Browse entries in the PDBbind-CN Database
HEADER 2M3O_COMPLEX COMPND 2M3O_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 W 43 GLY SER MET GLU GLN GLY PHE LEU PRO LYS GLY TRP GLU SEQRES 2 W 43 VAL ARG HIS ALA PRO ASN GLY ARG PRO PHE PHE ILE ASP SEQRES 3 W 43 HIS ASN THR LYS THR THR THR TRP GLU ASP PRO ARG LEU SEQRES 4 W 43 LYS ILE PRO ALA HET THR A 44 150 ATOM 1 N GLY W 416 -8.975 0.527 -0.354 1.00 22.22 N ATOM 2 CA GLY W 416 -9.454 1.466 -1.397 1.00 61.40 C ATOM 3 C GLY W 416 -10.371 0.774 -2.377 1.00 61.42 C ATOM 4 O GLY W 416 -11.163 -0.083 -1.984 1.00 53.10 O ATOM 5 HA3 GLY W 416 -8.596 1.867 -1.936 1.00 0.00 H ATOM 6 HA2 GLY W 416 -9.995 2.282 -0.919 1.00 0.00 H ATOM 7 HN3 GLY W 416 -8.453 -0.252 -0.804 1.00 0.00 H ATOM 8 HN2 GLY W 416 -9.790 0.145 0.167 1.00 0.00 H ATOM 9 HN1 GLY W 416 -8.347 1.032 0.304 1.00 0.00 H ATOM 10 N SER W 417 -10.270 1.135 -3.649 1.00 32.55 N ATOM 11 CA SER W 417 -11.078 0.502 -4.676 1.00 41.45 C ATOM 12 C SER W 417 -10.639 -0.945 -4.871 1.00 23.24 C ATOM 13 O SER W 417 -9.454 -1.228 -5.055 1.00 43.13 O ATOM 14 CB SER W 417 -10.978 1.275 -5.992 1.00 74.25 C ATOM 15 OG SER W 417 -11.531 2.576 -5.866 1.00 62.52 O ATOM 16 HA SER W 417 -12.119 0.511 -4.354 1.00 0.00 H ATOM 17 HB2 SER W 417 -11.520 0.731 -6.766 1.00 0.00 H ATOM 18 HB3 SER W 417 -9.929 1.360 -6.276 1.00 0.00 H ATOM 19 HG SER W 417 -11.453 3.052 -6.731 1.00 0.00 H ATOM 20 H SER W 417 -9.600 1.885 -3.916 1.00 0.00 H ATOM 21 N MET W 418 -11.599 -1.851 -4.820 1.00 72.20 N ATOM 22 CA MET W 418 -11.328 -3.271 -4.972 1.00 41.31 C ATOM 23 C MET W 418 -12.080 -3.800 -6.185 1.00 41.32 C ATOM 24 O MET W 418 -11.592 -3.709 -7.314 1.00 2.24 O ATOM 25 CB MET W 418 -11.762 -4.021 -3.713 1.00 14.01 C ATOM 26 CG MET W 418 -11.167 -3.457 -2.434 1.00 22.31 C ATOM 27 SD MET W 418 -12.032 -4.021 -0.956 1.00 11.42 S ATOM 28 CE MET W 418 -13.664 -3.342 -1.245 1.00 70.50 C ATOM 29 HA MET W 418 -10.259 -3.425 -5.118 1.00 0.00 H ATOM 30 HB2 MET W 418 -12.848 -3.971 -3.639 1.00 0.00 H ATOM 31 HB3 MET W 418 -11.453 -5.062 -3.808 1.00 0.00 H ATOM 32 HG2 MET W 418 -11.219 -2.369 -2.475 1.00 0.00 H ATOM 33 HG3 MET W 418 -10.124 -3.767 -2.368 1.00 0.00 H ATOM 34 HE1 MET W 418 -13.596 -2.257 -1.325 1.00 0.00 H ATOM 35 HE2 MET W 418 -14.068 -3.751 -2.171 1.00 0.00 H ATOM 36 HE3 MET W 418 -14.318 -3.606 -0.414 1.00 0.00 H ATOM 37 H MET W 418 -12.579 -1.539 -4.666 1.00 0.00 H ATOM 38 N GLU W 419 -13.274 -4.336 -5.927 1.00 2.12 N ATOM 39 CA GLU W 419 -14.185 -4.798 -6.972 1.00 51.21 C ATOM 40 C GLU W 419 -13.522 -5.760 -7.955 1.00 21.41 C ATOM 41 O GLU W 419 -13.121 -5.356 -9.048 1.00 12.35 O ATOM 42 CB GLU W 419 -14.759 -3.597 -7.718 1.00 51.04 C ATOM 43 CG GLU W 419 -15.542 -2.651 -6.827 1.00 23.34 C ATOM 44 CD GLU W 419 -15.948 -1.389 -7.549 1.00 50.53 C ATOM 45 OE1 GLU W 419 -16.644 -1.491 -8.579 1.00 54.04 O ATOM 46 OE2 GLU W 419 -15.580 -0.286 -7.090 1.00 72.30 O ATOM 47 HA GLU W 419 -14.985 -5.353 -6.482 1.00 0.00 H ATOM 48 HB2 GLU W 419 -13.935 -3.044 -8.169 1.00 0.00 H ATOM 49 HB3 GLU W 419 -15.422 -3.962 -8.502 1.00 0.00 H ATOM 50 HG2 GLU W 419 -16.440 -3.160 -6.478 1.00 0.00 H ATOM 51 HG3 GLU W 419 -14.923 -2.382 -5.971 1.00 0.00 H ATOM 52 H GLU W 419 -13.571 -4.430 -4.935 1.00 0.00 H ATOM 53 N GLN W 420 -13.384 -7.019 -7.542 1.00 12.01 N ATOM 54 CA GLN W 420 -12.847 -8.070 -8.403 1.00 71.22 C ATOM 55 C GLN W 420 -13.490 -8.062 -9.794 1.00 41.14 C ATOM 56 O GLN W 420 -14.610 -8.532 -9.992 1.00 25.13 O ATOM 57 CB GLN W 420 -13.019 -9.442 -7.743 1.00 23.55 C ATOM 58 CG GLN W 420 -14.415 -9.696 -7.194 1.00 72.51 C ATOM 59 CD GLN W 420 -14.573 -11.098 -6.639 1.00 43.44 C ATOM 60 OE1 GLN W 420 -14.297 -11.349 -5.468 1.00 4.34 O ATOM 61 NE2 GLN W 420 -15.028 -12.017 -7.477 1.00 75.10 N ATOM 62 HA GLN W 420 -11.784 -7.868 -8.536 1.00 0.00 H ATOM 63 HB2 GLN W 420 -12.798 -10.209 -8.485 1.00 0.00 H ATOM 64 HB3 GLN W 420 -12.308 -9.518 -6.920 1.00 0.00 H ATOM 65 HG2 GLN W 420 -14.613 -8.980 -6.397 1.00 0.00 H ATOM 66 HG3 GLN W 420 -15.138 -9.554 -7.997 1.00 0.00 H ATOM 67 HE22 GLN W 420 -15.249 -11.760 -8.460 1.00 0.00 H ATOM 68 HE21 GLN W 420 -15.164 -12.995 -7.152 1.00 0.00 H ATOM 69 H GLN W 420 -13.669 -7.262 -6.572 1.00 0.00 H ATOM 70 N GLY W 421 -12.761 -7.506 -10.746 1.00 50.33 N ATOM 71 CA GLY W 421 -13.211 -7.443 -12.122 1.00 13.10 C ATOM 72 C GLY W 421 -12.025 -7.347 -13.048 1.00 40.22 C ATOM 73 O GLY W 421 -11.935 -8.055 -14.053 1.00 31.02 O ATOM 74 HA3 GLY W 421 -13.845 -6.567 -12.255 1.00 0.00 H ATOM 75 HA2 GLY W 421 -13.781 -8.342 -12.357 1.00 0.00 H ATOM 76 H GLY W 421 -11.835 -7.101 -10.500 1.00 0.00 H ATOM 77 N PHE W 422 -11.103 -6.468 -12.691 1.00 73.31 N ATOM 78 CA PHE W 422 -9.852 -6.330 -13.410 1.00 25.32 C ATOM 79 C PHE W 422 -8.724 -6.769 -12.493 1.00 52.43 C ATOM 80 O PHE W 422 -8.724 -6.440 -11.309 1.00 15.35 O ATOM 81 CB PHE W 422 -9.633 -4.890 -13.881 1.00 11.45 C ATOM 82 CG PHE W 422 -10.538 -4.477 -15.006 1.00 54.03 C ATOM 83 CD1 PHE W 422 -10.225 -4.802 -16.318 1.00 1.31 C ATOM 84 CD2 PHE W 422 -11.695 -3.763 -14.756 1.00 3.55 C ATOM 85 CE1 PHE W 422 -11.054 -4.422 -17.354 1.00 42.14 C ATOM 86 CE2 PHE W 422 -12.527 -3.381 -15.789 1.00 63.31 C ATOM 87 CZ PHE W 422 -12.205 -3.709 -17.091 1.00 23.12 C ATOM 88 HA PHE W 422 -9.878 -6.956 -14.302 1.00 0.00 H ATOM 89 HB2 PHE W 422 -9.806 -4.222 -13.037 1.00 0.00 H ATOM 90 HB3 PHE W 422 -8.600 -4.791 -14.216 1.00 0.00 H ATOM 91 HD2 PHE W 422 -11.953 -3.498 -13.731 1.00 0.00 H ATOM 92 HE2 PHE W 422 -13.438 -2.821 -15.577 1.00 0.00 H ATOM 93 HZ PHE W 422 -12.859 -3.405 -17.909 1.00 0.00 H ATOM 94 HE1 PHE W 422 -10.799 -4.685 -18.380 1.00 0.00 H ATOM 95 HD1 PHE W 422 -9.315 -5.363 -16.533 1.00 0.00 H ATOM 96 H PHE W 422 -11.281 -5.857 -11.869 1.00 0.00 H ATOM 97 N LEU W 423 -7.782 -7.517 -13.028 1.00 44.44 N ATOM 98 CA LEU W 423 -6.691 -8.048 -12.221 1.00 40.52 C ATOM 99 C LEU W 423 -5.359 -7.446 -12.645 1.00 21.11 C ATOM 100 O LEU W 423 -5.223 -6.958 -13.768 1.00 72.50 O ATOM 101 CB LEU W 423 -6.632 -9.580 -12.326 1.00 51.12 C ATOM 102 CG LEU W 423 -7.785 -10.346 -11.664 1.00 34.42 C ATOM 103 CD1 LEU W 423 -8.044 -9.823 -10.258 1.00 34.30 C ATOM 104 CD2 LEU W 423 -9.052 -10.276 -12.508 1.00 42.54 C ATOM 105 HA LEU W 423 -6.881 -7.775 -11.183 1.00 0.00 H ATOM 106 HB2 LEU W 423 -6.622 -9.842 -13.384 1.00 0.00 H ATOM 107 HB3 LEU W 423 -5.702 -9.910 -11.862 1.00 0.00 H ATOM 108 HG LEU W 423 -7.490 -11.393 -11.591 1.00 0.00 H ATOM 109 HD21 LEU W 423 -9.350 -9.234 -12.628 1.00 0.00 H ATOM 110 HD22 LEU W 423 -8.860 -10.715 -13.487 1.00 0.00 H ATOM 111 HD23 LEU W 423 -9.849 -10.829 -12.011 1.00 0.00 H ATOM 112 HD11 LEU W 423 -7.145 -9.948 -9.654 1.00 0.00 H ATOM 113 HD12 LEU W 423 -8.306 -8.766 -10.307 1.00 0.00 H ATOM 114 HD13 LEU W 423 -8.866 -10.382 -9.810 1.00 0.00 H ATOM 115 H LEU W 423 -7.817 -7.733 -14.045 1.00 0.00 H ATOM 116 N PRO W 424 -4.362 -7.465 -11.742 1.00 22.04 N ATOM 117 CA PRO W 424 -3.021 -6.955 -12.028 1.00 33.44 C ATOM 118 C PRO W 424 -2.287 -7.824 -13.048 1.00 11.05 C ATOM 119 O PRO W 424 -2.767 -8.896 -13.427 1.00 53.51 O ATOM 120 CB PRO W 424 -2.301 -7.000 -10.670 1.00 35.14 C ATOM 121 CG PRO W 424 -3.367 -7.251 -9.653 1.00 44.42 C ATOM 122 CD PRO W 424 -4.462 -7.984 -10.371 1.00 21.24 C ATOM 123 HA PRO W 424 -3.055 -5.956 -12.462 1.00 0.00 H ATOM 124 HD3 PRO W 424 -4.295 -9.061 -10.346 1.00 0.00 H ATOM 125 HD2 PRO W 424 -5.436 -7.758 -9.936 1.00 0.00 H ATOM 126 HG3 PRO W 424 -3.741 -6.307 -9.255 1.00 0.00 H ATOM 127 HG2 PRO W 424 -2.976 -7.859 -8.837 1.00 0.00 H ATOM 128 HB2 PRO W 424 -1.566 -7.804 -10.656 1.00 0.00 H ATOM 129 HB3 PRO W 424 -1.803 -6.051 -10.472 1.00 0.00 H ATOM 130 N LYS W 425 -1.130 -7.351 -13.493 1.00 61.15 N ATOM 131 CA LYS W 425 -0.313 -8.074 -14.460 1.00 4.25 C ATOM 132 C LYS W 425 0.050 -9.462 -13.932 1.00 23.30 C ATOM 133 O LYS W 425 0.435 -9.619 -12.772 1.00 1.21 O ATOM 134 CB LYS W 425 0.954 -7.261 -14.784 1.00 14.05 C ATOM 135 CG LYS W 425 1.897 -7.919 -15.786 1.00 54.43 C ATOM 136 CD LYS W 425 2.913 -8.817 -15.097 1.00 20.10 C ATOM 137 CE LYS W 425 3.768 -9.568 -16.102 1.00 64.51 C ATOM 138 NZ LYS W 425 4.503 -8.651 -17.015 1.00 74.02 N ATOM 139 HA LYS W 425 -0.887 -8.207 -15.377 1.00 0.00 H ATOM 140 HB2 LYS W 425 0.645 -6.298 -15.191 1.00 0.00 H ATOM 141 HB3 LYS W 425 1.502 -7.103 -13.855 1.00 0.00 H ATOM 142 HG2 LYS W 425 1.311 -8.518 -16.482 1.00 0.00 H ATOM 143 HG3 LYS W 425 2.428 -7.141 -16.335 1.00 0.00 H ATOM 144 HD2 LYS W 425 3.560 -8.203 -14.470 1.00 0.00 H ATOM 145 HD3 LYS W 425 2.383 -9.538 -14.474 1.00 0.00 H ATOM 146 HE2 LYS W 425 3.123 -10.214 -16.698 1.00 0.00 H ATOM 147 HE3 LYS W 425 4.491 -10.178 -15.561 1.00 0.00 H ATOM 148 HZ1 LYS W 425 3.821 -8.069 -17.542 1.00 0.00 H ATOM 149 HZ2 LYS W 425 5.128 -8.035 -16.456 1.00 0.00 H ATOM 150 HZ3 LYS W 425 5.072 -9.210 -17.682 1.00 0.00 H ATOM 151 H LYS W 425 -0.794 -6.432 -13.140 1.00 0.00 H ATOM 152 N GLY W 426 -0.064 -10.460 -14.801 1.00 14.25 N ATOM 153 CA GLY W 426 0.236 -11.827 -14.420 1.00 34.12 C ATOM 154 C GLY W 426 -0.862 -12.495 -13.608 1.00 23.35 C ATOM 155 O GLY W 426 -0.775 -13.684 -13.318 1.00 50.31 O ATOM 156 HA3 GLY W 426 1.150 -11.825 -13.826 1.00 0.00 H ATOM 157 HA2 GLY W 426 0.395 -12.410 -15.327 1.00 0.00 H ATOM 158 H GLY W 426 -0.374 -10.257 -15.773 1.00 0.00 H ATOM 159 N TRP W 427 -1.897 -11.750 -13.248 1.00 41.14 N ATOM 160 CA TRP W 427 -2.976 -12.303 -12.441 1.00 21.32 C ATOM 161 C TRP W 427 -4.203 -12.608 -13.286 1.00 52.03 C ATOM 162 O TRP W 427 -4.716 -11.745 -13.999 1.00 50.41 O ATOM 163 CB TRP W 427 -3.342 -11.350 -11.304 1.00 51.13 C ATOM 164 CG TRP W 427 -2.315 -11.310 -10.217 1.00 61.32 C ATOM 165 CD1 TRP W 427 -1.207 -10.515 -10.159 1.00 74.10 C ATOM 166 CD2 TRP W 427 -2.301 -12.109 -9.031 1.00 72.13 C ATOM 167 NE1 TRP W 427 -0.505 -10.770 -9.007 1.00 45.34 N ATOM 168 CE2 TRP W 427 -1.158 -11.744 -8.295 1.00 55.00 C ATOM 169 CE3 TRP W 427 -3.148 -13.096 -8.517 1.00 34.22 C ATOM 170 CZ2 TRP W 427 -0.836 -12.336 -7.078 1.00 53.12 C ATOM 171 CZ3 TRP W 427 -2.829 -13.682 -7.306 1.00 54.52 C ATOM 172 CH2 TRP W 427 -1.682 -13.297 -6.596 1.00 71.34 C ATOM 173 HA TRP W 427 -2.619 -13.240 -12.014 1.00 0.00 H ATOM 174 HB2 TRP W 427 -3.452 -10.346 -11.714 1.00 0.00 H ATOM 175 HB3 TRP W 427 -4.290 -11.671 -10.874 1.00 0.00 H ATOM 176 HE1 TRP W 427 0.378 -10.301 -8.721 1.00 0.00 H ATOM 177 HD1 TRP W 427 -0.921 -9.785 -10.916 1.00 0.00 H ATOM 178 HZ2 TRP W 427 0.059 -12.044 -6.528 1.00 0.00 H ATOM 179 HH2 TRP W 427 -1.460 -13.773 -5.641 1.00 0.00 H ATOM 180 HZ3 TRP W 427 -3.479 -14.455 -6.897 1.00 0.00 H ATOM 181 HE3 TRP W 427 -4.043 -13.398 -9.061 1.00 0.00 H ATOM 182 H TRP W 427 -1.940 -10.755 -13.546 1.00 0.00 H ATOM 183 N GLU W 428 -4.656 -13.849 -13.219 1.00 64.45 N ATOM 184 CA GLU W 428 -5.847 -14.284 -13.927 1.00 34.23 C ATOM 185 C GLU W 428 -6.922 -14.659 -12.910 1.00 11.45 C ATOM 186 O GLU W 428 -6.627 -14.818 -11.729 1.00 54.52 O ATOM 187 CB GLU W 428 -5.510 -15.507 -14.783 1.00 44.01 C ATOM 188 CG GLU W 428 -6.421 -15.699 -15.980 1.00 34.32 C ATOM 189 CD GLU W 428 -6.147 -14.680 -17.059 1.00 13.13 C ATOM 190 OE1 GLU W 428 -5.009 -14.657 -17.575 1.00 24.25 O ATOM 191 OE2 GLU W 428 -7.057 -13.902 -17.400 1.00 71.35 O ATOM 192 HA GLU W 428 -6.209 -13.480 -14.568 1.00 0.00 H ATOM 193 HB2 GLU W 428 -4.488 -15.400 -15.145 1.00 0.00 H ATOM 194 HB3 GLU W 428 -5.580 -16.394 -14.154 1.00 0.00 H ATOM 195 HG2 GLU W 428 -6.263 -16.697 -16.388 1.00 0.00 H ATOM 196 HG3 GLU W 428 -7.457 -15.600 -15.655 1.00 0.00 H ATOM 197 H GLU W 428 -4.140 -14.539 -12.637 1.00 0.00 H ATOM 198 N VAL W 429 -8.155 -14.792 -13.360 1.00 62.32 N ATOM 199 CA VAL W 429 -9.233 -15.234 -12.490 1.00 25.13 C ATOM 200 C VAL W 429 -10.077 -16.273 -13.215 1.00 50.24 C ATOM 201 O VAL W 429 -10.391 -16.116 -14.395 1.00 62.01 O ATOM 202 CB VAL W 429 -10.116 -14.059 -12.005 1.00 33.15 C ATOM 203 CG1 VAL W 429 -10.820 -13.376 -13.163 1.00 14.13 C ATOM 204 CG2 VAL W 429 -11.129 -14.531 -10.973 1.00 41.32 C ATOM 205 HA VAL W 429 -8.785 -15.678 -11.601 1.00 0.00 H ATOM 206 HB VAL W 429 -9.457 -13.329 -11.536 1.00 0.00 H ATOM 207 HG11 VAL W 429 -10.077 -12.985 -13.859 1.00 0.00 H ATOM 208 HG12 VAL W 429 -11.456 -14.097 -13.676 1.00 0.00 H ATOM 209 HG13 VAL W 429 -11.430 -12.557 -12.783 1.00 0.00 H ATOM 210 HG21 VAL W 429 -11.771 -15.292 -11.417 1.00 0.00 H ATOM 211 HG22 VAL W 429 -10.603 -14.952 -10.116 1.00 0.00 H ATOM 212 HG23 VAL W 429 -11.736 -13.686 -10.649 1.00 0.00 H ATOM 213 H VAL W 429 -8.360 -14.576 -14.357 1.00 0.00 H ATOM 214 N ARG W 430 -10.423 -17.341 -12.517 1.00 11.54 N ATOM 215 CA ARG W 430 -11.199 -18.412 -13.115 1.00 14.33 C ATOM 216 C ARG W 430 -12.269 -18.894 -12.139 1.00 53.05 C ATOM 217 O ARG W 430 -12.265 -18.522 -10.967 1.00 1.20 O ATOM 218 CB ARG W 430 -10.263 -19.559 -13.519 1.00 70.22 C ATOM 219 CG ARG W 430 -10.919 -20.630 -14.375 1.00 63.12 C ATOM 220 CD ARG W 430 -9.898 -21.608 -14.929 1.00 70.31 C ATOM 221 NE ARG W 430 -10.521 -22.625 -15.775 1.00 63.01 N ATOM 222 CZ ARG W 430 -10.167 -22.864 -17.037 1.00 61.51 C ATOM 223 NH1 ARG W 430 -9.213 -22.142 -17.609 1.00 71.23 N ATOM 224 NH2 ARG W 430 -10.771 -23.820 -17.731 1.00 15.50 N ATOM 225 HA ARG W 430 -11.702 -18.043 -14.009 1.00 0.00 H ATOM 226 HB2 ARG W 430 -9.428 -19.138 -14.079 1.00 0.00 H ATOM 227 HB3 ARG W 430 -9.888 -20.030 -12.610 1.00 0.00 H ATOM 228 HG2 ARG W 430 -11.639 -21.177 -13.767 1.00 0.00 H ATOM 229 HG3 ARG W 430 -11.437 -20.151 -15.206 1.00 0.00 H ATOM 230 HD2 ARG W 430 -9.394 -22.101 -14.097 1.00 0.00 H ATOM 231 HD3 ARG W 430 -9.166 -21.057 -15.520 1.00 0.00 H ATOM 232 HE ARG W 430 -11.288 -23.197 -15.366 1.00 0.00 H ATOM 233 HH12 ARG W 430 -8.938 -22.330 -18.594 1.00 0.00 H ATOM 234 HH11 ARG W 430 -8.739 -21.387 -17.072 1.00 0.00 H ATOM 235 HH22 ARG W 430 -10.492 -24.003 -18.716 1.00 0.00 H ATOM 236 HH21 ARG W 430 -11.524 -24.386 -17.290 1.00 0.00 H ATOM 237 H ARG W 430 -10.134 -17.415 -11.521 1.00 0.00 H ATOM 238 N HIS W 431 -13.177 -19.723 -12.621 1.00 10.21 N ATOM 239 CA HIS W 431 -14.241 -20.249 -11.787 1.00 12.02 C ATOM 240 C HIS W 431 -13.988 -21.711 -11.468 1.00 4.30 C ATOM 241 O HIS W 431 -13.647 -22.498 -12.350 1.00 4.25 O ATOM 242 CB HIS W 431 -15.602 -20.091 -12.468 1.00 3.44 C ATOM 243 CG HIS W 431 -16.313 -18.827 -12.099 1.00 74.53 C ATOM 244 ND1 HIS W 431 -16.568 -17.810 -12.992 1.00 42.14 N ATOM 245 CD2 HIS W 431 -16.832 -18.427 -10.918 1.00 21.15 C ATOM 246 CE1 HIS W 431 -17.213 -16.838 -12.374 1.00 54.12 C ATOM 247 NE2 HIS W 431 -17.388 -17.188 -11.113 1.00 45.20 N ATOM 248 HA HIS W 431 -14.253 -19.678 -10.858 1.00 0.00 H ATOM 249 HB2 HIS W 431 -15.451 -20.099 -13.547 1.00 0.00 H ATOM 250 HB3 HIS W 431 -16.230 -20.935 -12.184 1.00 0.00 H ATOM 251 HD2 HIS W 431 -16.813 -18.986 -9.982 1.00 0.00 H ATOM 252 HE1 HIS W 431 -17.545 -15.904 -12.828 1.00 0.00 H ATOM 253 H HIS W 431 -13.128 -20.005 -13.621 1.00 0.00 H ATOM 254 N ALA W 432 -14.148 -22.065 -10.208 1.00 33.02 N ATOM 255 CA ALA W 432 -13.977 -23.439 -9.782 1.00 22.13 C ATOM 256 C ALA W 432 -15.286 -24.185 -9.984 1.00 2.01 C ATOM 257 O ALA W 432 -16.345 -23.560 -10.009 1.00 52.41 O ATOM 258 CB ALA W 432 -13.549 -23.491 -8.323 1.00 1.25 C ATOM 259 HA ALA W 432 -13.196 -23.913 -10.377 1.00 0.00 H ATOM 260 HB1 ALA W 432 -12.604 -22.961 -8.204 1.00 0.00 H ATOM 261 HB2 ALA W 432 -14.312 -23.019 -7.705 1.00 0.00 H ATOM 262 HB3 ALA W 432 -13.425 -24.530 -8.019 1.00 0.00 H ATOM 263 H ALA W 432 -14.402 -21.342 -9.505 1.00 0.00 H ATOM 264 N PRO W 433 -15.245 -25.519 -10.135 1.00 20.34 N ATOM 265 CA PRO W 433 -16.456 -26.332 -10.316 1.00 64.40 C ATOM 266 C PRO W 433 -17.458 -26.135 -9.180 1.00 72.51 C ATOM 267 O PRO W 433 -18.656 -26.366 -9.343 1.00 4.32 O ATOM 268 CB PRO W 433 -15.927 -27.769 -10.323 1.00 54.42 C ATOM 269 CG PRO W 433 -14.506 -27.642 -10.746 1.00 71.30 C ATOM 270 CD PRO W 433 -14.024 -26.348 -10.157 1.00 62.04 C ATOM 271 HA PRO W 433 -16.996 -26.062 -11.223 1.00 0.00 H ATOM 272 HD3 PRO W 433 -13.633 -26.497 -9.151 1.00 0.00 H ATOM 273 HD2 PRO W 433 -13.254 -25.895 -10.782 1.00 0.00 H ATOM 274 HG3 PRO W 433 -14.433 -27.616 -11.833 1.00 0.00 H ATOM 275 HG2 PRO W 433 -13.919 -28.477 -10.363 1.00 0.00 H ATOM 276 HB2 PRO W 433 -15.995 -28.210 -9.328 1.00 0.00 H ATOM 277 HB3 PRO W 433 -16.486 -28.382 -11.030 1.00 0.00 H ATOM 278 N ASN W 434 -16.958 -25.706 -8.025 1.00 34.02 N ATOM 279 CA ASN W 434 -17.802 -25.435 -6.866 1.00 20.43 C ATOM 280 C ASN W 434 -18.577 -24.129 -7.038 1.00 3.33 C ATOM 281 O ASN W 434 -19.520 -23.858 -6.300 1.00 31.14 O ATOM 282 CB ASN W 434 -16.948 -25.365 -5.599 1.00 14.24 C ATOM 283 CG ASN W 434 -16.223 -26.665 -5.316 1.00 24.25 C ATOM 284 OD1 ASN W 434 -15.123 -26.895 -5.815 1.00 4.42 O ATOM 285 ND2 ASN W 434 -16.832 -27.521 -4.513 1.00 73.43 N ATOM 286 HA ASN W 434 -18.520 -26.250 -6.776 1.00 0.00 H ATOM 287 HB2 ASN W 434 -16.210 -24.571 -5.718 1.00 0.00 H ATOM 288 HB3 ASN W 434 -17.595 -25.134 -4.753 1.00 0.00 H ATOM 289 HD22 ASN W 434 -17.763 -27.286 -4.112 1.00 0.00 H ATOM 290 HD21 ASN W 434 -16.380 -28.429 -4.282 1.00 0.00 H ATOM 291 H ASN W 434 -15.932 -25.559 -7.945 1.00 0.00 H ATOM 292 N GLY W 435 -18.170 -23.317 -8.008 1.00 14.53 N ATOM 293 CA GLY W 435 -18.868 -22.071 -8.275 1.00 50.42 C ATOM 294 C GLY W 435 -18.089 -20.851 -7.819 1.00 53.00 C ATOM 295 O GLY W 435 -18.340 -19.735 -8.275 1.00 3.00 O ATOM 296 HA3 GLY W 435 -19.825 -22.089 -7.753 1.00 0.00 H ATOM 297 HA2 GLY W 435 -19.042 -21.992 -9.348 1.00 0.00 H ATOM 298 H GLY W 435 -17.343 -23.576 -8.582 1.00 0.00 H ATOM 299 N ARG W 436 -17.138 -21.061 -6.923 1.00 34.51 N ATOM 300 CA ARG W 436 -16.331 -19.969 -6.400 1.00 24.51 C ATOM 301 C ARG W 436 -15.205 -19.603 -7.362 1.00 2.44 C ATOM 302 O ARG W 436 -14.592 -20.476 -7.979 1.00 71.20 O ATOM 303 CB ARG W 436 -15.762 -20.336 -5.025 1.00 63.14 C ATOM 304 CG ARG W 436 -16.802 -20.290 -3.917 1.00 72.21 C ATOM 305 CD ARG W 436 -17.285 -18.867 -3.689 1.00 10.35 C ATOM 306 NE ARG W 436 -18.459 -18.802 -2.821 1.00 52.52 N ATOM 307 CZ ARG W 436 -18.721 -17.785 -1.999 1.00 54.22 C ATOM 308 NH1 ARG W 436 -17.878 -16.765 -1.904 1.00 44.32 N ATOM 309 NH2 ARG W 436 -19.830 -17.781 -1.272 1.00 61.33 N ATOM 310 HA ARG W 436 -16.976 -19.097 -6.292 1.00 0.00 H ATOM 311 HB2 ARG W 436 -15.354 -21.345 -5.076 1.00 0.00 H ATOM 312 HB3 ARG W 436 -14.964 -19.635 -4.781 1.00 0.00 H ATOM 313 HG2 ARG W 436 -17.650 -20.915 -4.196 1.00 0.00 H ATOM 314 HG3 ARG W 436 -16.360 -20.670 -2.996 1.00 0.00 H ATOM 315 HD2 ARG W 436 -17.539 -18.426 -4.653 1.00 0.00 H ATOM 316 HD3 ARG W 436 -16.479 -18.294 -3.230 1.00 0.00 H ATOM 317 HE ARG W 436 -19.130 -19.596 -2.846 1.00 0.00 H ATOM 318 HH12 ARG W 436 -18.088 -15.975 -1.261 1.00 0.00 H ATOM 319 HH11 ARG W 436 -17.007 -16.755 -2.472 1.00 0.00 H ATOM 320 HH22 ARG W 436 -20.030 -16.986 -0.632 1.00 0.00 H ATOM 321 HH21 ARG W 436 -20.500 -18.573 -1.341 1.00 0.00 H ATOM 322 H ARG W 436 -16.963 -22.029 -6.585 1.00 0.00 H ATOM 323 N PRO W 437 -14.933 -18.299 -7.510 1.00 73.41 N ATOM 324 CA PRO W 437 -13.857 -17.809 -8.361 1.00 72.13 C ATOM 325 C PRO W 437 -12.509 -17.836 -7.653 1.00 10.34 C ATOM 326 O PRO W 437 -12.412 -17.521 -6.465 1.00 21.23 O ATOM 327 CB PRO W 437 -14.270 -16.367 -8.656 1.00 53.24 C ATOM 328 CG PRO W 437 -15.087 -15.945 -7.477 1.00 50.14 C ATOM 329 CD PRO W 437 -15.665 -17.197 -6.858 1.00 43.23 C ATOM 330 HA PRO W 437 -13.728 -18.423 -9.253 1.00 0.00 H ATOM 331 HD3 PRO W 437 -15.499 -17.207 -5.781 1.00 0.00 H ATOM 332 HD2 PRO W 437 -16.734 -17.270 -7.060 1.00 0.00 H ATOM 333 HG3 PRO W 437 -15.891 -15.282 -7.798 1.00 0.00 H ATOM 334 HG2 PRO W 437 -14.458 -15.427 -6.753 1.00 0.00 H ATOM 335 HB2 PRO W 437 -13.391 -15.731 -8.760 1.00 0.00 H ATOM 336 HB3 PRO W 437 -14.863 -16.318 -9.570 1.00 0.00 H ATOM 337 N PHE W 438 -11.474 -18.214 -8.380 1.00 2.04 N ATOM 338 CA PHE W 438 -10.132 -18.237 -7.830 1.00 52.34 C ATOM 339 C PHE W 438 -9.170 -17.533 -8.776 1.00 52.54 C ATOM 340 O PHE W 438 -9.367 -17.526 -9.992 1.00 22.01 O ATOM 341 CB PHE W 438 -9.667 -19.672 -7.537 1.00 74.34 C ATOM 342 CG PHE W 438 -9.532 -20.550 -8.751 1.00 70.24 C ATOM 343 CD1 PHE W 438 -10.628 -21.226 -9.262 1.00 54.14 C ATOM 344 CD2 PHE W 438 -8.305 -20.704 -9.375 1.00 70.41 C ATOM 345 CE1 PHE W 438 -10.502 -22.037 -10.374 1.00 11.34 C ATOM 346 CE2 PHE W 438 -8.174 -21.514 -10.486 1.00 41.03 C ATOM 347 CZ PHE W 438 -9.274 -22.181 -10.986 1.00 24.31 C ATOM 348 HA PHE W 438 -10.143 -17.703 -6.880 1.00 0.00 H ATOM 349 HB2 PHE W 438 -8.696 -19.621 -7.045 1.00 0.00 H ATOM 350 HB3 PHE W 438 -10.390 -20.132 -6.863 1.00 0.00 H ATOM 351 HD2 PHE W 438 -7.433 -20.180 -8.985 1.00 0.00 H ATOM 352 HE2 PHE W 438 -7.203 -21.626 -10.968 1.00 0.00 H ATOM 353 HZ PHE W 438 -9.173 -22.820 -11.863 1.00 0.00 H ATOM 354 HE1 PHE W 438 -11.372 -22.562 -10.767 1.00 0.00 H ATOM 355 HD1 PHE W 438 -11.600 -21.117 -8.782 1.00 0.00 H ATOM 356 H PHE W 438 -11.624 -18.501 -9.368 1.00 0.00 H ATOM 357 N PHE W 439 -8.141 -16.940 -8.204 1.00 51.35 N ATOM 358 CA PHE W 439 -7.164 -16.185 -8.963 1.00 72.32 C ATOM 359 C PHE W 439 -5.945 -17.045 -9.272 1.00 33.12 C ATOM 360 O PHE W 439 -5.505 -17.847 -8.447 1.00 61.41 O ATOM 361 CB PHE W 439 -6.777 -14.926 -8.186 1.00 64.13 C ATOM 362 CG PHE W 439 -7.977 -14.100 -7.794 1.00 64.02 C ATOM 363 CD1 PHE W 439 -8.653 -14.355 -6.609 1.00 51.15 C ATOM 364 CD2 PHE W 439 -8.439 -13.085 -8.615 1.00 70.14 C ATOM 365 CE1 PHE W 439 -9.761 -13.609 -6.248 1.00 32.15 C ATOM 366 CE2 PHE W 439 -9.547 -12.335 -8.257 1.00 5.55 C ATOM 367 CZ PHE W 439 -10.210 -12.601 -7.075 1.00 4.10 C ATOM 368 HA PHE W 439 -7.600 -15.884 -9.916 1.00 0.00 H ATOM 369 HB2 PHE W 439 -6.245 -15.222 -7.282 1.00 0.00 H ATOM 370 HB3 PHE W 439 -6.121 -14.318 -8.809 1.00 0.00 H ATOM 371 HD2 PHE W 439 -7.925 -12.874 -9.553 1.00 0.00 H ATOM 372 HE2 PHE W 439 -9.896 -11.534 -8.909 1.00 0.00 H ATOM 373 HZ PHE W 439 -11.086 -12.015 -6.796 1.00 0.00 H ATOM 374 HE1 PHE W 439 -10.278 -13.818 -5.311 1.00 0.00 H ATOM 375 HD1 PHE W 439 -8.306 -15.154 -5.954 1.00 0.00 H ATOM 376 H PHE W 439 -8.026 -17.017 -7.173 1.00 0.00 H ATOM 377 N ILE W 440 -5.417 -16.866 -10.474 1.00 4.25 N ATOM 378 CA ILE W 440 -4.295 -17.655 -10.963 1.00 43.11 C ATOM 379 C ILE W 440 -3.126 -16.751 -11.323 1.00 72.22 C ATOM 380 O ILE W 440 -3.220 -15.955 -12.258 1.00 0.30 O ATOM 381 CB ILE W 440 -4.687 -18.445 -12.228 1.00 74.32 C ATOM 382 CG1 ILE W 440 -6.054 -19.102 -12.051 1.00 54.55 C ATOM 383 CG2 ILE W 440 -3.629 -19.493 -12.544 1.00 31.33 C ATOM 384 CD1 ILE W 440 -6.660 -19.597 -13.344 1.00 12.13 C ATOM 385 HA ILE W 440 -4.012 -18.344 -10.167 1.00 0.00 H ATOM 386 HB ILE W 440 -4.749 -17.749 -13.064 1.00 0.00 H ATOM 387 HG12 ILE W 440 -5.944 -19.950 -11.375 1.00 0.00 H ATOM 388 HG13 ILE W 440 -6.733 -18.372 -11.609 1.00 0.00 H ATOM 389 HD11 ILE W 440 -6.788 -18.758 -14.028 1.00 0.00 H ATOM 390 HD12 ILE W 440 -5.998 -20.337 -13.794 1.00 0.00 H ATOM 391 HD13 ILE W 440 -7.629 -20.051 -13.139 1.00 0.00 H ATOM 392 HG21 ILE W 440 -2.671 -19.001 -12.713 1.00 0.00 H ATOM 393 HG22 ILE W 440 -3.541 -20.183 -11.705 1.00 0.00 H ATOM 394 HG23 ILE W 440 -3.920 -20.042 -13.439 1.00 0.00 H ATOM 395 H ILE W 440 -5.820 -16.133 -11.092 1.00 0.00 H ATOM 396 N ASP W 441 -2.034 -16.868 -10.595 1.00 71.41 N ATOM 397 CA ASP W 441 -0.859 -16.055 -10.869 1.00 63.21 C ATOM 398 C ASP W 441 0.054 -16.742 -11.880 1.00 62.42 C ATOM 399 O ASP W 441 0.680 -17.761 -11.582 1.00 34.20 O ATOM 400 CB ASP W 441 -0.094 -15.771 -9.579 1.00 12.22 C ATOM 401 CG ASP W 441 1.242 -15.118 -9.844 1.00 45.44 C ATOM 402 OD1 ASP W 441 1.273 -13.936 -10.228 1.00 11.42 O ATOM 403 OD2 ASP W 441 2.275 -15.793 -9.678 1.00 55.44 O ATOM 404 HA ASP W 441 -1.194 -15.109 -11.295 1.00 0.00 H ATOM 405 HB2 ASP W 441 -0.692 -15.108 -8.954 1.00 0.00 H ATOM 406 HB3 ASP W 441 0.072 -16.712 -9.054 1.00 0.00 H ATOM 407 H ASP W 441 -2.012 -17.552 -9.812 1.00 0.00 H ATOM 408 N HIS W 442 0.105 -16.181 -13.082 1.00 33.41 N ATOM 409 CA HIS W 442 0.951 -16.697 -14.162 1.00 4.52 C ATOM 410 C HIS W 442 2.437 -16.654 -13.801 1.00 54.33 C ATOM 411 O HIS W 442 3.233 -17.420 -14.347 1.00 24.23 O ATOM 412 CB HIS W 442 0.748 -15.877 -15.445 1.00 3.21 C ATOM 413 CG HIS W 442 -0.599 -16.009 -16.094 1.00 42.15 C ATOM 414 ND1 HIS W 442 -0.785 -16.635 -17.305 1.00 44.22 N ATOM 415 CD2 HIS W 442 -1.821 -15.565 -15.715 1.00 22.41 C ATOM 416 CE1 HIS W 442 -2.057 -16.567 -17.646 1.00 64.45 C ATOM 417 NE2 HIS W 442 -2.712 -15.923 -16.699 1.00 25.24 N ATOM 418 HA HIS W 442 0.654 -17.734 -14.318 1.00 0.00 H ATOM 419 HB2 HIS W 442 0.900 -14.826 -15.199 1.00 0.00 H ATOM 420 HB3 HIS W 442 1.501 -16.193 -16.167 1.00 0.00 H ATOM 421 HD2 HIS W 442 -2.055 -15.023 -14.798 1.00 0.00 H ATOM 422 HE1 HIS W 442 -2.494 -16.975 -18.558 1.00 0.00 H ATOM 423 H HIS W 442 -0.480 -15.341 -13.265 1.00 0.00 H ATOM 424 N ASN W 443 2.800 -15.760 -12.889 1.00 4.44 N ATOM 425 CA ASN W 443 4.204 -15.544 -12.538 1.00 15.01 C ATOM 426 C ASN W 443 4.825 -16.756 -11.845 1.00 43.35 C ATOM 427 O ASN W 443 5.828 -17.293 -12.316 1.00 25.14 O ATOM 428 CB ASN W 443 4.359 -14.301 -11.654 1.00 3.44 C ATOM 429 CG ASN W 443 3.875 -13.034 -12.336 1.00 43.42 C ATOM 430 OD1 ASN W 443 4.596 -12.420 -13.121 1.00 24.54 O ATOM 431 ND2 ASN W 443 2.655 -12.623 -12.026 1.00 34.14 N ATOM 432 HA ASN W 443 4.740 -15.390 -13.475 1.00 0.00 H ATOM 433 HB2 ASN W 443 3.783 -14.448 -10.741 1.00 0.00 H ATOM 434 HB3 ASN W 443 5.413 -14.181 -11.402 1.00 0.00 H ATOM 435 HD22 ASN W 443 2.076 -13.170 -11.358 1.00 0.00 H ATOM 436 HD21 ASN W 443 2.276 -11.753 -12.451 1.00 0.00 H ATOM 437 H ASN W 443 2.067 -15.198 -12.411 1.00 0.00 H ATOM 438 N THR W 444 4.238 -17.194 -10.737 1.00 13.52 N ATOM 439 CA THR W 444 4.800 -18.313 -9.987 1.00 21.12 C ATOM 440 C THR W 444 3.918 -19.565 -10.065 1.00 13.35 C ATOM 441 O THR W 444 4.129 -20.530 -9.326 1.00 75.24 O ATOM 442 CB THR W 444 5.057 -17.924 -8.510 1.00 64.04 C ATOM 443 OG1 THR W 444 5.759 -18.969 -7.825 1.00 53.41 O ATOM 444 CG2 THR W 444 3.760 -17.633 -7.780 1.00 3.43 C ATOM 445 HA THR W 444 5.755 -18.555 -10.454 1.00 0.00 H ATOM 446 HB THR W 444 5.666 -17.020 -8.517 1.00 0.00 H ATOM 447 HG1 THR W 444 5.219 -19.798 -7.848 1.00 0.00 H ATOM 448 HG23 THR W 444 3.223 -16.838 -8.298 1.00 0.00 H ATOM 449 HG21 THR W 444 3.147 -18.534 -7.759 1.00 0.00 H ATOM 450 HG22 THR W 444 3.981 -17.318 -6.760 1.00 0.00 H ATOM 451 H THR W 444 3.368 -16.734 -10.400 1.00 0.00 H ATOM 452 N LYS W 445 2.932 -19.534 -10.962 1.00 41.14 N ATOM 453 CA LYS W 445 2.053 -20.685 -11.221 1.00 32.22 C ATOM 454 C LYS W 445 1.216 -21.051 -10.000 1.00 12.41 C ATOM 455 O LYS W 445 0.839 -22.210 -9.826 1.00 12.23 O ATOM 456 CB LYS W 445 2.879 -21.904 -11.651 1.00 41.02 C ATOM 457 CG LYS W 445 3.695 -21.675 -12.906 1.00 35.14 C ATOM 458 CD LYS W 445 2.805 -21.415 -14.105 1.00 2.03 C ATOM 459 CE LYS W 445 3.628 -21.090 -15.336 1.00 22.34 C ATOM 460 NZ LYS W 445 4.548 -22.201 -15.706 1.00 2.34 N ATOM 461 HA LYS W 445 1.376 -20.394 -12.024 1.00 0.00 H ATOM 462 HB2 LYS W 445 3.560 -22.162 -10.840 1.00 0.00 H ATOM 463 HB3 LYS W 445 2.198 -22.736 -11.830 1.00 0.00 H ATOM 464 HG2 LYS W 445 4.346 -20.814 -12.754 1.00 0.00 H ATOM 465 HG3 LYS W 445 4.303 -22.559 -13.100 1.00 0.00 H ATOM 466 HD2 LYS W 445 2.205 -22.303 -14.302 1.00 0.00 H ATOM 467 HD3 LYS W 445 2.147 -20.575 -13.884 1.00 0.00 H ATOM 468 HE2 LYS W 445 4.219 -20.196 -15.138 1.00 0.00 H ATOM 469 HE3 LYS W 445 2.953 -20.900 -16.170 1.00 0.00 H ATOM 470 HZ1 LYS W 445 5.202 -22.385 -14.918 1.00 0.00 H ATOM 471 HZ2 LYS W 445 3.993 -23.058 -15.904 1.00 0.00 H ATOM 472 HZ3 LYS W 445 5.090 -21.934 -16.553 1.00 0.00 H ATOM 473 H LYS W 445 2.778 -18.659 -11.502 1.00 0.00 H ATOM 474 N THR W 446 0.908 -20.073 -9.169 1.00 62.01 N ATOM 475 CA THR W 446 0.150 -20.344 -7.959 1.00 63.52 C ATOM 476 C THR W 446 -1.299 -19.882 -8.100 1.00 61.24 C ATOM 477 O THR W 446 -1.603 -18.948 -8.845 1.00 55.32 O ATOM 478 CB THR W 446 0.801 -19.680 -6.721 1.00 21.45 C ATOM 479 OG1 THR W 446 0.329 -20.300 -5.517 1.00 44.11 O ATOM 480 CG2 THR W 446 0.501 -18.188 -6.665 1.00 1.45 C ATOM 481 HA THR W 446 0.158 -21.424 -7.812 1.00 0.00 H ATOM 482 HB THR W 446 1.879 -19.815 -6.808 1.00 0.00 H ATOM 483 HG1 THR W 446 0.753 -19.866 -4.735 1.00 0.00 H ATOM 484 HG23 THR W 446 0.858 -17.712 -7.578 1.00 0.00 H ATOM 485 HG21 THR W 446 -0.575 -18.038 -6.572 1.00 0.00 H ATOM 486 HG22 THR W 446 1.006 -17.749 -5.804 1.00 0.00 H ATOM 487 H THR W 446 1.210 -19.101 -9.382 1.00 0.00 H ATOM 488 N THR W 447 -2.187 -20.555 -7.389 1.00 61.43 N ATOM 489 CA THR W 447 -3.593 -20.209 -7.384 1.00 5.33 C ATOM 490 C THR W 447 -4.018 -19.766 -5.989 1.00 72.22 C ATOM 491 O THR W 447 -3.486 -20.257 -4.992 1.00 4.51 O ATOM 492 CB THR W 447 -4.440 -21.409 -7.835 1.00 4.22 C ATOM 493 OG1 THR W 447 -3.899 -22.619 -7.283 1.00 2.03 O ATOM 494 CG2 THR W 447 -4.471 -21.512 -9.351 1.00 34.03 C ATOM 495 HA THR W 447 -3.752 -19.386 -8.081 1.00 0.00 H ATOM 496 HB THR W 447 -5.459 -21.264 -7.476 1.00 0.00 H ATOM 497 HG1 THR W 447 -4.448 -23.389 -7.577 1.00 0.00 H ATOM 498 HG23 THR W 447 -4.882 -20.593 -9.768 1.00 0.00 H ATOM 499 HG21 THR W 447 -3.458 -21.661 -9.725 1.00 0.00 H ATOM 500 HG22 THR W 447 -5.095 -22.356 -9.644 1.00 0.00 H ATOM 501 H THR W 447 -1.865 -21.360 -6.814 1.00 0.00 H ATOM 502 N THR W 448 -4.956 -18.836 -5.909 1.00 13.04 N ATOM 503 CA THR W 448 -5.406 -18.340 -4.618 1.00 71.33 C ATOM 504 C THR W 448 -6.898 -18.003 -4.633 1.00 25.25 C ATOM 505 O THR W 448 -7.459 -17.655 -5.672 1.00 22.22 O ATOM 506 CB THR W 448 -4.590 -17.097 -4.192 1.00 63.14 C ATOM 507 OG1 THR W 448 -4.987 -16.659 -2.888 1.00 30.13 O ATOM 508 CG2 THR W 448 -4.764 -15.956 -5.182 1.00 31.11 C ATOM 509 HA THR W 448 -5.244 -19.137 -3.892 1.00 0.00 H ATOM 510 HB THR W 448 -3.539 -17.386 -4.174 1.00 0.00 H ATOM 511 HG1 THR W 448 -4.455 -15.864 -2.632 1.00 0.00 H ATOM 512 HG23 THR W 448 -4.462 -16.289 -6.175 1.00 0.00 H ATOM 513 HG21 THR W 448 -5.810 -15.651 -5.202 1.00 0.00 H ATOM 514 HG22 THR W 448 -4.144 -15.113 -4.876 1.00 0.00 H ATOM 515 H THR W 448 -5.377 -18.455 -6.780 1.00 0.00 H ATOM 516 N TRP W 449 -7.533 -18.125 -3.472 1.00 22.32 N ATOM 517 CA TRP W 449 -8.948 -17.795 -3.329 1.00 51.42 C ATOM 518 C TRP W 449 -9.088 -16.384 -2.779 1.00 64.35 C ATOM 519 O TRP W 449 -10.182 -15.819 -2.736 1.00 13.41 O ATOM 520 CB TRP W 449 -9.644 -18.771 -2.378 1.00 52.40 C ATOM 521 CG TRP W 449 -9.538 -20.206 -2.789 1.00 33.35 C ATOM 522 CD1 TRP W 449 -8.611 -21.109 -2.361 1.00 34.52 C ATOM 523 CD2 TRP W 449 -10.390 -20.904 -3.704 1.00 11.31 C ATOM 524 NE1 TRP W 449 -8.834 -22.327 -2.952 1.00 72.34 N ATOM 525 CE2 TRP W 449 -9.921 -22.228 -3.781 1.00 22.35 C ATOM 526 CE3 TRP W 449 -11.506 -20.538 -4.464 1.00 44.12 C ATOM 527 CZ2 TRP W 449 -10.528 -23.186 -4.589 1.00 42.00 C ATOM 528 CZ3 TRP W 449 -12.107 -21.490 -5.264 1.00 72.33 C ATOM 529 CH2 TRP W 449 -11.617 -22.800 -5.320 1.00 45.22 C ATOM 530 HA TRP W 449 -9.416 -17.866 -4.311 1.00 0.00 H ATOM 531 HB2 TRP W 449 -9.197 -18.664 -1.390 1.00 0.00 H ATOM 532 HB3 TRP W 449 -10.700 -18.506 -2.328 1.00 0.00 H ATOM 533 HE1 TRP W 449 -8.269 -23.186 -2.796 1.00 0.00 H ATOM 534 HD1 TRP W 449 -7.810 -20.895 -1.653 1.00 0.00 H ATOM 535 HZ2 TRP W 449 -10.149 -24.207 -4.637 1.00 0.00 H ATOM 536 HH2 TRP W 449 -12.115 -23.528 -5.960 1.00 0.00 H ATOM 537 HZ3 TRP W 449 -12.977 -21.217 -5.861 1.00 0.00 H ATOM 538 HE3 TRP W 449 -11.894 -19.520 -4.426 1.00 0.00 H ATOM 539 H TRP W 449 -7.007 -18.465 -2.642 1.00 0.00 H ATOM 540 N GLU W 450 -7.963 -15.828 -2.364 1.00 2.23 N ATOM 541 CA GLU W 450 -7.925 -14.514 -1.750 1.00 31.22 C ATOM 542 C GLU W 450 -7.838 -13.436 -2.824 1.00 55.23 C ATOM 543 O GLU W 450 -7.301 -13.674 -3.905 1.00 11.33 O ATOM 544 CB GLU W 450 -6.731 -14.447 -0.799 1.00 31.53 C ATOM 545 CG GLU W 450 -6.721 -13.239 0.115 1.00 72.35 C ATOM 546 CD GLU W 450 -5.639 -13.338 1.170 1.00 51.12 C ATOM 547 OE1 GLU W 450 -4.494 -12.925 0.896 1.00 43.34 O ATOM 548 OE2 GLU W 450 -5.929 -13.835 2.279 1.00 20.14 O ATOM 549 HA GLU W 450 -8.839 -14.340 -1.182 1.00 0.00 H ATOM 550 HB2 GLU W 450 -6.739 -15.343 -0.179 1.00 0.00 H ATOM 551 HB3 GLU W 450 -5.820 -14.429 -1.397 1.00 0.00 H ATOM 552 HG2 GLU W 450 -6.549 -12.345 -0.484 1.00 0.00 H ATOM 553 HG3 GLU W 450 -7.690 -13.163 0.609 1.00 0.00 H ATOM 554 H GLU W 450 -7.072 -16.352 -2.482 1.00 0.00 H ATOM 555 N ASP W 451 -8.359 -12.256 -2.521 1.00 23.44 N ATOM 556 CA ASP W 451 -8.394 -11.169 -3.488 1.00 22.51 C ATOM 557 C ASP W 451 -7.184 -10.262 -3.296 1.00 51.14 C ATOM 558 O ASP W 451 -6.954 -9.742 -2.204 1.00 51.31 O ATOM 559 CB ASP W 451 -9.692 -10.369 -3.352 1.00 72.10 C ATOM 560 CG ASP W 451 -9.792 -9.231 -4.350 1.00 71.22 C ATOM 561 OD1 ASP W 451 -9.254 -8.141 -4.071 1.00 71.31 O ATOM 562 OD2 ASP W 451 -10.419 -9.418 -5.412 1.00 41.24 O ATOM 563 HA ASP W 451 -8.360 -11.592 -4.492 1.00 0.00 H ATOM 564 HB2 ASP W 451 -10.534 -11.043 -3.507 1.00 0.00 H ATOM 565 HB3 ASP W 451 -9.741 -9.954 -2.345 1.00 0.00 H ATOM 566 H ASP W 451 -8.752 -12.103 -1.570 1.00 0.00 H ATOM 567 N PRO W 452 -6.389 -10.072 -4.355 1.00 22.21 N ATOM 568 CA PRO W 452 -5.171 -9.265 -4.296 1.00 61.43 C ATOM 569 C PRO W 452 -5.416 -7.762 -4.420 1.00 11.40 C ATOM 570 O PRO W 452 -4.481 -6.975 -4.310 1.00 33.51 O ATOM 571 CB PRO W 452 -4.374 -9.779 -5.492 1.00 44.24 C ATOM 572 CG PRO W 452 -5.405 -10.193 -6.486 1.00 73.20 C ATOM 573 CD PRO W 452 -6.609 -10.646 -5.697 1.00 3.51 C ATOM 574 HA PRO W 452 -4.670 -9.366 -3.333 1.00 0.00 H ATOM 575 HD3 PRO W 452 -7.529 -10.262 -6.138 1.00 0.00 H ATOM 576 HD2 PRO W 452 -6.656 -11.734 -5.651 1.00 0.00 H ATOM 577 HG3 PRO W 452 -5.028 -11.011 -7.100 1.00 0.00 H ATOM 578 HG2 PRO W 452 -5.670 -9.351 -7.126 1.00 0.00 H ATOM 579 HB2 PRO W 452 -3.741 -8.991 -5.900 1.00 0.00 H ATOM 580 HB3 PRO W 452 -3.754 -10.628 -5.205 1.00 0.00 H ATOM 581 N ARG W 453 -6.656 -7.359 -4.663 1.00 14.43 N ATOM 582 CA ARG W 453 -6.970 -5.943 -4.801 1.00 52.35 C ATOM 583 C ARG W 453 -7.429 -5.332 -3.472 1.00 72.31 C ATOM 584 O ARG W 453 -7.182 -4.153 -3.209 1.00 61.53 O ATOM 585 CB ARG W 453 -8.025 -5.732 -5.888 1.00 45.51 C ATOM 586 CG ARG W 453 -7.675 -6.401 -7.206 1.00 23.05 C ATOM 587 CD ARG W 453 -8.140 -5.567 -8.386 1.00 1.11 C ATOM 588 NE ARG W 453 -7.421 -4.294 -8.461 1.00 51.33 N ATOM 589 CZ ARG W 453 -7.299 -3.566 -9.570 1.00 62.20 C ATOM 590 NH1 ARG W 453 -7.843 -3.977 -10.704 1.00 41.11 N ATOM 591 NH2 ARG W 453 -6.623 -2.426 -9.541 1.00 21.34 N ATOM 592 HA ARG W 453 -6.056 -5.429 -5.097 1.00 0.00 H ATOM 593 HB2 ARG W 453 -8.972 -6.139 -5.534 1.00 0.00 H ATOM 594 HB3 ARG W 453 -8.133 -4.661 -6.062 1.00 0.00 H ATOM 595 HG2 ARG W 453 -6.594 -6.528 -7.264 1.00 0.00 H ATOM 596 HG3 ARG W 453 -8.157 -7.378 -7.248 1.00 0.00 H ATOM 597 HD2 ARG W 453 -9.206 -5.366 -8.280 1.00 0.00 H ATOM 598 HD3 ARG W 453 -7.967 -6.126 -9.305 1.00 0.00 H ATOM 599 HE ARG W 453 -6.977 -3.935 -7.592 1.00 0.00 H ATOM 600 HH12 ARG W 453 -7.744 -3.404 -11.566 1.00 0.00 H ATOM 601 HH11 ARG W 453 -8.370 -4.873 -10.733 1.00 0.00 H ATOM 602 HH22 ARG W 453 -6.527 -1.856 -10.406 1.00 0.00 H ATOM 603 HH21 ARG W 453 -6.189 -2.101 -8.653 1.00 0.00 H ATOM 604 H ARG W 453 -7.415 -8.064 -4.756 1.00 0.00 H ATOM 605 N LEU W 454 -8.102 -6.124 -2.637 1.00 2.24 N ATOM 606 CA LEU W 454 -8.549 -5.635 -1.331 1.00 5.11 C ATOM 607 C LEU W 454 -7.390 -5.614 -0.336 1.00 53.42 C ATOM 608 O LEU W 454 -7.510 -5.094 0.775 1.00 62.43 O ATOM 609 CB LEU W 454 -9.751 -6.441 -0.796 1.00 75.21 C ATOM 610 CG LEU W 454 -9.613 -7.967 -0.761 1.00 14.33 C ATOM 611 CD1 LEU W 454 -8.764 -8.430 0.414 1.00 63.23 C ATOM 612 CD2 LEU W 454 -10.991 -8.610 -0.706 1.00 75.35 C ATOM 613 HA LEU W 454 -8.896 -4.610 -1.460 1.00 0.00 H ATOM 614 HB2 LEU W 454 -9.943 -6.106 0.223 1.00 0.00 H ATOM 615 HB3 LEU W 454 -10.610 -6.204 -1.423 1.00 0.00 H ATOM 616 HG LEU W 454 -9.105 -8.279 -1.673 1.00 0.00 H ATOM 617 HD21 LEU W 454 -11.511 -8.275 0.191 1.00 0.00 H ATOM 618 HD22 LEU W 454 -11.561 -8.320 -1.588 1.00 0.00 H ATOM 619 HD23 LEU W 454 -10.884 -9.694 -0.681 1.00 0.00 H ATOM 620 HD11 LEU W 454 -7.767 -7.997 0.333 1.00 0.00 H ATOM 621 HD12 LEU W 454 -9.228 -8.106 1.346 1.00 0.00 H ATOM 622 HD13 LEU W 454 -8.691 -9.518 0.402 1.00 0.00 H ATOM 623 H LEU W 454 -8.313 -7.103 -2.917 1.00 0.00 H ATOM 624 N LYS W 455 -6.272 -6.188 -0.754 1.00 42.50 N ATOM 625 CA LYS W 455 -5.043 -6.160 0.019 1.00 2.33 C ATOM 626 C LYS W 455 -4.016 -5.377 -0.777 1.00 42.12 C ATOM 627 O LYS W 455 -3.798 -5.657 -1.949 1.00 51.30 O ATOM 628 CB LYS W 455 -4.553 -7.581 0.322 1.00 42.05 C ATOM 629 CG LYS W 455 -5.495 -8.341 1.243 1.00 72.21 C ATOM 630 CD LYS W 455 -5.055 -9.775 1.474 1.00 1.11 C ATOM 631 CE LYS W 455 -3.728 -9.862 2.210 1.00 61.22 C ATOM 632 NZ LYS W 455 -3.444 -11.253 2.643 1.00 2.34 N ATOM 633 HA LYS W 455 -5.211 -5.678 0.982 1.00 0.00 H ATOM 634 HB2 LYS W 455 -4.466 -8.128 -0.617 1.00 0.00 H ATOM 635 HB3 LYS W 455 -3.574 -7.519 0.797 1.00 0.00 H ATOM 636 HG2 LYS W 455 -5.533 -7.828 2.204 1.00 0.00 H ATOM 637 HG3 LYS W 455 -6.489 -8.348 0.797 1.00 0.00 H ATOM 638 HD2 LYS W 455 -5.817 -10.285 2.064 1.00 0.00 H ATOM 639 HD3 LYS W 455 -4.953 -10.270 0.508 1.00 0.00 H ATOM 640 HE2 LYS W 455 -3.765 -9.217 3.088 1.00 0.00 H ATOM 641 HE3 LYS W 455 -2.931 -9.526 1.547 1.00 0.00 H ATOM 642 HZ1 LYS W 455 -4.199 -11.577 3.280 1.00 0.00 H ATOM 643 HZ2 LYS W 455 -3.402 -11.873 1.809 1.00 0.00 H ATOM 644 HZ3 LYS W 455 -2.532 -11.280 3.142 1.00 0.00 H ATOM 645 H LYS W 455 -6.274 -6.678 -1.671 1.00 0.00 H ATOM 646 N ILE W 456 -3.385 -4.399 -0.155 1.00 70.12 N ATOM 647 CA ILE W 456 -2.497 -3.508 -0.885 1.00 32.12 C ATOM 648 C ILE W 456 -1.035 -3.831 -0.618 1.00 61.14 C ATOM 649 O ILE W 456 -0.551 -3.684 0.507 1.00 53.34 O ATOM 650 CB ILE W 456 -2.763 -2.030 -0.530 1.00 52.42 C ATOM 651 CG1 ILE W 456 -4.234 -1.678 -0.777 1.00 25.24 C ATOM 652 CG2 ILE W 456 -1.848 -1.118 -1.339 1.00 22.11 C ATOM 653 CD1 ILE W 456 -4.597 -0.262 -0.375 1.00 40.02 C ATOM 654 HA ILE W 456 -2.705 -3.663 -1.944 1.00 0.00 H ATOM 655 HB ILE W 456 -2.548 -1.881 0.528 1.00 0.00 H ATOM 656 HG12 ILE W 456 -4.443 -1.799 -1.840 1.00 0.00 H ATOM 657 HG13 ILE W 456 -4.854 -2.368 -0.205 1.00 0.00 H ATOM 658 HD11 ILE W 456 -4.404 -0.127 0.689 1.00 0.00 H ATOM 659 HD12 ILE W 456 -3.993 0.443 -0.947 1.00 0.00 H ATOM 660 HD13 ILE W 456 -5.653 -0.087 -0.579 1.00 0.00 H ATOM 661 HG21 ILE W 456 -0.808 -1.357 -1.115 1.00 0.00 H ATOM 662 HG22 ILE W 456 -2.035 -1.268 -2.402 1.00 0.00 H ATOM 663 HG23 ILE W 456 -2.048 -0.079 -1.077 1.00 0.00 H ATOM 664 H ILE W 456 -3.524 -4.264 0.867 1.00 0.00 H ATOM 665 N PRO W 457 -0.317 -4.287 -1.650 1.00 42.23 N ATOM 666 CA PRO W 457 1.114 -4.551 -1.563 1.00 50.41 C ATOM 667 C PRO W 457 1.910 -3.250 -1.552 1.00 64.22 C ATOM 668 O PRO W 457 1.851 -2.468 -2.507 1.00 11.33 O ATOM 669 CB PRO W 457 1.423 -5.358 -2.835 1.00 44.01 C ATOM 670 CG PRO W 457 0.098 -5.666 -3.456 1.00 44.12 C ATOM 671 CD PRO W 457 -0.839 -4.594 -2.985 1.00 74.54 C ATOM 672 HA PRO W 457 1.383 -5.080 -0.649 1.00 0.00 H ATOM 673 HD3 PRO W 457 -0.799 -3.720 -3.635 1.00 0.00 H ATOM 674 HD2 PRO W 457 -1.864 -4.960 -2.934 1.00 0.00 H ATOM 675 HG3 PRO W 457 -0.254 -6.646 -3.132 1.00 0.00 H ATOM 676 HG2 PRO W 457 0.176 -5.650 -4.543 1.00 0.00 H ATOM 677 HB2 PRO W 457 2.035 -4.770 -3.519 1.00 0.00 H ATOM 678 HB3 PRO W 457 1.947 -6.280 -2.582 1.00 0.00 H ATOM 679 N ALA W 458 2.641 -3.020 -0.471 1.00 4.03 N ATOM 680 CA ALA W 458 3.434 -1.806 -0.314 1.00 5.45 C ATOM 681 C ALA W 458 4.484 -1.998 0.769 1.00 31.52 C ATOM 682 O ALA W 458 4.409 -2.954 1.545 1.00 21.24 O ATOM 683 CB ALA W 458 2.538 -0.620 0.027 1.00 62.34 C ATOM 684 HA ALA W 458 3.937 -1.600 -1.259 1.00 0.00 H ATOM 685 HB1 ALA W 458 1.816 -0.469 -0.775 1.00 0.00 H ATOM 686 HB2 ALA W 458 2.011 -0.821 0.959 1.00 0.00 H ATOM 687 HB3 ALA W 458 3.150 0.275 0.140 1.00 0.00 H ATOM 688 H ALA W 458 2.650 -3.728 0.290 1.00 0.00 H TER 689 ALA W 458 HETATM 690 N THR A 1 -12.570 -25.852 1.006 1.00 0.24 N HETATM 691 CA THR A 1 -12.399 -27.249 1.385 1.00 0.09 C HETATM 692 C THR A 1 -11.617 -28.014 0.318 1.00 0.23 C HETATM 693 O THR A 1 -11.017 -29.055 0.591 1.00 -0.39 O HETATM 694 N THR A 1 -11.633 -27.485 -0.896 1.00 -0.26 N HETATM 695 CA THR A 1 -10.939 -28.101 -2.014 1.00 0.13 C HETATM 696 C THR A 1 -9.974 -27.107 -2.654 1.00 0.21 C HETATM 697 O THR A 1 -10.255 -25.909 -2.702 1.00 -0.39 O HETATM 698 N THR A 1 -8.820 -27.582 -3.137 1.00 -0.25 N HETATM 699 CA THR A 1 -7.842 -26.734 -3.816 1.00 0.13 C HETATM 700 C THR A 1 -8.230 -26.478 -5.272 1.00 0.21 C HETATM 701 O THR A 1 -8.896 -27.303 -5.898 1.00 -0.39 O HETATM 702 N THR A 1 -7.832 -25.332 -5.831 1.00 -0.25 N HETATM 703 CA THR A 1 -8.145 -24.996 -7.213 1.00 0.13 C HETATM 704 C THR A 1 -7.189 -25.667 -8.195 1.00 0.21 C HETATM 705 O THR A 1 -6.031 -25.931 -7.860 1.00 -0.39 O HETATM 706 N THR A 1 -7.667 -25.962 -9.415 1.00 -0.25 N HETATM 707 CA THR A 1 -6.847 -26.586 -10.456 1.00 0.13 C HETATM 708 C THR A 1 -5.638 -25.733 -10.822 1.00 0.20 C HETATM 709 O THR A 1 -5.736 -24.507 -10.905 1.00 -0.39 O HETATM 710 N THR A 1 -4.507 -26.386 -11.040 1.00 -0.26 N HETATM 711 CA THR A 1 -3.277 -25.694 -11.391 1.00 0.13 C HETATM 712 C THR A 1 -3.371 -25.081 -12.784 1.00 0.20 C HETATM 713 O THR A 1 -4.235 -25.446 -13.584 1.00 -0.39 O HETATM 714 N THR A 1 -2.460 -24.165 -13.068 1.00 -0.26 N HETATM 715 CA THR A 1 -2.441 -23.445 -14.335 1.00 0.14 C HETATM 716 C THR A 1 -2.254 -24.403 -15.508 1.00 0.21 C HETATM 717 O THR A 1 -2.889 -24.254 -16.553 1.00 -0.39 O HETATM 718 N THR A 1 -1.397 -25.395 -15.316 1.00 -0.26 N HETATM 719 CA THR A 1 -1.130 -26.389 -16.352 1.00 0.13 C HETATM 720 C THR A 1 -2.282 -27.378 -16.441 1.00 0.20 C HETATM 721 O THR A 1 -2.469 -28.058 -17.447 1.00 -0.39 O HETATM 722 N THR A 1 -3.053 -27.442 -15.369 1.00 -0.26 N HETATM 723 CA THR A 1 -4.196 -28.333 -15.279 1.00 0.16 C HETATM 724 C THR A 1 -5.388 -27.767 -16.045 1.00 0.21 C HETATM 725 O THR A 1 -6.145 -28.502 -16.677 1.00 -0.39 O HETATM 726 N THR A 1 -5.540 -26.453 -15.989 1.00 -0.26 N HETATM 727 CA THR A 1 -6.661 -25.782 -16.631 1.00 0.13 C HETATM 728 C THR A 1 -6.321 -25.370 -18.062 1.00 0.20 C HETATM 729 O THR A 1 -7.183 -24.892 -18.801 1.00 -0.39 O HETATM 730 N THR A 1 -5.066 -25.555 -18.450 1.00 -0.27 N HETATM 731 CA THR A 1 -4.643 -25.196 -19.790 1.00 0.08 C HETATM 732 C THR A 1 -4.451 -26.411 -20.672 1.00 0.06 C HETATM 733 O THR A 1 -4.250 -27.541 -20.153 1.00 -0.57 O HETATM 734 O THR A 1 -4.492 -26.292 -21.926 1.00 -0.57 O HETATM 735 H74 THR A 1 -3.690 -24.650 -19.727 1.00 0.07 H HETATM 736 H75 THR A 1 -5.408 -24.547 -20.242 1.00 0.07 H HETATM 737 H73 THR A 1 -4.404 -25.947 -17.811 1.00 0.19 H HETATM 738 CB THR A 1 -7.091 -24.572 -15.788 1.00 -0.01 C HETATM 739 CG THR A 1 -5.995 -23.545 -15.487 1.00 -0.04 C HETATM 740 CD1 THR A 1 -5.873 -22.519 -16.604 1.00 -0.06 C HETATM 741 H67 THR A 1 -5.079 -21.799 -16.356 1.00 0.02 H HETATM 742 H68 THR A 1 -6.828 -21.986 -16.718 1.00 0.02 H HETATM 743 H69 THR A 1 -5.623 -23.030 -17.546 1.00 0.02 H HETATM 744 CD2 THR A 1 -6.270 -22.866 -14.159 1.00 -0.06 C HETATM 745 H70 THR A 1 -6.354 -23.627 -13.369 1.00 0.02 H HETATM 746 H71 THR A 1 -7.211 -22.300 -14.225 1.00 0.02 H HETATM 747 H72 THR A 1 -5.445 -22.179 -13.921 1.00 0.02 H HETATM 748 H66 THR A 1 -5.037 -24.079 -15.409 1.00 0.03 H HETATM 749 H64 THR A 1 -7.473 -24.948 -14.828 1.00 0.03 H HETATM 750 H65 THR A 1 -7.899 -24.055 -16.327 1.00 0.03 H HETATM 751 H63 THR A 1 -7.504 -26.487 -16.674 1.00 0.08 H HETATM 752 H62 THR A 1 -4.866 -25.906 -15.492 1.00 0.19 H HETATM 753 CB THR A 1 -4.585 -28.540 -13.802 1.00 0.09 C HETATM 754 OG1 THR A 1 -3.484 -29.118 -13.093 1.00 -0.39 O HETATM 755 H58 THR A 1 -3.726 -29.245 -12.183 1.00 0.21 H HETATM 756 CG2 THR A 1 -5.805 -29.432 -13.659 1.00 -0.03 C HETATM 757 H59 THR A 1 -6.048 -29.553 -12.593 1.00 0.03 H HETATM 758 H60 THR A 1 -5.593 -30.417 -14.101 1.00 0.03 H HETATM 759 H61 THR A 1 -6.658 -28.972 -14.179 1.00 0.03 H HETATM 760 H57 THR A 1 -4.817 -27.559 -13.362 1.00 0.06 H HETATM 761 H56 THR A 1 -3.922 -29.304 -15.717 1.00 0.08 H HETATM 762 H55 THR A 1 -2.841 -26.853 -14.589 1.00 0.19 H HETATM 763 CB THR A 1 0.173 -27.120 -16.065 1.00 -0.02 C HETATM 764 H52 THR A 1 0.358 -27.864 -16.854 1.00 0.03 H HETATM 765 H53 THR A 1 0.102 -27.628 -15.092 1.00 0.03 H HETATM 766 H54 THR A 1 1.002 -26.397 -16.041 1.00 0.03 H HETATM 767 H51 THR A 1 -1.036 -25.872 -17.318 1.00 0.08 H HETATM 768 H50 THR A 1 -0.921 -25.465 -14.439 1.00 0.19 H HETATM 769 CB THR A 1 -1.323 -22.398 -14.313 1.00 0.02 C HETATM 770 CG THR A 1 -1.207 -21.590 -15.584 1.00 -0.05 C HETATM 771 CD1 THR A 1 -2.181 -20.665 -15.930 1.00 -0.07 C HETATM 772 CE1 THR A 1 -2.077 -19.922 -17.089 1.00 -0.04 C HETATM 773 CZ THR A 1 -0.988 -20.100 -17.918 1.00 0.08 C HETATM 774 CE2 THR A 1 -0.009 -21.013 -17.594 1.00 -0.04 C HETATM 775 CD2 THR A 1 -0.120 -21.752 -16.434 1.00 -0.07 C HETATM 776 H46 THR A 1 0.652 -22.470 -16.182 1.00 0.05 H HETATM 777 H48 THR A 1 0.845 -21.150 -18.247 1.00 0.05 H HETATM 778 OH THR A 1 -0.879 -19.361 -19.074 1.00 -0.34 O HETATM 779 H49 THR A 1 -1.629 -18.783 -19.151 1.00 0.25 H HETATM 780 H47 THR A 1 -2.846 -19.203 -17.346 1.00 0.05 H HETATM 781 H45 THR A 1 -3.037 -20.523 -15.280 1.00 0.05 H HETATM 782 H43 THR A 1 -0.368 -22.917 -14.146 1.00 0.05 H HETATM 783 H44 THR A 1 -1.515 -21.706 -13.480 1.00 0.05 H HETATM 784 H42 THR A 1 -3.404 -22.929 -14.459 1.00 0.08 H HETATM 785 H41 THR A 1 -1.757 -23.959 -12.387 1.00 0.19 H HETATM 786 CB THR A 1 -2.094 -26.647 -11.302 1.00 -0.02 C HETATM 787 H38 THR A 1 -1.171 -26.112 -11.570 1.00 0.03 H HETATM 788 H39 THR A 1 -2.246 -27.486 -11.997 1.00 0.03 H HETATM 789 H40 THR A 1 -2.010 -27.032 -10.275 1.00 0.03 H HETATM 790 H37 THR A 1 -3.121 -24.880 -10.668 1.00 0.08 H HETATM 791 H36 THR A 1 -4.498 -27.383 -10.961 1.00 0.19 H HETATM 792 CB THR A 1 -7.794 -26.693 -11.657 1.00 -0.01 C HETATM 793 CG THR A 1 -8.896 -25.734 -11.372 1.00 -0.03 C HETATM 794 CD THR A 1 -9.042 -25.714 -9.880 1.00 0.04 C HETATM 795 H34 THR A 1 -9.408 -24.737 -9.531 1.00 0.05 H HETATM 796 H35 THR A 1 -9.725 -26.506 -9.538 1.00 0.05 H HETATM 797 H32 THR A 1 -9.830 -26.072 -11.844 1.00 0.03 H HETATM 798 H33 THR A 1 -8.638 -24.732 -11.745 1.00 0.03 H HETATM 799 H30 THR A 1 -8.187 -27.716 -11.748 1.00 0.03 H HETATM 800 H31 THR A 1 -7.272 -26.416 -12.585 1.00 0.03 H HETATM 801 H29 THR A 1 -6.506 -27.581 -10.134 1.00 0.08 H HETATM 802 CB THR A 1 -7.982 -23.480 -7.243 1.00 -0.01 C HETATM 803 CG THR A 1 -6.955 -23.183 -6.204 1.00 -0.03 C HETATM 804 CD THR A 1 -7.052 -24.275 -5.165 1.00 0.04 C HETATM 805 H27 THR A 1 -6.052 -24.642 -4.889 1.00 0.05 H HETATM 806 H28 THR A 1 -7.572 -23.914 -4.265 1.00 0.05 H HETATM 807 H25 THR A 1 -7.155 -22.204 -5.744 1.00 0.03 H HETATM 808 H26 THR A 1 -5.952 -23.178 -6.655 1.00 0.03 H HETATM 809 H23 THR A 1 -8.933 -22.984 -7.000 1.00 0.03 H HETATM 810 H24 THR A 1 -7.638 -23.148 -8.233 1.00 0.03 H HETATM 811 H22 THR A 1 -9.177 -25.285 -7.460 1.00 0.08 H HETATM 812 CB THR A 1 -6.558 -27.560 -3.732 1.00 -0.01 C HETATM 813 CG THR A 1 -7.022 -28.977 -3.727 1.00 -0.03 C HETATM 814 CD THR A 1 -8.373 -28.984 -3.056 1.00 0.04 C HETATM 815 H20 THR A 1 -9.070 -29.648 -3.588 1.00 0.05 H HETATM 816 H21 THR A 1 -8.287 -29.307 -2.008 1.00 0.05 H HETATM 817 H18 THR A 1 -6.316 -29.606 -3.165 1.00 0.03 H HETATM 818 H19 THR A 1 -7.108 -29.352 -4.757 1.00 0.03 H HETATM 819 H16 THR A 1 -6.007 -27.329 -2.808 1.00 0.03 H HETATM 820 H17 THR A 1 -5.913 -27.366 -4.602 1.00 0.03 H HETATM 821 H15 THR A 1 -7.728 -25.772 -3.295 1.00 0.08 H HETATM 822 CB THR A 1 -11.941 -28.609 -3.044 1.00 -0.02 C HETATM 823 H12 THR A 1 -11.401 -29.072 -3.883 1.00 0.03 H HETATM 824 H13 THR A 1 -12.544 -27.767 -3.416 1.00 0.03 H HETATM 825 H14 THR A 1 -12.601 -29.355 -2.577 1.00 0.03 H HETATM 826 H11 THR A 1 -10.360 -28.957 -1.638 1.00 0.08 H HETATM 827 H10 THR A 1 -12.138 -26.636 -1.048 1.00 0.19 H HETATM 828 CB THR A 1 -13.768 -27.918 1.607 1.00 0.11 C HETATM 829 OG1 THR A 1 -14.630 -27.634 0.495 1.00 -0.38 O HETATM 830 H6 THR A 1 -15.473 -28.048 0.636 1.00 0.21 H HETATM 831 CG2 THR A 1 -14.409 -27.420 2.896 1.00 -0.03 C HETATM 832 H7 THR A 1 -15.384 -27.910 3.034 1.00 0.03 H HETATM 833 H8 THR A 1 -14.551 -26.331 2.838 1.00 0.03 H HETATM 834 H9 THR A 1 -13.755 -27.659 3.747 1.00 0.03 H HETATM 835 H5 THR A 1 -13.624 -29.006 1.680 1.00 0.07 H HETATM 836 H4 THR A 1 -11.833 -27.286 2.327 1.00 0.11 H HETATM 837 H1 THR A 1 -11.666 -25.429 0.865 1.00 0.20 H HETATM 838 H2 THR A 1 -13.059 -25.362 1.739 1.00 0.20 H HETATM 839 H3 THR A 1 -13.103 -25.798 0.152 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 690 691 837 838 839 CONECT 691 690 692 828 836 CONECT 692 691 693 694 CONECT 693 692 CONECT 694 692 695 827 CONECT 695 694 696 822 826 CONECT 696 695 697 698 CONECT 697 696 CONECT 698 696 699 814 CONECT 699 698 700 812 821 CONECT 700 699 701 702 CONECT 701 700 CONECT 702 700 703 804 CONECT 703 702 704 802 811 CONECT 704 703 705 706 CONECT 705 704 CONECT 706 704 707 794 CONECT 707 706 708 792 801 CONECT 708 707 709 710 CONECT 709 708 CONECT 710 708 711 791 CONECT 711 710 712 786 790 CONECT 712 711 713 714 CONECT 713 712 CONECT 714 712 715 785 CONECT 715 714 716 769 784 CONECT 716 715 717 718 CONECT 717 716 CONECT 718 716 719 768 CONECT 719 718 720 763 767 CONECT 720 719 721 722 CONECT 721 720 CONECT 722 720 723 762 CONECT 723 722 724 753 761 CONECT 724 723 725 726 CONECT 725 724 CONECT 726 724 727 752 CONECT 727 726 728 738 751 CONECT 728 727 729 730 CONECT 729 728 CONECT 730 728 731 737 CONECT 731 730 732 735 736 CONECT 732 731 733 734 CONECT 733 732 CONECT 734 732 CONECT 735 731 CONECT 736 731 CONECT 737 730 CONECT 738 727 739 749 750 CONECT 739 738 740 744 748 CONECT 740 739 741 742 743 CONECT 741 740 CONECT 742 740 CONECT 743 740 CONECT 744 739 745 746 747 CONECT 745 744 CONECT 746 744 CONECT 747 744 CONECT 748 739 CONECT 749 738 CONECT 750 738 CONECT 751 727 CONECT 752 726 CONECT 753 723 754 756 760 CONECT 754 753 755 CONECT 755 754 CONECT 756 753 757 758 759 CONECT 757 756 CONECT 758 756 CONECT 759 756 CONECT 760 753 CONECT 761 723 CONECT 762 722 CONECT 763 719 764 765 766 CONECT 764 763 CONECT 765 763 CONECT 766 763 CONECT 767 719 CONECT 768 718 CONECT 769 715 770 782 783 CONECT 770 769 771 775 CONECT 771 770 772 781 CONECT 772 771 773 780 CONECT 773 772 774 778 CONECT 774 773 775 777 CONECT 775 770 774 776 CONECT 776 775 CONECT 777 774 CONECT 778 773 779 CONECT 779 778 CONECT 780 772 CONECT 781 771 CONECT 782 769 CONECT 783 769 CONECT 784 715 CONECT 785 714 CONECT 786 711 787 788 789 CONECT 787 786 CONECT 788 786 CONECT 789 786 CONECT 790 711 CONECT 791 710 CONECT 792 707 793 799 800 CONECT 793 792 794 797 798 CONECT 794 706 793 795 796 CONECT 795 794 CONECT 796 794 CONECT 797 793 CONECT 798 793 CONECT 799 792 CONECT 800 792 CONECT 801 707 CONECT 802 703 803 809 810 CONECT 803 802 804 807 808 CONECT 804 702 803 805 806 CONECT 805 804 CONECT 806 804 CONECT 807 803 CONECT 808 803 CONECT 809 802 CONECT 810 802 CONECT 811 703 CONECT 812 699 813 819 820 CONECT 813 812 814 817 818 CONECT 814 698 813 815 816 CONECT 815 814 CONECT 816 814 CONECT 817 813 CONECT 818 813 CONECT 819 812 CONECT 820 812 CONECT 821 699 CONECT 822 695 823 824 825 CONECT 823 822 CONECT 824 822 CONECT 825 822 CONECT 826 695 CONECT 827 694 CONECT 828 691 829 831 835 CONECT 829 828 830 CONECT 830 829 CONECT 831 828 832 833 834 CONECT 832 831 CONECT 833 831 CONECT 834 831 CONECT 835 828 CONECT 836 691 CONECT 837 690 CONECT 838 690 CONECT 839 690 MASTER 0 0 0 0 0 0 0 0 838 1 154 4 END
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PDBbind
11-mer
4yje
RCSB PDB
PDBbind
11-mer
4yk6
RCSB PDB
PDBbind
11-mer
4yv9
RCSB PDB
PDBbind
11-mer
4yy6
RCSB PDB
PDBbind
11-mer
4yyi
RCSB PDB
PDBbind
11-mer
4yym
RCSB PDB
PDBbind
11-mer
4yyn
RCSB PDB
PDBbind
11-mer
5a0e
RCSB PDB
PDBbind
11-mer
5agu
RCSB PDB
PDBbind
11-mer
5agv
RCSB PDB
PDBbind
11-mer
5ah2
RCSB PDB
PDBbind
11-mer
5awt
RCSB PDB
PDBbind
11-mer
5awu
RCSB PDB
PDBbind
11-mer
5b6c
RCSB PDB
PDBbind
11-mer
5c6v
RCSB PDB
PDBbind
11-mer
5c7e
RCSB PDB
PDBbind
11-mer
5c7f
RCSB PDB
PDBbind
11-mer
5csz
RCSB PDB
PDBbind
11-mer
5dah
RCSB PDB
PDBbind
11-mer
5ewz
RCSB PDB
PDBbind
11-mer
5ez0
RCSB PDB
PDBbind
11-mer
5hpm
RCSB PDB
PDBbind
11-mer
5ick
RCSB PDB
PDBbind
11-mer
5id0
RCSB PDB
PDBbind
11-mer
5igq
RCSB PDB
PDBbind
11-mer
5jin
RCSB PDB
PDBbind
11-mer
5jiy
RCSB PDB
PDBbind
11-mer
5jm4
RCSB PDB
PDBbind
11-mer
5kez
RCSB PDB
PDBbind
11-mer
5l3f
RCSB PDB
PDBbind
11-mer
5l3g
RCSB PDB
PDBbind
11-mer
5lgq
RCSB PDB
PDBbind
11-mer
5mlw
RCSB PDB
PDBbind
11-mer
5nne
RCSB PDB
PDBbind
11-mer
5svx
RCSB PDB
PDBbind
11-mer
5svy
RCSB PDB
PDBbind
11-mer
5tdr
RCSB PDB
PDBbind
11-mer
5tdw
RCSB PDB
PDBbind
11-mer
5tq1
RCSB PDB
PDBbind
11-mer
5tqs
RCSB PDB
PDBbind
11-mer
5vlk
RCSB PDB
PDBbind
11-mer
5xhz
RCSB PDB
PDBbind
11-mer
5ygd
RCSB PDB
PDBbind
11-mer
6au5
RCSB PDB
PDBbind
11-mer
6axj
RCSB PDB
PDBbind
11-mer
6axp
RCSB PDB
PDBbind
11-mer
6ayn
RCSB PDB
PDBbind
11-mer
6azk
RCSB PDB
PDBbind
11-mer
6azl
RCSB PDB
PDBbind
11-mer
6ct7
RCSB PDB
PDBbind
11-mer
6g0q
RCSB PDB
PDBbind
11-mer
6qzr
RCSB PDB
PDBbind
11-mer
6qtw
RCSB PDB
PDBbind
11-mer
6qs1
RCSB PDB
PDBbind
11-mer
6om2
RCSB PDB
PDBbind
11-mer
6i5n
RCSB PDB
PDBbind
11-mer
6i5j
RCSB PDB
PDBbind
11-mer
6i4x
RCSB PDB
PDBbind
11-mer
6hks
RCSB PDB
PDBbind
11-mer
6gy5
RCSB PDB
PDBbind
11-mer
6g8q
RCSB PDB
PDBbind
11-mer
6g8p
RCSB PDB
PDBbind
11-mer
6g8l
RCSB PDB
PDBbind
11-mer
6g8k
RCSB PDB
PDBbind
11-mer
6g8j
RCSB PDB
PDBbind
11-mer
6g8i
RCSB PDB
PDBbind
11-mer
6g6x
RCSB PDB
PDBbind
11-mer
Entry Information
PDB ID
2m3o
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase NEDD4
Ligand Name
11-mer
EC.Number
E.C.6.3.2
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd~5uM
Release Year
2013
Protein/NA Sequence
Check fasta file
Primary Reference
(2013) Biochim.Biophys.Acta Vol. 1834: pp. 1632-1641
Ligand Properties
Formula
C
4
9
H
7
6
N
1
1
O
1
5
Molecular Weight
1059.190
Exact Mass
1058.550
No. of atoms
151
No. of bonds
154
Polar Surface Area
390.26
LOGP Value
-2.82 (
Computed with XLOGP3
)
-1.95 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 11
No. of Hydrogen Bond Acceptors: 15
No. of Rotatable Bonds: 36
No. of Nitrogen and Oxygen Atoms: 26
No. of Rings: 4
Canonical SMILES
CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])C)C)C)C
InChI String
InChI=1S/C49H75N11O15/c1-24(2)21-32(42(68)51-23-37(64)65)56-46(72)39(29(7)62)57-41(67)26(4)52-43(69)33(22-30-14-16-31(63)17-15-30)55-40(66)25(3)53-44(70)34-11-8-18-58(34)48(74)36-13-10-20-60(36)49(75)35-12-9-19-59(35)47(73)27(5)54-45(71)38(50)28(6)61/h14-17,24-29,32-36,38-39,61-63H,8-13,18-23,50H2,1-7H3,(H,51,68)(H,52,69)(H,53,70)(H,54,71)(H,55,66)(H,56,72)(H,57,67)(H,64,65)/p+1/t25-,26-,27-,28+,29+,32-,33-,34-,35-,36-,38-,39-/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):
P37088
P46934
Entrez Gene ID
NCBI Entrez Gene ID:
6337
4734
ASD
Information of known allosteric effects of PDB entries
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