tq1
RCSB PDB
PDBbind
11-mer
5tqs
RCSB PDB
PDBbind
11-mer
5vlk
RCSB PDB
PDBbind
11-mer
5xhz
RCSB PDB
PDBbind
11-mer
5ygd
RCSB PDB
PDBbind
11-mer
6au5
RCSB PDB
PDBbind
11-mer
6axj
RCSB PDB
PDBbind
11-mer
6axp
RCSB PDB
PDBbind
11-mer
6ayn
RCSB PDB
PDBbind
11-mer
6azk
RCSB PDB
PDBbind
11-mer
6azl
RCSB PDB
PDBbind
11-mer
6ct7
RCSB PDB
PDBbind
11-mer
6g0q
RCSB PDB
PDBbind
11-mer
6qzr
RCSB PDB
PDBbind
11-mer
6qtw
RCSB PDB
PDBbind
11-mer
6qs1
RCSB PDB
PDBbind
11-mer
6om2
RCSB PDB
PDBbind
11-mer
6i5n
RCSB PDB
PDBbind
11-mer
6i5j
RCSB PDB
PDBbind
11-mer
6i4x
RCSB PDB
PDBbind
11-mer
6hks
RCSB PDB
PDBbind
11-mer
6gy5
RCSB PDB
PDBbind
11-mer
6g8q
RCSB PDB
PDBbind
11-mer
6g8p
RCSB PDB
PDBbind
11-mer
6g8l
RCSB PDB
PDBbind
11-mer
6g8k
RCSB PDB
PDBbind
11-mer
6g8j
RCSB PDB
PDBbind
11-mer
6g8i
RCSB PDB
PDBbind
11-mer
6g6x
RCSB PDB
PDBbind
11-mer
Entry Information
PDB ID
1h3h
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
mouse Gads T cell adaptor C-terminal SH3 domain
Ligand Name
11-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=220nM
Release Year
2003
Protein/NA Sequence
Check fasta file
Primary Reference
(2003) Mol.Cell Vol. 11: pp. 471
Ligand Properties
Formula
C
4
8
H
8
6
N
1
5
O
1
7
Molecular Weight
1145.290
Exact Mass
1144.630
No. of atoms
166
No. of bonds
167
Polar Surface Area
530
LOGP Value
-6.47 (
Computed with XLOGP3
)
-6.58 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 13
No. of Hydrogen Bond Acceptors: 17
No. of Rotatable Bonds: 45
No. of Nitrogen and Oxygen Atoms: 32
No. of Rings: 2
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CO)CC(=O)O)CCC[NH+]=C(N)N)CO
InChI String
InChI=1S/C48H83N15O17/c1-6-23(2)35(60-39(71)31(22-65)59-42(74)33-15-10-18-62(33)45(77)24(3)50)43(75)57-29(20-34(67)68)38(70)55-27(13-9-17-53-48(51)52)37(69)58-30(21-64)40(72)61-36(26(5)66)44(76)56-28(12-7-8-16-49)46(78)63-19-11-14-32(63)41(73)54-25(4)47(79)80/h23-33,35-36,64-66H,6-22,49-50H2,1-5H3,(H,54,73)(H,55,70)(H,56,76)(H,57,75)(H,58,69)(H,59,74)(H,60,71)(H,61,72)(H,67,68)(H,79,80)(H4,51,52,53)/p+3/t23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,35-,36-/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):
Q13094
O89100
Entrez Gene ID
NCBI Entrez Gene ID:
3937
17444
ASD
Information of known allosteric effects of PDB entries
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