Browse entries in the PDBbind-CN Database
HEADER 6HAJ_COMPLEX COMPND 6HAJ_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 55 ALA LYS TYR THR GLY LYS CYS THR LYS SER LYS ASN GLU SEQRES 2 B 55 CYS LYS TYR LYS ASN ASP ALA GLY LYS ASP THR PHE ILE SEQRES 3 B 55 LYS CYS PRO LYS PHE ASP ASN LYS LYS CYS THR LYS ASP SEQRES 4 B 55 ASN ASN LYS CYS THR VAL ASP THR TYR ASN ASN ALA VAL SEQRES 5 B 55 ASP CYS ASP HET EVB A 103 136 SSBOND 1 CYS B 7 CYS B 36 SSBOND 2 CYS B 14 CYS B 43 SSBOND 3 CYS B 28 CYS B 54 ATOM 1 N ALA B 1 2.412 12.188 -37.777 1.00 28.49 N ATOM 2 CA ALA B 1 3.182 11.096 -38.384 1.00 31.34 C ATOM 3 C ALA B 1 3.315 9.956 -37.382 1.00 30.59 C ATOM 4 O ALA B 1 3.025 10.141 -36.202 1.00 27.13 O ATOM 5 CB ALA B 1 4.566 11.586 -38.783 1.00 31.91 C ATOM 6 HN3 ALA B 1 2.905 12.527 -36.926 1.00 0.00 H ATOM 7 HN2 ALA B 1 1.467 11.841 -37.516 1.00 0.00 H ATOM 8 HN1 ALA B 1 2.320 12.967 -38.460 1.00 0.00 H ATOM 9 N LYS B 2 3.669 8.760 -37.862 1.00 26.57 N ATOM 10 CA LYS B 2 3.914 7.627 -36.989 1.00 26.99 C ATOM 11 C LYS B 2 5.385 7.252 -37.079 1.00 24.79 C ATOM 12 O LYS B 2 5.918 7.039 -38.178 1.00 22.98 O ATOM 13 CB LYS B 2 3.036 6.445 -37.389 1.00 32.21 C ATOM 14 CG LYS B 2 1.566 6.682 -37.054 1.00 50.65 C ATOM 15 CD LYS B 2 0.694 5.497 -37.440 1.00 65.55 C ATOM 16 CE LYS B 2 -0.781 5.807 -37.310 1.00 75.93 C ATOM 17 NZ LYS B 2 -1.203 5.931 -35.890 1.00 82.52 N ATOM 18 HZ1 LYS B 2 -1.014 5.036 -35.394 1.00 0.00 H ATOM 19 HZ2 LYS B 2 -0.669 6.699 -35.437 1.00 0.00 H ATOM 20 HZ3 LYS B 2 -2.220 6.144 -35.849 1.00 0.00 H ATOM 21 H LYS B 2 3.772 8.638 -38.890 1.00 0.00 H ATOM 22 N TYR B 3 6.067 7.233 -35.932 1.00 20.37 N ATOM 23 CA TYR B 3 7.471 6.849 -35.901 1.00 20.28 C ATOM 24 C TYR B 3 7.602 5.572 -35.081 1.00 22.04 C ATOM 25 O TYR B 3 6.816 5.366 -34.144 1.00 20.53 O ATOM 26 CB TYR B 3 8.285 7.928 -35.184 1.00 22.30 C ATOM 27 CG TYR B 3 8.544 9.148 -36.035 1.00 24.13 C ATOM 28 CD1 TYR B 3 9.578 9.166 -36.958 1.00 25.91 C ATOM 29 CD2 TYR B 3 7.779 10.296 -35.891 1.00 26.72 C ATOM 30 CE1 TYR B 3 9.914 10.325 -37.644 1.00 27.50 C ATOM 31 CE2 TYR B 3 8.052 11.441 -36.641 1.00 30.61 C ATOM 32 CZ TYR B 3 9.167 11.471 -37.464 1.00 29.90 C ATOM 33 OH TYR B 3 9.540 12.616 -38.115 1.00 32.02 O ATOM 34 HH TYR B 3 10.354 12.440 -38.650 1.00 0.00 H ATOM 35 H TYR B 3 5.588 7.496 -35.047 1.00 0.00 H ATOM 36 N THR B 4 8.654 4.787 -35.334 1.00 18.12 N ATOM 37 CA THR B 4 8.908 3.646 -34.476 1.00 20.34 C ATOM 38 C THR B 4 10.233 3.926 -33.800 1.00 22.04 C ATOM 39 O THR B 4 11.146 4.438 -34.464 1.00 23.06 O ATOM 40 CB THR B 4 8.948 2.358 -35.298 1.00 29.47 C ATOM 41 OG1 THR B 4 7.612 2.065 -35.739 1.00 33.90 O ATOM 42 CG2 THR B 4 9.520 1.178 -34.499 1.00 27.51 C ATOM 43 HG1 THR B 4 7.618 1.232 -36.274 1.00 0.00 H ATOM 44 H THR B 4 9.283 4.992 -36.137 1.00 0.00 H ATOM 45 N GLY B 5 10.321 3.633 -32.495 1.00 17.91 N ATOM 46 CA GLY B 5 11.550 3.867 -31.749 1.00 17.87 C ATOM 47 C GLY B 5 11.857 2.682 -30.855 1.00 21.62 C ATOM 48 O GLY B 5 11.346 1.572 -31.077 1.00 19.41 O ATOM 49 H GLY B 5 9.496 3.231 -32.006 1.00 0.00 H ATOM 50 N LYS B 6 12.654 2.911 -29.805 1.00 18.56 N ATOM 51 CA LYS B 6 12.969 1.850 -28.839 1.00 17.65 C ATOM 52 C LYS B 6 12.775 2.460 -27.469 1.00 19.08 C ATOM 53 O LYS B 6 13.110 3.634 -27.305 1.00 19.33 O ATOM 54 CB LYS B 6 14.430 1.381 -28.996 1.00 22.16 C ATOM 55 CG LYS B 6 14.663 0.652 -30.314 1.00 25.03 C ATOM 56 CD LYS B 6 16.104 0.175 -30.466 1.00 39.18 C ATOM 57 CE LYS B 6 16.264 -0.641 -31.723 1.00 58.34 C ATOM 58 NZ LYS B 6 17.644 -1.173 -31.867 1.00 75.28 N ATOM 59 HZ1 LYS B 6 18.317 -0.381 -31.904 1.00 0.00 H ATOM 60 HZ2 LYS B 6 17.867 -1.781 -31.053 1.00 0.00 H ATOM 61 HZ3 LYS B 6 17.711 -1.728 -32.744 1.00 0.00 H ATOM 62 H LYS B 6 13.059 3.859 -29.670 1.00 0.00 H ATOM 63 N CYS B 7 12.272 1.691 -26.484 1.00 18.67 N ATOM 64 CA CYS B 7 12.057 2.268 -25.147 1.00 17.48 C ATOM 65 C CYS B 7 13.038 1.701 -24.121 1.00 22.77 C ATOM 66 O CYS B 7 13.658 0.668 -24.361 1.00 23.99 O ATOM 67 CB CYS B 7 10.610 2.075 -24.695 1.00 19.35 C ATOM 68 SG CYS B 7 10.092 0.349 -24.493 1.00 23.43 S ATOM 69 H CYS B 7 12.037 0.695 -26.667 1.00 0.00 H ATOM 70 N THR B 8 13.235 2.437 -23.016 1.00 22.00 N ATOM 71 CA THR B 8 14.016 1.962 -21.881 1.00 22.47 C ATOM 72 C THR B 8 13.060 1.790 -20.697 1.00 23.71 C ATOM 73 O THR B 8 12.142 2.601 -20.509 1.00 23.34 O ATOM 74 CB THR B 8 15.154 2.909 -21.566 1.00 29.50 C ATOM 75 OG1 THR B 8 14.602 4.136 -21.134 1.00 33.91 O ATOM 76 CG2 THR B 8 16.030 3.150 -22.746 1.00 30.47 C ATOM 77 HG1 THR B 8 14.053 3.983 -20.325 1.00 0.00 H ATOM 78 H THR B 8 12.813 3.386 -22.968 1.00 0.00 H ATOM 79 N LYS B 9 13.233 0.698 -19.947 1.00 22.71 N ATOM 80 CA LYS B 9 12.294 0.280 -18.925 1.00 22.56 C ATOM 81 C LYS B 9 12.296 1.219 -17.704 1.00 32.59 C ATOM 82 O LYS B 9 11.234 1.720 -17.322 1.00 31.02 O ATOM 83 CB LYS B 9 12.602 -1.174 -18.509 1.00 25.28 C ATOM 84 CG LYS B 9 11.545 -1.774 -17.610 1.00 28.33 C ATOM 85 CD LYS B 9 11.724 -3.270 -17.390 1.00 40.25 C ATOM 86 CE LYS B 9 10.489 -3.905 -16.780 1.00 40.84 C ATOM 87 NZ LYS B 9 10.491 -5.394 -16.905 1.00 35.62 N ATOM 88 HZ1 LYS B 9 10.523 -5.656 -17.911 1.00 0.00 H ATOM 89 HZ2 LYS B 9 11.325 -5.780 -16.418 1.00 0.00 H ATOM 90 HZ3 LYS B 9 9.626 -5.778 -16.473 1.00 0.00 H ATOM 91 H LYS B 9 14.083 0.120 -20.104 1.00 0.00 H ATOM 92 N SER B 10 13.480 1.409 -17.064 1.00 32.54 N ATOM 93 CA SER B 10 13.588 2.241 -15.862 1.00 33.58 C ATOM 94 C SER B 10 13.016 3.639 -16.090 1.00 34.56 C ATOM 95 O SER B 10 12.099 4.035 -15.373 1.00 36.02 O ATOM 96 CB SER B 10 15.040 2.338 -15.396 1.00 37.92 C ATOM 97 OG SER B 10 15.529 1.071 -14.988 1.00 47.70 O ATOM 98 HG SER B 10 15.481 0.439 -15.749 1.00 0.00 H ATOM 99 H SER B 10 14.335 0.950 -17.438 1.00 0.00 H ATOM 100 N LYS B 11 13.472 4.337 -17.143 1.00 31.69 N ATOM 101 CA LYS B 11 12.996 5.686 -17.453 1.00 28.16 C ATOM 102 C LYS B 11 11.612 5.646 -18.112 1.00 26.09 C ATOM 103 O LYS B 11 10.928 6.671 -18.157 1.00 25.23 O ATOM 104 CB LYS B 11 13.984 6.416 -18.378 1.00 32.49 C ATOM 105 CG LYS B 11 13.950 7.933 -18.195 1.00 42.80 C ATOM 106 CD LYS B 11 15.240 8.580 -18.654 1.00 49.15 C ATOM 107 CE LYS B 11 15.162 10.087 -18.718 1.00 61.61 C ATOM 108 NZ LYS B 11 14.932 10.745 -17.399 1.00 66.97 N ATOM 109 HZ1 LYS B 11 14.033 10.409 -16.998 1.00 0.00 H ATOM 110 HZ2 LYS B 11 15.712 10.507 -16.753 1.00 0.00 H ATOM 111 HZ3 LYS B 11 14.891 11.776 -17.530 1.00 0.00 H ATOM 112 H LYS B 11 14.189 3.904 -17.760 1.00 0.00 H ATOM 113 N ASN B 12 11.204 4.465 -18.621 1.00 21.32 N ATOM 114 CA ASN B 12 9.880 4.316 -19.233 1.00 21.86 C ATOM 115 C ASN B 12 9.691 5.397 -20.274 1.00 21.47 C ATOM 116 O ASN B 12 8.671 6.094 -20.296 1.00 23.30 O ATOM 117 CB ASN B 12 8.748 4.389 -18.199 1.00 19.66 C ATOM 118 CG ASN B 12 7.473 3.785 -18.741 1.00 28.79 C ATOM 119 OD1 ASN B 12 7.481 2.975 -19.679 1.00 24.94 O ATOM 120 ND2 ASN B 12 6.349 4.197 -18.205 1.00 23.47 N ATOM 121 HD22 ASN B 12 6.367 4.877 -17.419 1.00 0.00 H ATOM 122 HD21 ASN B 12 5.440 3.843 -18.566 1.00 0.00 H ATOM 123 H ASN B 12 11.841 3.644 -18.578 1.00 0.00 H ATOM 124 N GLU B 13 10.636 5.452 -21.218 1.00 20.90 N ATOM 125 CA GLU B 13 10.635 6.468 -22.246 1.00 21.64 C ATOM 126 C GLU B 13 10.891 5.837 -23.593 1.00 23.07 C ATOM 127 O GLU B 13 11.668 4.891 -23.691 1.00 18.79 O ATOM 128 CB GLU B 13 11.733 7.487 -21.932 1.00 25.23 C ATOM 129 CG GLU B 13 11.497 8.869 -22.483 1.00 39.86 C ATOM 130 CD GLU B 13 12.420 9.858 -21.806 1.00 64.69 C ATOM 131 OE1 GLU B 13 13.650 9.618 -21.824 1.00 38.59 O ATOM 132 OE2 GLU B 13 11.905 10.770 -21.119 1.00 46.87 O ATOM 133 H GLU B 13 11.396 4.742 -21.213 1.00 0.00 H ATOM 134 N CYS B 14 10.246 6.386 -24.650 1.00 19.21 N ATOM 135 CA CYS B 14 10.443 5.947 -26.036 1.00 17.99 C ATOM 136 C CYS B 14 11.422 6.913 -26.679 1.00 22.84 C ATOM 137 O CYS B 14 11.146 8.111 -26.658 1.00 21.42 O ATOM 138 CB CYS B 14 9.114 5.977 -26.776 1.00 17.46 C ATOM 139 SG CYS B 14 9.213 5.508 -28.513 1.00 20.72 S ATOM 140 H CYS B 14 9.575 7.160 -24.469 1.00 0.00 H ATOM 141 N LYS B 15 12.459 6.403 -27.388 1.00 17.52 N ATOM 142 CA LYS B 15 13.385 7.273 -28.112 1.00 17.83 C ATOM 143 C LYS B 15 13.239 6.951 -29.580 1.00 19.12 C ATOM 144 O LYS B 15 13.402 5.778 -29.948 1.00 18.22 O ATOM 145 CB LYS B 15 14.846 6.994 -27.664 1.00 18.99 C ATOM 146 CG LYS B 15 15.860 7.854 -28.409 1.00 23.29 C ATOM 147 CD LYS B 15 17.309 7.537 -27.987 1.00 30.71 C ATOM 148 CE LYS B 15 17.830 6.304 -28.671 1.00 42.68 C ATOM 149 NZ LYS B 15 19.297 6.120 -28.454 1.00 53.84 N ATOM 150 HZ1 LYS B 15 19.808 6.943 -28.833 1.00 0.00 H ATOM 151 HZ2 LYS B 15 19.487 6.032 -27.435 1.00 0.00 H ATOM 152 HZ3 LYS B 15 19.613 5.258 -28.943 1.00 0.00 H ATOM 153 H LYS B 15 12.599 5.373 -27.418 1.00 0.00 H ATOM 154 N TYR B 16 12.922 7.942 -30.424 1.00 17.79 N ATOM 155 CA TYR B 16 12.848 7.687 -31.849 1.00 20.29 C ATOM 156 C TYR B 16 13.614 8.751 -32.596 1.00 23.34 C ATOM 157 O TYR B 16 13.789 9.850 -32.084 1.00 19.96 O ATOM 158 CB TYR B 16 11.393 7.702 -32.315 1.00 21.29 C ATOM 159 CG TYR B 16 10.736 9.068 -32.195 1.00 20.18 C ATOM 160 CD1 TYR B 16 10.197 9.499 -30.990 1.00 20.04 C ATOM 161 CD2 TYR B 16 10.593 9.897 -33.303 1.00 20.28 C ATOM 162 CE1 TYR B 16 9.463 10.688 -30.906 1.00 23.32 C ATOM 163 CE2 TYR B 16 9.862 11.086 -33.233 1.00 20.11 C ATOM 164 CZ TYR B 16 9.339 11.505 -32.020 1.00 22.52 C ATOM 165 OH TYR B 16 8.672 12.723 -31.961 1.00 24.39 O ATOM 166 HH TYR B 16 8.359 12.882 -31.035 1.00 0.00 H ATOM 167 H TYR B 16 12.729 8.895 -30.056 1.00 0.00 H ATOM 168 N LYS B 17 13.967 8.470 -33.855 1.00 23.71 N ATOM 169 CA LYS B 17 14.649 9.455 -34.675 1.00 22.39 C ATOM 170 C LYS B 17 13.611 10.153 -35.543 1.00 26.30 C ATOM 171 O LYS B 17 12.846 9.481 -36.234 1.00 24.19 O ATOM 172 CB LYS B 17 15.715 8.775 -35.551 1.00 26.03 C ATOM 173 CG LYS B 17 16.946 8.377 -34.762 1.00 29.30 C ATOM 174 CD LYS B 17 18.166 8.135 -35.654 1.00 42.80 C ATOM 175 CE LYS B 17 19.443 8.083 -34.836 1.00 54.17 C ATOM 176 NZ LYS B 17 20.662 8.165 -35.686 1.00 57.07 N ATOM 177 HZ1 LYS B 17 20.673 7.367 -36.352 1.00 0.00 H ATOM 178 HZ2 LYS B 17 20.654 9.060 -36.216 1.00 0.00 H ATOM 179 HZ3 LYS B 17 21.508 8.126 -35.082 1.00 0.00 H ATOM 180 H LYS B 17 13.750 7.533 -34.252 1.00 0.00 H ATOM 181 N ASN B 18 13.556 11.496 -35.520 1.00 22.05 N ATOM 182 CA ASN B 18 12.617 12.189 -36.382 1.00 21.95 C ATOM 183 C ASN B 18 13.182 12.248 -37.817 1.00 28.76 C ATOM 184 O ASN B 18 14.239 11.689 -38.056 1.00 27.42 O ATOM 185 CB ASN B 18 12.261 13.566 -35.828 1.00 24.25 C ATOM 186 CG ASN B 18 13.383 14.577 -35.874 1.00 30.45 C ATOM 187 OD1 ASN B 18 14.415 14.384 -36.547 1.00 24.30 O ATOM 188 ND2 ASN B 18 13.172 15.710 -35.173 1.00 30.24 N ATOM 189 HD22 ASN B 18 12.296 15.827 -34.626 1.00 0.00 H ATOM 190 HD21 ASN B 18 13.886 16.466 -35.180 1.00 0.00 H ATOM 191 H ASN B 18 14.182 12.035 -34.888 1.00 0.00 H ATOM 192 N ASP B 19 12.500 12.914 -38.758 1.00 28.92 N ATOM 193 CA ASP B 19 12.974 12.904 -40.149 1.00 30.52 C ATOM 194 C ASP B 19 14.249 13.723 -40.397 1.00 35.73 C ATOM 195 O ASP B 19 14.947 13.501 -41.401 1.00 37.72 O ATOM 196 CB ASP B 19 11.859 13.329 -41.117 1.00 34.28 C ATOM 197 CG ASP B 19 10.776 12.271 -41.293 1.00 44.13 C ATOM 198 OD1 ASP B 19 11.025 11.096 -40.936 1.00 44.19 O ATOM 199 OD2 ASP B 19 9.714 12.601 -41.846 1.00 43.36 O ATOM 200 H ASP B 19 11.637 13.437 -38.505 1.00 0.00 H ATOM 201 N ALA B 20 14.603 14.609 -39.470 1.00 28.97 N ATOM 202 CA ALA B 20 15.878 15.323 -39.554 1.00 31.13 C ATOM 203 C ALA B 20 17.042 14.410 -39.004 1.00 29.42 C ATOM 204 O ALA B 20 18.212 14.697 -39.228 1.00 29.91 O ATOM 205 CB ALA B 20 15.803 16.609 -38.753 1.00 32.45 C ATOM 206 H ALA B 20 13.963 14.798 -38.672 1.00 0.00 H ATOM 207 N GLY B 21 16.687 13.301 -38.371 1.00 28.71 N ATOM 208 CA GLY B 21 17.657 12.386 -37.786 1.00 27.23 C ATOM 209 C GLY B 21 17.892 12.675 -36.317 1.00 26.99 C ATOM 210 O GLY B 21 18.811 12.108 -35.720 1.00 26.23 O ATOM 211 H GLY B 21 15.675 13.075 -38.289 1.00 0.00 H ATOM 212 N LYS B 22 17.041 13.520 -35.696 1.00 22.75 N ATOM 213 CA LYS B 22 17.217 13.867 -34.289 1.00 21.38 C ATOM 214 C LYS B 22 16.507 12.885 -33.371 1.00 23.00 C ATOM 215 O LYS B 22 15.281 12.770 -33.435 1.00 22.65 O ATOM 216 CB LYS B 22 16.701 15.300 -34.009 1.00 26.18 C ATOM 217 CG LYS B 22 17.165 15.851 -32.658 1.00 36.34 C ATOM 218 CD LYS B 22 16.498 17.188 -32.269 1.00 36.10 C ATOM 219 CE LYS B 22 15.106 17.021 -31.702 1.00 42.41 C ATOM 220 NZ LYS B 22 15.113 16.693 -30.247 1.00 38.45 N ATOM 221 HZ1 LYS B 22 15.628 15.802 -30.096 1.00 0.00 H ATOM 222 HZ2 LYS B 22 15.582 17.459 -29.722 1.00 0.00 H ATOM 223 HZ3 LYS B 22 14.134 16.590 -29.911 1.00 0.00 H ATOM 224 H LYS B 22 16.248 13.930 -36.229 1.00 0.00 H ATOM 225 N ASP B 23 17.234 12.338 -32.364 1.00 20.17 N ATOM 226 CA ASP B 23 16.658 11.499 -31.324 1.00 19.84 C ATOM 227 C ASP B 23 15.703 12.343 -30.502 1.00 23.43 C ATOM 228 O ASP B 23 16.040 13.457 -30.094 1.00 20.44 O ATOM 229 CB ASP B 23 17.757 10.931 -30.401 1.00 21.43 C ATOM 230 CG ASP B 23 18.565 9.834 -31.060 1.00 29.85 C ATOM 231 OD1 ASP B 23 18.051 9.214 -32.005 1.00 27.46 O ATOM 232 OD2 ASP B 23 19.750 9.640 -30.668 1.00 30.82 O ATOM 233 H ASP B 23 18.256 12.528 -32.334 1.00 0.00 H ATOM 234 N THR B 24 14.489 11.854 -30.350 1.00 19.97 N ATOM 235 CA THR B 24 13.444 12.579 -29.656 1.00 20.83 C ATOM 236 C THR B 24 12.890 11.640 -28.607 1.00 22.71 C ATOM 237 O THR B 24 12.830 10.430 -28.851 1.00 18.83 O ATOM 238 CB THR B 24 12.382 13.008 -30.675 1.00 23.89 C ATOM 239 OG1 THR B 24 13.031 13.763 -31.703 1.00 21.20 O ATOM 240 CG2 THR B 24 11.275 13.833 -30.065 1.00 24.80 C ATOM 241 HG1 THR B 24 13.717 13.200 -32.141 1.00 0.00 H ATOM 242 H THR B 24 14.273 10.915 -30.742 1.00 0.00 H ATOM 243 N PHE B 25 12.519 12.192 -27.436 1.00 23.35 N ATOM 244 CA PHE B 25 12.070 11.363 -26.331 1.00 25.23 C ATOM 245 C PHE B 25 10.641 11.669 -25.981 1.00 27.16 C ATOM 246 O PHE B 25 10.223 12.829 -25.970 1.00 25.97 O ATOM 247 CB PHE B 25 12.961 11.550 -25.104 1.00 27.46 C ATOM 248 CG PHE B 25 14.381 11.099 -25.354 1.00 28.84 C ATOM 249 CD1 PHE B 25 15.292 11.935 -25.981 1.00 33.04 C ATOM 250 CD2 PHE B 25 14.783 9.813 -25.042 1.00 28.97 C ATOM 251 CE1 PHE B 25 16.605 11.523 -26.198 1.00 32.87 C ATOM 252 CE2 PHE B 25 16.079 9.381 -25.322 1.00 32.99 C ATOM 253 CZ PHE B 25 16.976 10.235 -25.912 1.00 32.37 C ATOM 254 H PHE B 25 12.554 13.225 -27.321 1.00 0.00 H ATOM 255 N ILE B 26 9.885 10.624 -25.663 1.00 21.03 N ATOM 256 CA ILE B 26 8.500 10.823 -25.247 1.00 19.61 C ATOM 257 C ILE B 26 8.159 9.740 -24.251 1.00 21.79 C ATOM 258 O ILE B 26 8.493 8.573 -24.472 1.00 22.18 O ATOM 259 CB ILE B 26 7.534 10.833 -26.453 1.00 24.65 C ATOM 260 CG1 ILE B 26 6.081 11.149 -26.000 1.00 27.66 C ATOM 261 CG2 ILE B 26 7.577 9.509 -27.247 1.00 23.15 C ATOM 262 CD1 ILE B 26 5.106 11.221 -27.204 1.00 23.10 C ATOM 263 H ILE B 26 10.280 9.663 -25.710 1.00 0.00 H ATOM 264 N LYS B 27 7.684 10.151 -23.084 1.00 19.74 N ATOM 265 CA LYS B 27 7.423 9.180 -22.018 1.00 18.70 C ATOM 266 C LYS B 27 6.329 8.206 -22.412 1.00 17.95 C ATOM 267 O LYS B 27 5.286 8.621 -22.966 1.00 20.04 O ATOM 268 CB LYS B 27 7.030 9.903 -20.720 1.00 19.93 C ATOM 269 CG LYS B 27 8.198 10.707 -20.165 1.00 29.43 C ATOM 270 CD LYS B 27 7.991 11.049 -18.698 1.00 39.35 C ATOM 271 CE LYS B 27 8.987 12.063 -18.155 1.00 53.59 C ATOM 272 NZ LYS B 27 8.878 13.412 -18.778 1.00 55.71 N ATOM 273 HZ1 LYS B 27 9.045 13.334 -19.802 1.00 0.00 H ATOM 274 HZ2 LYS B 27 7.926 13.795 -18.609 1.00 0.00 H ATOM 275 HZ3 LYS B 27 9.587 14.045 -18.357 1.00 0.00 H ATOM 276 H LYS B 27 7.497 11.162 -22.925 1.00 0.00 H ATOM 277 N CYS B 28 6.510 6.921 -22.035 1.00 17.59 N ATOM 278 CA CYS B 28 5.487 5.917 -22.238 1.00 17.05 C ATOM 279 C CYS B 28 4.416 6.167 -21.189 1.00 19.86 C ATOM 280 O CYS B 28 4.752 6.486 -20.047 1.00 22.10 O ATOM 281 CB CYS B 28 6.052 4.513 -22.062 1.00 18.90 C ATOM 282 SG CYS B 28 7.456 4.122 -23.149 1.00 21.08 S ATOM 283 H CYS B 28 7.408 6.646 -21.587 1.00 0.00 H ATOM 284 N PRO B 29 3.210 5.668 -21.418 1.00 22.97 N ATOM 285 CA PRO B 29 2.218 5.712 -20.330 1.00 24.77 C ATOM 286 C PRO B 29 2.635 4.814 -19.169 1.00 26.69 C ATOM 287 O PRO B 29 3.363 3.828 -19.381 1.00 26.10 O ATOM 288 CB PRO B 29 0.929 5.232 -21.003 1.00 26.16 C ATOM 289 CG PRO B 29 1.112 5.571 -22.451 1.00 31.50 C ATOM 290 CD PRO B 29 2.589 5.333 -22.712 1.00 26.77 C ATOM 291 N LYS B 30 2.227 5.156 -17.925 1.00 27.46 N ATOM 292 CA LYS B 30 2.750 4.443 -16.748 1.00 28.96 C ATOM 293 C LYS B 30 2.013 3.164 -16.388 1.00 36.70 C ATOM 294 O LYS B 30 2.527 2.383 -15.575 1.00 34.11 O ATOM 295 CB LYS B 30 2.767 5.375 -15.525 1.00 34.94 C ATOM 296 CG LYS B 30 4.078 6.096 -15.375 1.00 33.06 C ATOM 297 CD LYS B 30 4.154 6.880 -14.081 1.00 39.86 C ATOM 298 CE LYS B 30 5.437 7.675 -14.014 1.00 48.62 C ATOM 299 NZ LYS B 30 6.554 6.860 -13.466 1.00 56.05 N ATOM 300 HZ1 LYS B 30 6.312 6.543 -12.506 1.00 0.00 H ATOM 301 HZ2 LYS B 30 6.710 6.033 -14.077 1.00 0.00 H ATOM 302 HZ3 LYS B 30 7.419 7.437 -13.434 1.00 0.00 H ATOM 303 H LYS B 30 1.540 5.927 -17.800 1.00 0.00 H ATOM 304 N PHE B 31 0.844 2.924 -16.994 1.00 40.76 N ATOM 305 CA PHE B 31 -0.021 1.814 -16.588 1.00 46.75 C ATOM 306 C PHE B 31 0.598 0.437 -16.897 1.00 56.73 C ATOM 307 O PHE B 31 1.446 -0.007 -16.126 1.00 58.95 O ATOM 308 CB PHE B 31 -1.439 1.986 -17.168 1.00 50.10 C ATOM 309 CG PHE B 31 -2.530 1.256 -16.416 1.00 53.49 C ATOM 310 CD1 PHE B 31 -3.301 1.917 -15.470 1.00 58.96 C ATOM 311 CD2 PHE B 31 -2.911 -0.023 -16.787 1.00 56.13 C ATOM 312 CE1 PHE B 31 -4.375 1.281 -14.854 1.00 61.45 C ATOM 313 CE2 PHE B 31 -4.009 -0.642 -16.198 1.00 61.43 C ATOM 314 CZ PHE B 31 -4.733 0.013 -15.234 1.00 61.24 C ATOM 315 H PHE B 31 0.542 3.542 -17.774 1.00 0.00 H ATOM 316 N ASP B 32 0.209 -0.239 -17.991 1.00 54.04 N ATOM 317 CA ASP B 32 0.699 -1.606 -18.245 1.00 53.28 C ATOM 318 C ASP B 32 0.698 -1.962 -19.730 1.00 53.37 C ATOM 319 O ASP B 32 1.679 -2.506 -20.232 1.00 51.62 O ATOM 320 CB ASP B 32 -0.145 -2.630 -17.469 1.00 55.66 C ATOM 321 CG ASP B 32 0.052 -2.576 -15.967 1.00 68.11 C ATOM 322 OD1 ASP B 32 1.207 -2.743 -15.513 1.00 68.18 O ATOM 323 OD2 ASP B 32 -0.945 -2.345 -15.245 1.00 76.53 O ATOM 324 H ASP B 32 -0.445 0.207 -18.666 1.00 0.00 H ATOM 325 N ASN B 33 -0.438 -1.758 -20.398 1.00 49.42 N ATOM 326 CA ASN B 33 -0.592 -2.077 -21.817 1.00 48.48 C ATOM 327 C ASN B 33 0.312 -1.198 -22.692 1.00 50.19 C ATOM 328 O ASN B 33 0.772 -1.652 -23.738 1.00 55.57 O ATOM 329 CB ASN B 33 -2.071 -1.933 -22.224 1.00 55.06 C ATOM 330 CG ASN B 33 -2.376 -2.098 -23.695 1.00 91.84 C ATOM 331 OD1 ASN B 33 -3.239 -1.401 -24.244 1.00 89.33 O ATOM 332 ND2 ASN B 33 -1.749 -3.070 -24.353 1.00 82.02 N ATOM 333 HD22 ASN B 33 -1.027 -3.643 -23.871 1.00 0.00 H ATOM 334 HD21 ASN B 33 -1.981 -3.257 -25.349 1.00 0.00 H ATOM 335 H ASN B 33 -1.250 -1.355 -19.888 1.00 0.00 H ATOM 336 N LYS B 34 0.636 0.021 -22.231 1.00 39.28 N ATOM 337 CA LYS B 34 1.454 0.941 -23.016 1.00 36.95 C ATOM 338 C LYS B 34 2.776 1.326 -22.329 1.00 28.06 C ATOM 339 O LYS B 34 3.560 2.057 -22.948 1.00 32.28 O ATOM 340 CB LYS B 34 0.620 2.186 -23.369 1.00 42.32 C ATOM 341 CG LYS B 34 -0.662 1.826 -24.121 1.00 58.07 C ATOM 342 CD LYS B 34 -1.183 2.958 -24.996 1.00 66.95 C ATOM 343 CE LYS B 34 -2.212 2.461 -25.987 1.00 76.95 C ATOM 344 NZ LYS B 34 -2.667 3.540 -26.904 1.00 88.43 N ATOM 345 HZ1 LYS B 34 -3.094 4.308 -26.348 1.00 0.00 H ATOM 346 HZ2 LYS B 34 -1.853 3.907 -27.436 1.00 0.00 H ATOM 347 HZ3 LYS B 34 -3.371 3.156 -27.566 1.00 0.00 H ATOM 348 H LYS B 34 0.296 0.316 -21.293 1.00 0.00 H ATOM 349 N LYS B 35 3.085 0.765 -21.141 1.00 24.09 N ATOM 350 CA LYS B 35 4.400 1.012 -20.496 1.00 26.71 C ATOM 351 C LYS B 35 5.543 0.145 -21.097 1.00 24.63 C ATOM 352 O LYS B 35 5.294 -0.978 -21.502 1.00 26.30 O ATOM 353 CB LYS B 35 4.326 0.804 -18.975 1.00 29.75 C ATOM 354 CG LYS B 35 4.545 -0.626 -18.496 1.00 38.75 C ATOM 355 CD LYS B 35 4.452 -0.735 -16.964 1.00 48.80 C ATOM 356 CE LYS B 35 5.470 -1.685 -16.375 1.00 63.08 C ATOM 357 NZ LYS B 35 6.791 -1.033 -16.176 1.00 72.92 N ATOM 358 HZ1 LYS B 35 7.152 -0.697 -17.092 1.00 0.00 H ATOM 359 HZ2 LYS B 35 6.684 -0.227 -15.527 1.00 0.00 H ATOM 360 HZ3 LYS B 35 7.458 -1.720 -15.771 1.00 0.00 H ATOM 361 H LYS B 35 2.391 0.150 -20.670 1.00 0.00 H ATOM 362 N CYS B 36 6.804 0.619 -21.023 1.00 17.64 N ATOM 363 CA CYS B 36 7.945 -0.143 -21.569 1.00 19.14 C ATOM 364 C CYS B 36 8.193 -1.353 -20.688 1.00 20.53 C ATOM 365 O CYS B 36 8.357 -1.165 -19.483 1.00 20.62 O ATOM 366 CB CYS B 36 9.185 0.732 -21.638 1.00 20.40 C ATOM 367 SG CYS B 36 10.576 -0.046 -22.515 1.00 23.05 S ATOM 368 H CYS B 36 6.976 1.540 -20.572 1.00 0.00 H ATOM 369 N THR B 37 8.270 -2.584 -21.249 1.00 17.35 N ATOM 370 CA THR B 37 8.441 -3.755 -20.392 1.00 19.02 C ATOM 371 C THR B 37 9.876 -4.305 -20.420 1.00 22.91 C ATOM 372 O THR B 37 10.198 -5.185 -19.632 1.00 26.99 O ATOM 373 CB THR B 37 7.423 -4.845 -20.730 1.00 23.49 C ATOM 374 OG1 THR B 37 7.584 -5.245 -22.098 1.00 24.02 O ATOM 375 CG2 THR B 37 5.988 -4.409 -20.449 1.00 28.34 C ATOM 376 HG1 THR B 37 7.439 -4.464 -22.688 1.00 0.00 H ATOM 377 H THR B 37 8.208 -2.694 -22.281 1.00 0.00 H ATOM 378 N LYS B 38 10.732 -3.783 -21.306 1.00 20.44 N ATOM 379 CA LYS B 38 12.118 -4.235 -21.386 1.00 20.63 C ATOM 380 C LYS B 38 12.955 -3.242 -22.193 1.00 23.06 C ATOM 381 O LYS B 38 12.480 -2.700 -23.211 1.00 21.06 O ATOM 382 CB LYS B 38 12.177 -5.615 -22.066 1.00 24.33 C ATOM 383 CG LYS B 38 13.515 -6.327 -21.869 1.00 29.01 C ATOM 384 CD LYS B 38 13.482 -7.757 -22.363 1.00 34.22 C ATOM 385 CE LYS B 38 13.353 -7.859 -23.868 1.00 31.42 C ATOM 386 NZ LYS B 38 13.585 -9.248 -24.339 1.00 33.51 N ATOM 387 HZ1 LYS B 38 14.543 -9.549 -24.068 1.00 0.00 H ATOM 388 HZ2 LYS B 38 12.885 -9.882 -23.904 1.00 0.00 H ATOM 389 HZ3 LYS B 38 13.489 -9.282 -25.374 1.00 0.00 H ATOM 390 H LYS B 38 10.402 -3.038 -21.953 1.00 0.00 H ATOM 391 N ASP B 39 14.213 -3.003 -21.759 1.00 22.84 N ATOM 392 CA ASP B 39 15.084 -2.105 -22.520 1.00 23.70 C ATOM 393 C ASP B 39 15.133 -2.555 -23.974 1.00 21.99 C ATOM 394 O ASP B 39 15.291 -3.752 -24.232 1.00 23.10 O ATOM 395 CB ASP B 39 16.514 -2.096 -21.953 1.00 26.06 C ATOM 396 CG ASP B 39 16.685 -1.238 -20.721 1.00 32.90 C ATOM 397 OD1 ASP B 39 15.730 -0.494 -20.372 1.00 29.87 O ATOM 398 OD2 ASP B 39 17.802 -1.239 -20.152 1.00 29.12 O ATOM 399 H ASP B 39 14.560 -3.455 -20.889 1.00 0.00 H ATOM 400 N ASN B 40 15.074 -1.583 -24.906 1.00 20.42 N ATOM 401 CA ASN B 40 15.199 -1.780 -26.350 1.00 20.59 C ATOM 402 C ASN B 40 13.949 -2.369 -26.983 1.00 21.56 C ATOM 403 O ASN B 40 13.956 -2.640 -28.181 1.00 22.36 O ATOM 404 CB ASN B 40 16.448 -2.582 -26.716 1.00 24.78 C ATOM 405 CG ASN B 40 17.700 -1.837 -26.320 1.00 47.45 C ATOM 406 OD1 ASN B 40 17.833 -0.620 -26.574 1.00 36.05 O ATOM 407 ND2 ASN B 40 18.592 -2.511 -25.609 1.00 37.91 N ATOM 408 HD22 ASN B 40 18.447 -3.523 -25.418 1.00 0.00 H ATOM 409 HD21 ASN B 40 19.437 -2.028 -25.242 1.00 0.00 H ATOM 410 H ASN B 40 14.927 -0.610 -24.570 1.00 0.00 H ATOM 411 N ASN B 41 12.847 -2.499 -26.226 1.00 18.26 N ATOM 412 CA ASN B 41 11.607 -2.896 -26.886 1.00 18.98 C ATOM 413 C ASN B 41 11.148 -1.820 -27.862 1.00 22.49 C ATOM 414 O ASN B 41 11.586 -0.662 -27.786 1.00 21.05 O ATOM 415 CB ASN B 41 10.488 -3.167 -25.884 1.00 19.43 C ATOM 416 CG ASN B 41 10.489 -4.570 -25.317 1.00 27.56 C ATOM 417 OD1 ASN B 41 11.385 -5.379 -25.606 1.00 21.14 O ATOM 418 ND2 ASN B 41 9.532 -4.848 -24.428 1.00 23.33 N ATOM 419 HD22 ASN B 41 8.799 -4.141 -24.215 1.00 0.00 H ATOM 420 HD21 ASN B 41 9.519 -5.771 -23.949 1.00 0.00 H ATOM 421 H ASN B 41 12.876 -2.322 -25.202 1.00 0.00 H ATOM 422 N LYS B 42 10.287 -2.204 -28.795 1.00 19.47 N ATOM 423 CA LYS B 42 9.766 -1.267 -29.783 1.00 20.55 C ATOM 424 C LYS B 42 8.753 -0.349 -29.130 1.00 21.38 C ATOM 425 O LYS B 42 8.104 -0.726 -28.155 1.00 20.64 O ATOM 426 CB LYS B 42 9.077 -2.020 -30.933 1.00 22.54 C ATOM 427 CG LYS B 42 10.051 -2.757 -31.856 1.00 41.05 C ATOM 428 CD LYS B 42 11.074 -1.809 -32.508 1.00 49.77 C ATOM 429 CE LYS B 42 11.903 -2.483 -33.582 1.00 55.65 C ATOM 430 NZ LYS B 42 11.068 -2.967 -34.711 1.00 61.36 N ATOM 431 HZ1 LYS B 42 10.374 -3.656 -34.357 1.00 0.00 H ATOM 432 HZ2 LYS B 42 10.570 -2.162 -35.142 1.00 0.00 H ATOM 433 HZ3 LYS B 42 11.677 -3.421 -35.421 1.00 0.00 H ATOM 434 H LYS B 42 9.976 -3.196 -28.822 1.00 0.00 H ATOM 435 N CYS B 43 8.611 0.859 -29.681 1.00 17.54 N ATOM 436 CA CYS B 43 7.560 1.771 -29.260 1.00 16.47 C ATOM 437 C CYS B 43 7.133 2.558 -30.481 1.00 21.54 C ATOM 438 O CYS B 43 7.928 2.695 -31.425 1.00 21.21 O ATOM 439 CB CYS B 43 8.010 2.670 -28.113 1.00 19.55 C ATOM 440 SG CYS B 43 9.609 3.493 -28.357 1.00 21.62 S ATOM 441 H CYS B 43 9.269 1.155 -30.430 1.00 0.00 H ATOM 442 N THR B 44 5.831 2.947 -30.541 1.00 21.21 N ATOM 443 CA THR B 44 5.324 3.617 -31.728 1.00 22.17 C ATOM 444 C THR B 44 4.806 4.965 -31.283 1.00 25.68 C ATOM 445 O THR B 44 4.061 5.029 -30.297 1.00 24.72 O ATOM 446 CB THR B 44 4.238 2.750 -32.412 1.00 30.78 C ATOM 447 OG1 THR B 44 4.797 1.471 -32.728 1.00 34.76 O ATOM 448 CG2 THR B 44 3.729 3.376 -33.704 1.00 32.93 C ATOM 449 HG1 THR B 44 5.102 1.031 -31.895 1.00 0.00 H ATOM 450 H THR B 44 5.197 2.765 -29.737 1.00 0.00 H ATOM 451 N VAL B 45 5.299 6.040 -31.908 1.00 19.83 N ATOM 452 CA VAL B 45 4.905 7.400 -31.563 1.00 17.58 C ATOM 453 C VAL B 45 3.992 7.968 -32.661 1.00 22.70 C ATOM 454 O VAL B 45 4.343 7.927 -33.835 1.00 21.71 O ATOM 455 CB VAL B 45 6.133 8.324 -31.373 1.00 22.04 C ATOM 456 CG1 VAL B 45 5.701 9.733 -30.978 1.00 22.70 C ATOM 457 CG2 VAL B 45 7.086 7.748 -30.308 1.00 23.38 C ATOM 458 H VAL B 45 5.992 5.900 -32.671 1.00 0.00 H ATOM 459 N ASP B 46 2.925 8.634 -32.257 1.00 20.36 N ATOM 460 CA ASP B 46 2.041 9.363 -33.162 1.00 18.82 C ATOM 461 C ASP B 46 2.244 10.854 -32.861 1.00 21.86 C ATOM 462 O ASP B 46 1.849 11.296 -31.787 1.00 20.90 O ATOM 463 CB ASP B 46 0.570 8.943 -32.942 1.00 20.25 C ATOM 464 CG ASP B 46 -0.476 9.792 -33.656 1.00 25.05 C ATOM 465 OD1 ASP B 46 -0.094 10.796 -34.302 1.00 23.64 O ATOM 466 OD2 ASP B 46 -1.682 9.501 -33.498 1.00 25.56 O ATOM 467 H ASP B 46 2.703 8.639 -31.241 1.00 0.00 H ATOM 468 N THR B 47 3.063 11.555 -33.667 1.00 19.67 N ATOM 469 CA THR B 47 3.416 12.942 -33.357 1.00 22.43 C ATOM 470 C THR B 47 2.247 13.897 -33.649 1.00 25.69 C ATOM 471 O THR B 47 2.316 15.071 -33.265 1.00 28.80 O ATOM 472 CB THR B 47 4.626 13.388 -34.175 1.00 27.00 C ATOM 473 OG1 THR B 47 4.295 13.206 -35.559 1.00 28.66 O ATOM 474 CG2 THR B 47 5.902 12.639 -33.782 1.00 23.38 C ATOM 475 HG1 THR B 47 4.094 12.251 -35.726 1.00 0.00 H ATOM 476 H THR B 47 3.450 11.106 -34.521 1.00 0.00 H ATOM 477 N TYR B 48 1.250 13.461 -34.447 1.00 22.33 N ATOM 478 CA TYR B 48 0.067 14.303 -34.658 1.00 23.42 C ATOM 479 C TYR B 48 -0.709 14.452 -33.340 1.00 24.47 C ATOM 480 O TYR B 48 -1.098 15.557 -32.974 1.00 26.68 O ATOM 481 CB TYR B 48 -0.851 13.743 -35.750 1.00 26.12 C ATOM 482 CG TYR B 48 -1.914 14.745 -36.164 1.00 26.58 C ATOM 483 CD1 TYR B 48 -3.200 14.683 -35.640 1.00 25.53 C ATOM 484 CD2 TYR B 48 -1.670 15.681 -37.164 1.00 30.03 C ATOM 485 CE1 TYR B 48 -4.161 15.635 -35.971 1.00 26.75 C ATOM 486 CE2 TYR B 48 -2.633 16.627 -37.518 1.00 32.20 C ATOM 487 CZ TYR B 48 -3.907 16.545 -36.979 1.00 33.01 C ATOM 488 OH TYR B 48 -4.912 17.409 -37.387 1.00 33.38 O ATOM 489 HH TYR B 48 -5.745 17.200 -36.895 1.00 0.00 H ATOM 490 H TYR B 48 1.320 12.533 -34.910 1.00 0.00 H ATOM 491 N ASN B 49 -0.793 13.350 -32.569 1.00 22.28 N ATOM 492 CA ASN B 49 -1.570 13.299 -31.333 1.00 20.93 C ATOM 493 C ASN B 49 -0.702 13.268 -30.084 1.00 24.88 C ATOM 494 O ASN B 49 -1.245 13.268 -28.982 1.00 24.60 O ATOM 495 CB ASN B 49 -2.490 12.085 -31.369 1.00 21.00 C ATOM 496 CG ASN B 49 -3.606 12.284 -32.366 1.00 34.16 C ATOM 497 OD1 ASN B 49 -4.434 13.200 -32.221 1.00 26.02 O ATOM 498 ND2 ASN B 49 -3.608 11.500 -33.440 1.00 24.78 N ATOM 499 HD22 ASN B 49 -2.902 10.742 -33.532 1.00 0.00 H ATOM 500 HD21 ASN B 49 -4.316 11.645 -34.188 1.00 0.00 H ATOM 501 H ASN B 49 -0.281 12.496 -32.868 1.00 0.00 H ATOM 502 N ASN B 50 0.627 13.334 -30.246 1.00 19.23 N ATOM 503 CA ASN B 50 1.527 13.392 -29.105 1.00 20.91 C ATOM 504 C ASN B 50 1.264 12.172 -28.224 1.00 20.31 C ATOM 505 O ASN B 50 1.215 12.285 -27.002 1.00 20.84 O ATOM 506 CB ASN B 50 1.330 14.712 -28.331 1.00 20.60 C ATOM 507 CG ASN B 50 2.465 15.016 -27.365 1.00 22.52 C ATOM 508 OD1 ASN B 50 3.632 14.750 -27.640 1.00 23.03 O ATOM 509 ND2 ASN B 50 2.132 15.625 -26.216 1.00 23.34 N ATOM 510 HD22 ASN B 50 1.135 15.838 -26.010 1.00 0.00 H ATOM 511 HD21 ASN B 50 2.871 15.884 -25.532 1.00 0.00 H ATOM 512 H ASN B 50 1.023 13.344 -31.208 1.00 0.00 H ATOM 513 N ALA B 51 1.127 10.985 -28.861 1.00 19.68 N ATOM 514 CA ALA B 51 0.785 9.741 -28.153 1.00 20.95 C ATOM 515 C ALA B 51 1.807 8.651 -28.420 1.00 21.12 C ATOM 516 O ALA B 51 2.294 8.546 -29.547 1.00 20.76 O ATOM 517 CB ALA B 51 -0.569 9.260 -28.611 1.00 23.65 C ATOM 518 H ALA B 51 1.269 10.951 -29.891 1.00 0.00 H ATOM 519 N VAL B 52 2.096 7.805 -27.423 1.00 20.47 N ATOM 520 CA VAL B 52 3.051 6.720 -27.659 1.00 21.27 C ATOM 521 C VAL B 52 2.529 5.444 -27.048 1.00 21.42 C ATOM 522 O VAL B 52 1.738 5.457 -26.091 1.00 21.16 O ATOM 523 CB VAL B 52 4.491 7.024 -27.168 1.00 25.96 C ATOM 524 CG1 VAL B 52 4.558 7.071 -25.656 1.00 26.61 C ATOM 525 CG2 VAL B 52 5.497 6.000 -27.697 1.00 25.60 C ATOM 526 H VAL B 52 1.647 7.917 -26.492 1.00 0.00 H ATOM 527 N ASP B 53 2.886 4.346 -27.687 1.00 19.74 N ATOM 528 CA ASP B 53 2.517 3.031 -27.220 1.00 19.79 C ATOM 529 C ASP B 53 3.833 2.228 -27.113 1.00 22.97 C ATOM 530 O ASP B 53 4.566 2.153 -28.102 1.00 21.32 O ATOM 531 CB ASP B 53 1.564 2.362 -28.222 1.00 23.58 C ATOM 532 CG ASP B 53 1.127 0.996 -27.755 1.00 39.58 C ATOM 533 OD1 ASP B 53 1.669 0.519 -26.736 1.00 34.54 O ATOM 534 OD2 ASP B 53 0.205 0.423 -28.378 1.00 60.47 O ATOM 535 H ASP B 53 3.452 4.431 -28.556 1.00 0.00 H ATOM 536 N CYS B 54 4.213 1.794 -25.891 1.00 19.59 N ATOM 537 CA CYS B 54 5.475 1.066 -25.697 1.00 19.18 C ATOM 538 C CYS B 54 5.193 -0.384 -25.401 1.00 23.80 C ATOM 539 O CYS B 54 4.173 -0.674 -24.803 1.00 24.80 O ATOM 540 CB CYS B 54 6.279 1.716 -24.581 1.00 21.01 C ATOM 541 SG CYS B 54 6.495 3.499 -24.826 1.00 22.38 S ATOM 542 H CYS B 54 3.600 1.979 -25.071 1.00 0.00 H ATOM 543 N ASP B 55 6.034 -1.276 -25.938 1.00 20.83 N ATOM 544 CA ASP B 55 5.878 -2.724 -25.773 1.00 22.05 C ATOM 545 C ASP B 55 6.525 -3.189 -24.455 1.00 28.47 C ATOM 546 O ASP B 55 6.000 -4.154 -23.860 1.00 31.04 O ATOM 547 CB ASP B 55 6.535 -3.491 -26.953 1.00 26.12 C ATOM 548 CG ASP B 55 5.770 -3.350 -28.252 1.00 48.12 C ATOM 549 OD1 ASP B 55 4.776 -2.586 -28.277 1.00 46.20 O ATOM 550 OD2 ASP B 55 6.144 -4.025 -29.236 1.00 59.81 O ATOM 551 OXT ASP B 55 7.574 -2.628 -24.054 1.00 21.60 O ATOM 552 H ASP B 55 6.836 -0.925 -26.499 1.00 0.00 H TER 553 ASP B 55 HETATM 554 O HOH 1 7.335 5.611 -11.193 1.00 36.61 O HETATM 555 O HOH 2 7.507 13.352 -29.802 1.00 27.87 O HETATM 556 O HOH 3 15.947 0.035 -17.857 1.00 31.71 O HETATM 557 O HOH 4 19.348 -3.311 -20.019 1.00 35.23 O HETATM 558 O HOH 5 6.024 -0.701 -32.010 1.00 39.18 O HETATM 559 O HOH 6 -2.046 9.095 -2.081 1.00 33.61 O HETATM 560 O HOH 7 12.335 6.961 -36.742 1.00 49.88 O HETATM 561 O HOH 8 5.788 15.159 -26.166 1.00 28.83 O HETATM 562 O HOH 9 8.578 0.671 -17.555 1.00 26.28 O HETATM 563 O HOH 10 -5.198 15.655 -3.375 1.00 31.23 O HETATM 564 O HOH 11 5.047 15.662 -23.262 1.00 32.03 O HETATM 565 O HOH 12 5.946 7.569 -17.895 1.00 23.56 O HETATM 566 O HOH 13 4.894 14.120 -29.931 1.00 22.03 O HETATM 567 O HOH 14 2.195 -2.082 -27.310 1.00 38.49 O HETATM 568 O HOH 15 -2.854 17.246 -7.454 1.00 30.85 O HETATM 569 O HOH 16 4.621 -0.314 -29.786 1.00 33.34 O HETATM 570 O HOH 17 20.337 10.419 -28.112 1.00 27.61 O HETATM 571 O HOH 18 10.125 5.728 -14.522 1.00 38.35 O HETATM 572 O HOH 19 13.550 5.730 -34.712 1.00 25.38 O HETATM 573 O HOH 20 9.284 -7.289 -23.164 1.00 32.22 O HETATM 574 O HOH 21 3.863 10.992 -23.241 1.00 21.82 O HETATM 575 O HOH 22 -1.529 12.969 -26.211 1.00 27.25 O HETATM 576 O HOH 23 13.922 -3.427 -30.880 1.00 38.62 O HETATM 577 O HOH 24 1.455 5.810 -31.058 1.00 32.20 O HETATM 578 O HOH 25 7.203 12.923 -22.717 1.00 25.95 O HETATM 579 O HOH 26 10.107 5.656 -37.612 1.00 28.27 O HETATM 580 O HOH 27 14.825 -4.047 -19.182 1.00 31.32 O HETATM 581 O HOH 28 15.662 4.792 -31.421 1.00 26.99 O HETATM 582 O HOH 29 8.270 14.385 -27.410 1.00 26.38 O HETATM 583 O HOH 30 13.273 9.434 -41.743 1.00 38.13 O HETATM 584 O HOH 31 14.882 9.271 -39.564 1.00 33.88 O HETATM 585 O HOH 32 15.566 4.031 -25.765 1.00 31.46 O HETATM 586 O HOH 33 7.335 4.549 -15.120 1.00 34.73 O HETATM 587 O HOH 34 4.450 16.199 -31.526 1.00 30.06 O HETATM 588 O HOH 35 11.066 15.652 -33.034 1.00 34.12 O HETATM 589 O HOH 36 14.857 18.194 -35.293 1.00 30.39 O HETATM 590 O HOH 37 9.440 -5.075 -28.509 1.00 29.29 O HETATM 591 O HOH 38 12.842 15.174 -26.885 1.00 30.19 O HETATM 592 O HOH 39 12.013 16.191 -38.651 1.00 48.21 O HETATM 593 O HOH 40 -2.402 9.752 -26.010 1.00 30.11 O HETATM 594 O HOH 41 3.966 4.201 -9.498 1.00 30.26 O HETATM 595 O HOH 42 7.675 16.675 -22.657 1.00 38.81 O HETATM 596 O HOH 43 12.940 18.458 -37.490 1.00 43.85 O HETATM 597 O HOH 44 -4.720 13.133 -27.679 1.00 47.35 O HETATM 598 O HOH 45 3.439 18.534 -16.954 1.00 31.45 O HETATM 599 O HOH 46 17.232 5.396 -24.137 1.00 35.51 O HETATM 600 O HOH 47 21.723 15.145 -41.560 1.00 31.57 O HETATM 601 C11 EVB A 48 4.956 13.348 -13.861 1.00 -0.05 C HETATM 602 C12 EVB A 48 4.690 12.113 -14.456 1.00 -0.01 C HETATM 603 C13 EVB A 48 3.566 11.388 -14.054 1.00 0.09 C HETATM 604 C8 EVB A 48 2.782 11.913 -13.019 1.00 -0.01 C HETATM 605 C7 EVB A 48 1.641 11.069 -12.499 1.00 0.01 C HETATM 606 C2 EVB A 48 2.179 10.034 -11.518 1.00 -0.01 C HETATM 607 C1 EVB A 48 3.560 9.781 -11.350 1.00 -0.05 C HETATM 608 C6 EVB A 48 3.997 8.834 -10.415 1.00 0.03 C HETATM 609 C5 EVB A 48 3.035 8.122 -9.672 1.00 -0.05 C HETATM 610 C4 EVB A 48 1.662 8.383 -9.823 1.00 -0.01 C HETATM 611 C15 EVB A 48 0.644 7.551 -9.049 1.00 0.01 C HETATM 612 C16 EVB A 48 0.045 8.315 -7.865 1.00 -0.01 C HETATM 613 C17 EVB A 48 0.779 8.511 -6.689 1.00 -0.05 C HETATM 614 C18 EVB A 48 0.217 9.230 -5.619 1.00 0.03 C HETATM 615 C19 EVB A 48 -1.110 9.671 -5.726 1.00 -0.05 C HETATM 616 C20 EVB A 48 -1.867 9.459 -6.879 1.00 -0.01 C HETATM 617 C21 EVB A 48 -1.292 8.707 -7.919 1.00 0.09 C HETATM 618 O6 EVB A 48 -2.014 8.495 -9.048 1.00 -0.34 O HETATM 619 H36 EVB A 48 -2.899 8.817 -8.922 1.00 0.24 H HETATM 620 C29 EVB A 48 -3.356 9.785 -6.868 1.00 0.01 C HETATM 621 C36 EVB A 48 -3.874 10.999 -7.637 1.00 -0.01 C HETATM 622 C37 EVB A 48 -4.108 12.242 -7.003 1.00 -0.05 C HETATM 623 C38 EVB A 48 -4.793 13.286 -7.656 1.00 0.03 C HETATM 624 C39 EVB A 48 -5.201 13.099 -8.966 1.00 -0.05 C HETATM 625 C40 EVB A 48 -4.995 11.880 -9.599 1.00 -0.01 C HETATM 626 C41 EVB A 48 -4.339 10.831 -8.951 1.00 0.09 C HETATM 627 O7 EVB A 48 -4.236 9.634 -9.609 1.00 -0.34 O HETATM 628 H37 EVB A 48 -3.760 9.760 -10.421 1.00 0.24 H HETATM 629 C43 EVB A 48 -5.583 11.658 -10.975 1.00 0.01 C HETATM 630 C50 EVB A 48 -4.678 12.171 -12.084 1.00 -0.01 C HETATM 631 C51 EVB A 48 -4.935 13.397 -12.694 1.00 -0.05 C HETATM 632 C52 EVB A 48 -4.185 13.853 -13.786 1.00 0.03 C HETATM 633 C53 EVB A 48 -3.118 13.063 -14.239 1.00 -0.05 C HETATM 634 C54 EVB A 48 -2.818 11.877 -13.575 1.00 -0.01 C HETATM 635 C55 EVB A 48 -3.621 11.386 -12.551 1.00 0.09 C HETATM 636 O8 EVB A 48 -3.273 10.224 -11.957 1.00 -0.34 O HETATM 637 H38 EVB A 48 -3.907 10.013 -11.282 1.00 0.24 H HETATM 638 C72 EVB A 48 -1.676 11.016 -14.069 1.00 0.01 C HETATM 639 C46 EVB A 48 -2.212 10.029 -15.095 1.00 -0.01 C HETATM 640 C45 EVB A 48 -1.246 9.294 -15.787 1.00 0.09 C HETATM 641 C44 EVB A 48 -1.643 8.352 -16.738 1.00 -0.01 C HETATM 642 C42 EVB A 48 -0.603 7.526 -17.482 1.00 0.01 C HETATM 643 C32 EVB A 48 -0.015 8.272 -18.685 1.00 -0.01 C HETATM 644 C31 EVB A 48 1.293 8.712 -18.609 1.00 0.09 C HETATM 645 C30 EVB A 48 1.872 9.421 -19.684 1.00 -0.01 C HETATM 646 C28 EVB A 48 3.342 9.775 -19.716 1.00 0.01 C HETATM 647 C24 EVB A 48 3.810 10.979 -18.915 1.00 -0.01 C HETATM 648 C23 EVB A 48 4.326 10.815 -17.621 1.00 0.09 C HETATM 649 C22 EVB A 48 4.964 11.872 -16.969 1.00 -0.01 C HETATM 650 C14 EVB A 48 5.577 11.646 -15.601 1.00 0.01 C HETATM 651 H2 EVB A 48 5.767 10.570 -15.478 1.00 0.05 H HETATM 652 H3 EVB A 48 6.529 12.195 -15.551 1.00 0.05 H HETATM 653 C27 EVB A 48 5.184 13.086 -17.622 1.00 -0.05 C HETATM 654 C26 EVB A 48 4.782 13.249 -18.945 1.00 0.03 C HETATM 655 C25 EVB A 48 4.088 12.199 -19.573 1.00 -0.05 C HETATM 656 H13 EVB A 48 3.755 12.330 -20.596 1.00 0.05 H HETATM 657 S66 EVB A 48 5.223 14.601 -19.746 1.00 -0.17 S HETATM 658 O15 EVB A 48 6.603 14.415 -20.283 1.00 -0.48 O HETATM 659 O16 EVB A 48 5.250 15.803 -18.876 1.00 -0.48 O HETATM 660 O17 EVB A 48 4.252 14.772 -20.855 1.00 -0.48 O HETATM 661 H14 EVB A 48 5.668 13.902 -17.099 1.00 0.05 H HETATM 662 O3 EVB A 48 4.252 9.636 -16.952 1.00 -0.34 O HETATM 663 H33 EVB A 48 3.341 9.390 -16.846 1.00 0.24 H HETATM 664 H15 EVB A 48 3.896 8.901 -19.344 1.00 0.05 H HETATM 665 H16 EVB A 48 3.610 9.959 -20.767 1.00 0.05 H HETATM 666 C35 EVB A 48 1.124 9.597 -20.845 1.00 -0.05 C HETATM 667 C34 EVB A 48 -0.221 9.223 -20.897 1.00 0.03 C HETATM 668 C33 EVB A 48 -0.772 8.495 -19.831 1.00 -0.05 C HETATM 669 H19 EVB A 48 -1.782 8.108 -19.900 1.00 0.05 H HETATM 670 S65 EVB A 48 -1.101 9.509 -22.227 1.00 -0.17 S HETATM 671 O12 EVB A 48 -0.232 9.592 -23.422 1.00 -0.48 O HETATM 672 O13 EVB A 48 -2.065 8.403 -22.376 1.00 -0.48 O HETATM 673 O14 EVB A 48 -1.834 10.783 -22.141 1.00 -0.48 O HETATM 674 H20 EVB A 48 1.592 10.031 -21.721 1.00 0.05 H HETATM 675 O2 EVB A 48 1.999 8.465 -17.478 1.00 -0.34 O HETATM 676 H32 EVB A 48 2.875 8.822 -17.568 1.00 0.24 H HETATM 677 H23 EVB A 48 0.213 7.277 -16.788 1.00 0.05 H HETATM 678 H24 EVB A 48 -1.077 6.599 -17.838 1.00 0.05 H HETATM 679 C49 EVB A 48 -3.008 8.095 -16.940 1.00 -0.05 C HETATM 680 C48 EVB A 48 -3.995 8.770 -16.198 1.00 0.03 C HETATM 681 C47 EVB A 48 -3.574 9.699 -15.235 1.00 -0.05 C HETATM 682 H27 EVB A 48 -4.307 10.169 -14.590 1.00 0.05 H HETATM 683 S64 EVB A 48 -5.578 8.432 -16.422 1.00 -0.17 S HETATM 684 O9 EVB A 48 -5.875 8.529 -17.861 1.00 -0.48 O HETATM 685 O10 EVB A 48 -6.383 9.386 -15.637 1.00 -0.48 O HETATM 686 O11 EVB A 48 -5.789 7.046 -15.963 1.00 -0.48 O HETATM 687 H28 EVB A 48 -3.308 7.363 -17.681 1.00 0.05 H HETATM 688 O1 EVB A 48 0.060 9.622 -15.568 1.00 -0.34 O HETATM 689 H31 EVB A 48 0.619 9.058 -16.090 1.00 0.24 H HETATM 690 H39 EVB A 48 -0.908 11.652 -14.534 1.00 0.05 H HETATM 691 H40 EVB A 48 -1.235 10.467 -13.224 1.00 0.05 H HETATM 692 H30 EVB A 48 -2.533 13.373 -15.097 1.00 0.05 H HETATM 693 S71 EVB A 48 -4.540 15.230 -14.556 1.00 -0.17 S HETATM 694 O30 EVB A 48 -4.231 15.092 -15.998 1.00 -0.48 O HETATM 695 O31 EVB A 48 -5.993 15.503 -14.427 1.00 -0.48 O HETATM 696 O32 EVB A 48 -3.702 16.317 -13.990 1.00 -0.48 O HETATM 697 H29 EVB A 48 -5.739 14.016 -12.312 1.00 0.05 H HETATM 698 H25 EVB A 48 -6.548 12.183 -11.036 1.00 0.05 H HETATM 699 H26 EVB A 48 -5.743 10.579 -11.121 1.00 0.05 H HETATM 700 H22 EVB A 48 -5.684 13.909 -9.501 1.00 0.05 H HETATM 701 S70 EVB A 48 -5.197 14.674 -6.887 1.00 -0.17 S HETATM 702 O27 EVB A 48 -4.256 14.860 -5.761 1.00 -0.48 O HETATM 703 O28 EVB A 48 -6.595 14.512 -6.383 1.00 -0.48 O HETATM 704 O29 EVB A 48 -5.155 15.836 -7.804 1.00 -0.48 O HETATM 705 H21 EVB A 48 -3.752 12.395 -5.991 1.00 0.05 H HETATM 706 H17 EVB A 48 -3.643 9.929 -5.816 1.00 0.05 H HETATM 707 H18 EVB A 48 -3.877 8.905 -7.273 1.00 0.05 H HETATM 708 H7 EVB A 48 -1.561 10.192 -4.889 1.00 0.05 H HETATM 709 S69 EVB A 48 1.105 9.642 -4.317 1.00 -0.17 S HETATM 710 O24 EVB A 48 2.384 8.913 -4.312 1.00 -0.48 O HETATM 711 O25 EVB A 48 0.364 9.343 -3.072 1.00 -0.48 O HETATM 712 O26 EVB A 48 1.393 11.090 -4.334 1.00 -0.48 O HETATM 713 H6 EVB A 48 1.782 8.108 -6.603 1.00 0.05 H HETATM 714 H4 EVB A 48 1.142 6.646 -8.670 1.00 0.05 H HETATM 715 H5 EVB A 48 -0.169 7.263 -9.732 1.00 0.05 H HETATM 716 C3 EVB A 48 1.244 9.314 -10.763 1.00 0.09 C HETATM 717 O5 EVB A 48 -0.075 9.596 -10.950 1.00 -0.34 O HETATM 718 H35 EVB A 48 -0.445 9.926 -10.139 1.00 0.24 H HETATM 719 H9 EVB A 48 3.359 7.360 -8.972 1.00 0.05 H HETATM 720 S68 EVB A 48 5.585 8.538 -10.183 1.00 -0.17 S HETATM 721 O21 EVB A 48 6.382 9.012 -11.328 1.00 -0.48 O HETATM 722 O22 EVB A 48 5.681 7.074 -10.025 1.00 -0.48 O HETATM 723 O23 EVB A 48 6.022 9.273 -8.988 1.00 -0.48 O HETATM 724 H8 EVB A 48 4.284 10.323 -11.948 1.00 0.05 H HETATM 725 H10 EVB A 48 0.911 11.714 -11.988 1.00 0.05 H HETATM 726 H11 EVB A 48 1.151 10.557 -13.340 1.00 0.05 H HETATM 727 C9 EVB A 48 3.116 13.096 -12.353 1.00 -0.05 C HETATM 728 C10 EVB A 48 4.204 13.846 -12.799 1.00 0.03 C HETATM 729 S67 EVB A 48 4.601 15.253 -12.118 1.00 -0.17 S HETATM 730 O18 EVB A 48 4.059 15.427 -10.757 1.00 -0.48 O HETATM 731 O19 EVB A 48 4.077 16.360 -12.949 1.00 -0.48 O HETATM 732 O20 EVB A 48 6.090 15.302 -12.053 1.00 -0.48 O HETATM 733 H12 EVB A 48 2.536 13.427 -11.499 1.00 0.05 H HETATM 734 O4 EVB A 48 3.211 10.185 -14.615 1.00 -0.34 O HETATM 735 H34 EVB A 48 3.832 9.960 -15.298 1.00 0.24 H HETATM 736 H1 EVB A 48 5.779 13.942 -14.240 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 367 68 366 CONECT 440 139 439 CONECT 541 282 540 CONECT 601 602 728 736 CONECT 602 601 603 650 CONECT 603 602 604 734 CONECT 604 603 605 727 CONECT 605 604 606 725 726 CONECT 606 605 607 716 CONECT 607 606 608 724 CONECT 608 607 609 720 CONECT 609 608 610 719 CONECT 610 609 611 716 CONECT 611 610 612 714 715 CONECT 612 611 613 617 CONECT 613 612 614 713 CONECT 614 613 615 709 CONECT 615 614 616 708 CONECT 616 615 617 620 CONECT 617 612 616 618 CONECT 618 617 619 CONECT 619 618 CONECT 620 616 621 706 707 CONECT 621 620 622 626 CONECT 622 621 623 705 CONECT 623 622 624 701 CONECT 624 623 625 700 CONECT 625 624 626 629 CONECT 626 621 625 627 CONECT 627 626 628 CONECT 628 627 CONECT 629 625 630 698 699 CONECT 630 629 631 635 CONECT 631 630 632 697 CONECT 632 631 633 693 CONECT 633 632 634 692 CONECT 634 633 635 638 CONECT 635 630 634 636 CONECT 636 635 637 CONECT 637 636 CONECT 638 634 639 690 691 CONECT 639 638 640 681 CONECT 640 639 641 688 CONECT 641 640 642 679 CONECT 642 641 643 677 678 CONECT 643 642 644 668 CONECT 644 643 645 675 CONECT 645 644 646 666 CONECT 646 645 647 664 665 CONECT 647 646 648 655 CONECT 648 647 649 662 CONECT 649 648 650 653 CONECT 650 602 649 651 652 CONECT 651 650 CONECT 652 650 CONECT 653 649 654 661 CONECT 654 653 655 657 CONECT 655 647 654 656 CONECT 656 655 CONECT 657 654 658 659 660 CONECT 658 657 CONECT 659 657 CONECT 660 657 CONECT 661 653 CONECT 662 648 663 CONECT 663 662 CONECT 664 646 CONECT 665 646 CONECT 666 645 667 674 CONECT 667 666 668 670 CONECT 668 643 667 669 CONECT 669 668 CONECT 670 667 671 672 673 CONECT 671 670 CONECT 672 670 CONECT 673 670 CONECT 674 666 CONECT 675 644 676 CONECT 676 675 CONECT 677 642 CONECT 678 642 CONECT 679 641 680 687 CONECT 680 679 681 683 CONECT 681 639 680 682 CONECT 682 681 CONECT 683 680 684 685 686 CONECT 684 683 CONECT 685 683 CONECT 686 683 CONECT 687 679 CONECT 688 640 689 CONECT 689 688 CONECT 690 638 CONECT 691 638 CONECT 692 633 CONECT 693 632 694 695 696 CONECT 694 693 CONECT 695 693 CONECT 696 693 CONECT 697 631 CONECT 698 629 CONECT 699 629 CONECT 700 624 CONECT 701 623 702 703 704 CONECT 702 701 CONECT 703 701 CONECT 704 701 CONECT 705 622 CONECT 706 620 CONECT 707 620 CONECT 708 615 CONECT 709 614 710 711 712 CONECT 710 709 CONECT 711 709 CONECT 712 709 CONECT 713 613 CONECT 714 611 CONECT 715 611 CONECT 716 606 610 717 CONECT 717 716 718 CONECT 718 717 CONECT 719 609 CONECT 720 608 721 722 723 CONECT 721 720 CONECT 722 720 CONECT 723 720 CONECT 724 607 CONECT 725 605 CONECT 726 605 CONECT 727 604 728 733 CONECT 728 601 727 729 CONECT 729 728 730 731 732 CONECT 730 729 CONECT 731 729 CONECT 732 729 CONECT 733 727 CONECT 734 603 735 CONECT 735 734 CONECT 736 601 MASTER 0 0 0 0 0 0 0 0 735 1 146 5 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 6haj
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
6hah
RCSB PDB
PDBbind
55aa, >6HAH_1|Chain... 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
6haj
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
PAF
Ligand Name
EVB
EC.Number
E.C.-.-.-.-
Resolution
1.5(Å)
Affinity (Kd/Ki/IC50)
Kd=10.6uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Iucrj Vol. 6: pp. 238-247
Ligand Properties
Formula
C
5
6
H
6
4
O
3
2
S
8
Molecular Weight
1505.610
Exact Mass
1504.110
No. of atoms
160
No. of bonds
168
Polar Surface Area
849.76
LOGP Value
3.17 (
Computed with XLOGP3
)
15.03 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 8
No. of Hydrogen Bond Acceptors: 32
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 32
No. of Rings: 9
Canonical SMILES
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc6c(c(Cc1cc(c2)S(O)(O)O)cc(c6)S(O)(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)S(O)(O)O
InChI String
InChI=1S/C56H64O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-88H,1-8H2
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
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝ｅ湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com
times since Nov 2007. 
娌叕缃戝畨澶囷細姝ｅ湪鐢宠涓