Browse entries in the PDBbind-CN Database
HEADER 2JQK_COMPLEX COMPND 2JQK_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 72 ASN LEU GLN LYS ALA ILE ASP LEU ALA SER LYS ALA ALA SEQRES 2 A 72 GLN GLU ASP LYS ALA GLY ASN TYR GLU GLU ALA LEU GLN SEQRES 3 A 72 LEU TYR GLN HIS ALA VAL GLN TYR PHE LEU HIS VAL VAL SEQRES 4 A 72 LYS TYR GLU ALA GLN GLY ASP LYS ALA LYS GLN SER ILE SEQRES 5 A 72 ARG ALA LYS CYS THR GLU TYR LEU ASP ARG ALA GLU LYS SEQRES 6 A 72 LEU LYS GLU TYR LEU LYS ASN HET ASP A 73 225 ATOM 1 N ASN A 10 -12.457 -8.599 2.535 1.00 42.10 N ATOM 2 CA ASN A 10 -11.125 -8.045 2.722 1.00 44.50 C ATOM 3 C ASN A 10 -10.549 -7.547 1.400 1.00 70.30 C ATOM 4 O ASN A 10 -9.917 -6.493 1.345 1.00 23.20 O ATOM 5 CB ASN A 10 -10.195 -9.095 3.333 1.00 35.00 C ATOM 6 CG ASN A 10 -9.227 -8.498 4.335 1.00 71.20 C ATOM 7 OD1 ASN A 10 -9.624 -8.065 5.417 1.00 60.40 O ATOM 8 ND2 ASN A 10 -7.948 -8.472 3.979 1.00 2.30 N ATOM 9 HA ASN A 10 -11.205 -7.198 3.403 1.00 0.00 H ATOM 10 HB2 ASN A 10 -10.801 -9.848 3.837 1.00 0.00 H ATOM 11 HB3 ASN A 10 -9.624 -9.566 2.532 1.00 0.00 H ATOM 12 HD22 ASN A 10 -7.658 -8.849 3.054 1.00 0.00 H ATOM 13 HD21 ASN A 10 -7.236 -8.074 4.625 1.00 0.00 H ATOM 14 HN3 ASN A 10 -12.409 -9.397 1.870 1.00 0.00 H ATOM 15 HN2 ASN A 10 -13.086 -7.865 2.152 1.00 0.00 H ATOM 16 HN1 ASN A 10 -12.825 -8.930 3.450 1.00 0.00 H ATOM 17 N LEU A 11 -10.769 -8.311 0.340 1.00 71.20 N ATOM 18 CA LEU A 11 -10.274 -7.949 -0.983 1.00 63.30 C ATOM 19 C LEU A 11 -10.872 -6.623 -1.443 1.00 61.00 C ATOM 20 O LEU A 11 -10.157 -5.726 -1.885 1.00 44.30 O ATOM 21 CB LEU A 11 -10.596 -9.048 -1.990 1.00 5.51 C ATOM 22 CG LEU A 11 -9.559 -10.167 -2.091 1.00 1.12 C ATOM 23 CD1 LEU A 11 -10.174 -11.414 -2.711 1.00 32.30 C ATOM 24 CD2 LEU A 11 -8.355 -9.702 -2.897 1.00 72.10 C ATOM 25 HA LEU A 11 -9.192 -7.834 -0.920 1.00 0.00 H ATOM 26 HB2 LEU A 11 -11.548 -9.496 -1.707 1.00 0.00 H ATOM 27 HB3 LEU A 11 -10.691 -8.587 -2.973 1.00 0.00 H ATOM 28 HG LEU A 11 -9.223 -10.419 -1.085 1.00 0.00 H ATOM 29 HD21 LEU A 11 -8.677 -9.423 -3.900 1.00 0.00 H ATOM 30 HD22 LEU A 11 -7.902 -8.840 -2.407 1.00 0.00 H ATOM 31 HD23 LEU A 11 -7.627 -10.511 -2.959 1.00 0.00 H ATOM 32 HD11 LEU A 11 -11.003 -11.755 -2.091 1.00 0.00 H ATOM 33 HD12 LEU A 11 -10.539 -11.179 -3.711 1.00 0.00 H ATOM 34 HD13 LEU A 11 -9.419 -12.197 -2.773 1.00 0.00 H ATOM 35 H LEU A 11 -11.309 -9.192 0.455 1.00 0.00 H ATOM 36 N GLN A 12 -12.193 -6.510 -1.338 1.00 31.00 N ATOM 37 CA GLN A 12 -12.893 -5.295 -1.746 1.00 11.20 C ATOM 38 C GLN A 12 -12.321 -4.070 -1.038 1.00 11.20 C ATOM 39 O GLN A 12 -12.337 -2.968 -1.584 1.00 12.20 O ATOM 40 CB GLN A 12 -14.387 -5.419 -1.446 1.00 42.00 C ATOM 41 CG GLN A 12 -15.273 -4.751 -2.487 1.00 60.20 C ATOM 42 CD GLN A 12 -16.609 -4.309 -1.920 1.00 74.30 C ATOM 43 OE1 GLN A 12 -16.779 -3.148 -1.542 1.00 63.20 O ATOM 44 NE2 GLN A 12 -17.559 -5.231 -1.852 1.00 34.20 N ATOM 45 HA GLN A 12 -12.752 -5.169 -2.820 1.00 0.00 H ATOM 46 HB2 GLN A 12 -14.644 -6.477 -1.402 1.00 0.00 H ATOM 47 HB3 GLN A 12 -14.584 -4.958 -0.478 1.00 0.00 H ATOM 48 HG2 GLN A 12 -14.753 -3.877 -2.879 1.00 0.00 H ATOM 49 HG3 GLN A 12 -15.454 -5.458 -3.297 1.00 0.00 H ATOM 50 HE22 GLN A 12 -17.369 -6.198 -2.183 1.00 0.00 H ATOM 51 HE21 GLN A 12 -18.494 -4.987 -1.467 1.00 0.00 H ATOM 52 H GLN A 12 -12.741 -7.307 -0.956 1.00 0.00 H ATOM 53 N LYS A 13 -11.826 -4.276 0.173 1.00 21.30 N ATOM 54 CA LYS A 13 -11.249 -3.189 0.954 1.00 41.30 C ATOM 55 C LYS A 13 -9.885 -2.787 0.401 1.00 72.00 C ATOM 56 O LYS A 13 -9.496 -1.621 0.467 1.00 14.50 O ATOM 57 CB LYS A 13 -11.119 -3.601 2.423 1.00 74.40 C ATOM 58 CG LYS A 13 -12.271 -3.127 3.292 1.00 1.41 C ATOM 59 CD LYS A 13 -13.610 -3.609 2.753 1.00 20.30 C ATOM 60 CE LYS A 13 -14.561 -3.980 3.879 1.00 2.31 C ATOM 61 NZ LYS A 13 -14.350 -5.378 4.346 1.00 72.40 N ATOM 62 HA LYS A 13 -11.916 -2.330 0.884 1.00 0.00 H ATOM 63 HB2 LYS A 13 -11.074 -4.689 2.473 1.00 0.00 H ATOM 64 HB3 LYS A 13 -10.194 -3.182 2.818 1.00 0.00 H ATOM 65 HG2 LYS A 13 -12.136 -3.513 4.302 1.00 0.00 H ATOM 66 HG3 LYS A 13 -12.271 -2.037 3.318 1.00 0.00 H ATOM 67 HD2 LYS A 13 -14.059 -2.815 2.157 1.00 0.00 H ATOM 68 HD3 LYS A 13 -13.445 -4.484 2.125 1.00 0.00 H ATOM 69 HE2 LYS A 13 -15.586 -3.878 3.523 1.00 0.00 H ATOM 70 HE3 LYS A 13 -14.399 -3.300 4.716 1.00 0.00 H ATOM 71 HZ1 LYS A 13 -14.509 -6.034 3.555 1.00 0.00 H ATOM 72 HZ2 LYS A 13 -13.376 -5.483 4.694 1.00 0.00 H ATOM 73 HZ3 LYS A 13 -15.018 -5.590 5.114 1.00 0.00 H ATOM 74 H LYS A 13 -11.850 -5.235 0.576 1.00 0.00 H ATOM 75 N ALA A 14 -9.164 -3.761 -0.145 1.00 13.20 N ATOM 76 CA ALA A 14 -7.844 -3.508 -0.710 1.00 72.50 C ATOM 77 C ALA A 14 -7.924 -2.538 -1.883 1.00 13.40 C ATOM 78 O ALA A 14 -7.161 -1.575 -1.959 1.00 54.30 O ATOM 79 CB ALA A 14 -7.198 -4.815 -1.146 1.00 62.10 C ATOM 80 HA ALA A 14 -7.227 -3.050 0.063 1.00 0.00 H ATOM 81 HB1 ALA A 14 -7.097 -5.474 -0.284 1.00 0.00 H ATOM 82 HB2 ALA A 14 -7.823 -5.294 -1.900 1.00 0.00 H ATOM 83 HB3 ALA A 14 -6.213 -4.610 -1.566 1.00 0.00 H ATOM 84 H ALA A 14 -9.550 -4.726 -0.170 1.00 0.00 H ATOM 85 N ILE A 15 -8.855 -2.796 -2.796 1.00 5.42 N ATOM 86 CA ILE A 15 -9.035 -1.942 -3.965 1.00 31.40 C ATOM 87 C ILE A 15 -9.727 -0.638 -3.587 1.00 45.40 C ATOM 88 O ILE A 15 -9.335 0.438 -4.037 1.00 4.51 O ATOM 89 CB ILE A 15 -9.853 -2.648 -5.058 1.00 12.00 C ATOM 90 CG1 ILE A 15 -9.261 -4.025 -5.363 1.00 23.40 C ATOM 91 CG2 ILE A 15 -9.906 -1.799 -6.321 1.00 74.40 C ATOM 92 CD1 ILE A 15 -9.869 -5.139 -4.543 1.00 64.20 C ATOM 93 HA ILE A 15 -8.041 -1.724 -4.355 1.00 0.00 H ATOM 94 HB ILE A 15 -10.871 -2.782 -4.692 1.00 0.00 H ATOM 95 HG12 ILE A 15 -9.424 -4.245 -6.418 1.00 0.00 H ATOM 96 HG13 ILE A 15 -8.190 -3.993 -5.161 1.00 0.00 H ATOM 97 HD11 ILE A 15 -9.705 -4.940 -3.484 1.00 0.00 H ATOM 98 HD12 ILE A 15 -10.939 -5.192 -4.742 1.00 0.00 H ATOM 99 HD13 ILE A 15 -9.400 -6.085 -4.814 1.00 0.00 H ATOM 100 HG21 ILE A 15 -10.373 -0.841 -6.094 1.00 0.00 H ATOM 101 HG22 ILE A 15 -8.893 -1.633 -6.689 1.00 0.00 H ATOM 102 HG23 ILE A 15 -10.490 -2.317 -7.082 1.00 0.00 H ATOM 103 H ILE A 15 -9.470 -3.626 -2.674 1.00 0.00 H ATOM 104 N ASP A 16 -10.757 -0.740 -2.753 1.00 2.54 N ATOM 105 CA ASP A 16 -11.501 0.434 -2.311 1.00 5.41 C ATOM 106 C ASP A 16 -10.583 1.411 -1.584 1.00 44.20 C ATOM 107 O ASP A 16 -10.695 2.625 -1.751 1.00 21.40 O ATOM 108 CB ASP A 16 -12.654 0.019 -1.396 1.00 64.50 C ATOM 109 CG ASP A 16 -13.806 -0.583 -2.158 1.00 72.10 C ATOM 110 OD1 ASP A 16 -13.552 -1.385 -3.080 1.00 2.32 O ATOM 111 OD2 ASP A 16 -14.972 -0.257 -1.840 1.00 21.40 O ATOM 112 HA ASP A 16 -11.909 0.931 -3.191 1.00 0.00 H ATOM 113 HB2 ASP A 16 -12.286 -0.716 -0.680 1.00 0.00 H ATOM 114 HB3 ASP A 16 -13.010 0.899 -0.861 1.00 0.00 H ATOM 115 H ASP A 16 -11.039 -1.679 -2.407 1.00 0.00 H ATOM 116 N LEU A 17 -9.674 0.870 -0.779 1.00 13.40 N ATOM 117 CA LEU A 17 -8.733 1.690 -0.028 1.00 43.50 C ATOM 118 C LEU A 17 -7.562 2.115 -0.908 1.00 22.50 C ATOM 119 O LEU A 17 -6.993 3.192 -0.724 1.00 32.20 O ATOM 120 CB LEU A 17 -8.217 0.925 1.192 1.00 71.30 C ATOM 121 CG LEU A 17 -9.214 0.796 2.346 1.00 53.30 C ATOM 122 CD1 LEU A 17 -9.046 -0.542 3.050 1.00 63.50 C ATOM 123 CD2 LEU A 17 -9.039 1.944 3.328 1.00 51.10 C ATOM 124 HA LEU A 17 -9.257 2.585 0.308 1.00 0.00 H ATOM 125 HB2 LEU A 17 -7.941 -0.079 0.870 1.00 0.00 H ATOM 126 HB3 LEU A 17 -7.333 1.441 1.565 1.00 0.00 H ATOM 127 HG LEU A 17 -10.224 0.843 1.938 1.00 0.00 H ATOM 128 HD21 LEU A 17 -8.026 1.926 3.729 1.00 0.00 H ATOM 129 HD22 LEU A 17 -9.210 2.890 2.814 1.00 0.00 H ATOM 130 HD23 LEU A 17 -9.756 1.837 4.142 1.00 0.00 H ATOM 131 HD11 LEU A 17 -9.221 -1.350 2.339 1.00 0.00 H ATOM 132 HD12 LEU A 17 -8.034 -0.618 3.447 1.00 0.00 H ATOM 133 HD13 LEU A 17 -9.764 -0.614 3.867 1.00 0.00 H ATOM 134 H LEU A 17 -9.634 -0.165 -0.683 1.00 0.00 H ATOM 135 N ALA A 18 -7.208 1.264 -1.865 1.00 44.30 N ATOM 136 CA ALA A 18 -6.105 1.552 -2.773 1.00 61.00 C ATOM 137 C ALA A 18 -6.523 2.552 -3.845 1.00 31.30 C ATOM 138 O ALA A 18 -5.707 3.338 -4.326 1.00 11.10 O ATOM 139 CB ALA A 18 -5.601 0.267 -3.415 1.00 42.50 C ATOM 140 HA ALA A 18 -5.297 1.998 -2.193 1.00 0.00 H ATOM 141 HB1 ALA A 18 -5.255 -0.414 -2.638 1.00 0.00 H ATOM 142 HB2 ALA A 18 -6.411 -0.200 -3.975 1.00 0.00 H ATOM 143 HB3 ALA A 18 -4.777 0.499 -4.090 1.00 0.00 H ATOM 144 H ALA A 18 -7.731 0.371 -1.969 1.00 0.00 H ATOM 145 N SER A 19 -7.799 2.517 -4.214 1.00 1.31 N ATOM 146 CA SER A 19 -8.325 3.422 -5.229 1.00 54.20 C ATOM 147 C SER A 19 -8.466 4.837 -4.677 1.00 2.53 C ATOM 148 O SER A 19 -8.078 5.809 -5.325 1.00 33.00 O ATOM 149 CB SER A 19 -9.681 2.923 -5.734 1.00 45.20 C ATOM 150 OG SER A 19 -9.526 2.084 -6.865 1.00 22.30 O ATOM 151 HA SER A 19 -7.620 3.444 -6.060 1.00 0.00 H ATOM 152 HB2 SER A 19 -10.297 3.780 -6.008 1.00 0.00 H ATOM 153 HB3 SER A 19 -10.173 2.362 -4.939 1.00 0.00 H ATOM 154 HG SER A 19 -10.416 1.776 -7.170 1.00 0.00 H ATOM 155 H SER A 19 -8.438 1.828 -3.768 1.00 0.00 H ATOM 156 N LYS A 20 -9.022 4.945 -3.474 1.00 22.10 N ATOM 157 CA LYS A 20 -9.213 6.241 -2.834 1.00 53.10 C ATOM 158 C LYS A 20 -7.871 6.904 -2.538 1.00 32.50 C ATOM 159 O LYS A 20 -7.739 8.124 -2.623 1.00 42.40 O ATOM 160 CB LYS A 20 -10.013 6.081 -1.540 1.00 34.50 C ATOM 161 CG LYS A 20 -10.646 7.374 -1.053 1.00 34.40 C ATOM 162 CD LYS A 20 -12.081 7.509 -1.534 1.00 72.20 C ATOM 163 CE LYS A 20 -12.591 8.932 -1.375 1.00 24.10 C ATOM 164 NZ LYS A 20 -13.257 9.138 -0.058 1.00 63.10 N ATOM 165 HA LYS A 20 -9.770 6.879 -3.520 1.00 0.00 H ATOM 166 HB2 LYS A 20 -10.805 5.352 -1.712 1.00 0.00 H ATOM 167 HB3 LYS A 20 -9.343 5.711 -0.764 1.00 0.00 H ATOM 168 HG2 LYS A 20 -10.635 7.385 0.037 1.00 0.00 H ATOM 169 HG3 LYS A 20 -10.066 8.216 -1.429 1.00 0.00 H ATOM 170 HD2 LYS A 20 -12.130 7.231 -2.587 1.00 0.00 H ATOM 171 HD3 LYS A 20 -12.714 6.839 -0.953 1.00 0.00 H ATOM 172 HE2 LYS A 20 -13.307 9.141 -2.169 1.00 0.00 H ATOM 173 HE3 LYS A 20 -11.749 9.620 -1.456 1.00 0.00 H ATOM 174 HZ1 LYS A 20 -14.066 8.490 0.025 1.00 0.00 H ATOM 175 HZ2 LYS A 20 -12.578 8.947 0.706 1.00 0.00 H ATOM 176 HZ3 LYS A 20 -13.590 10.121 0.011 1.00 0.00 H ATOM 177 H LYS A 20 -9.328 4.084 -2.977 1.00 0.00 H ATOM 178 N ALA A 21 -6.880 6.091 -2.189 1.00 22.30 N ATOM 179 CA ALA A 21 -5.549 6.598 -1.880 1.00 4.25 C ATOM 180 C ALA A 21 -4.925 7.279 -3.094 1.00 41.20 C ATOM 181 O ALA A 21 -4.495 8.429 -3.020 1.00 32.00 O ATOM 182 CB ALA A 21 -4.655 5.469 -1.390 1.00 74.40 C ATOM 183 HA ALA A 21 -5.645 7.341 -1.088 1.00 0.00 H ATOM 184 HB1 ALA A 21 -5.087 5.030 -0.491 1.00 0.00 H ATOM 185 HB2 ALA A 21 -4.575 4.708 -2.166 1.00 0.00 H ATOM 186 HB3 ALA A 21 -3.665 5.864 -1.163 1.00 0.00 H ATOM 187 H ALA A 21 -7.058 5.068 -2.135 1.00 0.00 H ATOM 188 N ALA A 22 -4.881 6.560 -4.211 1.00 72.40 N ATOM 189 CA ALA A 22 -4.310 7.094 -5.441 1.00 52.30 C ATOM 190 C ALA A 22 -5.131 8.270 -5.962 1.00 2.53 C ATOM 191 O ALA A 22 -4.586 9.219 -6.525 1.00 52.50 O ATOM 192 CB ALA A 22 -4.218 6.003 -6.498 1.00 33.20 C ATOM 193 HA ALA A 22 -3.306 7.455 -5.219 1.00 0.00 H ATOM 194 HB1 ALA A 22 -3.583 5.196 -6.131 1.00 0.00 H ATOM 195 HB2 ALA A 22 -5.215 5.616 -6.707 1.00 0.00 H ATOM 196 HB3 ALA A 22 -3.790 6.418 -7.410 1.00 0.00 H ATOM 197 H ALA A 22 -5.263 5.593 -4.207 1.00 0.00 H ATOM 198 N GLN A 23 -6.443 8.199 -5.769 1.00 34.10 N ATOM 199 CA GLN A 23 -7.340 9.258 -6.219 1.00 42.40 C ATOM 200 C GLN A 23 -6.994 10.584 -5.550 1.00 71.40 C ATOM 201 O GLN A 23 -7.172 11.651 -6.137 1.00 34.10 O ATOM 202 CB GLN A 23 -8.793 8.885 -5.919 1.00 42.00 C ATOM 203 CG GLN A 23 -9.806 9.742 -6.661 1.00 2.30 C ATOM 204 CD GLN A 23 -11.004 10.101 -5.806 1.00 30.40 C ATOM 205 OE1 GLN A 23 -11.961 9.333 -5.701 1.00 40.20 O ATOM 206 NE2 GLN A 23 -10.960 11.276 -5.186 1.00 13.30 N ATOM 207 HA GLN A 23 -7.217 9.372 -7.296 1.00 0.00 H ATOM 208 HB2 GLN A 23 -8.948 7.844 -6.203 1.00 0.00 H ATOM 209 HB3 GLN A 23 -8.964 8.997 -4.848 1.00 0.00 H ATOM 210 HG2 GLN A 23 -9.317 10.662 -6.981 1.00 0.00 H ATOM 211 HG3 GLN A 23 -10.153 9.193 -7.536 1.00 0.00 H ATOM 212 HE22 GLN A 23 -10.132 11.895 -5.302 1.00 0.00 H ATOM 213 HE21 GLN A 23 -11.754 11.577 -4.585 1.00 0.00 H ATOM 214 H GLN A 23 -6.841 7.369 -5.285 1.00 0.00 H ATOM 215 N GLU A 24 -6.499 10.509 -4.319 1.00 25.10 N ATOM 216 CA GLU A 24 -6.129 11.704 -3.570 1.00 20.00 C ATOM 217 C GLU A 24 -4.761 12.217 -4.008 1.00 74.20 C ATOM 218 O GLU A 24 -4.500 13.420 -3.980 1.00 14.10 O ATOM 219 CB GLU A 24 -6.118 11.407 -2.069 1.00 22.40 C ATOM 220 CG GLU A 24 -7.448 11.681 -1.386 1.00 74.30 C ATOM 221 CD GLU A 24 -8.459 10.574 -1.613 1.00 25.20 C ATOM 222 OE1 GLU A 24 -8.855 10.361 -2.779 1.00 2.13 O ATOM 223 OE2 GLU A 24 -8.854 9.920 -0.626 1.00 12.20 O ATOM 224 HA GLU A 24 -6.870 12.476 -3.775 1.00 0.00 H ATOM 225 HB2 GLU A 24 -5.867 10.356 -1.927 1.00 0.00 H ATOM 226 HB3 GLU A 24 -5.355 12.028 -1.600 1.00 0.00 H ATOM 227 HG2 GLU A 24 -7.276 11.783 -0.314 1.00 0.00 H ATOM 228 HG3 GLU A 24 -7.856 12.613 -1.777 1.00 0.00 H ATOM 229 H GLU A 24 -6.372 9.575 -3.879 1.00 0.00 H ATOM 230 N ASP A 25 -3.891 11.298 -4.414 1.00 42.40 N ATOM 231 CA ASP A 25 -2.549 11.659 -4.858 1.00 32.20 C ATOM 232 C ASP A 25 -2.607 12.596 -6.059 1.00 52.40 C ATOM 233 O ASP A 25 -1.852 13.566 -6.139 1.00 2.31 O ATOM 234 CB ASP A 25 -1.753 10.402 -5.216 1.00 42.50 C ATOM 235 CG ASP A 25 -0.263 10.666 -5.304 1.00 35.30 C ATOM 236 OD1 ASP A 25 0.175 11.267 -6.308 1.00 31.40 O ATOM 237 OD2 ASP A 25 0.466 10.274 -4.369 1.00 61.30 O ATOM 238 HA ASP A 25 -2.050 12.177 -4.039 1.00 0.00 H ATOM 239 HB2 ASP A 25 -1.930 9.646 -4.451 1.00 0.00 H ATOM 240 HB3 ASP A 25 -2.100 10.030 -6.180 1.00 0.00 H ATOM 241 H ASP A 25 -4.174 10.297 -4.415 1.00 0.00 H ATOM 242 N LYS A 26 -3.508 12.302 -6.991 1.00 54.50 N ATOM 243 CA LYS A 26 -3.665 13.120 -8.187 1.00 62.30 C ATOM 244 C LYS A 26 -4.511 14.355 -7.896 1.00 43.40 C ATOM 245 O LYS A 26 -4.305 15.414 -8.487 1.00 23.50 O ATOM 246 CB LYS A 26 -4.306 12.301 -9.310 1.00 13.20 C ATOM 247 CG LYS A 26 -3.297 11.597 -10.202 1.00 4.34 C ATOM 248 CD LYS A 26 -2.945 12.440 -11.411 1.00 13.10 C ATOM 249 CE LYS A 26 -1.635 13.184 -11.210 1.00 25.10 C ATOM 250 NZ LYS A 26 -0.488 12.475 -11.845 1.00 40.00 N ATOM 251 HA LYS A 26 -2.675 13.448 -8.505 1.00 0.00 H ATOM 252 HB2 LYS A 26 -4.954 11.548 -8.861 1.00 0.00 H ATOM 253 HB3 LYS A 26 -4.904 12.971 -9.928 1.00 0.00 H ATOM 254 HG2 LYS A 26 -2.391 11.403 -9.628 1.00 0.00 H ATOM 255 HG3 LYS A 26 -3.721 10.651 -10.540 1.00 0.00 H ATOM 256 HD2 LYS A 26 -2.854 11.790 -12.281 1.00 0.00 H ATOM 257 HD3 LYS A 26 -3.741 13.164 -11.582 1.00 0.00 H ATOM 258 HE2 LYS A 26 -1.443 13.278 -10.141 1.00 0.00 H ATOM 259 HE3 LYS A 26 -1.723 14.177 -11.650 1.00 0.00 H ATOM 260 HZ1 LYS A 26 -0.392 11.528 -11.426 1.00 0.00 H ATOM 261 HZ2 LYS A 26 -0.659 12.387 -12.867 1.00 0.00 H ATOM 262 HZ3 LYS A 26 0.385 13.017 -11.684 1.00 0.00 H ATOM 263 H LYS A 26 -4.116 11.468 -6.864 1.00 0.00 H ATOM 264 N ALA A 27 -5.463 14.211 -6.981 1.00 11.50 N ATOM 265 CA ALA A 27 -6.341 15.314 -6.610 1.00 71.20 C ATOM 266 C ALA A 27 -5.565 16.419 -5.901 1.00 34.20 C ATOM 267 O ALA A 27 -5.848 17.603 -6.080 1.00 5.30 O ATOM 268 CB ALA A 27 -7.475 14.813 -5.728 1.00 34.20 C ATOM 269 HA ALA A 27 -6.764 15.732 -7.524 1.00 0.00 H ATOM 270 HB1 ALA A 27 -8.053 14.065 -6.271 1.00 0.00 H ATOM 271 HB2 ALA A 27 -7.061 14.368 -4.824 1.00 0.00 H ATOM 272 HB3 ALA A 27 -8.121 15.649 -5.460 1.00 0.00 H ATOM 273 H ALA A 27 -5.585 13.288 -6.518 1.00 0.00 H ATOM 274 N GLY A 28 -4.585 16.023 -5.094 1.00 20.20 N ATOM 275 CA GLY A 28 -3.783 16.991 -4.370 1.00 23.10 C ATOM 276 C GLY A 28 -3.566 16.598 -2.922 1.00 30.50 C ATOM 277 O GLY A 28 -2.560 16.968 -2.316 1.00 23.40 O ATOM 278 HA3 GLY A 28 -4.289 17.956 -4.399 1.00 0.00 H ATOM 279 HA2 GLY A 28 -2.812 17.077 -4.859 1.00 0.00 H ATOM 280 H GLY A 28 -4.391 15.008 -4.981 1.00 0.00 H ATOM 281 N ASN A 29 -4.509 15.844 -2.366 1.00 10.10 N ATOM 282 CA ASN A 29 -4.415 15.400 -0.980 1.00 41.40 C ATOM 283 C ASN A 29 -3.159 14.563 -0.761 1.00 33.40 C ATOM 284 O ASN A 29 -2.633 13.959 -1.695 1.00 21.30 O ATOM 285 CB ASN A 29 -5.655 14.590 -0.598 1.00 31.20 C ATOM 286 CG ASN A 29 -6.851 15.471 -0.295 1.00 3.15 C ATOM 287 OD1 ASN A 29 -6.726 16.692 -0.193 1.00 63.40 O ATOM 288 ND2 ASN A 29 -8.019 14.856 -0.151 1.00 20.30 N ATOM 289 HA ASN A 29 -4.356 16.283 -0.344 1.00 0.00 H ATOM 290 HB2 ASN A 29 -5.909 13.927 -1.425 1.00 0.00 H ATOM 291 HB3 ASN A 29 -5.426 13.995 0.286 1.00 0.00 H ATOM 292 HD22 ASN A 29 -8.077 13.822 -0.246 1.00 0.00 H ATOM 293 HD21 ASN A 29 -8.875 15.408 0.057 1.00 0.00 H ATOM 294 H ASN A 29 -5.334 15.564 -2.933 1.00 0.00 H ATOM 295 N TYR A 30 -2.685 14.532 0.481 1.00 21.20 N ATOM 296 CA TYR A 30 -1.490 13.769 0.823 1.00 60.30 C ATOM 297 C TYR A 30 -1.648 13.088 2.179 1.00 64.10 C ATOM 298 O TYR A 30 -1.353 11.902 2.328 1.00 32.20 O ATOM 299 CB TYR A 30 -0.263 14.682 0.838 1.00 54.40 C ATOM 300 CG TYR A 30 -0.028 15.403 -0.470 1.00 71.30 C ATOM 301 CD1 TYR A 30 0.009 14.708 -1.672 1.00 73.30 C ATOM 302 CD2 TYR A 30 0.155 16.780 -0.503 1.00 62.50 C ATOM 303 CE1 TYR A 30 0.223 15.365 -2.869 1.00 43.10 C ATOM 304 CE2 TYR A 30 0.369 17.444 -1.695 1.00 4.44 C ATOM 305 CZ TYR A 30 0.402 16.731 -2.875 1.00 62.30 C ATOM 306 OH TYR A 30 0.615 17.389 -4.066 1.00 40.30 O ATOM 307 HA TYR A 30 -1.352 12.999 0.064 1.00 0.00 H ATOM 308 HB3 TYR A 30 0.615 14.076 1.060 1.00 0.00 H ATOM 309 HB2 TYR A 30 -0.397 15.426 1.623 1.00 0.00 H ATOM 310 HD2 TYR A 30 0.129 17.346 0.428 1.00 0.00 H ATOM 311 HE2 TYR A 30 0.511 18.525 -1.703 1.00 0.00 H ATOM 312 HE1 TYR A 30 0.250 14.805 -3.804 1.00 0.00 H ATOM 313 HD1 TYR A 30 -0.133 13.627 -1.671 1.00 0.00 H ATOM 314 HH TYR A 30 0.609 16.735 -4.809 1.00 0.00 H ATOM 315 H TYR A 30 -3.178 15.064 1.226 1.00 0.00 H ATOM 316 N GLU A 31 -2.117 13.847 3.165 1.00 23.50 N ATOM 317 CA GLU A 31 -2.313 13.317 4.510 1.00 2.42 C ATOM 318 C GLU A 31 -3.290 12.145 4.496 1.00 74.00 C ATOM 319 O GLU A 31 -2.994 11.071 5.021 1.00 71.10 O ATOM 320 CB GLU A 31 -2.828 14.415 5.442 1.00 64.20 C ATOM 321 CG GLU A 31 -2.279 14.318 6.856 1.00 24.40 C ATOM 322 CD GLU A 31 -3.047 13.331 7.714 1.00 53.50 C ATOM 323 OE1 GLU A 31 -4.238 13.092 7.421 1.00 42.20 O ATOM 324 OE2 GLU A 31 -2.459 12.799 8.679 1.00 3.24 O ATOM 325 HA GLU A 31 -1.351 12.960 4.877 1.00 0.00 H ATOM 326 HB2 GLU A 31 -2.543 15.382 5.027 1.00 0.00 H ATOM 327 HB3 GLU A 31 -3.915 14.347 5.488 1.00 0.00 H ATOM 328 HG2 GLU A 31 -1.238 14.000 6.805 1.00 0.00 H ATOM 329 HG3 GLU A 31 -2.335 15.302 7.321 1.00 0.00 H ATOM 330 H GLU A 31 -2.350 14.842 2.973 1.00 0.00 H ATOM 331 N GLU A 32 -4.455 12.359 3.894 1.00 30.10 N ATOM 332 CA GLU A 32 -5.475 11.320 3.813 1.00 73.40 C ATOM 333 C GLU A 32 -5.048 10.213 2.855 1.00 72.40 C ATOM 334 O GLU A 32 -5.390 9.046 3.048 1.00 22.10 O ATOM 335 CB GLU A 32 -6.808 11.918 3.358 1.00 4.21 C ATOM 336 CG GLU A 32 -6.692 12.788 2.116 1.00 10.50 C ATOM 337 CD GLU A 32 -6.652 14.268 2.444 1.00 2.35 C ATOM 338 OE1 GLU A 32 -7.736 14.875 2.582 1.00 14.40 O ATOM 339 OE2 GLU A 32 -5.538 14.821 2.562 1.00 1.23 O ATOM 340 HA GLU A 32 -5.599 10.889 4.807 1.00 0.00 H ATOM 341 HB2 GLU A 32 -7.497 11.101 3.144 1.00 0.00 H ATOM 342 HB3 GLU A 32 -7.208 12.526 4.169 1.00 0.00 H ATOM 343 HG2 GLU A 32 -5.777 12.522 1.587 1.00 0.00 H ATOM 344 HG3 GLU A 32 -7.551 12.595 1.473 1.00 0.00 H ATOM 345 H GLU A 32 -4.644 13.290 3.470 1.00 0.00 H ATOM 346 N ALA A 33 -4.298 10.586 1.824 1.00 71.30 N ATOM 347 CA ALA A 33 -3.822 9.625 0.837 1.00 65.40 C ATOM 348 C ALA A 33 -2.732 8.734 1.421 1.00 34.10 C ATOM 349 O ALA A 33 -2.626 7.557 1.076 1.00 73.00 O ATOM 350 CB ALA A 33 -3.311 10.348 -0.400 1.00 33.30 C ATOM 351 HA ALA A 33 -4.660 8.989 0.551 1.00 0.00 H ATOM 352 HB1 ALA A 33 -4.119 10.936 -0.836 1.00 0.00 H ATOM 353 HB2 ALA A 33 -2.490 11.008 -0.120 1.00 0.00 H ATOM 354 HB3 ALA A 33 -2.959 9.616 -1.127 1.00 0.00 H ATOM 355 H ALA A 33 -4.044 11.589 1.718 1.00 0.00 H ATOM 356 N LEU A 34 -1.921 9.303 2.307 1.00 71.30 N ATOM 357 CA LEU A 34 -0.837 8.561 2.940 1.00 42.30 C ATOM 358 C LEU A 34 -1.386 7.453 3.832 1.00 60.50 C ATOM 359 O LEU A 34 -0.923 6.313 3.778 1.00 12.20 O ATOM 360 CB LEU A 34 0.043 9.505 3.762 1.00 3.12 C ATOM 361 CG LEU A 34 1.188 8.829 4.517 1.00 53.10 C ATOM 362 CD1 LEU A 34 2.112 8.106 3.550 1.00 54.30 C ATOM 363 CD2 LEU A 34 1.963 9.851 5.336 1.00 43.30 C ATOM 364 HA LEU A 34 -0.234 8.105 2.155 1.00 0.00 H ATOM 365 HB2 LEU A 34 0.473 10.242 3.084 1.00 0.00 H ATOM 366 HB3 LEU A 34 -0.591 10.010 4.491 1.00 0.00 H ATOM 367 HG LEU A 34 0.763 8.093 5.199 1.00 0.00 H ATOM 368 HD21 LEU A 34 2.376 10.610 4.671 1.00 0.00 H ATOM 369 HD22 LEU A 34 1.293 10.322 6.055 1.00 0.00 H ATOM 370 HD23 LEU A 34 2.774 9.351 5.866 1.00 0.00 H ATOM 371 HD11 LEU A 34 1.547 7.347 3.009 1.00 0.00 H ATOM 372 HD12 LEU A 34 2.529 8.823 2.843 1.00 0.00 H ATOM 373 HD13 LEU A 34 2.920 7.632 4.107 1.00 0.00 H ATOM 374 H LEU A 34 -2.063 10.303 2.555 1.00 0.00 H ATOM 375 N GLN A 35 -2.376 7.794 4.650 1.00 53.10 N ATOM 376 CA GLN A 35 -2.988 6.827 5.553 1.00 74.10 C ATOM 377 C GLN A 35 -3.706 5.731 4.771 1.00 24.10 C ATOM 378 O GLN A 35 -3.651 4.558 5.136 1.00 51.40 O ATOM 379 CB GLN A 35 -3.972 7.527 6.493 1.00 53.30 C ATOM 380 CG GLN A 35 -3.309 8.505 7.449 1.00 62.10 C ATOM 381 CD GLN A 35 -2.866 7.847 8.741 1.00 74.30 C ATOM 382 OE1 GLN A 35 -3.267 6.724 9.049 1.00 44.50 O ATOM 383 NE2 GLN A 35 -2.034 8.544 9.506 1.00 0.35 N ATOM 384 HA GLN A 35 -2.196 6.367 6.144 1.00 0.00 H ATOM 385 HB2 GLN A 35 -4.697 8.073 5.889 1.00 0.00 H ATOM 386 HB3 GLN A 35 -4.488 6.767 7.080 1.00 0.00 H ATOM 387 HG2 GLN A 35 -2.436 8.935 6.959 1.00 0.00 H ATOM 388 HG3 GLN A 35 -4.019 9.298 7.686 1.00 0.00 H ATOM 389 HE22 GLN A 35 -1.721 9.489 9.207 1.00 0.00 H ATOM 390 HE21 GLN A 35 -1.696 8.144 10.405 1.00 0.00 H ATOM 391 H GLN A 35 -2.723 8.775 4.646 1.00 0.00 H ATOM 392 N LEU A 36 -4.379 6.124 3.695 1.00 64.10 N ATOM 393 CA LEU A 36 -5.107 5.175 2.861 1.00 31.40 C ATOM 394 C LEU A 36 -4.144 4.265 2.105 1.00 13.50 C ATOM 395 O LEU A 36 -4.443 3.095 1.862 1.00 34.30 O ATOM 396 CB LEU A 36 -6.007 5.919 1.871 1.00 75.40 C ATOM 397 CG LEU A 36 -7.145 6.720 2.507 1.00 1.41 C ATOM 398 CD1 LEU A 36 -7.482 7.934 1.656 1.00 62.20 C ATOM 399 CD2 LEU A 36 -8.372 5.841 2.695 1.00 41.40 C ATOM 400 HA LEU A 36 -5.727 4.558 3.512 1.00 0.00 H ATOM 401 HB2 LEU A 36 -5.385 6.609 1.301 1.00 0.00 H ATOM 402 HB3 LEU A 36 -6.446 5.185 1.195 1.00 0.00 H ATOM 403 HG LEU A 36 -6.818 7.068 3.487 1.00 0.00 H ATOM 404 HD21 LEU A 36 -8.700 5.465 1.726 1.00 0.00 H ATOM 405 HD22 LEU A 36 -8.121 5.003 3.345 1.00 0.00 H ATOM 406 HD23 LEU A 36 -9.171 6.427 3.148 1.00 0.00 H ATOM 407 HD11 LEU A 36 -6.603 8.573 1.572 1.00 0.00 H ATOM 408 HD12 LEU A 36 -7.791 7.606 0.663 1.00 0.00 H ATOM 409 HD13 LEU A 36 -8.293 8.491 2.125 1.00 0.00 H ATOM 410 H LEU A 36 -4.387 7.133 3.442 1.00 0.00 H ATOM 411 N TYR A 37 -2.990 4.809 1.737 1.00 62.20 N ATOM 412 CA TYR A 37 -1.983 4.047 1.008 1.00 13.50 C ATOM 413 C TYR A 37 -1.519 2.843 1.822 1.00 64.20 C ATOM 414 O TYR A 37 -1.555 1.708 1.347 1.00 11.40 O ATOM 415 CB TYR A 37 -0.787 4.936 0.666 1.00 13.00 C ATOM 416 CG TYR A 37 -0.907 5.624 -0.675 1.00 1.44 C ATOM 417 CD1 TYR A 37 -1.239 4.906 -1.818 1.00 53.50 C ATOM 418 CD2 TYR A 37 -0.687 6.989 -0.800 1.00 44.30 C ATOM 419 CE1 TYR A 37 -1.349 5.530 -3.045 1.00 55.20 C ATOM 420 CE2 TYR A 37 -0.795 7.621 -2.024 1.00 22.50 C ATOM 421 CZ TYR A 37 -1.126 6.887 -3.144 1.00 52.20 C ATOM 422 OH TYR A 37 -1.235 7.512 -4.364 1.00 3.25 O ATOM 423 HA TYR A 37 -2.435 3.688 0.083 1.00 0.00 H ATOM 424 HB3 TYR A 37 0.111 4.318 0.657 1.00 0.00 H ATOM 425 HB2 TYR A 37 -0.693 5.700 1.438 1.00 0.00 H ATOM 426 HD2 TYR A 37 -0.425 7.572 0.083 1.00 0.00 H ATOM 427 HE2 TYR A 37 -0.620 8.694 -2.104 1.00 0.00 H ATOM 428 HE1 TYR A 37 -1.611 4.952 -3.931 1.00 0.00 H ATOM 429 HD1 TYR A 37 -1.415 3.833 -1.745 1.00 0.00 H ATOM 430 HH TYR A 37 -0.369 7.931 -4.597 1.00 0.00 H ATOM 431 H TYR A 37 -2.800 5.803 1.975 1.00 0.00 H ATOM 432 N GLN A 38 -1.083 3.099 3.052 1.00 3.33 N ATOM 433 CA GLN A 38 -0.613 2.036 3.932 1.00 43.10 C ATOM 434 C GLN A 38 -1.734 1.051 4.244 1.00 43.00 C ATOM 435 O GLN A 38 -1.534 -0.164 4.212 1.00 64.00 O ATOM 436 CB GLN A 38 -0.063 2.628 5.232 1.00 62.10 C ATOM 437 CG GLN A 38 1.080 3.608 5.018 1.00 24.40 C ATOM 438 CD GLN A 38 1.604 4.184 6.319 1.00 41.40 C ATOM 439 OE1 GLN A 38 1.917 3.449 7.255 1.00 60.10 O ATOM 440 NE2 GLN A 38 1.700 5.506 6.383 1.00 50.00 N ATOM 441 HA GLN A 38 0.184 1.500 3.418 1.00 0.00 H ATOM 442 HB2 GLN A 38 -0.873 3.148 5.744 1.00 0.00 H ATOM 443 HB3 GLN A 38 0.295 1.811 5.859 1.00 0.00 H ATOM 444 HG2 GLN A 38 1.895 3.090 4.512 1.00 0.00 H ATOM 445 HG3 GLN A 38 0.726 4.426 4.391 1.00 0.00 H ATOM 446 HE22 GLN A 38 1.424 6.088 5.566 1.00 0.00 H ATOM 447 HE21 GLN A 38 2.052 5.960 7.250 1.00 0.00 H ATOM 448 H GLN A 38 -1.077 4.081 3.394 1.00 0.00 H ATOM 449 N HIS A 39 -2.915 1.582 4.544 1.00 22.40 N ATOM 450 CA HIS A 39 -4.069 0.748 4.860 1.00 74.00 C ATOM 451 C HIS A 39 -4.445 -0.135 3.675 1.00 4.34 C ATOM 452 O HIS A 39 -4.654 -1.338 3.826 1.00 13.00 O ATOM 453 CB HIS A 39 -5.261 1.622 5.259 1.00 41.30 C ATOM 454 CG HIS A 39 -5.139 2.211 6.629 1.00 64.40 C ATOM 455 ND1 HIS A 39 -6.163 2.899 7.246 1.00 23.30 N ATOM 456 CD2 HIS A 39 -4.106 2.214 7.504 1.00 22.30 C ATOM 457 CE1 HIS A 39 -5.764 3.300 8.441 1.00 5.14 C ATOM 458 NE2 HIS A 39 -4.520 2.896 8.621 1.00 13.40 N ATOM 459 HA HIS A 39 -3.802 0.104 5.698 1.00 0.00 H ATOM 460 HB2 HIS A 39 -5.348 2.436 4.540 1.00 0.00 H ATOM 461 HB3 HIS A 39 -6.163 1.011 5.225 1.00 0.00 H ATOM 462 HD2 HIS A 39 -3.127 1.759 7.350 1.00 0.00 H ATOM 463 HE1 HIS A 39 -6.360 3.867 9.156 1.00 0.00 H ATOM 464 H HIS A 39 -3.019 2.617 4.554 1.00 0.00 H ATOM 465 N ALA A 40 -4.527 0.472 2.495 1.00 2.13 N ATOM 466 CA ALA A 40 -4.876 -0.260 1.283 1.00 23.50 C ATOM 467 C ALA A 40 -3.878 -1.379 1.009 1.00 72.40 C ATOM 468 O ALA A 40 -4.264 -2.523 0.768 1.00 11.10 O ATOM 469 CB ALA A 40 -4.944 0.690 0.096 1.00 22.40 C ATOM 470 HA ALA A 40 -5.856 -0.713 1.431 1.00 0.00 H ATOM 471 HB1 ALA A 40 -5.701 1.451 0.284 1.00 0.00 H ATOM 472 HB2 ALA A 40 -3.974 1.167 -0.042 1.00 0.00 H ATOM 473 HB3 ALA A 40 -5.205 0.130 -0.802 1.00 0.00 H ATOM 474 H ALA A 40 -4.338 1.493 2.435 1.00 0.00 H ATOM 475 N VAL A 41 -2.593 -1.042 1.051 1.00 32.40 N ATOM 476 CA VAL A 41 -1.539 -2.019 0.808 1.00 54.30 C ATOM 477 C VAL A 41 -1.563 -3.123 1.860 1.00 61.10 C ATOM 478 O VAL A 41 -1.239 -4.275 1.573 1.00 21.50 O ATOM 479 CB VAL A 41 -0.147 -1.356 0.806 1.00 21.10 C ATOM 480 CG1 VAL A 41 0.922 -2.357 0.394 1.00 60.10 C ATOM 481 CG2 VAL A 41 -0.133 -0.141 -0.110 1.00 51.50 C ATOM 482 HA VAL A 41 -1.727 -2.452 -0.175 1.00 0.00 H ATOM 483 HB VAL A 41 0.075 -1.020 1.819 1.00 0.00 H ATOM 484 HG11 VAL A 41 0.928 -3.190 1.097 1.00 0.00 H ATOM 485 HG12 VAL A 41 0.705 -2.727 -0.608 1.00 0.00 H ATOM 486 HG13 VAL A 41 1.896 -1.869 0.399 1.00 0.00 H ATOM 487 HG21 VAL A 41 -0.379 -0.451 -1.126 1.00 0.00 H ATOM 488 HG22 VAL A 41 -0.869 0.584 0.238 1.00 0.00 H ATOM 489 HG23 VAL A 41 0.859 0.311 -0.096 1.00 0.00 H ATOM 490 H VAL A 41 -2.333 -0.057 1.262 1.00 0.00 H ATOM 491 N GLN A 42 -1.948 -2.763 3.080 1.00 63.30 N ATOM 492 CA GLN A 42 -2.015 -3.723 4.175 1.00 35.10 C ATOM 493 C GLN A 42 -2.991 -4.851 3.852 1.00 24.10 C ATOM 494 O GLN A 42 -2.736 -6.014 4.165 1.00 14.40 O ATOM 495 CB GLN A 42 -2.437 -3.024 5.469 1.00 70.00 C ATOM 496 CG GLN A 42 -1.271 -2.451 6.258 1.00 63.20 C ATOM 497 CD GLN A 42 -1.419 -2.662 7.752 1.00 1.32 C ATOM 498 OE1 GLN A 42 -2.519 -2.574 8.297 1.00 3.54 O ATOM 499 NE2 GLN A 42 -0.308 -2.942 8.424 1.00 72.10 N ATOM 500 HA GLN A 42 -1.022 -4.153 4.309 1.00 0.00 H ATOM 501 HB2 GLN A 42 -3.116 -2.210 5.216 1.00 0.00 H ATOM 502 HB3 GLN A 42 -2.957 -3.747 6.098 1.00 0.00 H ATOM 503 HG2 GLN A 42 -0.353 -2.935 5.926 1.00 0.00 H ATOM 504 HG3 GLN A 42 -1.208 -1.381 6.061 1.00 0.00 H ATOM 505 HE22 GLN A 42 0.601 -3.007 7.922 1.00 0.00 H ATOM 506 HE21 GLN A 42 -0.347 -3.097 9.452 1.00 0.00 H ATOM 507 H GLN A 42 -2.208 -1.772 3.258 1.00 0.00 H ATOM 508 N TYR A 43 -4.108 -4.498 3.225 1.00 64.40 N ATOM 509 CA TYR A 43 -5.121 -5.482 2.860 1.00 64.30 C ATOM 510 C TYR A 43 -4.635 -6.364 1.716 1.00 33.20 C ATOM 511 O TYR A 43 -4.963 -7.549 1.648 1.00 14.20 O ATOM 512 CB TYR A 43 -6.422 -4.782 2.462 1.00 51.10 C ATOM 513 CG TYR A 43 -7.350 -4.520 3.627 1.00 12.50 C ATOM 514 CD1 TYR A 43 -7.199 -3.389 4.419 1.00 43.20 C ATOM 515 CD2 TYR A 43 -8.378 -5.403 3.933 1.00 54.00 C ATOM 516 CE1 TYR A 43 -8.044 -3.145 5.485 1.00 61.20 C ATOM 517 CE2 TYR A 43 -9.229 -5.167 4.997 1.00 20.10 C ATOM 518 CZ TYR A 43 -9.058 -4.037 5.768 1.00 50.20 C ATOM 519 OH TYR A 43 -9.902 -3.798 6.829 1.00 72.00 O ATOM 520 HA TYR A 43 -5.307 -6.114 3.728 1.00 0.00 H ATOM 521 HB3 TYR A 43 -6.944 -5.409 1.740 1.00 0.00 H ATOM 522 HB2 TYR A 43 -6.172 -3.827 1.999 1.00 0.00 H ATOM 523 HD2 TYR A 43 -8.516 -6.297 3.324 1.00 0.00 H ATOM 524 HE2 TYR A 43 -10.030 -5.870 5.225 1.00 0.00 H ATOM 525 HE1 TYR A 43 -7.910 -2.254 6.098 1.00 0.00 H ATOM 526 HD1 TYR A 43 -6.400 -2.682 4.196 1.00 0.00 H ATOM 527 HH TYR A 43 -9.642 -2.952 7.272 1.00 0.00 H ATOM 528 H TYR A 43 -4.264 -3.497 2.989 1.00 0.00 H ATOM 529 N PHE A 44 -3.850 -5.778 0.819 1.00 34.40 N ATOM 530 CA PHE A 44 -3.316 -6.509 -0.323 1.00 3.11 C ATOM 531 C PHE A 44 -2.446 -7.676 0.135 1.00 41.40 C ATOM 532 O PHE A 44 -2.652 -8.816 -0.278 1.00 25.10 O ATOM 533 CB PHE A 44 -2.505 -5.568 -1.214 1.00 52.10 C ATOM 534 CG PHE A 44 -3.236 -5.136 -2.454 1.00 15.10 C ATOM 535 CD1 PHE A 44 -3.797 -6.074 -3.304 1.00 53.40 C ATOM 536 CD2 PHE A 44 -3.361 -3.792 -2.768 1.00 50.00 C ATOM 537 CE1 PHE A 44 -4.470 -5.681 -4.446 1.00 20.20 C ATOM 538 CE2 PHE A 44 -4.034 -3.393 -3.907 1.00 44.00 C ATOM 539 CZ PHE A 44 -4.588 -4.339 -4.747 1.00 3.32 C ATOM 540 HA PHE A 44 -4.153 -6.911 -0.894 1.00 0.00 H ATOM 541 HB2 PHE A 44 -2.251 -4.679 -0.636 1.00 0.00 H ATOM 542 HB3 PHE A 44 -1.590 -6.079 -1.513 1.00 0.00 H ATOM 543 HD2 PHE A 44 -2.924 -3.042 -2.109 1.00 0.00 H ATOM 544 HE2 PHE A 44 -4.128 -2.333 -4.142 1.00 0.00 H ATOM 545 HZ PHE A 44 -5.118 -4.026 -5.647 1.00 0.00 H ATOM 546 HE1 PHE A 44 -4.907 -6.429 -5.107 1.00 0.00 H ATOM 547 HD1 PHE A 44 -3.707 -7.135 -3.070 1.00 0.00 H ATOM 548 H PHE A 44 -3.611 -4.773 0.935 1.00 0.00 H ATOM 549 N LEU A 45 -1.472 -7.380 0.990 1.00 55.40 N ATOM 550 CA LEU A 45 -0.570 -8.404 1.505 1.00 73.50 C ATOM 551 C LEU A 45 -1.294 -9.333 2.473 1.00 32.40 C ATOM 552 O LEU A 45 -0.951 -10.510 2.593 1.00 64.20 O ATOM 553 CB LEU A 45 0.627 -7.755 2.202 1.00 64.10 C ATOM 554 CG LEU A 45 1.950 -8.508 2.054 1.00 53.50 C ATOM 555 CD1 LEU A 45 2.352 -8.594 0.590 1.00 74.20 C ATOM 556 CD2 LEU A 45 3.042 -7.831 2.870 1.00 52.20 C ATOM 557 HA LEU A 45 -0.214 -8.995 0.661 1.00 0.00 H ATOM 558 HB2 LEU A 45 0.759 -6.756 1.787 1.00 0.00 H ATOM 559 HB3 LEU A 45 0.399 -7.679 3.265 1.00 0.00 H ATOM 560 HG LEU A 45 1.816 -9.521 2.433 1.00 0.00 H ATOM 561 HD21 LEU A 45 3.175 -6.808 2.519 1.00 0.00 H ATOM 562 HD22 LEU A 45 2.755 -7.821 3.921 1.00 0.00 H ATOM 563 HD23 LEU A 45 3.976 -8.381 2.752 1.00 0.00 H ATOM 564 HD11 LEU A 45 1.579 -9.122 0.033 1.00 0.00 H ATOM 565 HD12 LEU A 45 2.469 -7.588 0.187 1.00 0.00 H ATOM 566 HD13 LEU A 45 3.296 -9.133 0.505 1.00 0.00 H ATOM 567 H LEU A 45 -1.350 -6.394 1.299 1.00 0.00 H ATOM 568 N HIS A 46 -2.299 -8.799 3.161 1.00 41.40 N ATOM 569 CA HIS A 46 -3.071 -9.581 4.118 1.00 32.00 C ATOM 570 C HIS A 46 -3.724 -10.782 3.443 1.00 70.20 C ATOM 571 O HIS A 46 -3.587 -11.916 3.901 1.00 42.20 O ATOM 572 CB HIS A 46 -4.142 -8.708 4.776 1.00 53.30 C ATOM 573 CG HIS A 46 -4.896 -9.404 5.866 1.00 22.10 C ATOM 574 ND1 HIS A 46 -4.647 -9.194 7.206 1.00 12.30 N ATOM 575 CD2 HIS A 46 -5.898 -10.313 5.811 1.00 3.45 C ATOM 576 CE1 HIS A 46 -5.464 -9.943 7.927 1.00 54.20 C ATOM 577 NE2 HIS A 46 -6.232 -10.631 7.103 1.00 4.15 N ATOM 578 HA HIS A 46 -2.387 -9.946 4.884 1.00 0.00 H ATOM 579 HB2 HIS A 46 -3.658 -7.828 5.199 1.00 0.00 H ATOM 580 HB3 HIS A 46 -4.852 -8.397 4.010 1.00 0.00 H ATOM 581 HD2 HIS A 46 -6.355 -10.717 4.908 1.00 0.00 H ATOM 582 HE1 HIS A 46 -5.498 -9.985 9.016 1.00 0.00 H ATOM 583 H HIS A 46 -2.540 -7.798 3.012 1.00 0.00 H ATOM 584 N VAL A 47 -4.435 -10.526 2.349 1.00 14.30 N ATOM 585 CA VAL A 47 -5.109 -11.586 1.610 1.00 61.10 C ATOM 586 C VAL A 47 -4.105 -12.547 0.989 1.00 13.10 C ATOM 587 O VAL A 47 -4.344 -13.749 0.932 1.00 12.30 O ATOM 588 CB VAL A 47 -6.009 -11.014 0.499 1.00 35.20 C ATOM 589 CG1 VAL A 47 -7.166 -10.229 1.097 1.00 1.32 C ATOM 590 CG2 VAL A 47 -5.198 -10.144 -0.449 1.00 62.00 C ATOM 591 HA VAL A 47 -5.728 -12.125 2.327 1.00 0.00 H ATOM 592 HB VAL A 47 -6.423 -11.846 -0.071 1.00 0.00 H ATOM 593 HG11 VAL A 47 -7.761 -10.887 1.730 1.00 0.00 H ATOM 594 HG12 VAL A 47 -6.774 -9.405 1.694 1.00 0.00 H ATOM 595 HG13 VAL A 47 -7.789 -9.834 0.294 1.00 0.00 H ATOM 596 HG21 VAL A 47 -4.754 -9.319 0.108 1.00 0.00 H ATOM 597 HG22 VAL A 47 -4.409 -10.743 -0.905 1.00 0.00 H ATOM 598 HG23 VAL A 47 -5.852 -9.749 -1.227 1.00 0.00 H ATOM 599 H VAL A 47 -4.512 -9.545 2.012 1.00 0.00 H ATOM 600 N VAL A 48 -2.982 -12.007 0.525 1.00 74.40 N ATOM 601 CA VAL A 48 -1.941 -12.822 -0.090 1.00 52.50 C ATOM 602 C VAL A 48 -1.333 -13.784 0.920 1.00 43.30 C ATOM 603 O VAL A 48 -0.979 -14.919 0.581 1.00 62.30 O ATOM 604 CB VAL A 48 -0.823 -11.946 -0.688 1.00 70.40 C ATOM 605 CG1 VAL A 48 0.183 -12.804 -1.443 1.00 71.40 C ATOM 606 CG2 VAL A 48 -1.409 -10.874 -1.595 1.00 71.40 C ATOM 607 HA VAL A 48 -2.413 -13.391 -0.891 1.00 0.00 H ATOM 608 HB VAL A 48 -0.300 -11.450 0.130 1.00 0.00 H ATOM 609 HG11 VAL A 48 0.627 -13.527 -0.759 1.00 0.00 H ATOM 610 HG12 VAL A 48 -0.325 -13.331 -2.251 1.00 0.00 H ATOM 611 HG13 VAL A 48 0.964 -12.166 -1.857 1.00 0.00 H ATOM 612 HG21 VAL A 48 -1.959 -11.348 -2.408 1.00 0.00 H ATOM 613 HG22 VAL A 48 -2.084 -10.241 -1.019 1.00 0.00 H ATOM 614 HG23 VAL A 48 -0.602 -10.267 -2.006 1.00 0.00 H ATOM 615 H VAL A 48 -2.843 -10.979 0.603 1.00 0.00 H ATOM 616 N LYS A 49 -1.208 -13.336 2.164 1.00 63.20 N ATOM 617 CA LYS A 49 -0.642 -14.156 3.225 1.00 3.31 C ATOM 618 C LYS A 49 -1.589 -15.292 3.602 1.00 12.10 C ATOM 619 O LYS A 49 -1.154 -16.375 4.000 1.00 55.10 O ATOM 620 CB LYS A 49 -0.335 -13.300 4.454 1.00 63.10 C ATOM 621 CG LYS A 49 0.867 -12.388 4.276 1.00 1.24 C ATOM 622 CD LYS A 49 1.068 -11.486 5.484 1.00 70.10 C ATOM 623 CE LYS A 49 -0.129 -10.583 5.709 1.00 33.20 C ATOM 624 NZ LYS A 49 0.171 -9.504 6.687 1.00 70.40 N ATOM 625 HA LYS A 49 0.286 -14.591 2.855 1.00 0.00 H ATOM 626 HB2 LYS A 49 -1.207 -12.683 4.671 1.00 0.00 H ATOM 627 HB3 LYS A 49 -0.142 -13.964 5.297 1.00 0.00 H ATOM 628 HG2 LYS A 49 1.759 -13.000 4.139 1.00 0.00 H ATOM 629 HG3 LYS A 49 0.714 -11.768 3.393 1.00 0.00 H ATOM 630 HD2 LYS A 49 1.216 -12.106 6.368 1.00 0.00 H ATOM 631 HD3 LYS A 49 1.952 -10.869 5.323 1.00 0.00 H ATOM 632 HE2 LYS A 49 -0.958 -11.182 6.087 1.00 0.00 H ATOM 633 HE3 LYS A 49 -0.413 -10.130 4.759 1.00 0.00 H ATOM 634 HZ1 LYS A 49 0.437 -9.928 7.598 1.00 0.00 H ATOM 635 HZ2 LYS A 49 0.957 -8.923 6.331 1.00 0.00 H ATOM 636 HZ3 LYS A 49 -0.672 -8.908 6.814 1.00 0.00 H ATOM 637 H LYS A 49 -1.524 -12.370 2.387 1.00 0.00 H ATOM 638 N TYR A 50 -2.887 -15.038 3.475 1.00 13.10 N ATOM 639 CA TYR A 50 -3.902 -16.031 3.803 1.00 52.40 C ATOM 640 C TYR A 50 -4.735 -16.392 2.578 1.00 2.33 C ATOM 641 O TYR A 50 -5.913 -16.732 2.695 1.00 62.20 O ATOM 642 CB TYR A 50 -4.808 -15.519 4.923 1.00 52.00 C ATOM 643 CG TYR A 50 -4.063 -15.166 6.191 1.00 24.10 C ATOM 644 CD1 TYR A 50 -3.153 -14.116 6.213 1.00 1.13 C ATOM 645 CD2 TYR A 50 -4.271 -15.880 7.365 1.00 34.30 C ATOM 646 CE1 TYR A 50 -2.469 -13.793 7.369 1.00 55.00 C ATOM 647 CE2 TYR A 50 -3.593 -15.560 8.526 1.00 35.20 C ATOM 648 CZ TYR A 50 -2.697 -14.509 8.522 1.00 22.50 C ATOM 649 OH TYR A 50 -2.019 -14.189 9.676 1.00 75.30 O ATOM 650 HA TYR A 50 -3.391 -16.931 4.145 1.00 0.00 H ATOM 651 HB3 TYR A 50 -5.539 -16.293 5.157 1.00 0.00 H ATOM 652 HB2 TYR A 50 -5.326 -14.628 4.568 1.00 0.00 H ATOM 653 HD2 TYR A 50 -4.981 -16.707 7.370 1.00 0.00 H ATOM 654 HE2 TYR A 50 -3.764 -16.133 9.438 1.00 0.00 H ATOM 655 HE1 TYR A 50 -1.751 -12.973 7.368 1.00 0.00 H ATOM 656 HD1 TYR A 50 -2.976 -13.539 5.305 1.00 0.00 H ATOM 657 HH TYR A 50 -1.422 -13.419 9.504 1.00 0.00 H ATOM 658 H TYR A 50 -3.187 -14.103 3.132 1.00 0.00 H ATOM 659 N GLU A 51 -4.125 -16.294 1.401 1.00 74.10 N ATOM 660 CA GLU A 51 -4.814 -16.605 0.153 1.00 30.20 C ATOM 661 C GLU A 51 -3.871 -16.461 -1.039 1.00 14.10 C ATOM 662 O GLU A 51 -3.895 -15.451 -1.739 1.00 64.30 O ATOM 663 CB GLU A 51 -6.025 -15.689 -0.023 1.00 22.00 C ATOM 664 CG GLU A 51 -7.192 -16.368 -0.725 1.00 20.40 C ATOM 665 CD GLU A 51 -8.045 -17.188 0.220 1.00 0.22 C ATOM 666 OE1 GLU A 51 -7.467 -17.983 0.999 1.00 42.50 O ATOM 667 OE2 GLU A 51 -9.285 -17.043 0.182 1.00 22.40 O ATOM 668 HA GLU A 51 -5.154 -17.640 0.199 1.00 0.00 H ATOM 669 HB2 GLU A 51 -6.357 -15.359 0.962 1.00 0.00 H ATOM 670 HB3 GLU A 51 -5.722 -14.823 -0.612 1.00 0.00 H ATOM 671 HG2 GLU A 51 -7.817 -15.602 -1.184 1.00 0.00 H ATOM 672 HG3 GLU A 51 -6.798 -17.026 -1.500 1.00 0.00 H ATOM 673 H GLU A 51 -3.132 -15.988 1.369 1.00 0.00 H ATOM 674 N ALA A 52 -3.044 -17.476 -1.262 1.00 4.14 N ATOM 675 CA ALA A 52 -2.097 -17.457 -2.369 1.00 32.20 C ATOM 676 C ALA A 52 -2.465 -18.489 -3.425 1.00 14.20 C ATOM 677 O ALA A 52 -2.223 -19.681 -3.253 1.00 24.30 O ATOM 678 CB ALA A 52 -0.687 -17.709 -1.859 1.00 22.30 C ATOM 679 HA ALA A 52 -2.138 -16.471 -2.831 1.00 0.00 H ATOM 680 HB1 ALA A 52 -0.416 -16.932 -1.144 1.00 0.00 H ATOM 681 HB2 ALA A 52 -0.647 -18.683 -1.371 1.00 0.00 H ATOM 682 HB3 ALA A 52 0.010 -17.692 -2.697 1.00 0.00 H ATOM 683 H ALA A 52 -3.073 -18.303 -0.632 1.00 0.00 H ATOM 684 N GLN A 53 -3.056 -18.012 -4.517 1.00 51.20 N ATOM 685 CA GLN A 53 -3.466 -18.898 -5.606 1.00 72.30 C ATOM 686 C GLN A 53 -2.289 -19.207 -6.530 1.00 55.40 C ATOM 687 O GLN A 53 -1.866 -20.355 -6.653 1.00 40.00 O ATOM 688 CB GLN A 53 -4.609 -18.263 -6.408 1.00 14.30 C ATOM 689 CG GLN A 53 -5.616 -19.272 -6.926 1.00 44.30 C ATOM 690 CD GLN A 53 -6.892 -18.610 -7.423 1.00 2.11 C ATOM 691 OE1 GLN A 53 -7.309 -18.826 -8.557 1.00 70.20 O ATOM 692 NE2 GLN A 53 -7.514 -17.805 -6.571 1.00 70.30 N ATOM 693 HA GLN A 53 -3.815 -19.833 -5.168 1.00 0.00 H ATOM 694 HB2 GLN A 53 -5.130 -17.554 -5.765 1.00 0.00 H ATOM 695 HB3 GLN A 53 -4.181 -17.733 -7.259 1.00 0.00 H ATOM 696 HG2 GLN A 53 -5.165 -19.827 -7.749 1.00 0.00 H ATOM 697 HG3 GLN A 53 -5.869 -19.961 -6.120 1.00 0.00 H ATOM 698 HE22 GLN A 53 -7.123 -17.652 -5.620 1.00 0.00 H ATOM 699 HE21 GLN A 53 -8.393 -17.327 -6.855 1.00 0.00 H ATOM 700 H GLN A 53 -3.230 -16.990 -4.598 1.00 0.00 H ATOM 701 N GLY A 54 -1.764 -18.168 -7.175 1.00 33.10 N ATOM 702 CA GLY A 54 -0.648 -18.349 -8.083 1.00 13.00 C ATOM 703 C GLY A 54 0.405 -17.270 -7.919 1.00 32.50 C ATOM 704 O GLY A 54 0.403 -16.527 -6.932 1.00 25.50 O ATOM 705 HA3 GLY A 54 -1.021 -18.324 -9.107 1.00 0.00 H ATOM 706 HA2 GLY A 54 -0.190 -19.319 -7.888 1.00 0.00 H ATOM 707 H GLY A 54 -2.158 -17.217 -7.026 1.00 0.00 H ATOM 708 N ASP A 55 1.311 -17.181 -8.887 1.00 75.40 N ATOM 709 CA ASP A 55 2.376 -16.185 -8.848 1.00 74.00 C ATOM 710 C ASP A 55 1.927 -14.884 -9.507 1.00 21.20 C ATOM 711 O ASP A 55 2.354 -13.791 -9.117 1.00 1.04 O ATOM 712 CB ASP A 55 3.628 -16.717 -9.545 1.00 2.01 C ATOM 713 CG ASP A 55 4.884 -15.993 -9.103 1.00 21.00 C ATOM 714 OD1 ASP A 55 5.457 -16.382 -8.061 1.00 21.40 O ATOM 715 OD2 ASP A 55 5.298 -15.039 -9.799 1.00 72.20 O ATOM 716 HA ASP A 55 2.610 -15.981 -7.803 1.00 0.00 H ATOM 717 HB2 ASP A 55 3.734 -17.777 -9.314 1.00 0.00 H ATOM 718 HB3 ASP A 55 3.511 -16.591 -10.621 1.00 0.00 H ATOM 719 H ASP A 55 1.260 -17.837 -9.692 1.00 0.00 H ATOM 720 N LYS A 56 1.062 -14.992 -10.504 1.00 33.40 N ATOM 721 CA LYS A 56 0.554 -13.828 -11.220 1.00 71.00 C ATOM 722 C LYS A 56 -0.181 -12.892 -10.271 1.00 74.30 C ATOM 723 O LYS A 56 -0.051 -11.670 -10.363 1.00 45.50 O ATOM 724 CB LYS A 56 -0.371 -14.262 -12.351 1.00 31.30 C ATOM 725 CG LYS A 56 0.282 -15.190 -13.362 1.00 62.40 C ATOM 726 CD LYS A 56 0.796 -14.421 -14.570 1.00 32.30 C ATOM 727 CE LYS A 56 0.585 -15.211 -15.855 1.00 10.30 C ATOM 728 NZ LYS A 56 0.215 -14.330 -16.993 1.00 51.10 N ATOM 729 HA LYS A 56 1.402 -13.292 -11.646 1.00 0.00 H ATOM 730 HB2 LYS A 56 -1.227 -14.777 -11.915 1.00 0.00 H ATOM 731 HB3 LYS A 56 -0.714 -13.370 -12.875 1.00 0.00 H ATOM 732 HG2 LYS A 56 1.118 -15.702 -12.885 1.00 0.00 H ATOM 733 HG3 LYS A 56 -0.451 -15.925 -13.695 1.00 0.00 H ATOM 734 HD2 LYS A 56 0.262 -13.474 -14.643 1.00 0.00 H ATOM 735 HD3 LYS A 56 1.861 -14.227 -14.442 1.00 0.00 H ATOM 736 HE2 LYS A 56 -0.213 -15.936 -15.696 1.00 0.00 H ATOM 737 HE3 LYS A 56 1.508 -15.737 -16.101 1.00 0.00 H ATOM 738 HZ1 LYS A 56 -0.669 -13.829 -16.769 1.00 0.00 H ATOM 739 HZ2 LYS A 56 0.975 -13.639 -17.156 1.00 0.00 H ATOM 740 HZ3 LYS A 56 0.081 -14.907 -17.847 1.00 0.00 H ATOM 741 H LYS A 56 0.734 -15.938 -10.785 1.00 0.00 H ATOM 742 N ALA A 57 -0.964 -13.465 -9.364 1.00 64.20 N ATOM 743 CA ALA A 57 -1.720 -12.685 -8.397 1.00 52.10 C ATOM 744 C ALA A 57 -0.801 -11.996 -7.400 1.00 35.10 C ATOM 745 O ALA A 57 -0.933 -10.809 -7.129 1.00 5.32 O ATOM 746 CB ALA A 57 -2.724 -13.570 -7.672 1.00 24.10 C ATOM 747 HA ALA A 57 -2.261 -11.911 -8.941 1.00 0.00 H ATOM 748 HB1 ALA A 57 -3.413 -14.004 -8.396 1.00 0.00 H ATOM 749 HB2 ALA A 57 -2.194 -14.367 -7.150 1.00 0.00 H ATOM 750 HB3 ALA A 57 -3.281 -12.971 -6.952 1.00 0.00 H ATOM 751 H ALA A 57 -1.039 -14.502 -9.345 1.00 0.00 H ATOM 752 N LYS A 58 0.138 -12.759 -6.852 1.00 52.20 N ATOM 753 CA LYS A 58 1.087 -12.226 -5.881 1.00 22.00 C ATOM 754 C LYS A 58 2.042 -11.236 -6.539 1.00 12.10 C ATOM 755 O LYS A 58 2.489 -10.282 -5.908 1.00 74.00 O ATOM 756 CB LYS A 58 1.884 -13.370 -5.234 1.00 52.10 C ATOM 757 CG LYS A 58 1.008 -14.460 -4.645 1.00 3.15 C ATOM 758 CD LYS A 58 1.726 -15.804 -4.634 1.00 71.20 C ATOM 759 CE LYS A 58 2.458 -16.031 -3.322 1.00 51.20 C ATOM 760 NZ LYS A 58 3.424 -14.939 -3.026 1.00 52.50 N ATOM 761 HA LYS A 58 0.523 -11.701 -5.110 1.00 0.00 H ATOM 762 HB2 LYS A 58 2.526 -13.816 -5.993 1.00 0.00 H ATOM 763 HB3 LYS A 58 2.500 -12.954 -4.437 1.00 0.00 H ATOM 764 HG2 LYS A 58 0.744 -14.190 -3.622 1.00 0.00 H ATOM 765 HG3 LYS A 58 0.100 -14.547 -5.242 1.00 0.00 H ATOM 766 HD2 LYS A 58 0.993 -16.599 -4.774 1.00 0.00 H ATOM 767 HD3 LYS A 58 2.447 -15.828 -5.451 1.00 0.00 H ATOM 768 HE2 LYS A 58 3.000 -16.975 -3.380 1.00 0.00 H ATOM 769 HE3 LYS A 58 1.727 -16.083 -2.515 1.00 0.00 H ATOM 770 HZ1 LYS A 58 4.130 -14.887 -3.788 1.00 0.00 H ATOM 771 HZ2 LYS A 58 2.914 -14.035 -2.962 1.00 0.00 H ATOM 772 HZ3 LYS A 58 3.900 -15.135 -2.123 1.00 0.00 H ATOM 773 H LYS A 58 0.198 -13.762 -7.122 1.00 0.00 H ATOM 774 N GLN A 59 2.350 -11.473 -7.808 1.00 23.10 N ATOM 775 CA GLN A 59 3.255 -10.607 -8.552 1.00 63.50 C ATOM 776 C GLN A 59 2.609 -9.250 -8.809 1.00 74.30 C ATOM 777 O GLN A 59 3.292 -8.227 -8.865 1.00 64.30 O ATOM 778 CB GLN A 59 3.649 -11.257 -9.879 1.00 13.20 C ATOM 779 CG GLN A 59 4.877 -12.138 -9.783 1.00 53.40 C ATOM 780 CD GLN A 59 6.160 -11.401 -10.112 1.00 30.20 C ATOM 781 OE1 GLN A 59 6.530 -11.269 -11.279 1.00 53.10 O ATOM 782 NE2 GLN A 59 6.837 -10.901 -9.085 1.00 14.10 N ATOM 783 HA GLN A 59 4.153 -10.459 -7.952 1.00 0.00 H ATOM 784 HB2 GLN A 59 2.814 -11.866 -10.226 1.00 0.00 H ATOM 785 HB3 GLN A 59 3.847 -10.468 -10.604 1.00 0.00 H ATOM 786 HG2 GLN A 59 4.949 -12.525 -8.767 1.00 0.00 H ATOM 787 HG3 GLN A 59 4.765 -12.969 -10.480 1.00 0.00 H ATOM 788 HE22 GLN A 59 6.486 -11.037 -8.115 1.00 0.00 H ATOM 789 HE21 GLN A 59 7.718 -10.373 -9.250 1.00 0.00 H ATOM 790 H GLN A 59 1.934 -12.299 -8.284 1.00 0.00 H ATOM 791 N SER A 60 1.290 -9.248 -8.965 1.00 44.50 N ATOM 792 CA SER A 60 0.552 -8.016 -9.216 1.00 53.30 C ATOM 793 C SER A 60 0.458 -7.170 -7.950 1.00 42.40 C ATOM 794 O SER A 60 0.843 -6.001 -7.943 1.00 32.40 O ATOM 795 CB SER A 60 -0.851 -8.333 -9.735 1.00 75.00 C ATOM 796 OG SER A 60 -1.302 -7.335 -10.633 1.00 32.00 O ATOM 797 HA SER A 60 1.092 -7.447 -9.973 1.00 0.00 H ATOM 798 HB2 SER A 60 -1.538 -8.389 -8.891 1.00 0.00 H ATOM 799 HB3 SER A 60 -0.831 -9.293 -10.251 1.00 0.00 H ATOM 800 HG SER A 60 -2.210 -7.566 -10.952 1.00 0.00 H ATOM 801 H SER A 60 0.771 -10.147 -8.907 1.00 0.00 H ATOM 802 N ILE A 61 -0.056 -7.769 -6.881 1.00 11.30 N ATOM 803 CA ILE A 61 -0.201 -7.071 -5.609 1.00 51.20 C ATOM 804 C ILE A 61 1.148 -6.581 -5.094 1.00 13.50 C ATOM 805 O ILE A 61 1.254 -5.483 -4.549 1.00 62.40 O ATOM 806 CB ILE A 61 -0.849 -7.974 -4.542 1.00 32.10 C ATOM 807 CG1 ILE A 61 -0.058 -9.276 -4.395 1.00 21.10 C ATOM 808 CG2 ILE A 61 -2.298 -8.264 -4.904 1.00 55.10 C ATOM 809 CD1 ILE A 61 0.938 -9.252 -3.257 1.00 12.20 C ATOM 810 HA ILE A 61 -0.850 -6.215 -5.791 1.00 0.00 H ATOM 811 HB ILE A 61 -0.832 -7.452 -3.585 1.00 0.00 H ATOM 812 HG12 ILE A 61 -0.762 -10.090 -4.221 1.00 0.00 H ATOM 813 HG13 ILE A 61 0.483 -9.458 -5.324 1.00 0.00 H ATOM 814 HD11 ILE A 61 1.657 -8.450 -3.422 1.00 0.00 H ATOM 815 HD12 ILE A 61 0.411 -9.082 -2.318 1.00 0.00 H ATOM 816 HD13 ILE A 61 1.461 -10.207 -3.214 1.00 0.00 H ATOM 817 HG21 ILE A 61 -2.851 -7.327 -4.961 1.00 0.00 H ATOM 818 HG22 ILE A 61 -2.336 -8.769 -5.869 1.00 0.00 H ATOM 819 HG23 ILE A 61 -2.741 -8.903 -4.140 1.00 0.00 H ATOM 820 H ILE A 61 -0.362 -8.760 -6.953 1.00 0.00 H ATOM 821 N ARG A 62 2.177 -7.405 -5.269 1.00 70.10 N ATOM 822 CA ARG A 62 3.519 -7.055 -4.822 1.00 44.10 C ATOM 823 C ARG A 62 4.017 -5.797 -5.526 1.00 20.40 C ATOM 824 O ARG A 62 4.424 -4.831 -4.880 1.00 1.43 O ATOM 825 CB ARG A 62 4.484 -8.213 -5.079 1.00 72.30 C ATOM 826 CG ARG A 62 4.538 -9.213 -3.941 1.00 30.40 C ATOM 827 CD ARG A 62 5.902 -9.888 -3.858 1.00 75.10 C ATOM 828 NE ARG A 62 5.890 -11.224 -4.445 1.00 50.00 N ATOM 829 CZ ARG A 62 6.986 -11.876 -4.820 1.00 4.24 C ATOM 830 NH1 ARG A 62 8.183 -11.322 -4.669 1.00 24.40 N ATOM 831 NH2 ARG A 62 6.888 -13.092 -5.344 1.00 35.10 N ATOM 832 HA ARG A 62 3.477 -6.857 -3.751 1.00 0.00 H ATOM 833 HB2 ARG A 62 4.167 -8.734 -5.983 1.00 0.00 H ATOM 834 HB3 ARG A 62 5.483 -7.804 -5.228 1.00 0.00 H ATOM 835 HG2 ARG A 62 4.341 -8.694 -3.003 1.00 0.00 H ATOM 836 HG3 ARG A 62 3.774 -9.974 -4.101 1.00 0.00 H ATOM 837 HD2 ARG A 62 6.192 -9.967 -2.810 1.00 0.00 H ATOM 838 HD3 ARG A 62 6.630 -9.276 -4.391 1.00 0.00 H ATOM 839 HE ARG A 62 4.971 -11.693 -4.578 1.00 0.00 H ATOM 840 HH12 ARG A 62 9.036 -11.838 -4.965 1.00 0.00 H ATOM 841 HH11 ARG A 62 8.268 -10.372 -4.255 1.00 0.00 H ATOM 842 HH22 ARG A 62 7.745 -13.602 -5.638 1.00 0.00 H ATOM 843 HH21 ARG A 62 5.954 -13.534 -5.461 1.00 0.00 H ATOM 844 H ARG A 62 2.020 -8.321 -5.736 1.00 0.00 H ATOM 845 N ALA A 63 3.981 -5.815 -6.854 1.00 33.20 N ATOM 846 CA ALA A 63 4.428 -4.675 -7.646 1.00 2.31 C ATOM 847 C ALA A 63 3.620 -3.426 -7.309 1.00 3.43 C ATOM 848 O ALA A 63 4.147 -2.314 -7.313 1.00 51.20 O ATOM 849 CB ALA A 63 4.322 -4.990 -9.131 1.00 34.30 C ATOM 850 HA ALA A 63 5.472 -4.479 -7.402 1.00 0.00 H ATOM 851 HB1 ALA A 63 4.946 -5.853 -9.364 1.00 0.00 H ATOM 852 HB2 ALA A 63 3.285 -5.213 -9.381 1.00 0.00 H ATOM 853 HB3 ALA A 63 4.659 -4.129 -9.709 1.00 0.00 H ATOM 854 H ALA A 63 3.625 -6.663 -7.340 1.00 0.00 H ATOM 855 N LYS A 64 2.339 -3.619 -7.015 1.00 71.20 N ATOM 856 CA LYS A 64 1.457 -2.510 -6.674 1.00 21.20 C ATOM 857 C LYS A 64 1.719 -2.024 -5.251 1.00 75.30 C ATOM 858 O LYS A 64 1.551 -0.844 -4.947 1.00 33.00 O ATOM 859 CB LYS A 64 -0.007 -2.930 -6.819 1.00 0.12 C ATOM 860 CG LYS A 64 -0.562 -2.722 -8.219 1.00 3.12 C ATOM 861 CD LYS A 64 -1.534 -3.827 -8.603 1.00 64.10 C ATOM 862 CE LYS A 64 -2.974 -3.418 -8.338 1.00 60.30 C ATOM 863 NZ LYS A 64 -3.477 -2.457 -9.358 1.00 55.30 N ATOM 864 HA LYS A 64 1.663 -1.691 -7.363 1.00 0.00 H ATOM 865 HB2 LYS A 64 -0.089 -3.988 -6.569 1.00 0.00 H ATOM 866 HB3 LYS A 64 -0.605 -2.345 -6.120 1.00 0.00 H ATOM 867 HG2 LYS A 64 -1.081 -1.764 -8.256 1.00 0.00 H ATOM 868 HG3 LYS A 64 0.264 -2.713 -8.930 1.00 0.00 H ATOM 869 HD2 LYS A 64 -1.418 -4.049 -9.664 1.00 0.00 H ATOM 870 HD3 LYS A 64 -1.306 -4.719 -8.020 1.00 0.00 H ATOM 871 HE2 LYS A 64 -3.032 -2.951 -7.355 1.00 0.00 H ATOM 872 HE3 LYS A 64 -3.602 -4.309 -8.353 1.00 0.00 H ATOM 873 HZ1 LYS A 64 -2.888 -1.600 -9.346 1.00 0.00 H ATOM 874 HZ2 LYS A 64 -3.431 -2.897 -10.299 1.00 0.00 H ATOM 875 HZ3 LYS A 64 -4.462 -2.205 -9.139 1.00 0.00 H ATOM 876 H LYS A 64 1.956 -4.586 -7.029 1.00 0.00 H ATOM 877 N CYS A 65 2.134 -2.943 -4.385 1.00 72.10 N ATOM 878 CA CYS A 65 2.421 -2.608 -2.995 1.00 21.30 C ATOM 879 C CYS A 65 3.654 -1.716 -2.895 1.00 74.30 C ATOM 880 O CYS A 65 3.754 -0.875 -2.001 1.00 21.10 O ATOM 881 CB CYS A 65 2.630 -3.882 -2.175 1.00 43.00 C ATOM 882 SG CYS A 65 1.098 -4.730 -1.724 1.00 41.20 S ATOM 883 HA CYS A 65 1.567 -2.063 -2.594 1.00 0.00 H ATOM 884 HB2 CYS A 65 3.157 -3.617 -1.259 1.00 0.00 H ATOM 885 HB3 CYS A 65 3.242 -4.569 -2.759 1.00 0.00 H ATOM 886 HG CYS A 65 0.419 -5.091 -2.870 1.00 0.00 H ATOM 887 H CYS A 65 2.257 -3.924 -4.706 1.00 0.00 H ATOM 888 N THR A 66 4.591 -1.905 -3.818 1.00 62.40 N ATOM 889 CA THR A 66 5.817 -1.117 -3.836 1.00 43.30 C ATOM 890 C THR A 66 5.549 0.296 -4.342 1.00 42.50 C ATOM 891 O THR A 66 6.000 1.276 -3.748 1.00 11.40 O ATOM 892 CB THR A 66 6.871 -1.794 -4.715 1.00 53.20 C ATOM 893 OG1 THR A 66 7.122 -3.114 -4.269 1.00 15.20 O ATOM 894 CG2 THR A 66 8.192 -1.057 -4.739 1.00 52.20 C ATOM 895 HA THR A 66 6.192 -1.053 -2.815 1.00 0.00 H ATOM 896 HB THR A 66 6.454 -1.791 -5.722 1.00 0.00 H ATOM 897 HG1 THR A 66 6.284 -3.640 -4.310 1.00 0.00 H ATOM 898 HG23 THR A 66 8.030 -0.034 -5.080 1.00 0.00 H ATOM 899 HG21 THR A 66 8.618 -1.044 -3.736 1.00 0.00 H ATOM 900 HG22 THR A 66 8.877 -1.564 -5.419 1.00 0.00 H ATOM 901 H THR A 66 4.446 -2.634 -4.546 1.00 0.00 H ATOM 902 N GLU A 67 4.810 0.395 -5.442 1.00 60.20 N ATOM 903 CA GLU A 67 4.480 1.689 -6.029 1.00 51.40 C ATOM 904 C GLU A 67 3.704 2.552 -5.039 1.00 45.30 C ATOM 905 O GLU A 67 4.015 3.728 -4.849 1.00 24.20 O ATOM 906 CB GLU A 67 3.664 1.500 -7.308 1.00 3.52 C ATOM 907 CG GLU A 67 3.912 2.576 -8.352 1.00 5.02 C ATOM 908 CD GLU A 67 3.869 2.033 -9.765 1.00 74.40 C ATOM 909 OE1 GLU A 67 2.951 1.249 -10.077 1.00 34.20 O ATOM 910 OE2 GLU A 67 4.755 2.394 -10.560 1.00 63.40 O ATOM 911 HA GLU A 67 5.412 2.197 -6.274 1.00 0.00 H ATOM 912 HB2 GLU A 67 3.921 0.533 -7.741 1.00 0.00 H ATOM 913 HB3 GLU A 67 2.606 1.510 -7.047 1.00 0.00 H ATOM 914 HG2 GLU A 67 3.147 3.346 -8.250 1.00 0.00 H ATOM 915 HG3 GLU A 67 4.894 3.015 -8.176 1.00 0.00 H ATOM 916 H GLU A 67 4.458 -0.472 -5.896 1.00 0.00 H ATOM 917 N TYR A 68 2.693 1.961 -4.411 1.00 52.50 N ATOM 918 CA TYR A 68 1.872 2.675 -3.441 1.00 33.10 C ATOM 919 C TYR A 68 2.675 3.004 -2.187 1.00 54.10 C ATOM 920 O TYR A 68 2.571 4.103 -1.641 1.00 54.40 O ATOM 921 CB TYR A 68 0.643 1.845 -3.071 1.00 75.10 C ATOM 922 CG TYR A 68 -0.348 1.690 -4.202 1.00 11.20 C ATOM 923 CD1 TYR A 68 -0.708 2.777 -4.989 1.00 3.30 C ATOM 924 CD2 TYR A 68 -0.922 0.456 -4.485 1.00 33.00 C ATOM 925 CE1 TYR A 68 -1.613 2.640 -6.025 1.00 71.40 C ATOM 926 CE2 TYR A 68 -1.828 0.311 -5.518 1.00 52.40 C ATOM 927 CZ TYR A 68 -2.170 1.405 -6.285 1.00 23.10 C ATOM 928 OH TYR A 68 -3.071 1.265 -7.316 1.00 1.22 O ATOM 929 HA TYR A 68 1.545 3.609 -3.897 1.00 0.00 H ATOM 930 HB3 TYR A 68 0.139 2.330 -2.235 1.00 0.00 H ATOM 931 HB2 TYR A 68 0.976 0.853 -2.767 1.00 0.00 H ATOM 932 HD2 TYR A 68 -0.653 -0.411 -3.882 1.00 0.00 H ATOM 933 HE2 TYR A 68 -2.270 -0.663 -5.726 1.00 0.00 H ATOM 934 HE1 TYR A 68 -1.885 3.503 -6.633 1.00 0.00 H ATOM 935 HD1 TYR A 68 -0.270 3.754 -4.786 1.00 0.00 H ATOM 936 HH TYR A 68 -3.202 2.140 -7.759 1.00 0.00 H ATOM 937 H TYR A 68 2.482 0.964 -4.617 1.00 0.00 H ATOM 938 N LEU A 69 3.475 2.045 -1.735 1.00 53.40 N ATOM 939 CA LEU A 69 4.296 2.232 -0.544 1.00 0.15 C ATOM 940 C LEU A 69 5.327 3.335 -0.762 1.00 24.10 C ATOM 941 O LEU A 69 5.619 4.114 0.146 1.00 20.10 O ATOM 942 CB LEU A 69 5.002 0.926 -0.174 1.00 65.50 C ATOM 943 CG LEU A 69 4.152 -0.067 0.619 1.00 2.05 C ATOM 944 CD1 LEU A 69 4.847 -1.417 0.707 1.00 63.10 C ATOM 945 CD2 LEU A 69 3.861 0.475 2.011 1.00 11.30 C ATOM 946 HA LEU A 69 3.640 2.527 0.275 1.00 0.00 H ATOM 947 HB2 LEU A 69 5.318 0.439 -1.097 1.00 0.00 H ATOM 948 HB3 LEU A 69 5.879 1.173 0.424 1.00 0.00 H ATOM 949 HG LEU A 69 3.205 -0.203 0.096 1.00 0.00 H ATOM 950 HD21 LEU A 69 4.800 0.640 2.539 1.00 0.00 H ATOM 951 HD22 LEU A 69 3.320 1.418 1.927 1.00 0.00 H ATOM 952 HD23 LEU A 69 3.255 -0.245 2.561 1.00 0.00 H ATOM 953 HD11 LEU A 69 5.004 -1.810 -0.298 1.00 0.00 H ATOM 954 HD12 LEU A 69 5.809 -1.297 1.206 1.00 0.00 H ATOM 955 HD13 LEU A 69 4.225 -2.108 1.275 1.00 0.00 H ATOM 956 H LEU A 69 3.517 1.138 -2.243 1.00 0.00 H ATOM 957 N ASP A 70 5.874 3.397 -1.972 1.00 14.10 N ATOM 958 CA ASP A 70 6.872 4.405 -2.309 1.00 63.10 C ATOM 959 C ASP A 70 6.301 5.810 -2.148 1.00 24.20 C ATOM 960 O ASP A 70 6.937 6.685 -1.560 1.00 35.20 O ATOM 961 CB ASP A 70 7.365 4.204 -3.743 1.00 32.30 C ATOM 962 CG ASP A 70 8.360 3.066 -3.858 1.00 13.20 C ATOM 963 OD1 ASP A 70 9.265 2.979 -3.001 1.00 10.40 O ATOM 964 OD2 ASP A 70 8.234 2.261 -4.805 1.00 45.20 O ATOM 965 HA ASP A 70 7.712 4.293 -1.624 1.00 0.00 H ATOM 966 HB2 ASP A 70 6.508 3.986 -4.381 1.00 0.00 H ATOM 967 HB3 ASP A 70 7.843 5.123 -4.081 1.00 0.00 H ATOM 968 H ASP A 70 5.583 2.710 -2.696 1.00 0.00 H ATOM 969 N ARG A 71 5.098 6.019 -2.673 1.00 61.40 N ATOM 970 CA ARG A 71 4.442 7.318 -2.587 1.00 2.44 C ATOM 971 C ARG A 71 4.187 7.704 -1.134 1.00 52.30 C ATOM 972 O ARG A 71 4.358 8.861 -0.749 1.00 41.20 O ATOM 973 CB ARG A 71 3.121 7.298 -3.359 1.00 44.10 C ATOM 974 CG ARG A 71 3.267 7.679 -4.823 1.00 14.30 C ATOM 975 CD ARG A 71 2.049 7.260 -5.632 1.00 63.10 C ATOM 976 NE ARG A 71 1.835 8.126 -6.789 1.00 30.20 N ATOM 977 CZ ARG A 71 2.523 8.027 -7.925 1.00 62.00 C ATOM 978 NH1 ARG A 71 3.467 7.103 -8.060 1.00 61.40 N ATOM 979 NH2 ARG A 71 2.261 8.853 -8.922 1.00 62.40 N ATOM 980 HA ARG A 71 5.104 8.061 -3.031 1.00 0.00 H ATOM 981 HB2 ARG A 71 2.704 6.292 -3.304 1.00 0.00 H ATOM 982 HB3 ARG A 71 2.435 8.001 -2.886 1.00 0.00 H ATOM 983 HG2 ARG A 71 3.388 8.760 -4.898 1.00 0.00 H ATOM 984 HG3 ARG A 71 4.150 7.187 -5.231 1.00 0.00 H ATOM 985 HD2 ARG A 71 1.168 7.305 -4.991 1.00 0.00 H ATOM 986 HD3 ARG A 71 2.192 6.237 -5.980 1.00 0.00 H ATOM 987 HE ARG A 71 1.103 8.862 -6.722 1.00 0.00 H ATOM 988 HH12 ARG A 71 4.001 7.031 -8.950 1.00 0.00 H ATOM 989 HH11 ARG A 71 3.673 6.451 -7.276 1.00 0.00 H ATOM 990 HH22 ARG A 71 2.795 8.780 -9.811 1.00 0.00 H ATOM 991 HH21 ARG A 71 1.521 9.576 -8.817 1.00 0.00 H ATOM 992 H ARG A 71 4.613 5.237 -3.157 1.00 0.00 H ATOM 993 N ALA A 72 3.780 6.727 -0.329 1.00 61.10 N ATOM 994 CA ALA A 72 3.503 6.964 1.082 1.00 32.10 C ATOM 995 C ALA A 72 4.742 7.477 1.807 1.00 44.10 C ATOM 996 O ALA A 72 4.679 8.456 2.551 1.00 23.40 O ATOM 997 CB ALA A 72 2.993 5.692 1.740 1.00 65.10 C ATOM 998 HA ALA A 72 2.731 7.731 1.151 1.00 0.00 H ATOM 999 HB1 ALA A 72 2.076 5.371 1.246 1.00 0.00 H ATOM 1000 HB2 ALA A 72 3.748 4.911 1.651 1.00 0.00 H ATOM 1001 HB3 ALA A 72 2.791 5.885 2.793 1.00 0.00 H ATOM 1002 H ALA A 72 3.656 5.770 -0.716 1.00 0.00 H ATOM 1003 N GLU A 73 5.870 6.810 1.583 1.00 24.30 N ATOM 1004 CA GLU A 73 7.126 7.199 2.215 1.00 22.30 C ATOM 1005 C GLU A 73 7.620 8.533 1.667 1.00 5.41 C ATOM 1006 O GLU A 73 8.257 9.311 2.380 1.00 2.20 O ATOM 1007 CB GLU A 73 8.187 6.119 1.994 1.00 30.10 C ATOM 1008 CG GLU A 73 9.218 6.043 3.108 1.00 52.40 C ATOM 1009 CD GLU A 73 10.383 5.134 2.763 1.00 51.10 C ATOM 1010 OE1 GLU A 73 10.136 4.023 2.250 1.00 14.20 O ATOM 1011 OE2 GLU A 73 11.540 5.535 3.006 1.00 0.13 O ATOM 1012 HA GLU A 73 6.947 7.310 3.284 1.00 0.00 H ATOM 1013 HB2 GLU A 73 7.686 5.153 1.921 1.00 0.00 H ATOM 1014 HB3 GLU A 73 8.705 6.330 1.058 1.00 0.00 H ATOM 1015 HG2 GLU A 73 9.601 7.045 3.298 1.00 0.00 H ATOM 1016 HG3 GLU A 73 8.733 5.664 4.008 1.00 0.00 H ATOM 1017 H GLU A 73 5.857 5.991 0.942 1.00 0.00 H ATOM 1018 N LYS A 74 7.325 8.793 0.398 1.00 31.10 N ATOM 1019 CA LYS A 74 7.740 10.035 -0.245 1.00 73.10 C ATOM 1020 C LYS A 74 6.934 11.217 0.284 1.00 41.30 C ATOM 1021 O LYS A 74 7.496 12.250 0.646 1.00 64.00 O ATOM 1022 CB LYS A 74 7.574 9.928 -1.762 1.00 21.00 C ATOM 1023 CG LYS A 74 8.445 10.901 -2.539 1.00 5.14 C ATOM 1024 CD LYS A 74 8.691 10.417 -3.959 1.00 25.30 C ATOM 1025 CE LYS A 74 9.705 11.292 -4.675 1.00 45.40 C ATOM 1026 NZ LYS A 74 9.937 10.839 -6.076 1.00 41.30 N ATOM 1027 HA LYS A 74 8.792 10.202 -0.012 1.00 0.00 H ATOM 1028 HB2 LYS A 74 7.833 8.914 -2.067 1.00 0.00 H ATOM 1029 HB3 LYS A 74 6.531 10.125 -2.010 1.00 0.00 H ATOM 1030 HG2 LYS A 74 7.948 11.870 -2.576 1.00 0.00 H ATOM 1031 HG3 LYS A 74 9.403 11.005 -2.029 1.00 0.00 H ATOM 1032 HD2 LYS A 74 9.066 9.394 -3.925 1.00 0.00 H ATOM 1033 HD3 LYS A 74 7.751 10.440 -4.510 1.00 0.00 H ATOM 1034 HE2 LYS A 74 10.649 11.256 -4.131 1.00 0.00 H ATOM 1035 HE3 LYS A 74 9.336 12.318 -4.692 1.00 0.00 H ATOM 1036 HZ1 LYS A 74 10.295 9.863 -6.069 1.00 0.00 H ATOM 1037 HZ2 LYS A 74 9.042 10.877 -6.604 1.00 0.00 H ATOM 1038 HZ3 LYS A 74 10.635 11.462 -6.529 1.00 0.00 H ATOM 1039 H LYS A 74 6.785 8.094 -0.151 1.00 0.00 H ATOM 1040 N LEU A 75 5.616 11.057 0.326 1.00 72.10 N ATOM 1041 CA LEU A 75 4.733 12.111 0.811 1.00 0.23 C ATOM 1042 C LEU A 75 5.019 12.428 2.276 1.00 43.20 C ATOM 1043 O LEU A 75 5.062 13.593 2.672 1.00 71.50 O ATOM 1044 CB LEU A 75 3.270 11.698 0.643 1.00 63.10 C ATOM 1045 CG LEU A 75 2.814 11.505 -0.805 1.00 60.20 C ATOM 1046 CD1 LEU A 75 1.452 10.831 -0.850 1.00 70.40 C ATOM 1047 CD2 LEU A 75 2.775 12.841 -1.532 1.00 63.40 C ATOM 1048 HA LEU A 75 4.920 13.008 0.220 1.00 0.00 H ATOM 1049 HB2 LEU A 75 3.121 10.757 1.173 1.00 0.00 H ATOM 1050 HB3 LEU A 75 2.647 12.470 1.094 1.00 0.00 H ATOM 1051 HG LEU A 75 3.532 10.859 -1.310 1.00 0.00 H ATOM 1052 HD21 LEU A 75 2.078 13.508 -1.026 1.00 0.00 H ATOM 1053 HD22 LEU A 75 3.771 13.284 -1.529 1.00 0.00 H ATOM 1054 HD23 LEU A 75 2.449 12.684 -2.560 1.00 0.00 H ATOM 1055 HD11 LEU A 75 1.514 9.857 -0.365 1.00 0.00 H ATOM 1056 HD12 LEU A 75 0.723 11.452 -0.329 1.00 0.00 H ATOM 1057 HD13 LEU A 75 1.146 10.703 -1.888 1.00 0.00 H ATOM 1058 H LEU A 75 5.204 10.158 0.005 1.00 0.00 H ATOM 1059 N LYS A 76 5.213 11.385 3.075 1.00 2.34 N ATOM 1060 CA LYS A 76 5.494 11.552 4.496 1.00 15.50 C ATOM 1061 C LYS A 76 6.770 12.359 4.706 1.00 32.20 C ATOM 1062 O LYS A 76 6.865 13.159 5.638 1.00 22.40 O ATOM 1063 CB LYS A 76 5.622 10.188 5.176 1.00 65.10 C ATOM 1064 CG LYS A 76 5.217 10.198 6.641 1.00 23.00 C ATOM 1065 CD LYS A 76 6.425 10.354 7.551 1.00 43.40 C ATOM 1066 CE LYS A 76 6.068 11.097 8.829 1.00 70.30 C ATOM 1067 NZ LYS A 76 7.125 10.956 9.868 1.00 24.30 N ATOM 1068 HA LYS A 76 4.663 12.097 4.944 1.00 0.00 H ATOM 1069 HB2 LYS A 76 4.986 9.478 4.647 1.00 0.00 H ATOM 1070 HB3 LYS A 76 6.661 9.865 5.108 1.00 0.00 H ATOM 1071 HG2 LYS A 76 4.533 11.029 6.814 1.00 0.00 H ATOM 1072 HG3 LYS A 76 4.714 9.260 6.876 1.00 0.00 H ATOM 1073 HD2 LYS A 76 6.804 9.365 7.810 1.00 0.00 H ATOM 1074 HD3 LYS A 76 7.198 10.911 7.021 1.00 0.00 H ATOM 1075 HE2 LYS A 76 5.133 10.696 9.221 1.00 0.00 H ATOM 1076 HE3 LYS A 76 5.940 12.154 8.598 1.00 0.00 H ATOM 1077 HZ1 LYS A 76 7.249 9.950 10.100 1.00 0.00 H ATOM 1078 HZ2 LYS A 76 8.020 11.343 9.505 1.00 0.00 H ATOM 1079 HZ3 LYS A 76 6.842 11.477 10.722 1.00 0.00 H ATOM 1080 H LYS A 76 5.163 10.425 2.677 1.00 0.00 H ATOM 1081 N GLU A 77 7.749 12.147 3.833 1.00 32.30 N ATOM 1082 CA GLU A 77 9.020 12.858 3.920 1.00 34.30 C ATOM 1083 C GLU A 77 8.865 14.297 3.442 1.00 2.21 C ATOM 1084 O GLU A 77 9.197 15.241 4.160 1.00 52.50 O ATOM 1085 CB GLU A 77 10.087 12.143 3.090 1.00 14.20 C ATOM 1086 CG GLU A 77 10.783 11.016 3.835 1.00 54.40 C ATOM 1087 CD GLU A 77 12.142 11.423 4.370 1.00 50.10 C ATOM 1088 OE1 GLU A 77 12.263 12.558 4.878 1.00 52.20 O ATOM 1089 OE2 GLU A 77 13.083 10.607 4.283 1.00 41.20 O ATOM 1090 HA GLU A 77 9.334 12.870 4.964 1.00 0.00 H ATOM 1091 HB2 GLU A 77 9.612 11.727 2.202 1.00 0.00 H ATOM 1092 HB3 GLU A 77 10.838 12.874 2.790 1.00 0.00 H ATOM 1093 HG2 GLU A 77 10.155 10.710 4.672 1.00 0.00 H ATOM 1094 HG3 GLU A 77 10.913 10.175 3.154 1.00 0.00 H ATOM 1095 H GLU A 77 7.606 11.457 3.068 1.00 0.00 H ATOM 1096 N TYR A 78 8.355 14.456 2.226 1.00 60.30 N ATOM 1097 CA TYR A 78 8.150 15.776 1.647 1.00 13.30 C ATOM 1098 C TYR A 78 7.188 16.596 2.507 1.00 13.20 C ATOM 1099 O TYR A 78 7.301 17.820 2.588 1.00 23.00 O ATOM 1100 CB TYR A 78 7.618 15.641 0.212 1.00 74.10 C ATOM 1101 CG TYR A 78 6.677 16.748 -0.215 1.00 12.00 C ATOM 1102 CD1 TYR A 78 5.337 16.724 0.153 1.00 72.50 C ATOM 1103 CD2 TYR A 78 7.127 17.812 -0.986 1.00 25.30 C ATOM 1104 CE1 TYR A 78 4.474 17.730 -0.234 1.00 21.50 C ATOM 1105 CE2 TYR A 78 6.269 18.823 -1.377 1.00 33.00 C ATOM 1106 CZ TYR A 78 4.943 18.777 -0.999 1.00 20.20 C ATOM 1107 OH TYR A 78 4.086 19.781 -1.386 1.00 21.40 O ATOM 1108 HA TYR A 78 9.105 16.300 1.617 1.00 0.00 H ATOM 1109 HB3 TYR A 78 7.087 14.693 0.133 1.00 0.00 H ATOM 1110 HB2 TYR A 78 8.470 15.636 -0.468 1.00 0.00 H ATOM 1111 HD2 TYR A 78 8.174 17.851 -1.288 1.00 0.00 H ATOM 1112 HE2 TYR A 78 6.638 19.652 -1.981 1.00 0.00 H ATOM 1113 HE1 TYR A 78 3.426 17.697 0.064 1.00 0.00 H ATOM 1114 HD1 TYR A 78 4.961 15.898 0.757 1.00 0.00 H ATOM 1115 HH TYR A 78 3.180 19.594 -1.033 1.00 0.00 H ATOM 1116 H TYR A 78 8.095 13.615 1.672 1.00 0.00 H ATOM 1117 N LEU A 79 6.245 15.913 3.148 1.00 52.10 N ATOM 1118 CA LEU A 79 5.266 16.577 4.000 1.00 71.00 C ATOM 1119 C LEU A 79 5.929 17.144 5.251 1.00 3.54 C ATOM 1120 O LEU A 79 5.589 18.236 5.706 1.00 75.30 O ATOM 1121 CB LEU A 79 4.157 15.601 4.395 1.00 30.10 C ATOM 1122 CG LEU A 79 3.066 15.399 3.342 1.00 73.50 C ATOM 1123 CD1 LEU A 79 2.282 14.126 3.623 1.00 11.30 C ATOM 1124 CD2 LEU A 79 2.137 16.603 3.301 1.00 11.00 C ATOM 1125 HA LEU A 79 4.831 17.402 3.436 1.00 0.00 H ATOM 1126 HB2 LEU A 79 4.615 14.633 4.597 1.00 0.00 H ATOM 1127 HB3 LEU A 79 3.685 15.975 5.303 1.00 0.00 H ATOM 1128 HG LEU A 79 3.542 15.299 2.366 1.00 0.00 H ATOM 1129 HD21 LEU A 79 1.669 16.733 4.277 1.00 0.00 H ATOM 1130 HD22 LEU A 79 2.711 17.495 3.051 1.00 0.00 H ATOM 1131 HD23 LEU A 79 1.368 16.441 2.546 1.00 0.00 H ATOM 1132 HD11 LEU A 79 2.959 13.272 3.601 1.00 0.00 H ATOM 1133 HD12 LEU A 79 1.817 14.197 4.606 1.00 0.00 H ATOM 1134 HD13 LEU A 79 1.511 14.000 2.863 1.00 0.00 H ATOM 1135 H LEU A 79 6.205 14.880 3.039 1.00 0.00 H ATOM 1136 N LYS A 80 6.879 16.395 5.803 1.00 1.32 N ATOM 1137 CA LYS A 80 7.590 16.823 7.002 1.00 42.50 C ATOM 1138 C LYS A 80 8.771 17.719 6.643 1.00 30.40 C ATOM 1139 O LYS A 80 9.133 18.619 7.401 1.00 23.20 O ATOM 1140 CB LYS A 80 8.080 15.607 7.791 1.00 44.20 C ATOM 1141 CG LYS A 80 7.075 15.101 8.813 1.00 14.10 C ATOM 1142 CD LYS A 80 7.361 15.657 10.198 1.00 41.40 C ATOM 1143 CE LYS A 80 7.109 14.618 11.278 1.00 20.10 C ATOM 1144 NZ LYS A 80 7.047 15.230 12.635 1.00 31.40 N ATOM 1145 HA LYS A 80 6.898 17.394 7.620 1.00 0.00 H ATOM 1146 HB2 LYS A 80 8.292 14.802 7.088 1.00 0.00 H ATOM 1147 HB3 LYS A 80 8.996 15.881 8.314 1.00 0.00 H ATOM 1148 HG2 LYS A 80 6.074 15.407 8.508 1.00 0.00 H ATOM 1149 HG3 LYS A 80 7.125 14.013 8.851 1.00 0.00 H ATOM 1150 HD2 LYS A 80 8.403 15.972 10.245 1.00 0.00 H ATOM 1151 HD3 LYS A 80 6.715 16.517 10.375 1.00 0.00 H ATOM 1152 HE2 LYS A 80 7.916 13.886 11.258 1.00 0.00 H ATOM 1153 HE3 LYS A 80 6.162 14.119 11.073 1.00 0.00 H ATOM 1154 HZ1 LYS A 80 7.950 15.703 12.842 1.00 0.00 H ATOM 1155 HZ2 LYS A 80 6.275 15.926 12.665 1.00 0.00 H ATOM 1156 HZ3 LYS A 80 6.874 14.487 13.342 1.00 0.00 H ATOM 1157 H LYS A 80 7.121 15.481 5.369 1.00 0.00 H ATOM 1158 N ASN A 81 9.367 17.468 5.482 1.00 54.40 N ATOM 1159 CA ASN A 81 10.507 18.253 5.023 1.00 31.10 C ATOM 1160 C ASN A 81 10.045 19.515 4.302 1.00 44.10 C ATOM 1161 O ASN A 81 10.242 20.628 4.789 1.00 61.10 O ATOM 1162 CB ASN A 81 11.388 17.415 4.094 1.00 53.40 C ATOM 1163 CG ASN A 81 12.862 17.732 4.254 1.00 11.40 C ATOM 1164 OD1 ASN A 81 13.564 17.094 5.038 1.00 3.42 O ATOM 1165 ND2 ASN A 81 13.338 18.724 3.511 1.00 14.50 N ATOM 1166 HA ASN A 81 11.088 18.548 5.897 1.00 0.00 H ATOM 1167 HB2 ASN A 81 11.230 16.360 4.319 1.00 0.00 H ATOM 1168 HB3 ASN A 81 11.097 17.613 3.062 1.00 0.00 H ATOM 1169 HD22 ASN A 81 12.707 19.236 2.861 1.00 0.00 H ATOM 1170 HD21 ASN A 81 14.341 18.989 3.579 1.00 0.00 H ATOM 1171 H ASN A 81 9.012 16.693 4.886 1.00 0.00 H TER 1172 ASN A 81 HETATM 1173 N ASP A 1 8.700 -10.216 -1.881 1.00 0.24 N HETATM 1174 CA ASP A 1 7.754 -10.347 -0.777 1.00 0.08 C HETATM 1175 C ASP A 1 8.395 -9.930 0.544 1.00 0.23 C HETATM 1176 O ASP A 1 7.725 -9.417 1.437 1.00 -0.39 O HETATM 1177 N ASP A 1 9.697 -10.160 0.662 1.00 -0.26 N HETATM 1178 CA ASP A 1 10.434 -9.817 1.874 1.00 0.13 C HETATM 1179 C ASP A 1 10.640 -8.300 1.967 1.00 0.20 C HETATM 1180 O ASP A 1 10.635 -7.730 3.059 1.00 -0.39 O HETATM 1181 N ASP A 1 10.827 -7.663 0.818 1.00 -0.26 N HETATM 1182 CA ASP A 1 11.040 -6.223 0.772 1.00 0.13 C HETATM 1183 C ASP A 1 9.718 -5.472 0.910 1.00 0.20 C HETATM 1184 O ASP A 1 9.599 -4.556 1.720 1.00 -0.39 O HETATM 1185 N ASP A 1 8.730 -5.874 0.119 1.00 -0.26 N HETATM 1186 CA ASP A 1 7.418 -5.240 0.157 1.00 0.13 C HETATM 1187 C ASP A 1 6.773 -5.403 1.529 1.00 0.20 C HETATM 1188 O ASP A 1 6.238 -4.447 2.092 1.00 -0.39 O HETATM 1189 N ASP A 1 6.826 -6.618 2.063 1.00 -0.26 N HETATM 1190 CA ASP A 1 6.246 -6.903 3.370 1.00 0.13 C HETATM 1191 C ASP A 1 6.907 -6.057 4.454 1.00 0.20 C HETATM 1192 O ASP A 1 6.237 -5.509 5.323 1.00 -0.39 O HETATM 1193 N ASP A 1 8.234 -5.973 4.400 1.00 -0.26 N HETATM 1194 CA ASP A 1 8.989 -5.200 5.379 1.00 0.13 C HETATM 1195 C ASP A 1 8.666 -3.717 5.268 1.00 0.20 C HETATM 1196 O ASP A 1 8.691 -2.991 6.262 1.00 -0.39 O HETATM 1197 N ASP A 1 8.361 -3.272 4.054 1.00 -0.26 N HETATM 1198 CA ASP A 1 8.030 -1.872 3.814 1.00 0.13 C HETATM 1199 C ASP A 1 6.803 -1.457 4.620 1.00 0.20 C HETATM 1200 O ASP A 1 6.801 -0.413 5.272 1.00 -0.39 O HETATM 1201 N ASP A 1 5.762 -2.282 4.572 1.00 -0.26 N HETATM 1202 CA ASP A 1 4.530 -1.998 5.299 1.00 0.13 C HETATM 1203 C ASP A 1 4.792 -1.911 6.798 1.00 0.20 C HETATM 1204 O ASP A 1 4.352 -0.971 7.461 1.00 -0.39 O HETATM 1205 N ASP A 1 5.509 -2.896 7.327 1.00 -0.26 N HETATM 1206 CA ASP A 1 5.830 -2.932 8.749 1.00 0.13 C HETATM 1207 C ASP A 1 6.631 -1.699 9.156 1.00 0.20 C HETATM 1208 O ASP A 1 6.518 -1.217 10.284 1.00 -0.39 O HETATM 1209 N ASP A 1 7.441 -1.194 8.231 1.00 -0.26 N HETATM 1210 CA ASP A 1 8.261 -0.019 8.494 1.00 0.13 C HETATM 1211 C ASP A 1 7.408 1.244 8.556 1.00 0.20 C HETATM 1212 O ASP A 1 7.489 2.013 9.513 1.00 -0.39 O HETATM 1213 N ASP A 1 6.591 1.450 7.528 1.00 -0.26 N HETATM 1214 CA ASP A 1 5.722 2.619 7.466 1.00 0.13 C HETATM 1215 C ASP A 1 4.665 2.571 8.565 1.00 0.20 C HETATM 1216 O ASP A 1 4.398 3.574 9.226 1.00 -0.39 O HETATM 1217 N ASP A 1 4.069 1.399 8.756 1.00 -0.27 N HETATM 1218 CA ASP A 1 3.049 1.243 9.775 1.00 0.12 C HETATM 1219 C ASP A 1 3.611 0.715 11.081 1.00 0.20 C HETATM 1220 O ASP A 1 3.576 -0.487 11.340 1.00 -0.39 O HETATM 1221 N ASP A 1 4.131 1.619 11.907 1.00 -0.26 N HETATM 1222 CA ASP A 1 4.703 1.239 13.192 1.00 0.13 C HETATM 1223 C ASP A 1 4.726 2.423 14.154 1.00 0.20 C HETATM 1224 O ASP A 1 5.136 3.524 13.788 1.00 -0.39 O HETATM 1225 N ASP A 1 4.284 2.187 15.385 1.00 -0.27 N HETATM 1226 CA ASP A 1 4.255 3.235 16.400 1.00 0.11 C HETATM 1227 C ASP A 1 4.640 2.679 17.767 1.00 0.06 C HETATM 1228 O ASP A 1 5.407 3.354 18.485 1.00 -0.57 O HETATM 1229 OXT ASP A 1 4.171 1.573 18.108 1.00 -0.57 O HETATM 1230 CB ASP A 1 2.865 3.870 16.467 1.00 0.04 C HETATM 1231 CG ASP A 1 2.388 4.362 15.115 1.00 0.04 C HETATM 1232 OD1 ASP A 1 3.057 5.244 14.535 1.00 -0.57 O HETATM 1233 OD2 ASP A 1 1.347 3.868 14.636 1.00 -0.57 O HETATM 1234 H111 ASP A 1 2.899 4.723 17.161 1.00 0.05 H HETATM 1235 H112 ASP A 1 2.152 3.121 16.842 1.00 0.05 H HETATM 1236 H110 ASP A 1 4.983 4.011 16.121 1.00 0.07 H HETATM 1237 H109 ASP A 1 3.964 1.270 15.621 1.00 0.19 H HETATM 1238 CB ASP A 1 6.133 0.688 13.029 1.00 -0.01 C HETATM 1239 CG1 ASP A 1 7.057 1.751 12.453 1.00 -0.06 C HETATM 1240 H103 ASP A 1 8.070 1.337 12.345 1.00 0.02 H HETATM 1241 H104 ASP A 1 7.085 2.618 13.130 1.00 0.02 H HETATM 1242 H105 ASP A 1 6.684 2.067 11.468 1.00 0.02 H HETATM 1243 CG2 ASP A 1 6.664 0.170 14.359 1.00 -0.06 C HETATM 1244 H106 ASP A 1 5.980 -0.596 14.754 1.00 0.02 H HETATM 1245 H107 ASP A 1 6.735 1.002 15.075 1.00 0.02 H HETATM 1246 H108 ASP A 1 7.660 -0.271 14.209 1.00 0.02 H HETATM 1247 H102 ASP A 1 6.098 -0.154 12.323 1.00 0.03 H HETATM 1248 H101 ASP A 1 4.073 0.449 13.626 1.00 0.08 H HETATM 1249 H100 ASP A 1 4.129 2.583 11.639 1.00 0.19 H HETATM 1250 H98 ASP A 1 2.288 0.539 9.408 1.00 0.08 H HETATM 1251 H99 ASP A 1 2.583 2.222 9.961 1.00 0.08 H HETATM 1252 H97 ASP A 1 4.327 0.616 8.191 1.00 0.19 H HETATM 1253 CB ASP A 1 5.045 2.705 6.096 1.00 -0.01 C HETATM 1254 CG ASP A 1 5.870 3.396 5.009 1.00 -0.04 C HETATM 1255 CD1 ASP A 1 5.546 2.814 3.642 1.00 -0.06 C HETATM 1256 H91 ASP A 1 6.148 3.323 2.875 1.00 0.02 H HETATM 1257 H92 ASP A 1 4.477 2.959 3.425 1.00 0.02 H HETATM 1258 H93 ASP A 1 5.778 1.739 3.637 1.00 0.02 H HETATM 1259 CD2 ASP A 1 5.619 4.897 5.025 1.00 -0.06 C HETATM 1260 H94 ASP A 1 5.859 5.298 6.021 1.00 0.02 H HETATM 1261 H95 ASP A 1 4.562 5.094 4.795 1.00 0.02 H HETATM 1262 H96 ASP A 1 6.255 5.383 4.271 1.00 0.02 H HETATM 1263 H90 ASP A 1 6.936 3.220 5.217 1.00 0.03 H HETATM 1264 H88 ASP A 1 4.104 3.261 6.215 1.00 0.03 H HETATM 1265 H89 ASP A 1 4.826 1.681 5.759 1.00 0.03 H HETATM 1266 H87 ASP A 1 6.338 3.519 7.612 1.00 0.08 H HETATM 1267 H86 ASP A 1 6.572 0.787 6.779 1.00 0.19 H HETATM 1268 CB ASP A 1 9.338 0.122 7.428 1.00 -0.02 C HETATM 1269 H83 ASP A 1 9.949 1.012 7.639 1.00 0.03 H HETATM 1270 H84 ASP A 1 8.865 0.228 6.441 1.00 0.03 H HETATM 1271 H85 ASP A 1 9.979 -0.772 7.434 1.00 0.03 H HETATM 1272 H82 ASP A 1 8.752 -0.152 9.469 1.00 0.08 H HETATM 1273 H81 ASP A 1 7.489 -1.631 7.333 1.00 0.19 H HETATM 1274 CB ASP A 1 6.616 -4.200 9.085 1.00 -0.01 C HETATM 1275 CG ASP A 1 6.386 -4.700 10.502 1.00 -0.04 C HETATM 1276 CD ASP A 1 7.270 -3.971 11.501 1.00 -0.01 C HETATM 1277 CE ASP A 1 8.502 -4.781 11.851 1.00 -0.04 C HETATM 1278 NZ ASP A 1 9.387 -4.993 10.671 1.00 0.22 N HETATM 1279 H78 ASP A 1 10.191 -5.534 10.947 1.00 0.20 H HETATM 1280 H79 ASP A 1 9.689 -4.101 10.313 1.00 0.20 H HETATM 1281 H80 ASP A 1 8.879 -5.488 9.955 1.00 0.20 H HETATM 1282 H76 ASP A 1 8.184 -5.761 12.237 1.00 0.08 H HETATM 1283 H77 ASP A 1 9.069 -4.247 12.628 1.00 0.08 H HETATM 1284 H74 ASP A 1 6.693 -3.784 12.419 1.00 0.03 H HETATM 1285 H75 ASP A 1 7.586 -3.012 11.065 1.00 0.03 H HETATM 1286 H72 ASP A 1 6.613 -5.776 10.543 1.00 0.03 H HETATM 1287 H73 ASP A 1 5.332 -4.537 10.772 1.00 0.03 H HETATM 1288 H70 ASP A 1 7.688 -3.988 8.961 1.00 0.03 H HETATM 1289 H71 ASP A 1 6.315 -4.992 8.383 1.00 0.03 H HETATM 1290 H69 ASP A 1 4.889 -2.941 9.318 1.00 0.08 H HETATM 1291 H68 ASP A 1 5.837 -3.632 6.735 1.00 0.19 H HETATM 1292 CB ASP A 1 3.485 -3.080 5.014 1.00 -0.01 C HETATM 1293 CG ASP A 1 2.697 -2.891 3.714 1.00 -0.04 C HETATM 1294 CD1 ASP A 1 3.193 -3.853 2.643 1.00 -0.06 C HETATM 1295 H62 ASP A 1 2.616 -3.702 1.719 1.00 0.02 H HETATM 1296 H63 ASP A 1 3.063 -4.888 2.991 1.00 0.02 H HETATM 1297 H64 ASP A 1 4.258 -3.664 2.445 1.00 0.02 H HETATM 1298 CD2 ASP A 1 1.207 -3.087 3.958 1.00 -0.06 C HETATM 1299 H65 ASP A 1 0.867 -2.385 4.733 1.00 0.02 H HETATM 1300 H66 ASP A 1 1.023 -4.119 4.292 1.00 0.02 H HETATM 1301 H67 ASP A 1 0.655 -2.899 3.025 1.00 0.02 H HETATM 1302 H61 ASP A 1 2.858 -1.863 3.358 1.00 0.03 H HETATM 1303 H59 ASP A 1 2.769 -3.091 5.849 1.00 0.03 H HETATM 1304 H60 ASP A 1 4.003 -4.049 4.962 1.00 0.03 H HETATM 1305 H58 ASP A 1 4.137 -1.030 4.955 1.00 0.08 H HETATM 1306 H57 ASP A 1 5.825 -3.117 4.025 1.00 0.19 H HETATM 1307 CB ASP A 1 7.781 -1.632 2.324 1.00 0.00 C HETATM 1308 CG ASP A 1 9.032 -1.240 1.553 1.00 0.04 C HETATM 1309 CD ASP A 1 9.131 0.254 1.323 1.00 0.17 C HETATM 1310 OE1 ASP A 1 9.814 0.965 2.060 1.00 -0.40 O HETATM 1311 NE2 ASP A 1 8.446 0.740 0.294 1.00 -0.30 N HETATM 1312 H55 ASP A 1 8.473 1.719 0.093 1.00 0.18 H HETATM 1313 H56 ASP A 1 7.903 0.127 -0.280 1.00 0.18 H HETATM 1314 H53 ASP A 1 9.017 -1.746 0.577 1.00 0.05 H HETATM 1315 H54 ASP A 1 9.914 -1.568 2.123 1.00 0.05 H HETATM 1316 H51 ASP A 1 7.042 -0.824 2.221 1.00 0.03 H HETATM 1317 H52 ASP A 1 7.378 -2.557 1.885 1.00 0.03 H HETATM 1318 H50 ASP A 1 8.882 -1.254 4.132 1.00 0.08 H HETATM 1319 H49 ASP A 1 8.358 -3.913 3.286 1.00 0.19 H HETATM 1320 CB ASP A 1 10.492 -5.422 5.185 1.00 -0.01 C HETATM 1321 CG ASP A 1 11.314 -5.133 6.429 1.00 -0.02 C HETATM 1322 CD ASP A 1 11.156 -6.229 7.467 1.00 0.06 C HETATM 1323 NE ASP A 1 12.229 -6.205 8.460 1.00 -0.27 N HETATM 1324 CZ ASP A 1 13.485 -6.549 8.202 1.00 0.29 C HETATM 1325 NH1 ASP A 1 13.837 -6.962 6.987 1.00 -0.28 N HETATM 1326 H45 ASP A 1 14.814 -7.227 6.796 1.00 0.26 H HETATM 1327 H46 ASP A 1 13.133 -7.017 6.237 1.00 0.26 H HETATM 1328 NH2 ASP A 1 14.399 -6.498 9.162 1.00 -0.28 N HETATM 1329 H47 ASP A 1 14.137 -6.180 10.106 1.00 0.26 H HETATM 1330 H48 ASP A 1 15.370 -6.777 8.963 1.00 0.26 H HETATM 1331 H44 ASP A 1 11.996 -5.903 9.417 1.00 0.26 H HETATM 1332 H42 ASP A 1 11.166 -7.204 6.958 1.00 0.07 H HETATM 1333 H43 ASP A 1 10.193 -6.094 7.982 1.00 0.07 H HETATM 1334 H40 ASP A 1 10.982 -4.179 6.863 1.00 0.03 H HETATM 1335 H41 ASP A 1 12.375 -5.058 6.147 1.00 0.03 H HETATM 1336 H38 ASP A 1 10.840 -4.762 4.377 1.00 0.03 H HETATM 1337 H39 ASP A 1 10.654 -6.471 4.897 1.00 0.03 H HETATM 1338 H37 ASP A 1 8.709 -5.544 6.386 1.00 0.08 H HETATM 1339 H36 ASP A 1 8.725 -6.451 3.671 1.00 0.19 H HETATM 1340 CB ASP A 1 6.391 -8.392 3.700 1.00 -0.00 C HETATM 1341 CG ASP A 1 5.621 -8.815 4.939 1.00 0.00 C HETATM 1342 CD ASP A 1 6.319 -8.417 6.224 1.00 0.04 C HETATM 1343 OE1 ASP A 1 7.503 -8.772 6.391 1.00 -0.57 O HETATM 1344 OE2 ASP A 1 5.682 -7.745 7.064 1.00 -0.57 O HETATM 1345 H34 ASP A 1 5.505 -9.909 4.925 1.00 0.04 H HETATM 1346 H35 ASP A 1 4.629 -8.341 4.916 1.00 0.04 H HETATM 1347 H32 ASP A 1 7.457 -8.611 3.861 1.00 0.03 H HETATM 1348 H33 ASP A 1 6.022 -8.976 2.844 1.00 0.03 H HETATM 1349 H31 ASP A 1 5.175 -6.654 3.338 1.00 0.08 H HETATM 1350 H30 ASP A 1 7.274 -7.355 1.557 1.00 0.19 H HETATM 1351 CB ASP A 1 6.479 -5.824 -0.918 1.00 -0.00 C HETATM 1352 CG1 ASP A 1 7.128 -5.735 -2.299 1.00 -0.05 C HETATM 1353 CD1 ASP A 1 6.266 -6.293 -3.412 1.00 -0.06 C HETATM 1354 H27 ASP A 1 6.796 -6.195 -4.371 1.00 0.02 H HETATM 1355 H28 ASP A 1 5.319 -5.734 -3.458 1.00 0.02 H HETATM 1356 H29 ASP A 1 6.056 -7.355 -3.216 1.00 0.02 H HETATM 1357 H22 ASP A 1 8.073 -6.298 -2.276 1.00 0.03 H HETATM 1358 H23 ASP A 1 7.336 -4.677 -2.518 1.00 0.03 H HETATM 1359 CG2 ASP A 1 5.141 -5.096 -0.910 1.00 -0.06 C HETATM 1360 H24 ASP A 1 4.689 -5.170 0.090 1.00 0.02 H HETATM 1361 H25 ASP A 1 4.470 -5.555 -1.651 1.00 0.02 H HETATM 1362 H26 ASP A 1 5.298 -4.037 -1.163 1.00 0.02 H HETATM 1363 H21 ASP A 1 6.300 -6.884 -0.685 1.00 0.03 H HETATM 1364 H20 ASP A 1 7.551 -4.166 -0.042 1.00 0.08 H HETATM 1365 H19 ASP A 1 8.890 -6.629 -0.517 1.00 0.19 H HETATM 1366 CB ASP A 1 11.728 -5.826 -0.534 1.00 -0.00 C HETATM 1367 CG ASP A 1 13.239 -5.977 -0.495 1.00 0.00 C HETATM 1368 CD ASP A 1 13.675 -7.412 -0.245 1.00 0.04 C HETATM 1369 OE1 ASP A 1 13.625 -8.224 -1.194 1.00 -0.57 O HETATM 1370 OE2 ASP A 1 14.063 -7.719 0.899 1.00 -0.57 O HETATM 1371 H17 ASP A 1 13.636 -5.342 0.311 1.00 0.04 H HETATM 1372 H18 ASP A 1 13.652 -5.646 -1.460 1.00 0.04 H HETATM 1373 H15 ASP A 1 11.489 -4.774 -0.747 1.00 0.03 H HETATM 1374 H16 ASP A 1 11.336 -6.462 -1.341 1.00 0.03 H HETATM 1375 H14 ASP A 1 11.692 -5.941 1.612 1.00 0.08 H HETATM 1376 H13 ASP A 1 10.822 -8.184 -0.036 1.00 0.19 H HETATM 1377 CB ASP A 1 11.781 -10.528 1.907 1.00 -0.00 C HETATM 1378 CG ASP A 1 12.568 -10.417 0.611 1.00 0.00 C HETATM 1379 CD ASP A 1 14.067 -10.469 0.830 1.00 0.04 C HETATM 1380 OE1 ASP A 1 14.518 -10.091 1.931 1.00 -0.57 O HETATM 1381 OE2 ASP A 1 14.785 -10.880 -0.101 1.00 -0.57 O HETATM 1382 H11 ASP A 1 12.316 -9.462 0.127 1.00 0.04 H HETATM 1383 H12 ASP A 1 12.280 -11.249 -0.048 1.00 0.04 H HETATM 1384 H9 ASP A 1 11.605 -11.594 2.115 1.00 0.03 H HETATM 1385 H10 ASP A 1 12.384 -10.091 2.717 1.00 0.03 H HETATM 1386 H8 ASP A 1 9.845 -10.144 2.743 1.00 0.08 H HETATM 1387 H7 ASP A 1 10.187 -10.580 -0.102 1.00 0.19 H HETATM 1388 CB ASP A 1 7.249 -11.786 -0.682 1.00 0.06 C HETATM 1389 CG ASP A 1 8.377 -12.799 -0.728 1.00 0.04 C HETATM 1390 OD1 ASP A 1 8.888 -13.075 -1.836 1.00 -0.57 O HETATM 1391 OD2 ASP A 1 8.753 -13.322 0.343 1.00 -0.57 O HETATM 1392 H5 ASP A 1 6.568 -11.978 -1.524 1.00 0.05 H HETATM 1393 H6 ASP A 1 6.704 -11.907 0.266 1.00 0.05 H HETATM 1394 H4 ASP A 1 6.897 -9.686 -0.973 1.00 0.11 H HETATM 1395 H1 ASP A 1 8.254 -10.497 -2.740 1.00 0.20 H HETATM 1396 H2 ASP A 1 9.500 -10.805 -1.710 1.00 0.20 H HETATM 1397 H3 ASP A 1 8.999 -9.256 -1.955 1.00 0.20 H CONECT 1 2 14 15 16 CONECT 14 1 CONECT 15 1 CONECT 16 1 CONECT 1173 1174 1395 1396 1397 CONECT 1174 1173 1175 1388 1394 CONECT 1175 1174 1176 1177 CONECT 1176 1175 CONECT 1177 1175 1178 1387 CONECT 1178 1177 1179 1377 1386 CONECT 1179 1178 1180 1181 CONECT 1180 1179 CONECT 1181 1179 1182 1376 CONECT 1182 1181 1183 1366 1375 CONECT 1183 1182 1184 1185 CONECT 1184 1183 CONECT 1185 1183 1186 1365 CONECT 1186 1185 1187 1351 1364 CONECT 1187 1186 1188 1189 CONECT 1188 1187 CONECT 1189 1187 1190 1350 CONECT 1190 1189 1191 1340 1349 CONECT 1191 1190 1192 1193 CONECT 1192 1191 CONECT 1193 1191 1194 1339 CONECT 1194 1193 1195 1320 1338 CONECT 1195 1194 1196 1197 CONECT 1196 1195 CONECT 1197 1195 1198 1319 CONECT 1198 1197 1199 1307 1318 CONECT 1199 1198 1200 1201 CONECT 1200 1199 CONECT 1201 1199 1202 1306 CONECT 1202 1201 1203 1292 1305 CONECT 1203 1202 1204 1205 CONECT 1204 1203 CONECT 1205 1203 1206 1291 CONECT 1206 1205 1207 1274 1290 CONECT 1207 1206 1208 1209 CONECT 1208 1207 CONECT 1209 1207 1210 1273 CONECT 1210 1209 1211 1268 1272 CONECT 1211 1210 1212 1213 CONECT 1212 1211 CONECT 1213 1211 1214 1267 CONECT 1214 1213 1215 1253 1266 CONECT 1215 1214 1216 1217 CONECT 1216 1215 CONECT 1217 1215 1218 1252 CONECT 1218 1217 1219 1250 1251 CONECT 1219 1218 1220 1221 CONECT 1220 1219 CONECT 1221 1219 1222 1249 CONECT 1222 1221 1223 1238 1248 CONECT 1223 1222 1224 1225 CONECT 1224 1223 CONECT 1225 1223 1226 1237 CONECT 1226 1225 1227 1230 1236 CONECT 1227 1226 1228 1229 CONECT 1228 1227 CONECT 1229 1227 CONECT 1230 1226 1231 1234 1235 CONECT 1231 1230 1232 1233 CONECT 1232 1231 CONECT 1233 1231 CONECT 1234 1230 CONECT 1235 1230 CONECT 1236 1226 CONECT 1237 1225 CONECT 1238 1222 1239 1243 1247 CONECT 1239 1238 1240 1241 1242 CONECT 1240 1239 CONECT 1241 1239 CONECT 1242 1239 CONECT 1243 1238 1244 1245 1246 CONECT 1244 1243 CONECT 1245 1243 CONECT 1246 1243 CONECT 1247 1238 CONECT 1248 1222 CONECT 1249 1221 CONECT 1250 1218 CONECT 1251 1218 CONECT 1252 1217 CONECT 1253 1214 1254 1264 1265 CONECT 1254 1253 1255 1259 1263 CONECT 1255 1254 1256 1257 1258 CONECT 1256 1255 CONECT 1257 1255 CONECT 1258 1255 CONECT 1259 1254 1260 1261 1262 CONECT 1260 1259 CONECT 1261 1259 CONECT 1262 1259 CONECT 1263 1254 CONECT 1264 1253 CONECT 1265 1253 CONECT 1266 1214 CONECT 1267 1213 CONECT 1268 1210 1269 1270 1271 CONECT 1269 1268 CONECT 1270 1268 CONECT 1271 1268 CONECT 1272 1210 CONECT 1273 1209 CONECT 1274 1206 1275 1288 1289 CONECT 1275 1274 1276 1286 1287 CONECT 1276 1275 1277 1284 1285 CONECT 1277 1276 1278 1282 1283 CONECT 1278 1277 1279 1280 1281 CONECT 1279 1278 CONECT 1280 1278 CONECT 1281 1278 CONECT 1282 1277 CONECT 1283 1277 CONECT 1284 1276 CONECT 1285 1276 CONECT 1286 1275 CONECT 1287 1275 CONECT 1288 1274 CONECT 1289 1274 CONECT 1290 1206 CONECT 1291 1205 CONECT 1292 1202 1293 1303 1304 CONECT 1293 1292 1294 1298 1302 CONECT 1294 1293 1295 1296 1297 CONECT 1295 1294 CONECT 1296 1294 CONECT 1297 1294 CONECT 1298 1293 1299 1300 1301 CONECT 1299 1298 CONECT 1300 1298 CONECT 1301 1298 CONECT 1302 1293 CONECT 1303 1292 CONECT 1304 1292 CONECT 1305 1202 CONECT 1306 1201 CONECT 1307 1198 1308 1316 1317 CONECT 1308 1307 1309 1314 1315 CONECT 1309 1308 1310 1311 CONECT 1310 1309 CONECT 1311 1309 1312 1313 CONECT 1312 1311 CONECT 1313 1311 CONECT 1314 1308 CONECT 1315 1308 CONECT 1316 1307 CONECT 1317 1307 CONECT 1318 1198 CONECT 1319 1197 CONECT 1320 1194 1321 1336 1337 CONECT 1321 1320 1322 1334 1335 CONECT 1322 1321 1323 1332 1333 CONECT 1323 1322 1324 1331 CONECT 1324 1323 1325 1328 CONECT 1325 1324 1326 1327 CONECT 1326 1325 CONECT 1327 1325 CONECT 1328 1324 1329 1330 CONECT 1329 1328 CONECT 1330 1328 CONECT 1331 1323 CONECT 1332 1322 CONECT 1333 1322 CONECT 1334 1321 CONECT 1335 1321 CONECT 1336 1320 CONECT 1337 1320 CONECT 1338 1194 CONECT 1339 1193 CONECT 1340 1190 1341 1347 1348 CONECT 1341 1340 1342 1345 1346 CONECT 1342 1341 1343 1344 CONECT 1343 1342 CONECT 1344 1342 CONECT 1345 1341 CONECT 1346 1341 CONECT 1347 1340 CONECT 1348 1340 CONECT 1349 1190 CONECT 1350 1189 CONECT 1351 1186 1352 1359 1363 CONECT 1352 1351 1353 1357 1358 CONECT 1353 1352 1354 1355 1356 CONECT 1354 1353 CONECT 1355 1353 CONECT 1356 1353 CONECT 1357 1352 CONECT 1358 1352 CONECT 1359 1351 1360 1361 1362 CONECT 1360 1359 CONECT 1361 1359 CONECT 1362 1359 CONECT 1363 1351 CONECT 1364 1186 CONECT 1365 1185 CONECT 1366 1182 1367 1373 1374 CONECT 1367 1366 1368 1371 1372 CONECT 1368 1367 1369 1370 CONECT 1369 1368 CONECT 1370 1368 CONECT 1371 1367 CONECT 1372 1367 CONECT 1373 1366 CONECT 1374 1366 CONECT 1375 1182 CONECT 1376 1181 CONECT 1377 1178 1378 1384 1385 CONECT 1378 1377 1379 1382 1383 CONECT 1379 1378 1380 1381 CONECT 1380 1379 CONECT 1381 1379 CONECT 1382 1378 CONECT 1383 1378 CONECT 1384 1377 CONECT 1385 1377 CONECT 1386 1178 CONECT 1387 1177 CONECT 1388 1174 1389 1392 1393 CONECT 1389 1388 1390 1391 CONECT 1390 1389 CONECT 1391 1389 CONECT 1392 1388 CONECT 1393 1388 CONECT 1394 1174 CONECT 1395 1173 CONECT 1396 1173 CONECT 1397 1173 MASTER 0 0 0 0 0 0 0 0 1396 1 229 6 END
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Entry Information
PDB ID
2jqk
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Vacuolar protein sorting-associating protein 4B
Ligand Name
19-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=402uM
Release Year
2007
Protein/NA Sequence
Check fasta file
Primary Reference
(2007) Nature Vol. 449: pp. 740-744
Ligand Properties
Formula
C
6
8
H
1
1
8
N
1
9
O
2
6
Molecular Weight
1617.780
Exact Mass
1616.850
No. of atoms
231
No. of bonds
230
Polar Surface Area
766.48
LOGP Value
0.29 (
Computed with XLOGP3
)
-3.03 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 16
No. of Hydrogen Bond Acceptors: 26
No. of Rotatable Bonds: 65
No. of Nitrogen and Oxygen Atoms: 45
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC[NH+]=C(N)N)CCC(=O)N)CC(C)C
InChI String
InChI=1S/C68H115N19O26/c1-10-34(8)54(87-63(108)42(19-23-50(94)95)81-60(105)40(17-21-48(90)91)77-56(101)36(70)28-51(96)97)66(111)82-41(18-22-49(92)93)61(106)78-38(15-13-25-74-68(72)73)59(104)80-39(16-20-46(71)88)62(107)84-44(27-32(4)5)64(109)79-37(14-11-12-24-69)58(103)76-35(9)55(100)83-43(26-31(2)3)57(102)75-30-47(89)86-53(33(6)7)65(110)85-45(67(112)113)29-52(98)99/h31-45,53-54H,10-30,69-70H2,1-9H3,(H2,71,88)(H,75,102)(H,76,103)(H,77,101)(H,78,106)(H,79,109)(H,80,104)(H,81,105)(H,82,111)(H,83,100)(H,84,107)(H,85,110)(H,86,89)(H,87,108)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,112,113)(H4,72,73,74)/p+3/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,53-,54-/m0/s1
Links to External Databases
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PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O75351
Q9UQN3
Entrez Gene ID
NCBI Entrez Gene ID:
9525
25978
ASD
Information of known allosteric effects of PDB entries
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