Browse entries in the PDBbind-CN Database
HEADER 2KGI_COMPLEX COMPND 2KGI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 52 SER VAL CYS ALA ALA GLN ASN CYS GLN ARG PRO CYS LYS SEQRES 2 A 52 ASP LYS VAL ASP TRP VAL GLN CYS ASP GLY GLY CYS ASP SEQRES 3 A 52 GLU TRP PHE HIS GLN VAL CYS VAL GLY VAL SER PRO GLU SEQRES 4 A 52 MET ALA GLU ASN GLU ASP TYR ILE CYS ILE ASN CYS ALA HET ZN A 1 1 HET ZN A 2 1 HET ALA A 55 170 ATOM 1 N SER A 1 -7.296 -9.545 -1.810 1.00 0.00 N ATOM 2 CA SER A 1 -6.242 -9.090 -2.748 1.00 0.00 C ATOM 3 C SER A 1 -4.886 -8.941 -2.017 1.00 0.00 C ATOM 4 O SER A 1 -4.794 -8.310 -0.937 1.00 0.00 O ATOM 5 CB SER A 1 -6.656 -7.758 -3.397 1.00 0.00 C ATOM 6 OG SER A 1 -7.929 -7.867 -4.049 1.00 0.00 O ATOM 7 HA SER A 1 -6.123 -9.840 -3.530 1.00 0.00 H ATOM 8 HB2 SER A 1 -5.904 -7.473 -4.132 1.00 0.00 H ATOM 9 HB3 SER A 1 -6.717 -6.991 -2.625 1.00 0.00 H ATOM 10 HG SER A 1 -8.166 -6.996 -4.455 1.00 0.00 H ATOM 11 HN3 SER A 1 -7.401 -8.849 -1.044 1.00 0.00 H ATOM 12 HN2 SER A 1 -7.027 -10.466 -1.408 1.00 0.00 H ATOM 13 HN1 SER A 1 -8.197 -9.638 -2.321 1.00 0.00 H ATOM 14 N VAL A 2 -3.853 -9.508 -2.595 1.00 0.00 N ATOM 15 CA VAL A 2 -2.531 -9.468 -2.023 1.00 0.00 C ATOM 16 C VAL A 2 -1.690 -8.525 -2.859 1.00 0.00 C ATOM 17 O VAL A 2 -1.848 -8.469 -4.078 1.00 0.00 O ATOM 18 CB VAL A 2 -1.849 -10.872 -2.037 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.500 -10.847 -1.316 1.00 0.00 C ATOM 20 CG2 VAL A 2 -2.752 -11.929 -1.440 1.00 0.00 C ATOM 21 HA VAL A 2 -2.612 -9.138 -0.987 1.00 0.00 H ATOM 22 HB VAL A 2 -1.668 -11.131 -3.080 1.00 0.00 H ATOM 23 HG11 VAL A 2 0.162 -10.136 -1.811 1.00 0.00 H ATOM 24 HG12 VAL A 2 -0.649 -10.545 -0.279 1.00 0.00 H ATOM 25 HG13 VAL A 2 -0.055 -11.842 -1.346 1.00 0.00 H ATOM 26 HG21 VAL A 2 -2.984 -11.666 -0.408 1.00 0.00 H ATOM 27 HG22 VAL A 2 -3.674 -11.986 -2.018 1.00 0.00 H ATOM 28 HG23 VAL A 2 -2.246 -12.894 -1.466 1.00 0.00 H ATOM 29 H VAL A 2 -3.994 -10.004 -3.498 1.00 0.00 H ATOM 30 N CYS A 3 -0.843 -7.783 -2.219 1.00 0.00 N ATOM 31 CA CYS A 3 -0.021 -6.811 -2.883 1.00 0.00 C ATOM 32 C CYS A 3 1.405 -7.372 -2.916 1.00 0.00 C ATOM 33 O CYS A 3 1.661 -8.424 -2.317 1.00 0.00 O ATOM 34 CB CYS A 3 -0.023 -5.521 -2.121 1.00 0.00 C ATOM 35 SG CYS A 3 1.284 -5.452 -0.917 1.00 0.00 S ATOM 36 HA CYS A 3 -0.398 -6.618 -3.887 1.00 0.00 H ATOM 37 HB2 CYS A 3 -0.979 -5.417 -1.608 1.00 0.00 H ATOM 38 HB3 CYS A 3 0.102 -4.697 -2.824 1.00 0.00 H ATOM 39 HG CYS A 3 1.131 -6.485 -0.015 1.00 0.00 H ATOM 40 H CYS A 3 -0.755 -7.895 -1.189 1.00 0.00 H ATOM 41 N ALA A 4 2.335 -6.688 -3.556 1.00 0.00 N ATOM 42 CA ALA A 4 3.652 -7.270 -3.650 1.00 0.00 C ATOM 43 C ALA A 4 4.692 -6.633 -2.707 1.00 0.00 C ATOM 44 O ALA A 4 5.578 -5.892 -3.131 1.00 0.00 O ATOM 45 CB ALA A 4 4.135 -7.133 -5.058 1.00 0.00 C ATOM 46 HA ALA A 4 3.554 -8.312 -3.346 1.00 0.00 H ATOM 47 HB1 ALA A 4 3.450 -7.653 -5.728 1.00 0.00 H ATOM 48 HB2 ALA A 4 4.175 -6.077 -5.326 1.00 0.00 H ATOM 49 HB3 ALA A 4 5.130 -7.569 -5.143 1.00 0.00 H ATOM 50 H ALA A 4 2.126 -5.761 -3.978 1.00 0.00 H ATOM 51 N ALA A 5 4.528 -6.868 -1.415 1.00 0.00 N ATOM 52 CA ALA A 5 5.639 -6.645 -0.455 1.00 0.00 C ATOM 53 C ALA A 5 6.190 -7.958 0.140 1.00 0.00 C ATOM 54 O ALA A 5 5.461 -8.944 0.270 1.00 0.00 O ATOM 55 CB ALA A 5 5.183 -5.705 0.656 1.00 0.00 C ATOM 56 HA ALA A 5 6.458 -6.188 -1.010 1.00 0.00 H ATOM 57 HB1 ALA A 5 4.884 -4.751 0.223 1.00 0.00 H ATOM 58 HB2 ALA A 5 4.337 -6.148 1.181 1.00 0.00 H ATOM 59 HB3 ALA A 5 6.004 -5.547 1.356 1.00 0.00 H ATOM 60 H ALA A 5 3.610 -7.213 -1.068 1.00 0.00 H ATOM 61 N GLN A 6 7.502 -7.933 0.483 1.00 0.00 N ATOM 62 CA GLN A 6 8.245 -9.083 1.075 1.00 0.00 C ATOM 63 C GLN A 6 7.488 -9.811 2.203 1.00 0.00 C ATOM 64 O GLN A 6 7.374 -11.028 2.182 1.00 0.00 O ATOM 65 CB GLN A 6 9.597 -8.612 1.622 1.00 0.00 C ATOM 66 CG GLN A 6 10.474 -7.890 0.612 1.00 0.00 C ATOM 67 CD GLN A 6 11.791 -7.458 1.212 1.00 0.00 C ATOM 68 OE1 GLN A 6 12.775 -8.181 1.165 1.00 0.00 O ATOM 69 NE2 GLN A 6 11.818 -6.296 1.788 1.00 0.00 N ATOM 70 HA GLN A 6 8.371 -9.796 0.260 1.00 0.00 H ATOM 71 HB2 GLN A 6 9.409 -7.934 2.455 1.00 0.00 H ATOM 72 HB3 GLN A 6 10.141 -9.485 1.982 1.00 0.00 H ATOM 73 HG2 GLN A 6 10.671 -8.560 -0.225 1.00 0.00 H ATOM 74 HG3 GLN A 6 9.944 -7.008 0.253 1.00 0.00 H ATOM 75 HE22 GLN A 6 10.962 -5.706 1.810 1.00 0.00 H ATOM 76 HE21 GLN A 6 12.696 -5.954 2.228 1.00 0.00 H ATOM 77 H GLN A 6 8.027 -7.050 0.322 1.00 0.00 H ATOM 78 N ASN A 7 7.000 -9.073 3.178 1.00 0.00 N ATOM 79 CA ASN A 7 6.231 -9.690 4.262 1.00 0.00 C ATOM 80 C ASN A 7 4.862 -9.085 4.305 1.00 0.00 C ATOM 81 O ASN A 7 4.585 -8.191 5.095 1.00 0.00 O ATOM 82 CB ASN A 7 6.932 -9.579 5.637 1.00 0.00 C ATOM 83 CG ASN A 7 6.227 -10.373 6.760 1.00 0.00 C ATOM 84 OD1 ASN A 7 6.516 -11.559 6.970 1.00 0.00 O ATOM 85 ND2 ASN A 7 5.335 -9.741 7.490 1.00 0.00 N ATOM 86 HA ASN A 7 6.155 -10.757 4.051 1.00 0.00 H ATOM 87 HB2 ASN A 7 7.950 -9.955 5.536 1.00 0.00 H ATOM 88 HB3 ASN A 7 6.962 -8.528 5.925 1.00 0.00 H ATOM 89 HD22 ASN A 7 5.112 -8.745 7.291 1.00 0.00 H ATOM 90 HD21 ASN A 7 4.852 -10.237 8.266 1.00 0.00 H ATOM 91 H ASN A 7 7.161 -8.046 3.179 1.00 0.00 H ATOM 92 N CYS A 8 4.056 -9.467 3.363 1.00 0.00 N ATOM 93 CA CYS A 8 2.737 -8.969 3.274 1.00 0.00 C ATOM 94 C CYS A 8 1.677 -9.908 3.874 1.00 0.00 C ATOM 95 O CYS A 8 1.840 -11.124 3.921 1.00 0.00 O ATOM 96 CB CYS A 8 2.390 -8.556 1.838 1.00 0.00 C ATOM 97 SG CYS A 8 0.668 -8.090 1.628 1.00 0.00 S ATOM 98 HA CYS A 8 2.713 -8.075 3.897 1.00 0.00 H ATOM 99 HB2 CYS A 8 2.605 -9.394 1.175 1.00 0.00 H ATOM 100 HB3 CYS A 8 3.015 -7.707 1.562 1.00 0.00 H ATOM 101 HG CYS A 8 -0.140 -9.158 1.960 1.00 0.00 H ATOM 102 H CYS A 8 4.388 -10.155 2.658 1.00 0.00 H ATOM 103 N GLN A 9 0.604 -9.295 4.314 1.00 0.00 N ATOM 104 CA GLN A 9 -0.576 -9.990 4.768 1.00 0.00 C ATOM 105 C GLN A 9 -1.766 -9.576 3.899 1.00 0.00 C ATOM 106 O GLN A 9 -1.830 -8.429 3.408 1.00 0.00 O ATOM 107 CB GLN A 9 -0.873 -9.727 6.245 1.00 0.00 C ATOM 108 CG GLN A 9 0.218 -10.204 7.189 1.00 0.00 C ATOM 109 CD GLN A 9 -0.175 -10.056 8.636 1.00 0.00 C ATOM 110 OE1 GLN A 9 0.060 -9.037 9.259 1.00 0.00 O ATOM 111 NE2 GLN A 9 -0.775 -11.081 9.183 1.00 0.00 N ATOM 112 HA GLN A 9 -0.398 -11.061 4.671 1.00 0.00 H ATOM 113 HB2 GLN A 9 -1.001 -8.653 6.383 1.00 0.00 H ATOM 114 HB3 GLN A 9 -1.800 -10.239 6.505 1.00 0.00 H ATOM 115 HG2 GLN A 9 0.423 -11.255 6.986 1.00 0.00 H ATOM 116 HG3 GLN A 9 1.119 -9.618 7.008 1.00 0.00 H ATOM 117 HE22 GLN A 9 -0.960 -11.936 8.621 1.00 0.00 H ATOM 118 HE21 GLN A 9 -1.067 -11.041 10.180 1.00 0.00 H ATOM 119 H GLN A 9 0.604 -8.255 4.337 1.00 0.00 H ATOM 120 N ARG A 10 -2.684 -10.496 3.702 1.00 0.00 N ATOM 121 CA ARG A 10 -3.879 -10.283 2.925 1.00 0.00 C ATOM 122 C ARG A 10 -5.019 -9.990 3.908 1.00 0.00 C ATOM 123 O ARG A 10 -5.548 -10.900 4.541 1.00 0.00 O ATOM 124 CB ARG A 10 -4.197 -11.550 2.116 1.00 0.00 C ATOM 125 CG ARG A 10 -5.341 -11.409 1.130 1.00 0.00 C ATOM 126 CD ARG A 10 -5.569 -12.722 0.384 1.00 0.00 C ATOM 127 NE ARG A 10 -6.518 -12.582 -0.739 1.00 0.00 N ATOM 128 CZ ARG A 10 -6.572 -13.417 -1.804 1.00 0.00 C ATOM 129 NH1 ARG A 10 -5.800 -14.503 -1.838 1.00 0.00 N ATOM 130 NH2 ARG A 10 -7.410 -13.163 -2.820 1.00 0.00 N ATOM 131 HA ARG A 10 -3.750 -9.453 2.231 1.00 0.00 H ATOM 132 HB2 ARG A 10 -3.303 -11.830 1.559 1.00 0.00 H ATOM 133 HB3 ARG A 10 -4.450 -12.345 2.817 1.00 0.00 H ATOM 134 HG2 ARG A 10 -6.249 -11.140 1.670 1.00 0.00 H ATOM 135 HG3 ARG A 10 -5.101 -10.625 0.412 1.00 0.00 H ATOM 136 HD2 ARG A 10 -5.964 -13.458 1.085 1.00 0.00 H ATOM 137 HD3 ARG A 10 -4.614 -13.071 -0.008 1.00 0.00 H ATOM 138 HE ARG A 10 -7.190 -11.789 -0.710 1.00 0.00 H ATOM 139 HH12 ARG A 10 -5.841 -15.145 -2.655 1.00 0.00 H ATOM 140 HH11 ARG A 10 -5.157 -14.709 -1.047 1.00 0.00 H ATOM 141 HH22 ARG A 10 -7.448 -13.807 -3.636 1.00 0.00 H ATOM 142 HH21 ARG A 10 -8.022 -12.322 -2.792 1.00 0.00 H ATOM 143 H ARG A 10 -2.540 -11.432 4.132 1.00 0.00 H ATOM 144 N PRO A 11 -5.359 -8.721 4.088 1.00 0.00 N ATOM 145 CA PRO A 11 -6.363 -8.322 5.075 1.00 0.00 C ATOM 146 C PRO A 11 -7.815 -8.608 4.633 1.00 0.00 C ATOM 147 O PRO A 11 -8.584 -9.223 5.371 1.00 0.00 O ATOM 148 CB PRO A 11 -6.120 -6.816 5.221 1.00 0.00 C ATOM 149 CG PRO A 11 -5.539 -6.390 3.905 1.00 0.00 C ATOM 150 CD PRO A 11 -4.773 -7.572 3.375 1.00 0.00 C ATOM 151 HA PRO A 11 -6.261 -8.885 6.003 1.00 0.00 H ATOM 152 HD3 PRO A 11 -4.910 -7.672 2.298 1.00 0.00 H ATOM 153 HD2 PRO A 11 -3.710 -7.478 3.598 1.00 0.00 H ATOM 154 HG3 PRO A 11 -4.871 -5.540 4.045 1.00 0.00 H ATOM 155 HG2 PRO A 11 -6.335 -6.115 3.213 1.00 0.00 H ATOM 156 HB2 PRO A 11 -7.057 -6.293 5.415 1.00 0.00 H ATOM 157 HB3 PRO A 11 -5.420 -6.617 6.032 1.00 0.00 H ATOM 158 N CYS A 12 -8.166 -8.105 3.447 1.00 0.00 N ATOM 159 CA CYS A 12 -9.495 -8.265 2.828 1.00 0.00 C ATOM 160 C CYS A 12 -10.684 -7.773 3.707 1.00 0.00 C ATOM 161 O CYS A 12 -11.833 -8.125 3.452 1.00 0.00 O ATOM 162 CB CYS A 12 -9.711 -9.704 2.351 1.00 0.00 C ATOM 163 SG CYS A 12 -8.537 -10.238 1.082 1.00 0.00 S ATOM 164 HA CYS A 12 -9.491 -7.602 1.963 1.00 0.00 H ATOM 165 HB2 CYS A 12 -10.718 -9.783 1.942 1.00 0.00 H ATOM 166 HB3 CYS A 12 -9.615 -10.369 3.209 1.00 0.00 H ATOM 167 HG CYS A 12 -8.814 -11.541 0.721 1.00 0.00 H ATOM 168 H CYS A 12 -7.451 -7.562 2.922 1.00 0.00 H ATOM 169 N LYS A 13 -10.401 -6.933 4.697 1.00 0.00 N ATOM 170 CA LYS A 13 -11.450 -6.338 5.523 1.00 0.00 C ATOM 171 C LYS A 13 -12.155 -5.224 4.769 1.00 0.00 C ATOM 172 O LYS A 13 -11.836 -4.980 3.608 1.00 0.00 O ATOM 173 CB LYS A 13 -10.904 -5.827 6.857 1.00 0.00 C ATOM 174 CG LYS A 13 -10.532 -6.917 7.849 1.00 0.00 C ATOM 175 CD LYS A 13 -10.034 -6.308 9.164 1.00 0.00 C ATOM 176 CE LYS A 13 -8.644 -5.705 9.041 1.00 0.00 C ATOM 177 NZ LYS A 13 -7.604 -6.752 8.887 1.00 0.00 N ATOM 178 HA LYS A 13 -12.174 -7.121 5.747 1.00 0.00 H ATOM 179 HB2 LYS A 13 -10.013 -5.233 6.655 1.00 0.00 H ATOM 180 HB3 LYS A 13 -11.664 -5.195 7.316 1.00 0.00 H ATOM 181 HG2 LYS A 13 -11.409 -7.533 8.049 1.00 0.00 H ATOM 182 HG3 LYS A 13 -9.744 -7.537 7.421 1.00 0.00 H ATOM 183 HD2 LYS A 13 -10.728 -5.526 9.471 1.00 0.00 H ATOM 184 HD3 LYS A 13 -10.010 -7.089 9.924 1.00 0.00 H ATOM 185 HE2 LYS A 13 -8.430 -5.123 9.938 1.00 0.00 H ATOM 186 HE3 LYS A 13 -8.618 -5.050 8.170 1.00 0.00 H ATOM 187 HZ1 LYS A 13 -7.618 -7.378 9.718 1.00 0.00 H ATOM 188 HZ2 LYS A 13 -7.798 -7.308 8.030 1.00 0.00 H ATOM 189 HZ3 LYS A 13 -6.670 -6.302 8.806 1.00 0.00 H ATOM 190 H LYS A 13 -9.408 -6.693 4.889 1.00 0.00 H ATOM 191 N ASP A 14 -13.082 -4.531 5.450 1.00 0.00 N ATOM 192 CA ASP A 14 -13.928 -3.483 4.836 1.00 0.00 C ATOM 193 C ASP A 14 -13.136 -2.495 4.030 1.00 0.00 C ATOM 194 O ASP A 14 -13.249 -2.454 2.844 1.00 0.00 O ATOM 195 CB ASP A 14 -14.753 -2.716 5.880 1.00 0.00 C ATOM 196 CG ASP A 14 -15.818 -3.537 6.565 1.00 0.00 C ATOM 197 OD1 ASP A 14 -15.515 -4.152 7.603 1.00 0.00 O ATOM 198 OD2 ASP A 14 -16.980 -3.525 6.105 1.00 0.00 O ATOM 199 HA ASP A 14 -14.601 -4.021 4.168 1.00 0.00 H ATOM 200 HB2 ASP A 14 -14.071 -2.339 6.642 1.00 0.00 H ATOM 201 HB3 ASP A 14 -15.238 -1.877 5.381 1.00 0.00 H ATOM 202 H ASP A 14 -13.212 -4.741 6.460 1.00 0.00 H ATOM 203 N LYS A 15 -12.352 -1.693 4.666 1.00 0.00 N ATOM 204 CA LYS A 15 -11.562 -0.732 3.948 1.00 0.00 C ATOM 205 C LYS A 15 -10.123 -0.773 4.392 1.00 0.00 C ATOM 206 O LYS A 15 -9.819 -0.569 5.565 1.00 0.00 O ATOM 207 CB LYS A 15 -12.191 0.664 4.054 1.00 0.00 C ATOM 208 CG LYS A 15 -13.499 0.784 3.255 1.00 0.00 C ATOM 209 CD LYS A 15 -14.236 2.086 3.484 1.00 0.00 C ATOM 210 CE LYS A 15 -14.817 2.144 4.882 1.00 0.00 C ATOM 211 NZ LYS A 15 -15.881 1.122 5.099 1.00 0.00 N ATOM 212 HA LYS A 15 -11.556 -0.993 2.890 1.00 0.00 H ATOM 213 HB2 LYS A 15 -12.401 0.874 5.103 1.00 0.00 H ATOM 214 HB3 LYS A 15 -11.480 1.398 3.673 1.00 0.00 H ATOM 215 HG2 LYS A 15 -13.263 0.704 2.194 1.00 0.00 H ATOM 216 HG3 LYS A 15 -14.155 -0.038 3.543 1.00 0.00 H ATOM 217 HD2 LYS A 15 -13.542 2.916 3.351 1.00 0.00 H ATOM 218 HD3 LYS A 15 -15.045 2.170 2.758 1.00 0.00 H ATOM 219 HE2 LYS A 15 -15.244 3.134 5.043 1.00 0.00 H ATOM 220 HE3 LYS A 15 -14.016 1.974 5.601 1.00 0.00 H ATOM 221 HZ1 LYS A 15 -16.655 1.280 4.422 1.00 0.00 H ATOM 222 HZ2 LYS A 15 -15.482 0.172 4.956 1.00 0.00 H ATOM 223 HZ3 LYS A 15 -16.245 1.203 6.070 1.00 0.00 H ATOM 224 H LYS A 15 -12.291 -1.742 5.703 1.00 0.00 H ATOM 225 N VAL A 16 -9.255 -1.090 3.460 1.00 0.00 N ATOM 226 CA VAL A 16 -7.832 -1.201 3.724 1.00 0.00 C ATOM 227 C VAL A 16 -7.053 -0.283 2.778 1.00 0.00 C ATOM 228 O VAL A 16 -7.450 -0.094 1.622 1.00 0.00 O ATOM 229 CB VAL A 16 -7.321 -2.682 3.626 1.00 0.00 C ATOM 230 CG1 VAL A 16 -8.016 -3.560 4.667 1.00 0.00 C ATOM 231 CG2 VAL A 16 -7.532 -3.257 2.227 1.00 0.00 C ATOM 232 HA VAL A 16 -7.658 -0.882 4.752 1.00 0.00 H ATOM 233 HB VAL A 16 -6.250 -2.673 3.828 1.00 0.00 H ATOM 234 HG11 VAL A 16 -7.802 -3.177 5.665 1.00 0.00 H ATOM 235 HG12 VAL A 16 -9.092 -3.544 4.494 1.00 0.00 H ATOM 236 HG13 VAL A 16 -7.648 -4.582 4.582 1.00 0.00 H ATOM 237 HG21 VAL A 16 -8.595 -3.242 1.986 1.00 0.00 H ATOM 238 HG22 VAL A 16 -6.985 -2.655 1.502 1.00 0.00 H ATOM 239 HG23 VAL A 16 -7.166 -4.283 2.198 1.00 0.00 H ATOM 240 H VAL A 16 -9.600 -1.269 2.495 1.00 0.00 H ATOM 241 N ASP A 17 -5.959 0.265 3.264 1.00 0.00 N ATOM 242 CA ASP A 17 -5.197 1.285 2.532 1.00 0.00 C ATOM 243 C ASP A 17 -3.983 0.711 1.805 1.00 0.00 C ATOM 244 O ASP A 17 -3.302 -0.233 2.285 1.00 0.00 O ATOM 245 CB ASP A 17 -4.759 2.413 3.480 1.00 0.00 C ATOM 246 CG ASP A 17 -5.931 3.072 4.187 1.00 0.00 C ATOM 247 OD1 ASP A 17 -6.563 3.978 3.601 1.00 0.00 O ATOM 248 OD2 ASP A 17 -6.232 2.677 5.336 1.00 0.00 O ATOM 249 HA ASP A 17 -5.866 1.686 1.770 1.00 0.00 H ATOM 250 HB2 ASP A 17 -4.087 1.997 4.231 1.00 0.00 H ATOM 251 HB3 ASP A 17 -4.230 3.170 2.901 1.00 0.00 H ATOM 252 H ASP A 17 -5.622 -0.036 4.201 1.00 0.00 H ATOM 253 N TRP A 18 -3.711 1.293 0.651 1.00 0.00 N ATOM 254 CA TRP A 18 -2.635 0.867 -0.248 1.00 0.00 C ATOM 255 C TRP A 18 -1.745 2.066 -0.591 1.00 0.00 C ATOM 256 O TRP A 18 -2.184 3.236 -0.457 1.00 0.00 O ATOM 257 CB TRP A 18 -3.230 0.355 -1.569 1.00 0.00 C ATOM 258 CG TRP A 18 -4.258 -0.730 -1.464 1.00 0.00 C ATOM 259 CD1 TRP A 18 -5.438 -0.657 -0.834 1.00 0.00 C ATOM 260 CD2 TRP A 18 -4.233 -2.007 -2.092 1.00 0.00 C ATOM 261 NE1 TRP A 18 -6.104 -1.838 -0.936 1.00 0.00 N ATOM 262 CE2 TRP A 18 -5.392 -2.675 -1.728 1.00 0.00 C ATOM 263 CE3 TRP A 18 -3.333 -2.639 -2.898 1.00 0.00 C ATOM 264 CZ2 TRP A 18 -5.672 -3.962 -2.150 1.00 0.00 C ATOM 265 CZ3 TRP A 18 -3.594 -3.904 -3.342 1.00 0.00 C ATOM 266 CH2 TRP A 18 -4.757 -4.562 -2.965 1.00 0.00 C ATOM 267 HA TRP A 18 -2.063 0.084 0.249 1.00 0.00 H ATOM 268 HB2 TRP A 18 -3.693 1.203 -2.074 1.00 0.00 H ATOM 269 HB3 TRP A 18 -2.409 -0.024 -2.177 1.00 0.00 H ATOM 270 HE1 TRP A 18 -7.012 -2.062 -0.480 1.00 0.00 H ATOM 271 HD1 TRP A 18 -5.811 0.225 -0.313 1.00 0.00 H ATOM 272 HZ2 TRP A 18 -6.584 -4.475 -1.845 1.00 0.00 H ATOM 273 HH2 TRP A 18 -4.942 -5.574 -3.326 1.00 0.00 H ATOM 274 HZ3 TRP A 18 -2.882 -4.402 -3.999 1.00 0.00 H ATOM 275 HE3 TRP A 18 -2.410 -2.137 -3.187 1.00 0.00 H ATOM 276 H TRP A 18 -4.296 2.103 0.363 1.00 0.00 H ATOM 277 N VAL A 19 -0.529 1.793 -1.064 1.00 0.00 N ATOM 278 CA VAL A 19 0.406 2.837 -1.481 1.00 0.00 C ATOM 279 C VAL A 19 1.037 2.362 -2.767 1.00 0.00 C ATOM 280 O VAL A 19 1.269 1.156 -2.920 1.00 0.00 O ATOM 281 CB VAL A 19 1.611 2.992 -0.551 1.00 0.00 C ATOM 282 CG1 VAL A 19 2.270 4.343 -0.686 1.00 0.00 C ATOM 283 CG2 VAL A 19 1.378 2.572 0.852 1.00 0.00 C ATOM 284 HA VAL A 19 -0.162 3.767 -1.522 1.00 0.00 H ATOM 285 HB VAL A 19 2.338 2.262 -0.907 1.00 0.00 H ATOM 286 HG11 VAL A 19 2.615 4.477 -1.711 1.00 0.00 H ATOM 287 HG12 VAL A 19 1.550 5.123 -0.439 1.00 0.00 H ATOM 288 HG13 VAL A 19 3.119 4.401 -0.005 1.00 0.00 H ATOM 289 HG21 VAL A 19 0.573 3.170 1.280 1.00 0.00 H ATOM 290 HG22 VAL A 19 1.100 1.518 0.873 1.00 0.00 H ATOM 291 HG23 VAL A 19 2.290 2.720 1.430 1.00 0.00 H ATOM 292 H VAL A 19 -0.234 0.799 -1.139 1.00 0.00 H ATOM 293 N GLN A 20 1.286 3.250 -3.669 1.00 0.00 N ATOM 294 CA GLN A 20 2.008 2.894 -4.847 1.00 0.00 C ATOM 295 C GLN A 20 3.407 3.418 -4.745 1.00 0.00 C ATOM 296 O GLN A 20 3.617 4.523 -4.251 1.00 0.00 O ATOM 297 CB GLN A 20 1.331 3.439 -6.073 1.00 0.00 C ATOM 298 CG GLN A 20 1.848 2.814 -7.350 1.00 0.00 C ATOM 299 CD GLN A 20 0.965 3.040 -8.539 1.00 0.00 C ATOM 300 OE1 GLN A 20 0.258 4.036 -8.630 1.00 0.00 O ATOM 301 NE2 GLN A 20 1.007 2.115 -9.465 1.00 0.00 N ATOM 302 HA GLN A 20 2.033 1.808 -4.935 1.00 0.00 H ATOM 303 HB2 GLN A 20 0.261 3.244 -5.997 1.00 0.00 H ATOM 304 HB3 GLN A 20 1.501 4.515 -6.117 1.00 0.00 H ATOM 305 HG2 GLN A 20 2.829 3.236 -7.566 1.00 0.00 H ATOM 306 HG3 GLN A 20 1.943 1.740 -7.192 1.00 0.00 H ATOM 307 HE22 GLN A 20 1.623 1.286 -9.344 1.00 0.00 H ATOM 308 HE21 GLN A 20 0.424 2.210 -10.321 1.00 0.00 H ATOM 309 H GLN A 20 0.959 4.229 -3.537 1.00 0.00 H ATOM 310 N CYS A 21 4.362 2.629 -5.169 1.00 0.00 N ATOM 311 CA CYS A 21 5.754 3.036 -5.139 1.00 0.00 C ATOM 312 C CYS A 21 6.062 3.922 -6.339 1.00 0.00 C ATOM 313 O CYS A 21 5.721 3.587 -7.477 1.00 0.00 O ATOM 314 CB CYS A 21 6.617 1.816 -5.224 1.00 0.00 C ATOM 315 SG CYS A 21 8.387 2.045 -4.897 1.00 0.00 S ATOM 316 HA CYS A 21 5.947 3.584 -4.217 1.00 0.00 H ATOM 317 HB2 CYS A 21 6.517 1.410 -6.230 1.00 0.00 H ATOM 318 HB3 CYS A 21 6.238 1.092 -4.502 1.00 0.00 H ATOM 319 HG CYS A 21 9.036 0.833 -5.015 1.00 0.00 H ATOM 320 H CYS A 21 4.117 1.687 -5.536 1.00 0.00 H ATOM 321 N ASP A 22 6.745 5.000 -6.087 1.00 0.00 N ATOM 322 CA ASP A 22 7.115 5.951 -7.118 1.00 0.00 C ATOM 323 C ASP A 22 8.608 5.858 -7.372 1.00 0.00 C ATOM 324 O ASP A 22 9.198 6.729 -7.988 1.00 0.00 O ATOM 325 CB ASP A 22 6.757 7.377 -6.684 1.00 0.00 C ATOM 326 CG ASP A 22 5.290 7.549 -6.371 1.00 0.00 C ATOM 327 OD1 ASP A 22 4.451 7.614 -7.328 1.00 0.00 O ATOM 328 OD2 ASP A 22 4.954 7.626 -5.192 1.00 0.00 O ATOM 329 HA ASP A 22 6.568 5.715 -8.031 1.00 0.00 H ATOM 330 HB2 ASP A 22 7.334 7.624 -5.793 1.00 0.00 H ATOM 331 HB3 ASP A 22 7.023 8.062 -7.489 1.00 0.00 H ATOM 332 H ASP A 22 7.038 5.188 -5.107 1.00 0.00 H ATOM 333 N GLY A 23 9.210 4.772 -6.923 1.00 0.00 N ATOM 334 CA GLY A 23 10.637 4.594 -7.098 1.00 0.00 C ATOM 335 C GLY A 23 10.973 3.637 -8.223 1.00 0.00 C ATOM 336 O GLY A 23 12.116 3.260 -8.383 1.00 0.00 O ATOM 337 HA3 GLY A 23 11.056 4.204 -6.171 1.00 0.00 H ATOM 338 HA2 GLY A 23 11.085 5.563 -7.318 1.00 0.00 H ATOM 339 H GLY A 23 8.655 4.038 -6.439 1.00 0.00 H ATOM 340 N GLY A 24 9.976 3.224 -8.977 1.00 0.00 N ATOM 341 CA GLY A 24 10.258 2.366 -10.113 1.00 0.00 C ATOM 342 C GLY A 24 9.410 1.112 -10.226 1.00 0.00 C ATOM 343 O GLY A 24 8.997 0.757 -11.322 1.00 0.00 O ATOM 344 HA3 GLY A 24 11.302 2.059 -10.048 1.00 0.00 H ATOM 345 HA2 GLY A 24 10.109 2.953 -11.020 1.00 0.00 H ATOM 346 H GLY A 24 8.999 3.509 -8.761 1.00 0.00 H ATOM 347 N CYS A 25 9.156 0.409 -9.113 1.00 0.00 N ATOM 348 CA CYS A 25 8.407 -0.860 -9.222 1.00 0.00 C ATOM 349 C CYS A 25 6.905 -0.654 -9.541 1.00 0.00 C ATOM 350 O CYS A 25 6.265 -1.553 -10.068 1.00 0.00 O ATOM 351 CB CYS A 25 8.609 -1.807 -7.998 1.00 0.00 C ATOM 352 SG CYS A 25 7.884 -1.281 -6.421 1.00 0.00 S ATOM 353 HA CYS A 25 8.846 -1.367 -10.081 1.00 0.00 H ATOM 354 HB2 CYS A 25 9.682 -1.922 -7.845 1.00 0.00 H ATOM 355 HB3 CYS A 25 8.174 -2.773 -8.254 1.00 0.00 H ATOM 356 HG CYS A 25 8.429 -0.069 -6.047 1.00 0.00 H ATOM 357 H CYS A 25 9.481 0.752 -8.187 1.00 0.00 H ATOM 358 N ASP A 26 6.383 0.571 -9.269 1.00 0.00 N ATOM 359 CA ASP A 26 4.933 0.949 -9.458 1.00 0.00 C ATOM 360 C ASP A 26 3.918 -0.093 -8.996 1.00 0.00 C ATOM 361 O ASP A 26 2.752 -0.074 -9.406 1.00 0.00 O ATOM 362 CB ASP A 26 4.649 1.404 -10.897 1.00 0.00 C ATOM 363 CG ASP A 26 5.242 2.760 -11.202 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.452 2.856 -11.451 1.00 0.00 O ATOM 365 OD2 ASP A 26 4.502 3.749 -11.196 1.00 0.00 O ATOM 366 HA ASP A 26 4.787 1.793 -8.783 1.00 0.00 H ATOM 367 HB2 ASP A 26 5.074 0.673 -11.585 1.00 0.00 H ATOM 368 HB3 ASP A 26 3.570 1.453 -11.042 1.00 0.00 H ATOM 369 H ASP A 26 7.028 1.301 -8.905 1.00 0.00 H ATOM 370 N GLU A 27 4.324 -0.924 -8.095 1.00 0.00 N ATOM 371 CA GLU A 27 3.467 -1.912 -7.568 1.00 0.00 C ATOM 372 C GLU A 27 2.810 -1.390 -6.313 1.00 0.00 C ATOM 373 O GLU A 27 3.288 -0.398 -5.703 1.00 0.00 O ATOM 374 CB GLU A 27 4.200 -3.243 -7.379 1.00 0.00 C ATOM 375 CG GLU A 27 4.538 -3.892 -8.716 1.00 0.00 C ATOM 376 CD GLU A 27 5.352 -5.153 -8.612 1.00 0.00 C ATOM 377 OE1 GLU A 27 4.812 -6.205 -8.221 1.00 0.00 O ATOM 378 OE2 GLU A 27 6.553 -5.112 -8.953 1.00 0.00 O ATOM 379 HA GLU A 27 2.670 -2.129 -8.279 1.00 0.00 H ATOM 380 HB2 GLU A 27 5.124 -3.063 -6.829 1.00 0.00 H ATOM 381 HB3 GLU A 27 3.564 -3.919 -6.808 1.00 0.00 H ATOM 382 HG2 GLU A 27 3.604 -4.131 -9.224 1.00 0.00 H ATOM 383 HG3 GLU A 27 5.100 -3.172 -9.311 1.00 0.00 H ATOM 384 H GLU A 27 5.304 -0.863 -7.751 1.00 0.00 H ATOM 385 N TRP A 28 1.733 -2.017 -5.937 1.00 0.00 N ATOM 386 CA TRP A 28 0.947 -1.561 -4.824 1.00 0.00 C ATOM 387 C TRP A 28 1.268 -2.326 -3.592 1.00 0.00 C ATOM 388 O TRP A 28 1.518 -3.521 -3.651 1.00 0.00 O ATOM 389 CB TRP A 28 -0.553 -1.651 -5.088 1.00 0.00 C ATOM 390 CG TRP A 28 -1.077 -0.704 -6.109 1.00 0.00 C ATOM 391 CD1 TRP A 28 -1.288 -0.941 -7.431 1.00 0.00 C ATOM 392 CD2 TRP A 28 -1.486 0.642 -5.874 1.00 0.00 C ATOM 393 NE1 TRP A 28 -1.796 0.180 -8.034 1.00 0.00 N ATOM 394 CE2 TRP A 28 -1.914 1.163 -7.100 1.00 0.00 C ATOM 395 CE3 TRP A 28 -1.515 1.464 -4.744 1.00 0.00 C ATOM 396 CZ2 TRP A 28 -2.380 2.454 -7.227 1.00 0.00 C ATOM 397 CZ3 TRP A 28 -1.983 2.751 -4.875 1.00 0.00 C ATOM 398 CH2 TRP A 28 -2.406 3.235 -6.110 1.00 0.00 C ATOM 399 HA TRP A 28 1.206 -0.511 -4.685 1.00 0.00 H ATOM 400 HB2 TRP A 28 -0.776 -2.664 -5.422 1.00 0.00 H ATOM 401 HB3 TRP A 28 -1.073 -1.456 -4.150 1.00 0.00 H ATOM 402 HE1 TRP A 28 -2.049 0.265 -9.039 1.00 0.00 H ATOM 403 HD1 TRP A 28 -1.083 -1.884 -7.937 1.00 0.00 H ATOM 404 HZ2 TRP A 28 -2.717 2.838 -8.190 1.00 0.00 H ATOM 405 HH2 TRP A 28 -2.766 4.261 -6.185 1.00 0.00 H ATOM 406 HZ3 TRP A 28 -2.023 3.400 -4.000 1.00 0.00 H ATOM 407 HE3 TRP A 28 -1.173 1.093 -3.778 1.00 0.00 H ATOM 408 H TRP A 28 1.434 -2.868 -6.454 1.00 0.00 H ATOM 409 N PHE A 29 1.296 -1.632 -2.495 1.00 0.00 N ATOM 410 CA PHE A 29 1.512 -2.250 -1.224 1.00 0.00 C ATOM 411 C PHE A 29 0.380 -1.873 -0.309 1.00 0.00 C ATOM 412 O PHE A 29 -0.429 -1.041 -0.640 1.00 0.00 O ATOM 413 CB PHE A 29 2.771 -1.719 -0.577 1.00 0.00 C ATOM 414 CG PHE A 29 3.932 -1.540 -1.475 1.00 0.00 C ATOM 415 CD1 PHE A 29 4.611 -2.626 -2.021 1.00 0.00 C ATOM 416 CD2 PHE A 29 4.361 -0.263 -1.761 1.00 0.00 C ATOM 417 CE1 PHE A 29 5.693 -2.423 -2.842 1.00 0.00 C ATOM 418 CE2 PHE A 29 5.430 -0.063 -2.569 1.00 0.00 C ATOM 419 CZ PHE A 29 6.108 -1.136 -3.115 1.00 0.00 C ATOM 420 HA PHE A 29 1.586 -3.327 -1.378 1.00 0.00 H ATOM 421 HB2 PHE A 29 2.537 -0.750 -0.136 1.00 0.00 H ATOM 422 HB3 PHE A 29 3.061 -2.415 0.210 1.00 0.00 H ATOM 423 HD2 PHE A 29 3.837 0.592 -1.335 1.00 0.00 H ATOM 424 HE2 PHE A 29 5.758 0.953 -2.790 1.00 0.00 H ATOM 425 HZ PHE A 29 6.970 -0.966 -3.761 1.00 0.00 H ATOM 426 HE1 PHE A 29 6.220 -3.273 -3.275 1.00 0.00 H ATOM 427 HD1 PHE A 29 4.283 -3.641 -1.796 1.00 0.00 H ATOM 428 H PHE A 29 1.158 -0.602 -2.542 1.00 0.00 H ATOM 429 N HIS A 30 0.334 -2.491 0.829 1.00 0.00 N ATOM 430 CA HIS A 30 -0.567 -2.056 1.859 1.00 0.00 C ATOM 431 C HIS A 30 0.316 -1.259 2.770 1.00 0.00 C ATOM 432 O HIS A 30 1.466 -1.644 2.967 1.00 0.00 O ATOM 433 CB HIS A 30 -1.169 -3.223 2.634 1.00 0.00 C ATOM 434 CG HIS A 30 -2.000 -4.189 1.842 1.00 0.00 C ATOM 435 ND1 HIS A 30 -1.471 -5.337 1.273 1.00 0.00 N ATOM 436 CD2 HIS A 30 -3.343 -4.255 1.639 1.00 0.00 C ATOM 437 CE1 HIS A 30 -2.456 -6.082 0.770 1.00 0.00 C ATOM 438 NE2 HIS A 30 -3.602 -5.446 0.968 1.00 0.00 N ATOM 439 HA HIS A 30 -1.413 -1.504 1.449 1.00 0.00 H ATOM 440 HB2 HIS A 30 -0.348 -3.782 3.084 1.00 0.00 H ATOM 441 HB3 HIS A 30 -1.800 -2.809 3.421 1.00 0.00 H ATOM 442 HD2 HIS A 30 -4.080 -3.513 1.945 1.00 0.00 H ATOM 443 HE1 HIS A 30 -2.339 -7.049 0.280 1.00 0.00 H ATOM 444 H HIS A 30 0.954 -3.308 0.998 1.00 0.00 H ATOM 445 N GLN A 31 -0.168 -0.182 3.312 1.00 0.00 N ATOM 446 CA GLN A 31 0.685 0.701 4.101 1.00 0.00 C ATOM 447 C GLN A 31 1.371 -0.035 5.268 1.00 0.00 C ATOM 448 O GLN A 31 2.535 0.172 5.536 1.00 0.00 O ATOM 449 CB GLN A 31 -0.091 1.937 4.570 1.00 0.00 C ATOM 450 CG GLN A 31 -0.876 2.560 3.435 1.00 0.00 C ATOM 451 CD GLN A 31 -0.845 4.072 3.415 1.00 0.00 C ATOM 452 OE1 GLN A 31 -0.723 4.725 4.440 1.00 0.00 O ATOM 453 NE2 GLN A 31 -0.967 4.633 2.227 1.00 0.00 N ATOM 454 HA GLN A 31 1.489 1.045 3.450 1.00 0.00 H ATOM 455 HB2 GLN A 31 -0.782 1.644 5.360 1.00 0.00 H ATOM 456 HB3 GLN A 31 0.614 2.672 4.960 1.00 0.00 H ATOM 457 HG2 GLN A 31 -0.463 2.197 2.494 1.00 0.00 H ATOM 458 HG3 GLN A 31 -1.914 2.240 3.522 1.00 0.00 H ATOM 459 HE22 GLN A 31 -1.069 4.039 1.379 1.00 0.00 H ATOM 460 HE21 GLN A 31 -0.961 5.669 2.138 1.00 0.00 H ATOM 461 H GLN A 31 -1.173 0.053 3.182 1.00 0.00 H ATOM 462 N VAL A 32 0.649 -0.931 5.907 1.00 0.00 N ATOM 463 CA VAL A 32 1.172 -1.693 7.035 1.00 0.00 C ATOM 464 C VAL A 32 2.225 -2.764 6.628 1.00 0.00 C ATOM 465 O VAL A 32 3.155 -3.023 7.373 1.00 0.00 O ATOM 466 CB VAL A 32 0.034 -2.364 7.850 1.00 0.00 C ATOM 467 CG1 VAL A 32 -0.903 -1.315 8.427 1.00 0.00 C ATOM 468 CG2 VAL A 32 -0.739 -3.355 6.991 1.00 0.00 C ATOM 469 HA VAL A 32 1.681 -0.960 7.660 1.00 0.00 H ATOM 470 HB VAL A 32 0.489 -2.912 8.675 1.00 0.00 H ATOM 471 HG11 VAL A 32 -0.342 -0.651 9.084 1.00 0.00 H ATOM 472 HG12 VAL A 32 -1.344 -0.737 7.615 1.00 0.00 H ATOM 473 HG13 VAL A 32 -1.693 -1.808 8.994 1.00 0.00 H ATOM 474 HG21 VAL A 32 -1.178 -2.832 6.141 1.00 0.00 H ATOM 475 HG22 VAL A 32 -0.061 -4.129 6.632 1.00 0.00 H ATOM 476 HG23 VAL A 32 -1.530 -3.810 7.587 1.00 0.00 H ATOM 477 H VAL A 32 -0.329 -1.102 5.597 1.00 0.00 H ATOM 478 N CYS A 33 2.092 -3.343 5.425 1.00 0.00 N ATOM 479 CA CYS A 33 2.924 -4.502 5.046 1.00 0.00 C ATOM 480 C CYS A 33 4.296 -4.064 4.492 1.00 0.00 C ATOM 481 O CYS A 33 5.236 -4.854 4.446 1.00 0.00 O ATOM 482 CB CYS A 33 2.173 -5.402 4.035 1.00 0.00 C ATOM 483 SG CYS A 33 1.735 -4.546 2.579 1.00 0.00 S ATOM 484 HA CYS A 33 3.115 -5.084 5.948 1.00 0.00 H ATOM 485 HB2 CYS A 33 1.265 -5.777 4.507 1.00 0.00 H ATOM 486 HB3 CYS A 33 2.816 -6.241 3.768 1.00 0.00 H ATOM 487 HG CYS A 33 0.912 -3.486 2.900 1.00 0.00 H ATOM 488 H CYS A 33 1.394 -2.970 4.751 1.00 0.00 H ATOM 489 N VAL A 34 4.405 -2.812 4.062 1.00 0.00 N ATOM 490 CA VAL A 34 5.622 -2.309 3.544 1.00 0.00 C ATOM 491 C VAL A 34 6.213 -1.216 4.519 1.00 0.00 C ATOM 492 O VAL A 34 7.146 -0.482 4.192 1.00 0.00 O ATOM 493 CB VAL A 34 5.382 -1.737 2.130 1.00 0.00 C ATOM 494 CG1 VAL A 34 4.541 -0.488 2.156 1.00 0.00 C ATOM 495 CG2 VAL A 34 6.664 -1.521 1.442 1.00 0.00 C ATOM 496 HA VAL A 34 6.352 -3.114 3.467 1.00 0.00 H ATOM 497 HB VAL A 34 4.812 -2.474 1.564 1.00 0.00 H ATOM 498 HG11 VAL A 34 3.571 -0.714 2.599 1.00 0.00 H ATOM 499 HG12 VAL A 34 5.044 0.275 2.749 1.00 0.00 H ATOM 500 HG13 VAL A 34 4.401 -0.125 1.138 1.00 0.00 H ATOM 501 HG21 VAL A 34 7.268 -0.816 2.014 1.00 0.00 H ATOM 502 HG22 VAL A 34 7.194 -2.470 1.357 1.00 0.00 H ATOM 503 HG23 VAL A 34 6.477 -1.118 0.447 1.00 0.00 H ATOM 504 H VAL A 34 3.576 -2.186 4.107 1.00 0.00 H ATOM 505 N GLY A 35 5.689 -1.187 5.739 1.00 0.00 N ATOM 506 CA GLY A 35 6.134 -0.214 6.743 1.00 0.00 C ATOM 507 C GLY A 35 5.934 1.265 6.373 1.00 0.00 C ATOM 508 O GLY A 35 6.816 2.092 6.592 1.00 0.00 O ATOM 509 HA3 GLY A 35 7.198 -0.375 6.917 1.00 0.00 H ATOM 510 HA2 GLY A 35 5.583 -0.407 7.664 1.00 0.00 H ATOM 511 H GLY A 35 4.946 -1.870 5.989 1.00 0.00 H ATOM 512 N VAL A 36 4.797 1.585 5.831 1.00 0.00 N ATOM 513 CA VAL A 36 4.440 2.961 5.516 1.00 0.00 C ATOM 514 C VAL A 36 3.634 3.524 6.645 1.00 0.00 C ATOM 515 O VAL A 36 2.842 2.811 7.260 1.00 0.00 O ATOM 516 CB VAL A 36 3.579 3.068 4.201 1.00 0.00 C ATOM 517 CG1 VAL A 36 3.007 4.422 3.968 1.00 0.00 C ATOM 518 CG2 VAL A 36 4.359 2.775 3.018 1.00 0.00 C ATOM 519 HA VAL A 36 5.367 3.514 5.366 1.00 0.00 H ATOM 520 HB VAL A 36 2.782 2.341 4.359 1.00 0.00 H ATOM 521 HG11 VAL A 36 2.360 4.690 4.803 1.00 0.00 H ATOM 522 HG12 VAL A 36 3.816 5.148 3.886 1.00 0.00 H ATOM 523 HG13 VAL A 36 2.428 4.416 3.045 1.00 0.00 H ATOM 524 HG21 VAL A 36 5.184 3.483 2.944 1.00 0.00 H ATOM 525 HG22 VAL A 36 4.753 1.761 3.086 1.00 0.00 H ATOM 526 HG23 VAL A 36 3.725 2.861 2.136 1.00 0.00 H ATOM 527 H VAL A 36 4.116 0.829 5.614 1.00 0.00 H ATOM 528 N SER A 37 3.820 4.768 6.926 1.00 0.00 N ATOM 529 CA SER A 37 3.009 5.444 7.849 1.00 0.00 C ATOM 530 C SER A 37 2.160 6.355 6.975 1.00 0.00 C ATOM 531 O SER A 37 2.718 6.987 6.052 1.00 0.00 O ATOM 532 CB SER A 37 3.892 6.262 8.791 1.00 0.00 C ATOM 533 OG SER A 37 4.839 5.428 9.437 1.00 0.00 O ATOM 534 HA SER A 37 2.404 4.785 8.472 1.00 0.00 H ATOM 535 HB2 SER A 37 3.266 6.742 9.543 1.00 0.00 H ATOM 536 HB3 SER A 37 4.418 7.025 8.217 1.00 0.00 H ATOM 537 HG SER A 37 5.400 5.975 10.042 1.00 0.00 H ATOM 538 H SER A 37 4.591 5.284 6.456 1.00 0.00 H ATOM 539 N PRO A 38 0.826 6.417 7.198 1.00 0.00 N ATOM 540 CA PRO A 38 -0.121 7.179 6.346 1.00 0.00 C ATOM 541 C PRO A 38 0.385 8.571 5.968 1.00 0.00 C ATOM 542 O PRO A 38 0.352 8.967 4.813 1.00 0.00 O ATOM 543 CB PRO A 38 -1.394 7.284 7.218 1.00 0.00 C ATOM 544 CG PRO A 38 -1.041 6.666 8.545 1.00 0.00 C ATOM 545 CD PRO A 38 0.118 5.745 8.289 1.00 0.00 C ATOM 546 HA PRO A 38 -0.278 6.680 5.390 1.00 0.00 H ATOM 547 HD3 PRO A 38 0.751 5.654 9.172 1.00 0.00 H ATOM 548 HD2 PRO A 38 -0.225 4.756 7.986 1.00 0.00 H ATOM 549 HG3 PRO A 38 -1.889 6.105 8.938 1.00 0.00 H ATOM 550 HG2 PRO A 38 -0.758 7.440 9.258 1.00 0.00 H ATOM 551 HB2 PRO A 38 -1.678 8.328 7.350 1.00 0.00 H ATOM 552 HB3 PRO A 38 -2.217 6.741 6.754 1.00 0.00 H ATOM 553 N GLU A 39 0.927 9.260 6.946 1.00 0.00 N ATOM 554 CA GLU A 39 1.405 10.624 6.779 1.00 0.00 C ATOM 555 C GLU A 39 2.532 10.694 5.749 1.00 0.00 C ATOM 556 O GLU A 39 2.583 11.598 4.927 1.00 0.00 O ATOM 557 CB GLU A 39 1.922 11.129 8.118 1.00 0.00 C ATOM 558 CG GLU A 39 0.909 10.976 9.220 1.00 0.00 C ATOM 559 CD GLU A 39 1.391 11.516 10.546 1.00 0.00 C ATOM 560 OE1 GLU A 39 2.080 10.779 11.273 1.00 0.00 O ATOM 561 OE2 GLU A 39 1.072 12.666 10.887 1.00 0.00 O ATOM 562 HA GLU A 39 0.579 11.241 6.425 1.00 0.00 H ATOM 563 HB2 GLU A 39 2.816 10.565 8.383 1.00 0.00 H ATOM 564 HB3 GLU A 39 2.176 12.184 8.020 1.00 0.00 H ATOM 565 HG2 GLU A 39 0.003 11.511 8.936 1.00 0.00 H ATOM 566 HG3 GLU A 39 0.682 9.917 9.338 1.00 0.00 H ATOM 567 H GLU A 39 1.018 8.811 7.880 1.00 0.00 H ATOM 568 N MET A 40 3.371 9.685 5.754 1.00 0.00 N ATOM 569 CA MET A 40 4.557 9.672 4.890 1.00 0.00 C ATOM 570 C MET A 40 4.182 9.473 3.433 1.00 0.00 C ATOM 571 O MET A 40 4.609 10.227 2.581 1.00 0.00 O ATOM 572 CB MET A 40 5.572 8.598 5.320 1.00 0.00 C ATOM 573 CG MET A 40 6.218 8.848 6.672 1.00 0.00 C ATOM 574 SD MET A 40 7.107 10.419 6.731 1.00 0.00 S ATOM 575 CE MET A 40 8.272 10.237 5.368 1.00 0.00 C ATOM 576 HA MET A 40 5.028 10.649 4.999 1.00 0.00 H ATOM 577 HB2 MET A 40 5.056 7.639 5.361 1.00 0.00 H ATOM 578 HB3 MET A 40 6.360 8.554 4.569 1.00 0.00 H ATOM 579 HG2 MET A 40 6.920 8.040 6.880 1.00 0.00 H ATOM 580 HG3 MET A 40 5.440 8.857 7.436 1.00 0.00 H ATOM 581 HE1 MET A 40 8.913 9.375 5.552 1.00 0.00 H ATOM 582 HE2 MET A 40 7.722 10.091 4.439 1.00 0.00 H ATOM 583 HE3 MET A 40 8.884 11.136 5.292 1.00 0.00 H ATOM 584 H MET A 40 3.191 8.877 6.384 1.00 0.00 H ATOM 585 N ALA A 41 3.347 8.480 3.168 1.00 0.00 N ATOM 586 CA ALA A 41 2.922 8.145 1.802 1.00 0.00 C ATOM 587 C ALA A 41 1.997 9.197 1.192 1.00 0.00 C ATOM 588 O ALA A 41 1.920 9.333 -0.022 1.00 0.00 O ATOM 589 CB ALA A 41 2.235 6.824 1.790 1.00 0.00 C ATOM 590 HA ALA A 41 3.826 8.111 1.194 1.00 0.00 H ATOM 591 HB1 ALA A 41 2.920 6.057 2.151 1.00 0.00 H ATOM 592 HB2 ALA A 41 1.359 6.865 2.438 1.00 0.00 H ATOM 593 HB3 ALA A 41 1.925 6.587 0.772 1.00 0.00 H ATOM 594 H ALA A 41 2.977 7.914 3.959 1.00 0.00 H ATOM 595 N GLU A 42 1.266 9.913 2.023 1.00 0.00 N ATOM 596 CA GLU A 42 0.369 10.935 1.520 1.00 0.00 C ATOM 597 C GLU A 42 1.124 12.263 1.370 1.00 0.00 C ATOM 598 O GLU A 42 0.644 13.202 0.740 1.00 0.00 O ATOM 599 CB GLU A 42 -0.827 11.096 2.459 1.00 0.00 C ATOM 600 CG GLU A 42 -1.707 9.857 2.593 1.00 0.00 C ATOM 601 CD GLU A 42 -2.827 10.062 3.594 1.00 0.00 C ATOM 602 OE1 GLU A 42 -2.576 9.981 4.816 1.00 0.00 O ATOM 603 OE2 GLU A 42 -3.959 10.334 3.180 1.00 0.00 O ATOM 604 HA GLU A 42 -0.003 10.634 0.541 1.00 0.00 H ATOM 605 HB2 GLU A 42 -0.449 11.353 3.449 1.00 0.00 H ATOM 606 HB3 GLU A 42 -1.445 11.912 2.085 1.00 0.00 H ATOM 607 HG2 GLU A 42 -2.142 9.627 1.620 1.00 0.00 H ATOM 608 HG3 GLU A 42 -1.090 9.020 2.921 1.00 0.00 H ATOM 609 H GLU A 42 1.333 9.744 3.047 1.00 0.00 H ATOM 610 N ASN A 43 2.291 12.339 1.998 1.00 0.00 N ATOM 611 CA ASN A 43 3.136 13.532 1.904 1.00 0.00 C ATOM 612 C ASN A 43 4.227 13.464 0.855 1.00 0.00 C ATOM 613 O ASN A 43 4.350 14.361 0.032 1.00 0.00 O ATOM 614 CB ASN A 43 3.737 13.922 3.238 1.00 0.00 C ATOM 615 CG ASN A 43 2.872 14.866 4.041 1.00 0.00 C ATOM 616 OD1 ASN A 43 2.985 16.088 3.905 1.00 0.00 O ATOM 617 ND2 ASN A 43 2.029 14.329 4.878 1.00 0.00 N ATOM 618 HA ASN A 43 2.441 14.306 1.579 1.00 0.00 H ATOM 619 HB2 ASN A 43 3.894 13.016 3.823 1.00 0.00 H ATOM 620 HB3 ASN A 43 4.697 14.405 3.055 1.00 0.00 H ATOM 621 HD22 ASN A 43 1.966 13.294 4.961 1.00 0.00 H ATOM 622 HD21 ASN A 43 1.419 14.935 5.463 1.00 0.00 H ATOM 623 H ASN A 43 2.613 11.533 2.570 1.00 0.00 H ATOM 624 N GLU A 44 5.001 12.423 0.867 1.00 0.00 N ATOM 625 CA GLU A 44 6.113 12.331 -0.037 1.00 0.00 C ATOM 626 C GLU A 44 5.955 11.160 -0.928 1.00 0.00 C ATOM 627 O GLU A 44 5.156 10.261 -0.654 1.00 0.00 O ATOM 628 CB GLU A 44 7.457 12.236 0.689 1.00 0.00 C ATOM 629 CG GLU A 44 7.857 13.469 1.471 1.00 0.00 C ATOM 630 CD GLU A 44 8.049 14.700 0.608 1.00 0.00 C ATOM 631 OE1 GLU A 44 8.995 14.723 -0.222 1.00 0.00 O ATOM 632 OE2 GLU A 44 7.284 15.676 0.772 1.00 0.00 O ATOM 633 HA GLU A 44 6.116 13.251 -0.622 1.00 0.00 H ATOM 634 HB2 GLU A 44 7.407 11.398 1.384 1.00 0.00 H ATOM 635 HB3 GLU A 44 8.230 12.043 -0.055 1.00 0.00 H ATOM 636 HG2 GLU A 44 7.078 13.680 2.204 1.00 0.00 H ATOM 637 HG3 GLU A 44 8.794 13.261 1.988 1.00 0.00 H ATOM 638 H GLU A 44 4.815 11.649 1.536 1.00 0.00 H ATOM 639 N ASP A 45 6.709 11.185 -1.995 1.00 0.00 N ATOM 640 CA ASP A 45 6.747 10.114 -2.968 1.00 0.00 C ATOM 641 C ASP A 45 7.202 8.879 -2.241 1.00 0.00 C ATOM 642 O ASP A 45 8.183 8.939 -1.468 1.00 0.00 O ATOM 643 CB ASP A 45 7.776 10.442 -4.056 1.00 0.00 C ATOM 644 CG ASP A 45 7.627 11.840 -4.606 1.00 0.00 C ATOM 645 OD1 ASP A 45 8.220 12.782 -4.002 1.00 0.00 O ATOM 646 OD2 ASP A 45 6.939 12.031 -5.613 1.00 0.00 O ATOM 647 HA ASP A 45 5.769 9.977 -3.429 1.00 0.00 H ATOM 648 HB2 ASP A 45 8.775 10.340 -3.632 1.00 0.00 H ATOM 649 HB3 ASP A 45 7.655 9.732 -4.874 1.00 0.00 H ATOM 650 H ASP A 45 7.313 12.017 -2.153 1.00 0.00 H ATOM 651 N TYR A 46 6.560 7.772 -2.452 1.00 0.00 N ATOM 652 CA TYR A 46 6.911 6.639 -1.687 1.00 0.00 C ATOM 653 C TYR A 46 7.695 5.618 -2.453 1.00 0.00 C ATOM 654 O TYR A 46 7.265 5.067 -3.447 1.00 0.00 O ATOM 655 CB TYR A 46 5.791 6.063 -0.824 1.00 0.00 C ATOM 656 CG TYR A 46 6.300 4.896 -0.009 1.00 0.00 C ATOM 657 CD1 TYR A 46 7.369 5.030 0.885 1.00 0.00 C ATOM 658 CD2 TYR A 46 5.780 3.677 -0.196 1.00 0.00 C ATOM 659 CE1 TYR A 46 7.868 3.931 1.566 1.00 0.00 C ATOM 660 CE2 TYR A 46 6.261 2.565 0.455 1.00 0.00 C ATOM 661 CZ TYR A 46 7.308 2.697 1.341 1.00 0.00 C ATOM 662 OH TYR A 46 7.797 1.584 1.985 1.00 0.00 O ATOM 663 HA TYR A 46 7.608 7.028 -0.945 1.00 0.00 H ATOM 664 HB3 TYR A 46 4.979 5.725 -1.468 1.00 0.00 H ATOM 665 HB2 TYR A 46 5.421 6.837 -0.151 1.00 0.00 H ATOM 666 HD2 TYR A 46 4.946 3.561 -0.888 1.00 0.00 H ATOM 667 HE2 TYR A 46 5.817 1.587 0.271 1.00 0.00 H ATOM 668 HE1 TYR A 46 8.693 4.044 2.270 1.00 0.00 H ATOM 669 HD1 TYR A 46 7.815 6.011 1.048 1.00 0.00 H ATOM 670 HH TYR A 46 7.075 1.170 2.521 1.00 0.00 H ATOM 671 H TYR A 46 5.806 7.721 -3.166 1.00 0.00 H ATOM 672 N ILE A 47 8.861 5.396 -1.961 1.00 0.00 N ATOM 673 CA ILE A 47 9.816 4.551 -2.563 1.00 0.00 C ATOM 674 C ILE A 47 10.197 3.413 -1.653 1.00 0.00 C ATOM 675 O ILE A 47 10.829 3.611 -0.617 1.00 0.00 O ATOM 676 CB ILE A 47 10.983 5.399 -3.021 1.00 0.00 C ATOM 677 CG1 ILE A 47 10.403 6.327 -4.084 1.00 0.00 C ATOM 678 CG2 ILE A 47 12.130 4.539 -3.574 1.00 0.00 C ATOM 679 CD1 ILE A 47 11.268 7.397 -4.543 1.00 0.00 C ATOM 680 HA ILE A 47 9.397 4.063 -3.443 1.00 0.00 H ATOM 681 HB ILE A 47 11.425 5.958 -2.197 1.00 0.00 H ATOM 682 HG12 ILE A 47 10.139 5.718 -4.949 1.00 0.00 H ATOM 683 HG13 ILE A 47 9.502 6.781 -3.673 1.00 0.00 H ATOM 684 HD11 ILE A 47 11.534 8.035 -3.700 1.00 0.00 H ATOM 685 HD12 ILE A 47 12.172 6.971 -4.977 1.00 0.00 H ATOM 686 HD13 ILE A 47 10.746 7.987 -5.296 1.00 0.00 H ATOM 687 HG21 ILE A 47 12.482 3.862 -2.796 1.00 0.00 H ATOM 688 HG22 ILE A 47 11.771 3.961 -4.425 1.00 0.00 H ATOM 689 HG23 ILE A 47 12.947 5.186 -3.892 1.00 0.00 H ATOM 690 H ILE A 47 9.115 5.866 -1.069 1.00 0.00 H ATOM 691 N CYS A 48 9.741 2.216 -2.028 1.00 0.00 N ATOM 692 CA CYS A 48 9.959 1.015 -1.249 1.00 0.00 C ATOM 693 C CYS A 48 11.457 0.718 -1.177 1.00 0.00 C ATOM 694 O CYS A 48 12.226 1.193 -2.018 1.00 0.00 O ATOM 695 CB CYS A 48 9.209 -0.193 -1.868 1.00 0.00 C ATOM 696 SG CYS A 48 10.015 -0.976 -3.317 1.00 0.00 S ATOM 697 HA CYS A 48 9.569 1.177 -0.244 1.00 0.00 H ATOM 698 HB2 CYS A 48 8.222 0.149 -2.179 1.00 0.00 H ATOM 699 HB3 CYS A 48 9.102 -0.953 -1.094 1.00 0.00 H ATOM 700 HG CYS A 48 10.147 -0.045 -4.327 1.00 0.00 H ATOM 701 H CYS A 48 9.207 2.143 -2.917 1.00 0.00 H ATOM 702 N ILE A 49 11.860 -0.116 -0.234 1.00 0.00 N ATOM 703 CA ILE A 49 13.264 -0.396 0.004 1.00 0.00 C ATOM 704 C ILE A 49 13.922 -1.111 -1.137 1.00 0.00 C ATOM 705 O ILE A 49 15.135 -1.079 -1.295 1.00 0.00 O ATOM 706 CB ILE A 49 13.442 -1.122 1.325 1.00 0.00 C ATOM 707 CG1 ILE A 49 12.783 -2.477 1.379 1.00 0.00 C ATOM 708 CG2 ILE A 49 12.851 -0.266 2.398 1.00 0.00 C ATOM 709 CD1 ILE A 49 13.520 -3.627 0.694 1.00 0.00 C ATOM 710 HA ILE A 49 13.780 0.562 0.073 1.00 0.00 H ATOM 711 HB ILE A 49 14.510 -1.293 1.456 1.00 0.00 H ATOM 712 HG12 ILE A 49 12.659 -2.743 2.429 1.00 0.00 H ATOM 713 HG13 ILE A 49 11.803 -2.387 0.910 1.00 0.00 H ATOM 714 HD11 ILE A 49 13.642 -3.399 -0.365 1.00 0.00 H ATOM 715 HD12 ILE A 49 14.499 -3.755 1.155 1.00 0.00 H ATOM 716 HD13 ILE A 49 12.942 -4.544 0.805 1.00 0.00 H ATOM 717 HG21 ILE A 49 13.367 0.694 2.420 1.00 0.00 H ATOM 718 HG22 ILE A 49 11.793 -0.107 2.192 1.00 0.00 H ATOM 719 HG23 ILE A 49 12.964 -0.763 3.361 1.00 0.00 H ATOM 720 H ILE A 49 11.147 -0.588 0.358 1.00 0.00 H ATOM 721 N ASN A 50 13.097 -1.721 -1.934 1.00 0.00 N ATOM 722 CA ASN A 50 13.532 -2.490 -3.106 1.00 0.00 C ATOM 723 C ASN A 50 13.980 -1.542 -4.214 1.00 0.00 C ATOM 724 O ASN A 50 14.885 -1.849 -4.982 1.00 0.00 O ATOM 725 CB ASN A 50 12.394 -3.402 -3.608 1.00 0.00 C ATOM 726 CG ASN A 50 11.940 -4.421 -2.567 1.00 0.00 C ATOM 727 OD1 ASN A 50 11.071 -4.132 -1.742 1.00 0.00 O ATOM 728 ND2 ASN A 50 12.491 -5.610 -2.607 1.00 0.00 N ATOM 729 HA ASN A 50 14.374 -3.120 -2.818 1.00 0.00 H ATOM 730 HB2 ASN A 50 11.542 -2.778 -3.877 1.00 0.00 H ATOM 731 HB3 ASN A 50 12.743 -3.939 -4.490 1.00 0.00 H ATOM 732 HD22 ASN A 50 13.222 -5.821 -3.316 1.00 0.00 H ATOM 733 HD21 ASN A 50 12.197 -6.342 -1.929 1.00 0.00 H ATOM 734 H ASN A 50 12.079 -1.661 -1.732 1.00 0.00 H ATOM 735 N CYS A 51 13.349 -0.368 -4.270 1.00 0.00 N ATOM 736 CA CYS A 51 13.684 0.651 -5.264 1.00 0.00 C ATOM 737 C CYS A 51 14.679 1.656 -4.668 1.00 0.00 C ATOM 738 O CYS A 51 15.259 2.474 -5.369 1.00 0.00 O ATOM 739 CB CYS A 51 12.410 1.374 -5.759 1.00 0.00 C ATOM 740 SG CYS A 51 11.238 0.319 -6.615 1.00 0.00 S ATOM 741 HA CYS A 51 14.148 0.163 -6.121 1.00 0.00 H ATOM 742 HB2 CYS A 51 12.713 2.169 -6.440 1.00 0.00 H ATOM 743 HB3 CYS A 51 11.908 1.809 -4.895 1.00 0.00 H ATOM 744 HG CYS A 51 10.824 -0.688 -5.767 1.00 0.00 H ATOM 745 H CYS A 51 12.593 -0.171 -3.583 1.00 0.00 H ATOM 746 N ALA A 52 14.876 1.557 -3.374 1.00 0.00 N ATOM 747 CA ALA A 52 15.788 2.453 -2.658 1.00 0.00 C ATOM 748 C ALA A 52 17.235 1.988 -2.770 1.00 0.00 C ATOM 749 CB ALA A 52 15.380 2.561 -1.202 1.00 0.00 C ATOM 750 HA ALA A 52 15.721 3.437 -3.122 1.00 0.00 H ATOM 751 HB1 ALA A 52 14.367 2.957 -1.138 1.00 0.00 H ATOM 752 HB2 ALA A 52 15.415 1.573 -0.742 1.00 0.00 H ATOM 753 HB3 ALA A 52 16.066 3.230 -0.682 1.00 0.00 H ATOM 754 H ALA A 52 14.370 0.821 -2.841 1.00 0.00 H TER 755 ALA A 52 HETATM 756 ZN ZN A 1 9.388 0.025 -5.292 1.00 0.00 ZN HETATM 757 ZN ZN A 2 0.462 -5.850 1.175 1.00 0.00 ZN HETATM 758 N ALA A 3 2.983 10.239 -2.957 1.00 0.24 N HETATM 759 CA ALA A 3 2.728 8.956 -3.665 1.00 0.06 C HETATM 760 C ALA A 3 1.304 8.888 -4.184 1.00 0.23 C HETATM 761 O ALA A 3 0.529 9.860 -4.130 1.00 -0.39 O HETATM 762 N ALA A 3 0.978 7.762 -4.713 1.00 -0.26 N HETATM 763 CA ALA A 3 -0.327 7.467 -5.180 1.00 0.13 C HETATM 764 C ALA A 3 -0.950 6.473 -4.213 1.00 0.20 C HETATM 765 O ALA A 3 -0.458 5.365 -4.049 1.00 -0.39 O HETATM 766 N ALA A 3 -1.973 6.892 -3.527 1.00 -0.26 N HETATM 767 CA ALA A 3 -2.603 6.067 -2.524 1.00 0.16 C HETATM 768 C ALA A 3 -3.991 5.623 -2.950 1.00 0.21 C HETATM 769 O ALA A 3 -4.514 6.082 -3.981 1.00 -0.39 O HETATM 770 N ALA A 3 -4.575 4.720 -2.176 1.00 -0.26 N HETATM 771 CA ALA A 3 -5.936 4.228 -2.430 1.00 0.13 C HETATM 772 CB ALA A 3 -5.967 3.313 -3.649 1.00 -0.01 C HETATM 773 CG ALA A 3 -5.052 2.164 -3.498 1.00 -0.04 C HETATM 774 CD ALA A 3 -4.921 1.331 -4.729 1.00 -0.01 C HETATM 775 CE ALA A 3 -6.171 0.582 -5.097 1.00 -0.03 C HETATM 776 NZ ALA A 3 -5.973 -0.244 -6.357 1.00 0.24 N HETATM 777 CM1 ALA A 3 -4.813 -1.157 -6.217 1.00 -0.04 C HETATM 778 H38 ALA A 3 -4.693 -1.742 -7.141 1.00 0.08 H HETATM 779 H39 ALA A 3 -4.983 -1.839 -5.371 1.00 0.08 H HETATM 780 H40 ALA A 3 -3.902 -0.568 -6.035 1.00 0.08 H HETATM 781 CM2 ALA A 3 -5.751 0.687 -7.523 1.00 -0.04 C HETATM 782 H41 ALA A 3 -6.614 1.362 -7.623 1.00 0.08 H HETATM 783 H42 ALA A 3 -5.637 0.099 -8.445 1.00 0.08 H HETATM 784 H43 ALA A 3 -4.840 1.279 -7.351 1.00 0.08 H HETATM 785 CM3 ALA A 3 -7.151 -1.083 -6.591 1.00 -0.04 C HETATM 786 H44 ALA A 3 -7.299 -1.755 -5.733 1.00 0.08 H HETATM 787 H45 ALA A 3 -7.001 -1.680 -7.503 1.00 0.08 H HETATM 788 H46 ALA A 3 -8.038 -0.444 -6.713 1.00 0.08 H HETATM 789 H36 ALA A 3 -6.984 1.304 -5.266 1.00 0.08 H HETATM 790 H37 ALA A 3 -6.443 -0.089 -4.269 1.00 0.08 H HETATM 791 H34 ALA A 3 -4.115 0.600 -4.568 1.00 0.03 H HETATM 792 H35 ALA A 3 -4.655 1.992 -5.567 1.00 0.03 H HETATM 793 H32 ALA A 3 -5.429 1.525 -2.686 1.00 0.03 H HETATM 794 H33 ALA A 3 -4.056 2.547 -3.231 1.00 0.03 H HETATM 795 H30 ALA A 3 -5.668 3.891 -4.536 1.00 0.03 H HETATM 796 H31 ALA A 3 -6.992 2.936 -3.785 1.00 0.03 H HETATM 797 C ALA A 3 -6.438 3.462 -1.244 1.00 0.20 C HETATM 798 O ALA A 3 -5.660 3.108 -0.347 1.00 -0.39 O HETATM 799 N ALA A 3 -7.714 3.193 -1.254 1.00 -0.26 N HETATM 800 CA ALA A 3 -8.351 2.440 -0.220 1.00 0.13 C HETATM 801 C ALA A 3 -9.417 1.572 -0.868 1.00 0.20 C HETATM 802 O ALA A 3 -10.355 2.083 -1.478 1.00 -0.39 O HETATM 803 N ALA A 3 -9.250 0.282 -0.773 1.00 -0.26 N HETATM 804 CA ALA A 3 -10.187 -0.644 -1.376 1.00 0.16 C HETATM 805 C ALA A 3 -11.270 -1.011 -0.365 1.00 0.21 C HETATM 806 O ALA A 3 -10.955 -1.383 0.783 1.00 -0.39 O HETATM 807 N ALA A 3 -12.516 -0.911 -0.775 1.00 -0.26 N HETATM 808 CA ALA A 3 -13.623 -1.217 0.097 1.00 0.13 C HETATM 809 C ALA A 3 -14.236 -2.562 -0.263 1.00 0.20 C HETATM 810 O ALA A 3 -14.771 -2.749 -1.347 1.00 -0.39 O HETATM 811 N ALA A 3 -14.147 -3.473 0.652 1.00 -0.26 N HETATM 812 CA ALA A 3 -14.606 -4.824 0.508 1.00 0.13 C HETATM 813 C ALA A 3 -15.806 -5.068 1.400 1.00 0.20 C HETATM 814 O ALA A 3 -15.882 -4.536 2.508 1.00 -0.39 O HETATM 815 N ALA A 3 -16.749 -5.854 0.890 1.00 -0.28 N HETATM 816 CA ALA A 3 -17.945 -6.296 1.641 1.00 0.04 C HETATM 817 C ALA A 3 -18.657 -5.132 2.360 1.00 -0.04 C HETATM 818 H82 ALA A 3 -19.535 -5.517 2.900 1.00 0.03 H HETATM 819 H83 ALA A 3 -18.980 -4.386 1.619 1.00 0.03 H HETATM 820 H84 ALA A 3 -17.964 -4.663 3.074 1.00 0.03 H HETATM 821 CB ALA A 3 -17.569 -7.413 2.644 1.00 -0.03 C HETATM 822 CG ALA A 3 -16.905 -8.636 2.011 1.00 -0.05 C HETATM 823 CD ALA A 3 -17.804 -9.321 0.985 1.00 -0.01 C HETATM 824 CE ALA A 3 -17.090 -10.503 0.332 1.00 -0.04 C HETATM 825 NZ ALA A 3 -17.942 -11.178 -0.677 1.00 0.22 N HETATM 826 H93 ALA A 3 -17.435 -11.949 -1.083 1.00 0.20 H HETATM 827 H94 ALA A 3 -18.190 -10.521 -1.401 1.00 0.20 H HETATM 828 H95 ALA A 3 -18.779 -11.522 -0.234 1.00 0.20 H HETATM 829 H91 ALA A 3 -16.820 -11.230 1.112 1.00 0.08 H HETATM 830 H92 ALA A 3 -16.177 -10.138 -0.161 1.00 0.08 H HETATM 831 H89 ALA A 3 -18.081 -8.594 0.207 1.00 0.03 H HETATM 832 H90 ALA A 3 -18.713 -9.683 1.488 1.00 0.03 H HETATM 833 H87 ALA A 3 -16.663 -9.357 2.805 1.00 0.03 H HETATM 834 H88 ALA A 3 -15.979 -8.316 1.511 1.00 0.03 H HETATM 835 H85 ALA A 3 -18.488 -7.744 3.150 1.00 0.03 H HETATM 836 H86 ALA A 3 -16.875 -6.990 3.385 1.00 0.03 H HETATM 837 H81 ALA A 3 -18.655 -6.719 0.915 1.00 0.06 H HETATM 838 H80 ALA A 3 -16.644 -6.164 -0.055 1.00 0.19 H HETATM 839 CB ALA A 3 -13.480 -5.773 0.918 1.00 -0.01 C HETATM 840 CG ALA A 3 -12.263 -5.716 0.020 1.00 -0.02 C HETATM 841 CD ALA A 3 -12.584 -6.281 -1.344 1.00 0.06 C HETATM 842 NE ALA A 3 -12.997 -7.695 -1.233 1.00 -0.27 N HETATM 843 CZ ALA A 3 -13.476 -8.441 -2.230 1.00 0.29 C HETATM 844 NH1 ALA A 3 -13.628 -7.927 -3.445 1.00 -0.28 N HETATM 845 H76 ALA A 3 -13.999 -8.511 -4.208 1.00 0.26 H HETATM 846 H77 ALA A 3 -13.375 -6.945 -3.624 1.00 0.26 H HETATM 847 NH2 ALA A 3 -13.807 -9.712 -2.005 1.00 -0.28 N HETATM 848 H78 ALA A 3 -13.691 -10.116 -1.065 1.00 0.26 H HETATM 849 H79 ALA A 3 -14.179 -10.291 -2.772 1.00 0.26 H HETATM 850 H75 ALA A 3 -12.908 -8.142 -0.309 1.00 0.26 H HETATM 851 H73 ALA A 3 -11.691 -6.214 -1.983 1.00 0.07 H HETATM 852 H74 ALA A 3 -13.402 -5.699 -1.794 1.00 0.07 H HETATM 853 H71 ALA A 3 -11.451 -6.304 0.473 1.00 0.03 H HETATM 854 H72 ALA A 3 -11.942 -4.670 -0.088 1.00 0.03 H HETATM 855 H69 ALA A 3 -13.872 -6.801 0.903 1.00 0.03 H HETATM 856 H70 ALA A 3 -13.167 -5.515 1.940 1.00 0.03 H HETATM 857 H68 ALA A 3 -14.884 -5.008 -0.540 1.00 0.08 H HETATM 858 H67 ALA A 3 -13.728 -3.216 1.523 1.00 0.19 H HETATM 859 CB ALA A 3 -14.671 -0.102 0.087 1.00 -0.02 C HETATM 860 H64 ALA A 3 -15.498 -0.370 0.761 1.00 0.03 H HETATM 861 H65 ALA A 3 -15.059 0.028 -0.934 1.00 0.03 H HETATM 862 H66 ALA A 3 -14.210 0.837 0.427 1.00 0.03 H HETATM 863 H63 ALA A 3 -13.230 -1.293 1.122 1.00 0.08 H HETATM 864 H62 ALA A 3 -12.700 -0.616 -1.713 1.00 0.19 H HETATM 865 CB ALA A 3 -9.460 -1.924 -1.846 1.00 0.09 C HETATM 866 OG1 ALA A 3 -8.763 -2.495 -0.723 1.00 -0.39 O HETATM 867 H58 ALA A 3 -9.387 -2.709 -0.040 1.00 0.21 H HETATM 868 CG2 ALA A 3 -8.457 -1.614 -2.974 1.00 -0.03 C HETATM 869 H59 ALA A 3 -7.957 -2.543 -3.286 1.00 0.03 H HETATM 870 H60 ALA A 3 -7.706 -0.898 -2.610 1.00 0.03 H HETATM 871 H61 ALA A 3 -8.992 -1.180 -3.832 1.00 0.03 H HETATM 872 H57 ALA A 3 -10.204 -2.644 -2.219 1.00 0.06 H HETATM 873 H56 ALA A 3 -10.656 -0.161 -2.246 1.00 0.08 H HETATM 874 H55 ALA A 3 -8.460 -0.075 -0.274 1.00 0.19 H HETATM 875 CB ALA A 3 -8.966 3.382 0.816 1.00 0.00 C HETATM 876 CG ALA A 3 -9.540 2.678 2.034 1.00 0.04 C HETATM 877 CD ALA A 3 -10.102 3.651 3.038 1.00 0.17 C HETATM 878 OE1 ALA A 3 -11.291 3.989 3.003 1.00 -0.40 O HETATM 879 NE2 ALA A 3 -9.263 4.137 3.907 1.00 -0.30 N HETATM 880 H53 ALA A 3 -9.579 4.787 4.598 1.00 0.18 H HETATM 881 H54 ALA A 3 -8.302 3.860 3.884 1.00 0.18 H HETATM 882 H51 ALA A 3 -8.742 2.093 2.515 1.00 0.05 H HETATM 883 H52 ALA A 3 -10.344 2.002 1.707 1.00 0.05 H HETATM 884 H49 ALA A 3 -9.775 3.947 0.331 1.00 0.03 H HETATM 885 H50 ALA A 3 -8.185 4.078 1.156 1.00 0.03 H HETATM 886 H48 ALA A 3 -7.610 1.798 0.278 1.00 0.08 H HETATM 887 H47 ALA A 3 -8.269 3.527 -2.016 1.00 0.19 H HETATM 888 H29 ALA A 3 -6.596 5.090 -2.611 1.00 0.08 H HETATM 889 H28 ALA A 3 -4.071 4.360 -1.391 1.00 0.19 H HETATM 890 CB ALA A 3 -2.674 6.807 -1.158 1.00 0.09 C HETATM 891 OG1 ALA A 3 -3.294 8.113 -1.299 1.00 -0.39 O HETATM 892 H24 ALA A 3 -3.324 8.541 -0.452 1.00 0.21 H HETATM 893 CG2 ALA A 3 -1.285 6.948 -0.583 1.00 -0.03 C HETATM 894 H25 ALA A 3 -1.339 7.472 0.383 1.00 0.03 H HETATM 895 H26 ALA A 3 -0.657 7.525 -1.278 1.00 0.03 H HETATM 896 H27 ALA A 3 -0.847 5.950 -0.435 1.00 0.03 H HETATM 897 H23 ALA A 3 -3.283 6.206 -0.467 1.00 0.06 H HETATM 898 H22 ALA A 3 -1.985 5.167 -2.393 1.00 0.08 H HETATM 899 H21 ALA A 3 -2.332 7.809 -3.699 1.00 0.19 H HETATM 900 CB ALA A 3 -0.214 6.921 -6.598 1.00 -0.01 C HETATM 901 CG ALA A 3 0.222 7.985 -7.609 1.00 -0.02 C HETATM 902 CD ALA A 3 0.730 7.383 -8.915 1.00 0.06 C HETATM 903 NE ALA A 3 2.069 6.787 -8.740 1.00 -0.27 N HETATM 904 CZ ALA A 3 2.654 5.925 -9.568 1.00 0.29 C HETATM 905 NH1 ALA A 3 2.019 5.465 -10.633 1.00 -0.28 N HETATM 906 H17 ALA A 3 2.487 4.798 -11.263 1.00 0.26 H HETATM 907 H18 ALA A 3 1.057 5.774 -10.832 1.00 0.26 H HETATM 908 NH2 ALA A 3 3.881 5.518 -9.316 1.00 -0.28 N HETATM 909 H19 ALA A 3 4.381 5.872 -8.488 1.00 0.26 H HETATM 910 H20 ALA A 3 4.340 4.846 -9.947 1.00 0.26 H HETATM 911 H16 ALA A 3 2.599 7.063 -7.901 1.00 0.26 H HETATM 912 H14 ALA A 3 0.786 8.174 -9.678 1.00 0.07 H HETATM 913 H15 ALA A 3 0.030 6.602 -9.247 1.00 0.07 H HETATM 914 H12 ALA A 3 1.027 8.586 -7.162 1.00 0.03 H HETATM 915 H13 ALA A 3 -0.639 8.633 -7.832 1.00 0.03 H HETATM 916 H10 ALA A 3 -1.195 6.527 -6.903 1.00 0.03 H HETATM 917 H11 ALA A 3 0.525 6.107 -6.604 1.00 0.03 H HETATM 918 H9 ALA A 3 -0.937 8.383 -5.197 1.00 0.08 H HETATM 919 H8 ALA A 3 1.683 7.058 -4.799 1.00 0.19 H HETATM 920 CB ALA A 3 2.978 7.750 -2.754 1.00 -0.00 C HETATM 921 H5 ALA A 3 2.780 6.822 -3.311 1.00 0.03 H HETATM 922 H6 ALA A 3 2.309 7.804 -1.882 1.00 0.03 H HETATM 923 H7 ALA A 3 4.024 7.757 -2.415 1.00 0.03 H HETATM 924 H4 ALA A 3 3.417 8.896 -4.521 1.00 0.11 H HETATM 925 H1 ALA A 3 3.934 10.256 -2.624 1.00 0.20 H HETATM 926 H2 ALA A 3 2.352 10.323 -2.175 1.00 0.20 H HETATM 927 H3 ALA A 3 2.836 11.008 -3.592 1.00 0.20 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 35 34 39 757 CONECT 97 96 101 757 CONECT 315 314 319 756 CONECT 352 351 356 756 CONECT 435 434 437 757 CONECT 483 482 487 757 CONECT 696 695 700 756 CONECT 740 739 744 756 CONECT 756 315 352 696 740 CONECT 757 35 97 435 483 CONECT 758 759 925 926 927 CONECT 759 758 760 920 924 CONECT 760 759 761 762 CONECT 761 760 CONECT 762 760 763 919 CONECT 763 762 764 900 918 CONECT 764 763 765 766 CONECT 765 764 CONECT 766 764 767 899 CONECT 767 766 768 890 898 CONECT 768 767 769 770 CONECT 769 768 CONECT 770 768 771 889 CONECT 771 770 772 797 888 CONECT 772 771 773 795 796 CONECT 773 772 774 793 794 CONECT 774 773 775 791 792 CONECT 775 774 776 789 790 CONECT 776 775 777 781 785 CONECT 777 776 778 779 780 CONECT 778 777 CONECT 779 777 CONECT 780 777 CONECT 781 776 782 783 784 CONECT 782 781 CONECT 783 781 CONECT 784 781 CONECT 785 776 786 787 788 CONECT 786 785 CONECT 787 785 CONECT 788 785 CONECT 789 775 CONECT 790 775 CONECT 791 774 CONECT 792 774 CONECT 793 773 CONECT 794 773 CONECT 795 772 CONECT 796 772 CONECT 797 771 798 799 CONECT 798 797 CONECT 799 797 800 887 CONECT 800 799 801 875 886 CONECT 801 800 802 803 CONECT 802 801 CONECT 803 801 804 874 CONECT 804 803 805 865 873 CONECT 805 804 806 807 CONECT 806 805 CONECT 807 805 808 864 CONECT 808 807 809 859 863 CONECT 809 808 810 811 CONECT 810 809 CONECT 811 809 812 858 CONECT 812 811 813 839 857 CONECT 813 812 814 815 CONECT 814 813 CONECT 815 813 816 838 CONECT 816 815 817 821 837 CONECT 817 816 818 819 820 CONECT 818 817 CONECT 819 817 CONECT 820 817 CONECT 821 816 822 835 836 CONECT 822 821 823 833 834 CONECT 823 822 824 831 832 CONECT 824 823 825 829 830 CONECT 825 824 826 827 828 CONECT 826 825 CONECT 827 825 CONECT 828 825 CONECT 829 824 CONECT 830 824 CONECT 831 823 CONECT 832 823 CONECT 833 822 CONECT 834 822 CONECT 835 821 CONECT 836 821 CONECT 837 816 CONECT 838 815 CONECT 839 812 840 855 856 CONECT 840 839 841 853 854 CONECT 841 840 842 851 852 CONECT 842 841 843 850 CONECT 843 842 844 847 CONECT 844 843 845 846 CONECT 845 844 CONECT 846 844 CONECT 847 843 848 849 CONECT 848 847 CONECT 849 847 CONECT 850 842 CONECT 851 841 CONECT 852 841 CONECT 853 840 CONECT 854 840 CONECT 855 839 CONECT 856 839 CONECT 857 812 CONECT 858 811 CONECT 859 808 860 861 862 CONECT 860 859 CONECT 861 859 CONECT 862 859 CONECT 863 808 CONECT 864 807 CONECT 865 804 866 868 872 CONECT 866 865 867 CONECT 867 866 CONECT 868 865 869 870 871 CONECT 869 868 CONECT 870 868 CONECT 871 868 CONECT 872 865 CONECT 873 804 CONECT 874 803 CONECT 875 800 876 884 885 CONECT 876 875 877 882 883 CONECT 877 876 878 879 CONECT 878 877 CONECT 879 877 880 881 CONECT 880 879 CONECT 881 879 CONECT 882 876 CONECT 883 876 CONECT 884 875 CONECT 885 875 CONECT 886 800 CONECT 887 799 CONECT 888 771 CONECT 889 770 CONECT 890 767 891 893 897 CONECT 891 890 892 CONECT 892 891 CONECT 893 890 894 895 896 CONECT 894 893 CONECT 895 893 CONECT 896 893 CONECT 897 890 CONECT 898 767 CONECT 899 766 CONECT 900 763 901 916 917 CONECT 901 900 902 914 915 CONECT 902 901 903 912 913 CONECT 903 902 904 911 CONECT 904 903 905 908 CONECT 905 904 906 907 CONECT 906 905 CONECT 907 905 CONECT 908 904 909 910 CONECT 909 908 CONECT 910 908 CONECT 911 903 CONECT 912 902 CONECT 913 902 CONECT 914 901 CONECT 915 901 CONECT 916 900 CONECT 917 900 CONECT 918 763 CONECT 919 762 CONECT 920 759 921 922 923 CONECT 921 920 CONECT 922 920 CONECT 923 920 CONECT 924 759 CONECT 925 758 CONECT 926 758 CONECT 927 758 MASTER 0 0 0 0 0 0 0 0 926 1 184 4 END
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9-mer
3tf7
RCSB PDB
PDBbind
9-mer
3tfk
RCSB PDB
PDBbind
9-mer
3tjh
RCSB PDB
PDBbind
9-mer
3tpu
RCSB PDB
PDBbind
9-mer
3zhf
RCSB PDB
PDBbind
9-mer
4bt9
RCSB PDB
PDBbind
9-mer
4btb
RCSB PDB
PDBbind
9-mer
4cdr
RCSB PDB
PDBbind
9-mer
4ezq
RCSB PDB
PDBbind
9-mer
4ezt
RCSB PDB
PDBbind
9-mer
4fcm
RCSB PDB
PDBbind
9-mer
4fmn
RCSB PDB
PDBbind
9-mer
4i80
RCSB PDB
PDBbind
9-mer
4iho
RCSB PDB
PDBbind
9-mer
4j3u
RCSB PDB
PDBbind
9-mer
4mex
RCSB PDB
PDBbind
9-mer
4mnq
RCSB PDB
PDBbind
9-mer
4mzf
RCSB PDB
PDBbind
9-mer
4mzh
RCSB PDB
PDBbind
9-mer
4o2e
RCSB PDB
PDBbind
9-mer
4od7
RCSB PDB
PDBbind
9-mer
4pg9
RCSB PDB
PDBbind
9-mer
4pgb
RCSB PDB
PDBbind
9-mer
4pgc
RCSB PDB
PDBbind
9-mer
4pgd
RCSB PDB
PDBbind
9-mer
4pge
RCSB PDB
PDBbind
9-mer
4qbm
RCSB PDB
PDBbind
9-mer
4rh5
RCSB PDB
PDBbind
9-mer
4utn
RCSB PDB
PDBbind
9-mer
4utr
RCSB PDB
PDBbind
9-mer
4utv
RCSB PDB
PDBbind
9-mer
4utx
RCSB PDB
PDBbind
9-mer
4uu7
RCSB PDB
PDBbind
9-mer
4uu8
RCSB PDB
PDBbind
9-mer
4uua
RCSB PDB
PDBbind
9-mer
4uub
RCSB PDB
PDBbind
9-mer
4x3h
RCSB PDB
PDBbind
9-mer
4y5i
RCSB PDB
PDBbind
9-mer
4yoz
RCSB PDB
PDBbind
9-mer
5apr
RCSB PDB
PDBbind
9-mer
5brz
RCSB PDB
PDBbind
9-mer
5bs0
RCSB PDB
PDBbind
9-mer
5cvd
RCSB PDB
PDBbind
9-mer
5d0j
RCSB PDB
PDBbind
9-mer
5dms
RCSB PDB
PDBbind
9-mer
5e4w
RCSB PDB
PDBbind
9-mer
5eel
RCSB PDB
PDBbind
9-mer
5eok
RCSB PDB
PDBbind
9-mer
5fjw
RCSB PDB
PDBbind
9-mer
5gu4
RCSB PDB
PDBbind
9-mer
5hda
RCSB PDB
PDBbind
9-mer
5heb
RCSB PDB
PDBbind
9-mer
5hed
RCSB PDB
PDBbind
9-mer
5hey
RCSB PDB
PDBbind
9-mer
5hf1
RCSB PDB
PDBbind
9-mer
5hfb
RCSB PDB
PDBbind
9-mer
5hfc
RCSB PDB
PDBbind
9-mer
5hff
RCSB PDB
PDBbind
9-mer
5hjc
RCSB PDB
PDBbind
9-mer
5hkh
RCSB PDB
PDBbind
9-mer
5i8c
RCSB PDB
PDBbind
9-mer
5isz
RCSB PDB
PDBbind
9-mer
5jhd
RCSB PDB
PDBbind
9-mer
5lb7
RCSB PDB
PDBbind
9-mer
5lgs
RCSB PDB
PDBbind
9-mer
5nme
RCSB PDB
PDBbind
9-mer
5nmf
RCSB PDB
PDBbind
9-mer
5nmg
RCSB PDB
PDBbind
9-mer
5npr
RCSB PDB
PDBbind
9-mer
5nps
RCSB PDB
PDBbind
9-mer
5swf
RCSB PDB
PDBbind
9-mer
5u98
RCSB PDB
PDBbind
9-mer
5w1v
RCSB PDB
PDBbind
9-mer
5w1w
RCSB PDB
PDBbind
9-mer
5w7x
RCSB PDB
PDBbind
9-mer
5yc3
RCSB PDB
PDBbind
9-mer
5yc4
RCSB PDB
PDBbind
9-mer
5ygf
RCSB PDB
PDBbind
9-mer
5yvx
RCSB PDB
PDBbind
9-mer
5yy4
RCSB PDB
PDBbind
9-mer
5zia
RCSB PDB
PDBbind
9-mer
6bj2
RCSB PDB
PDBbind
9-mer
6bj3
RCSB PDB
PDBbind
9-mer
6c4u
RCSB PDB
PDBbind
9-mer
6evm
RCSB PDB
PDBbind
9-mer
6evn
RCSB PDB
PDBbind
9-mer
6evo
RCSB PDB
PDBbind
9-mer
6evp
RCSB PDB
PDBbind
9-mer
6fdp
RCSB PDB
PDBbind
9-mer
6fdt
RCSB PDB
PDBbind
9-mer
6qts
RCSB PDB
PDBbind
9-mer
6qtq
RCSB PDB
PDBbind
9-mer
6q38
RCSB PDB
PDBbind
9-mer
6o9c
RCSB PDB
PDBbind
9-mer
6o9b
RCSB PDB
PDBbind
9-mer
6ncp
RCSB PDB
PDBbind
9-mer
6mt6
RCSB PDB
PDBbind
9-mer
6mt5
RCSB PDB
PDBbind
9-mer
6mt4
RCSB PDB
PDBbind
9-mer
6i7a
RCSB PDB
PDBbind
9-mer
6i68
RCSB PDB
PDBbind
9-mer
6i5p
RCSB PDB
PDBbind
9-mer
6i41
RCSB PDB
PDBbind
9-mer
6hlb
RCSB PDB
PDBbind
9-mer
6eqa
RCSB PDB
PDBbind
9-mer
6d78
RCSB PDB
PDBbind
9-mer
6aee
RCSB PDB
PDBbind
9-mer
5y5w
RCSB PDB
PDBbind
9-mer
5wlg
RCSB PDB
PDBbind
9-mer
5u1q
RCSB PDB
PDBbind
9-mer
5u06
RCSB PDB
PDBbind
9-mer
5tyi
RCSB PDB
PDBbind
9-mer
5iza
RCSB PDB
PDBbind
9-mer
5iz9
RCSB PDB
PDBbind
9-mer
5iz6
RCSB PDB
PDBbind
9-mer
6a9c
RCSB PDB
PDBbind
9-mer
5b6g
RCSB PDB
PDBbind
9-mer
Entry Information
PDB ID
2kgi
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Histone demethylase JARID1A
Ligand Name
9-mer
EC.Number
E.C.1.14.11.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.75uM
Release Year
2009
Protein/NA Sequence
Check fasta file
Primary Reference
(2009) Nature Vol. 459: pp. 847-851
Ligand Properties
Formula
C
4
6
H
9
5
N
1
8
O
1
1
Molecular Weight
1076.360
Exact Mass
1075.740
No. of atoms
170
No. of bonds
169
Polar Surface Area
503.65
LOGP Value
-2.00 (
Computed with XLOGP3
)
-5.25 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 13
No. of Hydrogen Bond Acceptors: 11
No. of Rotatable Bonds: 48
No. of Nitrogen and Oxygen Atoms: 29
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@H](NC(=O)[C@@H](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[NH+]=C(N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCC[NH+]=C(N)N)C
InChI String
InChI=1S/C46H90N18O11/c1-25(15-9-11-21-47)56-39(70)31(17-13-22-54-45(50)51)59-38(69)27(3)57-43(74)35(28(4)65)62-42(73)33(19-20-34(49)67)60-40(71)30(16-10-12-24-64(6,7)8)61-44(75)36(29(5)66)63-41(72)32(58-37(68)26(2)48)18-14-23-55-46(52)53/h25-33,35-36,65-66H,9-24,47-48H2,1-8H3,(H17-,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,67,68,69,70,71,72,73,74,75)/p+5/t25-,26+,27+,28-,29-,30+,31+,32+,33+,35+,36+/m1/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):
P29375
Entrez Gene ID
NCBI Entrez Gene ID:
5927
ASD
Information of known allosteric effects of PDB entries
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