Browse entries in the PDBbind-CN Database
HEADER 6FKP_COMPLEX COMPND 6FKP_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 53 LYS VAL THR CYS LEU VAL CYS ARG LYS GLY ASP ASN ASP SEQRES 2 A 53 GLU PHE LEU LEU LEU CYS ASP GLY CYS ASP ARG GLY CYS SEQRES 3 A 53 HIS ILE TYR CYS HIS ARG PRO LYS MET GLU ALA VAL PRO SEQRES 4 A 53 GLU GLY ASP TRP PHE CYS THR VAL CYS LEU ALA GLN GLN SEQRES 5 A 53 VAL HET ZN A 1 1 HET ZN A 2 1 HET ALA A 97 103 ATOM 1 N LYS A1676 13.182 24.540 9.637 1.00 62.47 N ATOM 2 CA LYS A1676 12.088 23.800 10.343 1.00 61.67 C ATOM 3 C LYS A1676 11.772 24.383 11.736 1.00 58.07 C ATOM 4 O LYS A1676 11.160 23.702 12.564 1.00 58.11 O ATOM 5 CB LYS A1676 12.456 22.305 10.465 1.00 64.40 C ATOM 6 CG LYS A1676 11.274 21.346 10.354 1.00 66.41 C ATOM 7 CD LYS A1676 10.822 21.181 8.907 1.00 69.10 C ATOM 8 CE LYS A1676 9.637 20.235 8.772 1.00 70.92 C ATOM 9 NZ LYS A1676 10.022 18.802 8.904 1.00 73.04 N ATOM 10 HZ1 LYS A1676 10.709 18.559 8.162 1.00 0.00 H ATOM 11 HZ2 LYS A1676 10.450 18.644 9.839 1.00 0.00 H ATOM 12 HZ3 LYS A1676 9.176 18.206 8.804 1.00 0.00 H ATOM 13 HN3 LYS A1676 14.052 24.495 10.205 1.00 0.00 H ATOM 14 HN2 LYS A1676 12.901 25.533 9.509 1.00 0.00 H ATOM 15 HN1 LYS A1676 13.350 24.104 8.708 1.00 0.00 H ATOM 16 N VAL A1677 12.158 25.637 11.989 1.00 54.75 N ATOM 17 CA VAL A1677 12.006 26.235 13.318 1.00 51.30 C ATOM 18 C VAL A1677 10.566 26.705 13.504 1.00 48.51 C ATOM 19 O VAL A1677 9.989 27.333 12.616 1.00 48.24 O ATOM 20 CB VAL A1677 12.976 27.422 13.550 1.00 50.72 C ATOM 21 CG1 VAL A1677 12.787 28.013 14.948 1.00 49.06 C ATOM 22 CG2 VAL A1677 14.423 26.983 13.353 1.00 51.93 C ATOM 23 H VAL A1677 12.577 26.203 11.223 1.00 0.00 H ATOM 24 N THR A1678 9.993 26.371 14.658 1.00 46.14 N ATOM 25 CA THR A1678 8.689 26.876 15.067 1.00 43.95 C ATOM 26 C THR A1678 8.835 27.668 16.362 1.00 40.50 C ATOM 27 O THR A1678 9.794 27.494 17.117 1.00 40.01 O ATOM 28 CB THR A1678 7.669 25.742 15.273 1.00 45.42 C ATOM 29 OG1 THR A1678 8.163 24.819 16.248 1.00 45.98 O ATOM 30 CG2 THR A1678 7.412 25.009 13.964 1.00 47.65 C ATOM 31 HG1 THR A1678 7.503 24.092 16.377 1.00 0.00 H ATOM 32 H THR A1678 10.498 25.722 15.295 1.00 0.00 H ATOM 33 N CYS A1679 7.867 28.541 16.599 1.00 37.56 N ATOM 34 CA CYS A1679 7.861 29.407 17.770 1.00 34.68 C ATOM 35 C CYS A1679 7.418 28.625 19.009 1.00 34.40 C ATOM 36 O CYS A1679 6.444 27.885 18.962 1.00 34.76 O ATOM 37 CB CYS A1679 6.949 30.603 17.500 1.00 32.96 C ATOM 38 SG CYS A1679 6.432 31.600 18.907 1.00 30.34 S ATOM 39 H CYS A1679 7.080 28.611 15.922 1.00 0.00 H ATOM 40 N LEU A1680 8.147 28.797 20.110 1.00 33.84 N ATOM 41 CA LEU A1680 7.827 28.124 21.382 1.00 34.19 C ATOM 42 C LEU A1680 6.457 28.470 21.964 1.00 34.23 C ATOM 43 O LEU A1680 5.859 27.648 22.655 1.00 35.35 O ATOM 44 CB LEU A1680 8.886 28.440 22.444 1.00 33.53 C ATOM 45 CG LEU A1680 10.229 27.730 22.328 1.00 33.83 C ATOM 46 CD1 LEU A1680 11.259 28.428 23.207 1.00 33.10 C ATOM 47 CD2 LEU A1680 10.087 26.266 22.716 1.00 35.01 C ATOM 48 H LEU A1680 8.972 29.429 20.071 1.00 0.00 H ATOM 49 N VAL A1681 5.979 29.685 21.708 1.00 33.53 N ATOM 50 CA VAL A1681 4.718 30.165 22.279 1.00 33.64 C ATOM 51 C VAL A1681 3.514 29.670 21.473 1.00 35.10 C ATOM 52 O VAL A1681 2.658 28.969 22.008 1.00 36.45 O ATOM 53 CB VAL A1681 4.702 31.710 22.375 1.00 32.65 C ATOM 54 CG1 VAL A1681 3.373 32.215 22.931 1.00 33.11 C ATOM 55 CG2 VAL A1681 5.868 32.193 23.231 1.00 31.92 C ATOM 56 H VAL A1681 6.519 30.315 21.081 1.00 0.00 H ATOM 57 N CYS A1682 3.453 30.034 20.194 1.00 34.98 N ATOM 58 CA CYS A1682 2.282 29.736 19.352 1.00 36.46 C ATOM 59 C CYS A1682 2.391 28.451 18.511 1.00 39.31 C ATOM 60 O CYS A1682 1.418 28.070 17.857 1.00 40.57 O ATOM 61 CB CYS A1682 1.989 30.925 18.437 1.00 34.95 C ATOM 62 SG CYS A1682 3.178 31.159 17.101 1.00 33.31 S ATOM 63 H CYS A1682 4.257 30.545 19.776 1.00 0.00 H ATOM 64 N ARG A1683 3.563 27.808 18.515 1.00 40.89 N ATOM 65 CA ARG A1683 3.807 26.550 17.784 1.00 43.59 C ATOM 66 C ARG A1683 3.727 26.654 16.246 1.00 44.86 C ATOM 67 O ARG A1683 3.545 25.636 15.576 1.00 46.11 O ATOM 68 CB ARG A1683 2.875 25.425 18.288 1.00 46.18 C ATOM 69 CG ARG A1683 2.865 25.218 19.796 1.00 46.38 C ATOM 70 CD ARG A1683 4.209 24.709 20.293 1.00 46.34 C ATOM 71 NE ARG A1683 4.139 24.258 21.679 1.00 47.38 N ATOM 72 HE ARG A1683 3.239 24.311 22.198 1.00 0.00 H ATOM 73 H ARG A1683 4.346 28.217 19.064 1.00 0.00 H ATOM 74 N LYS A1684 3.896 27.855 15.688 1.00 44.12 N ATOM 75 CA LYS A1684 3.868 28.047 14.227 1.00 45.93 C ATOM 76 C LYS A1684 5.200 28.597 13.722 1.00 45.07 C ATOM 77 O LYS A1684 5.927 29.270 14.459 1.00 43.90 O ATOM 78 CB LYS A1684 2.715 28.965 13.801 1.00 46.40 C ATOM 79 CG LYS A1684 1.360 28.526 14.340 1.00 48.02 C ATOM 80 CD LYS A1684 0.197 29.267 13.698 1.00 49.28 C ATOM 81 CE LYS A1684 0.058 30.684 14.230 1.00 48.51 C ATOM 82 NZ LYS A1684 -1.225 31.308 13.790 1.00 49.63 N ATOM 83 HZ1 LYS A1684 -1.255 31.341 12.751 1.00 0.00 H ATOM 84 HZ2 LYS A1684 -2.023 30.743 14.143 1.00 0.00 H ATOM 85 HZ3 LYS A1684 -1.288 32.274 14.170 1.00 0.00 H ATOM 86 H LYS A1684 4.052 28.679 16.302 1.00 0.00 H ATOM 87 N GLY A1685 5.510 28.286 12.466 1.00 46.21 N ATOM 88 CA GLY A1685 6.741 28.735 11.812 1.00 46.24 C ATOM 89 C GLY A1685 6.541 29.833 10.781 1.00 46.32 C ATOM 90 O GLY A1685 7.452 30.108 10.003 1.00 47.39 O ATOM 91 H GLY A1685 4.847 27.696 11.923 1.00 0.00 H ATOM 92 N ASP A1686 5.364 30.462 10.771 1.00 45.77 N ATOM 93 CA ASP A1686 5.061 31.555 9.829 1.00 46.05 C ATOM 94 C ASP A1686 5.775 32.862 10.212 1.00 44.17 C ATOM 95 O ASP A1686 6.343 32.970 11.303 1.00 42.97 O ATOM 96 CB ASP A1686 3.537 31.776 9.700 1.00 46.72 C ATOM 97 CG ASP A1686 2.858 32.147 11.028 1.00 46.01 C ATOM 98 OD1 ASP A1686 3.469 31.964 12.105 1.00 45.00 O ATOM 99 OD2 ASP A1686 1.696 32.613 10.989 1.00 46.46 O ATOM 100 H ASP A1686 4.634 30.171 11.452 1.00 0.00 H ATOM 101 N ASN A1687 5.747 33.837 9.302 1.00 43.55 N ATOM 102 CA ASN A1687 6.365 35.157 9.510 1.00 42.39 C ATOM 103 C ASN A1687 7.813 35.044 9.986 1.00 42.16 C ATOM 104 O ASN A1687 8.186 35.577 11.040 1.00 40.54 O ATOM 105 CB ASN A1687 5.535 35.989 10.502 1.00 40.84 C ATOM 106 CG ASN A1687 4.119 36.238 10.018 1.00 41.04 C ATOM 107 OD1 ASN A1687 3.153 36.005 10.741 1.00 40.29 O ATOM 108 ND2 ASN A1687 3.992 36.716 8.792 1.00 42.22 N ATOM 109 HD22 ASN A1687 4.838 36.899 8.215 1.00 0.00 H ATOM 110 HD21 ASN A1687 3.046 36.910 8.405 1.00 0.00 H ATOM 111 H ASN A1687 5.264 33.655 8.399 1.00 0.00 H ATOM 112 N ASP A1688 8.628 34.348 9.196 1.00 42.81 N ATOM 113 CA ASP A1688 10.003 34.033 9.602 1.00 42.71 C ATOM 114 C ASP A1688 10.927 35.247 9.776 1.00 41.32 C ATOM 115 O ASP A1688 11.968 35.115 10.416 1.00 40.98 O ATOM 116 CB ASP A1688 10.644 32.962 8.693 1.00 45.50 C ATOM 117 CG ASP A1688 10.719 33.372 7.229 1.00 47.75 C ATOM 118 OD1 ASP A1688 10.094 34.383 6.835 1.00 48.48 O ATOM 119 OD2 ASP A1688 11.397 32.651 6.464 1.00 50.59 O ATOM 120 H ASP A1688 8.283 34.020 8.271 1.00 0.00 H ATOM 121 N GLU A1689 10.530 36.414 9.251 1.00 40.54 N ATOM 122 CA GLU A1689 11.254 37.673 9.481 1.00 40.04 C ATOM 123 C GLU A1689 11.132 38.141 10.939 1.00 37.88 C ATOM 124 O GLU A1689 11.956 38.912 11.415 1.00 37.38 O ATOM 125 CB GLU A1689 10.734 38.780 8.552 1.00 40.88 C ATOM 126 CG GLU A1689 10.939 38.531 7.061 1.00 42.89 C ATOM 127 CD GLU A1689 12.316 38.940 6.574 1.00 44.24 C ATOM 128 OE1 GLU A1689 13.074 39.553 7.352 1.00 43.86 O ATOM 129 OE2 GLU A1689 12.640 38.650 5.405 1.00 46.42 O ATOM 130 H GLU A1689 9.676 36.430 8.657 1.00 0.00 H ATOM 131 N PHE A1690 10.082 37.692 11.631 1.00 36.28 N ATOM 132 CA PHE A1690 9.862 38.006 13.053 1.00 34.45 C ATOM 133 C PHE A1690 10.243 36.858 14.005 1.00 34.13 C ATOM 134 O PHE A1690 10.168 37.019 15.226 1.00 32.28 O ATOM 135 CB PHE A1690 8.394 38.381 13.272 1.00 33.59 C ATOM 136 CG PHE A1690 7.989 39.656 12.590 1.00 33.52 C ATOM 137 CD1 PHE A1690 7.652 39.664 11.238 1.00 34.19 C ATOM 138 CD2 PHE A1690 7.940 40.853 13.297 1.00 32.91 C ATOM 139 CE1 PHE A1690 7.280 40.843 10.608 1.00 34.37 C ATOM 140 CE2 PHE A1690 7.564 42.032 12.671 1.00 33.18 C ATOM 141 CZ PHE A1690 7.238 42.025 11.326 1.00 33.73 C ATOM 142 H PHE A1690 9.387 37.092 11.143 1.00 0.00 H ATOM 143 N LEU A1691 10.677 35.725 13.449 1.00 35.48 N ATOM 144 CA LEU A1691 10.872 34.485 14.198 1.00 36.14 C ATOM 145 C LEU A1691 12.308 34.384 14.700 1.00 36.63 C ATOM 146 O LEU A1691 13.185 33.868 14.005 1.00 37.81 O ATOM 147 CB LEU A1691 10.510 33.276 13.322 1.00 37.66 C ATOM 148 CG LEU A1691 10.637 31.870 13.921 1.00 38.18 C ATOM 149 CD1 LEU A1691 9.907 31.749 15.250 1.00 37.27 C ATOM 150 CD2 LEU A1691 10.114 30.842 12.928 1.00 39.87 C ATOM 151 H LEU A1691 10.887 35.724 12.430 1.00 0.00 H ATOM 152 N LEU A1692 12.524 34.876 15.920 1.00 35.89 N ATOM 153 CA LEU A1692 13.842 34.946 16.547 1.00 36.80 C ATOM 154 C LEU A1692 14.401 33.557 16.854 1.00 36.84 C ATOM 155 O LEU A1692 13.670 32.704 17.350 1.00 36.20 O ATOM 156 CB LEU A1692 13.732 35.741 17.850 1.00 36.53 C ATOM 157 CG LEU A1692 14.989 36.103 18.623 1.00 37.65 C ATOM 158 CD1 LEU A1692 15.915 36.932 17.751 1.00 39.37 C ATOM 159 CD2 LEU A1692 14.592 36.867 19.876 1.00 36.91 C ATOM 160 H LEU A1692 11.707 35.231 16.457 1.00 0.00 H ATOM 161 N LEU A1693 15.689 33.348 16.562 1.00 37.44 N ATOM 162 CA LEU A1693 16.368 32.068 16.795 1.00 37.88 C ATOM 163 C LEU A1693 17.250 32.122 18.038 1.00 37.07 C ATOM 164 O LEU A1693 17.980 33.096 18.255 1.00 36.59 O ATOM 165 CB LEU A1693 17.233 31.698 15.589 1.00 40.14 C ATOM 166 CG LEU A1693 16.510 31.557 14.248 1.00 41.44 C ATOM 167 CD1 LEU A1693 17.506 31.179 13.159 1.00 43.94 C ATOM 168 CD2 LEU A1693 15.386 30.531 14.325 1.00 41.38 C ATOM 169 H LEU A1693 16.236 34.130 16.150 1.00 0.00 H ATOM 170 N CYS A1694 17.185 31.068 18.849 1.00 35.98 N ATOM 171 CA CYS A1694 18.022 30.964 20.040 1.00 35.35 C ATOM 172 C CYS A1694 19.476 30.712 19.646 1.00 36.88 C ATOM 173 O CYS A1694 19.746 29.903 18.765 1.00 37.36 O ATOM 174 CB CYS A1694 17.522 29.843 20.950 1.00 34.25 C ATOM 175 SG CYS A1694 18.488 29.674 22.461 1.00 33.89 S ATOM 176 H CYS A1694 16.521 30.299 18.628 1.00 0.00 H ATOM 177 N ASP A1695 20.401 31.415 20.297 1.00 37.72 N ATOM 178 CA ASP A1695 21.843 31.219 20.071 1.00 39.67 C ATOM 179 C ASP A1695 22.438 30.039 20.851 1.00 39.81 C ATOM 180 O ASP A1695 23.608 29.715 20.662 1.00 41.45 O ATOM 181 CB ASP A1695 22.606 32.505 20.398 1.00 40.69 C ATOM 182 CG ASP A1695 22.278 33.627 19.434 1.00 41.70 C ATOM 183 OD1 ASP A1695 22.678 33.524 18.258 1.00 43.75 O ATOM 184 OD2 ASP A1695 21.609 34.599 19.843 1.00 41.67 O ATOM 185 H ASP A1695 20.094 32.128 20.990 1.00 0.00 H ATOM 186 N GLY A1696 21.644 29.407 21.718 1.00 38.49 N ATOM 187 CA GLY A1696 22.062 28.227 22.469 1.00 38.74 C ATOM 188 C GLY A1696 21.489 26.898 21.995 1.00 39.08 C ATOM 189 O GLY A1696 21.959 25.845 22.437 1.00 40.07 O ATOM 190 H GLY A1696 20.682 29.773 21.866 1.00 0.00 H ATOM 191 N CYS A1697 20.472 26.930 21.127 1.00 38.16 N ATOM 192 CA CYS A1697 19.797 25.703 20.660 1.00 38.13 C ATOM 193 C CYS A1697 19.026 25.952 19.351 1.00 38.68 C ATOM 194 O CYS A1697 19.162 27.018 18.748 1.00 38.60 O ATOM 195 CB CYS A1697 18.873 25.164 21.762 1.00 36.62 C ATOM 196 SG CYS A1697 17.310 26.049 21.971 1.00 34.71 S ATOM 197 H CYS A1697 20.146 27.850 20.769 1.00 0.00 H ATOM 198 N ASP A1698 18.229 24.974 18.911 1.00 39.35 N ATOM 199 CA ASP A1698 17.459 25.088 17.662 1.00 39.97 C ATOM 200 C ASP A1698 16.085 25.768 17.802 1.00 38.92 C ATOM 201 O ASP A1698 15.354 25.870 16.812 1.00 39.88 O ATOM 202 CB ASP A1698 17.266 23.700 17.041 1.00 41.89 C ATOM 203 H ASP A1698 18.150 24.101 19.471 1.00 0.00 H ATOM 204 N ARG A1699 15.747 26.261 18.995 1.00 36.73 N ATOM 205 CA ARG A1699 14.390 26.749 19.276 1.00 35.48 C ATOM 206 C ARG A1699 14.225 28.188 18.820 1.00 34.03 C ATOM 207 O ARG A1699 15.209 28.902 18.601 1.00 33.77 O ATOM 208 CB ARG A1699 14.048 26.632 20.764 1.00 34.85 C ATOM 209 CG ARG A1699 13.798 25.206 21.229 1.00 36.03 C ATOM 210 CD ARG A1699 13.858 25.093 22.744 1.00 35.60 C ATOM 211 NE ARG A1699 13.709 23.708 23.196 1.00 36.78 N ATOM 212 CZ ARG A1699 14.703 22.869 23.494 1.00 37.34 C ATOM 213 NH1 ARG A1699 15.982 23.231 23.407 1.00 37.15 N ATOM 214 NH2 ARG A1699 14.411 21.633 23.890 1.00 38.53 N ATOM 215 HE ARG A1699 12.739 23.345 23.294 1.00 0.00 H ATOM 216 HH12 ARG A1699 16.732 22.552 23.647 1.00 0.00 H ATOM 217 HH11 ARG A1699 16.230 24.193 23.099 1.00 0.00 H ATOM 218 HH22 ARG A1699 15.175 20.968 24.126 1.00 0.00 H ATOM 219 HH21 ARG A1699 13.418 21.332 23.964 1.00 0.00 H ATOM 220 H ARG A1699 16.464 26.301 19.747 1.00 0.00 H ATOM 221 N GLY A1700 12.968 28.604 18.691 1.00 32.86 N ATOM 222 CA GLY A1700 12.633 29.928 18.191 1.00 31.91 C ATOM 223 C GLY A1700 11.456 30.562 18.897 1.00 30.58 C ATOM 224 O GLY A1700 10.732 29.902 19.649 1.00 30.60 O ATOM 225 H GLY A1700 12.197 27.959 18.957 1.00 0.00 H ATOM 226 N CYS A1701 11.280 31.860 18.664 1.00 29.42 N ATOM 227 CA CYS A1701 10.142 32.593 19.208 1.00 28.43 C ATOM 228 C CYS A1701 9.874 33.839 18.374 1.00 27.65 C ATOM 229 O CYS A1701 10.803 34.601 18.084 1.00 27.26 O ATOM 230 CB CYS A1701 10.412 32.980 20.671 1.00 28.29 C ATOM 231 SG CYS A1701 9.042 33.796 21.530 1.00 28.95 S ATOM 232 H CYS A1701 11.973 32.367 18.077 1.00 0.00 H ATOM 233 N HIS A1702 8.616 34.044 17.980 1.00 26.94 N ATOM 234 CA HIS A1702 8.222 35.294 17.334 1.00 26.47 C ATOM 235 C HIS A1702 8.418 36.434 18.314 1.00 25.12 C ATOM 236 O HIS A1702 7.995 36.330 19.474 1.00 23.94 O ATOM 237 CB HIS A1702 6.754 35.286 16.922 1.00 27.00 C ATOM 238 CG HIS A1702 6.430 34.306 15.847 1.00 28.32 C ATOM 239 ND1 HIS A1702 5.627 33.209 16.066 1.00 29.09 N ATOM 240 CD2 HIS A1702 6.788 34.260 14.543 1.00 29.31 C ATOM 241 CE1 HIS A1702 5.506 32.526 14.941 1.00 30.40 C ATOM 242 NE2 HIS A1702 6.199 33.143 14.001 1.00 30.31 N ATOM 243 H HIS A1702 7.904 33.302 18.135 1.00 0.00 H ATOM 244 N ILE A1703 9.021 37.529 17.854 1.00 24.81 N ATOM 245 CA ILE A1703 9.163 38.708 18.712 1.00 24.64 C ATOM 246 C ILE A1703 7.805 39.210 19.220 1.00 24.16 C ATOM 247 O ILE A1703 7.709 39.686 20.348 1.00 24.06 O ATOM 248 CB ILE A1703 9.968 39.859 18.061 1.00 25.17 C ATOM 249 CG1 ILE A1703 9.257 40.453 16.836 1.00 25.78 C ATOM 250 CG2 ILE A1703 11.379 39.394 17.703 1.00 25.80 C ATOM 251 CD1 ILE A1703 9.982 41.655 16.264 1.00 26.53 C ATOM 252 H ILE A1703 9.392 37.547 16.883 1.00 0.00 H ATOM 253 N TYR A1704 6.764 39.064 18.402 1.00 24.27 N ATOM 254 CA TYR A1704 5.409 39.482 18.789 1.00 24.64 C ATOM 255 C TYR A1704 4.702 38.536 19.765 1.00 24.67 C ATOM 256 O TYR A1704 3.713 38.934 20.377 1.00 25.41 O ATOM 257 CB TYR A1704 4.526 39.767 17.559 1.00 25.22 C ATOM 258 CG TYR A1704 4.407 38.645 16.548 1.00 25.63 C ATOM 259 CD1 TYR A1704 3.561 37.563 16.772 1.00 25.97 C ATOM 260 CD2 TYR A1704 5.125 38.681 15.352 1.00 25.93 C ATOM 261 CE1 TYR A1704 3.438 36.544 15.841 1.00 26.78 C ATOM 262 CE2 TYR A1704 5.008 37.671 14.416 1.00 26.68 C ATOM 263 CZ TYR A1704 4.163 36.607 14.660 1.00 27.16 C ATOM 264 OH TYR A1704 4.042 35.602 13.726 1.00 28.41 O ATOM 265 HH TYR A1704 3.402 34.923 14.055 1.00 0.00 H ATOM 266 H TYR A1704 6.914 38.642 17.463 1.00 0.00 H ATOM 267 N CYS A1705 5.196 37.308 19.916 1.00 24.60 N ATOM 268 CA CYS A1705 4.701 36.371 20.944 1.00 25.01 C ATOM 269 C CYS A1705 5.435 36.512 22.272 1.00 24.23 C ATOM 270 O CYS A1705 4.942 36.046 23.294 1.00 24.54 O ATOM 271 CB CYS A1705 4.823 34.918 20.467 1.00 25.97 C ATOM 272 SG CYS A1705 3.786 34.534 19.042 1.00 27.52 S ATOM 273 H CYS A1705 5.961 36.997 19.284 1.00 0.00 H ATOM 274 N HIS A1706 6.608 37.145 22.254 1.00 23.37 N ATOM 275 CA HIS A1706 7.411 37.322 23.462 1.00 22.93 C ATOM 276 C HIS A1706 6.720 38.227 24.497 1.00 23.41 C ATOM 277 O HIS A1706 6.096 39.224 24.133 1.00 23.38 O ATOM 278 CB HIS A1706 8.791 37.894 23.105 1.00 22.67 C ATOM 279 CG HIS A1706 9.827 37.640 24.152 1.00 22.69 C ATOM 280 ND1 HIS A1706 9.902 38.371 25.318 1.00 22.96 N ATOM 281 CD2 HIS A1706 10.818 36.720 24.219 1.00 22.54 C ATOM 282 CE1 HIS A1706 10.898 37.916 26.055 1.00 23.12 C ATOM 283 NE2 HIS A1706 11.467 36.911 25.414 1.00 22.81 N ATOM 284 H HIS A1706 6.962 37.524 21.353 1.00 0.00 H ATOM 285 N ARG A1707 6.805 37.842 25.772 1.00 23.39 N ATOM 286 CA ARG A1707 6.361 38.666 26.903 1.00 24.33 C ATOM 287 C ARG A1707 7.469 38.589 27.966 1.00 24.64 C ATOM 288 O ARG A1707 7.801 37.483 28.394 1.00 24.30 O ATOM 289 CB ARG A1707 5.030 38.152 27.477 1.00 24.95 C ATOM 290 CG ARG A1707 3.865 38.122 26.489 1.00 25.09 C ATOM 291 CD ARG A1707 3.429 39.516 26.058 1.00 25.42 C ATOM 292 NE ARG A1707 2.264 39.486 25.175 1.00 26.05 N ATOM 293 CZ ARG A1707 2.280 39.345 23.843 1.00 25.65 C ATOM 294 NH1 ARG A1707 3.412 39.196 23.157 1.00 24.91 N ATOM 295 NH2 ARG A1707 1.125 39.342 23.180 1.00 26.39 N ATOM 296 HE ARG A1707 1.332 39.584 25.625 1.00 0.00 H ATOM 297 HH12 ARG A1707 3.383 39.089 22.123 1.00 0.00 H ATOM 298 HH11 ARG A1707 4.325 39.186 23.655 1.00 0.00 H ATOM 299 HH22 ARG A1707 1.119 39.234 22.146 1.00 0.00 H ATOM 300 HH21 ARG A1707 0.229 39.448 23.697 1.00 0.00 H ATOM 301 H ARG A1707 7.209 36.905 25.976 1.00 0.00 H ATOM 302 N PRO A1708 8.062 39.711 28.392 1.00 25.47 N ATOM 303 CA PRO A1708 7.669 41.085 28.040 1.00 26.28 C ATOM 304 C PRO A1708 7.909 41.500 26.590 1.00 26.00 C ATOM 305 O PRO A1708 8.579 40.790 25.840 1.00 24.98 O ATOM 306 CB PRO A1708 8.525 41.962 28.978 1.00 27.10 C ATOM 307 CG PRO A1708 9.407 41.041 29.750 1.00 26.92 C ATOM 308 CD PRO A1708 9.314 39.669 29.165 1.00 25.85 C ATOM 309 N LYS A1709 7.350 42.653 26.233 1.00 27.18 N ATOM 310 CA LYS A1709 7.351 43.167 24.861 1.00 28.16 C ATOM 311 C LYS A1709 8.741 43.212 24.251 1.00 28.31 C ATOM 312 O LYS A1709 9.670 43.720 24.872 1.00 28.72 O ATOM 313 CB LYS A1709 6.752 44.580 24.799 1.00 29.33 C ATOM 314 CG LYS A1709 6.653 45.161 23.387 1.00 29.72 C ATOM 315 CD LYS A1709 5.972 46.521 23.366 1.00 31.30 C ATOM 316 CE LYS A1709 6.882 47.623 23.886 1.00 32.99 C ATOM 317 NZ LYS A1709 6.260 48.972 23.787 1.00 34.79 N ATOM 318 HZ1 LYS A1709 6.042 49.180 22.792 1.00 0.00 H ATOM 319 HZ2 LYS A1709 5.383 48.990 24.346 1.00 0.00 H ATOM 320 HZ3 LYS A1709 6.922 49.685 24.154 1.00 0.00 H ATOM 321 H LYS A1709 6.886 43.222 26.970 1.00 0.00 H ATOM 322 N MET A1710 8.851 42.688 23.034 1.00 28.80 N ATOM 323 CA MET A1710 10.064 42.760 22.235 1.00 30.29 C ATOM 324 C MET A1710 9.695 43.385 20.892 1.00 31.01 C ATOM 325 O MET A1710 9.105 42.725 20.046 1.00 30.12 O ATOM 326 CB MET A1710 10.631 41.354 22.046 1.00 30.55 C ATOM 327 CG MET A1710 11.942 41.288 21.287 1.00 31.46 C ATOM 328 SD MET A1710 12.563 39.599 21.178 1.00 32.41 S ATOM 329 CE MET A1710 13.128 39.334 22.859 1.00 31.81 C ATOM 330 H MET A1710 8.025 42.200 22.632 1.00 0.00 H ATOM 331 N GLU A1711 10.029 44.661 20.713 1.00 32.82 N ATOM 332 CA GLU A1711 9.647 45.412 19.503 1.00 34.52 C ATOM 333 C GLU A1711 10.506 45.111 18.281 1.00 34.22 C ATOM 334 O GLU A1711 10.115 45.447 17.175 1.00 34.56 O ATOM 335 CB GLU A1711 9.683 46.929 19.754 1.00 37.21 C ATOM 336 CG GLU A1711 8.528 47.443 20.591 1.00 38.91 C ATOM 337 CD GLU A1711 8.394 48.958 20.537 1.00 41.56 C ATOM 338 OE1 GLU A1711 9.371 49.655 20.892 1.00 43.63 O ATOM 339 OE2 GLU A1711 7.311 49.448 20.129 1.00 43.47 O ATOM 340 H GLU A1711 10.578 45.145 21.452 1.00 0.00 H ATOM 341 N ALA A1712 11.678 44.516 18.473 1.00 34.01 N ATOM 342 CA ALA A1712 12.579 44.238 17.358 1.00 34.63 C ATOM 343 C ALA A1712 13.504 43.078 17.675 1.00 34.67 C ATOM 344 O ALA A1712 13.655 42.689 18.832 1.00 33.21 O ATOM 345 CB ALA A1712 13.390 45.480 17.021 1.00 36.04 C ATOM 346 H ALA A1712 11.959 44.243 19.436 1.00 0.00 H ATOM 347 N VAL A1713 14.116 42.536 16.628 1.00 35.81 N ATOM 348 CA VAL A1713 15.082 41.458 16.761 1.00 36.86 C ATOM 349 C VAL A1713 16.333 42.065 17.399 1.00 38.40 C ATOM 350 O VAL A1713 16.872 43.034 16.865 1.00 39.73 O ATOM 351 CB VAL A1713 15.438 40.834 15.391 1.00 38.15 C ATOM 352 CG1 VAL A1713 16.580 39.827 15.523 1.00 38.85 C ATOM 353 CG2 VAL A1713 14.210 40.178 14.757 1.00 37.76 C ATOM 354 H VAL A1713 13.896 42.896 15.678 1.00 0.00 H ATOM 355 N PRO A1714 16.782 41.521 18.548 1.00 38.92 N ATOM 356 CA PRO A1714 17.962 42.085 19.218 1.00 40.50 C ATOM 357 C PRO A1714 19.272 41.827 18.469 1.00 42.52 C ATOM 358 O PRO A1714 19.420 40.790 17.814 1.00 42.33 O ATOM 359 CB PRO A1714 17.969 41.384 20.581 1.00 39.58 C ATOM 360 CG PRO A1714 17.218 40.124 20.372 1.00 38.36 C ATOM 361 CD PRO A1714 16.196 40.403 19.313 1.00 37.82 C ATOM 362 N GLU A1715 20.200 42.780 18.573 1.00 44.88 N ATOM 363 CA GLU A1715 21.521 42.681 17.942 1.00 47.35 C ATOM 364 C GLU A1715 22.422 41.688 18.673 1.00 47.83 C ATOM 365 O GLU A1715 23.150 40.927 18.036 1.00 49.32 O ATOM 366 CB GLU A1715 22.206 44.052 17.892 1.00 49.43 C ATOM 367 H GLU A1715 19.977 43.632 19.126 1.00 0.00 H ATOM 368 N GLY A1716 22.367 41.694 20.004 1.00 47.35 N ATOM 369 CA GLY A1716 23.143 40.757 20.820 1.00 47.33 C ATOM 370 C GLY A1716 22.519 39.372 20.842 1.00 45.79 C ATOM 371 O GLY A1716 21.476 39.142 20.221 1.00 45.08 O ATOM 372 H GLY A1716 21.753 42.386 20.479 1.00 0.00 H ATOM 373 N ASP A1717 23.159 38.454 21.567 1.00 44.81 N ATOM 374 CA ASP A1717 22.681 37.074 21.683 1.00 43.09 C ATOM 375 C ASP A1717 21.357 36.994 22.435 1.00 40.15 C ATOM 376 O ASP A1717 21.163 37.700 23.425 1.00 40.05 O ATOM 377 CB ASP A1717 23.705 36.187 22.411 1.00 43.95 C ATOM 378 CG ASP A1717 24.976 35.944 21.600 1.00 46.21 C ATOM 379 OD1 ASP A1717 24.948 36.042 20.354 1.00 47.26 O ATOM 380 OD2 ASP A1717 26.013 35.632 22.223 1.00 47.12 O ATOM 381 H ASP A1717 24.028 38.727 22.068 1.00 0.00 H ATOM 382 N TRP A1718 20.456 36.134 21.958 1.00 37.91 N ATOM 383 CA TRP A1718 19.206 35.830 22.658 1.00 35.59 C ATOM 384 C TRP A1718 19.162 34.341 23.019 1.00 35.04 C ATOM 385 O TRP A1718 19.455 33.480 22.182 1.00 35.11 O ATOM 386 CB TRP A1718 17.981 36.209 21.815 1.00 34.70 C ATOM 387 CG TRP A1718 16.701 35.848 22.502 1.00 33.33 C ATOM 388 CD1 TRP A1718 16.132 36.492 23.559 1.00 32.77 C ATOM 389 CD2 TRP A1718 15.859 34.728 22.211 1.00 32.72 C ATOM 390 NE1 TRP A1718 14.977 35.849 23.940 1.00 32.26 N ATOM 391 CE2 TRP A1718 14.783 34.765 23.127 1.00 31.97 C ATOM 392 CE3 TRP A1718 15.905 33.700 21.261 1.00 32.98 C ATOM 393 CZ2 TRP A1718 13.760 33.812 23.122 1.00 31.80 C ATOM 394 CZ3 TRP A1718 14.886 32.751 21.251 1.00 32.64 C ATOM 395 CH2 TRP A1718 13.827 32.814 22.180 1.00 32.40 C ATOM 396 HE1 TRP A1718 14.353 36.139 24.719 1.00 0.00 H ATOM 397 H TRP A1718 20.649 35.660 21.053 1.00 0.00 H ATOM 398 N PHE A1719 18.797 34.058 24.270 1.00 34.14 N ATOM 399 CA PHE A1719 18.668 32.693 24.767 1.00 33.71 C ATOM 400 C PHE A1719 17.227 32.404 25.146 1.00 32.33 C ATOM 401 O PHE A1719 16.591 33.188 25.856 1.00 32.01 O ATOM 402 CB PHE A1719 19.614 32.446 25.946 1.00 34.29 C ATOM 403 CG PHE A1719 21.059 32.425 25.546 1.00 35.53 C ATOM 404 CD1 PHE A1719 21.578 31.332 24.856 1.00 36.36 C ATOM 405 CD2 PHE A1719 21.899 33.501 25.828 1.00 36.27 C ATOM 406 CE1 PHE A1719 22.906 31.309 24.461 1.00 37.71 C ATOM 407 CE2 PHE A1719 23.230 33.482 25.434 1.00 37.64 C ATOM 408 CZ PHE A1719 23.734 32.385 24.749 1.00 38.30 C ATOM 409 H PHE A1719 18.596 34.845 24.919 1.00 0.00 H ATOM 410 N CYS A1720 16.716 31.276 24.659 1.00 31.40 N ATOM 411 CA CYS A1720 15.381 30.812 25.025 1.00 30.55 C ATOM 412 C CYS A1720 15.347 30.339 26.485 1.00 30.31 C ATOM 413 O CYS A1720 16.390 30.181 27.132 1.00 29.54 O ATOM 414 CB CYS A1720 14.942 29.664 24.115 1.00 30.79 C ATOM 415 SG CYS A1720 15.671 28.069 24.562 1.00 31.43 S ATOM 416 H CYS A1720 17.284 30.708 23.998 1.00 0.00 H ATOM 417 N THR A1721 14.141 30.076 26.978 1.00 30.38 N ATOM 418 CA THR A1721 13.936 29.680 28.372 1.00 30.84 C ATOM 419 C THR A1721 14.542 28.322 28.744 1.00 31.07 C ATOM 420 O THR A1721 14.951 28.125 29.888 1.00 30.95 O ATOM 421 CB THR A1721 12.440 29.714 28.731 1.00 31.42 C ATOM 422 OG1 THR A1721 11.678 29.143 27.659 1.00 32.14 O ATOM 423 CG2 THR A1721 11.997 31.151 28.932 1.00 31.38 C ATOM 424 HG1 THR A1721 10.716 29.165 27.891 1.00 0.00 H ATOM 425 H THR A1721 13.315 30.154 26.352 1.00 0.00 H ATOM 426 N VAL A1722 14.628 27.402 27.785 1.00 31.41 N ATOM 427 CA VAL A1722 15.273 26.107 28.023 1.00 32.17 C ATOM 428 C VAL A1722 16.776 26.317 28.241 1.00 31.95 C ATOM 429 O VAL A1722 17.343 25.770 29.181 1.00 32.59 O ATOM 430 CB VAL A1722 15.015 25.101 26.877 1.00 33.24 C ATOM 431 CG1 VAL A1722 15.751 23.791 27.134 1.00 34.47 C ATOM 432 CG2 VAL A1722 13.518 24.848 26.716 1.00 33.66 C ATOM 433 H VAL A1722 14.229 27.607 26.847 1.00 0.00 H ATOM 434 N CYS A1723 17.407 27.128 27.394 1.00 31.46 N ATOM 435 CA CYS A1723 18.817 27.489 27.575 1.00 31.50 C ATOM 436 C CYS A1723 19.097 28.288 28.854 1.00 31.02 C ATOM 437 O CYS A1723 20.103 28.036 29.528 1.00 31.05 O ATOM 438 CB CYS A1723 19.353 28.226 26.351 1.00 31.85 C ATOM 439 SG CYS A1723 19.484 27.129 24.922 1.00 32.69 S ATOM 440 H CYS A1723 16.886 27.516 26.582 1.00 0.00 H ATOM 441 N LEU A1724 18.213 29.221 29.210 1.00 30.36 N ATOM 442 CA LEU A1724 18.339 29.940 30.489 1.00 30.64 C ATOM 443 C LEU A1724 18.338 28.988 31.684 1.00 30.92 C ATOM 444 O LEU A1724 19.074 29.207 32.655 1.00 31.06 O ATOM 445 CB LEU A1724 17.227 30.977 30.672 1.00 30.70 C ATOM 446 CG LEU A1724 17.241 32.202 29.760 1.00 31.08 C ATOM 447 CD1 LEU A1724 16.034 33.066 30.089 1.00 30.97 C ATOM 448 CD2 LEU A1724 18.533 33.002 29.897 1.00 31.90 C ATOM 449 H LEU A1724 17.421 29.445 28.574 1.00 0.00 H ATOM 450 N ALA A1725 17.530 27.932 31.601 1.00 30.88 N ATOM 451 CA ALA A1725 17.491 26.895 32.638 1.00 32.19 C ATOM 452 C ALA A1725 18.786 26.060 32.771 1.00 32.95 C ATOM 453 O ALA A1725 18.967 25.400 33.785 1.00 33.22 O ATOM 454 CB ALA A1725 16.296 25.971 32.421 1.00 32.43 C ATOM 455 H ALA A1725 16.906 27.840 30.774 1.00 0.00 H ATOM 456 N GLN A1726 19.663 26.080 31.763 1.00 33.69 N ATOM 457 CA GLN A1726 20.969 25.390 31.834 1.00 35.36 C ATOM 458 C GLN A1726 22.103 26.253 32.418 1.00 35.59 C ATOM 459 O GLN A1726 23.162 25.723 32.774 1.00 35.94 O ATOM 460 CB GLN A1726 21.395 24.873 30.450 1.00 36.70 C ATOM 461 CG GLN A1726 20.321 24.149 29.639 1.00 37.71 C ATOM 462 CD GLN A1726 19.472 23.191 30.460 1.00 38.92 C ATOM 463 OE1 GLN A1726 19.992 22.267 31.086 1.00 40.37 O ATOM 464 NE2 GLN A1726 18.151 23.410 30.459 1.00 39.10 N ATOM 465 HE22 GLN A1726 17.756 24.203 29.915 1.00 0.00 H ATOM 466 HE21 GLN A1726 17.520 22.787 31.002 1.00 0.00 H ATOM 467 H GLN A1726 19.418 26.600 30.896 1.00 0.00 H ATOM 468 N GLN A1727 21.888 27.564 32.526 1.00 35.39 N ATOM 469 CA GLN A1727 22.910 28.485 33.056 1.00 36.72 C ATOM 470 C GLN A1727 23.250 28.223 34.522 1.00 38.02 C ATOM 471 O GLN A1727 22.497 27.558 35.239 1.00 37.72 O ATOM 472 CB GLN A1727 22.456 29.946 32.914 1.00 36.10 C ATOM 473 CG GLN A1727 22.342 30.429 31.476 1.00 35.78 C ATOM 474 CD GLN A1727 21.900 31.881 31.354 1.00 36.04 C ATOM 475 OE1 GLN A1727 21.971 32.458 30.272 1.00 36.10 O ATOM 476 NE2 GLN A1727 21.432 32.477 32.460 1.00 35.77 N ATOM 477 HE22 GLN A1727 21.389 31.951 33.356 1.00 0.00 H ATOM 478 HE21 GLN A1727 21.112 33.466 32.422 1.00 0.00 H ATOM 479 H GLN A1727 20.970 27.950 32.227 1.00 0.00 H ATOM 480 N VAL A1728 24.394 28.755 34.949 1.00 40.08 N ATOM 481 CA VAL A1728 24.807 28.725 36.355 1.00 42.17 C ATOM 482 C VAL A1728 25.519 30.042 36.706 1.00 44.35 C ATOM 483 O VAL A1728 26.220 30.634 35.875 1.00 45.59 O ATOM 484 CB VAL A1728 25.682 27.476 36.660 1.00 43.04 C ATOM 485 CG1 VAL A1728 27.109 27.641 36.153 1.00 43.91 C ATOM 486 CG2 VAL A1728 25.681 27.158 38.150 1.00 43.91 C ATOM 487 OXT VAL A1728 25.395 30.565 37.816 1.00 46.06 O ATOM 488 H VAL A1728 25.021 29.211 34.255 1.00 0.00 H TER 489 VAL A1728 HETATM 490 ZN ZN A 1 4.708 32.748 17.863 1.00 29.55 ZN HETATM 491 ZN ZN A 2 17.728 27.741 23.498 1.00 32.19 ZN HETATM 492 O HOH 3 11.052 26.149 18.869 1.00 36.92 O HETATM 493 O HOH 4 22.467 28.085 28.369 1.00 36.31 O HETATM 494 O HOH 5 13.848 36.387 26.415 1.00 37.68 O HETATM 495 O HOH 6 -2.586 42.014 22.946 1.00 44.22 O HETATM 496 O HOH 7 6.516 41.124 22.243 1.00 20.79 O HETATM 497 O HOH 8 13.799 29.063 32.097 1.00 35.17 O HETATM 498 O HOH 9 0.464 39.454 29.026 1.00 50.33 O HETATM 499 O HOH 10 23.668 37.314 18.381 1.00 55.54 O HETATM 500 O HOH 11 2.330 33.599 14.207 1.00 53.00 O HETATM 501 O HOH 12 6.652 37.841 7.242 1.00 77.59 O HETATM 502 O HOH 13 22.821 30.941 28.189 1.00 39.13 O HETATM 503 O HOH 14 21.377 37.779 26.139 1.00 41.57 O HETATM 504 O HOH 15 14.229 33.836 27.071 1.00 43.90 O HETATM 505 O HOH 16 18.812 25.961 36.460 1.00 33.96 O HETATM 506 O HOH 17 20.118 44.717 20.507 1.00 49.00 O HETATM 507 O HOH 18 1.515 36.612 7.603 1.00 47.36 O HETATM 508 O HOH 19 2.263 35.682 23.836 1.00 28.26 O HETATM 509 O HOH 20 21.711 24.922 35.576 1.00 35.84 O HETATM 510 O HOH 21 15.332 43.914 20.677 1.00 49.00 O HETATM 511 O HOH 22 7.546 33.280 6.546 1.00 49.13 O HETATM 512 O HOH 23 27.617 32.886 34.896 1.00 51.29 O HETATM 513 O HOH 24 12.528 45.588 21.703 1.00 45.37 O HETATM 514 O HOH 25 13.311 43.745 14.183 1.00 39.34 O HETATM 515 O HOH 26 29.098 30.289 36.171 1.00 38.04 O HETATM 516 O HOH 27 17.542 28.380 16.744 1.00 45.91 O HETATM 517 O HOH 28 10.539 46.111 23.443 1.00 39.37 O HETATM 518 O HOH 29 5.904 43.809 28.517 1.00 38.14 O HETATM 519 O HOH 30 17.724 35.821 26.632 1.00 45.82 O HETATM 520 O HOH 31 0.377 36.608 25.761 1.00 42.89 O HETATM 521 O HOH 32 10.597 23.117 22.871 1.00 54.98 O HETATM 522 O HOH 33 0.209 42.949 24.075 1.00 56.50 O HETATM 523 O HOH 34 26.145 38.317 17.806 1.00 64.58 O HETATM 524 O HOH 35 4.196 42.782 22.692 1.00 28.86 O HETATM 525 O HOH 36 16.224 26.810 35.918 1.00 43.47 O HETATM 526 O HOH 37 16.590 45.870 19.343 1.00 46.77 O HETATM 527 O HOH 38 3.792 42.440 27.919 1.00 40.92 O HETATM 528 O HOH 39 3.420 43.260 25.324 1.00 35.68 O HETATM 529 O HOH 40 7.338 26.605 26.178 1.00 49.29 O HETATM 530 O HOH 41 13.802 47.954 20.255 1.00 40.84 O HETATM 531 O HOH 42 8.517 17.803 13.597 1.00 60.08 O HETATM 532 O HOH 43 25.893 39.648 13.098 1.00 72.31 O HETATM 533 N ALA A 44 21.371 38.819 17.638 1.00 0.24 N HETATM 534 CA ALA A 44 20.644 37.574 17.243 1.00 0.06 C HETATM 535 C ALA A 44 20.159 37.646 15.800 1.00 0.23 C HETATM 536 O ALA A 44 20.214 38.704 15.167 1.00 -0.39 O HETATM 537 N ALA A 44 19.692 36.508 15.294 1.00 -0.26 N HETATM 538 CA ALA A 44 19.183 36.400 13.930 1.00 0.13 C HETATM 539 C ALA A 44 17.815 35.726 13.899 1.00 0.20 C HETATM 540 O ALA A 44 17.365 35.142 14.892 1.00 -0.39 O HETATM 541 N ALA A 44 17.171 35.820 12.739 1.00 -0.26 N HETATM 542 CA ALA A 44 15.844 35.257 12.510 1.00 0.16 C HETATM 543 C ALA A 44 15.919 34.085 11.544 1.00 0.21 C HETATM 544 O ALA A 44 16.953 33.854 10.914 1.00 -0.39 O HETATM 545 N ALA A 44 14.813 33.356 11.430 1.00 -0.26 N HETATM 546 CA ALA A 44 14.708 32.237 10.484 1.00 0.13 C HETATM 547 C ALA A 44 14.750 32.695 9.015 1.00 0.20 C HETATM 548 O ALA A 44 15.131 31.917 8.140 1.00 -0.39 O HETATM 549 N ALA A 44 14.356 33.945 8.756 1.00 -0.26 N HETATM 550 CA ALA A 44 14.481 34.551 7.425 1.00 0.13 C HETATM 551 C ALA A 44 15.934 34.907 7.101 1.00 0.20 C HETATM 552 O ALA A 44 16.429 34.570 6.023 1.00 -0.39 O HETATM 553 N ALA A 44 16.604 35.590 8.031 1.00 -0.26 N HETATM 554 CA ALA A 44 18.010 35.989 7.854 1.00 0.16 C HETATM 555 C ALA A 44 18.991 34.808 7.854 1.00 0.21 C HETATM 556 O ALA A 44 20.082 34.921 7.295 1.00 -0.39 O HETATM 557 N ALA A 44 18.609 33.692 8.481 1.00 -0.26 N HETATM 558 CA ALA A 44 19.400 32.458 8.429 1.00 0.13 C HETATM 559 C ALA A 44 19.310 31.811 7.044 1.00 0.20 C HETATM 560 O ALA A 44 20.336 31.609 6.389 1.00 -0.39 O HETATM 561 N ALA A 44 18.084 31.500 6.612 1.00 -0.27 N HETATM 562 CA ALA A 44 17.823 30.893 5.295 1.00 0.09 C HETATM 563 C ALA A 44 17.193 31.905 4.338 1.00 0.06 C HETATM 564 O ALA A 44 17.824 32.891 3.956 1.00 -0.57 O HETATM 565 OXT ALA A 44 16.041 31.756 3.929 1.00 -0.57 O HETATM 566 CB ALA A 44 16.917 29.660 5.431 1.00 -0.02 C HETATM 567 CG ALA A 44 15.450 29.963 5.707 1.00 -0.06 C HETATM 568 H52 ALA A 44 14.889 29.020 5.787 1.00 0.02 H HETATM 569 H53 ALA A 44 15.039 30.565 4.884 1.00 0.02 H HETATM 570 H54 ALA A 44 15.362 30.523 6.650 1.00 0.02 H HETATM 571 H50 ALA A 44 17.300 29.046 6.259 1.00 0.03 H HETATM 572 H51 ALA A 44 16.976 29.089 4.493 1.00 0.03 H HETATM 573 H49 ALA A 44 18.785 30.570 4.871 1.00 0.07 H HETATM 574 H48 ALA A 44 17.306 31.688 7.212 1.00 0.19 H HETATM 575 CB ALA A 44 18.943 31.480 9.503 1.00 -0.02 C HETATM 576 H45 ALA A 44 19.549 30.563 9.446 1.00 0.03 H HETATM 577 H46 ALA A 44 17.884 31.230 9.345 1.00 0.03 H HETATM 578 H47 ALA A 44 19.067 31.940 10.495 1.00 0.03 H HETATM 579 H44 ALA A 44 20.452 32.715 8.622 1.00 0.08 H HETATM 580 H43 ALA A 44 17.756 33.698 9.003 1.00 0.19 H HETATM 581 CB ALA A 44 18.461 37.006 8.924 1.00 0.09 C HETATM 582 OG1 ALA A 44 18.185 36.488 10.231 1.00 -0.39 O HETATM 583 H39 ALA A 44 17.252 36.332 10.318 1.00 0.21 H HETATM 584 CG2 ALA A 44 17.738 38.333 8.744 1.00 -0.03 C HETATM 585 H40 ALA A 44 18.074 39.041 9.516 1.00 0.03 H HETATM 586 H41 ALA A 44 16.654 38.175 8.838 1.00 0.03 H HETATM 587 H42 ALA A 44 17.964 38.742 7.748 1.00 0.03 H HETATM 588 H38 ALA A 44 19.544 37.172 8.823 1.00 0.06 H HETATM 589 H37 ALA A 44 18.082 36.479 6.872 1.00 0.08 H HETATM 590 H36 ALA A 44 16.135 35.840 8.878 1.00 0.19 H HETATM 591 CB ALA A 44 13.603 35.790 7.317 1.00 -0.02 C HETATM 592 H33 ALA A 44 13.710 36.229 6.314 1.00 0.03 H HETATM 593 H34 ALA A 44 13.912 36.526 8.074 1.00 0.03 H HETATM 594 H35 ALA A 44 12.552 35.511 7.484 1.00 0.03 H HETATM 595 H32 ALA A 44 14.135 33.816 6.683 1.00 0.08 H HETATM 596 H31 ALA A 44 13.961 34.488 9.497 1.00 0.19 H HETATM 597 CB ALA A 44 13.451 31.419 10.757 1.00 -0.02 C HETATM 598 H28 ALA A 44 13.392 30.588 10.039 1.00 0.03 H HETATM 599 H29 ALA A 44 12.565 32.061 10.648 1.00 0.03 H HETATM 600 H30 ALA A 44 13.490 31.018 11.780 1.00 0.03 H HETATM 601 H27 ALA A 44 15.577 31.583 10.650 1.00 0.08 H HETATM 602 H26 ALA A 44 14.027 33.577 12.007 1.00 0.19 H HETATM 603 CB ALA A 44 14.889 36.320 11.934 1.00 0.09 C HETATM 604 OG1 ALA A 44 15.359 36.757 10.651 1.00 -0.39 O HETATM 605 H22 ALA A 44 16.227 37.133 10.744 1.00 0.21 H HETATM 606 CG2 ALA A 44 14.801 37.509 12.871 1.00 -0.03 C HETATM 607 H23 ALA A 44 14.117 38.259 12.448 1.00 0.03 H HETATM 608 H24 ALA A 44 15.800 37.953 12.995 1.00 0.03 H HETATM 609 H25 ALA A 44 14.422 37.178 13.849 1.00 0.03 H HETATM 610 H21 ALA A 44 13.888 35.877 11.820 1.00 0.06 H HETATM 611 H20 ALA A 44 15.444 34.902 13.471 1.00 0.08 H HETATM 612 H19 ALA A 44 17.619 36.301 11.985 1.00 0.19 H HETATM 613 CB ALA A 44 20.178 35.643 13.041 1.00 -0.01 C HETATM 614 CG ALA A 44 20.461 34.202 13.445 1.00 -0.01 C HETATM 615 CD ALA A 44 21.366 33.525 12.428 1.00 -0.04 C HETATM 616 NE ALA A 44 21.494 32.093 12.676 1.00 0.22 N HETATM 617 H16 ALA A 44 22.100 31.685 11.982 1.00 0.20 H HETATM 618 H17 ALA A 44 20.585 31.660 12.625 1.00 0.20 H HETATM 619 H18 ALA A 44 21.886 31.944 13.593 1.00 0.20 H HETATM 620 H14 ALA A 44 22.364 33.985 12.480 1.00 0.08 H HETATM 621 H15 ALA A 44 20.945 33.675 11.423 1.00 0.08 H HETATM 622 H12 ALA A 44 19.511 33.651 13.506 1.00 0.03 H HETATM 623 H13 ALA A 44 20.953 34.193 14.428 1.00 0.03 H HETATM 624 H10 ALA A 44 21.131 36.192 13.057 1.00 0.03 H HETATM 625 H11 ALA A 44 19.777 35.634 12.017 1.00 0.03 H HETATM 626 H9 ALA A 44 19.070 37.418 13.528 1.00 0.08 H HETATM 627 H8 ALA A 44 19.689 35.692 15.872 1.00 0.19 H HETATM 628 CB ALA A 44 19.471 37.322 18.180 1.00 -0.00 C HETATM 629 H5 ALA A 44 18.949 36.403 17.875 1.00 0.03 H HETATM 630 H6 ALA A 44 18.775 38.172 18.133 1.00 0.03 H HETATM 631 H7 ALA A 44 19.842 37.208 19.209 1.00 0.03 H HETATM 632 H4 ALA A 44 21.343 36.729 17.328 1.00 0.11 H HETATM 633 H1 ALA A 44 21.678 38.740 18.595 1.00 0.20 H HETATM 634 H2 ALA A 44 20.754 39.611 17.547 1.00 0.20 H HETATM 635 H3 ALA A 44 22.171 38.946 17.038 1.00 0.20 H CONECT 1 2 13 14 15 CONECT 13 1 CONECT 14 1 CONECT 15 1 CONECT 38 37 490 CONECT 62 61 490 CONECT 175 174 491 CONECT 196 195 491 CONECT 239 238 241 490 CONECT 272 271 490 CONECT 415 414 491 CONECT 439 438 491 CONECT 490 38 62 239 272 CONECT 491 175 196 415 439 CONECT 533 534 633 634 635 CONECT 534 533 535 628 632 CONECT 535 534 536 537 CONECT 536 535 CONECT 537 535 538 627 CONECT 538 537 539 613 626 CONECT 539 538 540 541 CONECT 540 539 CONECT 541 539 542 612 CONECT 542 541 543 603 611 CONECT 543 542 544 545 CONECT 544 543 CONECT 545 543 546 602 CONECT 546 545 547 597 601 CONECT 547 546 548 549 CONECT 548 547 CONECT 549 547 550 596 CONECT 550 549 551 591 595 CONECT 551 550 552 553 CONECT 552 551 CONECT 553 551 554 590 CONECT 554 553 555 581 589 CONECT 555 554 556 557 CONECT 556 555 CONECT 557 555 558 580 CONECT 558 557 559 575 579 CONECT 559 558 560 561 CONECT 560 559 CONECT 561 559 562 574 CONECT 562 561 563 566 573 CONECT 563 562 564 565 CONECT 564 563 CONECT 565 563 CONECT 566 562 567 571 572 CONECT 567 566 568 569 570 CONECT 568 567 CONECT 569 567 CONECT 570 567 CONECT 571 566 CONECT 572 566 CONECT 573 562 CONECT 574 561 CONECT 575 558 576 577 578 CONECT 576 575 CONECT 577 575 CONECT 578 575 CONECT 579 558 CONECT 580 557 CONECT 581 554 582 584 588 CONECT 582 581 583 CONECT 583 582 CONECT 584 581 585 586 587 CONECT 585 584 CONECT 586 584 CONECT 587 584 CONECT 588 581 CONECT 589 554 CONECT 590 553 CONECT 591 550 592 593 594 CONECT 592 591 CONECT 593 591 CONECT 594 591 CONECT 595 550 CONECT 596 549 CONECT 597 546 598 599 600 CONECT 598 597 CONECT 599 597 CONECT 600 597 CONECT 601 546 CONECT 602 545 CONECT 603 542 604 606 610 CONECT 604 603 605 CONECT 605 604 CONECT 606 603 607 608 609 CONECT 607 606 CONECT 608 606 CONECT 609 606 CONECT 610 603 CONECT 611 542 CONECT 612 541 CONECT 613 538 614 624 625 CONECT 614 613 615 622 623 CONECT 615 614 616 620 621 CONECT 616 615 617 618 619 CONECT 617 616 CONECT 618 616 CONECT 619 616 CONECT 620 615 CONECT 621 615 CONECT 622 614 CONECT 623 614 CONECT 624 613 CONECT 625 613 CONECT 626 538 CONECT 627 537 CONECT 628 534 629 630 631 CONECT 629 628 CONECT 630 628 CONECT 631 628 CONECT 632 534 CONECT 633 533 CONECT 634 533 CONECT 635 533 MASTER 0 0 0 0 0 0 0 0 634 1 117 5 END
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RCSB PDB
PDBbind
10-mer
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PDBbind
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PDBbind
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10-mer
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RCSB PDB
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10-mer
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RCSB PDB
PDBbind
10-mer
2ig0
RCSB PDB
PDBbind
10-mer
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PDBbind
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PDBbind
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10-mer
3dpc
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10-mer
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PDBbind
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PDBbind
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RCSB PDB
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PDBbind
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PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
10-mer
4nmr
RCSB PDB
PDBbind
10-mer
4nms
RCSB PDB
PDBbind
10-mer
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PDBbind
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4nmv
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PDBbind
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4o2c
RCSB PDB
PDBbind
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4oz1
RCSB PDB
PDBbind
10-mer
4p0a
RCSB PDB
PDBbind
10-mer
4p0b
RCSB PDB
PDBbind
10-mer
4qok
RCSB PDB
PDBbind
10-mer
4rqz
RCSB PDB
PDBbind
10-mer
4u90
RCSB PDB
PDBbind
10-mer
4v11
RCSB PDB
PDBbind
10-mer
4wj5
RCSB PDB
PDBbind
10-mer
4x1n
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PDBbind
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4x8n
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PDBbind
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PDBbind
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4z0u
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4z7i
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4zhl
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4zhm
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5ab0
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PDBbind
10-mer
5aei
RCSB PDB
PDBbind
10-mer
5azg
RCSB PDB
PDBbind
10-mer
5c0m
RCSB PDB
PDBbind
10-mer
5c11
RCSB PDB
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10-mer
5c13
RCSB PDB
PDBbind
10-mer
5d6y
RCSB PDB
PDBbind
10-mer
5gp7
RCSB PDB
PDBbind
10-mer
5gs4
RCSB PDB
PDBbind
10-mer
5gtr
RCSB PDB
PDBbind
10-mer
5iaw
RCSB PDB
PDBbind
10-mer
5j31
RCSB PDB
PDBbind
10-mer
5jzi
RCSB PDB
PDBbind
10-mer
5myo
RCSB PDB
PDBbind
10-mer
5n1y
RCSB PDB
PDBbind
10-mer
5nx2
RCSB PDB
PDBbind
10-mer
5t6z
RCSB PDB
PDBbind
10-mer
5t70
RCSB PDB
PDBbind
10-mer
5t8r
RCSB PDB
PDBbind
10-mer
5vnb
RCSB PDB
PDBbind
10-mer
5w7i
RCSB PDB
PDBbind
10-mer
5w7j
RCSB PDB
PDBbind
10-mer
5wkf
RCSB PDB
PDBbind
10-mer
5wkh
RCSB PDB
PDBbind
10-mer
6ar2
RCSB PDB
PDBbind
10-mer
6buu
RCSB PDB
PDBbind
10-mer
6mim
RCSB PDB
PDBbind
10-mer
6qtx
RCSB PDB
PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
6iiw
RCSB PDB
PDBbind
10-mer
6hzx
RCSB PDB
PDBbind
10-mer
6hoi
RCSB PDB
PDBbind
10-mer
6dkp
RCSB PDB
PDBbind
10-mer
6a8n
RCSB PDB
PDBbind
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5zys
RCSB PDB
PDBbind
10-mer
Entry Information
PDB ID
6fkp
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
BAZ2A PHD
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
2(Å)
Affinity (Kd/Ki/IC50)
IC50=0.3uM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) ACS Chem. Biol. Vol. 13: pp. 915-921
Ligand Properties
Formula
C
2
9
H
5
5
N
9
O
1
1
Molecular Weight
705.801
Exact Mass
705.402
No. of atoms
104
No. of bonds
103
Polar Surface Area
336.74
LOGP Value
-5.19 (
Computed with XLOGP3
)
-3.92 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 11
No. of Hydrogen Bond Acceptors: 11
No. of Rotatable Bonds: 29
No. of Nitrogen and Oxygen Atoms: 20
No. of Rings: 0
Canonical SMILES
CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH3+])C)C)C
InChI String
InChI=1S/C29H53N9O11/c1-8-18(29(48)49)35-24(43)14(4)34-27(46)20(16(6)39)37-25(44)15(5)32-23(42)13(3)33-28(47)21(17(7)40)38-26(45)19(10-9-11-30)36-22(41)12(2)31/h12-21,39-40H,8-11,30-31H2,1-7H3,(H,32,42)(H,33,47)(H,34,46)(H,35,43)(H,36,41)(H,37,44)(H,38,45)(H,48,49)/p+2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/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):
Q9UIF9
Entrez Gene ID
NCBI Entrez Gene ID:
11176
ASD
Information of known allosteric effects of PDB entries
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