Browse entries in the PDBbind-CN Database
HEADER 1I8H_COMPLEX COMPND 1I8H_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 39 LYS LEU PRO PRO GLY TRP GLU LYS ARG MET SER ARG SER SEQRES 2 B 39 SER GLY ARG VAL TYR TYR PHE ASN HIS ILE THR ASN ALA SEQRES 3 B 39 SER GLN TRP GLU ARG PRO SER GLY ASN SER SER SER GLY HET LYS A 40 211 ATOM 1 N LYS B 1 -32.001 10.792 33.223 1.00 0.00 N ATOM 2 CA LYS B 1 -32.277 9.864 34.364 1.00 0.00 C ATOM 3 C LYS B 1 -33.442 10.364 35.309 1.00 0.00 C ATOM 4 O LYS B 1 -33.997 11.442 35.083 1.00 0.00 O ATOM 5 CB LYS B 1 -30.913 9.468 35.026 1.00 0.00 C ATOM 6 CG LYS B 1 -30.062 10.485 35.851 1.00 0.00 C ATOM 7 CD LYS B 1 -30.722 10.902 37.182 1.00 0.00 C ATOM 8 CE LYS B 1 -29.829 11.630 38.207 1.00 0.00 C ATOM 9 NZ LYS B 1 -30.640 11.838 39.450 1.00 0.00 N ATOM 10 HA LYS B 1 -32.712 8.929 34.012 1.00 0.00 H ATOM 11 HB2 LYS B 1 -31.130 8.638 35.698 1.00 0.00 H ATOM 12 HB3 LYS B 1 -30.271 9.120 34.216 1.00 0.00 H ATOM 13 HG2 LYS B 1 -29.097 10.029 36.072 1.00 0.00 H ATOM 14 HG3 LYS B 1 -29.910 11.379 35.246 1.00 0.00 H ATOM 15 HD2 LYS B 1 -31.556 11.563 36.944 1.00 0.00 H ATOM 16 HD3 LYS B 1 -31.101 9.998 37.659 1.00 0.00 H ATOM 17 HE2 LYS B 1 -29.511 12.592 37.806 1.00 0.00 H ATOM 18 HE3 LYS B 1 -28.952 11.024 38.433 1.00 0.00 H ATOM 19 HZ1 LYS B 1 -31.476 12.414 39.225 1.00 0.00 H ATOM 20 HZ2 LYS B 1 -30.943 10.916 39.823 1.00 0.00 H ATOM 21 HZ3 LYS B 1 -30.062 12.329 40.162 1.00 0.00 H ATOM 22 HN3 LYS B 1 -31.726 11.724 33.594 1.00 0.00 H ATOM 23 HN2 LYS B 1 -32.858 10.888 32.641 1.00 0.00 H ATOM 24 HN1 LYS B 1 -31.228 10.407 32.643 1.00 0.00 H ATOM 25 N LEU B 2 -33.833 9.597 36.344 1.00 0.00 N ATOM 26 CA LEU B 2 -34.906 10.002 37.315 1.00 0.00 C ATOM 27 C LEU B 2 -34.525 11.109 38.390 1.00 0.00 C ATOM 28 O LEU B 2 -33.339 11.433 38.525 1.00 0.00 O ATOM 29 CB LEU B 2 -35.398 8.677 37.972 1.00 0.00 C ATOM 30 CG LEU B 2 -34.438 8.064 39.030 1.00 0.00 C ATOM 31 CD1 LEU B 2 -34.894 8.459 40.433 1.00 0.00 C ATOM 32 CD2 LEU B 2 -34.369 6.532 38.933 1.00 0.00 C ATOM 33 HA LEU B 2 -35.688 10.521 36.761 1.00 0.00 H ATOM 34 HB2 LEU B 2 -36.353 8.876 38.459 1.00 0.00 H ATOM 35 HB3 LEU B 2 -35.541 7.941 37.181 1.00 0.00 H ATOM 36 HG LEU B 2 -33.441 8.458 38.830 1.00 0.00 H ATOM 37 HD21 LEU B 2 -35.363 6.114 39.094 1.00 0.00 H ATOM 38 HD22 LEU B 2 -34.010 6.248 37.944 1.00 0.00 H ATOM 39 HD23 LEU B 2 -33.686 6.152 39.692 1.00 0.00 H ATOM 40 HD11 LEU B 2 -34.885 9.545 40.524 1.00 0.00 H ATOM 41 HD12 LEU B 2 -35.904 8.087 40.604 1.00 0.00 H ATOM 42 HD13 LEU B 2 -34.217 8.026 41.169 1.00 0.00 H ATOM 43 H LEU B 2 -33.368 8.676 36.479 1.00 0.00 H ATOM 44 N PRO B 3 -35.448 11.684 39.218 1.00 0.00 N ATOM 45 CA PRO B 3 -35.098 12.802 40.138 1.00 0.00 C ATOM 46 C PRO B 3 -34.229 12.573 41.445 1.00 0.00 C ATOM 47 O PRO B 3 -34.152 11.454 41.976 1.00 0.00 O ATOM 48 CB PRO B 3 -36.472 13.460 40.361 1.00 0.00 C ATOM 49 CG PRO B 3 -37.415 12.924 39.296 1.00 0.00 C ATOM 50 CD PRO B 3 -36.911 11.506 39.083 1.00 0.00 C ATOM 51 HA PRO B 3 -34.331 13.421 39.673 1.00 0.00 H ATOM 52 HD3 PRO B 3 -37.301 10.827 39.842 1.00 0.00 H ATOM 53 HD2 PRO B 3 -37.177 11.134 38.094 1.00 0.00 H ATOM 54 HG3 PRO B 3 -37.344 13.508 38.378 1.00 0.00 H ATOM 55 HG2 PRO B 3 -38.447 12.926 39.648 1.00 0.00 H ATOM 56 HB2 PRO B 3 -36.849 13.208 41.352 1.00 0.00 H ATOM 57 HB3 PRO B 3 -36.385 14.543 40.271 1.00 0.00 H ATOM 58 N PRO B 4 -33.524 13.614 41.994 1.00 0.00 N ATOM 59 CA PRO B 4 -32.685 13.471 43.215 1.00 0.00 C ATOM 60 C PRO B 4 -33.516 13.283 44.528 1.00 0.00 C ATOM 61 O PRO B 4 -34.467 14.020 44.800 1.00 0.00 O ATOM 62 CB PRO B 4 -31.862 14.773 43.170 1.00 0.00 C ATOM 63 CG PRO B 4 -32.791 15.814 42.541 1.00 0.00 C ATOM 64 CD PRO B 4 -33.676 15.025 41.574 1.00 0.00 C ATOM 65 HA PRO B 4 -32.070 12.571 43.227 1.00 0.00 H ATOM 66 HD3 PRO B 4 -34.716 15.342 41.658 1.00 0.00 H ATOM 67 HD2 PRO B 4 -33.338 15.159 40.546 1.00 0.00 H ATOM 68 HG3 PRO B 4 -32.214 16.568 42.005 1.00 0.00 H ATOM 69 HG2 PRO B 4 -33.397 16.299 43.306 1.00 0.00 H ATOM 70 HB2 PRO B 4 -31.572 15.077 44.176 1.00 0.00 H ATOM 71 HB3 PRO B 4 -30.968 14.640 42.560 1.00 0.00 H ATOM 72 N GLY B 5 -33.170 12.252 45.306 1.00 0.00 N ATOM 73 CA GLY B 5 -34.032 11.787 46.430 1.00 0.00 C ATOM 74 C GLY B 5 -35.145 10.760 46.131 1.00 0.00 C ATOM 75 O GLY B 5 -36.123 10.736 46.879 1.00 0.00 O ATOM 76 HA3 GLY B 5 -34.513 12.669 46.852 1.00 0.00 H ATOM 77 HA2 GLY B 5 -33.375 11.341 47.176 1.00 0.00 H ATOM 78 H GLY B 5 -32.273 11.760 45.121 1.00 0.00 H ATOM 79 N TRP B 6 -35.005 9.887 45.124 1.00 0.00 N ATOM 80 CA TRP B 6 -35.966 8.791 44.857 1.00 0.00 C ATOM 81 C TRP B 6 -35.464 7.343 45.150 1.00 0.00 C ATOM 82 O TRP B 6 -34.291 7.104 45.448 1.00 0.00 O ATOM 83 CB TRP B 6 -36.213 8.999 43.341 1.00 0.00 C ATOM 84 CG TRP B 6 -37.443 9.818 43.034 1.00 0.00 C ATOM 85 CD1 TRP B 6 -37.433 11.192 42.792 1.00 0.00 C ATOM 86 CD2 TRP B 6 -38.756 9.429 43.014 1.00 0.00 C ATOM 87 NE1 TRP B 6 -38.731 11.700 42.621 1.00 0.00 N ATOM 88 CE2 TRP B 6 -39.533 10.588 42.776 1.00 0.00 C ATOM 89 CE3 TRP B 6 -39.369 8.155 43.152 1.00 0.00 C ATOM 90 CZ2 TRP B 6 -40.925 10.483 42.624 1.00 0.00 C ATOM 91 CZ3 TRP B 6 -40.765 8.114 43.110 1.00 0.00 C ATOM 92 CH2 TRP B 6 -41.534 9.248 42.829 1.00 0.00 C ATOM 93 HA TRP B 6 -36.836 8.849 45.511 1.00 0.00 H ATOM 94 HB2 TRP B 6 -35.346 9.507 42.917 1.00 0.00 H ATOM 95 HB3 TRP B 6 -36.325 8.021 42.873 1.00 0.00 H ATOM 96 HE1 TRP B 6 -39.019 12.680 42.425 1.00 0.00 H ATOM 97 HD1 TRP B 6 -36.528 11.797 42.742 1.00 0.00 H ATOM 98 HZ2 TRP B 6 -41.519 11.355 42.350 1.00 0.00 H ATOM 99 HH2 TRP B 6 -42.619 9.164 42.770 1.00 0.00 H ATOM 100 HZ3 TRP B 6 -41.271 7.168 43.302 1.00 0.00 H ATOM 101 HE3 TRP B 6 -38.777 7.250 43.285 1.00 0.00 H ATOM 102 H TRP B 6 -34.180 9.984 44.498 1.00 0.00 H ATOM 103 N GLU B 7 -36.363 6.355 44.963 1.00 0.00 N ATOM 104 CA GLU B 7 -35.986 5.013 44.508 1.00 0.00 C ATOM 105 C GLU B 7 -37.129 4.366 43.652 1.00 0.00 C ATOM 106 O GLU B 7 -38.289 4.782 43.620 1.00 0.00 O ATOM 107 CB GLU B 7 -35.508 4.165 45.735 1.00 0.00 C ATOM 108 CG GLU B 7 -34.309 3.208 45.502 1.00 0.00 C ATOM 109 CD GLU B 7 -34.616 1.884 44.850 1.00 0.00 C ATOM 110 OE1 GLU B 7 -35.219 1.006 45.503 1.00 0.00 O ATOM 111 OE2 GLU B 7 -34.270 1.722 43.664 1.00 0.00 O ATOM 112 HA GLU B 7 -35.137 5.061 43.826 1.00 0.00 H ATOM 113 HB2 GLU B 7 -35.226 4.860 46.526 1.00 0.00 H ATOM 114 HB3 GLU B 7 -36.352 3.561 46.067 1.00 0.00 H ATOM 115 HG2 GLU B 7 -33.589 3.728 44.871 1.00 0.00 H ATOM 116 HG3 GLU B 7 -33.857 3.002 46.472 1.00 0.00 H ATOM 117 H GLU B 7 -37.367 6.554 45.150 1.00 0.00 H ATOM 118 N LYS B 8 -36.738 3.340 42.912 1.00 0.00 N ATOM 119 CA LYS B 8 -37.653 2.447 42.147 1.00 0.00 C ATOM 120 C LYS B 8 -37.895 1.090 42.898 1.00 0.00 C ATOM 121 O LYS B 8 -36.973 0.301 43.125 1.00 0.00 O ATOM 122 CB LYS B 8 -37.193 2.393 40.659 1.00 0.00 C ATOM 123 CG LYS B 8 -35.809 1.786 40.331 1.00 0.00 C ATOM 124 CD LYS B 8 -35.836 0.246 40.193 1.00 0.00 C ATOM 125 CE LYS B 8 -34.510 -0.432 40.592 1.00 0.00 C ATOM 126 NZ LYS B 8 -34.419 -0.415 42.091 1.00 0.00 N ATOM 127 HA LYS B 8 -38.665 2.849 42.097 1.00 0.00 H ATOM 128 HB2 LYS B 8 -37.936 1.811 40.114 1.00 0.00 H ATOM 129 HB3 LYS B 8 -37.191 3.417 40.286 1.00 0.00 H ATOM 130 HG2 LYS B 8 -35.457 2.212 39.391 1.00 0.00 H ATOM 131 HG3 LYS B 8 -35.116 2.050 41.130 1.00 0.00 H ATOM 132 HD2 LYS B 8 -36.629 -0.144 40.832 1.00 0.00 H ATOM 133 HD3 LYS B 8 -36.052 -0.004 39.154 1.00 0.00 H ATOM 134 HE2 LYS B 8 -33.670 0.114 40.163 1.00 0.00 H ATOM 135 HE3 LYS B 8 -34.496 -1.460 40.231 1.00 0.00 H ATOM 136 HZ1 LYS B 8 -34.437 0.569 42.427 1.00 0.00 H ATOM 137 HZ2 LYS B 8 -35.226 -0.935 42.492 1.00 0.00 H ATOM 138 HZ3 LYS B 8 -33.531 -0.868 42.388 1.00 0.00 H ATOM 139 H LYS B 8 -35.718 3.143 42.861 1.00 0.00 H ATOM 140 N ARG B 9 -39.144 0.803 43.306 1.00 0.00 N ATOM 141 CA ARG B 9 -39.468 -0.421 44.078 1.00 0.00 C ATOM 142 C ARG B 9 -40.086 -1.459 43.096 1.00 0.00 C ATOM 143 O ARG B 9 -40.532 -1.132 41.997 1.00 0.00 O ATOM 144 CB ARG B 9 -40.430 -0.061 45.244 1.00 0.00 C ATOM 145 CG ARG B 9 -39.903 0.927 46.312 1.00 0.00 C ATOM 146 CD ARG B 9 -38.636 0.493 47.073 1.00 0.00 C ATOM 147 NE ARG B 9 -38.464 1.386 48.259 1.00 0.00 N ATOM 148 CZ ARG B 9 -37.312 1.889 48.681 1.00 0.00 C ATOM 149 NH1 ARG B 9 -36.153 1.694 48.114 1.00 0.00 N ATOM 150 NH2 ARG B 9 -37.349 2.638 49.729 1.00 0.00 N ATOM 151 HA ARG B 9 -38.576 -0.858 44.527 1.00 0.00 H ATOM 152 HB2 ARG B 9 -41.328 0.376 44.807 1.00 0.00 H ATOM 153 HB3 ARG B 9 -40.690 -0.989 45.754 1.00 0.00 H ATOM 154 HG2 ARG B 9 -39.685 1.871 45.813 1.00 0.00 H ATOM 155 HG3 ARG B 9 -40.696 1.079 47.045 1.00 0.00 H ATOM 156 HD2 ARG B 9 -37.768 0.578 46.420 1.00 0.00 H ATOM 157 HD3 ARG B 9 -38.741 -0.540 47.403 1.00 0.00 H ATOM 158 HE ARG B 9 -39.318 1.633 48.798 1.00 0.00 H ATOM 159 HH12 ARG B 9 -35.298 2.130 48.515 1.00 0.00 H ATOM 160 HH11 ARG B 9 -36.084 1.103 47.261 1.00 0.00 H ATOM 161 HH22 ARG B 9 -36.472 3.057 50.100 1.00 0.00 H ATOM 162 HH21 ARG B 9 -38.256 2.824 50.204 1.00 0.00 H ATOM 163 H ARG B 9 -39.912 1.464 43.071 1.00 0.00 H ATOM 164 N MET B 10 -40.064 -2.723 43.492 1.00 0.00 N ATOM 165 CA MET B 10 -40.485 -3.840 42.611 1.00 0.00 C ATOM 166 C MET B 10 -41.191 -5.004 43.356 1.00 0.00 C ATOM 167 O MET B 10 -40.590 -5.650 44.220 1.00 0.00 O ATOM 168 CB MET B 10 -39.230 -4.343 41.828 1.00 0.00 C ATOM 169 CG MET B 10 -39.475 -4.313 40.320 1.00 0.00 C ATOM 170 SD MET B 10 -40.486 -5.716 39.798 1.00 0.00 S ATOM 171 CE MET B 10 -41.998 -4.893 39.285 1.00 0.00 C ATOM 172 HA MET B 10 -41.242 -3.458 41.926 1.00 0.00 H ATOM 173 HB2 MET B 10 -38.382 -3.701 42.064 1.00 0.00 H ATOM 174 HB3 MET B 10 -39.006 -5.365 42.132 1.00 0.00 H ATOM 175 HG2 MET B 10 -38.517 -4.352 39.802 1.00 0.00 H ATOM 176 HG3 MET B 10 -39.989 -3.387 40.061 1.00 0.00 H ATOM 177 HE1 MET B 10 -42.418 -4.348 40.130 1.00 0.00 H ATOM 178 HE2 MET B 10 -41.775 -4.197 38.477 1.00 0.00 H ATOM 179 HE3 MET B 10 -42.715 -5.637 38.938 1.00 0.00 H ATOM 180 H MET B 10 -39.740 -2.940 44.456 1.00 0.00 H ATOM 181 N SER B 11 -42.414 -5.368 42.918 1.00 0.00 N ATOM 182 CA SER B 11 -42.994 -6.723 43.167 1.00 0.00 C ATOM 183 C SER B 11 -43.531 -7.071 44.602 1.00 0.00 C ATOM 184 O SER B 11 -43.010 -6.630 45.627 1.00 0.00 O ATOM 185 CB SER B 11 -42.108 -7.839 42.556 1.00 0.00 C ATOM 186 OG SER B 11 -40.992 -8.149 43.390 1.00 0.00 O ATOM 187 HA SER B 11 -43.939 -6.670 42.627 1.00 0.00 H ATOM 188 HB2 SER B 11 -41.741 -7.506 41.585 1.00 0.00 H ATOM 189 HB3 SER B 11 -42.712 -8.737 42.426 1.00 0.00 H ATOM 190 HG SER B 11 -40.435 -7.339 43.508 1.00 0.00 H ATOM 191 H SER B 11 -42.978 -4.676 42.384 1.00 0.00 H ATOM 192 N ARG B 12 -44.593 -7.899 44.666 1.00 0.00 N ATOM 193 CA ARG B 12 -44.993 -8.630 45.906 1.00 0.00 C ATOM 194 C ARG B 12 -45.206 -10.152 45.590 1.00 0.00 C ATOM 195 O ARG B 12 -44.406 -10.978 46.026 1.00 0.00 O ATOM 196 CB ARG B 12 -46.226 -7.943 46.559 1.00 0.00 C ATOM 197 CG ARG B 12 -46.017 -6.464 46.969 1.00 0.00 C ATOM 198 CD ARG B 12 -47.238 -5.796 47.625 1.00 0.00 C ATOM 199 NE ARG B 12 -48.557 -5.842 46.916 1.00 0.00 N ATOM 200 CZ ARG B 12 -48.820 -5.357 45.715 1.00 0.00 C ATOM 201 NH1 ARG B 12 -47.943 -4.852 44.906 1.00 0.00 N ATOM 202 NH2 ARG B 12 -50.059 -5.262 45.371 1.00 0.00 N ATOM 203 HA ARG B 12 -44.194 -8.583 46.646 1.00 0.00 H ATOM 204 HB2 ARG B 12 -47.051 -7.983 45.847 1.00 0.00 H ATOM 205 HB3 ARG B 12 -46.492 -8.507 47.453 1.00 0.00 H ATOM 206 HG2 ARG B 12 -45.187 -6.422 47.675 1.00 0.00 H ATOM 207 HG3 ARG B 12 -45.760 -5.897 46.074 1.00 0.00 H ATOM 208 HD2 ARG B 12 -46.989 -4.745 47.769 1.00 0.00 H ATOM 209 HD3 ARG B 12 -47.380 -6.271 48.596 1.00 0.00 H ATOM 210 HE ARG B 12 -49.343 -6.301 47.419 1.00 0.00 H ATOM 211 HH12 ARG B 12 -48.240 -4.492 43.976 1.00 0.00 H ATOM 212 HH11 ARG B 12 -46.943 -4.806 45.186 1.00 0.00 H ATOM 213 HH22 ARG B 12 -50.311 -4.886 44.435 1.00 0.00 H ATOM 214 HH21 ARG B 12 -50.806 -5.562 46.030 1.00 0.00 H ATOM 215 H ARG B 12 -45.164 -8.036 43.807 1.00 0.00 H ATOM 216 N SER B 13 -46.251 -10.525 44.820 1.00 0.00 N ATOM 217 CA SER B 13 -46.440 -11.912 44.297 1.00 0.00 C ATOM 218 C SER B 13 -46.366 -11.963 42.733 1.00 0.00 C ATOM 219 O SER B 13 -45.374 -12.435 42.180 1.00 0.00 O ATOM 220 CB SER B 13 -47.728 -12.516 44.919 1.00 0.00 C ATOM 221 OG SER B 13 -48.918 -11.813 44.538 1.00 0.00 O ATOM 222 HA SER B 13 -45.614 -12.550 44.609 1.00 0.00 H ATOM 223 HB2 SER B 13 -47.638 -12.483 46.005 1.00 0.00 H ATOM 224 HB3 SER B 13 -47.818 -13.553 44.594 1.00 0.00 H ATOM 225 HG SER B 13 -49.703 -12.241 44.963 1.00 0.00 H ATOM 226 H SER B 13 -46.964 -9.807 44.578 1.00 0.00 H ATOM 227 N SER B 14 -47.369 -11.429 42.006 1.00 0.00 N ATOM 228 CA SER B 14 -47.398 -11.470 40.508 1.00 0.00 C ATOM 229 C SER B 14 -46.404 -10.553 39.692 1.00 0.00 C ATOM 230 O SER B 14 -46.483 -10.538 38.458 1.00 0.00 O ATOM 231 CB SER B 14 -48.874 -11.186 40.118 1.00 0.00 C ATOM 232 OG SER B 14 -49.068 -11.269 38.703 1.00 0.00 O ATOM 233 HA SER B 14 -47.023 -12.452 40.220 1.00 0.00 H ATOM 234 HB2 SER B 14 -49.143 -10.185 40.455 1.00 0.00 H ATOM 235 HB3 SER B 14 -49.517 -11.918 40.607 1.00 0.00 H ATOM 236 HG SER B 14 -48.491 -10.603 38.252 1.00 0.00 H ATOM 237 H SER B 14 -48.156 -10.969 42.507 1.00 0.00 H ATOM 238 N GLY B 15 -45.512 -9.772 40.327 1.00 0.00 N ATOM 239 CA GLY B 15 -44.576 -8.851 39.626 1.00 0.00 C ATOM 240 C GLY B 15 -45.130 -7.427 39.448 1.00 0.00 C ATOM 241 O GLY B 15 -45.238 -6.955 38.314 1.00 0.00 O ATOM 242 HA3 GLY B 15 -44.361 -9.263 38.640 1.00 0.00 H ATOM 243 HA2 GLY B 15 -43.653 -8.792 40.203 1.00 0.00 H ATOM 244 H GLY B 15 -45.474 -9.814 41.365 1.00 0.00 H ATOM 245 N ARG B 16 -45.554 -6.771 40.549 1.00 0.00 N ATOM 246 CA ARG B 16 -46.066 -5.376 40.510 1.00 0.00 C ATOM 247 C ARG B 16 -45.521 -4.473 41.669 1.00 0.00 C ATOM 248 O ARG B 16 -45.488 -4.833 42.845 1.00 0.00 O ATOM 249 CB ARG B 16 -47.617 -5.256 40.437 1.00 0.00 C ATOM 250 CG ARG B 16 -48.297 -5.732 39.129 1.00 0.00 C ATOM 251 CD ARG B 16 -48.634 -7.226 39.199 1.00 0.00 C ATOM 252 NE ARG B 16 -49.337 -7.732 37.985 1.00 0.00 N ATOM 253 CZ ARG B 16 -48.742 -8.198 36.889 1.00 0.00 C ATOM 254 NH1 ARG B 16 -47.460 -8.124 36.669 1.00 0.00 N ATOM 255 NH2 ARG B 16 -49.482 -8.752 35.983 1.00 0.00 N ATOM 256 HA ARG B 16 -45.668 -5.002 39.567 1.00 0.00 H ATOM 257 HB2 ARG B 16 -48.032 -5.843 41.256 1.00 0.00 H ATOM 258 HB3 ARG B 16 -47.873 -4.206 40.578 1.00 0.00 H ATOM 259 HG2 ARG B 16 -49.216 -5.165 38.978 1.00 0.00 H ATOM 260 HG3 ARG B 16 -47.622 -5.557 38.291 1.00 0.00 H ATOM 261 HD2 ARG B 16 -49.274 -7.396 40.065 1.00 0.00 H ATOM 262 HD3 ARG B 16 -47.706 -7.785 39.319 1.00 0.00 H ATOM 263 HE ARG B 16 -50.377 -7.720 37.995 1.00 0.00 H ATOM 264 HH12 ARG B 16 -47.060 -8.509 35.790 1.00 0.00 H ATOM 265 HH11 ARG B 16 -46.836 -7.680 37.373 1.00 0.00 H ATOM 266 HH22 ARG B 16 -49.049 -9.126 35.115 1.00 0.00 H ATOM 267 HH21 ARG B 16 -50.510 -8.823 36.123 1.00 0.00 H ATOM 268 H ARG B 16 -45.521 -7.263 41.465 1.00 0.00 H ATOM 269 N VAL B 17 -45.190 -3.263 41.241 1.00 0.00 N ATOM 270 CA VAL B 17 -44.677 -2.087 42.021 1.00 0.00 C ATOM 271 C VAL B 17 -43.468 -1.396 41.298 1.00 0.00 C ATOM 272 O VAL B 17 -42.731 -2.040 40.550 1.00 0.00 O ATOM 273 CB VAL B 17 -44.824 -1.968 43.588 1.00 0.00 C ATOM 274 CG1 VAL B 17 -43.729 -2.618 44.450 1.00 0.00 C ATOM 275 CG2 VAL B 17 -45.029 -0.528 44.118 1.00 0.00 C ATOM 276 HA VAL B 17 -45.529 -1.408 41.989 1.00 0.00 H ATOM 277 HB VAL B 17 -45.735 -2.553 43.710 1.00 0.00 H ATOM 278 HG11 VAL B 17 -43.691 -3.687 44.242 1.00 0.00 H ATOM 279 HG12 VAL B 17 -42.766 -2.166 44.213 1.00 0.00 H ATOM 280 HG13 VAL B 17 -43.956 -2.460 45.504 1.00 0.00 H ATOM 281 HG21 VAL B 17 -44.174 0.087 43.836 1.00 0.00 H ATOM 282 HG22 VAL B 17 -45.938 -0.109 43.686 1.00 0.00 H ATOM 283 HG23 VAL B 17 -45.119 -0.551 45.204 1.00 0.00 H ATOM 284 H VAL B 17 -45.302 -3.106 40.219 1.00 0.00 H ATOM 285 N TYR B 18 -43.303 -0.065 41.454 1.00 0.00 N ATOM 286 CA TYR B 18 -42.519 0.788 40.516 1.00 0.00 C ATOM 287 C TYR B 18 -41.560 1.828 41.137 1.00 0.00 C ATOM 288 O TYR B 18 -40.406 1.951 40.728 1.00 0.00 O ATOM 289 CB TYR B 18 -43.335 1.360 39.322 1.00 0.00 C ATOM 290 CG TYR B 18 -44.032 0.296 38.472 1.00 0.00 C ATOM 291 CD1 TYR B 18 -43.247 -0.638 37.793 1.00 0.00 C ATOM 292 CD2 TYR B 18 -45.362 -0.001 38.762 1.00 0.00 C ATOM 293 CE1 TYR B 18 -43.752 -1.904 37.530 1.00 0.00 C ATOM 294 CE2 TYR B 18 -45.868 -1.266 38.501 1.00 0.00 C ATOM 295 CZ TYR B 18 -45.069 -2.219 37.869 1.00 0.00 C ATOM 296 OH TYR B 18 -45.529 -3.491 37.676 1.00 0.00 O ATOM 297 HA TYR B 18 -41.838 0.046 40.099 1.00 0.00 H ATOM 298 HB3 TYR B 18 -42.655 1.920 38.680 1.00 0.00 H ATOM 299 HB2 TYR B 18 -44.095 2.033 39.718 1.00 0.00 H ATOM 300 HD2 TYR B 18 -46.007 0.763 39.195 1.00 0.00 H ATOM 301 HE2 TYR B 18 -46.889 -1.515 38.790 1.00 0.00 H ATOM 302 HE1 TYR B 18 -43.118 -2.654 37.057 1.00 0.00 H ATOM 303 HD1 TYR B 18 -42.240 -0.374 37.470 1.00 0.00 H ATOM 304 HH TYR B 18 -44.834 -4.026 37.216 1.00 0.00 H ATOM 305 H TYR B 18 -43.748 0.391 42.276 1.00 0.00 H ATOM 306 N TYR B 19 -42.060 2.583 42.093 1.00 0.00 N ATOM 307 CA TYR B 19 -41.458 3.888 42.519 1.00 0.00 C ATOM 308 C TYR B 19 -41.813 4.293 43.996 1.00 0.00 C ATOM 309 O TYR B 19 -42.879 3.997 44.537 1.00 0.00 O ATOM 310 CB TYR B 19 -41.778 4.982 41.455 1.00 0.00 C ATOM 311 CG TYR B 19 -40.864 5.096 40.212 1.00 0.00 C ATOM 312 CD1 TYR B 19 -39.664 5.814 40.257 1.00 0.00 C ATOM 313 CD2 TYR B 19 -41.258 4.520 39.002 1.00 0.00 C ATOM 314 CE1 TYR B 19 -38.860 5.929 39.124 1.00 0.00 C ATOM 315 CE2 TYR B 19 -40.454 4.625 37.869 1.00 0.00 C ATOM 316 CZ TYR B 19 -39.257 5.332 37.932 1.00 0.00 C ATOM 317 OH TYR B 19 -38.478 5.443 36.813 1.00 0.00 O ATOM 318 HA TYR B 19 -40.375 3.773 42.554 1.00 0.00 H ATOM 319 HB3 TYR B 19 -41.749 5.945 41.965 1.00 0.00 H ATOM 320 HB2 TYR B 19 -42.789 4.794 41.094 1.00 0.00 H ATOM 321 HD2 TYR B 19 -42.205 3.983 38.944 1.00 0.00 H ATOM 322 HE2 TYR B 19 -40.762 4.154 36.935 1.00 0.00 H ATOM 323 HE1 TYR B 19 -37.924 6.485 39.172 1.00 0.00 H ATOM 324 HD1 TYR B 19 -39.354 6.289 41.188 1.00 0.00 H ATOM 325 HH TYR B 19 -37.669 5.972 37.027 1.00 0.00 H ATOM 326 H TYR B 19 -42.919 2.256 42.579 1.00 0.00 H ATOM 327 N PHE B 20 -40.874 4.971 44.669 1.00 0.00 N ATOM 328 CA PHE B 20 -41.015 5.467 46.069 1.00 0.00 C ATOM 329 C PHE B 20 -40.128 6.745 46.236 1.00 0.00 C ATOM 330 O PHE B 20 -38.913 6.680 46.053 1.00 0.00 O ATOM 331 CB PHE B 20 -40.614 4.301 47.026 1.00 0.00 C ATOM 332 CG PHE B 20 -40.553 4.577 48.542 1.00 0.00 C ATOM 333 CD1 PHE B 20 -39.471 5.250 49.088 1.00 0.00 C ATOM 334 CD2 PHE B 20 -41.541 4.096 49.385 1.00 0.00 C ATOM 335 CE1 PHE B 20 -39.408 5.509 50.453 1.00 0.00 C ATOM 336 CE2 PHE B 20 -41.484 4.335 50.754 1.00 0.00 C ATOM 337 CZ PHE B 20 -40.426 5.077 51.342 1.00 0.00 C ATOM 338 HA PHE B 20 -42.037 5.759 46.312 1.00 0.00 H ATOM 339 HB2 PHE B 20 -41.335 3.498 46.874 1.00 0.00 H ATOM 340 HB3 PHE B 20 -39.624 3.961 46.721 1.00 0.00 H ATOM 341 HD2 PHE B 20 -42.372 3.524 48.971 1.00 0.00 H ATOM 342 HE2 PHE B 20 -42.274 3.941 51.394 1.00 0.00 H ATOM 343 HZ PHE B 20 -40.398 5.301 52.408 1.00 0.00 H ATOM 344 HE1 PHE B 20 -38.554 6.058 50.850 1.00 0.00 H ATOM 345 HD1 PHE B 20 -38.660 5.580 48.439 1.00 0.00 H ATOM 346 H PHE B 20 -39.978 5.167 44.178 1.00 0.00 H ATOM 347 N ASN B 21 -40.681 7.903 46.629 1.00 0.00 N ATOM 348 CA ASN B 21 -39.861 9.116 46.925 1.00 0.00 C ATOM 349 C ASN B 21 -39.174 8.996 48.332 1.00 0.00 C ATOM 350 O ASN B 21 -39.852 8.774 49.336 1.00 0.00 O ATOM 351 CB ASN B 21 -40.768 10.373 46.793 1.00 0.00 C ATOM 352 CG ASN B 21 -40.128 11.717 46.415 1.00 0.00 C ATOM 353 OD1 ASN B 21 -40.722 12.522 45.711 1.00 0.00 O ATOM 354 ND2 ASN B 21 -38.947 12.060 46.862 1.00 0.00 N ATOM 355 HA ASN B 21 -39.047 9.210 46.206 1.00 0.00 H ATOM 356 HB2 ASN B 21 -41.515 10.149 46.032 1.00 0.00 H ATOM 357 HB3 ASN B 21 -41.262 10.513 47.755 1.00 0.00 H ATOM 358 HD22 ASN B 21 -38.408 11.405 47.464 1.00 0.00 H ATOM 359 HD21 ASN B 21 -38.547 12.988 46.616 1.00 0.00 H ATOM 360 H ASN B 21 -41.715 7.958 46.731 1.00 0.00 H ATOM 361 N HIS B 22 -37.840 9.120 48.408 1.00 0.00 N ATOM 362 CA HIS B 22 -37.060 8.926 49.672 1.00 0.00 C ATOM 363 C HIS B 22 -36.966 10.173 50.615 1.00 0.00 C ATOM 364 O HIS B 22 -37.169 10.058 51.823 1.00 0.00 O ATOM 365 CB HIS B 22 -35.650 8.381 49.269 1.00 0.00 C ATOM 366 CG HIS B 22 -35.313 7.035 49.882 1.00 0.00 C ATOM 367 ND1 HIS B 22 -34.672 6.867 51.087 1.00 0.00 N ATOM 368 CD2 HIS B 22 -35.608 5.791 49.315 1.00 0.00 C ATOM 369 CE1 HIS B 22 -34.617 5.502 51.143 1.00 0.00 C ATOM 370 NE2 HIS B 22 -35.158 4.752 50.126 1.00 0.00 N ATOM 371 HA HIS B 22 -37.605 8.212 50.290 1.00 0.00 H ATOM 372 HB2 HIS B 22 -35.617 8.282 48.184 1.00 0.00 H ATOM 373 HB3 HIS B 22 -34.898 9.102 49.590 1.00 0.00 H ATOM 374 HD2 HIS B 22 -36.122 5.653 48.364 1.00 0.00 H ATOM 375 HE1 HIS B 22 -34.145 5.009 51.993 1.00 0.00 H ATOM 376 H HIS B 22 -37.319 9.364 47.542 1.00 0.00 H ATOM 377 N ILE B 23 -36.654 11.359 50.069 1.00 0.00 N ATOM 378 CA ILE B 23 -36.685 12.663 50.819 1.00 0.00 C ATOM 379 C ILE B 23 -38.093 13.087 51.378 1.00 0.00 C ATOM 380 O ILE B 23 -38.208 13.466 52.544 1.00 0.00 O ATOM 381 CB ILE B 23 -35.974 13.796 49.985 1.00 0.00 C ATOM 382 CG1 ILE B 23 -36.588 14.022 48.566 1.00 0.00 C ATOM 383 CG2 ILE B 23 -34.439 13.575 49.937 1.00 0.00 C ATOM 384 CD1 ILE B 23 -35.994 15.142 47.704 1.00 0.00 C ATOM 385 HA ILE B 23 -36.111 12.498 51.731 1.00 0.00 H ATOM 386 HB ILE B 23 -36.163 14.728 50.518 1.00 0.00 H ATOM 387 HG12 ILE B 23 -36.478 13.090 48.011 1.00 0.00 H ATOM 388 HG13 ILE B 23 -37.647 14.241 48.700 1.00 0.00 H ATOM 389 HD11 ILE B 23 -36.106 16.095 48.221 1.00 0.00 H ATOM 390 HD12 ILE B 23 -34.936 14.944 47.531 1.00 0.00 H ATOM 391 HD13 ILE B 23 -36.518 15.181 46.749 1.00 0.00 H ATOM 392 HG21 ILE B 23 -34.040 13.585 50.951 1.00 0.00 H ATOM 393 HG22 ILE B 23 -34.226 12.613 49.471 1.00 0.00 H ATOM 394 HG23 ILE B 23 -33.976 14.372 49.355 1.00 0.00 H ATOM 395 H ILE B 23 -36.374 11.378 49.068 1.00 0.00 H ATOM 396 N THR B 24 -39.159 12.971 50.570 1.00 0.00 N ATOM 397 CA THR B 24 -40.575 13.036 51.048 1.00 0.00 C ATOM 398 C THR B 24 -41.020 11.843 51.976 1.00 0.00 C ATOM 399 O THR B 24 -41.667 12.064 53.000 1.00 0.00 O ATOM 400 CB THR B 24 -41.458 13.158 49.762 1.00 0.00 C ATOM 401 OG1 THR B 24 -41.213 14.390 49.094 1.00 0.00 O ATOM 402 CG2 THR B 24 -42.972 13.098 49.984 1.00 0.00 C ATOM 403 HA THR B 24 -40.694 13.897 51.706 1.00 0.00 H ATOM 404 HB THR B 24 -41.164 12.284 49.181 1.00 0.00 H ATOM 405 HG1 THR B 24 -41.782 14.444 48.285 1.00 0.00 H ATOM 406 HG23 THR B 24 -43.226 12.170 50.496 1.00 0.00 H ATOM 407 HG21 THR B 24 -43.283 13.947 50.593 1.00 0.00 H ATOM 408 HG22 THR B 24 -43.481 13.134 49.021 1.00 0.00 H ATOM 409 H THR B 24 -38.991 12.828 49.554 1.00 0.00 H ATOM 410 N ASN B 25 -40.732 10.595 51.568 1.00 0.00 N ATOM 411 CA ASN B 25 -41.287 9.335 52.122 1.00 0.00 C ATOM 412 C ASN B 25 -42.741 9.040 51.613 1.00 0.00 C ATOM 413 O ASN B 25 -43.716 9.079 52.367 1.00 0.00 O ATOM 414 CB ASN B 25 -41.032 9.142 53.632 1.00 0.00 C ATOM 415 CG ASN B 25 -39.568 9.092 54.068 1.00 0.00 C ATOM 416 OD1 ASN B 25 -38.908 8.063 54.002 1.00 0.00 O ATOM 417 ND2 ASN B 25 -39.012 10.191 54.502 1.00 0.00 N ATOM 418 HA ASN B 25 -40.699 8.522 51.696 1.00 0.00 H ATOM 419 HB2 ASN B 25 -41.508 9.969 54.158 1.00 0.00 H ATOM 420 HB3 ASN B 25 -41.501 8.205 53.932 1.00 0.00 H ATOM 421 HD22 ASN B 25 -39.569 11.068 54.560 1.00 0.00 H ATOM 422 HD21 ASN B 25 -38.013 10.190 54.790 1.00 0.00 H ATOM 423 H ASN B 25 -40.052 10.503 50.786 1.00 0.00 H ATOM 424 N ALA B 26 -42.867 8.733 50.308 1.00 0.00 N ATOM 425 CA ALA B 26 -44.164 8.424 49.654 1.00 0.00 C ATOM 426 C ALA B 26 -44.018 7.213 48.683 1.00 0.00 C ATOM 427 O ALA B 26 -43.198 7.239 47.763 1.00 0.00 O ATOM 428 CB ALA B 26 -44.630 9.689 48.905 1.00 0.00 C ATOM 429 HA ALA B 26 -44.907 8.143 50.400 1.00 0.00 H ATOM 430 HB1 ALA B 26 -44.750 10.507 49.616 1.00 0.00 H ATOM 431 HB2 ALA B 26 -43.885 9.962 48.157 1.00 0.00 H ATOM 432 HB3 ALA B 26 -45.583 9.489 48.415 1.00 0.00 H ATOM 433 H ALA B 26 -42.006 8.711 49.724 1.00 0.00 H ATOM 434 N SER B 27 -44.830 6.165 48.863 1.00 0.00 N ATOM 435 CA SER B 27 -44.897 5.028 47.897 1.00 0.00 C ATOM 436 C SER B 27 -45.841 5.314 46.687 1.00 0.00 C ATOM 437 O SER B 27 -46.916 5.899 46.864 1.00 0.00 O ATOM 438 CB SER B 27 -45.440 3.808 48.671 1.00 0.00 C ATOM 439 OG SER B 27 -44.667 3.466 49.823 1.00 0.00 O ATOM 440 HA SER B 27 -43.900 4.860 47.489 1.00 0.00 H ATOM 441 HB2 SER B 27 -45.452 2.951 47.998 1.00 0.00 H ATOM 442 HB3 SER B 27 -46.458 4.030 48.993 1.00 0.00 H ATOM 443 HG SER B 27 -45.071 2.679 50.268 1.00 0.00 H ATOM 444 H SER B 27 -45.437 6.141 49.707 1.00 0.00 H ATOM 445 N GLN B 28 -45.488 4.870 45.464 1.00 0.00 N ATOM 446 CA GLN B 28 -46.460 4.844 44.343 1.00 0.00 C ATOM 447 C GLN B 28 -46.212 3.675 43.337 1.00 0.00 C ATOM 448 O GLN B 28 -45.223 2.937 43.378 1.00 0.00 O ATOM 449 CB GLN B 28 -46.656 6.259 43.715 1.00 0.00 C ATOM 450 CG GLN B 28 -45.502 6.757 42.814 1.00 0.00 C ATOM 451 CD GLN B 28 -45.795 8.022 42.005 1.00 0.00 C ATOM 452 OE1 GLN B 28 -45.293 9.108 42.265 1.00 0.00 O ATOM 453 NE2 GLN B 28 -46.604 7.875 40.985 1.00 0.00 N ATOM 454 HA GLN B 28 -47.437 4.594 44.756 1.00 0.00 H ATOM 455 HB2 GLN B 28 -47.565 6.236 43.114 1.00 0.00 H ATOM 456 HB3 GLN B 28 -46.778 6.973 44.529 1.00 0.00 H ATOM 457 HG2 GLN B 28 -44.641 6.958 43.451 1.00 0.00 H ATOM 458 HG3 GLN B 28 -45.255 5.960 42.113 1.00 0.00 H ATOM 459 HE22 GLN B 28 -47.020 6.944 40.781 1.00 0.00 H ATOM 460 HE21 GLN B 28 -46.830 8.689 40.379 1.00 0.00 H ATOM 461 H GLN B 28 -44.515 4.539 45.303 1.00 0.00 H ATOM 462 N TRP B 29 -47.151 3.545 42.398 1.00 0.00 N ATOM 463 CA TRP B 29 -46.974 2.644 41.215 1.00 0.00 C ATOM 464 C TRP B 29 -46.822 3.386 39.836 1.00 0.00 C ATOM 465 O TRP B 29 -47.300 2.915 38.804 1.00 0.00 O ATOM 466 CB TRP B 29 -48.010 1.486 41.329 1.00 0.00 C ATOM 467 CG TRP B 29 -49.485 1.678 40.954 1.00 0.00 C ATOM 468 CD1 TRP B 29 -50.249 2.863 40.981 1.00 0.00 C ATOM 469 CD2 TRP B 29 -50.388 0.661 40.684 1.00 0.00 C ATOM 470 NE1 TRP B 29 -51.607 2.611 40.726 1.00 0.00 N ATOM 471 CE2 TRP B 29 -51.672 1.241 40.547 1.00 0.00 C ATOM 472 CE3 TRP B 29 -50.232 -0.752 40.650 1.00 0.00 C ATOM 473 CZ2 TRP B 29 -52.810 0.418 40.385 1.00 0.00 C ATOM 474 CZ3 TRP B 29 -51.368 -1.544 40.473 1.00 0.00 C ATOM 475 CH2 TRP B 29 -52.637 -0.967 40.342 1.00 0.00 C ATOM 476 HA TRP B 29 -45.992 2.172 41.234 1.00 0.00 H ATOM 477 HB2 TRP B 29 -47.637 0.679 40.699 1.00 0.00 H ATOM 478 HB3 TRP B 29 -47.998 1.167 42.371 1.00 0.00 H ATOM 479 HE1 TRP B 29 -52.386 3.298 40.682 1.00 0.00 H ATOM 480 HD1 TRP B 29 -49.836 3.853 41.176 1.00 0.00 H ATOM 481 HZ2 TRP B 29 -53.804 0.856 40.295 1.00 0.00 H ATOM 482 HH2 TRP B 29 -53.506 -1.611 40.204 1.00 0.00 H ATOM 483 HZ3 TRP B 29 -51.265 -2.629 40.436 1.00 0.00 H ATOM 484 HE3 TRP B 29 -49.247 -1.207 40.760 1.00 0.00 H ATOM 485 H TRP B 29 -48.034 4.087 42.491 1.00 0.00 H ATOM 486 N GLU B 30 -46.081 4.512 39.827 1.00 0.00 N ATOM 487 CA GLU B 30 -45.720 5.283 38.615 1.00 0.00 C ATOM 488 C GLU B 30 -44.411 6.108 38.838 1.00 0.00 C ATOM 489 O GLU B 30 -44.009 6.468 39.947 1.00 0.00 O ATOM 490 CB GLU B 30 -46.895 6.236 38.217 1.00 0.00 C ATOM 491 CG GLU B 30 -47.279 6.219 36.732 1.00 0.00 C ATOM 492 CD GLU B 30 -46.258 6.687 35.702 1.00 0.00 C ATOM 493 OE1 GLU B 30 -45.340 5.906 35.374 1.00 0.00 O ATOM 494 OE2 GLU B 30 -46.332 7.847 35.250 1.00 0.00 O ATOM 495 HA GLU B 30 -45.539 4.576 37.805 1.00 0.00 H ATOM 496 HB2 GLU B 30 -47.773 5.948 38.795 1.00 0.00 H ATOM 497 HB3 GLU B 30 -46.607 7.254 38.479 1.00 0.00 H ATOM 498 HG2 GLU B 30 -47.539 5.191 36.480 1.00 0.00 H ATOM 499 HG3 GLU B 30 -48.159 6.853 36.622 1.00 0.00 H ATOM 500 H GLU B 30 -45.736 4.867 40.742 1.00 0.00 H ATOM 501 N ARG B 31 -43.789 6.489 37.732 1.00 0.00 N ATOM 502 CA ARG B 31 -42.813 7.604 37.671 1.00 0.00 C ATOM 503 C ARG B 31 -43.310 9.002 38.229 1.00 0.00 C ATOM 504 O ARG B 31 -44.513 9.277 38.175 1.00 0.00 O ATOM 505 CB ARG B 31 -42.509 7.611 36.141 1.00 0.00 C ATOM 506 CG ARG B 31 -41.462 8.599 35.587 1.00 0.00 C ATOM 507 CD ARG B 31 -41.374 8.469 34.045 1.00 0.00 C ATOM 508 NE ARG B 31 -41.100 9.776 33.387 1.00 0.00 N ATOM 509 CZ ARG B 31 -39.915 10.273 33.072 1.00 0.00 C ATOM 510 NH1 ARG B 31 -38.791 9.667 33.316 1.00 0.00 N ATOM 511 NH2 ARG B 31 -39.883 11.428 32.494 1.00 0.00 N ATOM 512 HA ARG B 31 -41.952 7.455 38.322 1.00 0.00 H ATOM 513 HB2 ARG B 31 -42.172 6.608 35.878 1.00 0.00 H ATOM 514 HB3 ARG B 31 -43.448 7.822 35.630 1.00 0.00 H ATOM 515 HG2 ARG B 31 -41.752 9.617 35.848 1.00 0.00 H ATOM 516 HG3 ARG B 31 -40.489 8.377 36.024 1.00 0.00 H ATOM 517 HD2 ARG B 31 -42.320 8.078 33.670 1.00 0.00 H ATOM 518 HD3 ARG B 31 -40.571 7.775 33.796 1.00 0.00 H ATOM 519 HE ARG B 31 -41.927 10.360 33.150 1.00 0.00 H ATOM 520 HH12 ARG B 31 -37.891 10.111 33.043 1.00 0.00 H ATOM 521 HH11 ARG B 31 -38.792 8.738 33.784 1.00 0.00 H ATOM 522 HH22 ARG B 31 -38.971 11.853 32.231 1.00 0.00 H ATOM 523 HH21 ARG B 31 -40.769 11.933 32.292 1.00 0.00 H ATOM 524 H ARG B 31 -43.998 5.975 36.853 1.00 0.00 H ATOM 525 N PRO B 32 -42.433 9.967 38.654 1.00 0.00 N ATOM 526 CA PRO B 32 -42.844 11.402 38.854 1.00 0.00 C ATOM 527 C PRO B 32 -43.401 12.225 37.620 1.00 0.00 C ATOM 528 O PRO B 32 -43.401 13.460 37.646 1.00 0.00 O ATOM 529 CB PRO B 32 -41.540 12.051 39.403 1.00 0.00 C ATOM 530 CG PRO B 32 -40.432 11.013 39.290 1.00 0.00 C ATOM 531 CD PRO B 32 -41.067 9.649 39.093 1.00 0.00 C ATOM 532 HA PRO B 32 -43.722 11.421 39.500 1.00 0.00 H ATOM 533 HD3 PRO B 32 -40.536 9.078 38.332 1.00 0.00 H ATOM 534 HD2 PRO B 32 -41.078 9.086 40.026 1.00 0.00 H ATOM 535 HG3 PRO B 32 -39.834 11.012 40.202 1.00 0.00 H ATOM 536 HG2 PRO B 32 -39.793 11.248 38.438 1.00 0.00 H ATOM 537 HB2 PRO B 32 -41.286 12.933 38.815 1.00 0.00 H ATOM 538 HB3 PRO B 32 -41.677 12.338 40.446 1.00 0.00 H ATOM 539 N SER B 33 -43.837 11.562 36.533 1.00 0.00 N ATOM 540 CA SER B 33 -44.248 12.188 35.242 1.00 0.00 C ATOM 541 C SER B 33 -43.073 12.858 34.448 1.00 0.00 C ATOM 542 O SER B 33 -42.573 12.264 33.490 1.00 0.00 O ATOM 543 CB SER B 33 -45.553 13.016 35.379 1.00 0.00 C ATOM 544 OG SER B 33 -46.099 13.323 34.095 1.00 0.00 O ATOM 545 HA SER B 33 -44.524 11.375 34.571 1.00 0.00 H ATOM 546 HB2 SER B 33 -45.333 13.945 35.905 1.00 0.00 H ATOM 547 HB3 SER B 33 -46.283 12.441 35.949 1.00 0.00 H ATOM 548 HG SER B 33 -46.929 13.850 34.208 1.00 0.00 H ATOM 549 H SER B 33 -43.892 10.526 36.598 1.00 0.00 H ATOM 550 N GLY B 34 -42.604 14.055 34.852 1.00 0.00 N ATOM 551 CA GLY B 34 -41.390 14.714 34.275 1.00 0.00 C ATOM 552 C GLY B 34 -41.232 14.879 32.742 1.00 0.00 C ATOM 553 O GLY B 34 -40.197 14.494 32.193 1.00 0.00 O ATOM 554 HA3 GLY B 34 -40.530 14.137 34.616 1.00 0.00 H ATOM 555 HA2 GLY B 34 -41.347 15.716 34.702 1.00 0.00 H ATOM 556 H GLY B 34 -43.116 14.550 35.610 1.00 0.00 H ATOM 557 N ASN B 35 -42.241 15.444 32.067 1.00 0.00 N ATOM 558 CA ASN B 35 -42.244 15.615 30.585 1.00 0.00 C ATOM 559 C ASN B 35 -42.903 16.988 30.216 1.00 0.00 C ATOM 560 O ASN B 35 -44.131 17.113 30.201 1.00 0.00 O ATOM 561 CB ASN B 35 -42.973 14.410 29.914 1.00 0.00 C ATOM 562 CG ASN B 35 -42.135 13.138 29.757 1.00 0.00 C ATOM 563 OD1 ASN B 35 -42.050 12.282 30.631 1.00 0.00 O ATOM 564 ND2 ASN B 35 -41.489 12.955 28.635 1.00 0.00 N ATOM 565 HA ASN B 35 -41.222 15.628 30.207 1.00 0.00 H ATOM 566 HB2 ASN B 35 -43.846 14.165 30.520 1.00 0.00 H ATOM 567 HB3 ASN B 35 -43.297 14.723 28.922 1.00 0.00 H ATOM 568 HD22 ASN B 35 -41.546 13.668 27.880 1.00 0.00 H ATOM 569 HD21 ASN B 35 -40.918 12.097 28.498 1.00 0.00 H ATOM 570 H ASN B 35 -43.065 15.781 32.604 1.00 0.00 H ATOM 571 N SER B 36 -42.082 18.003 29.902 1.00 0.00 N ATOM 572 CA SER B 36 -42.570 19.375 29.574 1.00 0.00 C ATOM 573 C SER B 36 -43.328 19.528 28.208 1.00 0.00 C ATOM 574 O SER B 36 -43.153 18.752 27.260 1.00 0.00 O ATOM 575 CB SER B 36 -41.340 20.317 29.639 1.00 0.00 C ATOM 576 OG SER B 36 -40.979 20.598 30.993 1.00 0.00 O ATOM 577 HA SER B 36 -43.336 19.632 30.306 1.00 0.00 H ATOM 578 HB2 SER B 36 -41.580 21.252 29.133 1.00 0.00 H ATOM 579 HB3 SER B 36 -40.498 19.839 29.137 1.00 0.00 H ATOM 580 HG SER B 36 -41.739 21.036 31.452 1.00 0.00 H ATOM 581 H SER B 36 -41.057 17.825 29.887 1.00 0.00 H ATOM 582 N SER B 37 -44.192 20.551 28.116 1.00 0.00 N ATOM 583 CA SER B 37 -44.919 20.918 26.862 1.00 0.00 C ATOM 584 C SER B 37 -45.201 22.455 26.757 1.00 0.00 C ATOM 585 O SER B 37 -44.742 23.096 25.807 1.00 0.00 O ATOM 586 CB SER B 37 -46.188 20.043 26.706 1.00 0.00 C ATOM 587 OG SER B 37 -45.832 18.686 26.431 1.00 0.00 O ATOM 588 HA SER B 37 -44.270 20.702 26.013 1.00 0.00 H ATOM 589 HB2 SER B 37 -46.791 20.429 25.884 1.00 0.00 H ATOM 590 HB3 SER B 37 -46.766 20.082 27.629 1.00 0.00 H ATOM 591 HG SER B 37 -45.287 18.331 27.177 1.00 0.00 H ATOM 592 H SER B 37 -44.366 21.122 28.967 1.00 0.00 H ATOM 593 N SER B 38 -45.934 23.054 27.713 1.00 0.00 N ATOM 594 CA SER B 38 -45.998 24.538 27.880 1.00 0.00 C ATOM 595 C SER B 38 -45.616 24.923 29.351 1.00 0.00 C ATOM 596 O SER B 38 -46.480 25.259 30.171 1.00 0.00 O ATOM 597 CB SER B 38 -47.395 25.040 27.428 1.00 0.00 C ATOM 598 OG SER B 38 -48.427 24.644 28.336 1.00 0.00 O ATOM 599 HA SER B 38 -45.269 25.041 27.244 1.00 0.00 H ATOM 600 HB2 SER B 38 -47.615 24.628 26.443 1.00 0.00 H ATOM 601 HB3 SER B 38 -47.376 26.128 27.369 1.00 0.00 H ATOM 602 HG SER B 38 -48.238 25.020 29.232 1.00 0.00 H ATOM 603 H SER B 38 -46.481 22.457 28.366 1.00 0.00 H ATOM 604 N GLY B 39 -44.324 24.796 29.686 1.00 0.00 N ATOM 605 CA GLY B 39 -43.922 24.380 31.056 1.00 0.00 C ATOM 606 C GLY B 39 -43.461 22.913 31.073 1.00 0.00 C ATOM 607 O GLY B 39 -42.366 22.631 31.602 1.00 0.00 O ATOM 608 HA3 GLY B 39 -44.773 24.495 31.728 1.00 0.00 H ATOM 609 HA2 GLY B 39 -43.104 25.015 31.396 1.00 0.00 H ATOM 610 OXT GLY B 39 -44.182 22.031 30.555 1.00 0.00 O ATOM 611 H GLY B 39 -43.590 24.992 28.975 1.00 0.00 H TER 612 GLY B 39 HETATM 613 N LYS A 1 -41.243 4.520 62.360 1.00 0.24 N HETATM 614 CA LYS A 1 -42.556 3.921 61.977 1.00 0.07 C HETATM 615 C LYS A 1 -42.352 2.713 61.001 1.00 0.23 C HETATM 616 O LYS A 1 -41.814 2.910 59.910 1.00 -0.39 O HETATM 617 N LYS A 1 -42.801 1.495 61.359 1.00 -0.26 N HETATM 618 CA LYS A 1 -42.868 0.343 60.398 1.00 0.13 C HETATM 619 C LYS A 1 -44.017 0.520 59.334 1.00 0.20 C HETATM 620 O LYS A 1 -45.068 1.105 59.627 1.00 -0.39 O HETATM 621 N LYS A 1 -43.798 0.081 58.083 1.00 -0.26 N HETATM 622 CA LYS A 1 -44.779 0.279 56.979 1.00 0.15 C HETATM 623 C LYS A 1 -44.756 -0.860 55.915 1.00 0.21 C HETATM 624 O LYS A 1 -43.695 -1.281 55.450 1.00 -0.39 O HETATM 625 N LYS A 1 -45.943 -1.244 55.420 1.00 -0.26 N HETATM 626 CA LYS A 1 -46.088 -1.791 54.035 1.00 0.13 C HETATM 627 C LYS A 1 -45.930 -0.660 52.944 1.00 0.20 C HETATM 628 O LYS A 1 -46.175 0.529 53.204 1.00 -0.39 O HETATM 629 N LYS A 1 -45.531 -1.041 51.719 1.00 -0.26 N HETATM 630 CA LYS A 1 -45.449 -0.103 50.553 1.00 0.13 C HETATM 631 C LYS A 1 -46.899 0.156 49.998 1.00 0.20 C HETATM 632 O LYS A 1 -47.648 -0.770 49.666 1.00 -0.39 O HETATM 633 N LYS A 1 -47.302 1.432 49.945 1.00 -0.26 N HETATM 634 CA LYS A 1 -48.697 1.833 49.609 1.00 0.13 C HETATM 635 C LYS A 1 -48.866 2.334 48.137 1.00 0.20 C HETATM 636 O LYS A 1 -48.666 3.504 47.807 1.00 -0.39 O HETATM 637 N LYS A 1 -49.350 1.435 47.272 1.00 -0.26 N HETATM 638 CA LYS A 1 -49.998 1.785 45.968 1.00 0.16 C HETATM 639 CB LYS A 1 -50.352 0.451 45.195 1.00 0.13 C HETATM 640 CG2 LYS A 1 -51.503 0.509 44.181 1.00 -0.03 C HETATM 641 H64 LYS A 1 -51.638 -0.482 43.722 1.00 0.03 H HETATM 642 H65 LYS A 1 -51.266 1.246 43.399 1.00 0.03 H HETATM 643 H66 LYS A 1 -52.430 0.804 44.695 1.00 0.03 H HETATM 644 OG1 LYS A 1 -50.662 -0.680 46.063 1.00 -0.27 O HETATM 645 P LYS A 1 -49.679 -1.960 46.151 1.00 0.20 P HETATM 646 O1P LYS A 1 -50.244 -3.007 47.128 1.00 -0.55 O HETATM 647 O2P LYS A 1 -49.580 -2.628 44.774 1.00 -0.55 O HETATM 648 O3P LYS A 1 -48.221 -1.518 46.630 1.00 -0.55 O HETATM 649 H63 LYS A 1 -49.443 0.195 44.631 1.00 0.07 H HETATM 650 C LYS A 1 -51.196 2.814 46.123 1.00 0.21 C HETATM 651 O LYS A 1 -52.096 2.523 46.914 1.00 -0.39 O HETATM 652 N LYS A 1 -51.285 3.994 45.432 1.00 -0.25 N HETATM 653 CA LYS A 1 -52.352 5.009 45.692 1.00 0.13 C HETATM 654 C LYS A 1 -53.854 4.527 45.655 1.00 0.21 C HETATM 655 O LYS A 1 -54.516 4.707 46.682 1.00 -0.39 O HETATM 656 N LYS A 1 -54.416 3.857 44.604 1.00 -0.25 N HETATM 657 CA LYS A 1 -55.683 3.084 44.732 1.00 0.13 C HETATM 658 C LYS A 1 -55.432 1.631 45.306 1.00 0.20 C HETATM 659 O LYS A 1 -54.955 1.463 46.434 1.00 -0.39 O HETATM 660 N LYS A 1 -55.742 0.574 44.540 1.00 -0.26 N HETATM 661 CA LYS A 1 -55.269 -0.815 44.808 1.00 0.13 C HETATM 662 C LYS A 1 -55.058 -1.615 43.467 1.00 0.20 C HETATM 663 O LYS A 1 -55.365 -1.139 42.368 1.00 -0.39 O HETATM 664 N LYS A 1 -54.594 -2.874 43.561 1.00 -0.26 N HETATM 665 CA LYS A 1 -54.678 -3.842 42.427 1.00 0.15 C HETATM 666 C LYS A 1 -56.161 -4.233 42.031 1.00 0.21 C HETATM 667 O LYS A 1 -56.962 -4.463 42.949 1.00 -0.39 O HETATM 668 N LYS A 1 -56.578 -4.348 40.732 1.00 -0.25 N HETATM 669 CA LYS A 1 -58.004 -4.638 40.361 1.00 0.13 C HETATM 670 C LYS A 1 -58.526 -6.121 40.484 1.00 0.20 C HETATM 671 O LYS A 1 -59.205 -6.647 39.600 1.00 -0.39 O HETATM 672 N LYS A 1 -58.278 -6.741 41.642 1.00 -0.27 N HETATM 673 CA LYS A 1 -59.127 -7.826 42.192 1.00 0.12 C HETATM 674 C LYS A 1 -59.613 -7.326 43.582 1.00 0.06 C HETATM 675 O LYS A 1 -58.993 -7.638 44.626 1.00 -0.57 O HETATM 676 OXT LYS A 1 -60.563 -6.511 43.643 1.00 -0.57 O HETATM 677 CB LYS A 1 -58.305 -9.135 42.233 1.00 0.08 C HETATM 678 OG LYS A 1 -58.961 -10.098 43.056 1.00 -0.39 O HETATM 679 H110 LYS A 1 -59.046 -9.754 43.938 1.00 0.21 H HETATM 680 H108 LYS A 1 -57.306 -8.925 42.643 1.00 0.06 H HETATM 681 H109 LYS A 1 -58.206 -9.535 41.213 1.00 0.06 H HETATM 682 H107 LYS A 1 -60.002 -7.986 41.544 1.00 0.07 H HETATM 683 H106 LYS A 1 -57.475 -6.458 42.167 1.00 0.19 H HETATM 684 CB LYS A 1 -58.046 -4.046 38.935 1.00 -0.01 C HETATM 685 CG LYS A 1 -56.642 -4.269 38.375 1.00 -0.03 C HETATM 686 CD LYS A 1 -55.731 -4.003 39.571 1.00 0.04 C HETATM 687 H104 LYS A 1 -54.836 -4.641 39.533 1.00 0.05 H HETATM 688 H105 LYS A 1 -55.427 -2.947 39.606 1.00 0.05 H HETATM 689 H102 LYS A 1 -56.430 -3.566 37.556 1.00 0.03 H HETATM 690 H103 LYS A 1 -56.523 -5.301 38.013 1.00 0.03 H HETATM 691 H100 LYS A 1 -58.283 -2.972 38.968 1.00 0.03 H HETATM 692 H101 LYS A 1 -58.795 -4.568 38.321 1.00 0.03 H HETATM 693 H99 LYS A 1 -58.658 -4.042 41.015 1.00 0.08 H HETATM 694 CB LYS A 1 -53.854 -5.089 42.824 1.00 0.08 C HETATM 695 OG LYS A 1 -53.731 -5.995 41.726 1.00 -0.39 O HETATM 696 H98 LYS A 1 -53.222 -6.750 41.996 1.00 0.21 H HETATM 697 H96 LYS A 1 -54.356 -5.601 43.658 1.00 0.06 H HETATM 698 H97 LYS A 1 -52.850 -4.770 43.141 1.00 0.06 H HETATM 699 H95 LYS A 1 -54.213 -3.379 41.544 1.00 0.08 H HETATM 700 H94 LYS A 1 -54.178 -3.172 44.420 1.00 0.19 H HETATM 701 CB LYS A 1 -56.213 -1.502 45.852 1.00 -0.01 C HETATM 702 CG LYS A 1 -57.621 -1.924 45.358 1.00 -0.04 C HETATM 703 CD LYS A 1 -58.387 -2.788 46.390 1.00 -0.01 C HETATM 704 CE LYS A 1 -59.555 -3.600 45.792 1.00 -0.04 C HETATM 705 NZ LYS A 1 -59.031 -4.772 45.038 1.00 0.22 N HETATM 706 H91 LYS A 1 -59.801 -5.295 44.652 1.00 0.20 H HETATM 707 H92 LYS A 1 -58.502 -5.363 45.660 1.00 0.20 H HETATM 708 H93 LYS A 1 -58.435 -4.452 44.291 1.00 0.20 H HETATM 709 H89 LYS A 1 -60.133 -2.958 45.111 1.00 0.08 H HETATM 710 H90 LYS A 1 -60.207 -3.953 46.605 1.00 0.08 H HETATM 711 H87 LYS A 1 -58.792 -2.121 47.166 1.00 0.03 H HETATM 712 H88 LYS A 1 -57.676 -3.492 46.846 1.00 0.03 H HETATM 713 H85 LYS A 1 -57.508 -2.503 44.430 1.00 0.03 H HETATM 714 H86 LYS A 1 -58.209 -1.016 45.155 1.00 0.03 H HETATM 715 H83 LYS A 1 -56.351 -0.799 46.687 1.00 0.03 H HETATM 716 H84 LYS A 1 -55.704 -2.407 46.215 1.00 0.03 H HETATM 717 H82 LYS A 1 -54.279 -0.739 45.282 1.00 0.08 H HETATM 718 H81 LYS A 1 -56.325 0.727 43.742 1.00 0.19 H HETATM 719 CB LYS A 1 -56.184 3.251 43.273 1.00 -0.01 C HETATM 720 CG LYS A 1 -54.917 3.150 42.410 1.00 -0.03 C HETATM 721 CD LYS A 1 -53.843 3.843 43.247 1.00 0.04 C HETATM 722 H79 LYS A 1 -52.901 3.276 43.224 1.00 0.05 H HETATM 723 H80 LYS A 1 -53.663 4.866 42.886 1.00 0.05 H HETATM 724 H77 LYS A 1 -55.057 3.666 41.449 1.00 0.03 H HETATM 725 H78 LYS A 1 -54.652 2.098 42.227 1.00 0.03 H HETATM 726 H75 LYS A 1 -56.667 4.230 43.139 1.00 0.03 H HETATM 727 H76 LYS A 1 -56.895 2.453 43.013 1.00 0.03 H HETATM 728 H74 LYS A 1 -56.383 3.582 45.419 1.00 0.08 H HETATM 729 CB LYS A 1 -51.940 6.191 44.783 1.00 -0.01 C HETATM 730 CG LYS A 1 -50.867 5.663 43.828 1.00 -0.03 C HETATM 731 CD LYS A 1 -50.201 4.534 44.603 1.00 0.04 C HETATM 732 H72 LYS A 1 -49.810 3.766 43.919 1.00 0.05 H HETATM 733 H73 LYS A 1 -49.382 4.918 45.229 1.00 0.05 H HETATM 734 H70 LYS A 1 -50.139 6.451 43.584 1.00 0.03 H HETATM 735 H71 LYS A 1 -51.322 5.284 42.901 1.00 0.03 H HETATM 736 H68 LYS A 1 -51.534 7.013 45.391 1.00 0.03 H HETATM 737 H69 LYS A 1 -52.809 6.551 44.213 1.00 0.03 H HETATM 738 H67 LYS A 1 -52.214 5.350 46.729 1.00 0.08 H HETATM 739 H62 LYS A 1 -49.239 2.303 45.364 1.00 0.08 H HETATM 740 H61 LYS A 1 -49.274 0.467 47.512 1.00 0.19 H HETATM 741 CB LYS A 1 -49.206 2.829 50.687 1.00 -0.01 C HETATM 742 CG LYS A 1 -50.713 3.217 50.626 1.00 -0.02 C HETATM 743 CD LYS A 1 -51.738 2.097 50.944 1.00 0.06 C HETATM 744 NE LYS A 1 -52.383 1.556 49.709 1.00 -0.27 N HETATM 745 CZ LYS A 1 -52.216 0.325 49.198 1.00 0.29 C HETATM 746 NH1 LYS A 1 -51.486 -0.613 49.735 1.00 -0.28 N HETATM 747 H57 LYS A 1 -51.411 -1.533 49.277 1.00 0.26 H HETATM 748 H58 LYS A 1 -50.985 -0.434 50.617 1.00 0.26 H HETATM 749 NH2 LYS A 1 -52.794 0.036 48.080 1.00 -0.28 N HETATM 750 H59 LYS A 1 -53.383 0.737 47.609 1.00 0.26 H HETATM 751 H60 LYS A 1 -52.666 -0.895 47.660 1.00 0.26 H HETATM 752 H56 LYS A 1 -53.017 2.188 49.200 1.00 0.26 H HETATM 753 H54 LYS A 1 -52.519 2.507 51.601 1.00 0.07 H HETATM 754 H55 LYS A 1 -51.218 1.277 51.461 1.00 0.07 H HETATM 755 H52 LYS A 1 -50.922 3.580 49.609 1.00 0.03 H HETATM 756 H53 LYS A 1 -50.876 4.032 51.347 1.00 0.03 H HETATM 757 H50 LYS A 1 -48.620 3.754 50.589 1.00 0.03 H HETATM 758 H51 LYS A 1 -49.018 2.378 51.672 1.00 0.03 H HETATM 759 H49 LYS A 1 -49.319 0.930 49.693 1.00 0.08 H HETATM 760 H48 LYS A 1 -46.634 2.150 50.140 1.00 0.19 H HETATM 761 CB LYS A 1 -44.462 -0.645 49.456 1.00 -0.01 C HETATM 762 CG1 LYS A 1 -44.238 0.324 48.271 1.00 -0.06 C HETATM 763 H42 LYS A 1 -43.539 -0.130 47.553 1.00 0.02 H HETATM 764 H43 LYS A 1 -43.818 1.269 48.645 1.00 0.02 H HETATM 765 H44 LYS A 1 -45.198 0.521 47.772 1.00 0.02 H HETATM 766 CG2 LYS A 1 -43.043 -0.999 49.972 1.00 -0.06 C HETATM 767 H45 LYS A 1 -43.124 -1.691 50.823 1.00 0.02 H HETATM 768 H46 LYS A 1 -42.530 -0.081 50.294 1.00 0.02 H HETATM 769 H47 LYS A 1 -42.468 -1.476 49.165 1.00 0.02 H HETATM 770 H41 LYS A 1 -44.917 -1.565 49.062 1.00 0.03 H HETATM 771 H40 LYS A 1 -45.049 0.857 50.912 1.00 0.08 H HETATM 772 H39 LYS A 1 -45.276 -1.998 51.578 1.00 0.19 H HETATM 773 CB LYS A 1 -47.425 -2.618 53.961 1.00 -0.01 C HETATM 774 CG1 LYS A 1 -48.730 -1.785 53.972 1.00 -0.06 C HETATM 775 H33 LYS A 1 -49.596 -2.460 53.917 1.00 0.02 H HETATM 776 H34 LYS A 1 -48.739 -1.106 53.107 1.00 0.02 H HETATM 777 H35 LYS A 1 -48.782 -1.197 54.900 1.00 0.02 H HETATM 778 CG2 LYS A 1 -47.484 -3.574 52.748 1.00 -0.06 C HETATM 779 H36 LYS A 1 -46.567 -4.181 52.714 1.00 0.02 H HETATM 780 H37 LYS A 1 -47.569 -2.987 51.822 1.00 0.02 H HETATM 781 H38 LYS A 1 -48.358 -4.235 52.844 1.00 0.02 H HETATM 782 H32 LYS A 1 -47.440 -3.241 54.867 1.00 0.03 H HETATM 783 H31 LYS A 1 -45.264 -2.500 53.868 1.00 0.08 H HETATM 784 H30 LYS A 1 -46.757 -1.162 55.995 1.00 0.19 H HETATM 785 CB LYS A 1 -44.487 1.641 56.292 1.00 0.08 C HETATM 786 OG LYS A 1 -45.613 2.078 55.521 1.00 -0.39 O HETATM 787 H29 LYS A 1 -45.806 1.433 54.851 1.00 0.21 H HETATM 788 H27 LYS A 1 -43.617 1.530 55.628 1.00 0.06 H HETATM 789 H28 LYS A 1 -44.265 2.393 57.063 1.00 0.06 H HETATM 790 H26 LYS A 1 -45.787 0.311 57.419 1.00 0.08 H HETATM 791 H25 LYS A 1 -42.943 -0.398 57.885 1.00 0.19 H HETATM 792 CB LYS A 1 -42.921 -0.997 61.216 1.00 -0.01 C HETATM 793 CG1 LYS A 1 -44.240 -1.270 61.979 1.00 -0.06 C HETATM 794 H19 LYS A 1 -44.163 -2.229 62.512 1.00 0.02 H HETATM 795 H20 LYS A 1 -45.075 -1.314 61.264 1.00 0.02 H HETATM 796 H21 LYS A 1 -44.419 -0.461 62.703 1.00 0.02 H HETATM 797 CG2 LYS A 1 -42.603 -2.240 60.356 1.00 -0.06 C HETATM 798 H22 LYS A 1 -41.668 -2.073 59.801 1.00 0.02 H HETATM 799 H23 LYS A 1 -43.424 -2.414 59.645 1.00 0.02 H HETATM 800 H24 LYS A 1 -42.490 -3.118 61.009 1.00 0.02 H HETATM 801 H18 LYS A 1 -42.129 -0.914 61.975 1.00 0.03 H HETATM 802 H17 LYS A 1 -41.925 0.333 59.831 1.00 0.08 H HETATM 803 H16 LYS A 1 -43.102 1.352 62.302 1.00 0.19 H HETATM 804 CB LYS A 1 -43.456 5.054 61.389 1.00 0.01 C HETATM 805 CG LYS A 1 -44.900 4.666 60.938 1.00 -0.04 C HETATM 806 CD LYS A 1 -45.057 4.451 59.410 1.00 -0.01 C HETATM 807 CE LYS A 1 -46.494 4.049 59.006 1.00 -0.04 C HETATM 808 NZ LYS A 1 -46.637 4.002 57.518 1.00 0.22 N HETATM 809 H13 LYS A 1 -47.580 3.738 57.279 1.00 0.20 H HETATM 810 H14 LYS A 1 -45.993 3.325 57.140 1.00 0.20 H HETATM 811 H15 LYS A 1 -46.434 4.911 57.132 1.00 0.20 H HETATM 812 H11 LYS A 1 -47.202 4.786 59.413 1.00 0.08 H HETATM 813 H12 LYS A 1 -46.720 3.056 59.421 1.00 0.08 H HETATM 814 H9 LYS A 1 -44.367 3.654 59.094 1.00 0.03 H HETATM 815 H10 LYS A 1 -44.796 5.387 58.895 1.00 0.03 H HETATM 816 H7 LYS A 1 -45.584 5.471 61.244 1.00 0.03 H HETATM 817 H8 LYS A 1 -45.181 3.732 61.447 1.00 0.03 H HETATM 818 H5 LYS A 1 -42.936 5.466 60.511 1.00 0.03 H HETATM 819 H6 LYS A 1 -43.550 5.834 62.159 1.00 0.03 H HETATM 820 H4 LYS A 1 -43.044 3.535 62.884 1.00 0.11 H HETATM 821 H1 LYS A 1 -41.397 5.294 62.987 1.00 0.20 H HETATM 822 H2 LYS A 1 -40.769 4.847 61.533 1.00 0.20 H HETATM 823 H3 LYS A 1 -40.677 3.824 62.819 1.00 0.20 H CONECT 1 2 22 23 24 CONECT 22 1 CONECT 23 1 CONECT 24 1 CONECT 613 614 821 822 823 CONECT 614 613 615 804 820 CONECT 615 614 616 617 CONECT 616 615 CONECT 617 615 618 803 CONECT 618 617 619 792 802 CONECT 619 618 620 621 CONECT 620 619 CONECT 621 619 622 791 CONECT 622 621 623 785 790 CONECT 623 622 624 625 CONECT 624 623 CONECT 625 623 626 784 CONECT 626 625 627 773 783 CONECT 627 626 628 629 CONECT 628 627 CONECT 629 627 630 772 CONECT 630 629 631 761 771 CONECT 631 630 632 633 CONECT 632 631 CONECT 633 631 634 760 CONECT 634 633 635 741 759 CONECT 635 634 636 637 CONECT 636 635 CONECT 637 635 638 740 CONECT 638 637 639 650 739 CONECT 639 638 640 644 649 CONECT 640 639 641 642 643 CONECT 641 640 CONECT 642 640 CONECT 643 640 CONECT 644 639 645 CONECT 645 644 646 647 648 CONECT 646 645 CONECT 647 645 CONECT 648 645 CONECT 649 639 CONECT 650 638 651 652 CONECT 651 650 CONECT 652 650 653 731 CONECT 653 652 654 729 738 CONECT 654 653 655 656 CONECT 655 654 CONECT 656 654 657 721 CONECT 657 656 658 719 728 CONECT 658 657 659 660 CONECT 659 658 CONECT 660 658 661 718 CONECT 661 660 662 701 717 CONECT 662 661 663 664 CONECT 663 662 CONECT 664 662 665 700 CONECT 665 664 666 694 699 CONECT 666 665 667 668 CONECT 667 666 CONECT 668 666 669 686 CONECT 669 668 670 684 693 CONECT 670 669 671 672 CONECT 671 670 CONECT 672 670 673 683 CONECT 673 672 674 677 682 CONECT 674 673 675 676 CONECT 675 674 CONECT 676 674 CONECT 677 673 678 680 681 CONECT 678 677 679 CONECT 679 678 CONECT 680 677 CONECT 681 677 CONECT 682 673 CONECT 683 672 CONECT 684 669 685 691 692 CONECT 685 684 686 689 690 CONECT 686 668 685 687 688 CONECT 687 686 CONECT 688 686 CONECT 689 685 CONECT 690 685 CONECT 691 684 CONECT 692 684 CONECT 693 669 CONECT 694 665 695 697 698 CONECT 695 694 696 CONECT 696 695 CONECT 697 694 CONECT 698 694 CONECT 699 665 CONECT 700 664 CONECT 701 661 702 715 716 CONECT 702 701 703 713 714 CONECT 703 702 704 711 712 CONECT 704 703 705 709 710 CONECT 705 704 706 707 708 CONECT 706 705 CONECT 707 705 CONECT 708 705 CONECT 709 704 CONECT 710 704 CONECT 711 703 CONECT 712 703 CONECT 713 702 CONECT 714 702 CONECT 715 701 CONECT 716 701 CONECT 717 661 CONECT 718 660 CONECT 719 657 720 726 727 CONECT 720 719 721 724 725 CONECT 721 656 720 722 723 CONECT 722 721 CONECT 723 721 CONECT 724 720 CONECT 725 720 CONECT 726 719 CONECT 727 719 CONECT 728 657 CONECT 729 653 730 736 737 CONECT 730 729 731 734 735 CONECT 731 652 730 732 733 CONECT 732 731 CONECT 733 731 CONECT 734 730 CONECT 735 730 CONECT 736 729 CONECT 737 729 CONECT 738 653 CONECT 739 638 CONECT 740 637 CONECT 741 634 742 757 758 CONECT 742 741 743 755 756 CONECT 743 742 744 753 754 CONECT 744 743 745 752 CONECT 745 744 746 749 CONECT 746 745 747 748 CONECT 747 746 CONECT 748 746 CONECT 749 745 750 751 CONECT 750 749 CONECT 751 749 CONECT 752 744 CONECT 753 743 CONECT 754 743 CONECT 755 742 CONECT 756 742 CONECT 757 741 CONECT 758 741 CONECT 759 634 CONECT 760 633 CONECT 761 630 762 766 770 CONECT 762 761 763 764 765 CONECT 763 762 CONECT 764 762 CONECT 765 762 CONECT 766 761 767 768 769 CONECT 767 766 CONECT 768 766 CONECT 769 766 CONECT 770 761 CONECT 771 630 CONECT 772 629 CONECT 773 626 774 778 782 CONECT 774 773 775 776 777 CONECT 775 774 CONECT 776 774 CONECT 777 774 CONECT 778 773 779 780 781 CONECT 779 778 CONECT 780 778 CONECT 781 778 CONECT 782 773 CONECT 783 626 CONECT 784 625 CONECT 785 622 786 788 789 CONECT 786 785 787 CONECT 787 786 CONECT 788 785 CONECT 789 785 CONECT 790 622 CONECT 791 621 CONECT 792 618 793 797 801 CONECT 793 792 794 795 796 CONECT 794 793 CONECT 795 793 CONECT 796 793 CONECT 797 792 798 799 800 CONECT 798 797 CONECT 799 797 CONECT 800 797 CONECT 801 792 CONECT 802 618 CONECT 803 617 CONECT 804 614 805 818 819 CONECT 805 804 806 816 817 CONECT 806 805 807 814 815 CONECT 807 806 808 812 813 CONECT 808 807 809 810 811 CONECT 809 808 CONECT 810 808 CONECT 811 808 CONECT 812 807 CONECT 813 807 CONECT 814 806 CONECT 815 806 CONECT 816 805 CONECT 817 805 CONECT 818 804 CONECT 819 804 CONECT 820 614 CONECT 821 613 CONECT 822 613 CONECT 823 613 MASTER 0 0 0 0 0 0 0 0 822 1 215 3 END
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Entry Information
PDB ID
1i8h
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Pin1 WWdomain
Ligand Name
13-mer
EC.Number
E.C.5.2.1.8
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=29uM
Release Year
2001
Protein/NA Sequence
Check fasta file
Primary Reference
(2001) J.Biol.Chem. Vol. 276: pp. 25150-25156
Ligand Properties
Formula
C
6
1
H
1
1
4
N
1
8
O
2
1
P
Molecular Weight
1466.640
Exact Mass
1465.810
No. of atoms
215
No. of bonds
217
Polar Surface Area
653.26
LOGP Value
-8.22 (
Computed with XLOGP3
)
-7.29 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 15
No. of Hydrogen Bond Acceptors: 20
No. of Rotatable Bonds: 56
No. of Nitrogen and Oxygen Atoms: 39
No. of Rings: 3
Canonical SMILES
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)CO)CCCC[NH3+])[C@@H](OP(O)(O)O)C)CCC[NH+]=C(N)N)C(C)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])[NH3+]
InChI String
InChI=1S/C61H111N18O21P/c1-31(2)44(73-48(83)35(64)16-8-10-22-62)55(90)70-38(28-80)51(86)74-46(33(5)6)56(91)75-45(32(3)4)54(89)69-37(18-12-24-67-61(65)66)50(85)76-47(34(7)100-101(97,98)99)59(94)79-27-15-21-43(79)58(93)78-26-14-20-42(78)52(87)68-36(17-9-11-23-63)49(84)71-39(29-81)57(92)77-25-13-19-41(77)53(88)72-40(30-82)60(95)96/h31-47,80-82,97-99,101H,8-30,62-64H2,1-7H3,(H,68,87)(H,69,89)(H,70,90)(H,71,84)(H,72,88)(H,73,83)(H,74,86)(H,75,91)(H,76,85)(H,95,96)(H4,65,66,67)/p+4/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
Links to External Databases
RCSB PDB
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Pubchem
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UniProtKB AC
UniProt accession number (AC):
Q13526
P10636
Entrez Gene ID
NCBI Entrez Gene ID:
5300
4137
ASD
Information of known allosteric effects of PDB entries
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