Browse entries in the PDBbind-CN Database
HEADER 2LTW_COMPLEX COMPND 2LTW_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 36 ASP VAL PRO LEU PRO ALA GLY TRP GLU MET ALA LYS THR SEQRES 2 A 36 SER SER GLY GLN ARG TYR PHE LEU ASN HIS ILE ASP GLN SEQRES 3 A 36 THR THR THR TRP GLN ASP PRO ARG LYS ALA HET GLY A 37 212 ATOM 1 N ASP A 170 11.249 7.821 6.255 1.00 15.00 N ATOM 2 CA ASP A 170 11.110 7.750 4.781 1.00 15.00 C ATOM 3 C ASP A 170 11.748 6.481 4.224 1.00 15.00 C ATOM 4 O ASP A 170 11.398 6.031 3.135 1.00 15.00 O ATOM 5 CB ASP A 170 11.736 8.981 4.122 1.00 15.00 C ATOM 6 CG ASP A 170 11.093 10.268 4.588 1.00 15.00 C ATOM 7 OD1 ASP A 170 11.285 10.635 5.765 1.00 15.00 O ATOM 8 OD2 ASP A 170 10.396 10.915 3.784 1.00 15.00 O ATOM 9 HA ASP A 170 10.045 7.726 4.551 1.00 0.00 H ATOM 10 HB2 ASP A 170 12.797 9.010 4.368 1.00 0.00 H ATOM 11 HB3 ASP A 170 11.617 8.900 3.042 1.00 0.00 H ATOM 12 HN3 ASP A 170 12.258 7.819 6.507 1.00 0.00 H ATOM 13 HN2 ASP A 170 10.781 6.998 6.686 1.00 0.00 H ATOM 14 HN1 ASP A 170 10.805 8.695 6.602 1.00 0.00 H ATOM 15 N VAL A 171 12.721 5.928 4.940 1.00 15.00 N ATOM 16 CA VAL A 171 13.330 4.663 4.533 1.00 15.00 C ATOM 17 C VAL A 171 12.474 3.449 4.930 1.00 15.00 C ATOM 18 O VAL A 171 12.188 2.603 4.084 1.00 15.00 O ATOM 19 CB VAL A 171 14.757 4.511 5.103 1.00 15.00 C ATOM 20 CG1 VAL A 171 15.339 3.144 4.769 1.00 15.00 C ATOM 21 CG2 VAL A 171 15.656 5.611 4.568 1.00 15.00 C ATOM 22 HA VAL A 171 13.389 4.690 3.445 1.00 0.00 H ATOM 23 HB VAL A 171 14.699 4.597 6.188 1.00 0.00 H ATOM 24 HG11 VAL A 171 14.707 2.367 5.199 1.00 0.00 H ATOM 25 HG12 VAL A 171 15.381 3.023 3.687 1.00 0.00 H ATOM 26 HG13 VAL A 171 16.344 3.067 5.184 1.00 0.00 H ATOM 27 HG21 VAL A 171 15.697 5.548 3.481 1.00 0.00 H ATOM 28 HG22 VAL A 171 15.255 6.581 4.862 1.00 0.00 H ATOM 29 HG23 VAL A 171 16.659 5.491 4.978 1.00 0.00 H ATOM 30 H VAL A 171 13.054 6.402 5.803 1.00 0.00 H ATOM 31 N PRO A 172 12.032 3.340 6.208 1.00 15.00 N ATOM 32 CA PRO A 172 11.180 2.222 6.640 1.00 15.00 C ATOM 33 C PRO A 172 9.824 2.238 5.948 1.00 15.00 C ATOM 34 O PRO A 172 9.166 1.208 5.807 1.00 15.00 O ATOM 35 CB PRO A 172 11.017 2.434 8.147 1.00 15.00 C ATOM 36 CG PRO A 172 11.323 3.875 8.368 1.00 15.00 C ATOM 37 CD PRO A 172 12.343 4.245 7.330 1.00 15.00 C ATOM 38 HA PRO A 172 11.623 1.258 6.389 1.00 0.00 H ATOM 39 HD3 PRO A 172 12.236 5.288 7.032 1.00 0.00 H ATOM 40 HD2 PRO A 172 13.355 4.076 7.699 1.00 0.00 H ATOM 41 HG3 PRO A 172 11.728 4.028 9.369 1.00 0.00 H ATOM 42 HG2 PRO A 172 10.422 4.477 8.246 1.00 0.00 H ATOM 43 HB2 PRO A 172 9.998 2.206 8.458 1.00 0.00 H ATOM 44 HB3 PRO A 172 11.714 1.805 8.701 1.00 0.00 H ATOM 45 N LEU A 173 9.410 3.428 5.550 1.00 15.00 N ATOM 46 CA LEU A 173 8.178 3.618 4.808 1.00 15.00 C ATOM 47 C LEU A 173 8.426 4.617 3.687 1.00 15.00 C ATOM 48 O LEU A 173 8.632 5.804 3.952 1.00 15.00 O ATOM 49 CB LEU A 173 7.058 4.132 5.724 1.00 15.00 C ATOM 50 CG LEU A 173 6.639 3.198 6.868 1.00 15.00 C ATOM 51 CD1 LEU A 173 5.624 3.890 7.762 1.00 15.00 C ATOM 52 CD2 LEU A 173 6.057 1.899 6.325 1.00 15.00 C ATOM 53 HA LEU A 173 7.863 2.660 4.394 1.00 0.00 H ATOM 54 HB2 LEU A 173 7.393 5.071 6.166 1.00 0.00 H ATOM 55 HB3 LEU A 173 6.180 4.316 5.105 1.00 0.00 H ATOM 56 HG LEU A 173 7.526 2.957 7.454 1.00 0.00 H ATOM 57 HD21 LEU A 173 5.181 2.122 5.715 1.00 0.00 H ATOM 58 HD22 LEU A 173 6.806 1.393 5.716 1.00 0.00 H ATOM 59 HD23 LEU A 173 5.769 1.256 7.157 1.00 0.00 H ATOM 60 HD11 LEU A 173 6.067 4.793 8.181 1.00 0.00 H ATOM 61 HD12 LEU A 173 4.745 4.154 7.175 1.00 0.00 H ATOM 62 HD13 LEU A 173 5.335 3.217 8.569 1.00 0.00 H ATOM 63 H LEU A 173 9.990 4.261 5.778 1.00 0.00 H ATOM 64 N PRO A 174 8.483 4.133 2.435 1.00 15.00 N ATOM 65 CA PRO A 174 8.716 4.981 1.258 1.00 15.00 C ATOM 66 C PRO A 174 7.779 6.186 1.205 1.00 15.00 C ATOM 67 O PRO A 174 6.621 6.113 1.625 1.00 15.00 O ATOM 68 CB PRO A 174 8.457 4.032 0.085 1.00 15.00 C ATOM 69 CG PRO A 174 8.748 2.679 0.622 1.00 15.00 C ATOM 70 CD PRO A 174 8.343 2.713 2.068 1.00 15.00 C ATOM 71 HA PRO A 174 9.716 5.415 1.258 1.00 0.00 H ATOM 72 HD3 PRO A 174 7.313 2.379 2.192 1.00 0.00 H ATOM 73 HD2 PRO A 174 9.001 2.088 2.671 1.00 0.00 H ATOM 74 HG3 PRO A 174 9.811 2.455 0.531 1.00 0.00 H ATOM 75 HG2 PRO A 174 8.172 1.926 0.084 1.00 0.00 H ATOM 76 HB2 PRO A 174 7.420 4.101 -0.243 1.00 0.00 H ATOM 77 HB3 PRO A 174 9.117 4.264 -0.751 1.00 0.00 H ATOM 78 N ALA A 175 8.280 7.282 0.653 1.00 15.00 N ATOM 79 CA ALA A 175 7.537 8.531 0.621 1.00 15.00 C ATOM 80 C ALA A 175 6.691 8.618 -0.642 1.00 15.00 C ATOM 81 O ALA A 175 7.169 8.353 -1.747 1.00 15.00 O ATOM 82 CB ALA A 175 8.489 9.716 0.709 1.00 15.00 C ATOM 83 HA ALA A 175 6.870 8.558 1.482 1.00 0.00 H ATOM 84 HB1 ALA A 175 9.051 9.660 1.641 1.00 0.00 H ATOM 85 HB2 ALA A 175 9.178 9.690 -0.135 1.00 0.00 H ATOM 86 HB3 ALA A 175 7.916 10.643 0.684 1.00 0.00 H ATOM 87 H ALA A 175 9.230 7.247 0.231 1.00 0.00 H ATOM 88 N GLY A 176 5.431 8.991 -0.462 1.00 15.00 N ATOM 89 CA GLY A 176 4.488 9.007 -1.564 1.00 15.00 C ATOM 90 C GLY A 176 3.776 7.678 -1.688 1.00 15.00 C ATOM 91 O GLY A 176 3.120 7.390 -2.694 1.00 15.00 O ATOM 92 HA3 GLY A 176 5.025 9.212 -2.490 1.00 0.00 H ATOM 93 HA2 GLY A 176 3.751 9.792 -1.392 1.00 0.00 H ATOM 94 H GLY A 176 5.113 9.277 0.486 1.00 0.00 H ATOM 95 N TRP A 177 3.895 6.879 -0.640 1.00 15.00 N ATOM 96 CA TRP A 177 3.281 5.564 -0.591 1.00 15.00 C ATOM 97 C TRP A 177 2.298 5.485 0.570 1.00 15.00 C ATOM 98 O TRP A 177 2.532 6.058 1.639 1.00 15.00 O ATOM 99 CB TRP A 177 4.352 4.477 -0.431 1.00 15.00 C ATOM 100 CG TRP A 177 5.209 4.259 -1.642 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.232 5.047 -2.077 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.134 3.159 -2.557 1.00 15.00 C ATOM 103 NE1 TRP A 177 6.792 4.515 -3.212 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.135 3.357 -3.527 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.316 2.031 -2.655 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.342 2.468 -4.575 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.523 1.148 -3.697 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.530 1.372 -4.644 1.00 15.00 C ATOM 109 HA TRP A 177 2.747 5.401 -1.527 1.00 0.00 H ATOM 110 HB2 TRP A 177 5.001 4.759 0.398 1.00 0.00 H ATOM 111 HB3 TRP A 177 3.851 3.538 -0.196 1.00 0.00 H ATOM 112 HE1 TRP A 177 7.585 4.925 -3.745 1.00 0.00 H ATOM 113 HD1 TRP A 177 6.559 5.968 -1.593 1.00 0.00 H ATOM 114 HZ2 TRP A 177 7.124 2.639 -5.315 1.00 0.00 H ATOM 115 HH2 TRP A 177 5.669 0.656 -5.454 1.00 0.00 H ATOM 116 HZ3 TRP A 177 3.893 0.263 -3.783 1.00 0.00 H ATOM 117 HE3 TRP A 177 3.529 1.851 -1.923 1.00 0.00 H ATOM 118 H TRP A 177 4.448 7.205 0.178 1.00 0.00 H ATOM 119 N GLU A 178 1.206 4.772 0.361 1.00 15.00 N ATOM 120 CA GLU A 178 0.226 4.554 1.408 1.00 15.00 C ATOM 121 C GLU A 178 0.586 3.293 2.176 1.00 15.00 C ATOM 122 O GLU A 178 0.524 2.189 1.630 1.00 15.00 O ATOM 123 CB GLU A 178 -1.177 4.429 0.815 1.00 15.00 C ATOM 124 CG GLU A 178 -2.279 4.432 1.857 1.00 15.00 C ATOM 125 CD GLU A 178 -2.341 5.740 2.614 1.00 15.00 C ATOM 126 OE1 GLU A 178 -2.972 6.691 2.107 1.00 15.00 O ATOM 127 OE2 GLU A 178 -1.740 5.828 3.707 1.00 15.00 O ATOM 128 HA GLU A 178 0.232 5.408 2.086 1.00 0.00 H ATOM 129 HB2 GLU A 178 -1.341 5.267 0.137 1.00 0.00 H ATOM 130 HB3 GLU A 178 -1.233 3.495 0.256 1.00 0.00 H ATOM 131 HG2 GLU A 178 -3.235 4.268 1.359 1.00 0.00 H ATOM 132 HG3 GLU A 178 -2.096 3.624 2.565 1.00 0.00 H ATOM 133 H GLU A 178 1.045 4.356 -0.578 1.00 0.00 H ATOM 134 N MET A 179 0.976 3.459 3.428 1.00 15.00 N ATOM 135 CA MET A 179 1.474 2.346 4.222 1.00 15.00 C ATOM 136 C MET A 179 0.406 1.881 5.201 1.00 15.00 C ATOM 137 O MET A 179 0.105 2.582 6.173 1.00 15.00 O ATOM 138 CB MET A 179 2.738 2.754 4.996 1.00 15.00 C ATOM 139 CG MET A 179 3.619 3.762 4.266 1.00 15.00 C ATOM 140 SD MET A 179 4.141 3.203 2.633 1.00 15.00 S ATOM 141 CE MET A 179 5.247 1.867 3.057 1.00 15.00 C ATOM 142 HA MET A 179 1.724 1.529 3.545 1.00 0.00 H ATOM 143 HB2 MET A 179 2.431 3.192 5.946 1.00 0.00 H ATOM 144 HB3 MET A 179 3.328 1.857 5.185 1.00 0.00 H ATOM 145 HG2 MET A 179 4.508 3.946 4.869 1.00 0.00 H ATOM 146 HG3 MET A 179 3.060 4.691 4.152 1.00 0.00 H ATOM 147 HE1 MET A 179 6.065 2.253 3.664 1.00 0.00 H ATOM 148 HE2 MET A 179 4.701 1.110 3.620 1.00 0.00 H ATOM 149 HE3 MET A 179 5.647 1.425 2.145 1.00 0.00 H ATOM 150 H MET A 179 0.926 4.406 3.855 1.00 0.00 H ATOM 151 N ALA A 180 -0.189 0.724 4.939 1.00 15.00 N ATOM 152 CA ALA A 180 -1.199 0.186 5.840 1.00 15.00 C ATOM 153 C ALA A 180 -1.182 -1.337 5.842 1.00 15.00 C ATOM 154 O ALA A 180 -1.096 -1.977 4.792 1.00 15.00 O ATOM 155 CB ALA A 180 -2.577 0.714 5.473 1.00 15.00 C ATOM 156 HA ALA A 180 -0.962 0.519 6.850 1.00 0.00 H ATOM 157 HB1 ALA A 180 -2.579 1.801 5.547 1.00 0.00 H ATOM 158 HB2 ALA A 180 -2.818 0.417 4.452 1.00 0.00 H ATOM 159 HB3 ALA A 180 -3.317 0.300 6.158 1.00 0.00 H ATOM 160 H ALA A 180 0.069 0.196 4.081 1.00 0.00 H ATOM 161 N LYS A 181 -1.249 -1.905 7.033 1.00 15.00 N ATOM 162 CA LYS A 181 -1.193 -3.347 7.206 1.00 15.00 C ATOM 163 C LYS A 181 -2.419 -3.828 7.973 1.00 15.00 C ATOM 164 O LYS A 181 -2.710 -3.329 9.060 1.00 15.00 O ATOM 165 CB LYS A 181 0.086 -3.716 7.966 1.00 15.00 C ATOM 166 CG LYS A 181 1.358 -3.251 7.275 1.00 15.00 C ATOM 167 CD LYS A 181 2.544 -3.255 8.224 1.00 15.00 C ATOM 168 CE LYS A 181 3.821 -2.815 7.525 1.00 15.00 C ATOM 169 NZ LYS A 181 4.947 -2.647 8.482 1.00 15.00 N ATOM 170 HA LYS A 181 -1.183 -3.831 6.229 1.00 0.00 H ATOM 171 HB2 LYS A 181 0.044 -3.260 8.955 1.00 0.00 H ATOM 172 HB3 LYS A 181 0.126 -4.800 8.069 1.00 0.00 H ATOM 173 HG2 LYS A 181 1.571 -3.918 6.440 1.00 0.00 H ATOM 174 HG3 LYS A 181 1.208 -2.238 6.901 1.00 0.00 H ATOM 175 HD2 LYS A 181 2.339 -2.573 9.050 1.00 0.00 H ATOM 176 HD3 LYS A 181 2.683 -4.264 8.613 1.00 0.00 H ATOM 177 HE2 LYS A 181 3.639 -1.864 7.024 1.00 0.00 H ATOM 178 HE3 LYS A 181 4.096 -3.567 6.786 1.00 0.00 H ATOM 179 HZ1 LYS A 181 4.696 -1.925 9.188 1.00 0.00 H ATOM 180 HZ2 LYS A 181 5.132 -3.552 8.960 1.00 0.00 H ATOM 181 HZ3 LYS A 181 5.798 -2.347 7.965 1.00 0.00 H ATOM 182 H LYS A 181 -1.345 -1.301 7.874 1.00 0.00 H ATOM 183 N THR A 182 -3.138 -4.789 7.413 1.00 15.00 N ATOM 184 CA THR A 182 -4.334 -5.307 8.059 1.00 15.00 C ATOM 185 C THR A 182 -3.979 -6.477 8.969 1.00 15.00 C ATOM 186 O THR A 182 -3.060 -7.253 8.667 1.00 15.00 O ATOM 187 CB THR A 182 -5.385 -5.780 7.032 1.00 15.00 C ATOM 188 OG1 THR A 182 -4.918 -6.953 6.356 1.00 15.00 O ATOM 189 CG2 THR A 182 -5.678 -4.696 6.003 1.00 15.00 C ATOM 190 HA THR A 182 -4.760 -4.490 8.642 1.00 0.00 H ATOM 191 HB THR A 182 -6.303 -6.004 7.576 1.00 0.00 H ATOM 192 HG1 THR A 182 -4.761 -7.673 7.017 1.00 0.00 H ATOM 193 HG23 THR A 182 -6.034 -3.800 6.512 1.00 0.00 H ATOM 194 HG21 THR A 182 -4.767 -4.464 5.452 1.00 0.00 H ATOM 195 HG22 THR A 182 -6.442 -5.050 5.311 1.00 0.00 H ATOM 196 H THR A 182 -2.842 -5.180 6.496 1.00 0.00 H ATOM 197 N SER A 183 -4.711 -6.605 10.074 1.00 15.00 N ATOM 198 CA SER A 183 -4.530 -7.715 11.000 1.00 15.00 C ATOM 199 C SER A 183 -4.928 -9.036 10.345 1.00 15.00 C ATOM 200 O SER A 183 -4.616 -10.117 10.847 1.00 15.00 O ATOM 201 CB SER A 183 -5.349 -7.480 12.272 1.00 15.00 C ATOM 202 OG SER A 183 -6.718 -7.252 11.967 1.00 15.00 O ATOM 203 HA SER A 183 -3.475 -7.773 11.268 1.00 0.00 H ATOM 204 HB2 SER A 183 -4.952 -6.611 12.796 1.00 0.00 H ATOM 205 HB3 SER A 183 -5.269 -8.357 12.914 1.00 0.00 H ATOM 206 HG SER A 183 -7.222 -7.104 12.806 1.00 0.00 H ATOM 207 H SER A 183 -5.436 -5.889 10.283 1.00 0.00 H ATOM 208 N SER A 184 -5.633 -8.931 9.226 1.00 15.00 N ATOM 209 CA SER A 184 -5.964 -10.082 8.396 1.00 15.00 C ATOM 210 C SER A 184 -4.701 -10.686 7.784 1.00 15.00 C ATOM 211 O SER A 184 -4.719 -11.799 7.258 1.00 15.00 O ATOM 212 CB SER A 184 -6.938 -9.671 7.295 1.00 15.00 C ATOM 213 OG SER A 184 -8.063 -9.010 7.839 1.00 15.00 O ATOM 214 HA SER A 184 -6.437 -10.837 9.024 1.00 0.00 H ATOM 215 HB2 SER A 184 -7.270 -10.561 6.761 1.00 0.00 H ATOM 216 HB3 SER A 184 -6.431 -9.001 6.601 1.00 0.00 H ATOM 217 HG SER A 184 -8.679 -8.754 7.108 1.00 0.00 H ATOM 218 H SER A 184 -5.962 -7.990 8.930 1.00 0.00 H ATOM 219 N GLY A 185 -3.613 -9.929 7.838 1.00 15.00 N ATOM 220 CA GLY A 185 -2.374 -10.357 7.234 1.00 15.00 C ATOM 221 C GLY A 185 -2.260 -9.892 5.801 1.00 15.00 C ATOM 222 O GLY A 185 -1.865 -10.654 4.920 1.00 15.00 O ATOM 223 HA3 GLY A 185 -2.327 -11.446 7.257 1.00 0.00 H ATOM 224 HA2 GLY A 185 -1.542 -9.947 7.806 1.00 0.00 H ATOM 225 H GLY A 185 -3.654 -9.011 8.324 1.00 0.00 H ATOM 226 N GLN A 186 -2.623 -8.636 5.567 1.00 15.00 N ATOM 227 CA GLN A 186 -2.470 -8.024 4.254 1.00 15.00 C ATOM 228 C GLN A 186 -1.632 -6.761 4.363 1.00 15.00 C ATOM 229 O GLN A 186 -2.056 -5.770 4.957 1.00 15.00 O ATOM 230 CB GLN A 186 -3.826 -7.695 3.623 1.00 15.00 C ATOM 231 CG GLN A 186 -4.570 -8.913 3.097 1.00 15.00 C ATOM 232 CD GLN A 186 -5.968 -8.588 2.602 1.00 15.00 C ATOM 233 OE1 GLN A 186 -6.870 -9.420 2.669 1.00 15.00 O ATOM 234 NE2 GLN A 186 -6.154 -7.377 2.099 1.00 15.00 N ATOM 235 HA GLN A 186 -1.965 -8.743 3.609 1.00 0.00 H ATOM 236 HB2 GLN A 186 -4.448 -7.211 4.376 1.00 0.00 H ATOM 237 HB3 GLN A 186 -3.662 -7.008 2.793 1.00 0.00 H ATOM 238 HG2 GLN A 186 -3.999 -9.339 2.272 1.00 0.00 H ATOM 239 HG3 GLN A 186 -4.647 -9.646 3.900 1.00 0.00 H ATOM 240 HE22 GLN A 186 -5.363 -6.703 2.061 1.00 0.00 H ATOM 241 HE21 GLN A 186 -7.091 -7.100 1.742 1.00 0.00 H ATOM 242 H GLN A 186 -3.028 -8.074 6.343 1.00 0.00 H ATOM 243 N ARG A 187 -0.433 -6.817 3.812 1.00 15.00 N ATOM 244 CA ARG A 187 0.460 -5.670 3.803 1.00 15.00 C ATOM 245 C ARG A 187 0.444 -5.015 2.425 1.00 15.00 C ATOM 246 O ARG A 187 1.080 -5.501 1.493 1.00 15.00 O ATOM 247 CB ARG A 187 1.885 -6.098 4.195 1.00 15.00 C ATOM 248 CG ARG A 187 2.376 -7.336 3.457 1.00 15.00 C ATOM 249 CD ARG A 187 3.669 -7.880 4.044 1.00 15.00 C ATOM 250 NE ARG A 187 4.818 -6.999 3.825 1.00 15.00 N ATOM 251 CZ ARG A 187 6.080 -7.433 3.820 1.00 15.00 C ATOM 252 NH1 ARG A 187 6.331 -8.727 3.981 1.00 15.00 N ATOM 253 NH2 ARG A 187 7.087 -6.588 3.639 1.00 15.00 N ATOM 254 HA ARG A 187 0.116 -4.941 4.537 1.00 0.00 H ATOM 255 HB2 ARG A 187 2.565 -5.274 3.976 1.00 0.00 H ATOM 256 HB3 ARG A 187 1.900 -6.306 5.265 1.00 0.00 H ATOM 257 HG2 ARG A 187 1.610 -8.109 3.519 1.00 0.00 H ATOM 258 HG3 ARG A 187 2.546 -7.078 2.412 1.00 0.00 H ATOM 259 HD2 ARG A 187 3.880 -8.845 3.584 1.00 0.00 H ATOM 260 HD3 ARG A 187 3.534 -8.013 5.117 1.00 0.00 H ATOM 261 HE ARG A 187 4.642 -5.986 3.666 1.00 0.00 H ATOM 262 HH12 ARG A 187 7.313 -9.071 3.978 1.00 0.00 H ATOM 263 HH11 ARG A 187 5.546 -9.397 4.110 1.00 0.00 H ATOM 264 HH22 ARG A 187 8.066 -6.939 3.637 1.00 0.00 H ATOM 265 HH21 ARG A 187 6.897 -5.575 3.499 1.00 0.00 H ATOM 266 H ARG A 187 -0.119 -7.706 3.373 1.00 0.00 H ATOM 267 N TYR A 188 -0.320 -3.942 2.280 1.00 15.00 N ATOM 268 CA TYR A 188 -0.445 -3.287 0.989 1.00 15.00 C ATOM 269 C TYR A 188 0.186 -1.908 1.026 1.00 15.00 C ATOM 270 O TYR A 188 0.188 -1.225 2.062 1.00 15.00 O ATOM 271 CB TYR A 188 -1.915 -3.197 0.548 1.00 15.00 C ATOM 272 CG TYR A 188 -2.817 -2.436 1.492 1.00 15.00 C ATOM 273 CD1 TYR A 188 -2.766 -1.050 1.576 1.00 15.00 C ATOM 274 CD2 TYR A 188 -3.727 -3.106 2.295 1.00 15.00 C ATOM 275 CE1 TYR A 188 -3.585 -0.358 2.442 1.00 15.00 C ATOM 276 CE2 TYR A 188 -4.555 -2.418 3.161 1.00 15.00 C ATOM 277 CZ TYR A 188 -4.479 -1.052 3.235 1.00 15.00 C ATOM 278 OH TYR A 188 -5.294 -0.378 4.116 1.00 15.00 O ATOM 279 HA TYR A 188 0.087 -3.893 0.255 1.00 0.00 H ATOM 280 HB3 TYR A 188 -2.303 -4.211 0.452 1.00 0.00 H ATOM 281 HB2 TYR A 188 -1.948 -2.704 -0.423 1.00 0.00 H ATOM 282 HD2 TYR A 188 -3.790 -4.193 2.242 1.00 0.00 H ATOM 283 HE2 TYR A 188 -5.267 -2.960 3.784 1.00 0.00 H ATOM 284 HE1 TYR A 188 -3.528 0.729 2.501 1.00 0.00 H ATOM 285 HD1 TYR A 188 -2.066 -0.501 0.946 1.00 0.00 H ATOM 286 HH TYR A 188 -5.119 0.594 4.048 1.00 0.00 H ATOM 287 H TYR A 188 -0.836 -3.564 3.100 1.00 0.00 H ATOM 288 N PHE A 189 0.714 -1.509 -0.115 1.00 15.00 N ATOM 289 CA PHE A 189 1.340 -0.216 -0.258 1.00 15.00 C ATOM 290 C PHE A 189 0.819 0.460 -1.521 1.00 15.00 C ATOM 291 O PHE A 189 0.939 -0.077 -2.620 1.00 15.00 O ATOM 292 CB PHE A 189 2.864 -0.368 -0.311 1.00 15.00 C ATOM 293 CG PHE A 189 3.421 -1.198 0.815 1.00 15.00 C ATOM 294 CD1 PHE A 189 3.529 -0.679 2.094 1.00 15.00 C ATOM 295 CD2 PHE A 189 3.831 -2.499 0.592 1.00 15.00 C ATOM 296 CE1 PHE A 189 4.034 -1.442 3.129 1.00 15.00 C ATOM 297 CE2 PHE A 189 4.337 -3.267 1.621 1.00 15.00 C ATOM 298 CZ PHE A 189 4.440 -2.738 2.892 1.00 15.00 C ATOM 299 HA PHE A 189 1.093 0.405 0.603 1.00 0.00 H ATOM 300 HB2 PHE A 189 3.132 -0.842 -1.255 1.00 0.00 H ATOM 301 HB3 PHE A 189 3.312 0.624 -0.264 1.00 0.00 H ATOM 302 HD2 PHE A 189 3.754 -2.924 -0.409 1.00 0.00 H ATOM 303 HE2 PHE A 189 4.655 -4.292 1.430 1.00 0.00 H ATOM 304 HZ PHE A 189 4.841 -3.343 3.705 1.00 0.00 H ATOM 305 HE1 PHE A 189 4.111 -1.020 4.131 1.00 0.00 H ATOM 306 HD1 PHE A 189 3.211 0.346 2.287 1.00 0.00 H ATOM 307 H PHE A 189 0.678 -2.145 -0.937 1.00 0.00 H ATOM 308 N LEU A 190 0.221 1.625 -1.359 1.00 15.00 N ATOM 309 CA LEU A 190 -0.295 2.375 -2.495 1.00 15.00 C ATOM 310 C LEU A 190 0.760 3.310 -3.051 1.00 15.00 C ATOM 311 O LEU A 190 1.485 3.938 -2.291 1.00 15.00 O ATOM 312 CB LEU A 190 -1.469 3.259 -2.087 1.00 15.00 C ATOM 313 CG LEU A 190 -2.871 2.680 -2.175 1.00 15.00 C ATOM 314 CD1 LEU A 190 -3.814 3.795 -2.611 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.937 1.499 -3.136 1.00 15.00 C ATOM 316 HA LEU A 190 -0.600 1.635 -3.235 1.00 0.00 H ATOM 317 HB2 LEU A 190 -1.306 3.554 -1.051 1.00 0.00 H ATOM 318 HB3 LEU A 190 -1.444 4.143 -2.724 1.00 0.00 H ATOM 319 HG LEU A 190 -3.167 2.296 -1.199 1.00 0.00 H ATOM 320 HD21 LEU A 190 -2.638 1.826 -4.132 1.00 0.00 H ATOM 321 HD22 LEU A 190 -2.263 0.714 -2.792 1.00 0.00 H ATOM 322 HD23 LEU A 190 -3.957 1.115 -3.169 1.00 0.00 H ATOM 323 HD11 LEU A 190 -3.784 4.601 -1.878 1.00 0.00 H ATOM 324 HD12 LEU A 190 -3.501 4.174 -3.584 1.00 0.00 H ATOM 325 HD13 LEU A 190 -4.829 3.404 -2.682 1.00 0.00 H ATOM 326 H LEU A 190 0.116 2.015 -0.401 1.00 0.00 H ATOM 327 N ASN A 191 0.823 3.450 -4.364 1.00 15.00 N ATOM 328 CA ASN A 191 1.592 4.529 -4.941 1.00 15.00 C ATOM 329 C ASN A 191 0.671 5.724 -5.087 1.00 15.00 C ATOM 330 O ASN A 191 -0.103 5.782 -6.045 1.00 15.00 O ATOM 331 CB ASN A 191 2.168 4.187 -6.322 1.00 15.00 C ATOM 332 CG ASN A 191 2.912 2.869 -6.391 1.00 15.00 C ATOM 333 OD1 ASN A 191 2.507 1.870 -5.801 1.00 15.00 O ATOM 334 ND2 ASN A 191 4.011 2.861 -7.127 1.00 15.00 N ATOM 335 HA ASN A 191 2.437 4.729 -4.282 1.00 0.00 H ATOM 336 HB2 ASN A 191 1.343 4.149 -7.034 1.00 0.00 H ATOM 337 HB3 ASN A 191 2.857 4.981 -6.609 1.00 0.00 H ATOM 338 HD22 ASN A 191 4.319 3.729 -7.610 1.00 0.00 H ATOM 339 HD21 ASN A 191 4.567 1.987 -7.222 1.00 0.00 H ATOM 340 H ASN A 191 0.319 2.783 -4.982 1.00 0.00 H ATOM 341 N HIS A 192 0.718 6.650 -4.125 1.00 15.00 N ATOM 342 CA HIS A 192 -0.136 7.842 -4.169 1.00 15.00 C ATOM 343 C HIS A 192 0.343 8.787 -5.268 1.00 15.00 C ATOM 344 O HIS A 192 -0.258 9.831 -5.513 1.00 15.00 O ATOM 345 CB HIS A 192 -0.146 8.585 -2.823 1.00 15.00 C ATOM 346 CG HIS A 192 -1.320 8.263 -1.933 1.00 15.00 C ATOM 347 ND1 HIS A 192 -2.547 8.891 -2.034 1.00 15.00 N ATOM 348 CD2 HIS A 192 -1.438 7.393 -0.902 1.00 15.00 C ATOM 349 CE1 HIS A 192 -3.359 8.424 -1.106 1.00 15.00 C ATOM 350 NE2 HIS A 192 -2.716 7.514 -0.402 1.00 15.00 N ATOM 351 HA HIS A 192 -1.153 7.511 -4.381 1.00 0.00 H ATOM 352 HB2 HIS A 192 0.767 8.328 -2.287 1.00 0.00 H ATOM 353 HB3 HIS A 192 -0.158 9.656 -3.026 1.00 0.00 H ATOM 354 HD2 HIS A 192 -0.663 6.720 -0.535 1.00 0.00 H ATOM 355 HE1 HIS A 192 -4.391 8.738 -0.947 1.00 0.00 H ATOM 356 H HIS A 192 1.374 6.523 -3.328 1.00 0.00 H ATOM 357 N ILE A 193 1.453 8.425 -5.901 1.00 15.00 N ATOM 358 CA ILE A 193 1.999 9.197 -7.006 1.00 15.00 C ATOM 359 C ILE A 193 1.669 8.529 -8.339 1.00 15.00 C ATOM 360 O ILE A 193 1.327 9.194 -9.315 1.00 15.00 O ATOM 361 CB ILE A 193 3.533 9.341 -6.881 1.00 15.00 C ATOM 362 CG1 ILE A 193 3.908 9.879 -5.498 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.076 10.256 -7.971 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.400 9.902 -5.238 1.00 15.00 C ATOM 365 HA ILE A 193 1.545 10.187 -6.970 1.00 0.00 H ATOM 366 HB ILE A 193 3.982 8.355 -7.004 1.00 0.00 H ATOM 367 HG12 ILE A 193 3.527 10.896 -5.409 1.00 0.00 H ATOM 368 HG13 ILE A 193 3.437 9.249 -4.744 1.00 0.00 H ATOM 369 HD11 ILE A 193 5.796 8.889 -5.311 1.00 0.00 H ATOM 370 HD12 ILE A 193 5.887 10.538 -5.977 1.00 0.00 H ATOM 371 HD13 ILE A 193 5.587 10.295 -4.239 1.00 0.00 H ATOM 372 HG21 ILE A 193 3.839 9.836 -8.948 1.00 0.00 H ATOM 373 HG22 ILE A 193 3.619 11.241 -7.877 1.00 0.00 H ATOM 374 HG23 ILE A 193 5.157 10.344 -7.865 1.00 0.00 H ATOM 375 H ILE A 193 1.947 7.562 -5.597 1.00 0.00 H ATOM 376 N ASP A 194 1.766 7.204 -8.369 1.00 15.00 N ATOM 377 CA ASP A 194 1.564 6.442 -9.601 1.00 15.00 C ATOM 378 C ASP A 194 0.100 6.067 -9.794 1.00 15.00 C ATOM 379 O ASP A 194 -0.293 5.634 -10.880 1.00 15.00 O ATOM 380 CB ASP A 194 2.410 5.164 -9.609 1.00 15.00 C ATOM 381 CG ASP A 194 3.896 5.421 -9.468 1.00 15.00 C ATOM 382 OD1 ASP A 194 4.574 5.616 -10.502 1.00 15.00 O ATOM 383 OD2 ASP A 194 4.397 5.405 -8.327 1.00 15.00 O ATOM 384 HA ASP A 194 1.877 7.088 -10.422 1.00 0.00 H ATOM 385 HB2 ASP A 194 2.089 4.532 -8.781 1.00 0.00 H ATOM 386 HB3 ASP A 194 2.238 4.642 -10.550 1.00 0.00 H ATOM 387 H ASP A 194 1.992 6.694 -7.491 1.00 0.00 H ATOM 388 N GLN A 195 -0.693 6.191 -8.727 1.00 15.00 N ATOM 389 CA GLN A 195 -2.108 5.809 -8.755 1.00 15.00 C ATOM 390 C GLN A 195 -2.226 4.299 -8.964 1.00 15.00 C ATOM 391 O GLN A 195 -3.119 3.805 -9.653 1.00 15.00 O ATOM 392 CB GLN A 195 -2.849 6.600 -9.856 1.00 15.00 C ATOM 393 CG GLN A 195 -4.347 6.333 -9.935 1.00 15.00 C ATOM 394 CD GLN A 195 -5.038 7.177 -10.986 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.430 7.571 -11.980 1.00 15.00 O ATOM 396 NE2 GLN A 195 -6.319 7.443 -10.784 1.00 15.00 N ATOM 397 HA GLN A 195 -2.577 6.056 -7.802 1.00 0.00 H ATOM 398 HB2 GLN A 195 -2.703 7.663 -9.667 1.00 0.00 H ATOM 399 HB3 GLN A 195 -2.406 6.339 -10.817 1.00 0.00 H ATOM 400 HG2 GLN A 195 -4.502 5.281 -10.175 1.00 0.00 H ATOM 401 HG3 GLN A 195 -4.792 6.552 -8.964 1.00 0.00 H ATOM 402 HE22 GLN A 195 -6.795 7.090 -9.929 1.00 0.00 H ATOM 403 HE21 GLN A 195 -6.849 8.005 -11.480 1.00 0.00 H ATOM 404 H GLN A 195 -0.293 6.572 -7.846 1.00 0.00 H ATOM 405 N THR A 196 -1.343 3.556 -8.314 1.00 15.00 N ATOM 406 CA THR A 196 -1.338 2.109 -8.463 1.00 15.00 C ATOM 407 C THR A 196 -1.320 1.408 -7.115 1.00 15.00 C ATOM 408 O THR A 196 -0.766 1.921 -6.138 1.00 15.00 O ATOM 409 CB THR A 196 -0.134 1.616 -9.298 1.00 15.00 C ATOM 410 OG1 THR A 196 1.092 2.110 -8.743 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.244 2.060 -10.748 1.00 15.00 C ATOM 412 HA THR A 196 -2.259 1.858 -8.989 1.00 0.00 H ATOM 413 HB THR A 196 -0.139 0.526 -9.268 1.00 0.00 H ATOM 414 HG1 THR A 196 1.187 1.783 -7.813 1.00 0.00 H ATOM 415 HG23 THR A 196 -1.176 1.685 -11.172 1.00 0.00 H ATOM 416 HG21 THR A 196 -0.234 3.149 -10.795 1.00 0.00 H ATOM 417 HG22 THR A 196 0.599 1.663 -11.313 1.00 0.00 H ATOM 418 H THR A 196 -0.646 4.012 -7.691 1.00 0.00 H ATOM 419 N THR A 197 -1.930 0.236 -7.076 1.00 15.00 N ATOM 420 CA THR A 197 -1.945 -0.585 -5.883 1.00 15.00 C ATOM 421 C THR A 197 -0.787 -1.583 -5.920 1.00 15.00 C ATOM 422 O THR A 197 -0.476 -2.145 -6.971 1.00 15.00 O ATOM 423 CB THR A 197 -3.281 -1.346 -5.759 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.367 -0.467 -6.086 1.00 15.00 O ATOM 425 CG2 THR A 197 -3.466 -1.878 -4.344 1.00 15.00 C ATOM 426 HA THR A 197 -1.834 0.068 -5.017 1.00 0.00 H ATOM 427 HB THR A 197 -3.267 -2.189 -6.450 1.00 0.00 H ATOM 428 HG1 THR A 197 -5.223 -0.958 -6.006 1.00 0.00 H ATOM 429 HG23 THR A 197 -2.640 -2.545 -4.097 1.00 0.00 H ATOM 430 HG21 THR A 197 -3.482 -1.044 -3.643 1.00 0.00 H ATOM 431 HG22 THR A 197 -4.407 -2.424 -4.283 1.00 0.00 H ATOM 432 H THR A 197 -2.415 -0.108 -7.930 1.00 0.00 H ATOM 433 N THR A 198 -0.137 -1.780 -4.785 1.00 15.00 N ATOM 434 CA THR A 198 0.987 -2.697 -4.703 1.00 15.00 C ATOM 435 C THR A 198 0.786 -3.705 -3.561 1.00 15.00 C ATOM 436 O THR A 198 0.507 -3.311 -2.426 1.00 15.00 O ATOM 437 CB THR A 198 2.298 -1.911 -4.494 1.00 15.00 C ATOM 438 OG1 THR A 198 2.477 -0.977 -5.571 1.00 15.00 O ATOM 439 CG2 THR A 198 3.502 -2.835 -4.423 1.00 15.00 C ATOM 440 HA THR A 198 1.049 -3.249 -5.641 1.00 0.00 H ATOM 441 HB THR A 198 2.222 -1.381 -3.544 1.00 0.00 H ATOM 442 HG1 THR A 198 1.714 -0.346 -5.590 1.00 0.00 H ATOM 443 HG23 THR A 198 3.367 -3.544 -3.606 1.00 0.00 H ATOM 444 HG21 THR A 198 3.598 -3.377 -5.364 1.00 0.00 H ATOM 445 HG22 THR A 198 4.402 -2.245 -4.248 1.00 0.00 H ATOM 446 H THR A 198 -0.437 -1.267 -3.932 1.00 0.00 H ATOM 447 N TRP A 199 0.903 -5.003 -3.868 1.00 15.00 N ATOM 448 CA TRP A 199 0.771 -6.049 -2.858 1.00 15.00 C ATOM 449 C TRP A 199 2.121 -6.374 -2.230 1.00 15.00 C ATOM 450 O TRP A 199 2.208 -6.702 -1.048 1.00 15.00 O ATOM 451 CB TRP A 199 0.225 -7.348 -3.462 1.00 15.00 C ATOM 452 CG TRP A 199 -1.260 -7.553 -3.397 1.00 15.00 C ATOM 453 CD1 TRP A 199 -2.041 -8.038 -4.403 1.00 15.00 C ATOM 454 CD2 TRP A 199 -2.147 -7.304 -2.295 1.00 15.00 C ATOM 455 NE1 TRP A 199 -3.332 -8.166 -3.987 1.00 15.00 N ATOM 456 CE2 TRP A 199 -3.425 -7.721 -2.708 1.00 15.00 C ATOM 457 CE3 TRP A 199 -2.002 -6.788 -0.999 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -4.526 -7.654 -1.888 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -3.130 -6.698 -0.197 1.00 15.00 C ATOM 460 CH2 TRP A 199 -4.375 -7.147 -0.660 1.00 15.00 C ATOM 461 HA TRP A 199 0.080 -5.666 -2.107 1.00 0.00 H ATOM 462 HB2 TRP A 199 0.516 -7.371 -4.512 1.00 0.00 H ATOM 463 HB3 TRP A 199 0.696 -8.179 -2.938 1.00 0.00 H ATOM 464 HE1 TRP A 199 -4.117 -8.543 -4.556 1.00 0.00 H ATOM 465 HD1 TRP A 199 -1.683 -8.289 -5.401 1.00 0.00 H ATOM 466 HZ2 TRP A 199 -5.499 -8.006 -2.231 1.00 0.00 H ATOM 467 HH2 TRP A 199 -5.242 -7.081 -0.002 1.00 0.00 H ATOM 468 HZ3 TRP A 199 -3.048 -6.274 0.804 1.00 0.00 H ATOM 469 HE3 TRP A 199 -1.028 -6.466 -0.631 1.00 0.00 H ATOM 470 H TRP A 199 1.093 -5.274 -4.854 1.00 0.00 H ATOM 471 N GLN A 200 3.168 -6.330 -3.045 1.00 15.00 N ATOM 472 CA GLN A 200 4.478 -6.787 -2.614 1.00 15.00 C ATOM 473 C GLN A 200 5.354 -5.607 -2.219 1.00 15.00 C ATOM 474 O GLN A 200 5.458 -4.627 -2.954 1.00 15.00 O ATOM 475 CB GLN A 200 5.138 -7.606 -3.725 1.00 15.00 C ATOM 476 CG GLN A 200 6.247 -8.515 -3.225 1.00 15.00 C ATOM 477 CD GLN A 200 6.762 -9.455 -4.295 1.00 15.00 C ATOM 478 OE1 GLN A 200 7.706 -9.142 -5.009 1.00 15.00 O ATOM 479 NE2 GLN A 200 6.144 -10.619 -4.408 1.00 15.00 N ATOM 480 HA GLN A 200 4.357 -7.424 -1.738 1.00 0.00 H ATOM 481 HB2 GLN A 200 4.375 -8.221 -4.201 1.00 0.00 H ATOM 482 HB3 GLN A 200 5.559 -6.918 -4.459 1.00 0.00 H ATOM 483 HG2 GLN A 200 7.074 -7.897 -2.877 1.00 0.00 H ATOM 484 HG3 GLN A 200 5.864 -9.108 -2.395 1.00 0.00 H ATOM 485 HE22 GLN A 200 5.346 -10.847 -3.782 1.00 0.00 H ATOM 486 HE21 GLN A 200 6.457 -11.306 -5.123 1.00 0.00 H ATOM 487 H GLN A 200 3.048 -5.961 -4.010 1.00 0.00 H ATOM 488 N ASP A 201 6.002 -5.735 -1.068 1.00 15.00 N ATOM 489 CA ASP A 201 6.771 -4.646 -0.465 1.00 15.00 C ATOM 490 C ASP A 201 7.786 -4.051 -1.445 1.00 15.00 C ATOM 491 O ASP A 201 8.697 -4.741 -1.905 1.00 15.00 O ATOM 492 CB ASP A 201 7.494 -5.163 0.776 1.00 15.00 C ATOM 493 CG ASP A 201 7.918 -4.051 1.711 1.00 15.00 C ATOM 494 OD1 ASP A 201 8.771 -3.229 1.325 1.00 15.00 O ATOM 495 OD2 ASP A 201 7.414 -4.015 2.855 1.00 15.00 O ATOM 496 HA ASP A 201 6.074 -3.854 -0.192 1.00 0.00 H ATOM 497 HB2 ASP A 201 6.826 -5.836 1.314 1.00 0.00 H ATOM 498 HB3 ASP A 201 8.382 -5.711 0.460 1.00 0.00 H ATOM 499 H ASP A 201 5.961 -6.649 -0.573 1.00 0.00 H ATOM 500 N PRO A 202 7.637 -2.754 -1.778 1.00 15.00 N ATOM 501 CA PRO A 202 8.519 -2.062 -2.727 1.00 15.00 C ATOM 502 C PRO A 202 9.980 -2.005 -2.279 1.00 15.00 C ATOM 503 O PRO A 202 10.866 -1.715 -3.081 1.00 15.00 O ATOM 504 CB PRO A 202 7.936 -0.645 -2.820 1.00 15.00 C ATOM 505 CG PRO A 202 7.040 -0.494 -1.638 1.00 15.00 C ATOM 506 CD PRO A 202 6.569 -1.875 -1.279 1.00 15.00 C ATOM 507 HA PRO A 202 8.546 -2.592 -3.679 1.00 0.00 H ATOM 508 HD3 PRO A 202 6.454 -1.978 -0.200 1.00 0.00 H ATOM 509 HD2 PRO A 202 5.621 -2.101 -1.767 1.00 0.00 H ATOM 510 HG3 PRO A 202 6.190 0.141 -1.888 1.00 0.00 H ATOM 511 HG2 PRO A 202 7.587 -0.054 -0.804 1.00 0.00 H ATOM 512 HB2 PRO A 202 8.734 0.097 -2.788 1.00 0.00 H ATOM 513 HB3 PRO A 202 7.369 -0.528 -3.744 1.00 0.00 H ATOM 514 N ARG A 203 10.237 -2.276 -1.006 1.00 15.00 N ATOM 515 CA ARG A 203 11.596 -2.213 -0.483 1.00 15.00 C ATOM 516 C ARG A 203 12.384 -3.461 -0.858 1.00 15.00 C ATOM 517 O ARG A 203 13.616 -3.440 -0.897 1.00 15.00 O ATOM 518 CB ARG A 203 11.588 -2.018 1.032 1.00 15.00 C ATOM 519 CG ARG A 203 11.002 -0.682 1.458 1.00 15.00 C ATOM 520 CD ARG A 203 10.753 -0.639 2.954 1.00 15.00 C ATOM 521 NE ARG A 203 9.785 -1.657 3.366 1.00 15.00 N ATOM 522 CZ ARG A 203 9.597 -2.046 4.627 1.00 15.00 C ATOM 523 NH1 ARG A 203 10.356 -1.555 5.596 1.00 15.00 N ATOM 524 NH2 ARG A 203 8.666 -2.948 4.910 1.00 15.00 N ATOM 525 HA ARG A 203 12.088 -1.352 -0.936 1.00 0.00 H ATOM 526 HB2 ARG A 203 10.997 -2.816 1.482 1.00 0.00 H ATOM 527 HB3 ARG A 203 12.614 -2.079 1.395 1.00 0.00 H ATOM 528 HG2 ARG A 203 11.699 0.113 1.191 1.00 0.00 H ATOM 529 HG3 ARG A 203 10.058 -0.526 0.936 1.00 0.00 H ATOM 530 HD2 ARG A 203 10.368 0.345 3.221 1.00 0.00 H ATOM 531 HD3 ARG A 203 11.694 -0.813 3.475 1.00 0.00 H ATOM 532 HE ARG A 203 9.207 -2.106 2.627 1.00 0.00 H ATOM 533 HH12 ARG A 203 10.207 -1.861 6.579 1.00 0.00 H ATOM 534 HH11 ARG A 203 11.101 -0.864 5.374 1.00 0.00 H ATOM 535 HH22 ARG A 203 8.519 -3.252 5.894 1.00 0.00 H ATOM 536 HH21 ARG A 203 8.084 -3.351 4.148 1.00 0.00 H ATOM 537 H ARG A 203 9.456 -2.538 -0.371 1.00 0.00 H ATOM 538 N LYS A 204 11.678 -4.554 -1.122 1.00 15.00 N ATOM 539 CA LYS A 204 12.332 -5.770 -1.579 1.00 15.00 C ATOM 540 C LYS A 204 12.201 -5.913 -3.093 1.00 15.00 C ATOM 541 O LYS A 204 12.891 -6.728 -3.703 1.00 15.00 O ATOM 542 CB LYS A 204 11.801 -7.022 -0.844 1.00 15.00 C ATOM 543 CG LYS A 204 10.293 -7.254 -0.926 1.00 15.00 C ATOM 544 CD LYS A 204 9.850 -7.744 -2.300 1.00 15.00 C ATOM 545 CE LYS A 204 10.555 -9.032 -2.702 1.00 15.00 C ATOM 546 NZ LYS A 204 10.282 -9.390 -4.120 1.00 15.00 N ATOM 547 HA LYS A 204 13.391 -5.689 -1.335 1.00 0.00 H ATOM 548 HB2 LYS A 204 12.297 -7.895 -1.269 1.00 0.00 H ATOM 549 HB3 LYS A 204 12.068 -6.930 0.209 1.00 0.00 H ATOM 550 HG2 LYS A 204 10.013 -8.000 -0.182 1.00 0.00 H ATOM 551 HG3 LYS A 204 9.783 -6.316 -0.708 1.00 0.00 H ATOM 552 HD2 LYS A 204 8.775 -7.923 -2.280 1.00 0.00 H ATOM 553 HD3 LYS A 204 10.076 -6.974 -3.038 1.00 0.00 H ATOM 554 HE2 LYS A 204 10.207 -9.841 -2.060 1.00 0.00 H ATOM 555 HE3 LYS A 204 11.629 -8.903 -2.571 1.00 0.00 H ATOM 556 HZ1 LYS A 204 9.259 -9.521 -4.252 1.00 0.00 H ATOM 557 HZ2 LYS A 204 10.618 -8.625 -4.740 1.00 0.00 H ATOM 558 HZ3 LYS A 204 10.779 -10.272 -4.355 1.00 0.00 H ATOM 559 H LYS A 204 10.645 -4.540 -1.001 1.00 0.00 H ATOM 560 N ALA A 205 11.291 -5.120 -3.670 1.00 15.00 N ATOM 561 CA ALA A 205 11.014 -5.127 -5.110 1.00 15.00 C ATOM 562 C ALA A 205 10.341 -6.428 -5.536 1.00 15.00 C ATOM 563 O ALA A 205 9.095 -6.467 -5.571 1.00 15.00 O ATOM 564 CB ALA A 205 12.282 -4.876 -5.917 1.00 15.00 C ATOM 565 HA ALA A 205 10.322 -4.311 -5.317 1.00 0.00 H ATOM 566 OXT ALA A 205 11.057 -7.415 -5.816 1.00 15.00 O ATOM 567 HB1 ALA A 205 12.697 -3.905 -5.647 1.00 0.00 H ATOM 568 HB2 ALA A 205 13.011 -5.657 -5.699 1.00 0.00 H ATOM 569 HB3 ALA A 205 12.043 -4.887 -6.980 1.00 0.00 H ATOM 570 H ALA A 205 10.753 -4.466 -3.067 1.00 0.00 H TER 571 ALA A 205 HETATM 572 N GLY A 1 -2.177 -15.838 -3.589 1.00 0.24 N HETATM 573 CA GLY A 1 -3.625 -15.657 -3.833 1.00 0.05 C HETATM 574 C GLY A 1 -4.223 -14.629 -2.903 1.00 0.22 C HETATM 575 O GLY A 1 -4.755 -14.969 -1.845 1.00 -0.39 O HETATM 576 N GLY A 1 -4.137 -13.368 -3.298 1.00 -0.26 N HETATM 577 CA GLY A 1 -4.603 -12.275 -2.463 1.00 0.13 C HETATM 578 C GLY A 1 -6.030 -11.920 -2.849 1.00 0.20 C HETATM 579 O GLY A 1 -6.425 -12.073 -4.008 1.00 -0.39 O HETATM 580 N GLY A 1 -6.791 -11.433 -1.887 1.00 -0.26 N HETATM 581 CA GLY A 1 -8.122 -10.920 -2.153 1.00 0.15 C HETATM 582 C GLY A 1 -8.001 -9.436 -2.474 1.00 0.21 C HETATM 583 O GLY A 1 -7.125 -8.775 -1.930 1.00 -0.39 O HETATM 584 N GLY A 1 -8.887 -8.888 -3.330 1.00 -0.25 N HETATM 585 CA GLY A 1 -8.747 -7.523 -3.864 1.00 0.13 C HETATM 586 C GLY A 1 -8.459 -6.500 -2.770 1.00 0.21 C HETATM 587 O GLY A 1 -9.124 -6.485 -1.731 1.00 -0.39 O HETATM 588 N GLY A 1 -7.487 -5.606 -3.006 1.00 -0.25 N HETATM 589 CA GLY A 1 -6.916 -4.730 -2.006 1.00 0.13 C HETATM 590 C GLY A 1 -7.658 -3.384 -1.997 1.00 0.21 C HETATM 591 O GLY A 1 -8.614 -3.195 -2.761 1.00 -0.39 O HETATM 592 N GLY A 1 -7.252 -2.447 -1.129 1.00 -0.25 N HETATM 593 CA GLY A 1 -7.871 -1.115 -1.015 1.00 0.13 C HETATM 594 C GLY A 1 -8.050 -0.406 -2.355 1.00 0.21 C HETATM 595 O GLY A 1 -7.170 -0.458 -3.219 1.00 -0.39 O HETATM 596 N GLY A 1 -9.188 0.276 -2.534 1.00 -0.25 N HETATM 597 CA GLY A 1 -9.400 1.169 -3.668 1.00 0.13 C HETATM 598 C GLY A 1 -8.480 2.383 -3.570 1.00 0.20 C HETATM 599 O GLY A 1 -8.325 2.966 -2.495 1.00 -0.39 O HETATM 600 N GLY A 1 -7.897 2.772 -4.691 1.00 -0.26 N HETATM 601 CA GLY A 1 -6.910 3.845 -4.720 1.00 0.14 C HETATM 602 C GLY A 1 -7.515 5.222 -4.401 1.00 0.21 C HETATM 603 O GLY A 1 -6.778 6.174 -4.158 1.00 -0.39 O HETATM 604 N GLY A 1 -8.841 5.326 -4.335 1.00 -0.26 N HETATM 605 CA GLY A 1 -9.502 6.616 -4.506 1.00 0.15 C HETATM 606 C GLY A 1 -9.024 7.633 -3.466 1.00 0.21 C HETATM 607 O GLY A 1 -8.351 8.599 -3.840 1.00 -0.39 O HETATM 608 N GLY A 1 -9.348 7.478 -2.186 1.00 -0.26 N HETATM 609 CA GLY A 1 -8.687 8.328 -1.201 1.00 0.13 C HETATM 610 C GLY A 1 -7.907 7.529 -0.162 1.00 0.20 C HETATM 611 O GLY A 1 -6.678 7.507 -0.183 1.00 -0.39 O HETATM 612 N GLY A 1 -8.625 6.850 0.728 1.00 -0.26 N HETATM 613 CA GLY A 1 -7.993 6.067 1.786 1.00 0.14 C HETATM 614 C GLY A 1 -8.395 4.598 1.710 1.00 0.21 C HETATM 615 O GLY A 1 -9.559 4.291 1.461 1.00 -0.39 O HETATM 616 N GLY A 1 -7.445 3.683 1.958 1.00 -0.25 N HETATM 617 CA GLY A 1 -7.700 2.237 1.926 1.00 0.13 C HETATM 618 C GLY A 1 -8.743 1.790 2.948 1.00 0.20 C HETATM 619 O GLY A 1 -9.834 1.354 2.586 1.00 -0.39 O HETATM 620 N GLY A 1 -8.406 1.915 4.220 1.00 -0.26 N HETATM 621 CA GLY A 1 -9.300 1.498 5.288 1.00 0.13 C HETATM 622 C GLY A 1 -9.523 2.661 6.245 1.00 0.20 C HETATM 623 O GLY A 1 -8.635 3.494 6.428 1.00 -0.39 O HETATM 624 N GLY A 1 -10.691 2.705 6.870 1.00 -0.27 N HETATM 625 CA GLY A 1 -11.050 3.822 7.729 1.00 0.11 C HETATM 626 C GLY A 1 -10.610 3.567 9.165 1.00 0.06 C HETATM 627 O GLY A 1 -9.748 4.323 9.657 1.00 -0.57 O HETATM 628 OXT GLY A 1 -11.090 2.597 9.789 1.00 -0.57 O HETATM 629 CB GLY A 1 -12.558 4.112 7.655 1.00 0.04 C HETATM 630 CG GLY A 1 -13.433 2.986 8.171 1.00 0.04 C HETATM 631 OD1 GLY A 1 -13.351 1.860 7.635 1.00 -0.57 O HETATM 632 OD2 GLY A 1 -14.233 3.237 9.102 1.00 -0.57 O HETATM 633 H GLY A 1 -12.807 4.257 6.604 1.00 0.05 H HETATM 634 H GLY A 1 -12.750 4.982 8.283 1.00 0.05 H HETATM 635 H GLY A 1 -10.523 4.706 7.370 1.00 0.07 H HETATM 636 H GLY A 1 -11.352 1.939 6.746 1.00 0.19 H HETATM 637 CB GLY A 1 -8.700 0.303 6.035 1.00 -0.00 C HETATM 638 CG GLY A 1 -9.728 -0.519 6.794 1.00 -0.00 C HETATM 639 SD GLY A 1 -10.901 -1.336 5.693 1.00 -0.16 S HETATM 640 CE GLY A 1 -11.979 -2.140 6.874 1.00 -0.02 C HETATM 641 H GLY A 1 -11.397 -2.833 7.481 1.00 0.03 H HETATM 642 H GLY A 1 -12.437 -1.388 7.517 1.00 0.03 H HETATM 643 H GLY A 1 -12.757 -2.687 6.341 1.00 0.03 H HETATM 644 H GLY A 1 -10.287 0.155 7.443 1.00 0.04 H HETATM 645 H GLY A 1 -9.198 -1.289 7.354 1.00 0.04 H HETATM 646 H GLY A 1 -7.992 0.696 6.765 1.00 0.03 H HETATM 647 H GLY A 1 -8.243 -0.351 5.292 1.00 0.03 H HETATM 648 H GLY A 1 -10.258 1.197 4.863 1.00 0.08 H HETATM 649 H GLY A 1 -7.498 2.313 4.458 1.00 0.19 H HETATM 650 CB GLY A 1 -6.335 1.621 2.255 1.00 -0.01 C HETATM 651 CG GLY A 1 -5.350 2.690 1.953 1.00 -0.03 C HETATM 652 CD GLY A 1 -6.040 3.981 2.270 1.00 0.04 C HETATM 653 H GLY A 1 -5.892 4.299 3.302 1.00 0.05 H HETATM 654 H GLY A 1 -5.648 4.823 1.700 1.00 0.05 H HETATM 655 H GLY A 1 -5.033 2.655 0.911 1.00 0.03 H HETATM 656 H GLY A 1 -4.441 2.571 2.543 1.00 0.03 H HETATM 657 H GLY A 1 -6.146 0.720 1.671 1.00 0.03 H HETATM 658 H GLY A 1 -6.277 1.299 3.295 1.00 0.03 H HETATM 659 H GLY A 1 -8.105 1.928 0.962 1.00 0.08 H HETATM 660 CB GLY A 1 -8.299 6.679 3.161 1.00 0.02 C HETATM 661 CG GLY A 1 -7.396 7.855 3.494 1.00 -0.05 C HETATM 662 CD1 GLY A 1 -7.193 8.881 2.579 1.00 -0.07 C HETATM 663 CE1 GLY A 1 -6.358 9.942 2.859 1.00 -0.04 C HETATM 664 CZ GLY A 1 -5.711 9.998 4.071 1.00 0.08 C HETATM 665 CE2 GLY A 1 -5.893 8.996 5.005 1.00 -0.04 C HETATM 666 CD2 GLY A 1 -6.730 7.931 4.712 1.00 -0.07 C HETATM 667 H GLY A 1 -6.869 7.140 5.449 1.00 0.05 H HETATM 668 H GLY A 1 -5.381 9.043 5.966 1.00 0.05 H HETATM 669 OH GLY A 1 -4.881 11.064 4.349 1.00 -0.34 O HETATM 670 H GLY A 1 -4.869 11.663 3.599 1.00 0.25 H HETATM 671 H GLY A 1 -6.212 10.733 2.123 1.00 0.05 H HETATM 672 H GLY A 1 -7.706 8.846 1.618 1.00 0.05 H HETATM 673 H GLY A 1 -8.136 5.908 3.914 1.00 0.05 H HETATM 674 H GLY A 1 -9.327 7.041 3.145 1.00 0.05 H HETATM 675 H GLY A 1 -6.913 6.101 1.640 1.00 0.08 H HETATM 676 H GLY A 1 -9.643 6.877 0.670 1.00 0.19 H HETATM 677 CB GLY A 1 -9.706 9.228 -0.496 1.00 -0.01 C HETATM 678 CG GLY A 1 -10.264 10.330 -1.380 1.00 -0.02 C HETATM 679 CD GLY A 1 -9.166 11.260 -1.873 1.00 0.06 C HETATM 680 NE GLY A 1 -9.685 12.287 -2.771 1.00 -0.27 N HETATM 681 CZ GLY A 1 -8.922 13.125 -3.470 1.00 0.29 C HETATM 682 NH1 GLY A 1 -7.601 13.106 -3.342 1.00 -0.28 N HETATM 683 H GLY A 1 -7.160 12.445 -2.703 1.00 0.26 H HETATM 684 H GLY A 1 -7.027 13.753 -3.883 1.00 0.26 H HETATM 685 NH2 GLY A 1 -9.487 13.999 -4.289 1.00 -0.28 N HETATM 686 H GLY A 1 -10.502 14.028 -4.382 1.00 0.26 H HETATM 687 H GLY A 1 -8.907 14.643 -4.827 1.00 0.26 H HETATM 688 H GLY A 1 -10.697 12.368 -2.869 1.00 0.26 H HETATM 689 H GLY A 1 -8.435 10.665 -2.420 1.00 0.07 H HETATM 690 H GLY A 1 -8.723 11.754 -1.008 1.00 0.07 H HETATM 691 H GLY A 1 -10.975 10.915 -0.796 1.00 0.03 H HETATM 692 H GLY A 1 -10.741 9.870 -2.245 1.00 0.03 H HETATM 693 H GLY A 1 -9.194 9.708 0.338 1.00 0.03 H HETATM 694 H GLY A 1 -10.543 8.598 -0.194 1.00 0.03 H HETATM 695 H GLY A 1 -7.972 8.939 -1.751 1.00 0.08 H HETATM 696 H GLY A 1 -10.039 6.784 -1.900 1.00 0.19 H HETATM 697 CB GLY A 1 -11.020 6.443 -4.434 1.00 0.08 C HETATM 698 OG GLY A 1 -11.695 7.546 -5.019 1.00 -0.39 O HETATM 699 H GLY A 1 -12.643 7.408 -4.958 1.00 0.21 H HETATM 700 H GLY A 1 -11.311 6.375 -3.386 1.00 0.06 H HETATM 701 H GLY A 1 -11.292 5.541 -4.981 1.00 0.06 H HETATM 702 H GLY A 1 -9.237 7.004 -5.489 1.00 0.08 H HETATM 703 H GLY A 1 -9.403 4.492 -4.162 1.00 0.19 H HETATM 704 CB GLY A 1 -6.163 3.888 -6.071 1.00 0.02 C HETATM 705 CG GLY A 1 -5.210 5.062 -6.173 1.00 -0.05 C HETATM 706 CD1 GLY A 1 -3.941 4.985 -5.628 1.00 -0.07 C HETATM 707 CE1 GLY A 1 -3.085 6.062 -5.659 1.00 -0.04 C HETATM 708 CZ GLY A 1 -3.488 7.241 -6.247 1.00 0.08 C HETATM 709 CE2 GLY A 1 -4.743 7.346 -6.804 1.00 -0.04 C HETATM 710 CD2 GLY A 1 -5.600 6.262 -6.761 1.00 -0.07 C HETATM 711 H GLY A 1 -6.596 6.348 -7.194 1.00 0.05 H HETATM 712 H GLY A 1 -5.058 8.277 -7.275 1.00 0.05 H HETATM 713 OH GLY A 1 -2.631 8.315 -6.279 1.00 -0.34 O HETATM 714 H GLY A 1 -1.805 8.077 -5.852 1.00 0.25 H HETATM 715 H GLY A 1 -2.091 5.982 -5.220 1.00 0.05 H HETATM 716 H GLY A 1 -3.613 4.054 -5.165 1.00 0.05 H HETATM 717 H GLY A 1 -6.906 3.990 -6.862 1.00 0.05 H HETATM 718 H GLY A 1 -5.578 2.973 -6.160 1.00 0.05 H HETATM 719 H GLY A 1 -6.194 3.616 -3.930 1.00 0.08 H HETATM 720 H GLY A 1 -8.146 2.307 -5.564 1.00 0.19 H HETATM 721 CB GLY A 1 -10.870 1.596 -3.538 1.00 -0.01 C HETATM 722 CG GLY A 1 -11.476 0.648 -2.559 1.00 -0.03 C HETATM 723 CD GLY A 1 -10.359 0.228 -1.650 1.00 0.04 C HETATM 724 H GLY A 1 -10.258 0.871 -0.775 1.00 0.05 H HETATM 725 H GLY A 1 -10.518 -0.755 -1.208 1.00 0.05 H HETATM 726 H GLY A 1 -11.921 -0.210 -3.062 1.00 0.03 H HETATM 727 H GLY A 1 -12.285 1.119 -2.001 1.00 0.03 H HETATM 728 H GLY A 1 -11.383 1.559 -4.499 1.00 0.03 H HETATM 729 H GLY A 1 -10.957 2.629 -3.200 1.00 0.03 H HETATM 730 H GLY A 1 -9.184 0.693 -4.624 1.00 0.08 H HETATM 731 CB GLY A 1 -6.852 -0.323 -0.187 1.00 -0.01 C HETATM 732 CG GLY A 1 -5.646 -1.189 -0.099 1.00 -0.03 C HETATM 733 CD GLY A 1 -6.153 -2.589 -0.181 1.00 0.04 C HETATM 734 H GLY A 1 -5.397 -3.308 -0.495 1.00 0.05 H HETATM 735 H GLY A 1 -6.458 -2.999 0.782 1.00 0.05 H HETATM 736 H GLY A 1 -5.098 -1.017 0.827 1.00 0.03 H HETATM 737 H GLY A 1 -4.940 -0.973 -0.901 1.00 0.03 H HETATM 738 H GLY A 1 -7.243 -0.084 0.802 1.00 0.03 H HETATM 739 H GLY A 1 -6.620 0.635 -0.652 1.00 0.03 H HETATM 740 H GLY A 1 -8.870 -1.194 -0.586 1.00 0.08 H HETATM 741 CB GLY A 1 -5.444 -4.595 -2.516 1.00 -0.01 C HETATM 742 CG GLY A 1 -5.445 -5.232 -3.877 1.00 -0.03 C HETATM 743 CD GLY A 1 -6.877 -5.239 -4.270 1.00 0.04 C HETATM 744 H GLY A 1 -7.234 -4.296 -4.684 1.00 0.05 H HETATM 745 H GLY A 1 -7.113 -5.912 -5.095 1.00 0.05 H HETATM 746 H GLY A 1 -5.015 -6.234 -3.864 1.00 0.03 H HETATM 747 H GLY A 1 -4.824 -4.687 -4.588 1.00 0.03 H HETATM 748 H GLY A 1 -4.737 -5.080 -1.843 1.00 0.03 H HETATM 749 H GLY A 1 -5.124 -3.554 -2.557 1.00 0.03 H HETATM 750 H GLY A 1 -6.981 -5.092 -0.980 1.00 0.08 H HETATM 751 CB GLY A 1 -10.112 -7.240 -4.511 1.00 -0.01 C HETATM 752 CG GLY A 1 -11.000 -8.372 -4.106 1.00 -0.03 C HETATM 753 CD GLY A 1 -10.096 -9.538 -3.839 1.00 0.04 C HETATM 754 H GLY A 1 -10.521 -10.258 -3.140 1.00 0.05 H HETATM 755 H GLY A 1 -9.914 -10.149 -4.723 1.00 0.05 H HETATM 756 H GLY A 1 -11.721 -8.605 -4.889 1.00 0.03 H HETATM 757 H GLY A 1 -11.584 -8.117 -3.221 1.00 0.03 H HETATM 758 H GLY A 1 -10.029 -7.171 -5.596 1.00 0.03 H HETATM 759 H GLY A 1 -10.516 -6.283 -4.181 1.00 0.03 H HETATM 760 H GLY A 1 -7.910 -7.447 -4.558 1.00 0.08 H HETATM 761 CB GLY A 1 -9.011 -11.138 -0.923 1.00 0.08 C HETATM 762 OG GLY A 1 -9.060 -12.513 -0.572 1.00 -0.39 O HETATM 763 H GLY A 1 -9.621 -12.626 0.199 1.00 0.21 H HETATM 764 H GLY A 1 -10.021 -10.799 -1.155 1.00 0.06 H HETATM 765 H GLY A 1 -8.596 -10.577 -0.086 1.00 0.06 H HETATM 766 H GLY A 1 -8.576 -11.441 -2.996 1.00 0.08 H HETATM 767 H GLY A 1 -6.434 -11.417 -0.932 1.00 0.19 H HETATM 768 CB GLY A 1 -3.724 -11.026 -2.628 1.00 -0.00 C HETATM 769 CG GLY A 1 -2.227 -11.283 -2.803 1.00 0.00 C HETATM 770 CD GLY A 1 -1.646 -12.278 -1.819 1.00 0.04 C HETATM 771 OE1 GLY A 1 -1.335 -11.888 -0.676 1.00 -0.57 O HETATM 772 OE2 GLY A 1 -1.456 -13.453 -2.204 1.00 -0.57 O HETATM 773 H GLY A 1 -1.717 -10.334 -2.638 1.00 0.04 H HETATM 774 H GLY A 1 -2.088 -11.700 -3.800 1.00 0.04 H HETATM 775 H GLY A 1 -3.832 -10.451 -1.709 1.00 0.03 H HETATM 776 H GLY A 1 -4.060 -10.532 -3.540 1.00 0.03 H HETATM 777 H GLY A 1 -4.553 -12.601 -1.424 1.00 0.08 H HETATM 778 H GLY A 1 -3.733 -13.159 -4.211 1.00 0.19 H HETATM 779 H GLY A 1 -4.125 -16.610 -3.659 1.00 0.11 H HETATM 780 H GLY A 1 -3.760 -15.313 -4.858 1.00 0.11 H HETATM 781 H GLY A 1 -1.810 -16.538 -4.234 1.00 0.20 H HETATM 782 H GLY A 1 -1.695 -14.951 -3.737 1.00 0.20 H HETATM 783 H GLY A 1 -2.032 -16.149 -2.629 1.00 0.20 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 572 573 781 782 783 CONECT 573 572 574 779 780 CONECT 574 573 575 576 CONECT 575 574 CONECT 576 574 577 778 CONECT 577 576 578 768 777 CONECT 578 577 579 580 CONECT 579 578 CONECT 580 578 581 767 CONECT 581 580 582 761 766 CONECT 582 581 583 584 CONECT 583 582 CONECT 584 582 585 753 CONECT 585 584 586 751 760 CONECT 586 585 587 588 CONECT 587 586 CONECT 588 586 589 743 CONECT 589 588 590 741 750 CONECT 590 589 591 592 CONECT 591 590 CONECT 592 590 593 733 CONECT 593 592 594 731 740 CONECT 594 593 595 596 CONECT 595 594 CONECT 596 594 597 723 CONECT 597 596 598 721 730 CONECT 598 597 599 600 CONECT 599 598 CONECT 600 598 601 720 CONECT 601 600 602 704 719 CONECT 602 601 603 604 CONECT 603 602 CONECT 604 602 605 703 CONECT 605 604 606 697 702 CONECT 606 605 607 608 CONECT 607 606 CONECT 608 606 609 696 CONECT 609 608 610 677 695 CONECT 610 609 611 612 CONECT 611 610 CONECT 612 610 613 676 CONECT 613 612 614 660 675 CONECT 614 613 615 616 CONECT 615 614 CONECT 616 614 617 652 CONECT 617 616 618 650 659 CONECT 618 617 619 620 CONECT 619 618 CONECT 620 618 621 649 CONECT 621 620 622 637 648 CONECT 622 621 623 624 CONECT 623 622 CONECT 624 622 625 636 CONECT 625 624 626 629 635 CONECT 626 625 627 628 CONECT 627 626 CONECT 628 626 CONECT 629 625 630 633 634 CONECT 630 629 631 632 CONECT 631 630 CONECT 632 630 CONECT 633 629 CONECT 634 629 CONECT 635 625 CONECT 636 624 CONECT 637 621 638 646 647 CONECT 638 637 639 644 645 CONECT 639 638 640 CONECT 640 639 641 642 643 CONECT 641 640 CONECT 642 640 CONECT 643 640 CONECT 644 638 CONECT 645 638 CONECT 646 637 CONECT 647 637 CONECT 648 621 CONECT 649 620 CONECT 650 617 651 657 658 CONECT 651 650 652 655 656 CONECT 652 616 651 653 654 CONECT 653 652 CONECT 654 652 CONECT 655 651 CONECT 656 651 CONECT 657 650 CONECT 658 650 CONECT 659 617 CONECT 660 613 661 673 674 CONECT 661 660 662 666 CONECT 662 661 663 672 CONECT 663 662 664 671 CONECT 664 663 665 669 CONECT 665 664 666 668 CONECT 666 661 665 667 CONECT 667 666 CONECT 668 665 CONECT 669 664 670 CONECT 670 669 CONECT 671 663 CONECT 672 662 CONECT 673 660 CONECT 674 660 CONECT 675 613 CONECT 676 612 CONECT 677 609 678 693 694 CONECT 678 677 679 691 692 CONECT 679 678 680 689 690 CONECT 680 679 681 688 CONECT 681 680 682 685 CONECT 682 681 683 684 CONECT 683 682 CONECT 684 682 CONECT 685 681 686 687 CONECT 686 685 CONECT 687 685 CONECT 688 680 CONECT 689 679 CONECT 690 679 CONECT 691 678 CONECT 692 678 CONECT 693 677 CONECT 694 677 CONECT 695 609 CONECT 696 608 CONECT 697 605 698 700 701 CONECT 698 697 699 CONECT 699 698 CONECT 700 697 CONECT 701 697 CONECT 702 605 CONECT 703 604 CONECT 704 601 705 717 718 CONECT 705 704 706 710 CONECT 706 705 707 716 CONECT 707 706 708 715 CONECT 708 707 709 713 CONECT 709 708 710 712 CONECT 710 705 709 711 CONECT 711 710 CONECT 712 709 CONECT 713 708 714 CONECT 714 713 CONECT 715 707 CONECT 716 706 CONECT 717 704 CONECT 718 704 CONECT 719 601 CONECT 720 600 CONECT 721 597 722 728 729 CONECT 722 721 723 726 727 CONECT 723 596 722 724 725 CONECT 724 723 CONECT 725 723 CONECT 726 722 CONECT 727 722 CONECT 728 721 CONECT 729 721 CONECT 730 597 CONECT 731 593 732 738 739 CONECT 732 731 733 736 737 CONECT 733 592 732 734 735 CONECT 734 733 CONECT 735 733 CONECT 736 732 CONECT 737 732 CONECT 738 731 CONECT 739 731 CONECT 740 593 CONECT 741 589 742 748 749 CONECT 742 741 743 746 747 CONECT 743 588 742 744 745 CONECT 744 743 CONECT 745 743 CONECT 746 742 CONECT 747 742 CONECT 748 741 CONECT 749 741 CONECT 750 589 CONECT 751 585 752 758 759 CONECT 752 751 753 756 757 CONECT 753 584 752 754 755 CONECT 754 753 CONECT 755 753 CONECT 756 752 CONECT 757 752 CONECT 758 751 CONECT 759 751 CONECT 760 585 CONECT 761 581 762 764 765 CONECT 762 761 763 CONECT 763 762 CONECT 764 761 CONECT 765 761 CONECT 766 581 CONECT 767 580 CONECT 768 577 769 775 776 CONECT 769 768 770 773 774 CONECT 770 769 771 772 CONECT 771 770 CONECT 772 770 CONECT 773 769 CONECT 774 769 CONECT 775 768 CONECT 776 768 CONECT 777 577 CONECT 778 576 CONECT 779 573 CONECT 780 573 CONECT 781 572 CONECT 782 572 CONECT 783 572 MASTER 0 0 0 0 0 0 0 0 782 1 216 3 END
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PDBbind
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1oj5
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PDBbind
14-mer
1oxg
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14-mer
1sfi
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PDBbind
14-mer
1t29
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PDBbind
14-mer
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PDBbind
14-mer
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1y19
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PDBbind
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2fci
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PDBbind
14-mer
2fx9
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PDBbind
14-mer
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PDBbind
14-mer
2jnw
RCSB PDB
PDBbind
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PDBbind
14-mer
2l6e
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PDBbind
14-mer
2l75
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PDBbind
14-mer
2lo6
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2loz
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PDBbind
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2n8t
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PDBbind
14-mer
2oi3
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PDBbind
14-mer
2w2u
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PDBbind
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2xl2
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2xl3
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2xrw
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2y8o
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PDBbind
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3d9k
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PDBbind
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3d9l
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3d9m
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PDBbind
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3rqe
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4ch2
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4ch8
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4ery
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PDBbind
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4erz
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4es0
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PDBbind
14-mer
4ewr
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4fi9
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4gly
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4gxl
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4hgc
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4i7b
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5aer
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PDBbind
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5ixf
RCSB PDB
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14-mer
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5ly2
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PDBbind
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PDBbind
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PDBbind
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Entry Information
PDB ID
2ltw
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Yorkie homolog
Ligand Name
14-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=59.8uM
Release Year
2012
Protein/NA Sequence
Check fasta file
Primary Reference
(2012) Structure Vol. 20: pp. 1726-1736
Ligand Properties
Formula
C
7
1
H
1
0
3
N
1
7
O
2
3
S
Molecular Weight
1594.740
Exact Mass
1593.710
No. of atoms
215
No. of bonds
221
Polar Surface Area
646.12
LOGP Value
-0.87 (
Computed with XLOGP3
)
-4.53 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 13
No. of Hydrogen Bond Acceptors: 23
No. of Rotatable Bonds: 54
No. of Nitrogen and Oxygen Atoms: 40
No. of Rings: 7
Canonical SMILES
CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)O)CO)Cc1ccc(cc1)O)CO)CCC[NH+]=C(N)N)Cc1ccc(cc1)O
InChI String
InChI=1S/C71H101N17O23S/c1-112-31-24-44(60(100)81-47(70(110)111)34-57(96)97)78-63(103)50-9-3-26-84(50)65(105)46(33-39-16-20-41(92)21-17-39)80-58(98)42(8-2-25-75-71(73)74)77-62(102)48(36-89)82-61(101)45(32-38-14-18-40(91)19-15-38)79-64(104)51-10-4-27-85(51)67(107)53-12-6-29-87(53)69(109)54-13-7-30-88(54)68(108)52-11-5-28-86(52)66(106)49(37-90)83-59(99)43(22-23-56(94)95)76-55(93)35-72/h14-21,42-54,89-92H,2-13,22-37,72H2,1H3,(H,76,93)(H,77,102)(H,78,103)(H,79,104)(H,80,98)(H,81,100)(H,82,101)(H,83,99)(H,94,95)(H,96,97)(H,110,111)(H4,73,74,75)/p+2/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O15105
P46937
Entrez Gene ID
NCBI Entrez Gene ID:
4092
10413
ASD
Information of known allosteric effects of PDB entries
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