Browse entries in the PDBbind-CN Database
HEADER 6HAH_COMPLEX COMPND 6HAH_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 55 ALA LYS TYR THR GLY LYS CYS THR LYS SER LYS ASN GLU SEQRES 2 A 55 CYS LYS TYR LYS ASN ASP ALA GLY LYS ASP THR PHE ILE SEQRES 3 A 55 LYS CYS PRO LYS PHE ASP ASN LYS LYS CYS THR LYS ASP SEQRES 4 A 55 ASN ASN LYS CYS THR VAL ASP THR TYR ASN ASN ALA VAL SEQRES 5 A 55 ASP CYS ASP HET NA A 1 1 HET FWQ A 112 102 SSBOND 1 CYS A 7 CYS A 36 SSBOND 2 CYS A 14 CYS A 43 SSBOND 3 CYS A 28 CYS A 54 ATOM 1 N ALA A 1 21.137 1.762 48.186 1.00 46.28 N ATOM 2 CA ALA A 1 20.505 3.056 48.444 1.00 41.57 C ATOM 3 C ALA A 1 19.382 3.306 47.429 1.00 39.34 C ATOM 4 O ALA A 1 19.630 3.798 46.330 1.00 37.62 O ATOM 5 CB ALA A 1 21.551 4.163 48.391 1.00 42.64 C ATOM 6 HN3 ALA A 1 21.537 1.758 47.226 1.00 0.00 H ATOM 7 HN2 ALA A 1 20.426 1.008 48.270 1.00 0.00 H ATOM 8 HN1 ALA A 1 21.896 1.604 48.879 1.00 0.00 H ATOM 9 N LYS A 2 18.162 2.886 47.787 1.00 31.20 N ATOM 10 CA LYS A 2 17.028 2.818 46.874 1.00 29.65 C ATOM 11 C LYS A 2 15.962 3.847 47.217 1.00 28.78 C ATOM 12 O LYS A 2 15.640 4.044 48.386 1.00 32.56 O ATOM 13 CB LYS A 2 16.411 1.416 46.918 1.00 32.17 C ATOM 14 CG LYS A 2 17.380 0.315 46.499 1.00 33.95 C ATOM 15 CD LYS A 2 17.067 -1.010 47.176 1.00 44.26 C ATOM 16 CE LYS A 2 18.223 -1.973 47.094 1.00 50.69 C ATOM 17 NZ LYS A 2 18.552 -2.329 45.688 1.00 59.37 N ATOM 18 HZ1 LYS A 2 17.725 -2.774 45.242 1.00 0.00 H ATOM 19 HZ2 LYS A 2 18.808 -1.468 45.164 1.00 0.00 H ATOM 20 HZ3 LYS A 2 19.352 -2.993 45.678 1.00 0.00 H ATOM 21 H LYS A 2 18.015 2.591 48.774 1.00 0.00 H ATOM 22 N TYR A 3 15.380 4.463 46.196 1.00 16.44 N ATOM 23 CA TYR A 3 14.332 5.435 46.410 1.00 15.40 C ATOM 24 C TYR A 3 13.173 5.074 45.496 1.00 11.36 C ATOM 25 O TYR A 3 13.355 4.538 44.380 1.00 12.78 O ATOM 26 CB TYR A 3 14.810 6.865 46.076 1.00 16.17 C ATOM 27 CG TYR A 3 15.908 7.414 46.965 1.00 19.01 C ATOM 28 CD1 TYR A 3 15.617 7.949 48.214 1.00 20.89 C ATOM 29 CD2 TYR A 3 17.218 7.500 46.513 1.00 21.22 C ATOM 30 CE1 TYR A 3 16.623 8.440 49.041 1.00 23.03 C ATOM 31 CE2 TYR A 3 18.232 7.986 47.332 1.00 24.16 C ATOM 32 CZ TYR A 3 17.918 8.515 48.570 1.00 30.77 C ATOM 33 OH TYR A 3 18.872 9.167 49.312 1.00 31.13 O ATOM 34 HH TYR A 3 18.472 9.477 50.163 1.00 0.00 H ATOM 35 H TYR A 3 15.683 4.243 45.226 1.00 0.00 H ATOM 36 N THR A 4 11.978 5.408 45.952 1.00 11.37 N ATOM 37 CA THR A 4 10.800 5.406 45.112 1.00 9.56 C ATOM 38 C THR A 4 10.459 6.854 44.843 1.00 12.96 C ATOM 39 O THR A 4 10.511 7.704 45.735 1.00 14.02 O ATOM 40 CB THR A 4 9.634 4.722 45.836 1.00 15.01 C ATOM 41 OG1 THR A 4 10.017 3.378 46.118 1.00 17.43 O ATOM 42 CG2 THR A 4 8.336 4.736 45.018 1.00 14.38 C ATOM 43 HG1 THR A 4 10.823 3.379 46.693 1.00 0.00 H ATOM 44 H THR A 4 11.881 5.682 46.951 1.00 0.00 H ATOM 45 N GLY A 5 10.080 7.135 43.618 1.00 8.43 N ATOM 46 CA GLY A 5 9.619 8.453 43.240 1.00 8.75 C ATOM 47 C GLY A 5 8.369 8.352 42.398 1.00 8.07 C ATOM 48 O GLY A 5 7.727 7.286 42.300 1.00 10.14 O ATOM 49 H GLY A 5 10.112 6.387 42.897 1.00 0.00 H ATOM 50 N LYS A 6 8.013 9.485 41.775 1.00 9.29 N ATOM 51 CA LYS A 6 6.938 9.565 40.798 1.00 9.83 C ATOM 52 C LYS A 6 7.478 10.147 39.491 1.00 10.41 C ATOM 53 O LYS A 6 8.304 11.062 39.529 1.00 10.07 O ATOM 54 CB LYS A 6 5.784 10.451 41.334 1.00 13.35 C ATOM 55 CG LYS A 6 5.314 10.022 42.724 1.00 22.02 C ATOM 56 CD LYS A 6 4.423 8.789 42.669 1.00 30.58 C ATOM 57 CE LYS A 6 2.972 9.147 42.876 1.00 44.63 C ATOM 58 NZ LYS A 6 2.584 9.088 44.308 1.00 55.32 N ATOM 59 HZ1 LYS A 6 2.736 8.124 44.668 1.00 0.00 H ATOM 60 HZ2 LYS A 6 3.165 9.758 44.851 1.00 0.00 H ATOM 61 HZ3 LYS A 6 1.580 9.341 44.405 1.00 0.00 H ATOM 62 H LYS A 6 8.535 10.355 42.003 1.00 0.00 H ATOM 63 N CYS A 7 7.043 9.616 38.341 1.00 10.27 N ATOM 64 CA CYS A 7 7.570 10.070 37.059 1.00 10.03 C ATOM 65 C CYS A 7 6.597 10.939 36.283 1.00 11.96 C ATOM 66 O CYS A 7 5.386 10.898 36.517 1.00 15.31 O ATOM 67 CB CYS A 7 8.067 8.893 36.211 1.00 9.72 C ATOM 68 SG CYS A 7 6.778 7.751 35.615 1.00 15.42 S ATOM 69 H CYS A 7 6.319 8.869 38.362 1.00 0.00 H ATOM 70 N THR A 8 7.124 11.721 35.348 1.00 14.14 N ATOM 71 CA THR A 8 6.254 12.496 34.458 1.00 16.37 C ATOM 72 C THR A 8 6.449 11.997 33.041 1.00 19.71 C ATOM 73 O THR A 8 7.575 11.726 32.650 1.00 17.94 O ATOM 74 CB THR A 8 6.557 13.998 34.541 1.00 24.74 C ATOM 75 OG1 THR A 8 7.883 14.218 34.075 1.00 23.92 O ATOM 76 CG2 THR A 8 6.403 14.545 35.934 1.00 30.89 C ATOM 77 HG1 THR A 8 7.958 13.909 33.137 1.00 0.00 H ATOM 78 H THR A 8 8.157 11.784 35.247 1.00 0.00 H ATOM 79 N LYS A 9 5.364 11.900 32.262 1.00 19.61 N ATOM 80 CA LYS A 9 5.416 11.293 30.934 1.00 21.57 C ATOM 81 C LYS A 9 6.095 12.241 29.924 1.00 24.57 C ATOM 82 O LYS A 9 6.962 11.793 29.178 1.00 26.92 O ATOM 83 CB LYS A 9 3.999 10.927 30.451 1.00 29.48 C ATOM 84 CG LYS A 9 3.994 10.285 29.073 1.00 33.90 C ATOM 85 CD LYS A 9 2.718 9.483 28.778 1.00 39.82 C ATOM 86 CE LYS A 9 1.501 10.304 28.408 1.00 46.86 C ATOM 87 NZ LYS A 9 0.255 9.472 28.360 1.00 47.90 N ATOM 88 HZ1 LYS A 9 0.368 8.721 27.650 1.00 0.00 H ATOM 89 HZ2 LYS A 9 0.088 9.046 29.294 1.00 0.00 H ATOM 90 HZ3 LYS A 9 -0.553 10.074 28.103 1.00 0.00 H ATOM 91 H LYS A 9 4.457 12.268 32.613 1.00 0.00 H ATOM 92 N SER A 10 5.762 13.546 29.940 1.00 25.20 N ATOM 93 CA SER A 10 6.289 14.496 28.951 1.00 28.62 C ATOM 94 C SER A 10 7.807 14.487 28.925 1.00 26.47 C ATOM 95 O SER A 10 8.429 14.455 27.861 1.00 26.69 O ATOM 96 CB SER A 10 5.828 15.924 29.262 1.00 33.25 C ATOM 97 OG SER A 10 4.430 16.102 29.104 1.00 45.03 O ATOM 98 HG SER A 10 3.949 15.490 29.716 1.00 0.00 H ATOM 99 H SER A 10 5.112 13.892 30.675 1.00 0.00 H ATOM 100 N LYS A 11 8.388 14.703 30.089 1.00 20.21 N ATOM 101 CA LYS A 11 9.839 14.782 30.233 1.00 17.20 C ATOM 102 C LYS A 11 10.510 13.414 30.451 1.00 18.47 C ATOM 103 O LYS A 11 11.743 13.358 30.450 1.00 18.68 O ATOM 104 CB LYS A 11 10.179 15.745 31.373 1.00 19.55 C ATOM 105 CG LYS A 11 9.695 17.156 31.055 1.00 27.16 C ATOM 106 CD LYS A 11 10.196 18.172 32.051 1.00 38.89 C ATOM 107 CE LYS A 11 9.159 18.543 33.083 1.00 51.86 C ATOM 108 NZ LYS A 11 9.564 19.733 33.878 1.00 56.97 N ATOM 109 HZ1 LYS A 11 10.457 19.531 34.372 1.00 0.00 H ATOM 110 HZ2 LYS A 11 9.695 20.545 33.242 1.00 0.00 H ATOM 111 HZ3 LYS A 11 8.823 19.952 34.574 1.00 0.00 H ATOM 112 H LYS A 11 7.792 14.821 30.933 1.00 0.00 H ATOM 113 N ASN A 12 9.732 12.336 30.685 1.00 15.60 N ATOM 114 CA ASN A 12 10.281 10.998 30.905 1.00 14.22 C ATOM 115 C ASN A 12 11.308 11.069 32.015 1.00 13.95 C ATOM 116 O ASN A 12 12.431 10.610 31.858 1.00 13.35 O ATOM 117 CB ASN A 12 10.888 10.401 29.633 1.00 15.51 C ATOM 118 CG ASN A 12 11.041 8.899 29.728 1.00 19.26 C ATOM 119 OD1 ASN A 12 10.382 8.233 30.555 1.00 18.70 O ATOM 120 ND2 ASN A 12 11.984 8.334 28.994 1.00 21.73 N ATOM 121 HD22 ASN A 12 12.522 8.904 28.311 1.00 0.00 H ATOM 122 HD21 ASN A 12 12.187 7.320 29.100 1.00 0.00 H ATOM 123 H ASN A 12 8.700 12.462 30.710 1.00 0.00 H ATOM 124 N GLU A 13 10.882 11.573 33.162 1.00 12.07 N ATOM 125 CA GLU A 13 11.776 11.783 34.297 1.00 10.04 C ATOM 126 C GLU A 13 11.215 11.180 35.549 1.00 10.33 C ATOM 127 O GLU A 13 10.008 11.207 35.729 1.00 8.39 O ATOM 128 CB GLU A 13 11.937 13.279 34.514 1.00 12.40 C ATOM 129 CG GLU A 13 12.808 13.927 33.467 1.00 19.47 C ATOM 130 CD GLU A 13 13.064 15.390 33.742 1.00 27.44 C ATOM 131 OE1 GLU A 13 12.272 16.011 34.493 1.00 12.28 O ATOM 132 OE2 GLU A 13 14.043 15.923 33.173 1.00 24.77 O ATOM 133 H GLU A 13 9.878 11.828 33.258 1.00 0.00 H ATOM 134 N CYS A 14 12.091 10.879 36.511 1.00 7.12 N ATOM 135 CA CYS A 14 11.698 10.405 37.834 1.00 6.54 C ATOM 136 C CYS A 14 12.052 11.482 38.854 1.00 6.91 C ATOM 137 O CYS A 14 13.203 11.938 38.911 1.00 6.68 O ATOM 138 CB CYS A 14 12.464 9.124 38.121 1.00 6.06 C ATOM 139 SG CYS A 14 12.071 8.354 39.702 1.00 8.18 S ATOM 140 H CYS A 14 13.105 10.988 36.307 1.00 0.00 H ATOM 141 N LYS A 15 11.101 11.858 39.689 1.00 5.66 N ATOM 142 CA LYS A 15 11.346 12.816 40.770 1.00 5.42 C ATOM 143 C LYS A 15 11.299 12.073 42.058 1.00 6.56 C ATOM 144 O LYS A 15 10.290 11.409 42.361 1.00 9.14 O ATOM 145 CB LYS A 15 10.269 13.910 40.758 1.00 9.12 C ATOM 146 CG LYS A 15 10.415 14.954 41.854 1.00 12.96 C ATOM 147 CD LYS A 15 9.160 15.788 41.910 1.00 16.10 C ATOM 148 CE LYS A 15 9.317 16.951 42.833 1.00 15.52 C ATOM 149 NZ LYS A 15 8.082 17.778 42.853 1.00 18.20 N ATOM 150 HZ1 LYS A 15 7.888 18.133 41.895 1.00 0.00 H ATOM 151 HZ2 LYS A 15 7.282 17.197 43.177 1.00 0.00 H ATOM 152 HZ3 LYS A 15 8.214 18.581 43.501 1.00 0.00 H ATOM 153 H LYS A 15 10.146 11.461 39.576 1.00 0.00 H ATOM 154 N TYR A 16 12.385 12.164 42.824 1.00 7.63 N ATOM 155 CA TYR A 16 12.421 11.485 44.096 1.00 8.56 C ATOM 156 C TYR A 16 13.008 12.409 45.109 1.00 12.45 C ATOM 157 O TYR A 16 13.779 13.314 44.774 1.00 12.84 O ATOM 158 CB TYR A 16 13.190 10.164 43.990 1.00 9.36 C ATOM 159 CG TYR A 16 14.682 10.326 43.820 1.00 11.84 C ATOM 160 CD1 TYR A 16 15.232 10.590 42.575 1.00 13.85 C ATOM 161 CD2 TYR A 16 15.539 10.220 44.907 1.00 16.02 C ATOM 162 CE1 TYR A 16 16.607 10.707 42.406 1.00 20.13 C ATOM 163 CE2 TYR A 16 16.912 10.359 44.754 1.00 17.45 C ATOM 164 CZ TYR A 16 17.445 10.552 43.495 1.00 19.97 C ATOM 165 OH TYR A 16 18.805 10.706 43.362 1.00 25.73 O ATOM 166 HH TYR A 16 19.030 10.834 42.406 1.00 0.00 H ATOM 167 H TYR A 16 13.203 12.722 42.506 1.00 0.00 H ATOM 168 N LYS A 17 12.565 12.264 46.346 1.00 12.82 N ATOM 169 CA LYS A 17 13.096 13.056 47.424 1.00 16.62 C ATOM 170 C LYS A 17 14.286 12.309 47.984 1.00 15.65 C ATOM 171 O LYS A 17 14.111 11.206 48.492 1.00 17.56 O ATOM 172 CB LYS A 17 12.038 13.235 48.510 1.00 19.52 C ATOM 173 CG LYS A 17 12.368 14.352 49.464 1.00 29.97 C ATOM 174 CD LYS A 17 11.300 14.507 50.532 1.00 45.08 C ATOM 175 CE LYS A 17 10.003 15.059 50.002 1.00 51.92 C ATOM 176 NZ LYS A 17 10.182 16.347 49.286 1.00 54.09 N ATOM 177 HZ1 LYS A 17 10.587 17.050 49.936 1.00 0.00 H ATOM 178 HZ2 LYS A 17 10.824 16.208 48.480 1.00 0.00 H ATOM 179 HZ3 LYS A 17 9.259 16.682 48.942 1.00 0.00 H ATOM 180 H LYS A 17 11.820 11.566 46.544 1.00 0.00 H ATOM 181 N ASN A 18 15.472 12.923 47.975 1.00 18.15 N ATOM 182 CA ASN A 18 16.657 12.266 48.531 1.00 19.98 C ATOM 183 C ASN A 18 16.670 12.283 50.068 1.00 24.53 C ATOM 184 O ASN A 18 15.741 12.808 50.682 1.00 22.58 O ATOM 185 CB ASN A 18 17.942 12.867 47.926 1.00 20.34 C ATOM 186 CG ASN A 18 18.287 14.261 48.399 1.00 19.87 C ATOM 187 OD1 ASN A 18 17.689 14.806 49.341 1.00 23.84 O ATOM 188 ND2 ASN A 18 19.327 14.845 47.812 1.00 25.34 N ATOM 189 HD22 ASN A 18 19.813 14.371 47.025 1.00 0.00 H ATOM 190 HD21 ASN A 18 19.654 15.776 48.140 1.00 0.00 H ATOM 191 H ASN A 18 15.555 13.877 47.569 1.00 0.00 H ATOM 192 N ASP A 19 17.674 11.647 50.698 1.00 28.14 N ATOM 193 CA ASP A 19 17.753 11.548 52.165 1.00 30.64 C ATOM 194 C ASP A 19 17.750 12.920 52.861 1.00 32.90 C ATOM 195 O ASP A 19 17.345 13.027 54.027 1.00 33.11 O ATOM 196 CB ASP A 19 19.023 10.779 52.573 1.00 35.32 C ATOM 197 CG ASP A 19 18.947 9.273 52.408 1.00 46.88 C ATOM 198 OD1 ASP A 19 17.822 8.733 52.383 1.00 46.11 O ATOM 199 OD2 ASP A 19 20.018 8.633 52.331 1.00 53.18 O ATOM 200 H ASP A 19 18.424 11.208 50.127 1.00 0.00 H ATOM 201 N ALA A 20 18.271 13.954 52.164 1.00 31.40 N ATOM 202 CA ALA A 20 18.329 15.326 52.677 1.00 33.57 C ATOM 203 C ALA A 20 16.990 16.062 52.525 1.00 34.43 C ATOM 204 O ALA A 20 16.905 17.256 52.819 1.00 35.39 O ATOM 205 CB ALA A 20 19.425 16.097 51.953 1.00 34.16 C ATOM 206 H ALA A 20 18.651 13.767 51.214 1.00 0.00 H ATOM 207 N GLY A 21 15.990 15.377 51.980 1.00 29.42 N ATOM 208 CA GLY A 21 14.672 15.948 51.776 1.00 30.35 C ATOM 209 C GLY A 21 14.571 16.751 50.497 1.00 31.56 C ATOM 210 O GLY A 21 13.575 17.447 50.295 1.00 34.37 O ATOM 211 H GLY A 21 16.159 14.393 51.688 1.00 0.00 H ATOM 212 N LYS A 22 15.604 16.696 49.635 1.00 22.59 N ATOM 213 CA LYS A 22 15.603 17.515 48.422 1.00 19.67 C ATOM 214 C LYS A 22 15.059 16.727 47.241 1.00 17.55 C ATOM 215 O LYS A 22 15.550 15.642 46.919 1.00 15.20 O ATOM 216 CB LYS A 22 17.005 18.046 48.077 1.00 23.57 C ATOM 217 CG LYS A 22 16.967 19.010 46.889 1.00 23.81 C ATOM 218 CD LYS A 22 18.170 19.917 46.822 1.00 32.85 C ATOM 219 CE LYS A 22 18.170 20.799 45.591 1.00 34.67 C ATOM 220 NZ LYS A 22 17.188 21.919 45.669 1.00 31.46 N ATOM 221 HZ1 LYS A 22 16.229 21.531 45.777 1.00 0.00 H ATOM 222 HZ2 LYS A 22 17.414 22.521 46.487 1.00 0.00 H ATOM 223 HZ3 LYS A 22 17.238 22.484 44.797 1.00 0.00 H ATOM 224 H LYS A 22 16.408 16.067 49.833 1.00 0.00 H ATOM 225 N ASP A 23 14.112 17.324 46.528 1.00 16.30 N ATOM 226 CA ASP A 23 13.565 16.708 45.334 1.00 14.08 C ATOM 227 C ASP A 23 14.587 16.754 44.199 1.00 13.07 C ATOM 228 O ASP A 23 15.246 17.771 43.985 1.00 13.25 O ATOM 229 CB ASP A 23 12.249 17.382 44.921 1.00 19.58 C ATOM 230 CG ASP A 23 11.163 17.250 45.969 1.00 26.08 C ATOM 231 OD1 ASP A 23 11.041 16.161 46.562 1.00 20.03 O ATOM 232 OD2 ASP A 23 10.443 18.240 46.205 1.00 39.73 O ATOM 233 H ASP A 23 13.755 18.252 46.832 1.00 0.00 H ATOM 234 N THR A 24 14.801 15.599 43.578 1.00 9.58 N ATOM 235 CA THR A 24 15.841 15.398 42.606 1.00 10.10 C ATOM 236 C THR A 24 15.179 14.742 41.392 1.00 11.26 C ATOM 237 O THR A 24 14.338 13.846 41.549 1.00 8.78 O ATOM 238 CB THR A 24 16.916 14.506 43.215 1.00 14.48 C ATOM 239 OG1 THR A 24 17.440 15.137 44.399 1.00 15.36 O ATOM 240 CG2 THR A 24 18.039 14.195 42.227 1.00 16.79 C ATOM 241 HG1 THR A 24 17.832 16.014 44.158 1.00 0.00 H ATOM 242 H THR A 24 14.182 14.796 43.808 1.00 0.00 H ATOM 243 N PHE A 25 15.488 15.249 40.204 1.00 10.41 N ATOM 244 CA PHE A 25 14.955 14.710 38.968 1.00 8.83 C ATOM 245 C PHE A 25 16.072 13.951 38.294 1.00 12.37 C ATOM 246 O PHE A 25 17.216 14.432 38.228 1.00 14.42 O ATOM 247 CB PHE A 25 14.480 15.827 38.036 1.00 11.78 C ATOM 248 CG PHE A 25 13.378 16.672 38.626 1.00 14.27 C ATOM 249 CD1 PHE A 25 13.674 17.738 39.465 1.00 18.74 C ATOM 250 CD2 PHE A 25 12.054 16.301 38.488 1.00 16.52 C ATOM 251 CE1 PHE A 25 12.656 18.501 40.035 1.00 22.15 C ATOM 252 CE2 PHE A 25 11.042 17.032 39.109 1.00 20.31 C ATOM 253 CZ PHE A 25 11.350 18.140 39.855 1.00 20.38 C ATOM 254 H PHE A 25 16.135 16.062 40.159 1.00 0.00 H ATOM 255 N ILE A 26 15.738 12.816 37.722 1.00 9.51 N ATOM 256 CA ILE A 26 16.709 11.994 37.013 1.00 10.03 C ATOM 257 C ILE A 26 16.000 11.360 35.844 1.00 12.25 C ATOM 258 O ILE A 26 14.822 11.058 35.939 1.00 9.82 O ATOM 259 CB ILE A 26 17.334 10.954 37.956 1.00 12.54 C ATOM 260 CG1 ILE A 26 18.478 10.212 37.234 1.00 13.15 C ATOM 261 CG2 ILE A 26 16.267 9.997 38.508 1.00 8.91 C ATOM 262 CD1 ILE A 26 19.360 9.306 38.152 1.00 15.60 C ATOM 263 H ILE A 26 14.750 12.495 37.777 1.00 0.00 H ATOM 264 N LYS A 27 16.662 11.255 34.720 1.00 10.47 N ATOM 265 CA LYS A 27 16.023 10.730 33.532 1.00 9.47 C ATOM 266 C LYS A 27 15.595 9.273 33.663 1.00 11.39 C ATOM 267 O LYS A 27 16.396 8.406 34.046 1.00 11.27 O ATOM 268 CB LYS A 27 16.959 10.851 32.326 1.00 12.37 C ATOM 269 CG LYS A 27 17.173 12.292 31.865 1.00 14.96 C ATOM 270 CD LYS A 27 18.144 12.392 30.710 1.00 19.21 C ATOM 271 CE LYS A 27 18.737 13.782 30.600 1.00 27.99 C ATOM 272 NZ LYS A 27 17.766 14.758 30.038 1.00 38.30 N ATOM 273 HZ1 LYS A 27 17.478 14.450 29.087 1.00 0.00 H ATOM 274 HZ2 LYS A 27 16.930 14.808 30.655 1.00 0.00 H ATOM 275 HZ3 LYS A 27 18.213 15.695 29.980 1.00 0.00 H ATOM 276 H LYS A 27 17.658 11.552 34.680 1.00 0.00 H ATOM 277 N CYS A 28 14.392 8.955 33.148 1.00 10.02 N ATOM 278 CA CYS A 28 14.004 7.571 32.947 1.00 10.81 C ATOM 279 C CYS A 28 14.770 7.068 31.734 1.00 15.58 C ATOM 280 O CYS A 28 14.908 7.815 30.759 1.00 16.40 O ATOM 281 CB CYS A 28 12.504 7.458 32.692 1.00 10.75 C ATOM 282 SG CYS A 28 11.438 8.069 34.035 1.00 10.83 S ATOM 283 H CYS A 28 13.730 9.714 32.890 1.00 0.00 H ATOM 284 N PRO A 29 15.021 5.756 31.659 1.00 15.13 N ATOM 285 CA PRO A 29 15.529 5.187 30.405 1.00 17.37 C ATOM 286 C PRO A 29 14.561 5.333 29.238 1.00 20.57 C ATOM 287 O PRO A 29 13.349 5.464 29.399 1.00 17.01 O ATOM 288 CB PRO A 29 15.770 3.715 30.751 1.00 19.80 C ATOM 289 CG PRO A 29 15.942 3.710 32.254 1.00 23.12 C ATOM 290 CD PRO A 29 14.978 4.749 32.738 1.00 17.47 C ATOM 291 N LYS A 30 15.114 5.293 28.034 1.00 18.58 N ATOM 292 CA LYS A 30 14.313 5.265 26.819 1.00 23.44 C ATOM 293 C LYS A 30 13.701 3.874 26.572 1.00 30.47 C ATOM 294 O LYS A 30 12.760 3.762 25.791 1.00 36.39 O ATOM 295 CB LYS A 30 15.177 5.667 25.625 1.00 27.64 C ATOM 296 CG LYS A 30 15.602 7.131 25.641 1.00 26.92 C ATOM 297 CD LYS A 30 16.347 7.496 24.347 1.00 31.82 C ATOM 298 CE LYS A 30 16.816 8.936 24.361 1.00 41.21 C ATOM 299 NZ LYS A 30 15.683 9.894 24.393 1.00 41.39 N ATOM 300 HZ1 LYS A 30 15.089 9.755 23.551 1.00 0.00 H ATOM 301 HZ2 LYS A 30 15.116 9.730 25.249 1.00 0.00 H ATOM 302 HZ3 LYS A 30 16.053 10.866 24.402 1.00 0.00 H ATOM 303 H LYS A 30 16.151 5.281 27.955 1.00 0.00 H ATOM 304 N PHE A 31 14.305 2.811 27.131 1.00 27.41 N ATOM 305 CA PHE A 31 13.839 1.435 26.913 1.00 30.58 C ATOM 306 C PHE A 31 12.354 1.309 27.281 1.00 31.69 C ATOM 307 O PHE A 31 11.902 1.875 28.281 1.00 26.24 O ATOM 308 CB PHE A 31 14.664 0.464 27.769 1.00 32.33 C ATOM 309 CG PHE A 31 16.003 0.028 27.218 1.00 36.64 C ATOM 310 CD1 PHE A 31 16.573 0.670 26.128 1.00 41.64 C ATOM 311 CD2 PHE A 31 16.721 -0.984 27.832 1.00 41.36 C ATOM 312 CE1 PHE A 31 17.839 0.316 25.685 1.00 46.32 C ATOM 313 CE2 PHE A 31 17.964 -1.369 27.352 1.00 47.26 C ATOM 314 CZ PHE A 31 18.519 -0.711 26.292 1.00 47.87 C ATOM 315 H PHE A 31 15.133 2.969 27.740 1.00 0.00 H ATOM 316 N ASP A 32 11.639 0.456 26.544 1.00 35.40 N ATOM 317 CA ASP A 32 10.191 0.280 26.668 1.00 35.99 C ATOM 318 C ASP A 32 9.703 0.013 28.084 1.00 36.58 C ATOM 319 O ASP A 32 8.668 0.552 28.474 1.00 37.46 O ATOM 320 CB ASP A 32 9.744 -0.886 25.780 1.00 41.25 C ATOM 321 CG ASP A 32 10.042 -0.665 24.315 1.00 49.39 C ATOM 322 OD1 ASP A 32 10.513 0.447 23.964 1.00 46.51 O ATOM 323 OD2 ASP A 32 9.851 -1.616 23.524 1.00 57.80 O ATOM 324 H ASP A 32 12.142 -0.119 25.838 1.00 0.00 H ATOM 325 N ASN A 33 10.381 -0.891 28.808 1.00 31.88 N ATOM 326 CA ASN A 33 9.954 -1.348 30.139 1.00 30.71 C ATOM 327 C ASN A 33 10.440 -0.444 31.273 1.00 33.50 C ATOM 328 O ASN A 33 10.150 -0.724 32.441 1.00 31.80 O ATOM 329 CB ASN A 33 10.483 -2.777 30.377 1.00 33.69 C ATOM 330 CG ASN A 33 10.145 -3.369 31.723 1.00 51.32 C ATOM 331 OD1 ASN A 33 9.004 -3.322 32.177 1.00 39.10 O ATOM 332 ND2 ASN A 33 11.129 -3.958 32.391 1.00 45.91 N ATOM 333 HD22 ASN A 33 12.087 -3.986 31.988 1.00 0.00 H ATOM 334 HD21 ASN A 33 10.942 -4.391 33.318 1.00 0.00 H ATOM 335 H ASN A 33 11.254 -1.289 28.407 1.00 0.00 H ATOM 336 N LYS A 34 11.249 0.579 30.961 1.00 26.76 N ATOM 337 CA LYS A 34 11.793 1.456 31.991 1.00 22.83 C ATOM 338 C LYS A 34 11.383 2.930 31.793 1.00 21.72 C ATOM 339 O LYS A 34 11.741 3.768 32.620 1.00 15.48 O ATOM 340 CB LYS A 34 13.324 1.329 32.030 1.00 25.45 C ATOM 341 CG LYS A 34 13.822 -0.088 32.327 1.00 30.79 C ATOM 342 CD LYS A 34 15.353 -0.144 32.431 1.00 43.32 C ATOM 343 CE LYS A 34 15.867 -0.025 33.855 1.00 47.66 C ATOM 344 NZ LYS A 34 17.082 0.841 33.972 1.00 37.10 N ATOM 345 HZ1 LYS A 34 17.848 0.442 33.393 1.00 0.00 H ATOM 346 HZ2 LYS A 34 16.857 1.800 33.637 1.00 0.00 H ATOM 347 HZ3 LYS A 34 17.383 0.882 34.967 1.00 0.00 H ATOM 348 H LYS A 34 11.493 0.750 29.965 1.00 0.00 H ATOM 349 N LYS A 35 10.617 3.247 30.729 1.00 20.42 N ATOM 350 CA LYS A 35 10.193 4.637 30.487 1.00 18.30 C ATOM 351 C LYS A 35 8.926 4.961 31.269 1.00 17.46 C ATOM 352 O LYS A 35 8.202 4.065 31.679 1.00 20.90 O ATOM 353 CB LYS A 35 9.968 4.891 28.995 1.00 21.76 C ATOM 354 CG LYS A 35 8.761 4.160 28.407 1.00 25.11 C ATOM 355 CD LYS A 35 8.581 4.516 26.931 1.00 37.71 C ATOM 356 CE LYS A 35 7.956 5.885 26.735 1.00 56.11 C ATOM 357 NZ LYS A 35 6.523 5.908 27.136 1.00 73.00 N ATOM 358 HZ1 LYS A 35 5.992 5.223 26.561 1.00 0.00 H ATOM 359 HZ2 LYS A 35 6.442 5.655 28.141 1.00 0.00 H ATOM 360 HZ3 LYS A 35 6.137 6.862 26.985 1.00 0.00 H ATOM 361 H LYS A 35 10.321 2.499 30.070 1.00 0.00 H ATOM 362 N CYS A 36 8.685 6.237 31.532 1.00 16.56 N ATOM 363 CA CYS A 36 7.479 6.667 32.216 1.00 14.28 C ATOM 364 C CYS A 36 6.362 6.615 31.169 1.00 22.08 C ATOM 365 O CYS A 36 6.428 7.345 30.173 1.00 21.05 O ATOM 366 CB CYS A 36 7.632 8.081 32.767 1.00 15.69 C ATOM 367 SG CYS A 36 6.257 8.605 33.826 1.00 16.92 S ATOM 368 H CYS A 36 9.381 6.952 31.240 1.00 0.00 H ATOM 369 N THR A 37 5.329 5.811 31.402 1.00 20.31 N ATOM 370 CA THR A 37 4.280 5.667 30.412 1.00 22.51 C ATOM 371 C THR A 37 3.051 6.470 30.773 1.00 27.51 C ATOM 372 O THR A 37 2.103 6.508 29.988 1.00 27.59 O ATOM 373 CB THR A 37 3.967 4.197 30.212 1.00 23.76 C ATOM 374 OG1 THR A 37 3.485 3.662 31.438 1.00 26.35 O ATOM 375 CG2 THR A 37 5.172 3.425 29.718 1.00 30.54 C ATOM 376 HG1 THR A 37 4.178 3.767 32.137 1.00 0.00 H ATOM 377 H THR A 37 5.273 5.284 32.297 1.00 0.00 H ATOM 378 N LYS A 38 3.032 7.074 31.956 1.00 25.17 N ATOM 379 CA LYS A 38 1.889 7.843 32.409 1.00 29.53 C ATOM 380 C LYS A 38 2.304 8.777 33.526 1.00 28.19 C ATOM 381 O LYS A 38 3.113 8.408 34.365 1.00 22.91 O ATOM 382 CB LYS A 38 0.785 6.897 32.882 1.00 32.34 C ATOM 383 CG LYS A 38 -0.520 7.582 33.213 1.00 42.38 C ATOM 384 CD LYS A 38 -1.518 6.574 33.738 1.00 37.09 C ATOM 385 CE LYS A 38 -2.631 7.227 34.501 1.00 38.03 C ATOM 386 NZ LYS A 38 -3.585 6.227 35.048 1.00 38.84 N ATOM 387 HZ1 LYS A 38 -4.000 5.682 34.266 1.00 0.00 H ATOM 388 HZ2 LYS A 38 -3.080 5.584 35.691 1.00 0.00 H ATOM 389 HZ3 LYS A 38 -4.340 6.718 35.569 1.00 0.00 H ATOM 390 H LYS A 38 3.863 6.993 32.577 1.00 0.00 H ATOM 391 N ASP A 39 1.780 10.003 33.531 1.00 30.84 N ATOM 392 CA ASP A 39 2.110 10.971 34.569 1.00 25.02 C ATOM 393 C ASP A 39 1.771 10.434 35.924 1.00 26.92 C ATOM 394 O ASP A 39 0.737 9.784 36.078 1.00 27.17 O ATOM 395 CB ASP A 39 1.331 12.279 34.377 1.00 31.01 C ATOM 396 CG ASP A 39 1.982 13.262 33.441 1.00 40.78 C ATOM 397 OD1 ASP A 39 3.207 13.254 33.350 1.00 30.67 O ATOM 398 OD2 ASP A 39 1.249 14.033 32.788 1.00 52.16 O ATOM 399 H ASP A 39 1.119 10.275 32.775 1.00 0.00 H ATOM 400 N ASN A 40 2.679 10.630 36.894 1.00 24.29 N ATOM 401 CA ASN A 40 2.483 10.205 38.279 1.00 18.32 C ATOM 402 C ASN A 40 2.580 8.676 38.502 1.00 17.99 C ATOM 403 O ASN A 40 2.308 8.233 39.605 1.00 19.99 O ATOM 404 CB ASN A 40 1.161 10.742 38.847 1.00 28.24 C ATOM 405 CG ASN A 40 1.319 11.338 40.225 1.00 56.85 C ATOM 406 OD1 ASN A 40 2.197 12.175 40.464 1.00 53.55 O ATOM 407 ND2 ASN A 40 0.489 10.916 41.170 1.00 49.71 N ATOM 408 HD22 ASN A 40 -0.241 10.211 40.944 1.00 0.00 H ATOM 409 HD21 ASN A 40 0.569 11.290 42.137 1.00 0.00 H ATOM 410 H ASN A 40 3.568 11.109 36.647 1.00 0.00 H ATOM 411 N ASN A 41 3.053 7.884 37.512 1.00 17.20 N ATOM 412 CA ASN A 41 3.428 6.495 37.775 1.00 15.22 C ATOM 413 C ASN A 41 4.614 6.424 38.707 1.00 15.34 C ATOM 414 O ASN A 41 5.375 7.379 38.827 1.00 14.84 O ATOM 415 CB ASN A 41 3.780 5.754 36.492 1.00 16.21 C ATOM 416 CG ASN A 41 2.569 5.326 35.738 1.00 20.67 C ATOM 417 OD1 ASN A 41 1.459 5.433 36.227 1.00 21.75 O ATOM 418 ND2 ASN A 41 2.777 4.724 34.595 1.00 20.61 N ATOM 419 HD22 ASN A 41 3.741 4.654 34.212 1.00 0.00 H ATOM 420 HD21 ASN A 41 1.978 4.315 34.070 1.00 0.00 H ATOM 421 H ASN A 41 3.151 8.268 36.551 1.00 0.00 H ATOM 422 N LYS A 42 4.793 5.272 39.361 1.00 12.36 N ATOM 423 CA LYS A 42 5.973 5.102 40.187 1.00 11.76 C ATOM 424 C LYS A 42 7.249 4.963 39.388 1.00 11.44 C ATOM 425 O LYS A 42 7.234 4.642 38.210 1.00 11.02 O ATOM 426 CB LYS A 42 5.808 3.881 41.081 1.00 14.69 C ATOM 427 CG LYS A 42 5.069 4.239 42.340 1.00 16.32 C ATOM 428 CD LYS A 42 4.662 2.991 43.031 1.00 21.53 C ATOM 429 CE LYS A 42 4.323 3.267 44.456 1.00 26.97 C ATOM 430 NZ LYS A 42 3.698 2.075 45.053 1.00 21.58 N ATOM 431 HZ1 LYS A 42 2.831 1.841 44.529 1.00 0.00 H ATOM 432 HZ2 LYS A 42 4.361 1.275 45.003 1.00 0.00 H ATOM 433 HZ3 LYS A 42 3.462 2.270 46.047 1.00 0.00 H ATOM 434 H LYS A 42 4.094 4.506 39.278 1.00 0.00 H ATOM 435 N CYS A 43 8.387 5.260 40.050 1.00 8.21 N ATOM 436 CA CYS A 43 9.699 4.985 39.508 1.00 6.62 C ATOM 437 C CYS A 43 10.599 4.655 40.655 1.00 7.18 C ATOM 438 O CYS A 43 10.280 4.952 41.822 1.00 7.77 O ATOM 439 CB CYS A 43 10.225 6.162 38.687 1.00 6.32 C ATOM 440 SG CYS A 43 10.117 7.760 39.542 1.00 8.16 S ATOM 441 H CYS A 43 8.317 5.705 40.988 1.00 0.00 H ATOM 442 N THR A 44 11.675 3.968 40.334 1.00 6.41 N ATOM 443 CA THR A 44 12.697 3.661 41.319 1.00 7.05 C ATOM 444 C THR A 44 14.027 4.168 40.846 1.00 8.11 C ATOM 445 O THR A 44 14.323 4.194 39.643 1.00 10.94 O ATOM 446 CB THR A 44 12.714 2.176 41.636 1.00 10.44 C ATOM 447 OG1 THR A 44 13.015 1.458 40.436 1.00 14.65 O ATOM 448 CG2 THR A 44 11.370 1.694 42.232 1.00 11.86 C ATOM 449 HG1 THR A 44 13.901 1.741 40.097 1.00 0.00 H ATOM 450 H THR A 44 11.796 3.638 39.355 1.00 0.00 H ATOM 451 N VAL A 45 14.855 4.532 41.829 1.00 9.02 N ATOM 452 CA VAL A 45 16.207 5.016 41.619 1.00 11.70 C ATOM 453 C VAL A 45 17.115 4.252 42.584 1.00 12.95 C ATOM 454 O VAL A 45 16.896 4.256 43.791 1.00 14.24 O ATOM 455 CB VAL A 45 16.310 6.538 41.876 1.00 14.79 C ATOM 456 CG1 VAL A 45 17.741 7.041 41.664 1.00 16.75 C ATOM 457 CG2 VAL A 45 15.324 7.301 40.999 1.00 13.94 C ATOM 458 H VAL A 45 14.509 4.464 42.807 1.00 0.00 H ATOM 459 N ASP A 46 18.061 3.546 42.044 1.00 15.78 N ATOM 460 CA ASP A 46 19.064 2.883 42.845 1.00 16.56 C ATOM 461 C ASP A 46 20.315 3.765 42.803 1.00 21.71 C ATOM 462 O ASP A 46 20.907 3.846 41.747 1.00 18.72 O ATOM 463 CB ASP A 46 19.336 1.508 42.235 1.00 19.05 C ATOM 464 CG ASP A 46 20.306 0.680 43.053 1.00 30.19 C ATOM 465 OD1 ASP A 46 21.027 1.268 43.896 1.00 29.68 O ATOM 466 OD2 ASP A 46 20.374 -0.552 42.827 1.00 32.21 O ATOM 467 H ASP A 46 18.098 3.455 41.009 1.00 0.00 H ATOM 468 N THR A 47 20.609 4.578 43.847 1.00 17.13 N ATOM 469 CA THR A 47 21.753 5.483 43.752 1.00 18.44 C ATOM 470 C THR A 47 23.079 4.729 43.898 1.00 24.79 C ATOM 471 O THR A 47 24.124 5.256 43.527 1.00 28.98 O ATOM 472 CB THR A 47 21.660 6.651 44.746 1.00 28.54 C ATOM 473 OG1 THR A 47 21.662 6.139 46.080 1.00 30.45 O ATOM 474 CG2 THR A 47 20.432 7.528 44.501 1.00 24.85 C ATOM 475 HG1 THR A 47 20.886 5.537 46.202 1.00 0.00 H ATOM 476 H THR A 47 20.026 4.558 44.708 1.00 0.00 H ATOM 477 N TYR A 48 23.045 3.492 44.417 1.00 23.22 N ATOM 478 CA TYR A 48 24.252 2.676 44.511 1.00 27.22 C ATOM 479 C TYR A 48 24.740 2.272 43.109 1.00 32.23 C ATOM 480 O TYR A 48 25.941 2.297 42.836 1.00 35.67 O ATOM 481 CB TYR A 48 23.949 1.421 45.338 1.00 29.11 C ATOM 482 CG TYR A 48 25.177 0.803 45.950 1.00 35.94 C ATOM 483 CD1 TYR A 48 25.773 1.363 47.072 1.00 41.09 C ATOM 484 CD2 TYR A 48 25.816 -0.265 45.342 1.00 38.37 C ATOM 485 CE1 TYR A 48 26.902 0.798 47.643 1.00 45.15 C ATOM 486 CE2 TYR A 48 26.932 -0.854 45.914 1.00 45.60 C ATOM 487 CZ TYR A 48 27.513 -0.278 47.030 1.00 51.75 C ATOM 488 OH TYR A 48 28.699 -0.747 47.525 1.00 50.11 O ATOM 489 HH TYR A 48 28.957 -0.216 48.319 1.00 0.00 H ATOM 490 H TYR A 48 22.141 3.107 44.759 1.00 0.00 H ATOM 491 N ASN A 49 23.794 1.891 42.234 1.00 27.09 N ATOM 492 CA ASN A 49 24.054 1.489 40.854 1.00 29.03 C ATOM 493 C ASN A 49 23.740 2.629 39.863 1.00 25.00 C ATOM 494 O ASN A 49 24.095 2.533 38.694 1.00 28.67 O ATOM 495 CB ASN A 49 23.215 0.236 40.510 1.00 28.56 C ATOM 496 CG ASN A 49 23.789 -1.037 41.107 1.00 45.28 C ATOM 497 OD1 ASN A 49 24.869 -1.478 40.724 1.00 42.00 O ATOM 498 ND2 ASN A 49 23.100 -1.654 42.063 1.00 30.89 N ATOM 499 HD22 ASN A 49 22.187 -1.268 42.377 1.00 0.00 H ATOM 500 HD21 ASN A 49 23.475 -2.522 42.496 1.00 0.00 H ATOM 501 H ASN A 49 22.807 1.882 42.562 1.00 0.00 H ATOM 502 N ASN A 50 23.132 3.723 40.328 1.00 20.37 N ATOM 503 CA ASN A 50 22.760 4.839 39.460 1.00 18.28 C ATOM 504 C ASN A 50 21.839 4.348 38.330 1.00 19.53 C ATOM 505 O ASN A 50 22.134 4.623 37.160 1.00 19.77 O ATOM 506 CB ASN A 50 23.993 5.533 38.883 1.00 22.09 C ATOM 507 CG ASN A 50 23.722 6.930 38.370 1.00 32.05 C ATOM 508 OD1 ASN A 50 22.794 7.606 38.821 1.00 29.94 O ATOM 509 ND2 ASN A 50 24.501 7.380 37.387 1.00 24.64 N ATOM 510 HD22 ASN A 50 25.276 6.789 37.026 1.00 0.00 H ATOM 511 HD21 ASN A 50 24.334 8.323 36.981 1.00 0.00 H ATOM 512 H ASN A 50 22.915 3.783 41.343 1.00 0.00 H ATOM 513 N ALA A 51 20.825 3.520 38.664 1.00 16.58 N ATOM 514 CA ALA A 51 19.925 2.916 37.685 1.00 13.84 C ATOM 515 C ALA A 51 18.481 3.364 37.957 1.00 14.46 C ATOM 516 O ALA A 51 18.064 3.417 39.113 1.00 15.66 O ATOM 517 CB ALA A 51 20.004 1.393 37.771 1.00 18.09 C ATOM 518 H ALA A 51 20.678 3.301 39.670 1.00 0.00 H ATOM 519 N VAL A 52 17.755 3.722 36.909 1.00 14.54 N ATOM 520 CA VAL A 52 16.397 4.252 37.034 1.00 11.89 C ATOM 521 C VAL A 52 15.425 3.335 36.321 1.00 11.92 C ATOM 522 O VAL A 52 15.756 2.786 35.277 1.00 14.78 O ATOM 523 CB VAL A 52 16.315 5.690 36.446 1.00 12.81 C ATOM 524 CG1 VAL A 52 14.889 6.261 36.579 1.00 12.35 C ATOM 525 CG2 VAL A 52 17.316 6.604 37.139 1.00 13.63 C ATOM 526 H VAL A 52 18.167 3.622 35.959 1.00 0.00 H ATOM 527 N ASP A 53 14.263 3.070 36.956 1.00 9.00 N ATOM 528 CA ASP A 53 13.237 2.268 36.329 1.00 10.31 C ATOM 529 C ASP A 53 11.910 2.986 36.528 1.00 9.84 C ATOM 530 O ASP A 53 11.429 3.063 37.663 1.00 8.78 O ATOM 531 CB ASP A 53 13.219 0.868 36.977 1.00 12.58 C ATOM 532 CG ASP A 53 12.194 -0.088 36.408 1.00 20.84 C ATOM 533 OD1 ASP A 53 11.316 0.362 35.676 1.00 18.58 O ATOM 534 OD2 ASP A 53 12.281 -1.308 36.702 1.00 25.07 O ATOM 535 H ASP A 53 14.104 3.449 37.911 1.00 0.00 H ATOM 536 N CYS A 54 11.329 3.520 35.458 1.00 9.86 N ATOM 537 CA CYS A 54 10.013 4.127 35.545 1.00 8.77 C ATOM 538 C CYS A 54 8.972 3.206 35.003 1.00 12.99 C ATOM 539 O CYS A 54 9.289 2.240 34.282 1.00 14.44 O ATOM 540 CB CYS A 54 10.020 5.459 34.814 1.00 9.51 C ATOM 541 SG CYS A 54 11.359 6.541 35.363 1.00 9.19 S ATOM 542 H CYS A 54 11.825 3.503 34.544 1.00 0.00 H ATOM 543 N ASP A 55 7.739 3.422 35.422 1.00 13.23 N ATOM 544 CA ASP A 55 6.634 2.572 34.984 1.00 13.60 C ATOM 545 C ASP A 55 5.716 3.289 34.018 1.00 16.60 C ATOM 546 O ASP A 55 5.081 2.576 33.205 1.00 19.81 O ATOM 547 CB ASP A 55 5.837 2.093 36.198 1.00 14.26 C ATOM 548 CG ASP A 55 6.645 1.193 37.118 1.00 16.95 C ATOM 549 OD1 ASP A 55 7.739 0.743 36.703 1.00 16.25 O ATOM 550 OD2 ASP A 55 6.203 0.968 38.257 1.00 16.04 O ATOM 551 OXT ASP A 55 5.560 4.535 34.112 1.00 15.80 O ATOM 552 H ASP A 55 7.551 4.210 36.074 1.00 0.00 H TER 553 ASP A 55 HETATM 554 NA NA A 1 9.221 0.008 34.763 1.00 17.26 NA HETATM 555 O HOH 2 13.975 13.207 29.055 1.00 29.39 O HETATM 556 O HOH 3 21.845 7.973 41.200 1.00 28.13 O HETATM 557 O HOH 4 3.872 14.848 31.390 1.00 31.41 O HETATM 558 O HOH 5 14.732 12.431 24.395 1.00 31.06 O HETATM 559 O HOH 6 21.368 10.293 19.404 1.00 15.31 O HETATM 560 O HOH 7 10.719 19.300 48.611 1.00 55.57 O HETATM 561 O HOH 8 22.745 6.655 21.601 1.00 13.19 O HETATM 562 O HOH 9 14.468 15.205 30.651 1.00 29.42 O HETATM 563 O HOH 10 12.614 9.082 47.929 1.00 22.97 O HETATM 564 O HOH 11 15.830 9.415 28.825 1.00 28.13 O HETATM 565 O HOH 12 7.560 1.493 31.325 1.00 25.54 O HETATM 566 O HOH 13 4.189 12.985 38.867 1.00 41.81 O HETATM 567 O HOH 14 12.358 5.158 19.792 1.00 45.13 O HETATM 568 O HOH 15 6.908 17.247 45.693 1.00 32.96 O HETATM 569 O HOH 16 -1.591 10.887 35.309 1.00 37.32 O HETATM 570 O HOH 17 18.633 17.542 43.912 1.00 34.60 O HETATM 571 O HOH 18 7.893 1.009 40.403 1.00 27.24 O HETATM 572 O HOH 19 22.658 10.301 38.385 1.00 26.02 O HETATM 573 O HOH 20 7.447 13.520 38.622 1.00 13.96 O HETATM 574 O HOH 21 7.762 9.220 28.587 1.00 29.67 O HETATM 575 O HOH 22 16.383 22.818 48.152 1.00 23.92 O HETATM 576 O HOH 23 19.126 8.071 34.314 1.00 15.41 O HETATM 577 O HOH 24 10.011 1.026 38.891 1.00 17.62 O HETATM 578 O HOH 25 20.611 17.179 48.587 1.00 27.41 O HETATM 579 O HOH 26 13.698 8.875 22.736 1.00 32.60 O HETATM 580 O HOH 27 19.934 13.917 37.731 1.00 34.58 O HETATM 581 O HOH 28 20.450 11.202 45.588 1.00 29.56 O HETATM 582 O HOH 29 14.717 16.880 25.932 1.00 30.98 O HETATM 583 O HOH 30 24.378 3.571 25.441 1.00 32.94 O HETATM 584 O HOH 31 3.051 0.759 33.991 1.00 12.03 O HETATM 585 O HOH 32 20.816 13.299 51.093 1.00 37.57 O HETATM 586 O HOH 33 1.518 1.618 31.772 1.00 27.59 O HETATM 587 O HOH 34 10.851 19.203 36.375 1.00 26.72 O HETATM 588 O HOH 35 11.835 3.253 23.126 1.00 23.76 O HETATM 589 O HOH 36 15.846 1.392 39.929 1.00 20.72 O HETATM 590 O HOH 37 20.157 11.890 41.081 1.00 36.24 O HETATM 591 O HOH 38 14.140 9.987 26.897 1.00 22.77 O HETATM 592 O HOH 39 3.601 2.354 38.601 1.00 22.46 O HETATM 593 O HOH 40 14.686 20.566 44.818 1.00 19.72 O HETATM 594 O HOH 41 11.945 2.693 48.272 1.00 24.97 O HETATM 595 O HOH 42 26.345 5.018 41.565 1.00 28.67 O HETATM 596 O HOH 43 5.878 14.345 42.172 1.00 27.65 O HETATM 597 O HOH 44 19.415 12.662 34.847 1.00 24.07 O HETATM 598 O HOH 45 12.976 4.566 49.872 1.00 25.26 O HETATM 599 O HOH 46 22.945 -2.149 45.123 1.00 40.56 O HETATM 600 O HOH 47 15.042 1.090 50.224 1.00 30.14 O HETATM 601 O HOH 48 12.919 15.796 28.101 1.00 52.23 O HETATM 602 O HOH 49 12.708 12.297 26.959 1.00 26.32 O HETATM 603 O HOH 50 10.251 11.689 26.049 1.00 32.77 O HETATM 604 O HOH 51 15.833 -0.158 42.670 1.00 18.10 O HETATM 605 O HOH 52 22.174 -1.420 20.465 1.00 29.14 O HETATM 606 O HOH 53 2.039 1.783 27.962 1.00 39.36 O HETATM 607 O HOH 54 12.728 17.761 54.422 1.00 46.46 O HETATM 608 O HOH 55 8.676 19.704 38.109 1.00 31.65 O HETATM 609 O HOH 56 16.661 -0.735 38.751 1.00 23.41 O HETATM 610 C1 FWQ A 57 19.188 5.691 31.462 1.00 -0.05 C HETATM 611 C2 FWQ A 57 18.754 6.304 30.294 1.00 -0.01 C HETATM 612 C3 FWQ A 57 18.555 5.513 29.149 1.00 0.09 C HETATM 613 C4 FWQ A 57 18.817 4.150 29.139 1.00 -0.01 C HETATM 614 C5 FWQ A 57 19.222 3.540 30.341 1.00 -0.05 C HETATM 615 C6 FWQ A 57 19.396 4.316 31.504 1.00 0.03 C HETATM 616 S68 FWQ A 57 19.819 3.643 32.899 1.00 -0.17 S HETATM 617 O13 FWQ A 57 21.239 3.902 33.148 1.00 -0.48 O HETATM 618 O14 FWQ A 57 18.995 4.149 34.047 1.00 -0.48 O HETATM 619 O15 FWQ A 57 19.660 2.171 32.770 1.00 -0.48 O HETATM 620 H2 FWQ A 57 19.400 2.471 30.372 1.00 0.05 H HETATM 621 C15 FWQ A 57 18.435 3.315 27.919 1.00 0.01 C HETATM 622 C16 FWQ A 57 19.452 3.300 26.799 1.00 -0.01 C HETATM 623 C17 FWQ A 57 20.185 2.132 26.633 1.00 -0.05 C HETATM 624 C18 FWQ A 57 20.952 1.909 25.496 1.00 0.03 C HETATM 625 C19 FWQ A 57 21.027 2.887 24.494 1.00 -0.05 C HETATM 626 C20 FWQ A 57 20.217 4.028 24.605 1.00 -0.01 C HETATM 627 C21 FWQ A 57 19.465 4.234 25.757 1.00 0.09 C HETATM 628 O4 FWQ A 57 18.699 5.344 25.796 1.00 -0.34 O HETATM 629 H26 FWQ A 57 18.235 5.378 26.624 1.00 0.24 H HETATM 630 C29 FWQ A 57 20.303 5.173 23.601 1.00 0.01 C HETATM 631 C36 FWQ A 57 19.112 5.357 22.659 1.00 -0.01 C HETATM 632 C37 FWQ A 57 18.018 4.504 22.621 1.00 -0.05 C HETATM 633 C38 FWQ A 57 16.967 4.693 21.711 1.00 0.03 C HETATM 634 C39 FWQ A 57 17.034 5.782 20.843 1.00 -0.05 C HETATM 635 C40 FWQ A 57 18.088 6.692 20.915 1.00 -0.01 C HETATM 636 C41 FWQ A 57 19.155 6.433 21.770 1.00 0.09 C HETATM 637 O5 FWQ A 57 20.185 7.292 21.901 1.00 -0.34 O HETATM 638 H27 FWQ A 57 19.860 8.129 22.211 1.00 0.24 H HETATM 639 C43 FWQ A 57 18.162 7.815 19.901 1.00 0.01 C HETATM 640 C50 FWQ A 57 17.641 9.142 20.434 1.00 -0.01 C HETATM 641 C51 FWQ A 57 16.360 9.528 20.034 1.00 -0.05 C HETATM 642 C52 FWQ A 57 15.842 10.767 20.415 1.00 0.03 C HETATM 643 C53 FWQ A 57 16.640 11.643 21.142 1.00 -0.05 C HETATM 644 C54 FWQ A 57 17.934 11.289 21.501 1.00 -0.01 C HETATM 645 C55 FWQ A 57 18.455 10.054 21.108 1.00 0.09 C HETATM 646 O6 FWQ A 57 19.744 9.778 21.411 1.00 -0.34 O HETATM 647 H28 FWQ A 57 19.859 9.804 22.354 1.00 0.24 H HETATM 648 C72 FWQ A 57 18.792 12.278 22.254 1.00 0.01 C HETATM 649 C46 FWQ A 57 18.736 12.064 23.759 1.00 -0.01 C HETATM 650 C45 FWQ A 57 19.616 11.201 24.421 1.00 0.09 C HETATM 651 C44 FWQ A 57 19.541 11.035 25.800 1.00 -0.01 C HETATM 652 C14 FWQ A 57 20.484 10.018 26.445 1.00 0.01 C HETATM 653 C12 FWQ A 57 20.338 9.849 27.948 1.00 -0.01 C HETATM 654 C11 FWQ A 57 21.223 10.474 28.823 1.00 -0.05 C HETATM 655 C10 FWQ A 57 21.125 10.290 30.202 1.00 0.03 C HETATM 656 C9 FWQ A 57 20.213 9.353 30.704 1.00 -0.05 C HETATM 657 C8 FWQ A 57 19.354 8.695 29.813 1.00 -0.01 C HETATM 658 C7 FWQ A 57 18.303 7.750 30.350 1.00 0.01 C HETATM 659 H3 FWQ A 57 18.089 8.015 31.396 1.00 0.05 H HETATM 660 H4 FWQ A 57 17.388 7.860 29.750 1.00 0.05 H HETATM 661 C13 FWQ A 57 19.450 8.904 28.446 1.00 0.09 C HETATM 662 O2 FWQ A 57 18.527 8.408 27.605 1.00 -0.34 O HETATM 663 H24 FWQ A 57 17.987 7.777 28.066 1.00 0.24 H HETATM 664 H5 FWQ A 57 20.172 9.140 31.766 1.00 0.05 H HETATM 665 S67 FWQ A 57 22.043 11.143 31.200 1.00 -0.17 S HETATM 666 O10 FWQ A 57 23.168 11.748 30.459 1.00 -0.48 O HETATM 667 O11 FWQ A 57 21.223 12.201 31.833 1.00 -0.48 O HETATM 668 O12 FWQ A 57 22.577 10.289 32.278 1.00 -0.48 O HETATM 669 H6 FWQ A 57 22.002 11.115 28.425 1.00 0.05 H HETATM 670 H7 FWQ A 57 20.300 9.041 25.975 1.00 0.05 H HETATM 671 H8 FWQ A 57 21.517 10.336 26.239 1.00 0.05 H HETATM 672 C49 FWQ A 57 18.706 11.878 26.555 1.00 -0.05 C HETATM 673 C48 FWQ A 57 17.815 12.756 25.915 1.00 0.03 C HETATM 674 C47 FWQ A 57 17.914 12.902 24.525 1.00 -0.05 C HETATM 675 H19 FWQ A 57 17.343 13.680 24.031 1.00 0.05 H HETATM 676 S64 FWQ A 57 16.873 13.761 26.774 1.00 -0.17 S HETATM 677 O7 FWQ A 57 17.750 14.826 27.291 1.00 -0.48 O HETATM 678 O8 FWQ A 57 16.291 13.037 27.924 1.00 -0.48 O HETATM 679 O9 FWQ A 57 15.791 14.271 25.922 1.00 -0.48 O HETATM 680 H20 FWQ A 57 18.750 11.850 27.638 1.00 0.05 H HETATM 681 O1 FWQ A 57 20.531 10.431 23.761 1.00 -0.34 O HETATM 682 H23 FWQ A 57 20.079 9.847 23.163 1.00 0.24 H HETATM 683 H29 FWQ A 57 19.834 12.168 21.920 1.00 0.05 H HETATM 684 H30 FWQ A 57 18.440 13.295 22.028 1.00 0.05 H HETATM 685 H22 FWQ A 57 16.248 12.611 21.431 1.00 0.05 H HETATM 686 S71 FWQ A 57 14.325 11.158 20.082 1.00 -0.17 S HETATM 687 O22 FWQ A 57 13.843 12.163 21.057 1.00 -0.48 O HETATM 688 O23 FWQ A 57 13.474 9.953 20.170 1.00 -0.48 O HETATM 689 O24 FWQ A 57 14.259 11.711 18.709 1.00 -0.48 O HETATM 690 H21 FWQ A 57 15.763 8.860 19.423 1.00 0.05 H HETATM 691 H17 FWQ A 57 17.563 7.532 19.023 1.00 0.05 H HETATM 692 H18 FWQ A 57 19.212 7.947 19.602 1.00 0.05 H HETATM 693 H16 FWQ A 57 16.256 5.923 20.102 1.00 0.05 H HETATM 694 S70 FWQ A 57 15.766 3.624 21.599 1.00 -0.17 S HETATM 695 O19 FWQ A 57 16.276 2.476 20.818 1.00 -0.48 O HETATM 696 O20 FWQ A 57 14.608 4.176 20.874 1.00 -0.48 O HETATM 697 O21 FWQ A 57 15.356 3.189 22.944 1.00 -0.48 O HETATM 698 H13 FWQ A 57 17.974 3.670 23.312 1.00 0.05 H HETATM 699 H14 FWQ A 57 21.195 5.004 22.980 1.00 0.05 H HETATM 700 H15 FWQ A 57 20.424 6.106 24.171 1.00 0.05 H HETATM 701 H12 FWQ A 57 21.697 2.764 23.651 1.00 0.05 H HETATM 702 S69 FWQ A 57 21.855 0.577 25.433 1.00 -0.17 S HETATM 703 O16 FWQ A 57 23.270 0.975 25.399 1.00 -0.48 O HETATM 704 O17 FWQ A 57 21.557 -0.085 24.153 1.00 -0.48 O HETATM 705 O18 FWQ A 57 21.617 -0.266 26.624 1.00 -0.48 O HETATM 706 H11 FWQ A 57 20.158 1.376 27.409 1.00 0.05 H HETATM 707 H9 FWQ A 57 17.492 3.714 27.516 1.00 0.05 H HETATM 708 H10 FWQ A 57 18.282 2.278 28.252 1.00 0.05 H HETATM 709 O3 FWQ A 57 17.994 6.052 28.048 1.00 -0.34 O HETATM 710 H25 FWQ A 57 18.566 5.913 27.302 1.00 0.24 H HETATM 711 H1 FWQ A 57 19.366 6.289 32.349 1.00 0.05 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 68 67 367 CONECT 139 138 440 CONECT 282 281 541 CONECT 328 327 554 CONECT 367 68 366 CONECT 440 139 439 CONECT 533 532 554 CONECT 539 538 554 CONECT 541 282 540 CONECT 549 548 554 CONECT 554 328 533 539 549 CONECT 610 611 615 711 CONECT 611 610 612 658 CONECT 612 611 613 709 CONECT 613 612 614 621 CONECT 614 613 615 620 CONECT 615 610 614 616 CONECT 616 615 617 618 619 CONECT 617 616 CONECT 618 616 CONECT 619 616 CONECT 620 614 CONECT 621 613 622 707 708 CONECT 622 621 623 627 CONECT 623 622 624 706 CONECT 624 623 625 702 CONECT 625 624 626 701 CONECT 626 625 627 630 CONECT 627 622 626 628 CONECT 628 627 629 CONECT 629 628 CONECT 630 626 631 699 700 CONECT 631 630 632 636 CONECT 632 631 633 698 CONECT 633 632 634 694 CONECT 634 633 635 693 CONECT 635 634 636 639 CONECT 636 631 635 637 CONECT 637 636 638 CONECT 638 637 CONECT 639 635 640 691 692 CONECT 640 639 641 645 CONECT 641 640 642 690 CONECT 642 641 643 686 CONECT 643 642 644 685 CONECT 644 643 645 648 CONECT 645 640 644 646 CONECT 646 645 647 CONECT 647 646 CONECT 648 644 649 683 684 CONECT 649 648 650 674 CONECT 650 649 651 681 CONECT 651 650 652 672 CONECT 652 651 653 670 671 CONECT 653 652 654 661 CONECT 654 653 655 669 CONECT 655 654 656 665 CONECT 656 655 657 664 CONECT 657 656 658 661 CONECT 658 611 657 659 660 CONECT 659 658 CONECT 660 658 CONECT 661 653 657 662 CONECT 662 661 663 CONECT 663 662 CONECT 664 656 CONECT 665 655 666 667 668 CONECT 666 665 CONECT 667 665 CONECT 668 665 CONECT 669 654 CONECT 670 652 CONECT 671 652 CONECT 672 651 673 680 CONECT 673 672 674 676 CONECT 674 649 673 675 CONECT 675 674 CONECT 676 673 677 678 679 CONECT 677 676 CONECT 678 676 CONECT 679 676 CONECT 680 672 CONECT 681 650 682 CONECT 682 681 CONECT 683 648 CONECT 684 648 CONECT 685 643 CONECT 686 642 687 688 689 CONECT 687 686 CONECT 688 686 CONECT 689 686 CONECT 690 641 CONECT 691 639 CONECT 692 639 CONECT 693 634 CONECT 694 633 695 696 697 CONECT 695 694 CONECT 696 694 CONECT 697 694 CONECT 698 632 CONECT 699 630 CONECT 700 630 CONECT 701 625 CONECT 702 624 703 704 705 CONECT 703 702 CONECT 704 702 CONECT 705 702 CONECT 706 623 CONECT 707 621 CONECT 708 621 CONECT 709 612 710 CONECT 710 709 CONECT 711 610 MASTER 0 0 0 0 0 0 0 0 710 1 117 5 END
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Structure:
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Protein
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Related entries of code: 6hah
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6haj
RCSB PDB
PDBbind
55aa, >6HAJ_1|Chains... at 100%
6ha4
RCSB PDB
PDBbind
55aa, >6HA4_1|Chain... *
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
6hah
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PAF
Ligand Name
FWQ
EC.Number
E.C.-.-.-.-
Resolution
1.45(Å)
Affinity (Kd/Ki/IC50)
Kd=15.4uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Iucrj Vol. 6: pp. 238-247
Ligand Properties
Formula
C
4
2
H
4
8
O
2
4
S
6
Molecular Weight
1129.210
Exact Mass
1128.090
No. of atoms
120
No. of bonds
126
Polar Surface Area
637.32
LOGP Value
2.38 (
Computed with XLOGP3
)
11.27 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 6
No. of Hydrogen Bond Acceptors: 24
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 24
No. of Rings: 7
Canonical SMILES
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(O)(O)O)cc(c5)S(O)(O)O)O)cc(c4)S(O)(O)O)O)c3O)S(O)(O)O)S(O)(O)O)S(O)(O)O
InChI String
InChI=1S/C42H48O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-66H,1-6H2
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):
B6HWK0
Entrez Gene ID
NCBI Entrez Gene ID:
8315292
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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