Browse entries in the PDBbind-CN Database
HEADER 2LTY_COMPLEX COMPND 2LTY_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 34 PRO GLY LEU PRO SER GLY TRP GLU GLU ARG LYS ASP ALA SEQRES 2 A 34 LYS GLY ARG THR TYR TYR VAL ASN HIS ASN ASN ARG THR SEQRES 3 A 34 THR THR TRP THR ARG PRO ILE GLY HET GLU A 35 239 ATOM 1 N PRO A 365 -14.272 -3.038 -5.069 1.00 15.00 N ATOM 2 CA PRO A 365 -13.184 -2.715 -4.127 1.00 15.00 C ATOM 3 C PRO A 365 -13.535 -1.492 -3.294 1.00 15.00 C ATOM 4 O PRO A 365 -13.690 -0.392 -3.826 1.00 15.00 O ATOM 5 CB PRO A 365 -11.907 -2.468 -4.915 1.00 15.00 C ATOM 6 CG PRO A 365 -12.342 -2.552 -6.338 1.00 15.00 C ATOM 7 CD PRO A 365 -13.614 -3.368 -6.344 1.00 15.00 C ATOM 8 HA PRO A 365 -13.040 -3.553 -3.445 1.00 0.00 H ATOM 9 HD3 PRO A 365 -14.246 -3.090 -7.187 1.00 0.00 H ATOM 10 HD2 PRO A 365 -13.388 -4.433 -6.397 1.00 0.00 H ATOM 11 HG3 PRO A 365 -11.576 -3.042 -6.939 1.00 0.00 H ATOM 12 HG2 PRO A 365 -12.531 -1.555 -6.735 1.00 0.00 H ATOM 13 HB2 PRO A 365 -11.498 -1.483 -4.692 1.00 0.00 H ATOM 14 HB3 PRO A 365 -11.160 -3.230 -4.692 1.00 0.00 H ATOM 15 N GLY A 366 -13.669 -1.690 -1.989 1.00 15.00 N ATOM 16 CA GLY A 366 -13.974 -0.588 -1.098 1.00 15.00 C ATOM 17 C GLY A 366 -12.736 0.217 -0.771 1.00 15.00 C ATOM 18 O GLY A 366 -11.750 -0.332 -0.275 1.00 15.00 O ATOM 19 HA3 GLY A 366 -14.394 -0.985 -0.174 1.00 0.00 H ATOM 20 HA2 GLY A 366 -14.705 0.064 -1.577 1.00 0.00 H ATOM 21 H GLY A 366 -13.554 -2.648 -1.600 1.00 0.00 H ATOM 22 N LEU A 367 -12.766 1.507 -1.070 1.00 15.00 N ATOM 23 CA LEU A 367 -11.613 2.365 -0.835 1.00 15.00 C ATOM 24 C LEU A 367 -11.794 3.142 0.468 1.00 15.00 C ATOM 25 O LEU A 367 -12.699 3.970 0.584 1.00 15.00 O ATOM 26 CB LEU A 367 -11.418 3.322 -2.020 1.00 15.00 C ATOM 27 CG LEU A 367 -9.985 3.840 -2.232 1.00 15.00 C ATOM 28 CD1 LEU A 367 -9.864 4.518 -3.587 1.00 15.00 C ATOM 29 CD2 LEU A 367 -9.574 4.809 -1.137 1.00 15.00 C ATOM 30 HA LEU A 367 -10.720 1.746 -0.744 1.00 0.00 H ATOM 31 HB2 LEU A 367 -11.723 2.799 -2.927 1.00 0.00 H ATOM 32 HB3 LEU A 367 -12.066 4.184 -1.864 1.00 0.00 H ATOM 33 HG LEU A 367 -9.316 2.980 -2.194 1.00 0.00 H ATOM 34 HD21 LEU A 367 -10.252 5.662 -1.135 1.00 0.00 H ATOM 35 HD22 LEU A 367 -9.619 4.305 -0.172 1.00 0.00 H ATOM 36 HD23 LEU A 367 -8.556 5.153 -1.321 1.00 0.00 H ATOM 37 HD11 LEU A 367 -10.104 3.802 -4.373 1.00 0.00 H ATOM 38 HD12 LEU A 367 -10.557 5.358 -3.635 1.00 0.00 H ATOM 39 HD13 LEU A 367 -8.844 4.879 -3.722 1.00 0.00 H ATOM 40 H LEU A 367 -13.630 1.915 -1.481 1.00 0.00 H ATOM 41 N PRO A 368 -10.936 2.880 1.467 1.00 15.00 N ATOM 42 CA PRO A 368 -10.989 3.564 2.752 1.00 15.00 C ATOM 43 C PRO A 368 -10.140 4.837 2.769 1.00 15.00 C ATOM 44 O PRO A 368 -9.107 4.924 2.102 1.00 15.00 O ATOM 45 CB PRO A 368 -10.416 2.524 3.711 1.00 15.00 C ATOM 46 CG PRO A 368 -9.490 1.685 2.890 1.00 15.00 C ATOM 47 CD PRO A 368 -9.875 1.858 1.441 1.00 15.00 C ATOM 48 HA PRO A 368 -11.996 3.896 3.005 1.00 0.00 H ATOM 49 HD3 PRO A 368 -9.023 2.200 0.853 1.00 0.00 H ATOM 50 HD2 PRO A 368 -10.250 0.922 1.026 1.00 0.00 H ATOM 51 HG3 PRO A 368 -9.585 0.638 3.177 1.00 0.00 H ATOM 52 HG2 PRO A 368 -8.461 2.010 3.042 1.00 0.00 H ATOM 53 HB2 PRO A 368 -9.872 3.011 4.520 1.00 0.00 H ATOM 54 HB3 PRO A 368 -11.215 1.911 4.129 1.00 0.00 H ATOM 55 N SER A 369 -10.561 5.800 3.575 1.00 15.00 N ATOM 56 CA SER A 369 -9.951 7.121 3.584 1.00 15.00 C ATOM 57 C SER A 369 -8.545 7.071 4.175 1.00 15.00 C ATOM 58 O SER A 369 -8.328 6.554 5.272 1.00 15.00 O ATOM 59 CB SER A 369 -10.823 8.069 4.409 1.00 15.00 C ATOM 60 OG SER A 369 -12.188 7.950 4.041 1.00 15.00 O ATOM 61 HA SER A 369 -9.875 7.479 2.557 1.00 0.00 H ATOM 62 HB2 SER A 369 -10.495 9.095 4.239 1.00 0.00 H ATOM 63 HB3 SER A 369 -10.715 7.825 5.466 1.00 0.00 H ATOM 64 HG SER A 369 -12.731 8.572 4.587 1.00 0.00 H ATOM 65 H SER A 369 -11.352 5.606 4.222 1.00 0.00 H ATOM 66 N GLY A 370 -7.590 7.608 3.427 1.00 15.00 N ATOM 67 CA GLY A 370 -6.214 7.623 3.868 1.00 15.00 C ATOM 68 C GLY A 370 -5.385 6.569 3.168 1.00 15.00 C ATOM 69 O GLY A 370 -4.161 6.539 3.304 1.00 15.00 O ATOM 70 HA3 GLY A 370 -6.186 7.438 4.942 1.00 0.00 H ATOM 71 HA2 GLY A 370 -5.787 8.604 3.658 1.00 0.00 H ATOM 72 H GLY A 370 -7.836 8.026 2.507 1.00 0.00 H ATOM 73 N TRP A 371 -6.053 5.697 2.428 1.00 15.00 N ATOM 74 CA TRP A 371 -5.384 4.624 1.707 1.00 15.00 C ATOM 75 C TRP A 371 -5.221 4.983 0.236 1.00 15.00 C ATOM 76 O TRP A 371 -6.127 5.549 -0.376 1.00 15.00 O ATOM 77 CB TRP A 371 -6.190 3.329 1.820 1.00 15.00 C ATOM 78 CG TRP A 371 -6.107 2.652 3.157 1.00 15.00 C ATOM 79 CD1 TRP A 371 -6.701 3.042 4.327 1.00 15.00 C ATOM 80 CD2 TRP A 371 -5.398 1.442 3.452 1.00 15.00 C ATOM 81 NE1 TRP A 371 -6.407 2.143 5.324 1.00 15.00 N ATOM 82 CE2 TRP A 371 -5.608 1.156 4.812 1.00 15.00 C ATOM 83 CE3 TRP A 371 -4.606 0.574 2.695 1.00 15.00 C ATOM 84 CZ2 TRP A 371 -5.057 0.038 5.433 1.00 15.00 C ATOM 85 CZ3 TRP A 371 -4.057 -0.535 3.312 1.00 15.00 C ATOM 86 CH2 TRP A 371 -4.285 -0.795 4.669 1.00 15.00 C ATOM 87 HA TRP A 371 -4.399 4.483 2.151 1.00 0.00 H ATOM 88 HB2 TRP A 371 -7.236 3.562 1.622 1.00 0.00 H ATOM 89 HB3 TRP A 371 -5.824 2.634 1.064 1.00 0.00 H ATOM 90 HE1 TRP A 371 -6.738 2.203 6.308 1.00 0.00 H ATOM 91 HD1 TRP A 371 -7.316 3.933 4.450 1.00 0.00 H ATOM 92 HZ2 TRP A 371 -5.234 -0.166 6.489 1.00 0.00 H ATOM 93 HH2 TRP A 371 -3.839 -1.678 5.126 1.00 0.00 H ATOM 94 HZ3 TRP A 371 -3.436 -1.218 2.732 1.00 0.00 H ATOM 95 HE3 TRP A 371 -4.425 0.768 1.638 1.00 0.00 H ATOM 96 H TRP A 371 -7.087 5.782 2.360 1.00 0.00 H ATOM 97 N GLU A 372 -4.070 4.644 -0.327 1.00 15.00 N ATOM 98 CA GLU A 372 -3.847 4.798 -1.755 1.00 15.00 C ATOM 99 C GLU A 372 -3.371 3.479 -2.358 1.00 15.00 C ATOM 100 O GLU A 372 -2.415 2.867 -1.877 1.00 15.00 O ATOM 101 CB GLU A 372 -2.840 5.910 -2.057 1.00 15.00 C ATOM 102 CG GLU A 372 -3.254 7.284 -1.567 1.00 15.00 C ATOM 103 CD GLU A 372 -2.242 8.338 -1.951 1.00 15.00 C ATOM 104 OE1 GLU A 372 -1.242 8.499 -1.226 1.00 15.00 O ATOM 105 OE2 GLU A 372 -2.420 8.983 -3.003 1.00 15.00 O ATOM 106 HA GLU A 372 -4.797 5.081 -2.209 1.00 0.00 H ATOM 107 HB2 GLU A 372 -1.893 5.650 -1.583 1.00 0.00 H ATOM 108 HB3 GLU A 372 -2.702 5.961 -3.137 1.00 0.00 H ATOM 109 HG2 GLU A 372 -4.218 7.541 -2.006 1.00 0.00 H ATOM 110 HG3 GLU A 372 -3.346 7.260 -0.481 1.00 0.00 H ATOM 111 H GLU A 372 -3.308 4.259 0.267 1.00 0.00 H ATOM 112 N GLU A 373 -4.046 3.051 -3.411 1.00 15.00 N ATOM 113 CA GLU A 373 -3.727 1.794 -4.074 1.00 15.00 C ATOM 114 C GLU A 373 -2.952 2.087 -5.324 1.00 15.00 C ATOM 115 O GLU A 373 -3.490 2.623 -6.294 1.00 15.00 O ATOM 116 CB GLU A 373 -4.996 1.070 -4.449 1.00 15.00 C ATOM 117 CG GLU A 373 -6.101 1.385 -3.494 1.00 15.00 C ATOM 118 CD GLU A 373 -7.449 0.920 -4.004 1.00 15.00 C ATOM 119 OE1 GLU A 373 -7.476 -0.004 -4.851 1.00 15.00 O ATOM 120 OE2 GLU A 373 -8.483 1.438 -3.543 1.00 15.00 O ATOM 121 HA GLU A 373 -3.141 1.171 -3.398 1.00 0.00 H ATOM 122 HB2 GLU A 373 -5.296 1.373 -5.452 1.00 0.00 H ATOM 123 HB3 GLU A 373 -4.810 -0.004 -4.436 1.00 0.00 H ATOM 124 HG2 GLU A 373 -5.896 0.891 -2.544 1.00 0.00 H ATOM 125 HG3 GLU A 373 -6.136 2.464 -3.341 1.00 0.00 H ATOM 126 H GLU A 373 -4.829 3.630 -3.777 1.00 0.00 H ATOM 127 N ARG A 374 -1.699 1.752 -5.311 1.00 15.00 N ATOM 128 CA ARG A 374 -0.820 2.216 -6.342 1.00 15.00 C ATOM 129 C ARG A 374 -0.119 1.058 -7.023 1.00 15.00 C ATOM 130 O ARG A 374 0.544 0.243 -6.380 1.00 15.00 O ATOM 131 CB ARG A 374 0.145 3.195 -5.708 1.00 15.00 C ATOM 132 CG ARG A 374 -0.575 4.367 -5.039 1.00 15.00 C ATOM 133 CD ARG A 374 0.372 5.104 -4.106 1.00 15.00 C ATOM 134 NE ARG A 374 -0.066 6.467 -3.811 1.00 15.00 N ATOM 135 CZ ARG A 374 0.588 7.561 -4.218 1.00 15.00 C ATOM 136 NH1 ARG A 374 1.675 7.450 -4.976 1.00 15.00 N ATOM 137 NH2 ARG A 374 0.155 8.765 -3.867 1.00 15.00 N ATOM 138 HA ARG A 374 -1.377 2.721 -7.131 1.00 0.00 H ATOM 139 HB2 ARG A 374 0.735 2.670 -4.956 1.00 0.00 H ATOM 140 HB3 ARG A 374 0.808 3.585 -6.481 1.00 0.00 H ATOM 141 HG2 ARG A 374 -0.933 5.055 -5.805 1.00 0.00 H ATOM 142 HG3 ARG A 374 -1.423 3.990 -4.467 1.00 0.00 H ATOM 143 HD2 ARG A 374 1.356 5.148 -4.573 1.00 0.00 H ATOM 144 HD3 ARG A 374 0.440 4.550 -3.170 1.00 0.00 H ATOM 145 HE ARG A 374 -0.935 6.594 -3.253 1.00 0.00 H ATOM 146 HH12 ARG A 374 2.180 8.304 -5.290 1.00 0.00 H ATOM 147 HH11 ARG A 374 2.020 6.510 -5.255 1.00 0.00 H ATOM 148 HH22 ARG A 374 0.665 9.614 -4.185 1.00 0.00 H ATOM 149 HH21 ARG A 374 -0.694 8.860 -3.274 1.00 0.00 H ATOM 150 H ARG A 374 -1.332 1.145 -4.550 1.00 0.00 H ATOM 151 N LYS A 375 -0.302 0.985 -8.331 1.00 15.00 N ATOM 152 CA LYS A 375 0.210 -0.116 -9.124 1.00 15.00 C ATOM 153 C LYS A 375 1.379 0.367 -9.970 1.00 15.00 C ATOM 154 O LYS A 375 1.211 1.213 -10.850 1.00 15.00 O ATOM 155 CB LYS A 375 -0.884 -0.699 -10.040 1.00 15.00 C ATOM 156 CG LYS A 375 -2.225 -0.988 -9.363 1.00 15.00 C ATOM 157 CD LYS A 375 -3.051 0.281 -9.153 1.00 15.00 C ATOM 158 CE LYS A 375 -4.506 -0.023 -8.825 1.00 15.00 C ATOM 159 NZ LYS A 375 -4.646 -0.932 -7.658 1.00 15.00 N ATOM 160 HA LYS A 375 0.541 -0.902 -8.445 1.00 0.00 H ATOM 161 HB2 LYS A 375 -1.061 0.012 -10.847 1.00 0.00 H ATOM 162 HB3 LYS A 375 -0.510 -1.634 -10.457 1.00 0.00 H ATOM 163 HG2 LYS A 375 -2.793 -1.677 -9.988 1.00 0.00 H ATOM 164 HG3 LYS A 375 -2.037 -1.449 -8.393 1.00 0.00 H ATOM 165 HD2 LYS A 375 -2.617 0.849 -8.330 1.00 0.00 H ATOM 166 HD3 LYS A 375 -3.014 0.878 -10.064 1.00 0.00 H ATOM 167 HE2 LYS A 375 -4.970 -0.493 -9.692 1.00 0.00 H ATOM 168 HE3 LYS A 375 -5.018 0.913 -8.603 1.00 0.00 H ATOM 169 HZ1 LYS A 375 -4.167 -1.832 -7.862 1.00 0.00 H ATOM 170 HZ2 LYS A 375 -4.213 -0.490 -6.822 1.00 0.00 H ATOM 171 HZ3 LYS A 375 -5.655 -1.108 -7.476 1.00 0.00 H ATOM 172 H LYS A 375 -0.831 1.743 -8.807 1.00 0.00 H ATOM 173 N ASP A 376 2.560 -0.152 -9.687 1.00 15.00 N ATOM 174 CA ASP A 376 3.763 0.225 -10.412 1.00 15.00 C ATOM 175 C ASP A 376 3.950 -0.701 -11.612 1.00 15.00 C ATOM 176 O ASP A 376 3.573 -1.872 -11.549 1.00 15.00 O ATOM 177 CB ASP A 376 4.975 0.163 -9.485 1.00 15.00 C ATOM 178 CG ASP A 376 6.092 1.083 -9.931 1.00 15.00 C ATOM 179 OD1 ASP A 376 6.422 1.100 -11.132 1.00 15.00 O ATOM 180 OD2 ASP A 376 6.658 1.786 -9.075 1.00 15.00 O ATOM 181 HA ASP A 376 3.663 1.248 -10.773 1.00 0.00 H ATOM 182 HB2 ASP A 376 4.663 0.452 -8.481 1.00 0.00 H ATOM 183 HB3 ASP A 376 5.350 -0.860 -9.467 1.00 0.00 H ATOM 184 H ASP A 376 2.632 -0.852 -8.922 1.00 0.00 H ATOM 185 N ALA A 377 4.567 -0.184 -12.674 1.00 15.00 N ATOM 186 CA ALA A 377 4.635 -0.868 -13.970 1.00 15.00 C ATOM 187 C ALA A 377 5.330 -2.232 -13.902 1.00 15.00 C ATOM 188 O ALA A 377 5.185 -3.046 -14.814 1.00 15.00 O ATOM 189 CB ALA A 377 5.342 0.016 -14.985 1.00 15.00 C ATOM 190 HA ALA A 377 3.606 -1.054 -14.277 1.00 0.00 H ATOM 191 HB1 ALA A 377 4.790 0.949 -15.099 1.00 0.00 H ATOM 192 HB2 ALA A 377 6.353 0.230 -14.637 1.00 0.00 H ATOM 193 HB3 ALA A 377 5.388 -0.500 -15.944 1.00 0.00 H ATOM 194 H ALA A 377 5.021 0.747 -12.580 1.00 0.00 H ATOM 195 N LYS A 378 6.077 -2.491 -12.830 1.00 15.00 N ATOM 196 CA LYS A 378 6.695 -3.808 -12.641 1.00 15.00 C ATOM 197 C LYS A 378 5.619 -4.852 -12.367 1.00 15.00 C ATOM 198 O LYS A 378 5.865 -6.053 -12.428 1.00 15.00 O ATOM 199 CB LYS A 378 7.696 -3.834 -11.476 1.00 15.00 C ATOM 200 CG LYS A 378 8.609 -2.626 -11.373 1.00 15.00 C ATOM 201 CD LYS A 378 8.034 -1.602 -10.412 1.00 15.00 C ATOM 202 CE LYS A 378 9.136 -0.866 -9.660 1.00 15.00 C ATOM 203 NZ LYS A 378 8.605 -0.050 -8.535 1.00 15.00 N ATOM 204 HA LYS A 378 7.236 -4.031 -13.561 1.00 0.00 H ATOM 205 HB2 LYS A 378 7.130 -3.908 -10.548 1.00 0.00 H ATOM 206 HB3 LYS A 378 8.321 -4.719 -11.590 1.00 0.00 H ATOM 207 HG2 LYS A 378 9.587 -2.946 -11.013 1.00 0.00 H ATOM 208 HG3 LYS A 378 8.716 -2.172 -12.358 1.00 0.00 H ATOM 209 HD2 LYS A 378 7.444 -0.879 -10.975 1.00 0.00 H ATOM 210 HD3 LYS A 378 7.392 -2.111 -9.693 1.00 0.00 H ATOM 211 HE2 LYS A 378 9.656 -0.208 -10.356 1.00 0.00 H ATOM 212 HE3 LYS A 378 9.838 -1.598 -9.261 1.00 0.00 H ATOM 213 HZ1 LYS A 378 7.939 0.658 -8.906 1.00 0.00 H ATOM 214 HZ2 LYS A 378 8.113 -0.670 -7.860 1.00 0.00 H ATOM 215 HZ3 LYS A 378 9.393 0.431 -8.055 1.00 0.00 H ATOM 216 H LYS A 378 6.224 -1.749 -12.117 1.00 0.00 H ATOM 217 N GLY A 379 4.428 -4.369 -12.053 1.00 15.00 N ATOM 218 CA GLY A 379 3.363 -5.219 -11.590 1.00 15.00 C ATOM 219 C GLY A 379 3.382 -5.345 -10.087 1.00 15.00 C ATOM 220 O GLY A 379 3.091 -6.400 -9.528 1.00 15.00 O ATOM 221 HA3 GLY A 379 3.479 -6.209 -12.032 1.00 0.00 H ATOM 222 HA2 GLY A 379 2.408 -4.794 -11.900 1.00 0.00 H ATOM 223 H GLY A 379 4.257 -3.347 -12.143 1.00 0.00 H ATOM 224 N ARG A 380 3.723 -4.242 -9.439 1.00 15.00 N ATOM 225 CA ARG A 380 3.762 -4.169 -7.991 1.00 15.00 C ATOM 226 C ARG A 380 2.595 -3.327 -7.492 1.00 15.00 C ATOM 227 O ARG A 380 2.574 -2.114 -7.690 1.00 15.00 O ATOM 228 CB ARG A 380 5.088 -3.554 -7.541 1.00 15.00 C ATOM 229 CG ARG A 380 6.303 -4.389 -7.910 1.00 15.00 C ATOM 230 CD ARG A 380 6.614 -5.422 -6.843 1.00 15.00 C ATOM 231 NE ARG A 380 7.111 -4.792 -5.622 1.00 15.00 N ATOM 232 CZ ARG A 380 7.454 -5.451 -4.521 1.00 15.00 C ATOM 233 NH1 ARG A 380 7.334 -6.775 -4.456 1.00 15.00 N ATOM 234 NH2 ARG A 380 7.920 -4.773 -3.481 1.00 15.00 N ATOM 235 HA ARG A 380 3.680 -5.172 -7.573 1.00 0.00 H ATOM 236 HB2 ARG A 380 5.189 -2.574 -8.007 1.00 0.00 H ATOM 237 HB3 ARG A 380 5.065 -3.439 -6.457 1.00 0.00 H ATOM 238 HG2 ARG A 380 6.108 -4.901 -8.852 1.00 0.00 H ATOM 239 HG3 ARG A 380 7.163 -3.730 -8.027 1.00 0.00 H ATOM 240 HD2 ARG A 380 7.371 -6.108 -7.223 1.00 0.00 H ATOM 241 HD3 ARG A 380 5.706 -5.978 -6.611 1.00 0.00 H ATOM 242 HE ARG A 380 7.203 -3.756 -5.614 1.00 0.00 H ATOM 243 HH12 ARG A 380 7.606 -7.280 -3.588 1.00 0.00 H ATOM 244 HH11 ARG A 380 6.968 -7.305 -5.273 1.00 0.00 H ATOM 245 HH22 ARG A 380 8.193 -5.276 -2.612 1.00 0.00 H ATOM 246 HH21 ARG A 380 8.013 -3.739 -3.534 1.00 0.00 H ATOM 247 H ARG A 380 3.972 -3.396 -9.989 1.00 0.00 H ATOM 248 N THR A 381 1.610 -3.968 -6.887 1.00 15.00 N ATOM 249 CA THR A 381 0.432 -3.261 -6.415 1.00 15.00 C ATOM 250 C THR A 381 0.376 -3.272 -4.891 1.00 15.00 C ATOM 251 O THR A 381 0.004 -4.273 -4.284 1.00 15.00 O ATOM 252 CB THR A 381 -0.853 -3.886 -6.986 1.00 15.00 C ATOM 253 OG1 THR A 381 -0.702 -4.101 -8.398 1.00 15.00 O ATOM 254 CG2 THR A 381 -2.051 -2.986 -6.742 1.00 15.00 C ATOM 255 HA THR A 381 0.502 -2.230 -6.762 1.00 0.00 H ATOM 256 HB THR A 381 -1.022 -4.837 -6.481 1.00 0.00 H ATOM 257 HG1 THR A 381 -1.531 -4.503 -8.760 1.00 0.00 H ATOM 258 HG23 THR A 381 -2.168 -2.821 -5.671 1.00 0.00 H ATOM 259 HG21 THR A 381 -1.894 -2.031 -7.243 1.00 0.00 H ATOM 260 HG22 THR A 381 -2.948 -3.462 -7.138 1.00 0.00 H ATOM 261 H THR A 381 1.680 -4.996 -6.746 1.00 0.00 H ATOM 262 N TYR A 382 0.768 -2.164 -4.284 1.00 15.00 N ATOM 263 CA TYR A 382 0.803 -2.058 -2.837 1.00 15.00 C ATOM 264 C TYR A 382 -0.314 -1.152 -2.323 1.00 15.00 C ATOM 265 O TYR A 382 -0.545 -0.060 -2.851 1.00 15.00 O ATOM 266 CB TYR A 382 2.177 -1.542 -2.380 1.00 15.00 C ATOM 267 CG TYR A 382 2.733 -0.404 -3.218 1.00 15.00 C ATOM 268 CD1 TYR A 382 2.323 0.907 -3.012 1.00 15.00 C ATOM 269 CD2 TYR A 382 3.671 -0.647 -4.215 1.00 15.00 C ATOM 270 CE1 TYR A 382 2.828 1.940 -3.775 1.00 15.00 C ATOM 271 CE2 TYR A 382 4.180 0.383 -4.983 1.00 15.00 C ATOM 272 CZ TYR A 382 3.756 1.675 -4.759 1.00 15.00 C ATOM 273 OH TYR A 382 4.257 2.705 -5.524 1.00 15.00 O ATOM 274 HA TYR A 382 0.643 -3.050 -2.416 1.00 0.00 H ATOM 275 HB3 TYR A 382 2.883 -2.371 -2.420 1.00 0.00 H ATOM 276 HB2 TYR A 382 2.085 -1.194 -1.351 1.00 0.00 H ATOM 277 HD2 TYR A 382 4.011 -1.667 -4.394 1.00 0.00 H ATOM 278 HE2 TYR A 382 4.913 0.175 -5.762 1.00 0.00 H ATOM 279 HE1 TYR A 382 2.494 2.963 -3.600 1.00 0.00 H ATOM 280 HD1 TYR A 382 1.590 1.123 -2.235 1.00 0.00 H ATOM 281 HH TYR A 382 3.850 3.559 -5.233 1.00 0.00 H ATOM 282 H TYR A 382 1.059 -1.347 -4.859 1.00 0.00 H ATOM 283 N TYR A 383 -1.016 -1.625 -1.304 1.00 15.00 N ATOM 284 CA TYR A 383 -2.016 -0.819 -0.625 1.00 15.00 C ATOM 285 C TYR A 383 -1.364 -0.102 0.540 1.00 15.00 C ATOM 286 O TYR A 383 -0.936 -0.741 1.502 1.00 15.00 O ATOM 287 CB TYR A 383 -3.161 -1.690 -0.106 1.00 15.00 C ATOM 288 CG TYR A 383 -3.882 -2.465 -1.180 1.00 15.00 C ATOM 289 CD1 TYR A 383 -3.450 -3.728 -1.561 1.00 15.00 C ATOM 290 CD2 TYR A 383 -4.999 -1.936 -1.808 1.00 15.00 C ATOM 291 CE1 TYR A 383 -4.109 -4.441 -2.541 1.00 15.00 C ATOM 292 CE2 TYR A 383 -5.664 -2.642 -2.787 1.00 15.00 C ATOM 293 CZ TYR A 383 -5.218 -3.893 -3.152 1.00 15.00 C ATOM 294 OH TYR A 383 -5.886 -4.592 -4.132 1.00 15.00 O ATOM 295 HA TYR A 383 -2.425 -0.099 -1.334 1.00 0.00 H ATOM 296 HB3 TYR A 383 -3.883 -1.044 0.394 1.00 0.00 H ATOM 297 HB2 TYR A 383 -2.752 -2.400 0.613 1.00 0.00 H ATOM 298 HD2 TYR A 383 -5.357 -0.947 -1.523 1.00 0.00 H ATOM 299 HE2 TYR A 383 -6.541 -2.212 -3.271 1.00 0.00 H ATOM 300 HE1 TYR A 383 -3.756 -5.431 -2.831 1.00 0.00 H ATOM 301 HD1 TYR A 383 -2.575 -4.164 -1.078 1.00 0.00 H ATOM 302 HH TYR A 383 -5.442 -5.465 -4.274 1.00 0.00 H ATOM 303 H TYR A 383 -0.847 -2.599 -0.982 1.00 0.00 H ATOM 304 N VAL A 384 -1.250 1.209 0.444 1.00 15.00 N ATOM 305 CA VAL A 384 -0.589 1.975 1.486 1.00 15.00 C ATOM 306 C VAL A 384 -1.566 2.890 2.208 1.00 15.00 C ATOM 307 O VAL A 384 -2.538 3.362 1.626 1.00 15.00 O ATOM 308 CB VAL A 384 0.587 2.803 0.933 1.00 15.00 C ATOM 309 CG1 VAL A 384 1.703 1.893 0.450 1.00 15.00 C ATOM 310 CG2 VAL A 384 0.135 3.720 -0.185 1.00 15.00 C ATOM 311 HA VAL A 384 -0.193 1.251 2.198 1.00 0.00 H ATOM 312 HB VAL A 384 0.968 3.422 1.745 1.00 0.00 H ATOM 313 HG11 VAL A 384 2.059 1.285 1.281 1.00 0.00 H ATOM 314 HG12 VAL A 384 1.325 1.245 -0.340 1.00 0.00 H ATOM 315 HG13 VAL A 384 2.523 2.499 0.064 1.00 0.00 H ATOM 316 HG21 VAL A 384 -0.282 3.123 -0.996 1.00 0.00 H ATOM 317 HG22 VAL A 384 -0.625 4.404 0.193 1.00 0.00 H ATOM 318 HG23 VAL A 384 0.988 4.290 -0.553 1.00 0.00 H ATOM 319 H VAL A 384 -1.638 1.699 -0.387 1.00 0.00 H ATOM 320 N ASN A 385 -1.304 3.128 3.479 1.00 15.00 N ATOM 321 CA ASN A 385 -2.179 3.944 4.302 1.00 15.00 C ATOM 322 C ASN A 385 -1.406 5.074 4.967 1.00 15.00 C ATOM 323 O ASN A 385 -0.400 4.837 5.630 1.00 15.00 O ATOM 324 CB ASN A 385 -2.844 3.085 5.379 1.00 15.00 C ATOM 325 CG ASN A 385 -3.794 3.894 6.245 1.00 15.00 C ATOM 326 OD1 ASN A 385 -3.887 3.687 7.448 1.00 15.00 O ATOM 327 ND2 ASN A 385 -4.526 4.816 5.633 1.00 15.00 N ATOM 328 HA ASN A 385 -2.942 4.374 3.653 1.00 0.00 H ATOM 329 HB2 ASN A 385 -3.403 2.284 4.895 1.00 0.00 H ATOM 330 HB3 ASN A 385 -2.070 2.654 6.013 1.00 0.00 H ATOM 331 HD22 ASN A 385 -4.423 4.967 4.609 1.00 0.00 H ATOM 332 HD21 ASN A 385 -5.203 5.388 6.177 1.00 0.00 H ATOM 333 H ASN A 385 -0.447 2.720 3.903 1.00 0.00 H ATOM 334 N HIS A 386 -1.897 6.299 4.805 1.00 15.00 N ATOM 335 CA HIS A 386 -1.291 7.461 5.456 1.00 15.00 C ATOM 336 C HIS A 386 -1.815 7.614 6.882 1.00 15.00 C ATOM 337 O HIS A 386 -1.246 8.357 7.678 1.00 15.00 O ATOM 338 CB HIS A 386 -1.582 8.756 4.684 1.00 15.00 C ATOM 339 CG HIS A 386 -0.938 8.857 3.332 1.00 15.00 C ATOM 340 ND1 HIS A 386 0.215 9.577 3.102 1.00 15.00 N ATOM 341 CD2 HIS A 386 -1.318 8.369 2.129 1.00 15.00 C ATOM 342 CE1 HIS A 386 0.512 9.533 1.816 1.00 15.00 C ATOM 343 NE2 HIS A 386 -0.404 8.805 1.203 1.00 15.00 N ATOM 344 HA HIS A 386 -0.214 7.291 5.472 1.00 0.00 H ATOM 345 HB2 HIS A 386 -2.661 8.833 4.550 1.00 0.00 H ATOM 346 HB3 HIS A 386 -1.232 9.594 5.287 1.00 0.00 H ATOM 347 HD2 HIS A 386 -2.189 7.745 1.932 1.00 0.00 H ATOM 348 HE1 HIS A 386 1.367 10.015 1.342 1.00 0.00 H ATOM 349 H HIS A 386 -2.732 6.435 4.201 1.00 0.00 H ATOM 350 N ASN A 387 -2.911 6.919 7.191 1.00 15.00 N ATOM 351 CA ASN A 387 -3.563 7.044 8.497 1.00 15.00 C ATOM 352 C ASN A 387 -2.706 6.423 9.599 1.00 15.00 C ATOM 353 O ASN A 387 -2.223 7.120 10.489 1.00 15.00 O ATOM 354 CB ASN A 387 -4.952 6.391 8.480 1.00 15.00 C ATOM 355 CG ASN A 387 -5.665 6.476 9.822 1.00 15.00 C ATOM 356 OD1 ASN A 387 -5.526 7.452 10.559 1.00 15.00 O ATOM 357 ND2 ASN A 387 -6.428 5.442 10.149 1.00 15.00 N ATOM 358 HA ASN A 387 -3.680 8.107 8.707 1.00 0.00 H ATOM 359 HB2 ASN A 387 -5.563 6.892 7.729 1.00 0.00 H ATOM 360 HB3 ASN A 387 -4.839 5.340 8.212 1.00 0.00 H ATOM 361 HD22 ASN A 387 -6.519 4.636 9.498 1.00 0.00 H ATOM 362 HD21 ASN A 387 -6.936 5.437 11.057 1.00 0.00 H ATOM 363 H ASN A 387 -3.314 6.270 6.485 1.00 0.00 H ATOM 364 N ASN A 388 -2.512 5.113 9.529 1.00 15.00 N ATOM 365 CA ASN A 388 -1.702 4.404 10.516 1.00 15.00 C ATOM 366 C ASN A 388 -0.257 4.279 10.044 1.00 15.00 C ATOM 367 O ASN A 388 0.631 3.926 10.822 1.00 15.00 O ATOM 368 CB ASN A 388 -2.293 3.021 10.839 1.00 15.00 C ATOM 369 CG ASN A 388 -2.494 2.137 9.618 1.00 15.00 C ATOM 370 OD1 ASN A 388 -1.772 2.234 8.628 1.00 15.00 O ATOM 371 ND2 ASN A 388 -3.492 1.271 9.678 1.00 15.00 N ATOM 372 HA ASN A 388 -1.712 4.991 11.434 1.00 0.00 H ATOM 373 HB2 ASN A 388 -1.617 2.510 11.525 1.00 0.00 H ATOM 374 HB3 ASN A 388 -3.259 3.165 11.322 1.00 0.00 H ATOM 375 HD22 ASN A 388 -4.083 1.217 10.532 1.00 0.00 H ATOM 376 HD21 ASN A 388 -3.686 0.645 8.871 1.00 0.00 H ATOM 377 H ASN A 388 -2.948 4.577 8.752 1.00 0.00 H ATOM 378 N ARG A 389 -0.055 4.539 8.751 1.00 15.00 N ATOM 379 CA ARG A 389 1.247 4.418 8.100 1.00 15.00 C ATOM 380 C ARG A 389 1.650 2.953 8.011 1.00 15.00 C ATOM 381 O ARG A 389 2.523 2.473 8.736 1.00 15.00 O ATOM 382 CB ARG A 389 2.317 5.255 8.806 1.00 15.00 C ATOM 383 CG ARG A 389 1.934 6.720 8.938 1.00 15.00 C ATOM 384 CD ARG A 389 3.021 7.525 9.622 1.00 15.00 C ATOM 385 NE ARG A 389 2.567 8.876 9.958 1.00 15.00 N ATOM 386 CZ ARG A 389 3.366 9.936 10.047 1.00 15.00 C ATOM 387 NH1 ARG A 389 4.656 9.826 9.755 1.00 15.00 N ATOM 388 NH2 ARG A 389 2.866 11.111 10.413 1.00 15.00 N ATOM 389 HA ARG A 389 1.161 4.815 7.089 1.00 0.00 H ATOM 390 HB2 ARG A 389 2.476 4.846 9.804 1.00 0.00 H ATOM 391 HB3 ARG A 389 3.243 5.188 8.235 1.00 0.00 H ATOM 392 HG2 ARG A 389 1.762 7.131 7.943 1.00 0.00 H ATOM 393 HG3 ARG A 389 1.018 6.794 9.524 1.00 0.00 H ATOM 394 HD2 ARG A 389 3.880 7.597 8.955 1.00 0.00 H ATOM 395 HD3 ARG A 389 3.316 7.013 10.538 1.00 0.00 H ATOM 396 HE ARG A 389 1.553 9.016 10.139 1.00 0.00 H ATOM 397 HH12 ARG A 389 5.278 10.657 9.826 1.00 0.00 H ATOM 398 HH11 ARG A 389 5.045 8.909 9.456 1.00 0.00 H ATOM 399 HH22 ARG A 389 3.488 11.942 10.484 1.00 0.00 H ATOM 400 HH21 ARG A 389 1.853 11.200 10.629 1.00 0.00 H ATOM 401 H ARG A 389 -0.867 4.844 8.177 1.00 0.00 H ATOM 402 N THR A 390 0.934 2.240 7.159 1.00 15.00 N ATOM 403 CA THR A 390 1.104 0.809 6.986 1.00 15.00 C ATOM 404 C THR A 390 0.746 0.413 5.551 1.00 15.00 C ATOM 405 O THR A 390 -0.075 1.071 4.918 1.00 15.00 O ATOM 406 CB THR A 390 0.215 0.051 8.001 1.00 15.00 C ATOM 407 OG1 THR A 390 0.753 0.206 9.319 1.00 15.00 O ATOM 408 CG2 THR A 390 0.082 -1.422 7.662 1.00 15.00 C ATOM 409 HA THR A 390 2.145 0.542 7.168 1.00 0.00 H ATOM 410 HB THR A 390 -0.785 0.483 7.953 1.00 0.00 H ATOM 411 HG1 THR A 390 0.776 1.167 9.554 1.00 0.00 H ATOM 412 HG23 THR A 390 -0.328 -1.527 6.658 1.00 0.00 H ATOM 413 HG21 THR A 390 1.064 -1.894 7.706 1.00 0.00 H ATOM 414 HG22 THR A 390 -0.585 -1.900 8.380 1.00 0.00 H ATOM 415 H THR A 390 0.216 2.727 6.586 1.00 0.00 H ATOM 416 N THR A 391 1.377 -0.633 5.030 1.00 15.00 N ATOM 417 CA THR A 391 1.054 -1.121 3.698 1.00 15.00 C ATOM 418 C THR A 391 0.943 -2.648 3.689 1.00 15.00 C ATOM 419 O THR A 391 1.648 -3.337 4.430 1.00 15.00 O ATOM 420 CB THR A 391 2.085 -0.641 2.650 1.00 15.00 C ATOM 421 OG1 THR A 391 1.801 -1.214 1.367 1.00 15.00 O ATOM 422 CG2 THR A 391 3.507 -0.983 3.060 1.00 15.00 C ATOM 423 HA THR A 391 0.085 -0.704 3.423 1.00 0.00 H ATOM 424 HB THR A 391 2.002 0.444 2.589 1.00 0.00 H ATOM 425 HG1 THR A 391 0.895 -0.939 1.077 1.00 0.00 H ATOM 426 HG23 THR A 391 3.718 -0.545 4.036 1.00 0.00 H ATOM 427 HG21 THR A 391 3.617 -2.066 3.115 1.00 0.00 H ATOM 428 HG22 THR A 391 4.203 -0.582 2.323 1.00 0.00 H ATOM 429 H THR A 391 2.115 -1.112 5.584 1.00 0.00 H ATOM 430 N THR A 392 0.039 -3.167 2.864 1.00 15.00 N ATOM 431 CA THR A 392 -0.253 -4.591 2.833 1.00 15.00 C ATOM 432 C THR A 392 -0.695 -5.025 1.435 1.00 15.00 C ATOM 433 O THR A 392 -1.236 -4.219 0.676 1.00 15.00 O ATOM 434 CB THR A 392 -1.344 -4.962 3.864 1.00 15.00 C ATOM 435 OG1 THR A 392 -1.581 -6.376 3.836 1.00 15.00 O ATOM 436 CG2 THR A 392 -2.642 -4.211 3.584 1.00 15.00 C ATOM 437 HA THR A 392 0.665 -5.118 3.094 1.00 0.00 H ATOM 438 HB THR A 392 -0.991 -4.673 4.854 1.00 0.00 H ATOM 439 HG1 THR A 392 -2.280 -6.605 4.498 1.00 0.00 H ATOM 440 HG23 THR A 392 -2.452 -3.138 3.607 1.00 0.00 H ATOM 441 HG21 THR A 392 -3.019 -4.493 2.601 1.00 0.00 H ATOM 442 HG22 THR A 392 -3.380 -4.467 4.344 1.00 0.00 H ATOM 443 H THR A 392 -0.476 -2.534 2.220 1.00 0.00 H ATOM 444 N TRP A 393 -0.417 -6.279 1.077 1.00 15.00 N ATOM 445 CA TRP A 393 -0.870 -6.827 -0.200 1.00 15.00 C ATOM 446 C TRP A 393 -2.356 -7.196 -0.133 1.00 15.00 C ATOM 447 O TRP A 393 -2.978 -7.495 -1.152 1.00 15.00 O ATOM 448 CB TRP A 393 -0.075 -8.082 -0.591 1.00 15.00 C ATOM 449 CG TRP A 393 1.416 -7.912 -0.599 1.00 15.00 C ATOM 450 CD1 TRP A 393 2.319 -8.618 0.147 1.00 15.00 C ATOM 451 CD2 TRP A 393 2.185 -6.992 -1.390 1.00 15.00 C ATOM 452 NE1 TRP A 393 3.593 -8.202 -0.138 1.00 15.00 N ATOM 453 CE2 TRP A 393 3.538 -7.201 -1.069 1.00 15.00 C ATOM 454 CE3 TRP A 393 1.865 -6.013 -2.336 1.00 15.00 C ATOM 455 CZ2 TRP A 393 4.567 -6.472 -1.657 1.00 15.00 C ATOM 456 CZ3 TRP A 393 2.889 -5.286 -2.916 1.00 15.00 C ATOM 457 CH2 TRP A 393 4.226 -5.519 -2.574 1.00 15.00 C ATOM 458 HA TRP A 393 -0.709 -6.054 -0.951 1.00 0.00 H ATOM 459 HB2 TRP A 393 -0.322 -8.873 0.117 1.00 0.00 H ATOM 460 HB3 TRP A 393 -0.387 -8.382 -1.592 1.00 0.00 H ATOM 461 HE1 TRP A 393 4.462 -8.586 0.285 1.00 0.00 H ATOM 462 HD1 TRP A 393 2.063 -9.398 0.864 1.00 0.00 H ATOM 463 HZ2 TRP A 393 5.609 -6.655 -1.395 1.00 0.00 H ATOM 464 HH2 TRP A 393 5.010 -4.929 -3.048 1.00 0.00 H ATOM 465 HZ3 TRP A 393 2.650 -4.518 -3.652 1.00 0.00 H ATOM 466 HE3 TRP A 393 0.827 -5.826 -2.611 1.00 0.00 H ATOM 467 H TRP A 393 0.135 -6.881 1.721 1.00 0.00 H ATOM 468 N THR A 394 -2.906 -7.198 1.074 1.00 15.00 N ATOM 469 CA THR A 394 -4.288 -7.608 1.288 1.00 15.00 C ATOM 470 C THR A 394 -5.243 -6.433 1.117 1.00 15.00 C ATOM 471 O THR A 394 -4.879 -5.286 1.378 1.00 15.00 O ATOM 472 CB THR A 394 -4.473 -8.207 2.698 1.00 15.00 C ATOM 473 OG1 THR A 394 -4.114 -7.239 3.696 1.00 15.00 O ATOM 474 CG2 THR A 394 -3.623 -9.456 2.873 1.00 15.00 C ATOM 475 HA THR A 394 -4.518 -8.367 0.540 1.00 0.00 H ATOM 476 HB THR A 394 -5.522 -8.479 2.815 1.00 0.00 H ATOM 477 HG1 THR A 394 -3.167 -6.978 3.575 1.00 0.00 H ATOM 478 HG23 THR A 394 -3.897 -10.190 2.115 1.00 0.00 H ATOM 479 HG21 THR A 394 -2.570 -9.196 2.765 1.00 0.00 H ATOM 480 HG22 THR A 394 -3.795 -9.875 3.864 1.00 0.00 H ATOM 481 H THR A 394 -2.335 -6.899 1.890 1.00 0.00 H ATOM 482 N ARG A 395 -6.464 -6.715 0.680 1.00 15.00 N ATOM 483 CA ARG A 395 -7.475 -5.678 0.549 1.00 15.00 C ATOM 484 C ARG A 395 -8.080 -5.356 1.912 1.00 15.00 C ATOM 485 O ARG A 395 -8.679 -6.221 2.554 1.00 15.00 O ATOM 486 CB ARG A 395 -8.585 -6.105 -0.416 1.00 15.00 C ATOM 487 CG ARG A 395 -9.544 -4.975 -0.749 1.00 15.00 C ATOM 488 CD ARG A 395 -8.822 -3.868 -1.494 1.00 15.00 C ATOM 489 NE ARG A 395 -9.544 -2.598 -1.475 1.00 15.00 N ATOM 490 CZ ARG A 395 -9.313 -1.622 -2.349 1.00 15.00 C ATOM 491 NH1 ARG A 395 -8.596 -1.872 -3.433 1.00 15.00 N ATOM 492 NH2 ARG A 395 -9.848 -0.421 -2.179 1.00 15.00 N ATOM 493 HA ARG A 395 -6.990 -4.789 0.147 1.00 0.00 H ATOM 494 HB2 ARG A 395 -8.127 -6.457 -1.340 1.00 0.00 H ATOM 495 HB3 ARG A 395 -9.150 -6.918 0.040 1.00 0.00 H ATOM 496 HG2 ARG A 395 -10.351 -5.361 -1.372 1.00 0.00 H ATOM 497 HG3 ARG A 395 -9.961 -4.574 0.175 1.00 0.00 H ATOM 498 HD2 ARG A 395 -8.690 -4.177 -2.531 1.00 0.00 H ATOM 499 HD3 ARG A 395 -7.846 -3.719 -1.033 1.00 0.00 H ATOM 500 HE ARG A 395 -10.271 -2.450 -0.746 1.00 0.00 H ATOM 501 HH12 ARG A 395 -8.411 -1.114 -4.121 1.00 0.00 H ATOM 502 HH11 ARG A 395 -8.217 -2.827 -3.597 1.00 0.00 H ATOM 503 HH22 ARG A 395 -9.660 0.334 -2.869 1.00 0.00 H ATOM 504 HH21 ARG A 395 -10.455 -0.234 -1.356 1.00 0.00 H ATOM 505 H ARG A 395 -6.702 -7.695 0.427 1.00 0.00 H ATOM 506 N PRO A 396 -7.922 -4.110 2.375 1.00 15.00 N ATOM 507 CA PRO A 396 -8.474 -3.668 3.657 1.00 15.00 C ATOM 508 C PRO A 396 -9.975 -3.391 3.565 1.00 15.00 C ATOM 509 O PRO A 396 -10.447 -2.790 2.598 1.00 15.00 O ATOM 510 CB PRO A 396 -7.698 -2.382 3.934 1.00 15.00 C ATOM 511 CG PRO A 396 -7.392 -1.835 2.580 1.00 15.00 C ATOM 512 CD PRO A 396 -7.188 -3.029 1.687 1.00 15.00 C ATOM 513 HA PRO A 396 -8.374 -4.418 4.442 1.00 0.00 H ATOM 514 HD3 PRO A 396 -7.602 -2.848 0.695 1.00 0.00 H ATOM 515 HD2 PRO A 396 -6.129 -3.273 1.599 1.00 0.00 H ATOM 516 HG3 PRO A 396 -6.488 -1.227 2.612 1.00 0.00 H ATOM 517 HG2 PRO A 396 -8.223 -1.229 2.219 1.00 0.00 H ATOM 518 HB2 PRO A 396 -8.305 -1.680 4.506 1.00 0.00 H ATOM 519 HB3 PRO A 396 -6.780 -2.595 4.481 1.00 0.00 H ATOM 520 N ILE A 397 -10.716 -3.834 4.571 1.00 15.00 N ATOM 521 CA ILE A 397 -12.156 -3.616 4.609 1.00 15.00 C ATOM 522 C ILE A 397 -12.471 -2.287 5.291 1.00 15.00 C ATOM 523 O ILE A 397 -13.199 -1.452 4.750 1.00 15.00 O ATOM 524 CB ILE A 397 -12.904 -4.762 5.346 1.00 15.00 C ATOM 525 CG1 ILE A 397 -12.768 -6.095 4.597 1.00 15.00 C ATOM 526 CG2 ILE A 397 -14.375 -4.416 5.526 1.00 15.00 C ATOM 527 CD1 ILE A 397 -11.441 -6.790 4.801 1.00 15.00 C ATOM 528 HA ILE A 397 -12.503 -3.597 3.576 1.00 0.00 H ATOM 529 HB ILE A 397 -12.443 -4.874 6.327 1.00 0.00 H ATOM 530 HG12 ILE A 397 -13.559 -6.762 4.940 1.00 0.00 H ATOM 531 HG13 ILE A 397 -12.893 -5.903 3.531 1.00 0.00 H ATOM 532 HD11 ILE A 397 -10.636 -6.143 4.452 1.00 0.00 H ATOM 533 HD12 ILE A 397 -11.303 -7.003 5.861 1.00 0.00 H ATOM 534 HD13 ILE A 397 -11.430 -7.723 4.237 1.00 0.00 H ATOM 535 HG21 ILE A 397 -14.463 -3.502 6.114 1.00 0.00 H ATOM 536 HG22 ILE A 397 -14.834 -4.266 4.549 1.00 0.00 H ATOM 537 HG23 ILE A 397 -14.878 -5.232 6.044 1.00 0.00 H ATOM 538 H ILE A 397 -10.259 -4.349 5.351 1.00 0.00 H ATOM 539 N GLY A 398 -11.914 -2.097 6.479 1.00 15.00 N ATOM 540 CA GLY A 398 -12.135 -0.869 7.210 1.00 15.00 C ATOM 541 C GLY A 398 -11.096 0.177 6.875 1.00 15.00 C ATOM 542 O GLY A 398 -11.433 1.382 6.886 1.00 15.00 O ATOM 543 HA3 GLY A 398 -12.091 -1.081 8.278 1.00 0.00 H ATOM 544 HA2 GLY A 398 -13.122 -0.480 6.958 1.00 0.00 H ATOM 545 OXT GLY A 398 -9.940 -0.201 6.602 1.00 15.00 O ATOM 546 H GLY A 398 -11.312 -2.839 6.890 1.00 0.00 H TER 547 GLY A 398 HETATM 548 N GLU A 1 -0.892 -12.102 -3.233 1.00 0.24 N HETATM 549 CA GLU A 1 0.112 -11.838 -4.290 1.00 0.07 C HETATM 550 C GLU A 1 1.373 -12.674 -4.071 1.00 0.23 C HETATM 551 O GLU A 1 2.163 -12.857 -4.995 1.00 -0.39 O HETATM 552 N GLU A 1 1.577 -13.141 -2.832 1.00 -0.26 N HETATM 553 CA GLU A 1 2.725 -13.990 -2.474 1.00 0.13 C HETATM 554 C GLU A 1 4.048 -13.226 -2.581 1.00 0.20 C HETATM 555 O GLU A 1 5.127 -13.811 -2.460 1.00 -0.39 O HETATM 556 N GLU A 1 3.953 -11.916 -2.759 1.00 -0.26 N HETATM 557 CA GLU A 1 5.125 -11.059 -2.888 1.00 0.13 C HETATM 558 C GLU A 1 5.784 -10.820 -1.534 1.00 0.20 C HETATM 559 O GLU A 1 5.123 -10.889 -0.495 1.00 -0.39 O HETATM 560 N GLU A 1 7.081 -10.529 -1.561 1.00 -0.26 N HETATM 561 CA GLU A 1 7.824 -10.165 -0.360 1.00 0.15 C HETATM 562 C GLU A 1 7.156 -8.956 0.293 1.00 0.21 C HETATM 563 O GLU A 1 6.649 -8.085 -0.409 1.00 -0.39 O HETATM 564 N GLU A 1 7.163 -8.880 1.636 1.00 -0.25 N HETATM 565 CA GLU A 1 6.472 -7.818 2.382 1.00 0.13 C HETATM 566 C GLU A 1 6.776 -6.422 1.842 1.00 0.21 C HETATM 567 O GLU A 1 7.936 -6.092 1.577 1.00 -0.39 O HETATM 568 N GLU A 1 5.725 -5.595 1.674 1.00 -0.25 N HETATM 569 CA GLU A 1 5.836 -4.252 1.089 1.00 0.13 C HETATM 570 C GLU A 1 6.946 -3.409 1.701 1.00 0.21 C HETATM 571 O GLU A 1 7.260 -3.534 2.889 1.00 -0.39 O HETATM 572 N GLU A 1 7.521 -2.510 0.889 1.00 -0.25 N HETATM 573 CA GLU A 1 8.590 -1.607 1.321 1.00 0.13 C HETATM 574 C GLU A 1 8.149 -0.753 2.506 1.00 0.21 C HETATM 575 O GLU A 1 7.033 -0.224 2.509 1.00 -0.39 O HETATM 576 N GLU A 1 9.020 -0.606 3.523 1.00 -0.25 N HETATM 577 CA GLU A 1 8.703 0.130 4.750 1.00 0.13 C HETATM 578 C GLU A 1 8.099 1.499 4.467 1.00 0.20 C HETATM 579 O GLU A 1 8.718 2.352 3.827 1.00 -0.39 O HETATM 580 N GLU A 1 6.885 1.698 4.949 1.00 -0.26 N HETATM 581 CA GLU A 1 6.147 2.909 4.662 1.00 0.14 C HETATM 582 C GLU A 1 6.422 3.971 5.717 1.00 0.21 C HETATM 583 O GLU A 1 6.145 3.771 6.898 1.00 -0.39 O HETATM 584 N GLU A 1 6.981 5.093 5.288 1.00 -0.26 N HETATM 585 CA GLU A 1 7.216 6.207 6.188 1.00 0.15 C HETATM 586 C GLU A 1 6.161 7.295 5.977 1.00 0.21 C HETATM 587 O GLU A 1 5.235 7.432 6.777 1.00 -0.39 O HETATM 588 N GLU A 1 6.284 8.053 4.890 1.00 -0.26 N HETATM 589 CA GLU A 1 5.295 9.076 4.571 1.00 0.13 C HETATM 590 C GLU A 1 4.651 8.809 3.213 1.00 0.20 C HETATM 591 O GLU A 1 3.426 8.771 3.089 1.00 -0.39 O HETATM 592 N GLU A 1 5.487 8.641 2.195 1.00 -0.26 N HETATM 593 CA GLU A 1 5.015 8.356 0.845 1.00 0.14 C HETATM 594 C GLU A 1 5.531 6.996 0.388 1.00 0.21 C HETATM 595 O GLU A 1 6.619 6.576 0.789 1.00 -0.39 O HETATM 596 N GLU A 1 4.758 6.301 -0.458 1.00 -0.25 N HETATM 597 CA GLU A 1 5.116 4.965 -0.956 1.00 0.13 C HETATM 598 C GLU A 1 6.295 4.986 -1.926 1.00 0.20 C HETATM 599 O GLU A 1 6.335 5.789 -2.858 1.00 -0.39 O HETATM 600 N GLU A 1 7.238 4.083 -1.711 1.00 -0.26 N HETATM 601 CA GLU A 1 8.395 3.962 -2.585 1.00 0.13 C HETATM 602 C GLU A 1 8.705 2.486 -2.833 1.00 0.20 C HETATM 603 O GLU A 1 8.876 1.714 -1.892 1.00 -0.39 O HETATM 604 N GLU A 1 8.761 2.096 -4.102 1.00 -0.27 N HETATM 605 CA GLU A 1 8.971 0.700 -4.474 1.00 0.11 C HETATM 606 C GLU A 1 10.073 0.594 -5.517 1.00 0.06 C HETATM 607 O GLU A 1 9.898 1.151 -6.619 1.00 -0.57 O HETATM 608 OXT GLU A 1 11.101 -0.053 -5.243 1.00 -0.57 O HETATM 609 CB GLU A 1 7.676 0.092 -5.021 1.00 0.04 C HETATM 610 CG GLU A 1 7.822 -1.374 -5.391 1.00 0.04 C HETATM 611 OD1 GLU A 1 7.800 -2.230 -4.481 1.00 -0.57 O HETATM 612 OD2 GLU A 1 7.941 -1.682 -6.597 1.00 -0.57 O HETATM 613 H GLU A 1 7.407 0.638 -5.925 1.00 0.05 H HETATM 614 H GLU A 1 6.918 0.165 -4.241 1.00 0.05 H HETATM 615 H GLU A 1 9.270 0.147 -3.584 1.00 0.07 H HETATM 616 H GLU A 1 8.654 2.793 -4.839 1.00 0.19 H HETATM 617 CB GLU A 1 9.607 4.690 -1.980 1.00 -0.00 C HETATM 618 CG GLU A 1 10.057 4.153 -0.629 1.00 -0.00 C HETATM 619 SD GLU A 1 11.489 5.035 0.027 1.00 -0.16 S HETATM 620 CE GLU A 1 10.840 6.702 0.137 1.00 -0.02 C HETATM 621 H GLU A 1 10.537 7.039 -0.854 1.00 0.03 H HETATM 622 H GLU A 1 9.978 6.712 0.804 1.00 0.03 H HETATM 623 H GLU A 1 11.611 7.366 0.527 1.00 0.03 H HETATM 624 H GLU A 1 10.338 3.108 -0.760 1.00 0.04 H HETATM 625 H GLU A 1 9.234 4.281 0.074 1.00 0.04 H HETATM 626 H GLU A 1 9.312 5.728 -1.828 1.00 0.03 H HETATM 627 H GLU A 1 10.439 4.552 -2.671 1.00 0.03 H HETATM 628 H GLU A 1 8.170 4.433 -3.542 1.00 0.08 H HETATM 629 H GLU A 1 7.152 3.455 -0.912 1.00 0.19 H HETATM 630 CB GLU A 1 3.851 4.510 -1.683 1.00 -0.01 C HETATM 631 CG GLU A 1 3.173 5.771 -2.086 1.00 -0.03 C HETATM 632 CD GLU A 1 3.465 6.760 -0.997 1.00 0.04 C HETATM 633 H GLU A 1 3.504 7.786 -1.362 1.00 0.05 H HETATM 634 H GLU A 1 2.683 6.792 -0.239 1.00 0.05 H HETATM 635 H GLU A 1 2.100 5.622 -2.208 1.00 0.03 H HETATM 636 H GLU A 1 3.537 6.125 -3.050 1.00 0.03 H HETATM 637 H GLU A 1 3.216 3.892 -1.047 1.00 0.03 H HETATM 638 H GLU A 1 4.080 3.879 -2.542 1.00 0.03 H HETATM 639 H GLU A 1 5.430 4.309 -0.145 1.00 0.08 H HETATM 640 CB GLU A 1 5.471 9.448 -0.131 1.00 0.02 C HETATM 641 CG GLU A 1 4.759 10.774 0.050 1.00 -0.05 C HETATM 642 CD1 GLU A 1 5.248 11.730 0.925 1.00 -0.07 C HETATM 643 CE1 GLU A 1 4.610 12.942 1.094 1.00 -0.04 C HETATM 644 CZ GLU A 1 3.466 13.217 0.379 1.00 0.08 C HETATM 645 CE2 GLU A 1 2.956 12.284 -0.500 1.00 -0.04 C HETATM 646 CD2 GLU A 1 3.601 11.070 -0.660 1.00 -0.07 C HETATM 647 H GLU A 1 3.195 10.334 -1.354 1.00 0.05 H HETATM 648 H GLU A 1 2.050 12.502 -1.065 1.00 0.05 H HETATM 649 OH GLU A 1 2.831 14.428 0.549 1.00 -0.34 O HETATM 650 H GLU A 1 3.314 14.954 1.191 1.00 0.25 H HETATM 651 H GLU A 1 5.010 13.679 1.791 1.00 0.05 H HETATM 652 H GLU A 1 6.155 11.521 1.492 1.00 0.05 H HETATM 653 H GLU A 1 5.247 9.096 -1.138 1.00 0.05 H HETATM 654 H GLU A 1 6.531 9.623 0.052 1.00 0.05 H HETATM 655 H GLU A 1 3.925 8.339 0.857 1.00 0.08 H HETATM 656 H GLU A 1 6.490 8.714 2.363 1.00 0.19 H HETATM 657 CB GLU A 1 5.925 10.470 4.600 1.00 -0.01 C HETATM 658 CG GLU A 1 4.907 11.590 4.460 1.00 -0.02 C HETATM 659 CD GLU A 1 5.558 12.959 4.541 1.00 0.06 C HETATM 660 NE GLU A 1 4.592 14.035 4.337 1.00 -0.27 N HETATM 661 CZ GLU A 1 4.927 15.316 4.198 1.00 0.29 C HETATM 662 NH1 GLU A 1 6.197 15.693 4.283 1.00 -0.28 N HETATM 663 H GLU A 1 6.925 14.999 4.456 1.00 0.26 H HETATM 664 H GLU A 1 6.445 16.676 4.175 1.00 0.26 H HETATM 665 NH2 GLU A 1 3.987 16.226 3.988 1.00 -0.28 N HETATM 666 H GLU A 1 3.008 15.945 3.933 1.00 0.26 H HETATM 667 H GLU A 1 4.242 17.208 3.881 1.00 0.26 H HETATM 668 H GLU A 1 3.602 13.791 4.299 1.00 0.26 H HETATM 669 H GLU A 1 6.313 13.025 3.758 1.00 0.07 H HETATM 670 H GLU A 1 5.991 13.073 5.535 1.00 0.07 H HETATM 671 H GLU A 1 4.189 11.504 5.276 1.00 0.03 H HETATM 672 H GLU A 1 4.427 11.496 3.486 1.00 0.03 H HETATM 673 H GLU A 1 6.611 10.540 3.756 1.00 0.03 H HETATM 674 H GLU A 1 6.418 10.590 5.565 1.00 0.03 H HETATM 675 H GLU A 1 4.515 9.036 5.332 1.00 0.08 H HETATM 676 H GLU A 1 7.083 7.916 4.270 1.00 0.19 H HETATM 677 CB GLU A 1 8.620 6.769 5.971 1.00 0.08 C HETATM 678 OG GLU A 1 9.602 5.754 6.110 1.00 -0.39 O HETATM 679 H GLU A 1 10.473 6.132 5.969 1.00 0.21 H HETATM 680 H GLU A 1 8.807 7.540 6.718 1.00 0.06 H HETATM 681 H GLU A 1 8.681 7.178 4.963 1.00 0.06 H HETATM 682 H GLU A 1 7.139 5.852 7.215 1.00 0.08 H HETATM 683 H GLU A 1 7.251 5.175 4.308 1.00 0.19 H HETATM 684 CB GLU A 1 4.649 2.611 4.595 1.00 0.02 C HETATM 685 CG GLU A 1 3.843 3.742 4.011 1.00 -0.05 C HETATM 686 CD1 GLU A 1 3.722 3.880 2.638 1.00 -0.07 C HETATM 687 CE1 GLU A 1 2.993 4.909 2.089 1.00 -0.04 C HETATM 688 CZ GLU A 1 2.372 5.815 2.911 1.00 0.08 C HETATM 689 CE2 GLU A 1 2.475 5.706 4.279 1.00 -0.04 C HETATM 690 CD2 GLU A 1 3.208 4.672 4.825 1.00 -0.07 C HETATM 691 H GLU A 1 3.290 4.584 5.908 1.00 0.05 H HETATM 692 H GLU A 1 1.981 6.431 4.926 1.00 0.05 H HETATM 693 OH GLU A 1 1.651 6.841 2.363 1.00 -0.34 O HETATM 694 H GLU A 1 2.030 7.679 2.637 1.00 0.25 H HETATM 695 H GLU A 1 2.909 5.004 1.006 1.00 0.05 H HETATM 696 H GLU A 1 4.213 3.161 1.982 1.00 0.05 H HETATM 697 H GLU A 1 4.299 2.449 5.614 1.00 0.05 H HETATM 698 H GLU A 1 4.514 1.743 3.950 1.00 0.05 H HETATM 699 H GLU A 1 6.477 3.290 3.695 1.00 0.08 H HETATM 700 H GLU A 1 6.458 0.982 5.537 1.00 0.19 H HETATM 701 CB GLU A 1 10.057 0.269 5.464 1.00 -0.01 C HETATM 702 CG GLU A 1 11.085 -0.191 4.481 1.00 -0.03 C HETATM 703 CD GLU A 1 10.385 -1.141 3.557 1.00 0.04 C HETATM 704 H GLU A 1 10.847 -1.195 2.571 1.00 0.05 H HETATM 705 H GLU A 1 10.429 -2.176 3.896 1.00 0.05 H HETATM 706 H GLU A 1 11.921 -0.677 4.985 1.00 0.03 H HETATM 707 H GLU A 1 11.508 0.650 3.932 1.00 0.03 H HETATM 708 H GLU A 1 10.087 -0.326 6.377 1.00 0.03 H HETATM 709 H GLU A 1 10.238 1.298 5.774 1.00 0.03 H HETATM 710 H GLU A 1 7.954 -0.391 5.347 1.00 0.08 H HETATM 711 CB GLU A 1 8.836 -0.736 0.081 1.00 -0.01 C HETATM 712 CG GLU A 1 8.327 -1.546 -1.058 1.00 -0.03 C HETATM 713 CD GLU A 1 7.150 -2.289 -0.518 1.00 0.04 C HETATM 714 H GLU A 1 6.215 -1.740 -0.629 1.00 0.05 H HETATM 715 H GLU A 1 6.951 -3.216 -1.055 1.00 0.05 H HETATM 716 H GLU A 1 9.089 -2.225 -1.440 1.00 0.03 H HETATM 717 H GLU A 1 8.051 -0.918 -1.905 1.00 0.03 H HETATM 718 H GLU A 1 9.890 -0.486 -0.037 1.00 0.03 H HETATM 719 H GLU A 1 8.329 0.226 0.153 1.00 0.03 H HETATM 720 H GLU A 1 9.481 -2.136 1.659 1.00 0.08 H HETATM 721 CB GLU A 1 4.483 -3.626 1.411 1.00 -0.01 C HETATM 722 CG GLU A 1 3.547 -4.769 1.441 1.00 -0.03 C HETATM 723 CD GLU A 1 4.323 -5.912 2.029 1.00 0.04 C HETATM 724 H GLU A 1 4.175 -6.008 3.105 1.00 0.05 H HETATM 725 H GLU A 1 4.002 -6.879 1.642 1.00 0.05 H HETATM 726 H GLU A 1 3.179 -5.009 0.443 1.00 0.03 H HETATM 727 H GLU A 1 2.661 -4.543 2.034 1.00 0.03 H HETATM 728 H GLU A 1 4.192 -2.878 0.674 1.00 0.03 H HETATM 729 H GLU A 1 4.497 -3.084 2.356 1.00 0.03 H HETATM 730 H GLU A 1 6.081 -4.304 0.028 1.00 0.08 H HETATM 731 CB GLU A 1 7.033 -7.970 3.792 1.00 -0.01 C HETATM 732 CG GLU A 1 7.352 -9.416 3.899 1.00 -0.03 C HETATM 733 CD GLU A 1 7.828 -9.835 2.539 1.00 0.04 C HETATM 734 H GLU A 1 8.914 -9.810 2.449 1.00 0.05 H HETATM 735 H GLU A 1 7.580 -10.871 2.309 1.00 0.05 H HETATM 736 H GLU A 1 6.479 -9.992 4.207 1.00 0.03 H HETATM 737 H GLU A 1 8.113 -9.598 4.657 1.00 0.03 H HETATM 738 H GLU A 1 6.325 -7.646 4.555 1.00 0.03 H HETATM 739 H GLU A 1 7.908 -7.341 3.958 1.00 0.03 H HETATM 740 H GLU A 1 5.388 -7.914 2.316 1.00 0.08 H HETATM 741 CB GLU A 1 9.280 -9.844 -0.736 1.00 0.08 C HETATM 742 OG GLU A 1 10.072 -9.566 0.411 1.00 -0.39 O HETATM 743 H GLU A 1 10.971 -9.371 0.138 1.00 0.21 H HETATM 744 H GLU A 1 9.282 -8.962 -1.376 1.00 0.06 H HETATM 745 H GLU A 1 9.703 -10.712 -1.242 1.00 0.06 H HETATM 746 H GLU A 1 7.824 -10.994 0.348 1.00 0.08 H HETATM 747 H GLU A 1 7.574 -10.562 -2.453 1.00 0.19 H HETATM 748 CB GLU A 1 4.721 -9.720 -3.508 1.00 -0.00 C HETATM 749 CG GLU A 1 4.496 -9.784 -5.007 1.00 0.00 C HETATM 750 CD GLU A 1 5.776 -10.056 -5.766 1.00 0.04 C HETATM 751 OE1 GLU A 1 6.627 -9.144 -5.843 1.00 -0.57 O HETATM 752 OE2 GLU A 1 5.949 -11.184 -6.271 1.00 -0.57 O HETATM 753 H GLU A 1 4.107 -8.819 -5.333 1.00 0.04 H HETATM 754 H GLU A 1 3.801 -10.599 -5.211 1.00 0.04 H HETATM 755 H GLU A 1 5.537 -9.020 -3.331 1.00 0.03 H HETATM 756 H GLU A 1 3.779 -9.420 -3.050 1.00 0.03 H HETATM 757 H GLU A 1 5.845 -11.562 -3.534 1.00 0.08 H HETATM 758 H GLU A 1 3.026 -11.492 -2.808 1.00 0.19 H HETATM 759 CB GLU A 1 2.770 -15.247 -3.358 1.00 -0.01 C HETATM 760 CG GLU A 1 1.561 -16.182 -3.234 1.00 -0.04 C HETATM 761 CD1 GLU A 1 1.709 -17.366 -4.177 1.00 -0.06 C HETATM 762 H GLU A 1 1.776 -17.005 -5.203 1.00 0.02 H HETATM 763 H GLU A 1 2.614 -17.919 -3.925 1.00 0.02 H HETATM 764 H GLU A 1 0.843 -18.020 -4.076 1.00 0.02 H HETATM 765 CD2 GLU A 1 1.398 -16.663 -1.799 1.00 -0.06 C HETATM 766 H GLU A 1 2.295 -17.203 -1.494 1.00 0.02 H HETATM 767 H GLU A 1 1.249 -15.805 -1.144 1.00 0.02 H HETATM 768 H GLU A 1 0.534 -17.325 -1.735 1.00 0.02 H HETATM 769 H GLU A 1 0.666 -15.625 -3.512 1.00 0.03 H HETATM 770 H GLU A 1 3.641 -15.820 -3.040 1.00 0.03 H HETATM 771 H GLU A 1 2.791 -14.900 -4.391 1.00 0.03 H HETATM 772 H GLU A 1 2.592 -14.292 -1.435 1.00 0.08 H HETATM 773 H GLU A 1 0.906 -12.897 -2.103 1.00 0.19 H HETATM 774 CB GLU A 1 0.478 -10.347 -4.334 1.00 0.02 C HETATM 775 CG GLU A 1 -0.723 -9.414 -4.296 1.00 0.01 C HETATM 776 CD GLU A 1 -1.841 -9.860 -5.214 1.00 0.04 C HETATM 777 OE1 GLU A 1 -1.809 -9.526 -6.416 1.00 -0.57 O HETATM 778 OE2 GLU A 1 -2.750 -10.566 -4.731 1.00 -0.57 O HETATM 779 H GLU A 1 -0.392 -8.430 -4.627 1.00 0.04 H HETATM 780 H GLU A 1 -1.110 -9.409 -3.277 1.00 0.04 H HETATM 781 H GLU A 1 0.996 -10.169 -5.276 1.00 0.04 H HETATM 782 H GLU A 1 1.080 -10.136 -3.450 1.00 0.04 H HETATM 783 H GLU A 1 -0.332 -12.121 -5.244 1.00 0.11 H HETATM 784 H GLU A 1 -1.119 -13.096 -3.222 1.00 0.20 H HETATM 785 H GLU A 1 -0.510 -11.830 -2.327 1.00 0.20 H HETATM 786 H GLU A 1 -1.735 -11.561 -3.424 1.00 0.20 H CONECT 548 549 784 785 786 CONECT 549 548 550 774 783 CONECT 550 549 551 552 CONECT 551 550 CONECT 552 550 553 773 CONECT 553 552 554 759 772 CONECT 554 553 555 556 CONECT 555 554 CONECT 556 554 557 758 CONECT 557 556 558 748 757 CONECT 558 557 559 560 CONECT 559 558 CONECT 560 558 561 747 CONECT 561 560 562 741 746 CONECT 562 561 563 564 CONECT 563 562 CONECT 564 562 565 733 CONECT 565 564 566 731 740 CONECT 566 565 567 568 CONECT 567 566 CONECT 568 566 569 723 CONECT 569 568 570 721 730 CONECT 570 569 571 572 CONECT 571 570 CONECT 572 570 573 713 CONECT 573 572 574 711 720 CONECT 574 573 575 576 CONECT 575 574 CONECT 576 574 577 703 CONECT 577 576 578 701 710 CONECT 578 577 579 580 CONECT 579 578 CONECT 580 578 581 700 CONECT 581 580 582 684 699 CONECT 582 581 583 584 CONECT 583 582 CONECT 584 582 585 683 CONECT 585 584 586 677 682 CONECT 586 585 587 588 CONECT 587 586 CONECT 588 586 589 676 CONECT 589 588 590 657 675 CONECT 590 589 591 592 CONECT 591 590 CONECT 592 590 593 656 CONECT 593 592 594 640 655 CONECT 594 593 595 596 CONECT 595 594 CONECT 596 594 597 632 CONECT 597 596 598 630 639 CONECT 598 597 599 600 CONECT 599 598 CONECT 600 598 601 629 CONECT 601 600 602 617 628 CONECT 602 601 603 604 CONECT 603 602 CONECT 604 602 605 616 CONECT 605 604 606 609 615 CONECT 606 605 607 608 CONECT 607 606 CONECT 608 606 CONECT 609 605 610 613 614 CONECT 610 609 611 612 CONECT 611 610 CONECT 612 610 CONECT 613 609 CONECT 614 609 CONECT 615 605 CONECT 616 604 CONECT 617 601 618 626 627 CONECT 618 617 619 624 625 CONECT 619 618 620 CONECT 620 619 621 622 623 CONECT 621 620 CONECT 622 620 CONECT 623 620 CONECT 624 618 CONECT 625 618 CONECT 626 617 CONECT 627 617 CONECT 628 601 CONECT 629 600 CONECT 630 597 631 637 638 CONECT 631 630 632 635 636 CONECT 632 596 631 633 634 CONECT 633 632 CONECT 634 632 CONECT 635 631 CONECT 636 631 CONECT 637 630 CONECT 638 630 CONECT 639 597 CONECT 640 593 641 653 654 CONECT 641 640 642 646 CONECT 642 641 643 652 CONECT 643 642 644 651 CONECT 644 643 645 649 CONECT 645 644 646 648 CONECT 646 641 645 647 CONECT 647 646 CONECT 648 645 CONECT 649 644 650 CONECT 650 649 CONECT 651 643 CONECT 652 642 CONECT 653 640 CONECT 654 640 CONECT 655 593 CONECT 656 592 CONECT 657 589 658 673 674 CONECT 658 657 659 671 672 CONECT 659 658 660 669 670 CONECT 660 659 661 668 CONECT 661 660 662 665 CONECT 662 661 663 664 CONECT 663 662 CONECT 664 662 CONECT 665 661 666 667 CONECT 666 665 CONECT 667 665 CONECT 668 660 CONECT 669 659 CONECT 670 659 CONECT 671 658 CONECT 672 658 CONECT 673 657 CONECT 674 657 CONECT 675 589 CONECT 676 588 CONECT 677 585 678 680 681 CONECT 678 677 679 CONECT 679 678 CONECT 680 677 CONECT 681 677 CONECT 682 585 CONECT 683 584 CONECT 684 581 685 697 698 CONECT 685 684 686 690 CONECT 686 685 687 696 CONECT 687 686 688 695 CONECT 688 687 689 693 CONECT 689 688 690 692 CONECT 690 685 689 691 CONECT 691 690 CONECT 692 689 CONECT 693 688 694 CONECT 694 693 CONECT 695 687 CONECT 696 686 CONECT 697 684 CONECT 698 684 CONECT 699 581 CONECT 700 580 CONECT 701 577 702 708 709 CONECT 702 701 703 706 707 CONECT 703 576 702 704 705 CONECT 704 703 CONECT 705 703 CONECT 706 702 CONECT 707 702 CONECT 708 701 CONECT 709 701 CONECT 710 577 CONECT 711 573 712 718 719 CONECT 712 711 713 716 717 CONECT 713 572 712 714 715 CONECT 714 713 CONECT 715 713 CONECT 716 712 CONECT 717 712 CONECT 718 711 CONECT 719 711 CONECT 720 573 CONECT 721 569 722 728 729 CONECT 722 721 723 726 727 CONECT 723 568 722 724 725 CONECT 724 723 CONECT 725 723 CONECT 726 722 CONECT 727 722 CONECT 728 721 CONECT 729 721 CONECT 730 569 CONECT 731 565 732 738 739 CONECT 732 731 733 736 737 CONECT 733 564 732 734 735 CONECT 734 733 CONECT 735 733 CONECT 736 732 CONECT 737 732 CONECT 738 731 CONECT 739 731 CONECT 740 565 CONECT 741 561 742 744 745 CONECT 742 741 743 CONECT 743 742 CONECT 744 741 CONECT 745 741 CONECT 746 561 CONECT 747 560 CONECT 748 557 749 755 756 CONECT 749 748 750 753 754 CONECT 750 749 751 752 CONECT 751 750 CONECT 752 750 CONECT 753 749 CONECT 754 749 CONECT 755 748 CONECT 756 748 CONECT 757 557 CONECT 758 556 CONECT 759 553 760 770 771 CONECT 760 759 761 765 769 CONECT 761 760 762 763 764 CONECT 762 761 CONECT 763 761 CONECT 764 761 CONECT 765 760 766 767 768 CONECT 766 765 CONECT 767 765 CONECT 768 765 CONECT 769 760 CONECT 770 759 CONECT 771 759 CONECT 772 553 CONECT 773 552 CONECT 774 549 775 781 782 CONECT 775 774 776 779 780 CONECT 776 775 777 778 CONECT 777 776 CONECT 778 776 CONECT 779 775 CONECT 780 775 CONECT 781 774 CONECT 782 774 CONECT 783 549 CONECT 784 548 CONECT 785 548 CONECT 786 548 MASTER 0 0 0 0 0 0 0 0 785 1 239 3 END
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RCSB PDB
PDBbind
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PDBbind
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PDBbind
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PDBbind
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PDBbind
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RCSB PDB
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PDBbind
15-mer
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RCSB PDB
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PDBbind
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3ghe
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3gv6
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3h91
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3hqh
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PDBbind
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PDBbind
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PDBbind
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5j19
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PDBbind
15-mer
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PDBbind
15-mer
5jlz
RCSB PDB
PDBbind
15-mer
5ksu
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PDBbind
15-mer
5ksv
RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
5lax
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PDBbind
15-mer
5mlo
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PDBbind
15-mer
5o45
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PDBbind
15-mer
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PDBbind
15-mer
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PDBbind
15-mer
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5u66
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15-mer
5ul6
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15-mer
5v4b
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PDBbind
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15-mer
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
6b5o
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PDBbind
15-mer
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
15-mer
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RCSB PDB
PDBbind
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6e5x
RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
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PDBbind
15-mer
5vtb
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PDBbind
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Entry Information
PDB ID
2lty
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase NEDD4-like
Ligand Name
15-mer
EC.Number
E.C.6.3.2
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=4.2uM
Release Year
2012
Protein/NA Sequence
Check fasta file
Primary Reference
(2012) Structure Vol. 20: pp. 1726-1736
Ligand Properties
Formula
C
8
0
H
1
1
8
N
1
8
O
2
6
S
Molecular Weight
1779.960
Exact Mass
1778.820
No. of atoms
243
No. of bonds
249
Polar Surface Area
712.52
LOGP Value
1.53 (
Computed with XLOGP3
)
-3.37 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 14
No. of Hydrogen Bond Acceptors: 26
No. of Rotatable Bonds: 61
No. of Nitrogen and Oxygen Atoms: 44
No. of Rings: 7
Canonical SMILES
CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)CCC(=O)O)CO)Cc1ccc(cc1)O)CO)CCC[NH+]=C(N)N)Cc1ccc(cc1)O
InChI String
InChI=1S/C80H116N18O26S/c1-42(2)36-51(88-65(109)47(81)24-26-62(103)104)69(113)86-49(25-27-63(105)106)67(111)93-56(41-100)75(119)96-32-7-13-59(96)77(121)98-34-9-15-61(98)78(122)97-33-8-14-60(97)76(120)95-31-6-12-58(95)73(117)89-52(37-43-16-20-45(101)21-17-43)70(114)92-55(40-99)71(115)85-48(10-4-29-84-80(82)83)66(110)90-53(38-44-18-22-46(102)23-19-44)74(118)94-30-5-11-57(94)72(116)87-50(28-35-125-3)68(112)91-54(79(123)124)39-64(107)108/h16-23,42,47-61,99-102H,4-15,24-41,81H2,1-3H3,(H,85,115)(H,86,113)(H,87,116)(H,88,109)(H,89,117)(H,90,110)(H,91,112)(H,92,114)(H,93,111)(H,103,104)(H,105,106)(H,107,108)(H,123,124)(H4,82,83,84)/p+2/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O15105
Q96PU5
Entrez Gene ID
NCBI Entrez Gene ID:
4092
23327
ASD
Information of known allosteric effects of PDB entries
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