Browse entries in the PDBbind-CN Database
HEADER 1YWI_COMPLEX COMPND 1YWI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 28 SER MET TRP THR GLU HIS LYS SER PRO ASP GLY ARG THR SEQRES 2 A 28 TYR TYR TYR ASN THR GLU THR LYS GLN SER THR TRP GLU SEQRES 3 A 28 LYS PRO HET PRO A 29 92 ATOM 1 N SER A 15 -8.825 -6.080 1.277 1.00 0.00 N ATOM 2 CA SER A 15 -9.217 -6.020 -0.129 1.00 0.00 C ATOM 3 C SER A 15 -9.059 -4.611 -0.686 1.00 0.00 C ATOM 4 O SER A 15 -9.019 -3.636 0.064 1.00 0.00 O ATOM 5 CB SER A 15 -10.664 -6.485 -0.301 1.00 0.00 C ATOM 6 OG SER A 15 -11.553 -5.674 0.445 1.00 0.00 O ATOM 7 HA SER A 15 -8.558 -6.686 -0.685 1.00 0.00 H ATOM 8 HB2 SER A 15 -10.750 -7.516 0.042 1.00 0.00 H ATOM 9 HB3 SER A 15 -10.933 -6.431 -1.356 1.00 0.00 H ATOM 10 HG SER A 15 -12.480 -5.997 0.315 1.00 0.00 H ATOM 11 HN3 SER A 15 -9.424 -5.435 1.831 1.00 0.00 H ATOM 12 HN2 SER A 15 -7.829 -5.796 1.370 1.00 0.00 H ATOM 13 HN1 SER A 15 -8.944 -7.052 1.628 1.00 0.00 H ATOM 14 N MET A 16 -8.966 -4.518 -2.010 1.00 0.00 N ATOM 15 CA MET A 16 -8.814 -3.234 -2.683 1.00 0.00 C ATOM 16 C MET A 16 -7.553 -2.510 -2.218 1.00 0.00 C ATOM 17 O MET A 16 -7.600 -1.674 -1.316 1.00 0.00 O ATOM 18 CB MET A 16 -10.047 -2.362 -2.438 1.00 0.00 C ATOM 19 CG MET A 16 -11.092 -2.465 -3.537 1.00 0.00 C ATOM 20 SD MET A 16 -11.718 -4.143 -3.745 1.00 0.00 S ATOM 21 CE MET A 16 -12.819 -3.922 -5.140 1.00 0.00 C ATOM 22 HA MET A 16 -8.717 -3.422 -3.752 1.00 0.00 H ATOM 23 HB2 MET A 16 -10.504 -2.668 -1.497 1.00 0.00 H ATOM 24 HB3 MET A 16 -9.726 -1.323 -2.364 1.00 0.00 H ATOM 25 HG2 MET A 16 -10.644 -2.140 -4.476 1.00 0.00 H ATOM 26 HG3 MET A 16 -11.926 -1.809 -3.288 1.00 0.00 H ATOM 27 HE1 MET A 16 -13.591 -3.197 -4.881 1.00 0.00 H ATOM 28 HE2 MET A 16 -12.250 -3.559 -5.996 1.00 0.00 H ATOM 29 HE3 MET A 16 -13.284 -4.876 -5.389 1.00 0.00 H ATOM 30 H MET A 16 -9.003 -5.386 -2.581 1.00 0.00 H ATOM 31 N TRP A 17 -6.427 -2.838 -2.847 1.00 0.00 N ATOM 32 CA TRP A 17 -5.150 -2.221 -2.505 1.00 0.00 C ATOM 33 C TRP A 17 -4.418 -1.755 -3.761 1.00 0.00 C ATOM 34 O TRP A 17 -4.732 -2.188 -4.870 1.00 0.00 O ATOM 35 CB TRP A 17 -4.255 -3.209 -1.752 1.00 0.00 C ATOM 36 CG TRP A 17 -4.916 -3.875 -0.586 1.00 0.00 C ATOM 37 CD1 TRP A 17 -5.760 -4.947 -0.625 1.00 0.00 C ATOM 38 CD2 TRP A 17 -4.775 -3.525 0.797 1.00 0.00 C ATOM 39 NE1 TRP A 17 -6.155 -5.285 0.647 1.00 0.00 N ATOM 40 CE2 TRP A 17 -5.565 -4.427 1.538 1.00 0.00 C ATOM 41 CE3 TRP A 17 -4.060 -2.537 1.484 1.00 0.00 C ATOM 42 CZ2 TRP A 17 -5.657 -4.371 2.924 1.00 0.00 C ATOM 43 CZ3 TRP A 17 -4.154 -2.484 2.863 1.00 0.00 C ATOM 44 CH2 TRP A 17 -4.947 -3.397 3.569 1.00 0.00 C ATOM 45 HA TRP A 17 -5.362 -1.362 -1.869 1.00 0.00 H ATOM 46 HB2 TRP A 17 -3.936 -3.982 -2.451 1.00 0.00 H ATOM 47 HB3 TRP A 17 -3.382 -2.669 -1.387 1.00 0.00 H ATOM 48 HE1 TRP A 17 -6.797 -6.065 0.893 1.00 0.00 H ATOM 49 HD1 TRP A 17 -6.075 -5.461 -1.533 1.00 0.00 H ATOM 50 HZ2 TRP A 17 -6.274 -5.079 3.477 1.00 0.00 H ATOM 51 HH2 TRP A 17 -4.999 -3.330 4.656 1.00 0.00 H ATOM 52 HZ3 TRP A 17 -3.602 -1.719 3.409 1.00 0.00 H ATOM 53 HE3 TRP A 17 -3.440 -1.822 0.942 1.00 0.00 H ATOM 54 H TRP A 17 -6.458 -3.553 -3.602 1.00 0.00 H ATOM 55 N THR A 18 -3.444 -0.872 -3.575 1.00 0.00 N ATOM 56 CA THR A 18 -2.646 -0.362 -4.684 1.00 0.00 C ATOM 57 C THR A 18 -1.164 -0.554 -4.390 1.00 0.00 C ATOM 58 O THR A 18 -0.726 -0.379 -3.252 1.00 0.00 O ATOM 59 CB THR A 18 -2.922 1.130 -4.954 1.00 0.00 C ATOM 60 OG1 THR A 18 -2.339 1.927 -3.919 1.00 0.00 O ATOM 61 CG2 THR A 18 -4.417 1.400 -5.027 1.00 0.00 C ATOM 62 HA THR A 18 -2.928 -0.925 -5.574 1.00 0.00 H ATOM 63 HB THR A 18 -2.475 1.393 -5.913 1.00 0.00 H ATOM 64 HG1 THR A 18 -2.734 1.674 -3.047 1.00 0.00 H ATOM 65 HG23 THR A 18 -4.857 0.791 -5.817 1.00 0.00 H ATOM 66 HG21 THR A 18 -4.878 1.147 -4.072 1.00 0.00 H ATOM 67 HG22 THR A 18 -4.584 2.455 -5.244 1.00 0.00 H ATOM 68 H THR A 18 -3.245 -0.535 -2.612 1.00 0.00 H ATOM 69 N GLU A 19 -0.394 -0.907 -5.414 1.00 0.00 N ATOM 70 CA GLU A 19 1.037 -1.136 -5.242 1.00 0.00 C ATOM 71 C GLU A 19 1.859 0.025 -5.792 1.00 0.00 C ATOM 72 O GLU A 19 1.763 0.370 -6.969 1.00 0.00 O ATOM 73 CB GLU A 19 1.451 -2.437 -5.934 1.00 0.00 C ATOM 74 CG GLU A 19 2.912 -2.801 -5.717 1.00 0.00 C ATOM 75 CD GLU A 19 3.325 -4.037 -6.490 1.00 0.00 C ATOM 76 OE1 GLU A 19 3.196 -5.152 -5.942 1.00 0.00 O ATOM 77 OE2 GLU A 19 3.779 -3.892 -7.645 1.00 0.00 O ATOM 78 HA GLU A 19 1.234 -1.214 -4.173 1.00 0.00 H ATOM 79 HB2 GLU A 19 0.832 -3.246 -5.547 1.00 0.00 H ATOM 80 HB3 GLU A 19 1.277 -2.329 -7.005 1.00 0.00 H ATOM 81 HG2 GLU A 19 3.532 -1.964 -6.039 1.00 0.00 H ATOM 82 HG3 GLU A 19 3.073 -2.983 -4.654 1.00 0.00 H ATOM 83 H GLU A 19 -0.819 -1.022 -6.356 1.00 0.00 H ATOM 84 N HIS A 20 2.672 0.621 -4.922 1.00 0.00 N ATOM 85 CA HIS A 20 3.528 1.736 -5.308 1.00 0.00 C ATOM 86 C HIS A 20 4.859 1.662 -4.569 1.00 0.00 C ATOM 87 O HIS A 20 4.946 1.090 -3.482 1.00 0.00 O ATOM 88 CB HIS A 20 2.836 3.071 -5.027 1.00 0.00 C ATOM 89 CG HIS A 20 1.781 3.418 -6.030 1.00 0.00 C ATOM 90 ND1 HIS A 20 2.064 3.981 -7.257 1.00 0.00 N ATOM 91 CD2 HIS A 20 0.434 3.276 -5.986 1.00 0.00 C ATOM 92 CE1 HIS A 20 0.940 4.171 -7.923 1.00 0.00 C ATOM 93 NE2 HIS A 20 -0.063 3.752 -7.175 1.00 0.00 N ATOM 94 HA HIS A 20 3.719 1.668 -6.379 1.00 0.00 H ATOM 95 HB2 HIS A 20 2.372 3.019 -4.042 1.00 0.00 H ATOM 96 HB3 HIS A 20 3.590 3.859 -5.032 1.00 0.00 H ATOM 97 HD2 HIS A 20 -0.146 2.862 -5.162 1.00 0.00 H ATOM 98 HE1 HIS A 20 0.855 4.601 -8.921 1.00 0.00 H ATOM 99 H HIS A 20 2.697 0.281 -3.939 1.00 0.00 H ATOM 100 N LYS A 21 5.897 2.244 -5.161 1.00 0.00 N ATOM 101 CA LYS A 21 7.225 2.222 -4.561 1.00 0.00 C ATOM 102 C LYS A 21 7.574 3.553 -3.900 1.00 0.00 C ATOM 103 O LYS A 21 7.835 4.544 -4.582 1.00 0.00 O ATOM 104 CB LYS A 21 8.273 1.884 -5.623 1.00 0.00 C ATOM 105 CG LYS A 21 9.692 1.822 -5.083 1.00 0.00 C ATOM 106 CD LYS A 21 10.694 1.520 -6.184 1.00 0.00 C ATOM 107 CE LYS A 21 12.121 1.534 -5.658 1.00 0.00 C ATOM 108 NZ LYS A 21 13.115 1.291 -6.739 1.00 0.00 N ATOM 109 HA LYS A 21 7.222 1.455 -3.786 1.00 0.00 H ATOM 110 HB2 LYS A 21 8.026 0.914 -6.054 1.00 0.00 H ATOM 111 HB3 LYS A 21 8.234 2.647 -6.401 1.00 0.00 H ATOM 112 HG2 LYS A 21 9.941 2.782 -4.630 1.00 0.00 H ATOM 113 HG3 LYS A 21 9.750 1.039 -4.327 1.00 0.00 H ATOM 114 HD2 LYS A 21 10.479 0.535 -6.599 1.00 0.00 H ATOM 115 HD3 LYS A 21 10.597 2.272 -6.967 1.00 0.00 H ATOM 116 HE2 LYS A 21 12.225 0.756 -4.902 1.00 0.00 H ATOM 117 HE3 LYS A 21 12.321 2.506 -5.207 1.00 0.00 H ATOM 118 HZ1 LYS A 21 12.936 0.362 -7.170 1.00 0.00 H ATOM 119 HZ2 LYS A 21 13.027 2.033 -7.462 1.00 0.00 H ATOM 120 HZ3 LYS A 21 14.074 1.309 -6.337 1.00 0.00 H ATOM 121 H LYS A 21 5.759 2.726 -6.072 1.00 0.00 H ATOM 122 N SER A 22 7.565 3.563 -2.566 1.00 0.00 N ATOM 123 CA SER A 22 7.909 4.752 -1.797 1.00 0.00 C ATOM 124 C SER A 22 9.154 5.425 -2.375 1.00 0.00 C ATOM 125 O SER A 22 10.169 4.763 -2.603 1.00 0.00 O ATOM 126 CB SER A 22 8.154 4.375 -0.332 1.00 0.00 C ATOM 127 OG SER A 22 8.674 5.472 0.397 1.00 0.00 O ATOM 128 HA SER A 22 7.076 5.453 -1.854 1.00 0.00 H ATOM 129 HB2 SER A 22 8.866 3.550 -0.291 1.00 0.00 H ATOM 130 HB3 SER A 22 7.212 4.063 0.118 1.00 0.00 H ATOM 131 HG SER A 22 8.822 5.201 1.338 1.00 0.00 H ATOM 132 H SER A 22 7.304 2.694 -2.058 1.00 0.00 H ATOM 133 N PRO A 23 9.085 6.756 -2.614 1.00 0.00 N ATOM 134 CA PRO A 23 10.200 7.529 -3.182 1.00 0.00 C ATOM 135 C PRO A 23 11.523 7.284 -2.471 1.00 0.00 C ATOM 136 O PRO A 23 12.576 7.245 -3.106 1.00 0.00 O ATOM 137 CB PRO A 23 9.756 8.980 -2.992 1.00 0.00 C ATOM 138 CG PRO A 23 8.270 8.920 -2.994 1.00 0.00 C ATOM 139 CD PRO A 23 7.912 7.613 -2.342 1.00 0.00 C ATOM 140 HA PRO A 23 10.390 7.251 -4.219 1.00 0.00 H ATOM 141 HD3 PRO A 23 7.763 7.741 -1.270 1.00 0.00 H ATOM 142 HD2 PRO A 23 7.010 7.191 -2.785 1.00 0.00 H ATOM 143 HG3 PRO A 23 7.890 8.952 -4.015 1.00 0.00 H ATOM 144 HG2 PRO A 23 7.855 9.754 -2.427 1.00 0.00 H ATOM 145 HB2 PRO A 23 10.124 9.375 -2.045 1.00 0.00 H ATOM 146 HB3 PRO A 23 10.118 9.604 -3.810 1.00 0.00 H ATOM 147 N ASP A 24 11.469 7.130 -1.151 1.00 0.00 N ATOM 148 CA ASP A 24 12.674 6.885 -0.366 1.00 0.00 C ATOM 149 C ASP A 24 13.385 5.632 -0.866 1.00 0.00 C ATOM 150 O ASP A 24 14.603 5.502 -0.741 1.00 0.00 O ATOM 151 CB ASP A 24 12.325 6.736 1.117 1.00 0.00 C ATOM 152 CG ASP A 24 11.636 7.966 1.675 1.00 0.00 C ATOM 153 OD1 ASP A 24 10.389 8.024 1.622 1.00 0.00 O ATOM 154 OD2 ASP A 24 12.344 8.871 2.167 1.00 0.00 O ATOM 155 HA ASP A 24 13.342 7.738 -0.483 1.00 0.00 H ATOM 156 HB2 ASP A 24 11.663 5.879 1.237 1.00 0.00 H ATOM 157 HB3 ASP A 24 13.244 6.564 1.678 1.00 0.00 H ATOM 158 H ASP A 24 10.549 7.185 -0.669 1.00 0.00 H ATOM 159 N GLY A 25 12.607 4.713 -1.432 1.00 0.00 N ATOM 160 CA GLY A 25 13.163 3.479 -1.953 1.00 0.00 C ATOM 161 C GLY A 25 12.567 2.265 -1.277 1.00 0.00 C ATOM 162 O GLY A 25 13.259 1.274 -1.036 1.00 0.00 O ATOM 163 HA3 GLY A 25 14.241 3.481 -1.790 1.00 0.00 H ATOM 164 HA2 GLY A 25 12.959 3.424 -3.022 1.00 0.00 H ATOM 165 H GLY A 25 11.583 4.882 -1.502 1.00 0.00 H ATOM 166 N ARG A 26 11.274 2.342 -0.980 1.00 0.00 N ATOM 167 CA ARG A 26 10.575 1.251 -0.307 1.00 0.00 C ATOM 168 C ARG A 26 9.323 0.851 -1.078 1.00 0.00 C ATOM 169 O ARG A 26 8.903 1.551 -1.995 1.00 0.00 O ATOM 170 CB ARG A 26 10.186 1.665 1.115 1.00 0.00 C ATOM 171 CG ARG A 26 11.169 2.616 1.779 1.00 0.00 C ATOM 172 CD ARG A 26 12.518 1.957 2.023 1.00 0.00 C ATOM 173 NE ARG A 26 12.410 0.788 2.890 1.00 0.00 N ATOM 174 CZ ARG A 26 13.437 0.260 3.548 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.645 0.797 3.444 1.00 0.00 N ATOM 176 NH2 ARG A 26 13.257 -0.810 4.313 1.00 0.00 N ATOM 177 HA ARG A 26 11.250 0.397 -0.264 1.00 0.00 H ATOM 178 HB2 ARG A 26 9.212 2.153 1.075 1.00 0.00 H ATOM 179 HB3 ARG A 26 10.115 0.765 1.726 1.00 0.00 H ATOM 180 HG2 ARG A 26 11.311 3.483 1.134 1.00 0.00 H ATOM 181 HG3 ARG A 26 10.756 2.939 2.735 1.00 0.00 H ATOM 182 HD2 ARG A 26 13.184 2.682 2.491 1.00 0.00 H ATOM 183 HD3 ARG A 26 12.936 1.647 1.065 1.00 0.00 H ATOM 184 HE ARG A 26 11.476 0.343 2.999 1.00 0.00 H ATOM 185 HH12 ARG A 26 15.446 0.380 3.961 1.00 0.00 H ATOM 186 HH11 ARG A 26 14.792 1.635 2.846 1.00 0.00 H ATOM 187 HH22 ARG A 26 14.061 -1.223 4.828 1.00 0.00 H ATOM 188 HH21 ARG A 26 12.312 -1.236 4.398 1.00 0.00 H ATOM 189 H ARG A 26 10.746 3.202 -1.233 1.00 0.00 H ATOM 190 N THR A 27 8.746 -0.291 -0.720 1.00 0.00 N ATOM 191 CA THR A 27 7.530 -0.770 -1.368 1.00 0.00 C ATOM 192 C THR A 27 6.329 -0.592 -0.443 1.00 0.00 C ATOM 193 O THR A 27 6.154 -1.350 0.512 1.00 0.00 O ATOM 194 CB THR A 27 7.649 -2.254 -1.764 1.00 0.00 C ATOM 195 OG1 THR A 27 8.784 -2.443 -2.617 1.00 0.00 O ATOM 196 CG2 THR A 27 6.390 -2.730 -2.474 1.00 0.00 C ATOM 197 HA THR A 27 7.389 -0.179 -2.273 1.00 0.00 H ATOM 198 HB THR A 27 7.776 -2.840 -0.854 1.00 0.00 H ATOM 199 HG1 THR A 27 8.853 -3.399 -2.866 1.00 0.00 H ATOM 200 HG23 THR A 27 5.529 -2.584 -1.821 1.00 0.00 H ATOM 201 HG21 THR A 27 6.253 -2.157 -3.391 1.00 0.00 H ATOM 202 HG22 THR A 27 6.489 -3.788 -2.716 1.00 0.00 H ATOM 203 H THR A 27 9.172 -0.858 0.041 1.00 0.00 H ATOM 204 N TYR A 28 5.500 0.412 -0.729 1.00 0.00 N ATOM 205 CA TYR A 28 4.326 0.684 0.094 1.00 0.00 C ATOM 206 C TYR A 28 3.032 0.387 -0.660 1.00 0.00 C ATOM 207 O TYR A 28 3.019 0.300 -1.888 1.00 0.00 O ATOM 208 CB TYR A 28 4.340 2.142 0.578 1.00 0.00 C ATOM 209 CG TYR A 28 3.735 3.136 -0.395 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.508 3.734 -1.383 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.390 3.484 -0.314 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.959 4.646 -2.265 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.834 4.397 -1.192 1.00 0.00 C ATOM 214 CZ TYR A 28 2.621 4.975 -2.164 1.00 0.00 C ATOM 215 OH TYR A 28 2.071 5.885 -3.041 1.00 0.00 O ATOM 216 HA TYR A 28 4.366 0.022 0.959 1.00 0.00 H ATOM 217 HB3 TYR A 28 5.375 2.430 0.759 1.00 0.00 H ATOM 218 HB2 TYR A 28 3.780 2.196 1.512 1.00 0.00 H ATOM 219 HD2 TYR A 28 1.764 3.030 0.454 1.00 0.00 H ATOM 220 HE2 TYR A 28 0.778 4.658 -1.115 1.00 0.00 H ATOM 221 HE1 TYR A 28 4.579 5.103 -3.036 1.00 0.00 H ATOM 222 HD1 TYR A 28 5.565 3.480 -1.464 1.00 0.00 H ATOM 223 HH TYR A 28 1.711 6.655 -2.533 1.00 0.00 H ATOM 224 H TYR A 28 5.694 1.013 -1.555 1.00 0.00 H ATOM 225 N TYR A 29 1.947 0.231 0.093 1.00 0.00 N ATOM 226 CA TYR A 29 0.639 -0.051 -0.487 1.00 0.00 C ATOM 227 C TYR A 29 -0.416 0.897 0.070 1.00 0.00 C ATOM 228 O TYR A 29 -0.334 1.321 1.222 1.00 0.00 O ATOM 229 CB TYR A 29 0.231 -1.499 -0.204 1.00 0.00 C ATOM 230 CG TYR A 29 1.089 -2.529 -0.905 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.354 -2.849 -0.428 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.632 -3.181 -2.041 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.138 -3.793 -1.065 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.410 -4.126 -2.685 1.00 0.00 C ATOM 235 CZ TYR A 29 2.660 -4.428 -2.192 1.00 0.00 C ATOM 236 OH TYR A 29 3.438 -5.368 -2.829 1.00 0.00 O ATOM 237 HA TYR A 29 0.709 0.097 -1.565 1.00 0.00 H ATOM 238 HB3 TYR A 29 -0.801 -1.634 -0.528 1.00 0.00 H ATOM 239 HB2 TYR A 29 0.298 -1.670 0.870 1.00 0.00 H ATOM 240 HD2 TYR A 29 -0.357 -2.944 -2.433 1.00 0.00 H ATOM 241 HE2 TYR A 29 1.036 -4.629 -3.577 1.00 0.00 H ATOM 242 HE1 TYR A 29 4.128 -4.034 -0.679 1.00 0.00 H ATOM 243 HD1 TYR A 29 2.734 -2.348 0.462 1.00 0.00 H ATOM 244 HH TYR A 29 3.609 -5.077 -3.760 1.00 0.00 H ATOM 245 H TYR A 29 2.034 0.313 1.126 1.00 0.00 H ATOM 246 N TYR A 30 -1.404 1.229 -0.755 1.00 0.00 N ATOM 247 CA TYR A 30 -2.479 2.124 -0.337 1.00 0.00 C ATOM 248 C TYR A 30 -3.831 1.423 -0.440 1.00 0.00 C ATOM 249 O TYR A 30 -4.217 0.946 -1.509 1.00 0.00 O ATOM 250 CB TYR A 30 -2.471 3.401 -1.189 1.00 0.00 C ATOM 251 CG TYR A 30 -3.676 4.300 -0.982 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.849 4.093 -1.695 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.636 5.358 -0.079 1.00 0.00 C ATOM 254 CE1 TYR A 30 -5.950 4.909 -1.517 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.733 6.180 0.105 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.887 5.952 -0.616 1.00 0.00 C ATOM 257 OH TYR A 30 -6.978 6.770 -0.435 1.00 0.00 O ATOM 258 HA TYR A 30 -2.314 2.400 0.705 1.00 0.00 H ATOM 259 HB3 TYR A 30 -2.438 3.110 -2.239 1.00 0.00 H ATOM 260 HB2 TYR A 30 -1.574 3.970 -0.943 1.00 0.00 H ATOM 261 HD2 TYR A 30 -2.726 5.542 0.492 1.00 0.00 H ATOM 262 HE2 TYR A 30 -4.686 7.004 0.817 1.00 0.00 H ATOM 263 HE1 TYR A 30 -6.863 4.730 -2.085 1.00 0.00 H ATOM 264 HD1 TYR A 30 -4.903 3.271 -2.409 1.00 0.00 H ATOM 265 HH TYR A 30 -7.715 6.470 -1.024 1.00 0.00 H ATOM 266 H TYR A 30 -1.411 0.842 -1.720 1.00 0.00 H ATOM 267 N ASN A 31 -4.544 1.360 0.681 1.00 0.00 N ATOM 268 CA ASN A 31 -5.853 0.720 0.722 1.00 0.00 C ATOM 269 C ASN A 31 -6.924 1.648 0.158 1.00 0.00 C ATOM 270 O ASN A 31 -7.215 2.697 0.733 1.00 0.00 O ATOM 271 CB ASN A 31 -6.205 0.329 2.159 1.00 0.00 C ATOM 272 CG ASN A 31 -7.477 -0.491 2.242 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.563 0.047 2.447 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.348 -1.801 2.081 1.00 0.00 N ATOM 275 HA ASN A 31 -5.814 -0.179 0.107 1.00 0.00 H ATOM 276 HB2 ASN A 31 -5.384 -0.256 2.574 1.00 0.00 H ATOM 277 HB3 ASN A 31 -6.335 1.238 2.747 1.00 0.00 H ATOM 278 HD22 ASN A 31 -6.409 -2.214 1.909 1.00 0.00 H ATOM 279 HD21 ASN A 31 -8.186 -2.415 2.126 1.00 0.00 H ATOM 280 H ASN A 31 -4.157 1.778 1.551 1.00 0.00 H ATOM 281 N THR A 32 -7.506 1.253 -0.971 1.00 0.00 N ATOM 282 CA THR A 32 -8.539 2.053 -1.619 1.00 0.00 C ATOM 283 C THR A 32 -9.936 1.638 -1.157 1.00 0.00 C ATOM 284 O THR A 32 -10.941 2.106 -1.693 1.00 0.00 O ATOM 285 CB THR A 32 -8.449 1.944 -3.155 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.481 2.730 -3.766 1.00 0.00 O ATOM 287 CG2 THR A 32 -8.573 0.497 -3.607 1.00 0.00 C ATOM 288 HA THR A 32 -8.368 3.090 -1.329 1.00 0.00 H ATOM 289 HB THR A 32 -7.474 2.321 -3.464 1.00 0.00 H ATOM 290 HG1 THR A 32 -10.366 2.400 -3.468 1.00 0.00 H ATOM 291 HG23 THR A 32 -7.787 -0.097 -3.140 1.00 0.00 H ATOM 292 HG21 THR A 32 -9.548 0.108 -3.312 1.00 0.00 H ATOM 293 HG22 THR A 32 -8.473 0.447 -4.691 1.00 0.00 H ATOM 294 H THR A 32 -7.217 0.352 -1.402 1.00 0.00 H ATOM 295 N GLU A 33 -9.989 0.761 -0.159 1.00 0.00 N ATOM 296 CA GLU A 33 -11.261 0.293 0.383 1.00 0.00 C ATOM 297 C GLU A 33 -11.692 1.173 1.551 1.00 0.00 C ATOM 298 O GLU A 33 -12.884 1.375 1.789 1.00 0.00 O ATOM 299 CB GLU A 33 -11.142 -1.162 0.843 1.00 0.00 C ATOM 300 CG GLU A 33 -12.447 -1.750 1.355 1.00 0.00 C ATOM 301 CD GLU A 33 -13.519 -1.808 0.285 1.00 0.00 C ATOM 302 OE1 GLU A 33 -13.587 -2.828 -0.432 1.00 0.00 O ATOM 303 OE2 GLU A 33 -14.291 -0.833 0.163 1.00 0.00 O ATOM 304 HA GLU A 33 -12.014 0.353 -0.403 1.00 0.00 H ATOM 305 HB2 GLU A 33 -10.801 -1.763 -0.000 1.00 0.00 H ATOM 306 HB3 GLU A 33 -10.405 -1.211 1.644 1.00 0.00 H ATOM 307 HG2 GLU A 33 -12.257 -2.761 1.715 1.00 0.00 H ATOM 308 HG3 GLU A 33 -12.808 -1.134 2.179 1.00 0.00 H ATOM 309 H GLU A 33 -9.102 0.399 0.246 1.00 0.00 H ATOM 310 N THR A 34 -10.705 1.691 2.271 1.00 0.00 N ATOM 311 CA THR A 34 -10.951 2.557 3.416 1.00 0.00 C ATOM 312 C THR A 34 -10.294 3.915 3.196 1.00 0.00 C ATOM 313 O THR A 34 -10.574 4.883 3.906 1.00 0.00 O ATOM 314 CB THR A 34 -10.404 1.929 4.713 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.972 0.628 4.906 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.713 2.800 5.923 1.00 0.00 C ATOM 317 HA THR A 34 -12.029 2.683 3.516 1.00 0.00 H ATOM 318 HB THR A 34 -9.322 1.848 4.613 1.00 0.00 H ATOM 319 HG1 THR A 34 -10.615 0.234 5.741 1.00 0.00 H ATOM 320 HG23 THR A 34 -10.281 3.790 5.776 1.00 0.00 H ATOM 321 HG21 THR A 34 -11.793 2.887 6.040 1.00 0.00 H ATOM 322 HG22 THR A 34 -10.285 2.344 6.816 1.00 0.00 H ATOM 323 H THR A 34 -9.723 1.471 2.009 1.00 0.00 H ATOM 324 N LYS A 35 -9.416 3.964 2.193 1.00 0.00 N ATOM 325 CA LYS A 35 -8.695 5.183 1.835 1.00 0.00 C ATOM 326 C LYS A 35 -7.639 5.513 2.878 1.00 0.00 C ATOM 327 O LYS A 35 -7.691 6.556 3.530 1.00 0.00 O ATOM 328 CB LYS A 35 -9.657 6.361 1.655 1.00 0.00 C ATOM 329 CG LYS A 35 -10.800 6.068 0.696 1.00 0.00 C ATOM 330 CD LYS A 35 -11.704 7.278 0.510 1.00 0.00 C ATOM 331 CE LYS A 35 -12.413 7.655 1.801 1.00 0.00 C ATOM 332 NZ LYS A 35 -13.294 6.560 2.292 1.00 0.00 N ATOM 333 HA LYS A 35 -8.195 5.005 0.883 1.00 0.00 H ATOM 334 HB2 LYS A 35 -10.078 6.615 2.628 1.00 0.00 H ATOM 335 HB3 LYS A 35 -9.094 7.212 1.272 1.00 0.00 H ATOM 336 HG2 LYS A 35 -10.386 5.784 -0.271 1.00 0.00 H ATOM 337 HG3 LYS A 35 -11.391 5.243 1.093 1.00 0.00 H ATOM 338 HD2 LYS A 35 -11.100 8.123 0.179 1.00 0.00 H ATOM 339 HD3 LYS A 35 -12.451 7.047 -0.249 1.00 0.00 H ATOM 340 HE2 LYS A 35 -13.020 8.543 1.624 1.00 0.00 H ATOM 341 HE3 LYS A 35 -11.665 7.874 2.563 1.00 0.00 H ATOM 342 HZ1 LYS A 35 -14.016 6.349 1.574 1.00 0.00 H ATOM 343 HZ2 LYS A 35 -12.722 5.710 2.471 1.00 0.00 H ATOM 344 HZ3 LYS A 35 -13.758 6.859 3.174 1.00 0.00 H ATOM 345 H LYS A 35 -9.238 3.099 1.644 1.00 0.00 H ATOM 346 N GLN A 36 -6.677 4.612 3.023 1.00 0.00 N ATOM 347 CA GLN A 36 -5.596 4.790 3.981 1.00 0.00 C ATOM 348 C GLN A 36 -4.283 4.272 3.408 1.00 0.00 C ATOM 349 O GLN A 36 -4.273 3.503 2.447 1.00 0.00 O ATOM 350 CB GLN A 36 -5.919 4.057 5.282 1.00 0.00 C ATOM 351 CG GLN A 36 -6.202 2.577 5.089 1.00 0.00 C ATOM 352 CD GLN A 36 -6.510 1.870 6.394 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.001 2.244 7.450 1.00 0.00 O ATOM 354 NE2 GLN A 36 -7.348 0.842 6.328 1.00 0.00 N ATOM 355 HA GLN A 36 -5.492 5.855 4.188 1.00 0.00 H ATOM 356 HB2 GLN A 36 -5.070 4.161 5.957 1.00 0.00 H ATOM 357 HB3 GLN A 36 -6.797 4.521 5.731 1.00 0.00 H ATOM 358 HG2 GLN A 36 -7.057 2.468 4.422 1.00 0.00 H ATOM 359 HG3 GLN A 36 -5.328 2.110 4.636 1.00 0.00 H ATOM 360 HE22 GLN A 36 -7.755 0.561 5.413 1.00 0.00 H ATOM 361 HE21 GLN A 36 -7.598 0.318 7.191 1.00 0.00 H ATOM 362 H GLN A 36 -6.696 3.754 2.436 1.00 0.00 H ATOM 363 N SER A 37 -3.177 4.700 4.003 1.00 0.00 N ATOM 364 CA SER A 37 -1.856 4.278 3.556 1.00 0.00 C ATOM 365 C SER A 37 -1.269 3.257 4.523 1.00 0.00 C ATOM 366 O SER A 37 -1.384 3.405 5.740 1.00 0.00 O ATOM 367 CB SER A 37 -0.930 5.489 3.438 1.00 0.00 C ATOM 368 OG SER A 37 -1.521 6.507 2.650 1.00 0.00 O ATOM 369 HA SER A 37 -1.951 3.811 2.576 1.00 0.00 H ATOM 370 HB2 SER A 37 0.006 5.178 2.975 1.00 0.00 H ATOM 371 HB3 SER A 37 -0.728 5.882 4.435 1.00 0.00 H ATOM 372 HG SER A 37 -0.902 7.277 2.590 1.00 0.00 H ATOM 373 H SER A 37 -3.255 5.353 4.809 1.00 0.00 H ATOM 374 N THR A 38 -0.639 2.221 3.977 1.00 0.00 N ATOM 375 CA THR A 38 -0.051 1.171 4.800 1.00 0.00 C ATOM 376 C THR A 38 1.302 0.715 4.258 1.00 0.00 C ATOM 377 O THR A 38 1.583 0.844 3.065 1.00 0.00 O ATOM 378 CB THR A 38 -0.993 -0.044 4.898 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.492 -0.975 5.864 1.00 0.00 O ATOM 380 CG2 THR A 38 -1.130 -0.734 3.549 1.00 0.00 C ATOM 381 HA THR A 38 0.098 1.597 5.792 1.00 0.00 H ATOM 382 HB THR A 38 -1.975 0.311 5.209 1.00 0.00 H ATOM 383 HG1 THR A 38 -1.103 -1.752 5.920 1.00 0.00 H ATOM 384 HG23 THR A 38 -1.511 -0.023 2.816 1.00 0.00 H ATOM 385 HG21 THR A 38 -0.154 -1.100 3.229 1.00 0.00 H ATOM 386 HG22 THR A 38 -1.822 -1.571 3.639 1.00 0.00 H ATOM 387 H THR A 38 -0.564 2.158 2.942 1.00 0.00 H ATOM 388 N TRP A 39 2.132 0.175 5.148 1.00 0.00 N ATOM 389 CA TRP A 39 3.458 -0.312 4.776 1.00 0.00 C ATOM 390 C TRP A 39 3.482 -1.832 4.719 1.00 0.00 C ATOM 391 O TRP A 39 2.850 -2.504 5.535 1.00 0.00 O ATOM 392 CB TRP A 39 4.512 0.164 5.782 1.00 0.00 C ATOM 393 CG TRP A 39 4.940 1.587 5.607 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.621 2.648 6.404 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.792 2.098 4.580 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.217 3.792 5.928 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.944 3.478 4.807 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.439 1.518 3.484 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.718 4.286 3.979 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.209 2.321 2.665 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.342 3.690 2.916 1.00 0.00 C ATOM 402 HA TRP A 39 3.689 0.089 3.789 1.00 0.00 H ATOM 403 HB2 TRP A 39 4.100 0.053 6.785 1.00 0.00 H ATOM 404 HB3 TRP A 39 5.392 -0.471 5.680 1.00 0.00 H ATOM 405 HE1 TRP A 39 5.131 4.739 6.348 1.00 0.00 H ATOM 406 HD1 TRP A 39 3.986 2.596 7.289 1.00 0.00 H ATOM 407 HZ2 TRP A 39 6.823 5.354 4.170 1.00 0.00 H ATOM 408 HH2 TRP A 39 7.956 4.296 2.250 1.00 0.00 H ATOM 409 HZ3 TRP A 39 7.721 1.880 1.810 1.00 0.00 H ATOM 410 HE3 TRP A 39 6.338 0.452 3.280 1.00 0.00 H ATOM 411 H TRP A 39 1.827 0.097 6.139 1.00 0.00 H ATOM 412 N GLU A 40 4.222 -2.363 3.750 1.00 0.00 N ATOM 413 CA GLU A 40 4.355 -3.804 3.574 1.00 0.00 C ATOM 414 C GLU A 40 3.014 -4.459 3.248 1.00 0.00 C ATOM 415 O GLU A 40 1.958 -4.011 3.698 1.00 0.00 O ATOM 416 CB GLU A 40 4.952 -4.439 4.832 1.00 0.00 C ATOM 417 CG GLU A 40 5.322 -5.904 4.661 1.00 0.00 C ATOM 418 CD GLU A 40 6.394 -6.115 3.609 1.00 0.00 C ATOM 419 OE1 GLU A 40 7.590 -6.065 3.964 1.00 0.00 O ATOM 420 OE2 GLU A 40 6.038 -6.327 2.431 1.00 0.00 O ATOM 421 HA GLU A 40 5.025 -3.971 2.730 1.00 0.00 H ATOM 422 HB2 GLU A 40 5.851 -3.886 5.103 1.00 0.00 H ATOM 423 HB3 GLU A 40 4.222 -4.360 5.637 1.00 0.00 H ATOM 424 HG2 GLU A 40 5.688 -6.286 5.614 1.00 0.00 H ATOM 425 HG3 GLU A 40 4.430 -6.458 4.367 1.00 0.00 H ATOM 426 H GLU A 40 4.723 -1.729 3.096 1.00 0.00 H ATOM 427 N LYS A 41 3.076 -5.517 2.451 1.00 0.00 N ATOM 428 CA LYS A 41 1.884 -6.263 2.051 1.00 0.00 C ATOM 429 C LYS A 41 1.040 -6.633 3.273 1.00 0.00 C ATOM 430 O LYS A 41 1.566 -7.139 4.265 1.00 0.00 O ATOM 431 CB LYS A 41 2.288 -7.534 1.300 1.00 0.00 C ATOM 432 CG LYS A 41 3.098 -7.268 0.040 1.00 0.00 C ATOM 433 CD LYS A 41 3.631 -8.559 -0.565 1.00 0.00 C ATOM 434 CE LYS A 41 4.687 -9.201 0.322 1.00 0.00 C ATOM 435 NZ LYS A 41 5.260 -10.431 -0.291 1.00 0.00 N ATOM 436 HA LYS A 41 1.288 -5.629 1.395 1.00 0.00 H ATOM 437 HB2 LYS A 41 2.885 -8.154 1.969 1.00 0.00 H ATOM 438 HB3 LYS A 41 1.382 -8.071 1.020 1.00 0.00 H ATOM 439 HG2 LYS A 41 2.462 -6.770 -0.692 1.00 0.00 H ATOM 440 HG3 LYS A 41 3.938 -6.620 0.289 1.00 0.00 H ATOM 441 HD2 LYS A 41 2.804 -9.258 -0.693 1.00 0.00 H ATOM 442 HD3 LYS A 41 4.072 -8.338 -1.537 1.00 0.00 H ATOM 443 HE2 LYS A 41 4.232 -9.463 1.277 1.00 0.00 H ATOM 444 HE3 LYS A 41 5.491 -8.483 0.488 1.00 0.00 H ATOM 445 HZ1 LYS A 41 4.501 -11.125 -0.447 1.00 0.00 H ATOM 446 HZ2 LYS A 41 5.703 -10.190 -1.200 1.00 0.00 H ATOM 447 HZ3 LYS A 41 5.975 -10.835 0.348 1.00 0.00 H ATOM 448 H LYS A 41 4.004 -5.827 2.098 1.00 0.00 H ATOM 449 N PRO A 42 -0.285 -6.390 3.217 1.00 0.00 N ATOM 450 CA PRO A 42 -1.190 -6.697 4.327 1.00 0.00 C ATOM 451 C PRO A 42 -1.588 -8.168 4.376 1.00 0.00 C ATOM 452 O PRO A 42 -1.677 -8.757 5.454 1.00 0.00 O ATOM 453 CB PRO A 42 -2.405 -5.828 4.023 1.00 0.00 C ATOM 454 CG PRO A 42 -2.439 -5.739 2.535 1.00 0.00 C ATOM 455 CD PRO A 42 -1.006 -5.793 2.072 1.00 0.00 C ATOM 456 HA PRO A 42 -0.729 -6.503 5.296 1.00 0.00 H ATOM 457 HD3 PRO A 42 -0.908 -6.417 1.184 1.00 0.00 H ATOM 458 HD2 PRO A 42 -0.630 -4.793 1.855 1.00 0.00 H ATOM 459 HG3 PRO A 42 -2.901 -4.802 2.224 1.00 0.00 H ATOM 460 HG2 PRO A 42 -3.001 -6.575 2.120 1.00 0.00 H ATOM 461 HB2 PRO A 42 -3.315 -6.292 4.402 1.00 0.00 H ATOM 462 HB3 PRO A 42 -2.292 -4.838 4.466 1.00 0.00 H TER 463 PRO A 42 HETATM 464 N PRO A 1 -2.466 10.045 -7.585 1.00 0.25 N HETATM 465 CA PRO A 1 -1.627 9.057 -6.907 1.00 0.07 C HETATM 466 C PRO A 1 -1.907 9.006 -5.406 1.00 0.23 C HETATM 467 O PRO A 1 -2.261 10.018 -4.802 1.00 -0.39 O HETATM 468 N PRO A 1 -1.747 7.822 -4.780 1.00 -0.25 N HETATM 469 CA PRO A 1 -1.995 7.649 -3.346 1.00 0.13 C HETATM 470 C PRO A 1 -0.852 8.175 -2.480 1.00 0.21 C HETATM 471 O PRO A 1 0.311 8.134 -2.887 1.00 -0.39 O HETATM 472 N PRO A 1 -1.164 8.666 -1.263 1.00 -0.25 N HETATM 473 CA PRO A 1 -0.163 9.200 -0.344 1.00 0.13 C HETATM 474 C PRO A 1 0.604 8.093 0.366 1.00 0.20 C HETATM 475 O PRO A 1 0.064 7.016 0.619 1.00 -0.39 O HETATM 476 N PRO A 1 1.865 8.361 0.681 1.00 -0.26 N HETATM 477 CA PRO A 1 2.700 7.381 1.362 1.00 0.13 C HETATM 478 C PRO A 1 2.376 7.339 2.860 1.00 0.21 C HETATM 479 O PRO A 1 2.041 8.365 3.454 1.00 -0.39 O HETATM 480 N PRO A 1 2.472 6.151 3.494 1.00 -0.25 N HETATM 481 CA PRO A 1 2.218 5.987 4.923 1.00 0.13 C HETATM 482 C PRO A 1 3.415 6.427 5.763 1.00 0.21 C HETATM 483 O PRO A 1 4.556 6.326 5.315 1.00 -0.39 O HETATM 484 N PRO A 1 3.179 6.928 6.988 1.00 -0.26 N HETATM 485 CA PRO A 1 4.261 7.364 7.874 1.00 0.10 C HETATM 486 C PRO A 1 5.105 6.191 8.367 1.00 0.06 C HETATM 487 O PRO A 1 6.088 5.844 7.678 1.00 -0.57 O HETATM 488 OXT PRO A 1 4.776 5.629 9.432 1.00 -0.57 O HETATM 489 CB PRO A 1 3.534 8.035 9.052 1.00 -0.02 C HETATM 490 CG PRO A 1 2.123 8.217 8.599 1.00 -0.03 C HETATM 491 CD PRO A 1 1.861 7.124 7.607 1.00 0.04 C HETATM 492 H47 PRO A 1 1.518 6.207 8.108 1.00 0.05 H HETATM 493 H48 PRO A 1 1.115 7.436 6.861 1.00 0.05 H HETATM 494 H45 PRO A 1 1.998 9.201 8.124 1.00 0.03 H HETATM 495 H46 PRO A 1 1.434 8.131 9.452 1.00 0.03 H HETATM 496 H43 PRO A 1 3.992 9.008 9.282 1.00 0.03 H HETATM 497 H44 PRO A 1 3.571 7.392 9.944 1.00 0.03 H HETATM 498 H42 PRO A 1 4.912 8.085 7.357 1.00 0.07 H HETATM 499 CB PRO A 1 1.964 4.482 5.095 1.00 -0.01 C HETATM 500 CG PRO A 1 2.066 3.880 3.727 1.00 -0.03 C HETATM 501 CD PRO A 1 2.810 4.866 2.876 1.00 0.04 C HETATM 502 H40 PRO A 1 3.894 4.682 2.913 1.00 0.05 H HETATM 503 H41 PRO A 1 2.466 4.826 1.832 1.00 0.05 H HETATM 504 H38 PRO A 1 1.062 3.705 3.314 1.00 0.03 H HETATM 505 H39 PRO A 1 2.615 2.928 3.772 1.00 0.03 H HETATM 506 H36 PRO A 1 0.961 4.310 5.513 1.00 0.03 H HETATM 507 H37 PRO A 1 2.720 4.042 5.762 1.00 0.03 H HETATM 508 H35 PRO A 1 1.333 6.566 5.224 1.00 0.08 H HETATM 509 CB PRO A 1 4.171 7.755 1.145 1.00 -0.01 C HETATM 510 CG PRO A 1 5.196 6.952 1.940 1.00 -0.04 C HETATM 511 CD1 PRO A 1 5.546 5.681 1.198 1.00 -0.06 C HETATM 512 H29 PRO A 1 6.285 5.109 1.778 1.00 0.02 H HETATM 513 H30 PRO A 1 5.969 5.935 0.215 1.00 0.02 H HETATM 514 H31 PRO A 1 4.639 5.074 1.061 1.00 0.02 H HETATM 515 CD2 PRO A 1 6.442 7.787 2.193 1.00 -0.06 C HETATM 516 H32 PRO A 1 6.165 8.705 2.733 1.00 0.02 H HETATM 517 H33 PRO A 1 6.907 8.053 1.232 1.00 0.02 H HETATM 518 H34 PRO A 1 7.155 7.207 2.797 1.00 0.02 H HETATM 519 H28 PRO A 1 4.754 6.681 2.910 1.00 0.03 H HETATM 520 H26 PRO A 1 4.291 8.814 1.416 1.00 0.03 H HETATM 521 H27 PRO A 1 4.397 7.622 0.077 1.00 0.03 H HETATM 522 H25 PRO A 1 2.513 6.386 0.931 1.00 0.08 H HETATM 523 H24 PRO A 1 2.250 9.254 0.446 1.00 0.19 H HETATM 524 CB PRO A 1 -0.982 10.013 0.673 1.00 -0.01 C HETATM 525 CG PRO A 1 -2.410 9.924 0.227 1.00 -0.03 C HETATM 526 CD PRO A 1 -2.507 8.729 -0.676 1.00 0.04 C HETATM 527 H22 PRO A 1 -2.735 7.817 -0.105 1.00 0.05 H HETATM 528 H23 PRO A 1 -3.273 8.877 -1.451 1.00 0.05 H HETATM 529 H20 PRO A 1 -2.694 10.836 -0.319 1.00 0.03 H HETATM 530 H21 PRO A 1 -3.071 9.796 1.097 1.00 0.03 H HETATM 531 H18 PRO A 1 -0.649 11.061 0.679 1.00 0.03 H HETATM 532 H19 PRO A 1 -0.870 9.586 1.681 1.00 0.03 H HETATM 533 H17 PRO A 1 0.546 9.847 -0.881 1.00 0.08 H HETATM 534 CB PRO A 1 -2.114 6.137 -3.203 1.00 -0.01 C HETATM 535 CG PRO A 1 -1.228 5.592 -4.267 1.00 -0.03 C HETATM 536 CD PRO A 1 -1.316 6.560 -5.417 1.00 0.04 C HETATM 537 H15 PRO A 1 -0.337 6.681 -5.904 1.00 0.05 H HETATM 538 H16 PRO A 1 -2.055 6.222 -6.158 1.00 0.05 H HETATM 539 H13 PRO A 1 -1.574 4.596 -4.579 1.00 0.03 H HETATM 540 H14 PRO A 1 -0.192 5.524 -3.904 1.00 0.03 H HETATM 541 H11 PRO A 1 -3.153 5.812 -3.358 1.00 0.03 H HETATM 542 H12 PRO A 1 -1.773 5.812 -2.209 1.00 0.03 H HETATM 543 H10 PRO A 1 -2.929 8.149 -3.052 1.00 0.08 H HETATM 544 CB PRO A 1 -0.192 9.549 -7.161 1.00 0.01 C HETATM 545 CG PRO A 1 -0.313 10.720 -8.088 1.00 -0.01 C HETATM 546 CD PRO A 1 -1.705 11.254 -7.915 1.00 -0.03 C HETATM 547 H8 PRO A 1 -1.751 11.989 -7.098 1.00 0.08 H HETATM 548 H9 PRO A 1 -2.073 11.715 -8.844 1.00 0.08 H HETATM 549 H6 PRO A 1 -0.155 10.400 -9.128 1.00 0.03 H HETATM 550 H7 PRO A 1 0.426 11.491 -7.825 1.00 0.03 H HETATM 551 H4 PRO A 1 0.408 8.753 -7.627 1.00 0.03 H HETATM 552 H5 PRO A 1 0.279 9.857 -6.216 1.00 0.03 H HETATM 553 H3 PRO A 1 -1.781 8.058 -7.340 1.00 0.11 H HETATM 554 H1 PRO A 1 -3.233 10.295 -6.980 1.00 0.20 H HETATM 555 H2 PRO A 1 -2.826 9.642 -8.436 1.00 0.20 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 464 465 546 554 555 CONECT 465 464 466 544 553 CONECT 466 465 467 468 CONECT 467 466 CONECT 468 466 469 536 CONECT 469 468 470 534 543 CONECT 470 469 471 472 CONECT 471 470 CONECT 472 470 473 526 CONECT 473 472 474 524 533 CONECT 474 473 475 476 CONECT 475 474 CONECT 476 474 477 523 CONECT 477 476 478 509 522 CONECT 478 477 479 480 CONECT 479 478 CONECT 480 478 481 501 CONECT 481 480 482 499 508 CONECT 482 481 483 484 CONECT 483 482 CONECT 484 482 485 491 CONECT 485 484 486 489 498 CONECT 486 485 487 488 CONECT 487 486 CONECT 488 486 CONECT 489 485 490 496 497 CONECT 490 489 491 494 495 CONECT 491 484 490 492 493 CONECT 492 491 CONECT 493 491 CONECT 494 490 CONECT 495 490 CONECT 496 489 CONECT 497 489 CONECT 498 485 CONECT 499 481 500 506 507 CONECT 500 499 501 504 505 CONECT 501 480 500 502 503 CONECT 502 501 CONECT 503 501 CONECT 504 500 CONECT 505 500 CONECT 506 499 CONECT 507 499 CONECT 508 481 CONECT 509 477 510 520 521 CONECT 510 509 511 515 519 CONECT 511 510 512 513 514 CONECT 512 511 CONECT 513 511 CONECT 514 511 CONECT 515 510 516 517 518 CONECT 516 515 CONECT 517 515 CONECT 518 515 CONECT 519 510 CONECT 520 509 CONECT 521 509 CONECT 522 477 CONECT 523 476 CONECT 524 473 525 531 532 CONECT 525 524 526 529 530 CONECT 526 472 525 527 528 CONECT 527 526 CONECT 528 526 CONECT 529 525 CONECT 530 525 CONECT 531 524 CONECT 532 524 CONECT 533 473 CONECT 534 469 535 541 542 CONECT 535 534 536 539 540 CONECT 536 468 535 537 538 CONECT 537 536 CONECT 538 536 CONECT 539 535 CONECT 540 535 CONECT 541 534 CONECT 542 534 CONECT 543 469 CONECT 544 465 545 551 552 CONECT 545 544 546 549 550 CONECT 546 464 545 547 548 CONECT 547 546 CONECT 548 546 CONECT 549 545 CONECT 550 545 CONECT 551 544 CONECT 552 544 CONECT 553 465 CONECT 554 464 CONECT 555 464 MASTER 0 0 0 0 0 0 0 0 554 1 96 3 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 1ywi
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1aqc
RCSB PDB
PDBbind
10-mer
1awi
RCSB PDB
PDBbind
10-mer
1aze
RCSB PDB
PDBbind
10-mer
1bjr
RCSB PDB
PDBbind
10-mer
1cka
RCSB PDB
PDBbind
10-mer
1ckb
RCSB PDB
PDBbind
10-mer
1eb1
RCSB PDB
PDBbind
10-mer
1gbq
RCSB PDB
PDBbind
10-mer
1gvu
RCSB PDB
PDBbind
10-mer
1him
RCSB PDB
PDBbind
10-mer
1jd5
RCSB PDB
PDBbind
10-mer
1jd6
RCSB PDB
PDBbind
10-mer
1jmq
RCSB PDB
PDBbind
10-mer
1pyw
RCSB PDB
PDBbind
10-mer
1vj6
RCSB PDB
PDBbind
10-mer
1vr1
RCSB PDB
PDBbind
10-mer
1y2a
RCSB PDB
PDBbind
10-mer
1yy6
RCSB PDB
PDBbind
10-mer
1zkk
RCSB PDB
PDBbind
10-mer
2a0t
RCSB PDB
PDBbind
10-mer
2aoh
RCSB PDB
PDBbind
10-mer
2aoj
RCSB PDB
PDBbind
10-mer
2axi
RCSB PDB
PDBbind
10-mer
2azm
RCSB PDB
PDBbind
10-mer
2b7f
RCSB PDB
PDBbind
10-mer
2c2l
RCSB PDB
PDBbind
10-mer
2gfa
RCSB PDB
PDBbind
10-mer
2h13
RCSB PDB
PDBbind
10-mer
2hrp
RCSB PDB
PDBbind
10-mer
2ig0
RCSB PDB
PDBbind
10-mer
2jmj
RCSB PDB
PDBbind
10-mer
2jqi
RCSB PDB
PDBbind
10-mer
2jql
RCSB PDB
PDBbind
10-mer
2k2r
RCSB PDB
PDBbind
10-mer
2ke1
RCSB PDB
PDBbind
10-mer
2mnz
RCSB PDB
PDBbind
10-mer
2nxd
RCSB PDB
PDBbind
10-mer
2nxl
RCSB PDB
PDBbind
10-mer
2nxm
RCSB PDB
PDBbind
10-mer
2o9v
RCSB PDB
PDBbind
10-mer
2peh
RCSB PDB
PDBbind
10-mer
2pr9
RCSB PDB
PDBbind
10-mer
2puy
RCSB PDB
PDBbind
10-mer
2qqs
RCSB PDB
PDBbind
10-mer
2r3y
RCSB PDB
PDBbind
10-mer
2r7g
RCSB PDB
PDBbind
10-mer
2rr4
RCSB PDB
PDBbind
10-mer
2v7d
RCSB PDB
PDBbind
10-mer
2vnf
RCSB PDB
PDBbind
10-mer
2w6t
RCSB PDB
PDBbind
10-mer
2w77
RCSB PDB
PDBbind
10-mer
2wa8
RCSB PDB
PDBbind
10-mer
2wp1
RCSB PDB
PDBbind
10-mer
2z5o
RCSB PDB
PDBbind
10-mer
3al3
RCSB PDB
PDBbind
10-mer
3bh8
RCSB PDB
PDBbind
10-mer
3bh9
RCSB PDB
PDBbind
10-mer
3bhb
RCSB PDB
PDBbind
10-mer
3c94
RCSB PDB
PDBbind
10-mer
3d1e
RCSB PDB
PDBbind
10-mer
3diw
RCSB PDB
PDBbind
10-mer
3dnj
RCSB PDB
PDBbind
10-mer
3dpc
RCSB PDB
PDBbind
10-mer
3dvp
RCSB PDB
PDBbind
10-mer
3ebb
RCSB PDB
PDBbind
10-mer
3er5
RCSB PDB
PDBbind
10-mer
3f9w
RCSB PDB
PDBbind
10-mer
3f9y
RCSB PDB
PDBbind
10-mer
3fe7
RCSB PDB
PDBbind
10-mer
3fea
RCSB PDB
PDBbind
10-mer
3gbq
RCSB PDB
PDBbind
10-mer
3gds
RCSB PDB
PDBbind
10-mer
3hg1
RCSB PDB
PDBbind
10-mer
3iqj
RCSB PDB
PDBbind
10-mer
3ivv
RCSB PDB
PDBbind
10-mer
3nkx
RCSB PDB
PDBbind
10-mer
3oq5
RCSB PDB
PDBbind
10-mer
3puj
RCSB PDB
PDBbind
10-mer
3puk
RCSB PDB
PDBbind
10-mer
3pxe
RCSB PDB
PDBbind
10-mer
3q8d
RCSB PDB
PDBbind
10-mer
3qzt
RCSB PDB
PDBbind
10-mer
3rwi
RCSB PDB
PDBbind
10-mer
3shv
RCSB PDB
PDBbind
10-mer
3szm
RCSB PDB
PDBbind
10-mer
3tkz
RCSB PDB
PDBbind
10-mer
3tl0
RCSB PDB
PDBbind
10-mer
3uii
RCSB PDB
PDBbind
10-mer
3uik
RCSB PDB
PDBbind
10-mer
3uvm
RCSB PDB
PDBbind
10-mer
3zmp
RCSB PDB
PDBbind
10-mer
3zmq
RCSB PDB
PDBbind
10-mer
4bg6
RCSB PDB
PDBbind
10-mer
4e34
RCSB PDB
PDBbind
10-mer
4e35
RCSB PDB
PDBbind
10-mer
4e3b
RCSB PDB
PDBbind
10-mer
4e81
RCSB PDB
PDBbind
10-mer
4e9d
RCSB PDB
PDBbind
10-mer
4er4
RCSB PDB
PDBbind
10-mer
4h39
RCSB PDB
PDBbind
10-mer
4h3b
RCSB PDB
PDBbind
10-mer
4hcz
RCSB PDB
PDBbind
10-mer
4i2w
RCSB PDB
PDBbind
10-mer
4i2z
RCSB PDB
PDBbind
10-mer
4jfd
RCSB PDB
PDBbind
10-mer
4jfe
RCSB PDB
PDBbind
10-mer
4jff
RCSB PDB
PDBbind
10-mer
4jjq
RCSB PDB
PDBbind
10-mer
4joe
RCSB PDB
PDBbind
10-mer
4jof
RCSB PDB
PDBbind
10-mer
4jog
RCSB PDB
PDBbind
10-mer
4joh
RCSB PDB
PDBbind
10-mer
4joj
RCSB PDB
PDBbind
10-mer
4jok
RCSB PDB
PDBbind
10-mer
4k6y
RCSB PDB
PDBbind
10-mer
4k72
RCSB PDB
PDBbind
10-mer
4k75
RCSB PDB
PDBbind
10-mer
4k76
RCSB PDB
PDBbind
10-mer
4k78
RCSB PDB
PDBbind
10-mer
4lnp
RCSB PDB
PDBbind
10-mer
4mdr
RCSB PDB
PDBbind
10-mer
4n84
RCSB PDB
PDBbind
10-mer
4nmo
RCSB PDB
PDBbind
10-mer
4nmp
RCSB PDB
PDBbind
10-mer
4nmq
RCSB PDB
PDBbind
10-mer
4nmr
RCSB PDB
PDBbind
10-mer
4nms
RCSB PDB
PDBbind
10-mer
4nmt
RCSB PDB
PDBbind
10-mer
4nmv
RCSB PDB
PDBbind
10-mer
4o2c
RCSB PDB
PDBbind
10-mer
4oz1
RCSB PDB
PDBbind
10-mer
4p0a
RCSB PDB
PDBbind
10-mer
4p0b
RCSB PDB
PDBbind
10-mer
4qok
RCSB PDB
PDBbind
10-mer
4rqz
RCSB PDB
PDBbind
10-mer
4u90
RCSB PDB
PDBbind
10-mer
4v11
RCSB PDB
PDBbind
10-mer
4wj5
RCSB PDB
PDBbind
10-mer
4x1n
RCSB PDB
PDBbind
10-mer
4x1p
RCSB PDB
PDBbind
10-mer
4x1q
RCSB PDB
PDBbind
10-mer
4x1r
RCSB PDB
PDBbind
10-mer
4x1s
RCSB PDB
PDBbind
10-mer
4x34
RCSB PDB
PDBbind
10-mer
4x3s
RCSB PDB
PDBbind
10-mer
4x8n
RCSB PDB
PDBbind
10-mer
4xhv
RCSB PDB
PDBbind
10-mer
4z0u
RCSB PDB
PDBbind
10-mer
4z7i
RCSB PDB
PDBbind
10-mer
4zhl
RCSB PDB
PDBbind
10-mer
4zhm
RCSB PDB
PDBbind
10-mer
5ab0
RCSB PDB
PDBbind
10-mer
5aei
RCSB PDB
PDBbind
10-mer
5azg
RCSB PDB
PDBbind
10-mer
5c0m
RCSB PDB
PDBbind
10-mer
5c11
RCSB PDB
PDBbind
10-mer
5c13
RCSB PDB
PDBbind
10-mer
5d6y
RCSB PDB
PDBbind
10-mer
5gp7
RCSB PDB
PDBbind
10-mer
5gs4
RCSB PDB
PDBbind
10-mer
5gtr
RCSB PDB
PDBbind
10-mer
5iaw
RCSB PDB
PDBbind
10-mer
5j31
RCSB PDB
PDBbind
10-mer
5jzi
RCSB PDB
PDBbind
10-mer
5myo
RCSB PDB
PDBbind
10-mer
5n1y
RCSB PDB
PDBbind
10-mer
5nx2
RCSB PDB
PDBbind
10-mer
5t6z
RCSB PDB
PDBbind
10-mer
5t70
RCSB PDB
PDBbind
10-mer
5t8r
RCSB PDB
PDBbind
10-mer
5vnb
RCSB PDB
PDBbind
10-mer
5w7i
RCSB PDB
PDBbind
10-mer
5w7j
RCSB PDB
PDBbind
10-mer
5wkf
RCSB PDB
PDBbind
10-mer
5wkh
RCSB PDB
PDBbind
10-mer
6ar2
RCSB PDB
PDBbind
10-mer
6buu
RCSB PDB
PDBbind
10-mer
6fkp
RCSB PDB
PDBbind
10-mer
6mim
RCSB PDB
PDBbind
10-mer
6qtx
RCSB PDB
PDBbind
10-mer
6pek
RCSB PDB
PDBbind
10-mer
6iiw
RCSB PDB
PDBbind
10-mer
6hzx
RCSB PDB
PDBbind
10-mer
6hoi
RCSB PDB
PDBbind
10-mer
6dkp
RCSB PDB
PDBbind
10-mer
6a8n
RCSB PDB
PDBbind
10-mer
5zys
RCSB PDB
PDBbind
10-mer
Entry Information
PDB ID
1ywi
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
WW domain of Formin-binding protein 11(FBP11)
Ligand Name
10-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=371uM
Release Year
2005
Protein/NA Sequence
Check fasta file
Primary Reference
(2005) J.Mol.Biol. Vol. 348: pp. 399-408
Ligand Properties
Formula
C
3
1
H
4
9
N
6
O
7
Molecular Weight
617.757
Exact Mass
617.366
No. of atoms
93
No. of bonds
97
Polar Surface Area
164.25
LOGP Value
-0.21 (
Computed with XLOGP3
)
1.00 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 13
No. of Nitrogen and Oxygen Atoms: 13
No. of Rings: 5
Canonical SMILES
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C
InChI String
InChI=1S/C31H48N6O7/c1-19(2)18-21(28(40)36-16-6-11-24(36)30(42)37-17-7-12-25(37)31(43)44)33-26(38)22-9-4-14-34(22)29(41)23-10-5-15-35(23)27(39)20-8-3-13-32-20/h19-25,32H,3-18H2,1-2H3,(H,33,38)(H,43,44)/p+1/t20-,21-,22-,23-,24-,25-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O75400
Entrez Gene ID
NCBI Entrez Gene ID:
55660
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝ｅ湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com
times since Nov 2007. 
娌叕缃戝畨澶囷細姝ｅ湪鐢宠涓