Browse entries in the PDBbind-CN Database
HEADER 4OGV_COMPLEX COMPND 4OGV_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 51 GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO SEQRES 2 A 51 LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY ALA SEQRES 3 A 51 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE TYR SEQRES 4 A 51 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP SEQRES 1 A 38 HIS ILE VAL TYR CYS SER ASN ASP LEU LEU GLY ASP LEU SEQRES 2 A 38 PHE GLY VAL PRO SER PHE SER VAL LYS GLU HIS ARG LYS SEQRES 3 A 38 ILE TYR THR MET ILE TYR ARG ASN LEU VAL VAL VAL HET UNN A 103 66 ATOM 1 N GLN A 18 23.097 1.335 -46.266 1.00 76.96 N ATOM 2 CA GLN A 18 24.235 2.241 -46.626 1.00 78.04 C ATOM 3 C GLN A 18 24.164 3.557 -45.839 1.00 74.52 C ATOM 4 O GLN A 18 24.378 4.654 -46.376 1.00 74.99 O ATOM 5 CB GLN A 18 24.278 2.493 -48.136 1.00 81.42 C ATOM 6 HN3 GLN A 18 22.197 1.807 -46.486 1.00 0.00 H ATOM 7 HN2 GLN A 18 23.136 1.118 -45.250 1.00 0.00 H ATOM 8 HN1 GLN A 18 23.171 0.454 -46.813 1.00 0.00 H ATOM 9 N ILE A 19 23.831 3.411 -44.559 1.00 70.92 N ATOM 10 CA ILE A 19 23.926 4.458 -43.551 1.00 66.78 C ATOM 11 C ILE A 19 25.253 4.224 -42.812 1.00 68.11 C ATOM 12 O ILE A 19 25.583 3.081 -42.479 1.00 71.32 O ATOM 13 CB ILE A 19 22.697 4.373 -42.603 1.00 63.07 C ATOM 14 CG1 ILE A 19 21.527 5.152 -43.212 1.00 62.01 C ATOM 15 CG2 ILE A 19 23.015 4.863 -41.180 1.00 59.22 C ATOM 16 CD1 ILE A 19 20.168 4.704 -42.739 1.00 60.98 C ATOM 17 H ILE A 19 23.477 2.481 -44.256 1.00 0.00 H ATOM 18 N PRO A 20 26.040 5.289 -42.580 1.00 68.22 N ATOM 19 CA PRO A 20 27.312 5.067 -41.896 1.00 68.57 C ATOM 20 C PRO A 20 27.108 4.687 -40.430 1.00 66.71 C ATOM 21 O PRO A 20 26.078 5.021 -39.834 1.00 64.02 O ATOM 22 CB PRO A 20 28.000 6.425 -41.999 1.00 69.28 C ATOM 23 CG PRO A 20 26.884 7.403 -42.071 1.00 65.88 C ATOM 24 CD PRO A 20 25.812 6.718 -42.863 1.00 66.33 C ATOM 25 N ALA A 21 28.091 3.991 -39.867 1.00 68.68 N ATOM 26 CA ALA A 21 28.054 3.576 -38.463 1.00 67.39 C ATOM 27 C ALA A 21 28.244 4.764 -37.520 1.00 65.24 C ATOM 28 O ALA A 21 27.813 4.735 -36.368 1.00 64.49 O ATOM 29 CB ALA A 21 29.121 2.516 -38.206 1.00 71.48 C ATOM 30 H ALA A 21 28.916 3.732 -40.445 1.00 0.00 H ATOM 31 N SER A 22 28.897 5.801 -38.032 1.00 66.02 N ATOM 32 CA SER A 22 29.214 7.003 -37.271 1.00 64.78 C ATOM 33 C SER A 22 27.976 7.746 -36.790 1.00 60.62 C ATOM 34 O SER A 22 28.021 8.445 -35.777 1.00 59.97 O ATOM 35 CB SER A 22 30.052 7.944 -38.132 1.00 67.50 C ATOM 36 OG SER A 22 29.388 8.216 -39.358 1.00 66.70 O ATOM 37 HG SER A 22 29.943 8.827 -39.904 1.00 0.00 H ATOM 38 H SER A 22 29.197 5.753 -39.027 1.00 0.00 H ATOM 39 N GLU A 23 26.876 7.599 -37.523 1.00 59.00 N ATOM 40 CA GLU A 23 25.651 8.317 -37.205 1.00 56.14 C ATOM 41 C GLU A 23 25.157 8.026 -35.791 1.00 54.75 C ATOM 42 O GLU A 23 24.649 8.923 -35.117 1.00 54.25 O ATOM 43 CB GLU A 23 24.565 8.034 -38.250 1.00 55.77 C ATOM 44 CG GLU A 23 23.151 8.479 -37.868 1.00 54.24 C ATOM 45 CD GLU A 23 22.987 9.991 -37.627 1.00 54.35 C ATOM 46 OE1 GLU A 23 21.828 10.446 -37.595 1.00 56.05 O ATOM 47 OE2 GLU A 23 23.981 10.718 -37.446 1.00 54.19 O ATOM 48 H GLU A 23 26.892 6.957 -38.341 1.00 0.00 H ATOM 49 N GLN A 24 25.329 6.787 -35.333 1.00 55.40 N ATOM 50 CA GLN A 24 24.920 6.422 -33.976 1.00 53.95 C ATOM 51 C GLN A 24 25.766 7.098 -32.885 1.00 54.79 C ATOM 52 O GLN A 24 25.422 7.036 -31.708 1.00 54.75 O ATOM 53 CB GLN A 24 24.862 4.895 -33.799 1.00 55.28 C ATOM 54 CG GLN A 24 23.799 4.225 -34.684 1.00 54.42 C ATOM 55 CD GLN A 24 23.152 2.983 -34.056 1.00 59.23 C ATOM 56 OE1 GLN A 24 23.410 2.640 -32.898 1.00 62.33 O ATOM 57 NE2 GLN A 24 22.292 2.313 -34.825 1.00 56.70 N ATOM 58 HE22 GLN A 24 22.102 2.635 -35.796 1.00 0.00 H ATOM 59 HE21 GLN A 24 21.811 1.469 -34.454 1.00 0.00 H ATOM 60 H GLN A 24 25.760 6.068 -35.949 1.00 0.00 H ATOM 61 N GLU A 25 26.849 7.763 -33.286 1.00 55.98 N ATOM 62 CA GLU A 25 27.686 8.538 -32.363 1.00 58.35 C ATOM 63 C GLU A 25 27.224 9.993 -32.149 1.00 56.35 C ATOM 64 O GLU A 25 27.589 10.618 -31.149 1.00 57.81 O ATOM 65 CB GLU A 25 29.147 8.521 -32.830 1.00 62.33 C ATOM 66 CG GLU A 25 29.929 7.319 -32.351 1.00 65.59 C ATOM 67 CD GLU A 25 31.001 6.850 -33.339 1.00 72.43 C ATOM 68 OE1 GLU A 25 30.841 5.724 -33.863 1.00 74.30 O ATOM 69 OE2 GLU A 25 31.994 7.583 -33.584 1.00 74.52 O ATOM 70 H GLU A 25 27.111 7.731 -34.292 1.00 0.00 H ATOM 71 N THR A 26 26.440 10.522 -33.088 1.00 54.47 N ATOM 72 CA THR A 26 25.947 11.906 -33.043 1.00 53.37 C ATOM 73 C THR A 26 25.350 12.241 -31.674 1.00 52.64 C ATOM 74 O THR A 26 24.640 11.435 -31.080 1.00 52.97 O ATOM 75 CB THR A 26 24.876 12.139 -34.139 1.00 52.52 C ATOM 76 OG1 THR A 26 25.405 11.771 -35.416 1.00 53.43 O ATOM 77 CG2 THR A 26 24.399 13.573 -34.174 1.00 50.28 C ATOM 78 HG1 THR A 26 24.718 11.921 -36.112 1.00 0.00 H ATOM 79 H THR A 26 26.163 9.925 -33.893 1.00 0.00 H ATOM 80 N LEU A 27 25.654 13.426 -31.171 1.00 53.43 N ATOM 81 CA LEU A 27 25.122 13.876 -29.903 1.00 53.19 C ATOM 82 C LEU A 27 23.986 14.847 -30.140 1.00 52.68 C ATOM 83 O LEU A 27 24.082 15.741 -30.981 1.00 53.01 O ATOM 84 CB LEU A 27 26.217 14.476 -29.031 1.00 55.62 C ATOM 85 CG LEU A 27 27.343 13.468 -28.758 1.00 61.05 C ATOM 86 CD1 LEU A 27 28.657 14.150 -28.388 1.00 63.52 C ATOM 87 CD2 LEU A 27 26.946 12.436 -27.692 1.00 59.84 C ATOM 88 H LEU A 27 26.293 14.052 -31.702 1.00 0.00 H ATOM 89 N VAL A 28 22.892 14.641 -29.410 1.00 50.16 N ATOM 90 CA VAL A 28 21.636 15.315 -29.705 1.00 47.52 C ATOM 91 C VAL A 28 20.934 15.780 -28.437 1.00 48.09 C ATOM 92 O VAL A 28 21.203 15.290 -27.335 1.00 48.80 O ATOM 93 CB VAL A 28 20.675 14.421 -30.564 1.00 46.76 C ATOM 94 CG1 VAL A 28 21.330 14.016 -31.887 1.00 44.75 C ATOM 95 CG2 VAL A 28 20.199 13.173 -29.777 1.00 43.90 C ATOM 96 H VAL A 28 22.936 13.981 -28.608 1.00 0.00 H ATOM 97 N ARG A 29 20.031 16.736 -28.616 1.00 48.39 N ATOM 98 CA ARG A 29 19.269 17.332 -27.539 1.00 48.76 C ATOM 99 C ARG A 29 17.803 17.300 -27.979 1.00 47.00 C ATOM 100 O ARG A 29 17.398 18.073 -28.848 1.00 46.99 O ATOM 101 CB ARG A 29 19.765 18.760 -27.296 1.00 52.54 C ATOM 102 CG ARG A 29 19.258 19.412 -26.035 1.00 55.93 C ATOM 103 CD ARG A 29 19.816 20.831 -25.882 1.00 63.15 C ATOM 104 NE ARG A 29 21.271 20.859 -25.693 1.00 65.85 N ATOM 105 CZ ARG A 29 21.891 20.668 -24.527 1.00 67.53 C ATOM 106 NH1 ARG A 29 21.188 20.423 -23.421 1.00 67.11 N ATOM 107 NH2 ARG A 29 23.217 20.711 -24.466 1.00 66.77 N ATOM 108 HE ARG A 29 21.862 21.041 -26.529 1.00 0.00 H ATOM 109 HH12 ARG A 29 21.678 20.275 -22.516 1.00 0.00 H ATOM 110 HH11 ARG A 29 20.150 20.380 -23.464 1.00 0.00 H ATOM 111 HH22 ARG A 29 23.701 20.562 -23.558 1.00 0.00 H ATOM 112 HH21 ARG A 29 23.772 20.893 -25.327 1.00 0.00 H ATOM 113 H ARG A 29 19.861 17.076 -29.584 1.00 0.00 H ATOM 114 N PRO A 30 17.008 16.368 -27.407 1.00 46.03 N ATOM 115 CA PRO A 30 15.609 16.221 -27.798 1.00 42.81 C ATOM 116 C PRO A 30 14.804 17.460 -27.472 1.00 44.56 C ATOM 117 O PRO A 30 15.067 18.147 -26.489 1.00 43.79 O ATOM 118 CB PRO A 30 15.124 15.043 -26.948 1.00 42.12 C ATOM 119 CG PRO A 30 16.356 14.275 -26.657 1.00 45.85 C ATOM 120 CD PRO A 30 17.401 15.332 -26.437 1.00 45.34 C ATOM 121 N LYS A 31 13.852 17.750 -28.338 1.00 43.82 N ATOM 122 CA LYS A 31 12.861 18.770 -28.079 1.00 46.57 C ATOM 123 C LYS A 31 11.840 18.192 -27.093 1.00 46.09 C ATOM 124 O LYS A 31 11.797 16.974 -26.909 1.00 43.85 O ATOM 125 CB LYS A 31 12.224 19.187 -29.398 1.00 46.55 C ATOM 126 CG LYS A 31 13.217 19.852 -30.344 1.00 49.59 C ATOM 127 CD LYS A 31 12.621 20.094 -31.716 1.00 49.35 C ATOM 128 CE LYS A 31 13.669 20.618 -32.678 1.00 50.81 C ATOM 129 NZ LYS A 31 13.040 21.059 -33.953 1.00 53.46 N ATOM 130 HZ1 LYS A 31 12.551 20.254 -34.394 1.00 0.00 H ATOM 131 HZ2 LYS A 31 12.355 21.816 -33.756 1.00 0.00 H ATOM 132 HZ3 LYS A 31 13.776 21.414 -34.597 1.00 0.00 H ATOM 133 H LYS A 31 13.813 17.228 -29.236 1.00 0.00 H ATOM 134 N PRO A 32 11.031 19.057 -26.447 1.00 49.21 N ATOM 135 CA PRO A 32 10.164 18.645 -25.328 1.00 49.23 C ATOM 136 C PRO A 32 9.291 17.419 -25.564 1.00 47.53 C ATOM 137 O PRO A 32 9.148 16.596 -24.666 1.00 48.13 O ATOM 138 CB PRO A 32 9.296 19.885 -25.089 1.00 52.55 C ATOM 139 CG PRO A 32 10.216 21.011 -25.426 1.00 54.33 C ATOM 140 CD PRO A 32 11.032 20.525 -26.611 1.00 52.19 C ATOM 141 N LEU A 33 8.715 17.275 -26.749 1.00 45.72 N ATOM 142 CA LEU A 33 7.824 16.150 -26.972 1.00 44.31 C ATOM 143 C LEU A 33 8.567 14.829 -27.161 1.00 41.61 C ATOM 144 O LEU A 33 8.145 13.806 -26.622 1.00 40.08 O ATOM 145 CB LEU A 33 6.796 16.441 -28.074 1.00 45.09 C ATOM 146 CG LEU A 33 5.761 17.512 -27.657 1.00 51.17 C ATOM 147 CD1 LEU A 33 4.586 17.597 -28.637 1.00 52.38 C ATOM 148 CD2 LEU A 33 5.241 17.318 -26.212 1.00 51.96 C ATOM 149 H LEU A 33 8.899 17.959 -27.510 1.00 0.00 H ATOM 150 N LEU A 34 9.680 14.859 -27.893 1.00 40.14 N ATOM 151 CA LEU A 34 10.587 13.708 -27.931 1.00 38.99 C ATOM 152 C LEU A 34 11.077 13.373 -26.515 1.00 38.97 C ATOM 153 O LEU A 34 11.133 12.211 -26.137 1.00 36.30 O ATOM 154 CB LEU A 34 11.771 13.928 -28.889 1.00 38.61 C ATOM 155 CG LEU A 34 12.802 12.786 -28.956 1.00 39.42 C ATOM 156 CD1 LEU A 34 12.182 11.395 -29.238 1.00 36.86 C ATOM 157 CD2 LEU A 34 13.931 13.097 -29.939 1.00 38.38 C ATOM 158 H LEU A 34 9.908 15.710 -28.445 1.00 0.00 H ATOM 159 N LEU A 35 11.392 14.400 -25.731 1.00 39.98 N ATOM 160 CA LEU A 35 11.833 14.186 -24.371 1.00 41.91 C ATOM 161 C LEU A 35 10.753 13.521 -23.499 1.00 42.04 C ATOM 162 O LEU A 35 11.064 12.655 -22.677 1.00 41.88 O ATOM 163 CB LEU A 35 12.303 15.492 -23.749 1.00 44.47 C ATOM 164 CG LEU A 35 13.050 15.338 -22.427 1.00 48.86 C ATOM 165 CD1 LEU A 35 14.301 14.455 -22.598 1.00 49.23 C ATOM 166 CD2 LEU A 35 13.403 16.712 -21.870 1.00 52.31 C ATOM 167 H LEU A 35 11.320 15.369 -26.101 1.00 0.00 H ATOM 168 N LYS A 36 9.497 13.919 -23.698 1.00 42.12 N ATOM 169 CA LYS A 36 8.361 13.350 -22.962 1.00 43.80 C ATOM 170 C LYS A 36 8.304 11.827 -23.180 1.00 41.90 C ATOM 171 O LYS A 36 8.204 11.053 -22.230 1.00 41.25 O ATOM 172 CB LYS A 36 7.052 14.017 -23.413 1.00 44.95 C ATOM 173 CG LYS A 36 5.841 13.760 -22.513 1.00 48.82 C ATOM 174 CD LYS A 36 5.508 14.966 -21.596 1.00 57.23 C ATOM 175 CE LYS A 36 6.351 15.040 -20.310 1.00 58.24 C ATOM 176 NZ LYS A 36 5.862 16.134 -19.436 1.00 60.77 N ATOM 177 HZ1 LYS A 36 5.934 17.039 -19.943 1.00 0.00 H ATOM 178 HZ2 LYS A 36 4.869 15.956 -19.182 1.00 0.00 H ATOM 179 HZ3 LYS A 36 6.441 16.171 -18.573 1.00 0.00 H ATOM 180 H LYS A 36 9.314 14.662 -24.402 1.00 0.00 H ATOM 181 N LEU A 37 8.415 11.433 -24.444 1.00 39.12 N ATOM 182 CA LEU A 37 8.388 10.048 -24.871 1.00 39.18 C ATOM 183 C LEU A 37 9.572 9.220 -24.333 1.00 38.92 C ATOM 184 O LEU A 37 9.388 8.088 -23.868 1.00 38.27 O ATOM 185 CB LEU A 37 8.339 10.018 -26.406 1.00 38.69 C ATOM 186 CG LEU A 37 8.055 8.736 -27.179 1.00 41.57 C ATOM 187 CD1 LEU A 37 7.512 9.098 -28.550 1.00 39.88 C ATOM 188 CD2 LEU A 37 9.304 7.858 -27.294 1.00 43.20 C ATOM 189 H LEU A 37 8.529 12.165 -25.174 1.00 0.00 H ATOM 190 N LEU A 38 10.772 9.793 -24.393 1.00 37.68 N ATOM 191 CA LEU A 38 11.979 9.154 -23.861 1.00 38.72 C ATOM 192 C LEU A 38 11.921 8.969 -22.337 1.00 39.41 C ATOM 193 O LEU A 38 12.438 7.983 -21.804 1.00 38.33 O ATOM 194 CB LEU A 38 13.245 9.938 -24.259 1.00 39.10 C ATOM 195 CG LEU A 38 13.623 10.108 -25.741 1.00 39.54 C ATOM 196 CD1 LEU A 38 14.847 11.001 -25.881 1.00 39.34 C ATOM 197 CD2 LEU A 38 13.860 8.782 -26.480 1.00 35.89 C ATOM 198 H LEU A 38 10.856 10.731 -24.835 1.00 0.00 H ATOM 199 N LYS A 39 11.290 9.912 -21.641 1.00 40.16 N ATOM 200 CA LYS A 39 11.179 9.818 -20.193 1.00 44.19 C ATOM 201 C LYS A 39 10.302 8.647 -19.766 1.00 44.82 C ATOM 202 O LYS A 39 10.446 8.136 -18.657 1.00 46.89 O ATOM 203 CB LYS A 39 10.670 11.127 -19.581 1.00 46.92 C ATOM 204 H LYS A 39 10.872 10.725 -22.137 1.00 0.00 H ATOM 205 N SER A 40 9.413 8.200 -20.650 1.00 43.04 N ATOM 206 CA SER A 40 8.560 7.059 -20.349 1.00 44.65 C ATOM 207 C SER A 40 9.297 5.719 -20.427 1.00 44.39 C ATOM 208 O SER A 40 8.796 4.716 -19.933 1.00 46.96 O ATOM 209 CB SER A 40 7.341 7.030 -21.273 1.00 43.94 C ATOM 210 OG SER A 40 7.674 6.415 -22.502 1.00 45.72 O ATOM 211 HG SER A 40 8.401 6.926 -22.939 1.00 0.00 H ATOM 212 H SER A 40 9.326 8.674 -21.572 1.00 0.00 H ATOM 213 N VAL A 41 10.472 5.697 -21.053 1.00 43.82 N ATOM 214 CA VAL A 41 11.255 4.458 -21.178 1.00 45.38 C ATOM 215 C VAL A 41 12.688 4.514 -20.632 1.00 47.76 C ATOM 216 O VAL A 41 13.310 3.481 -20.428 1.00 50.52 O ATOM 217 CB VAL A 41 11.286 3.953 -22.639 1.00 44.92 C ATOM 218 CG1 VAL A 41 9.902 3.486 -23.059 1.00 41.15 C ATOM 219 CG2 VAL A 41 11.790 5.050 -23.579 1.00 43.45 C ATOM 220 H VAL A 41 10.845 6.577 -21.463 1.00 0.00 H ATOM 221 N GLY A 42 13.215 5.711 -20.405 1.00 48.81 N ATOM 222 CA GLY A 42 14.608 5.858 -19.985 1.00 50.78 C ATOM 223 C GLY A 42 14.848 6.989 -19.010 1.00 52.23 C ATOM 224 O GLY A 42 13.988 7.843 -18.814 1.00 52.62 O ATOM 225 H GLY A 42 12.627 6.560 -20.528 1.00 0.00 H ATOM 226 N ALA A 43 16.022 6.985 -18.391 1.00 54.93 N ATOM 227 CA ALA A 43 16.436 8.067 -17.503 1.00 57.70 C ATOM 228 C ALA A 43 16.374 9.399 -18.248 1.00 56.07 C ATOM 229 O ALA A 43 16.497 9.435 -19.469 1.00 54.88 O ATOM 230 CB ALA A 43 17.841 7.812 -16.981 1.00 62.31 C ATOM 231 H ALA A 43 16.668 6.185 -18.544 1.00 0.00 H ATOM 232 N GLN A 44 16.170 10.488 -17.520 1.00 57.65 N ATOM 233 CA GLN A 44 16.098 11.795 -18.159 1.00 57.67 C ATOM 234 C GLN A 44 17.434 12.564 -18.095 1.00 59.14 C ATOM 235 O GLN A 44 17.786 13.134 -17.059 1.00 62.78 O ATOM 236 CB GLN A 44 14.962 12.623 -17.551 1.00 58.33 C ATOM 237 CG GLN A 44 14.534 13.787 -18.430 1.00 58.74 C ATOM 238 CD GLN A 44 14.200 15.027 -17.634 1.00 62.05 C ATOM 239 OE1 GLN A 44 13.315 15.018 -16.766 1.00 65.69 O ATOM 240 NE2 GLN A 44 14.902 16.113 -17.931 1.00 64.73 N ATOM 241 HE22 GLN A 44 15.635 16.073 -18.667 1.00 0.00 H ATOM 242 HE21 GLN A 44 14.719 17.004 -17.427 1.00 0.00 H ATOM 243 H GLN A 44 16.061 10.409 -16.489 1.00 0.00 H ATOM 244 N LYS A 45 18.158 12.565 -19.211 1.00 56.59 N ATOM 245 CA LYS A 45 19.354 13.395 -19.393 1.00 58.22 C ATOM 246 C LYS A 45 19.037 14.562 -20.327 1.00 57.63 C ATOM 247 O LYS A 45 18.013 14.559 -21.002 1.00 55.82 O ATOM 248 CB LYS A 45 20.482 12.594 -20.038 1.00 56.93 C ATOM 249 CG LYS A 45 20.883 11.327 -19.336 1.00 59.48 C ATOM 250 CD LYS A 45 22.131 10.749 -19.979 1.00 61.81 C ATOM 251 CE LYS A 45 21.842 10.167 -21.354 1.00 57.31 C ATOM 252 NZ LYS A 45 23.084 10.171 -22.177 1.00 60.55 N ATOM 253 HZ1 LYS A 45 23.426 11.148 -22.282 1.00 0.00 H ATOM 254 HZ2 LYS A 45 23.812 9.596 -21.707 1.00 0.00 H ATOM 255 HZ3 LYS A 45 22.878 9.772 -23.115 1.00 0.00 H ATOM 256 H LYS A 45 17.862 11.947 -19.993 1.00 0.00 H ATOM 257 N ASP A 46 19.929 15.548 -20.373 1.00 59.84 N ATOM 258 CA ASP A 46 19.814 16.650 -21.330 1.00 60.18 C ATOM 259 C ASP A 46 20.353 16.272 -22.709 1.00 57.32 C ATOM 260 O ASP A 46 19.793 16.677 -23.724 1.00 56.19 O ATOM 261 CB ASP A 46 20.520 17.911 -20.813 1.00 64.42 C ATOM 262 CG ASP A 46 19.594 18.821 -20.015 1.00 67.45 C ATOM 263 OD1 ASP A 46 18.396 18.491 -19.852 1.00 67.15 O ATOM 264 OD2 ASP A 46 20.074 19.877 -19.550 1.00 72.42 O ATOM 265 H ASP A 46 20.731 15.536 -19.710 1.00 0.00 H ATOM 266 N THR A 47 21.430 15.489 -22.729 1.00 57.55 N ATOM 267 CA THR A 47 22.081 15.069 -23.964 1.00 56.13 C ATOM 268 C THR A 47 22.064 13.552 -24.130 1.00 53.64 C ATOM 269 O THR A 47 22.314 12.811 -23.182 1.00 55.20 O ATOM 270 CB THR A 47 23.541 15.582 -24.018 1.00 59.25 C ATOM 271 OG1 THR A 47 23.553 16.991 -23.778 1.00 62.52 O ATOM 272 CG2 THR A 47 24.184 15.309 -25.385 1.00 60.21 C ATOM 273 HG1 THR A 47 24.485 17.322 -23.812 1.00 0.00 H ATOM 274 H THR A 47 21.824 15.163 -21.824 1.00 0.00 H ATOM 275 N TYR A 48 21.780 13.109 -25.350 1.00 50.98 N ATOM 276 CA TYR A 48 21.738 11.694 -25.693 1.00 48.78 C ATOM 277 C TYR A 48 22.534 11.430 -26.959 1.00 48.69 C ATOM 278 O TYR A 48 22.637 12.297 -27.817 1.00 50.73 O ATOM 279 CB TYR A 48 20.295 11.269 -25.953 1.00 46.28 C ATOM 280 CG TYR A 48 19.364 11.321 -24.763 1.00 45.13 C ATOM 281 CD1 TYR A 48 19.128 10.182 -23.993 1.00 45.92 C ATOM 282 CD2 TYR A 48 18.702 12.493 -24.422 1.00 42.10 C ATOM 283 CE1 TYR A 48 18.268 10.209 -22.906 1.00 45.31 C ATOM 284 CE2 TYR A 48 17.842 12.538 -23.344 1.00 46.82 C ATOM 285 CZ TYR A 48 17.625 11.391 -22.585 1.00 48.92 C ATOM 286 OH TYR A 48 16.761 11.427 -21.512 1.00 49.09 O ATOM 287 HH TYR A 48 16.725 10.533 -21.088 1.00 0.00 H ATOM 288 H TYR A 48 21.578 13.806 -26.095 1.00 0.00 H ATOM 289 N THR A 49 23.101 10.237 -27.081 1.00 48.98 N ATOM 290 CA THR A 49 23.609 9.771 -28.368 1.00 49.41 C ATOM 291 C THR A 49 22.445 9.313 -29.241 1.00 46.36 C ATOM 292 O THR A 49 21.373 8.984 -28.729 1.00 43.19 O ATOM 293 CB THR A 49 24.580 8.571 -28.224 1.00 52.95 C ATOM 294 OG1 THR A 49 23.922 7.506 -27.534 1.00 50.34 O ATOM 295 CG2 THR A 49 25.865 8.966 -27.484 1.00 55.08 C ATOM 296 HG1 THR A 49 23.646 7.817 -26.636 1.00 0.00 H ATOM 297 H THR A 49 23.185 9.623 -26.246 1.00 0.00 H ATOM 298 N MET A 50 22.652 9.303 -30.556 1.00 45.90 N ATOM 299 CA MET A 50 21.660 8.753 -31.485 1.00 44.96 C ATOM 300 C MET A 50 21.369 7.274 -31.205 1.00 44.81 C ATOM 301 O MET A 50 20.227 6.839 -31.318 1.00 42.54 O ATOM 302 CB MET A 50 22.091 8.929 -32.944 1.00 45.20 C ATOM 303 CG MET A 50 21.535 10.161 -33.655 1.00 48.81 C ATOM 304 SD MET A 50 19.792 10.589 -33.376 1.00 51.84 S ATOM 305 CE MET A 50 18.937 9.149 -34.002 1.00 44.60 C ATOM 306 H MET A 50 23.538 9.695 -30.933 1.00 0.00 H ATOM 307 N LYS A 51 22.418 6.521 -30.870 1.00 45.58 N ATOM 308 CA LYS A 51 22.310 5.143 -30.386 1.00 46.45 C ATOM 309 C LYS A 51 21.271 5.011 -29.252 1.00 44.14 C ATOM 310 O LYS A 51 20.372 4.186 -29.342 1.00 39.89 O ATOM 311 CB LYS A 51 23.693 4.656 -29.920 1.00 50.17 C ATOM 312 CG LYS A 51 23.866 3.154 -29.699 1.00 51.98 C ATOM 313 CD LYS A 51 25.370 2.805 -29.780 1.00 56.81 C ATOM 314 CE LYS A 51 25.727 1.430 -29.214 1.00 64.49 C ATOM 315 NZ LYS A 51 26.422 1.488 -27.890 1.00 66.66 N ATOM 316 HZ1 LYS A 51 27.308 2.023 -27.988 1.00 0.00 H ATOM 317 HZ2 LYS A 51 25.806 1.959 -27.197 1.00 0.00 H ATOM 318 HZ3 LYS A 51 26.633 0.522 -27.568 1.00 0.00 H ATOM 319 H LYS A 51 23.367 6.937 -30.958 1.00 0.00 H ATOM 320 N GLU A 52 21.410 5.828 -28.204 1.00 43.42 N ATOM 321 CA GLU A 52 20.468 5.860 -27.082 1.00 43.79 C ATOM 322 C GLU A 52 19.059 6.196 -27.536 1.00 41.61 C ATOM 323 O GLU A 52 18.114 5.515 -27.160 1.00 40.16 O ATOM 324 CB GLU A 52 20.878 6.877 -26.022 1.00 44.59 C ATOM 325 CG GLU A 52 22.077 6.505 -25.195 1.00 50.81 C ATOM 326 CD GLU A 52 22.510 7.633 -24.266 1.00 55.57 C ATOM 327 OE1 GLU A 52 22.953 8.693 -24.764 1.00 54.01 O ATOM 328 OE2 GLU A 52 22.403 7.452 -23.035 1.00 59.16 O ATOM 329 H GLU A 52 22.226 6.472 -28.184 1.00 0.00 H ATOM 330 N VAL A 53 18.929 7.250 -28.336 1.00 39.08 N ATOM 331 CA VAL A 53 17.630 7.698 -28.813 1.00 38.65 C ATOM 332 C VAL A 53 16.918 6.567 -29.538 1.00 38.55 C ATOM 333 O VAL A 53 15.775 6.256 -29.220 1.00 37.49 O ATOM 334 CB VAL A 53 17.748 8.957 -29.711 1.00 39.44 C ATOM 335 CG1 VAL A 53 16.459 9.219 -30.480 1.00 36.78 C ATOM 336 CG2 VAL A 53 18.131 10.177 -28.868 1.00 40.04 C ATOM 337 H VAL A 53 19.781 7.769 -28.629 1.00 0.00 H ATOM 338 N LEU A 54 17.613 5.937 -30.485 1.00 40.10 N ATOM 339 CA LEU A 54 17.073 4.816 -31.266 1.00 40.72 C ATOM 340 C LEU A 54 16.640 3.617 -30.407 1.00 41.14 C ATOM 341 O LEU A 54 15.621 2.982 -30.665 1.00 40.51 O ATOM 342 CB LEU A 54 18.103 4.357 -32.283 1.00 42.09 C ATOM 343 CG LEU A 54 18.263 5.191 -33.542 1.00 44.45 C ATOM 344 CD1 LEU A 54 19.514 4.744 -34.269 1.00 45.57 C ATOM 345 CD2 LEU A 54 17.032 5.045 -34.406 1.00 44.76 C ATOM 346 H LEU A 54 18.584 6.254 -30.680 1.00 0.00 H ATOM 347 N PHE A 55 17.434 3.319 -29.389 1.00 41.12 N ATOM 348 CA PHE A 55 17.121 2.259 -28.454 1.00 43.50 C ATOM 349 C PHE A 55 15.861 2.594 -27.653 1.00 41.63 C ATOM 350 O PHE A 55 14.961 1.758 -27.531 1.00 40.04 O ATOM 351 CB PHE A 55 18.298 2.014 -27.499 1.00 44.37 C ATOM 352 CG PHE A 55 17.919 1.250 -26.262 1.00 45.79 C ATOM 353 CD1 PHE A 55 17.821 -0.139 -26.291 1.00 48.39 C ATOM 354 CD2 PHE A 55 17.652 1.916 -25.074 1.00 45.95 C ATOM 355 CE1 PHE A 55 17.464 -0.850 -25.154 1.00 49.33 C ATOM 356 CE2 PHE A 55 17.290 1.220 -23.935 1.00 48.65 C ATOM 357 CZ PHE A 55 17.197 -0.172 -23.974 1.00 50.45 C ATOM 358 H PHE A 55 18.310 3.864 -29.257 1.00 0.00 H ATOM 359 N TYR A 56 15.815 3.803 -27.090 1.00 39.52 N ATOM 360 CA TYR A 56 14.661 4.199 -26.291 1.00 38.86 C ATOM 361 C TYR A 56 13.394 4.211 -27.115 1.00 36.79 C ATOM 362 O TYR A 56 12.380 3.716 -26.642 1.00 35.58 O ATOM 363 CB TYR A 56 14.864 5.535 -25.596 1.00 38.05 C ATOM 364 CG TYR A 56 15.826 5.471 -24.453 1.00 43.10 C ATOM 365 CD1 TYR A 56 15.715 4.481 -23.465 1.00 47.46 C ATOM 366 CD2 TYR A 56 16.842 6.410 -24.332 1.00 41.76 C ATOM 367 CE1 TYR A 56 16.624 4.427 -22.402 1.00 49.14 C ATOM 368 CE2 TYR A 56 17.731 6.362 -23.283 1.00 45.08 C ATOM 369 CZ TYR A 56 17.623 5.378 -22.327 1.00 46.90 C ATOM 370 OH TYR A 56 18.530 5.347 -21.294 1.00 57.76 O ATOM 371 HH TYR A 56 18.320 4.587 -20.695 1.00 0.00 H ATOM 372 H TYR A 56 16.606 4.466 -27.222 1.00 0.00 H ATOM 373 N LEU A 57 13.464 4.754 -28.335 1.00 35.19 N ATOM 374 CA LEU A 57 12.327 4.750 -29.242 1.00 36.83 C ATOM 375 C LEU A 57 11.922 3.321 -29.571 1.00 38.45 C ATOM 376 O LEU A 57 10.726 2.984 -29.511 1.00 37.02 O ATOM 377 CB LEU A 57 12.582 5.546 -30.530 1.00 37.15 C ATOM 378 CG LEU A 57 12.566 7.082 -30.464 1.00 37.55 C ATOM 379 CD1 LEU A 57 12.835 7.658 -31.838 1.00 41.36 C ATOM 380 CD2 LEU A 57 11.264 7.619 -29.958 1.00 38.05 C ATOM 381 H LEU A 57 14.356 5.191 -28.644 1.00 0.00 H ATOM 382 N GLY A 58 12.912 2.489 -29.894 1.00 38.19 N ATOM 383 CA GLY A 58 12.678 1.063 -30.116 1.00 39.40 C ATOM 384 C GLY A 58 11.959 0.374 -28.957 1.00 39.67 C ATOM 385 O GLY A 58 11.012 -0.372 -29.167 1.00 40.00 O ATOM 386 H GLY A 58 13.877 2.864 -29.991 1.00 0.00 H ATOM 387 N GLN A 59 12.413 0.632 -27.737 1.00 38.67 N ATOM 388 CA GLN A 59 11.804 0.044 -26.552 1.00 41.31 C ATOM 389 C GLN A 59 10.395 0.579 -26.327 1.00 39.95 C ATOM 390 O GLN A 59 9.507 -0.164 -25.947 1.00 37.39 O ATOM 391 CB GLN A 59 12.670 0.293 -25.318 1.00 43.15 C ATOM 392 CG GLN A 59 13.892 -0.626 -25.221 1.00 48.18 C ATOM 393 CD GLN A 59 13.515 -2.090 -25.065 1.00 53.90 C ATOM 394 OE1 GLN A 59 12.529 -2.430 -24.389 1.00 53.82 O ATOM 395 NE2 GLN A 59 14.285 -2.968 -25.707 1.00 54.01 N ATOM 396 HE22 GLN A 59 15.100 -2.637 -26.261 1.00 0.00 H ATOM 397 HE21 GLN A 59 14.070 -3.984 -25.654 1.00 0.00 H ATOM 398 H GLN A 59 13.226 1.271 -27.624 1.00 0.00 H ATOM 399 N TYR A 60 10.214 1.872 -26.571 1.00 38.49 N ATOM 400 CA TYR A 60 8.917 2.510 -26.464 1.00 38.55 C ATOM 401 C TYR A 60 7.903 1.815 -27.364 1.00 37.74 C ATOM 402 O TYR A 60 6.807 1.478 -26.930 1.00 37.98 O ATOM 403 CB TYR A 60 9.011 3.994 -26.825 1.00 36.75 C ATOM 404 CG TYR A 60 7.688 4.716 -26.779 1.00 38.32 C ATOM 405 CD1 TYR A 60 7.227 5.295 -25.590 1.00 36.36 C ATOM 406 CD2 TYR A 60 6.890 4.821 -27.915 1.00 35.57 C ATOM 407 CE1 TYR A 60 6.025 5.942 -25.539 1.00 38.39 C ATOM 408 CE2 TYR A 60 5.666 5.487 -27.872 1.00 35.75 C ATOM 409 CZ TYR A 60 5.250 6.045 -26.686 1.00 37.74 C ATOM 410 OH TYR A 60 4.045 6.701 -26.622 1.00 38.95 O ATOM 411 HH TYR A 60 3.317 6.075 -26.861 1.00 0.00 H ATOM 412 H TYR A 60 11.034 2.448 -26.849 1.00 0.00 H ATOM 413 N ILE A 61 8.290 1.618 -28.612 1.00 36.55 N ATOM 414 CA ILE A 61 7.456 0.986 -29.619 1.00 38.48 C ATOM 415 C ILE A 61 7.109 -0.471 -29.289 1.00 40.85 C ATOM 416 O ILE A 61 5.959 -0.873 -29.443 1.00 39.98 O ATOM 417 CB ILE A 61 8.132 1.068 -31.003 1.00 38.43 C ATOM 418 CG1 ILE A 61 8.085 2.507 -31.528 1.00 36.66 C ATOM 419 CG2 ILE A 61 7.487 0.090 -31.985 1.00 40.72 C ATOM 420 CD1 ILE A 61 9.172 2.831 -32.555 1.00 40.37 C ATOM 421 H ILE A 61 9.242 1.932 -28.888 1.00 0.00 H ATOM 422 N MET A 62 8.105 -1.245 -28.851 1.00 41.14 N ATOM 423 CA MET A 62 7.913 -2.661 -28.539 1.00 44.05 C ATOM 424 C MET A 62 7.109 -2.846 -27.251 1.00 44.35 C ATOM 425 O MET A 62 6.237 -3.715 -27.173 1.00 43.95 O ATOM 426 CB MET A 62 9.252 -3.409 -28.451 1.00 45.84 C ATOM 427 CG MET A 62 10.007 -3.572 -29.773 1.00 47.95 C ATOM 428 SD MET A 62 8.990 -4.013 -31.214 1.00 57.91 S ATOM 429 CE MET A 62 8.552 -5.721 -30.883 1.00 55.59 C ATOM 430 H MET A 62 9.049 -0.827 -28.728 1.00 0.00 H ATOM 431 N THR A 63 7.412 -2.022 -26.253 1.00 42.82 N ATOM 432 CA THR A 63 6.701 -2.028 -24.969 1.00 45.90 C ATOM 433 C THR A 63 5.204 -1.751 -25.179 1.00 46.02 C ATOM 434 O THR A 63 4.344 -2.431 -24.612 1.00 47.16 O ATOM 435 CB THR A 63 7.332 -1.001 -23.975 1.00 45.92 C ATOM 436 OG1 THR A 63 8.548 -1.543 -23.433 1.00 48.57 O ATOM 437 CG2 THR A 63 6.392 -0.664 -22.829 1.00 48.78 C ATOM 438 HG1 THR A 63 9.184 -1.724 -24.169 1.00 0.00 H ATOM 439 H THR A 63 8.188 -1.343 -26.388 1.00 0.00 H ATOM 440 N LYS A 64 4.910 -0.772 -26.026 1.00 44.13 N ATOM 441 CA LYS A 64 3.541 -0.368 -26.281 1.00 44.95 C ATOM 442 C LYS A 64 2.918 -1.157 -27.436 1.00 46.70 C ATOM 443 O LYS A 64 1.750 -0.936 -27.775 1.00 48.17 O ATOM 444 CB LYS A 64 3.459 1.141 -26.527 1.00 42.75 C ATOM 445 CG LYS A 64 3.881 1.958 -25.310 1.00 44.17 C ATOM 446 CD LYS A 64 3.352 3.372 -25.348 1.00 42.45 C ATOM 447 CE LYS A 64 1.853 3.408 -25.076 1.00 44.59 C ATOM 448 NZ LYS A 64 1.344 4.806 -25.146 1.00 45.14 N ATOM 449 HZ1 LYS A 64 1.831 5.387 -24.434 1.00 0.00 H ATOM 450 HZ2 LYS A 64 1.525 5.193 -26.094 1.00 0.00 H ATOM 451 HZ3 LYS A 64 0.321 4.811 -24.958 1.00 0.00 H ATOM 452 H LYS A 64 5.683 -0.281 -26.520 1.00 0.00 H ATOM 453 N ARG A 65 3.707 -2.072 -28.011 1.00 46.24 N ATOM 454 CA ARG A 65 3.268 -3.011 -29.052 1.00 47.67 C ATOM 455 C ARG A 65 2.684 -2.307 -30.280 1.00 47.81 C ATOM 456 O ARG A 65 1.694 -2.747 -30.860 1.00 49.54 O ATOM 457 CB ARG A 65 2.304 -4.068 -28.479 1.00 50.28 C ATOM 458 H ARG A 65 4.698 -2.122 -27.700 1.00 0.00 H ATOM 459 N LEU A 66 3.326 -1.210 -30.676 1.00 46.29 N ATOM 460 CA LEU A 66 2.927 -0.468 -31.870 1.00 45.47 C ATOM 461 C LEU A 66 3.426 -1.189 -33.120 1.00 45.90 C ATOM 462 O LEU A 66 3.085 -0.830 -34.246 1.00 45.96 O ATOM 463 CB LEU A 66 3.430 0.983 -31.808 1.00 42.98 C ATOM 464 CG LEU A 66 3.030 1.805 -30.564 1.00 43.40 C ATOM 465 CD1 LEU A 66 3.544 3.245 -30.657 1.00 42.23 C ATOM 466 CD2 LEU A 66 1.520 1.810 -30.322 1.00 41.47 C ATOM 467 H LEU A 66 4.136 -0.871 -30.119 1.00 0.00 H ATOM 468 N TYR A 67 4.227 -2.226 -32.906 1.00 48.33 N ATOM 469 CA TYR A 67 4.791 -2.977 -34.005 1.00 50.64 C ATOM 470 C TYR A 67 4.580 -4.478 -33.848 1.00 54.46 C ATOM 471 O TYR A 67 4.918 -5.060 -32.821 1.00 56.28 O ATOM 472 CB TYR A 67 6.272 -2.635 -34.178 1.00 49.52 C ATOM 473 CG TYR A 67 6.995 -3.490 -35.188 1.00 50.68 C ATOM 474 CD1 TYR A 67 6.579 -3.533 -36.515 1.00 52.68 C ATOM 475 CD2 TYR A 67 8.105 -4.248 -34.819 1.00 52.64 C ATOM 476 CE1 TYR A 67 7.238 -4.319 -37.448 1.00 57.00 C ATOM 477 CE2 TYR A 67 8.776 -5.030 -35.745 1.00 55.76 C ATOM 478 CZ TYR A 67 8.330 -5.066 -37.060 1.00 57.84 C ATOM 479 OH TYR A 67 8.972 -5.839 -37.998 1.00 64.69 O ATOM 480 HH TYR A 67 8.518 -5.740 -38.872 1.00 0.00 H ATOM 481 H TYR A 67 4.453 -2.503 -31.929 1.00 0.00 H ATOM 482 N ASP A 68 4.012 -5.076 -34.891 1.00 57.52 N ATOM 483 CA ASP A 68 3.806 -6.513 -35.004 1.00 61.18 C ATOM 484 C ASP A 68 4.893 -7.119 -35.902 1.00 62.86 C ATOM 485 O ASP A 68 5.507 -8.143 -35.581 1.00 64.42 O ATOM 486 CB ASP A 68 2.427 -6.768 -35.628 1.00 63.69 C ATOM 487 CG ASP A 68 1.706 -7.961 -35.019 1.00 67.37 C ATOM 488 OD1 ASP A 68 0.830 -8.536 -35.704 1.00 72.95 O ATOM 489 OD2 ASP A 68 1.996 -8.323 -33.861 1.00 67.96 O ATOM 490 H ASP A 68 3.693 -4.477 -35.679 1.00 0.00 H TER 491 ASP A 68 ATOM 492 N HIS A 73 6.054 -5.210 -41.831 1.00 65.40 N ATOM 493 CA HIS A 73 7.133 -4.470 -41.166 1.00 64.59 C ATOM 494 C HIS A 73 6.723 -3.039 -40.760 1.00 60.84 C ATOM 495 O HIS A 73 7.554 -2.127 -40.724 1.00 59.68 O ATOM 496 CB HIS A 73 8.384 -4.420 -42.059 1.00 66.67 C ATOM 497 CG HIS A 73 9.036 -5.753 -42.276 1.00 70.41 C ATOM 498 ND1 HIS A 73 9.711 -6.425 -41.278 1.00 71.42 N ATOM 499 CD2 HIS A 73 9.136 -6.528 -43.384 1.00 76.34 C ATOM 500 CE1 HIS A 73 10.184 -7.562 -41.757 1.00 74.31 C ATOM 501 NE2 HIS A 73 9.849 -7.650 -43.032 1.00 79.67 N ATOM 502 HN3 HIS A 73 5.770 -4.705 -42.695 1.00 0.00 H ATOM 503 HN2 HIS A 73 5.240 -5.285 -41.189 1.00 0.00 H ATOM 504 HN1 HIS A 73 6.390 -6.162 -42.079 1.00 0.00 H ATOM 505 N ILE A 74 5.446 -2.854 -40.446 1.00 59.09 N ATOM 506 CA ILE A 74 4.897 -1.520 -40.227 1.00 56.01 C ATOM 507 C ILE A 74 4.647 -1.240 -38.746 1.00 52.02 C ATOM 508 O ILE A 74 4.107 -2.081 -38.027 1.00 51.22 O ATOM 509 CB ILE A 74 3.577 -1.313 -41.027 1.00 59.39 C ATOM 510 CG1 ILE A 74 3.716 -1.794 -42.488 1.00 62.36 C ATOM 511 CG2 ILE A 74 3.073 0.137 -40.912 1.00 55.42 C ATOM 512 CD1 ILE A 74 4.801 -1.105 -43.306 1.00 64.75 C ATOM 513 H ILE A 74 4.822 -3.681 -40.354 1.00 0.00 H ATOM 514 N VAL A 75 5.070 -0.062 -38.303 1.00 49.03 N ATOM 515 CA VAL A 75 4.694 0.465 -36.997 1.00 47.07 C ATOM 516 C VAL A 75 3.469 1.358 -37.184 1.00 47.40 C ATOM 517 O VAL A 75 3.488 2.276 -38.004 1.00 45.71 O ATOM 518 CB VAL A 75 5.831 1.320 -36.357 1.00 45.52 C ATOM 519 CG1 VAL A 75 5.346 2.015 -35.090 1.00 40.70 C ATOM 520 CG2 VAL A 75 7.055 0.476 -36.064 1.00 44.28 C ATOM 521 H VAL A 75 5.693 0.506 -38.911 1.00 0.00 H ATOM 522 N TYR A 76 2.415 1.092 -36.418 1.00 46.28 N ATOM 523 CA TYR A 76 1.205 1.900 -36.498 1.00 48.43 C ATOM 524 C TYR A 76 1.136 2.794 -35.275 1.00 46.15 C ATOM 525 O TYR A 76 1.206 2.316 -34.147 1.00 45.90 O ATOM 526 CB TYR A 76 -0.051 1.024 -36.635 1.00 49.84 C ATOM 527 CG TYR A 76 -0.082 0.171 -37.899 1.00 52.82 C ATOM 528 CD1 TYR A 76 -0.666 0.644 -39.076 1.00 57.31 C ATOM 529 CD2 TYR A 76 0.467 -1.113 -37.914 1.00 54.63 C ATOM 530 CE1 TYR A 76 -0.701 -0.136 -40.236 1.00 59.64 C ATOM 531 CE2 TYR A 76 0.432 -1.907 -39.078 1.00 59.26 C ATOM 532 CZ TYR A 76 -0.151 -1.407 -40.226 1.00 60.90 C ATOM 533 OH TYR A 76 -0.179 -2.175 -41.367 1.00 65.80 O ATOM 534 HH TYR A 76 -0.629 -1.672 -42.091 1.00 0.00 H ATOM 535 H TYR A 76 2.455 0.295 -35.751 1.00 0.00 H ATOM 536 N CYS A 77 1.012 4.094 -35.506 1.00 46.26 N ATOM 537 CA CYS A 77 1.134 5.068 -34.427 1.00 45.31 C ATOM 538 C CYS A 77 0.154 6.233 -34.520 1.00 46.18 C ATOM 539 O CYS A 77 0.386 7.270 -33.914 1.00 43.97 O ATOM 540 CB CYS A 77 2.582 5.600 -34.355 1.00 43.58 C ATOM 541 SG CYS A 77 3.250 6.170 -35.947 1.00 47.21 S ATOM 542 H CYS A 77 0.824 4.425 -36.474 1.00 0.00 H ATOM 543 N SER A 78 -0.940 6.078 -35.262 1.00 47.96 N ATOM 544 CA SER A 78 -1.941 7.151 -35.310 1.00 50.90 C ATOM 545 C SER A 78 -2.754 7.311 -34.006 1.00 50.55 C ATOM 546 O SER A 78 -3.330 8.372 -33.771 1.00 52.67 O ATOM 547 CB SER A 78 -2.858 7.009 -36.528 1.00 54.23 C ATOM 548 OG SER A 78 -3.711 5.896 -36.383 1.00 56.21 O ATOM 549 HG SER A 78 -4.294 5.823 -37.180 1.00 0.00 H ATOM 550 H SER A 78 -1.085 5.202 -35.804 1.00 0.00 H ATOM 551 N ASN A 79 -2.794 6.263 -33.176 1.00 49.24 N ATOM 552 CA ASN A 79 -3.463 6.286 -31.853 1.00 48.82 C ATOM 553 C ASN A 79 -2.488 6.531 -30.687 1.00 46.74 C ATOM 554 O ASN A 79 -2.806 6.244 -29.516 1.00 45.88 O ATOM 555 CB ASN A 79 -4.215 4.974 -31.601 1.00 49.49 C ATOM 556 CG ASN A 79 -3.274 3.764 -31.445 1.00 51.09 C ATOM 557 OD1 ASN A 79 -2.073 3.833 -31.738 1.00 50.53 O ATOM 558 ND2 ASN A 79 -3.828 2.653 -30.981 1.00 49.99 N ATOM 559 HD22 ASN A 79 -4.841 2.636 -30.746 1.00 0.00 H ATOM 560 HD21 ASN A 79 -3.250 1.798 -30.852 1.00 0.00 H ATOM 561 H ASN A 79 -2.330 5.382 -33.476 1.00 0.00 H ATOM 562 N ASP A 80 -1.307 7.048 -31.018 1.00 43.58 N ATOM 563 CA ASP A 80 -0.223 7.188 -30.060 1.00 42.90 C ATOM 564 C ASP A 80 0.528 8.507 -30.273 1.00 42.72 C ATOM 565 O ASP A 80 0.590 9.025 -31.387 1.00 39.63 O ATOM 566 CB ASP A 80 0.723 5.986 -30.176 1.00 40.98 C ATOM 567 CG ASP A 80 1.630 5.833 -28.965 1.00 42.45 C ATOM 568 OD1 ASP A 80 1.307 4.996 -28.075 1.00 41.35 O ATOM 569 OD2 ASP A 80 2.656 6.556 -28.897 1.00 34.40 O ATOM 570 H ASP A 80 -1.154 7.363 -31.997 1.00 0.00 H ATOM 571 N LEU A 81 1.088 9.042 -29.189 1.00 42.16 N ATOM 572 CA LEU A 81 1.911 10.251 -29.252 1.00 42.91 C ATOM 573 C LEU A 81 3.033 10.161 -30.285 1.00 41.11 C ATOM 574 O LEU A 81 3.404 11.173 -30.892 1.00 41.82 O ATOM 575 CB LEU A 81 2.505 10.565 -27.876 1.00 43.19 C ATOM 576 CG LEU A 81 3.735 11.485 -27.840 1.00 45.05 C ATOM 577 CD1 LEU A 81 3.351 12.968 -28.036 1.00 50.03 C ATOM 578 CD2 LEU A 81 4.546 11.287 -26.548 1.00 48.17 C ATOM 579 H LEU A 81 0.935 8.585 -28.267 1.00 0.00 H ATOM 580 N LEU A 82 3.575 8.959 -30.473 1.00 39.05 N ATOM 581 CA LEU A 82 4.594 8.736 -31.486 1.00 39.05 C ATOM 582 C LEU A 82 4.146 9.231 -32.868 1.00 41.02 C ATOM 583 O LEU A 82 4.952 9.742 -33.638 1.00 41.04 O ATOM 584 CB LEU A 82 4.988 7.256 -31.553 1.00 39.80 C ATOM 585 CG LEU A 82 6.138 6.944 -32.526 1.00 39.23 C ATOM 586 CD1 LEU A 82 7.466 7.515 -32.022 1.00 36.67 C ATOM 587 CD2 LEU A 82 6.239 5.458 -32.773 1.00 36.95 C ATOM 588 H LEU A 82 3.262 8.162 -29.882 1.00 0.00 H ATOM 589 N GLY A 83 2.856 9.082 -33.161 1.00 42.50 N ATOM 590 CA GLY A 83 2.272 9.566 -34.410 1.00 45.49 C ATOM 591 C GLY A 83 2.423 11.065 -34.571 1.00 46.44 C ATOM 592 O GLY A 83 2.801 11.539 -35.636 1.00 45.86 O ATOM 593 H GLY A 83 2.240 8.602 -32.474 1.00 0.00 H ATOM 594 N ASP A 84 2.147 11.801 -33.495 1.00 46.31 N ATOM 595 CA ASP A 84 2.294 13.257 -33.478 1.00 47.61 C ATOM 596 C ASP A 84 3.748 13.678 -33.604 1.00 46.27 C ATOM 597 O ASP A 84 4.058 14.726 -34.164 1.00 47.24 O ATOM 598 CB ASP A 84 1.727 13.825 -32.183 1.00 48.35 C ATOM 599 CG ASP A 84 0.258 13.485 -31.988 1.00 53.74 C ATOM 600 OD1 ASP A 84 -0.566 13.822 -32.873 1.00 53.46 O ATOM 601 OD2 ASP A 84 -0.066 12.885 -30.938 1.00 55.57 O ATOM 602 H ASP A 84 1.814 11.322 -32.634 1.00 0.00 H ATOM 603 N LEU A 85 4.631 12.852 -33.060 1.00 43.78 N ATOM 604 CA LEU A 85 6.056 13.131 -33.043 1.00 43.83 C ATOM 605 C LEU A 85 6.620 13.071 -34.463 1.00 44.47 C ATOM 606 O LEU A 85 7.315 13.987 -34.907 1.00 45.16 O ATOM 607 CB LEU A 85 6.748 12.097 -32.166 1.00 41.67 C ATOM 608 CG LEU A 85 8.070 12.395 -31.480 1.00 42.92 C ATOM 609 CD1 LEU A 85 7.773 12.868 -30.065 1.00 45.38 C ATOM 610 CD2 LEU A 85 8.902 11.122 -31.438 1.00 43.06 C ATOM 611 H LEU A 85 4.290 11.969 -32.628 1.00 0.00 H ATOM 612 N PHE A 86 6.290 11.986 -35.161 1.00 44.35 N ATOM 613 CA PHE A 86 6.846 11.670 -36.477 1.00 45.43 C ATOM 614 C PHE A 86 6.069 12.290 -37.638 1.00 48.55 C ATOM 615 O PHE A 86 6.572 12.331 -38.754 1.00 51.44 O ATOM 616 CB PHE A 86 6.905 10.145 -36.660 1.00 43.79 C ATOM 617 CG PHE A 86 8.108 9.492 -36.032 1.00 41.44 C ATOM 618 CD1 PHE A 86 8.964 10.207 -35.186 1.00 41.16 C ATOM 619 CD2 PHE A 86 8.376 8.144 -36.272 1.00 43.11 C ATOM 620 CE1 PHE A 86 10.062 9.594 -34.601 1.00 38.59 C ATOM 621 CE2 PHE A 86 9.473 7.518 -35.691 1.00 40.67 C ATOM 622 CZ PHE A 86 10.315 8.245 -34.853 1.00 40.63 C ATOM 623 H PHE A 86 5.599 11.327 -34.748 1.00 0.00 H ATOM 624 N GLY A 87 4.842 12.736 -37.384 1.00 48.91 N ATOM 625 CA GLY A 87 4.006 13.344 -38.423 1.00 51.85 C ATOM 626 C GLY A 87 3.393 12.373 -39.428 1.00 54.40 C ATOM 627 O GLY A 87 2.879 12.782 -40.473 1.00 56.44 O ATOM 628 H GLY A 87 4.464 12.651 -36.419 1.00 0.00 H ATOM 629 N VAL A 88 3.457 11.081 -39.120 1.00 52.46 N ATOM 630 CA VAL A 88 2.876 10.048 -39.974 1.00 53.27 C ATOM 631 C VAL A 88 1.997 9.136 -39.123 1.00 52.63 C ATOM 632 O VAL A 88 2.224 9.018 -37.918 1.00 50.75 O ATOM 633 CB VAL A 88 3.971 9.206 -40.686 1.00 53.16 C ATOM 634 CG1 VAL A 88 4.671 10.029 -41.753 1.00 55.27 C ATOM 635 CG2 VAL A 88 4.985 8.655 -39.676 1.00 50.13 C ATOM 636 H VAL A 88 3.937 10.797 -38.242 1.00 0.00 H ATOM 637 N PRO A 89 0.983 8.498 -39.742 1.00 54.64 N ATOM 638 CA PRO A 89 0.136 7.546 -39.016 1.00 53.54 C ATOM 639 C PRO A 89 0.776 6.155 -38.884 1.00 52.66 C ATOM 640 O PRO A 89 0.407 5.380 -38.001 1.00 51.73 O ATOM 641 CB PRO A 89 -1.131 7.482 -39.875 1.00 58.56 C ATOM 642 CG PRO A 89 -0.694 7.832 -41.244 1.00 57.71 C ATOM 643 CD PRO A 89 0.541 8.684 -41.139 1.00 57.88 C ATOM 644 N SER A 90 1.721 5.856 -39.768 1.00 52.54 N ATOM 645 CA SER A 90 2.457 4.603 -39.756 1.00 51.47 C ATOM 646 C SER A 90 3.738 4.777 -40.567 1.00 51.31 C ATOM 647 O SER A 90 3.867 5.733 -41.328 1.00 51.62 O ATOM 648 CB SER A 90 1.612 3.479 -40.354 1.00 54.75 C ATOM 649 OG SER A 90 1.320 3.748 -41.709 1.00 59.81 O ATOM 650 HG SER A 90 0.773 3.011 -42.080 1.00 0.00 H ATOM 651 H SER A 90 1.946 6.554 -40.506 1.00 0.00 H ATOM 652 N PHE A 91 4.680 3.856 -40.394 1.00 49.87 N ATOM 653 CA PHE A 91 5.934 3.872 -41.144 1.00 50.91 C ATOM 654 C PHE A 91 6.581 2.485 -41.157 1.00 50.66 C ATOM 655 O PHE A 91 6.334 1.660 -40.275 1.00 48.57 O ATOM 656 CB PHE A 91 6.910 4.927 -40.580 1.00 47.55 C ATOM 657 CG PHE A 91 7.362 4.642 -39.167 1.00 47.13 C ATOM 658 CD1 PHE A 91 8.544 3.953 -38.923 1.00 45.76 C ATOM 659 CD2 PHE A 91 6.602 5.052 -38.087 1.00 44.76 C ATOM 660 CE1 PHE A 91 8.953 3.684 -37.620 1.00 43.48 C ATOM 661 CE2 PHE A 91 7.008 4.793 -36.786 1.00 43.77 C ATOM 662 CZ PHE A 91 8.176 4.106 -36.553 1.00 41.75 C ATOM 663 H PHE A 91 4.519 3.098 -39.701 1.00 0.00 H ATOM 664 N SER A 92 7.417 2.256 -42.159 1.00 52.60 N ATOM 665 CA SER A 92 8.193 1.035 -42.257 1.00 54.79 C ATOM 666 C SER A 92 9.477 1.103 -41.432 1.00 51.90 C ATOM 667 O SER A 92 10.187 2.100 -41.461 1.00 50.03 O ATOM 668 CB SER A 92 8.519 0.736 -43.717 1.00 58.33 C ATOM 669 OG SER A 92 9.288 -0.439 -43.793 1.00 62.30 O ATOM 670 HG SER A 92 9.499 -0.633 -44.741 1.00 0.00 H ATOM 671 H SER A 92 7.520 2.977 -42.901 1.00 0.00 H ATOM 672 N VAL A 93 9.750 0.032 -40.690 1.00 52.19 N ATOM 673 CA VAL A 93 10.967 -0.095 -39.885 1.00 51.50 C ATOM 674 C VAL A 93 12.205 -0.343 -40.753 1.00 53.84 C ATOM 675 O VAL A 93 13.328 -0.172 -40.289 1.00 53.87 O ATOM 676 CB VAL A 93 10.868 -1.238 -38.831 1.00 51.21 C ATOM 677 CG1 VAL A 93 9.866 -0.906 -37.775 1.00 49.35 C ATOM 678 CG2 VAL A 93 10.533 -2.583 -39.485 1.00 54.31 C ATOM 679 H VAL A 93 9.067 -0.752 -40.682 1.00 0.00 H ATOM 680 N LYS A 94 11.984 -0.753 -42.000 1.00 56.95 N ATOM 681 CA LYS A 94 13.062 -1.068 -42.943 1.00 60.63 C ATOM 682 C LYS A 94 13.591 0.182 -43.656 1.00 60.89 C ATOM 683 O LYS A 94 14.629 0.137 -44.312 1.00 61.00 O ATOM 684 CB LYS A 94 12.594 -2.119 -43.966 1.00 63.85 C ATOM 685 H LYS A 94 11.000 -0.855 -42.321 1.00 0.00 H ATOM 686 N GLU A 95 12.874 1.298 -43.513 1.00 59.09 N ATOM 687 CA GLU A 95 13.284 2.553 -44.142 1.00 58.75 C ATOM 688 C GLU A 95 13.944 3.477 -43.131 1.00 55.32 C ATOM 689 O GLU A 95 13.293 4.339 -42.534 1.00 53.60 O ATOM 690 CB GLU A 95 12.104 3.219 -44.840 1.00 60.74 C ATOM 691 CG GLU A 95 11.678 2.472 -46.080 1.00 64.55 C ATOM 692 CD GLU A 95 10.943 3.348 -47.062 1.00 71.17 C ATOM 693 OE1 GLU A 95 9.952 3.998 -46.646 1.00 72.62 O ATOM 694 OE2 GLU A 95 11.348 3.372 -48.248 1.00 75.08 O ATOM 695 H GLU A 95 12.005 1.275 -42.942 1.00 0.00 H ATOM 696 N HIS A 96 15.249 3.283 -42.960 1.00 54.35 N ATOM 697 CA HIS A 96 16.007 3.905 -41.882 1.00 52.16 C ATOM 698 C HIS A 96 16.336 5.367 -42.107 1.00 51.99 C ATOM 699 O HIS A 96 16.395 6.129 -41.146 1.00 50.48 O ATOM 700 CB HIS A 96 17.303 3.148 -41.638 1.00 53.17 C ATOM 701 CG HIS A 96 17.110 1.746 -41.156 1.00 55.49 C ATOM 702 ND1 HIS A 96 18.160 0.959 -40.733 1.00 55.89 N ATOM 703 CD2 HIS A 96 15.993 0.991 -41.021 1.00 53.09 C ATOM 704 CE1 HIS A 96 17.697 -0.223 -40.365 1.00 57.43 C ATOM 705 NE2 HIS A 96 16.384 -0.224 -40.518 1.00 56.74 N ATOM 706 H HIS A 96 15.750 2.660 -43.625 1.00 0.00 H ATOM 707 N ARG A 97 16.576 5.756 -43.359 1.00 54.11 N ATOM 708 CA ARG A 97 16.879 7.150 -43.650 1.00 55.23 C ATOM 709 C ARG A 97 15.680 8.048 -43.350 1.00 53.16 C ATOM 710 O ARG A 97 15.843 9.141 -42.808 1.00 51.16 O ATOM 711 CB ARG A 97 17.393 7.344 -45.084 1.00 58.61 C ATOM 712 CG ARG A 97 18.895 7.137 -45.207 1.00 61.48 C ATOM 713 CD ARG A 97 19.381 7.425 -46.606 1.00 68.06 C ATOM 714 NE ARG A 97 20.642 6.750 -46.924 1.00 71.92 N ATOM 715 CZ ARG A 97 20.736 5.536 -47.465 1.00 72.02 C ATOM 716 NH1 ARG A 97 19.642 4.836 -47.752 1.00 73.77 N ATOM 717 NH2 ARG A 97 21.932 5.019 -47.721 1.00 76.29 N ATOM 718 HE ARG A 97 21.527 7.254 -46.712 1.00 0.00 H ATOM 719 HH12 ARG A 97 19.726 3.889 -48.174 1.00 0.00 H ATOM 720 HH11 ARG A 97 18.702 5.235 -47.554 1.00 0.00 H ATOM 721 HH22 ARG A 97 22.009 4.072 -48.143 1.00 0.00 H ATOM 722 HH21 ARG A 97 22.791 5.561 -47.499 1.00 0.00 H ATOM 723 H ARG A 97 16.547 5.061 -44.132 1.00 0.00 H ATOM 724 N LYS A 98 14.484 7.570 -43.683 1.00 54.48 N ATOM 725 CA LYS A 98 13.253 8.283 -43.363 1.00 53.49 C ATOM 726 C LYS A 98 13.063 8.406 -41.861 1.00 50.78 C ATOM 727 O LYS A 98 12.645 9.455 -41.374 1.00 51.28 O ATOM 728 CB LYS A 98 12.029 7.615 -43.995 1.00 54.33 C ATOM 729 CG LYS A 98 11.804 7.998 -45.459 1.00 60.29 C ATOM 730 CD LYS A 98 10.626 7.227 -46.050 1.00 64.10 C ATOM 731 CE LYS A 98 10.519 7.415 -47.552 1.00 69.09 C ATOM 732 NZ LYS A 98 9.737 6.313 -48.209 1.00 72.08 N ATOM 733 HZ1 LYS A 98 10.206 5.402 -48.030 1.00 0.00 H ATOM 734 HZ2 LYS A 98 8.774 6.291 -47.817 1.00 0.00 H ATOM 735 HZ3 LYS A 98 9.691 6.485 -49.234 1.00 0.00 H ATOM 736 H LYS A 98 14.425 6.662 -44.186 1.00 0.00 H ATOM 737 N ILE A 99 13.385 7.338 -41.136 1.00 48.00 N ATOM 738 CA ILE A 99 13.252 7.331 -39.688 1.00 45.62 C ATOM 739 C ILE A 99 14.211 8.328 -39.036 1.00 44.63 C ATOM 740 O ILE A 99 13.796 9.099 -38.169 1.00 42.24 O ATOM 741 CB ILE A 99 13.395 5.908 -39.097 1.00 45.00 C ATOM 742 CG1 ILE A 99 12.147 5.089 -39.427 1.00 45.69 C ATOM 743 CG2 ILE A 99 13.625 5.963 -37.601 1.00 40.21 C ATOM 744 CD1 ILE A 99 12.320 3.586 -39.290 1.00 47.61 C ATOM 745 H ILE A 99 13.741 6.487 -41.617 1.00 0.00 H ATOM 746 N TYR A 100 15.472 8.332 -39.474 1.00 44.57 N ATOM 747 CA TYR A 100 16.436 9.309 -38.982 1.00 45.21 C ATOM 748 C TYR A 100 15.940 10.726 -39.248 1.00 46.28 C ATOM 749 O TYR A 100 16.012 11.586 -38.370 1.00 45.71 O ATOM 750 CB TYR A 100 17.823 9.094 -39.591 1.00 46.73 C ATOM 751 CG TYR A 100 18.689 8.105 -38.838 1.00 47.33 C ATOM 752 CD1 TYR A 100 19.170 8.391 -37.553 1.00 45.79 C ATOM 753 CD2 TYR A 100 19.040 6.881 -39.413 1.00 51.82 C ATOM 754 CE1 TYR A 100 19.972 7.474 -36.855 1.00 45.59 C ATOM 755 CE2 TYR A 100 19.847 5.966 -38.734 1.00 51.34 C ATOM 756 CZ TYR A 100 20.305 6.265 -37.454 1.00 51.00 C ATOM 757 OH TYR A 100 21.108 5.355 -36.788 1.00 54.16 O ATOM 758 HH TYR A 100 21.346 5.716 -35.897 1.00 0.00 H ATOM 759 H TYR A 100 15.772 7.627 -40.177 1.00 0.00 H ATOM 760 N THR A 101 15.401 10.948 -40.444 1.00 47.51 N ATOM 761 CA THR A 101 14.832 12.240 -40.813 1.00 50.12 C ATOM 762 C THR A 101 13.703 12.659 -39.873 1.00 48.97 C ATOM 763 O THR A 101 13.711 13.782 -39.377 1.00 49.45 O ATOM 764 CB THR A 101 14.378 12.253 -42.286 1.00 51.59 C ATOM 765 OG1 THR A 101 15.525 12.079 -43.119 1.00 54.51 O ATOM 766 CG2 THR A 101 13.701 13.568 -42.653 1.00 53.33 C ATOM 767 HG1 THR A 101 15.957 11.214 -42.907 1.00 0.00 H ATOM 768 H THR A 101 15.385 10.175 -41.139 1.00 0.00 H ATOM 769 N MET A 102 12.760 11.754 -39.603 1.00 48.01 N ATOM 770 CA MET A 102 11.644 12.050 -38.698 1.00 46.07 C ATOM 771 C MET A 102 12.127 12.294 -37.267 1.00 44.46 C ATOM 772 O MET A 102 11.556 13.110 -36.544 1.00 43.75 O ATOM 773 CB MET A 102 10.587 10.940 -38.729 1.00 45.08 C ATOM 774 CG MET A 102 9.884 10.792 -40.074 1.00 48.41 C ATOM 775 SD MET A 102 8.607 9.517 -40.158 1.00 53.51 S ATOM 776 CE MET A 102 9.473 8.015 -39.700 1.00 48.18 C ATOM 777 H MET A 102 12.818 10.815 -40.046 1.00 0.00 H ATOM 778 N ILE A 103 13.183 11.590 -36.869 1.00 42.67 N ATOM 779 CA ILE A 103 13.771 11.762 -35.541 1.00 41.50 C ATOM 780 C ILE A 103 14.450 13.125 -35.374 1.00 42.47 C ATOM 781 O ILE A 103 14.248 13.824 -34.360 1.00 42.18 O ATOM 782 CB ILE A 103 14.735 10.605 -35.224 1.00 41.02 C ATOM 783 CG1 ILE A 103 13.927 9.347 -34.877 1.00 40.82 C ATOM 784 CG2 ILE A 103 15.660 10.969 -34.082 1.00 41.23 C ATOM 785 CD1 ILE A 103 14.694 8.065 -34.928 1.00 39.89 C ATOM 786 H ILE A 103 13.603 10.897 -37.521 1.00 0.00 H ATOM 787 N TYR A 104 15.219 13.502 -36.393 1.00 44.04 N ATOM 788 CA TYR A 104 15.958 14.765 -36.443 1.00 46.17 C ATOM 789 C TYR A 104 15.135 16.035 -36.297 1.00 47.08 C ATOM 790 O TYR A 104 15.645 17.036 -35.802 1.00 50.06 O ATOM 791 CB TYR A 104 16.756 14.845 -37.737 1.00 48.47 C ATOM 792 CG TYR A 104 18.153 14.354 -37.580 1.00 48.88 C ATOM 793 CD1 TYR A 104 19.230 15.194 -37.803 1.00 52.42 C ATOM 794 CD2 TYR A 104 18.404 13.055 -37.163 1.00 49.29 C ATOM 795 CE1 TYR A 104 20.532 14.739 -37.643 1.00 54.04 C ATOM 796 CE2 TYR A 104 19.696 12.593 -37.002 1.00 53.87 C ATOM 797 CZ TYR A 104 20.756 13.438 -37.246 1.00 51.59 C ATOM 798 OH TYR A 104 22.038 12.973 -37.095 1.00 53.58 O ATOM 799 HH TYR A 104 22.186 12.211 -37.709 1.00 0.00 H ATOM 800 H TYR A 104 15.300 12.858 -37.206 1.00 0.00 H ATOM 801 N ARG A 105 13.882 16.002 -36.740 1.00 45.80 N ATOM 802 CA ARG A 105 12.998 17.155 -36.617 1.00 48.04 C ATOM 803 C ARG A 105 12.563 17.392 -35.167 1.00 48.17 C ATOM 804 O ARG A 105 11.997 18.442 -34.856 1.00 49.99 O ATOM 805 CB ARG A 105 11.776 16.994 -37.521 1.00 48.70 C ATOM 806 H ARG A 105 13.524 15.133 -37.185 1.00 0.00 H ATOM 807 N ASN A 106 12.849 16.419 -34.298 1.00 44.67 N ATOM 808 CA ASN A 106 12.483 16.466 -32.885 1.00 43.83 C ATOM 809 C ASN A 106 13.680 16.592 -31.940 1.00 43.16 C ATOM 810 O ASN A 106 13.573 16.293 -30.749 1.00 42.53 O ATOM 811 CB ASN A 106 11.672 15.220 -32.510 1.00 42.34 C ATOM 812 CG ASN A 106 10.272 15.248 -33.077 1.00 43.26 C ATOM 813 OD1 ASN A 106 9.420 15.997 -32.603 1.00 45.62 O ATOM 814 ND2 ASN A 106 10.026 14.435 -34.100 1.00 41.69 N ATOM 815 HD22 ASN A 106 10.779 13.819 -34.467 1.00 0.00 H ATOM 816 HD21 ASN A 106 9.081 14.415 -34.533 1.00 0.00 H ATOM 817 H ASN A 106 13.360 15.583 -34.646 1.00 0.00 H ATOM 818 N LEU A 107 14.811 17.033 -32.471 1.00 43.34 N ATOM 819 CA LEU A 107 16.008 17.188 -31.674 1.00 45.16 C ATOM 820 C LEU A 107 16.927 18.254 -32.259 1.00 48.44 C ATOM 821 O LEU A 107 16.719 18.712 -33.371 1.00 50.19 O ATOM 822 CB LEU A 107 16.753 15.852 -31.540 1.00 44.56 C ATOM 823 CG LEU A 107 17.137 15.055 -32.794 1.00 44.38 C ATOM 824 CD1 LEU A 107 18.321 15.664 -33.541 1.00 43.28 C ATOM 825 CD2 LEU A 107 17.445 13.635 -32.369 1.00 39.42 C ATOM 826 H LEU A 107 14.839 17.273 -33.483 1.00 0.00 H ATOM 827 N VAL A 108 17.934 18.641 -31.487 1.00 49.73 N ATOM 828 CA VAL A 108 18.998 19.529 -31.949 1.00 53.10 C ATOM 829 C VAL A 108 20.345 18.829 -31.774 1.00 52.63 C ATOM 830 O VAL A 108 20.644 18.327 -30.691 1.00 51.51 O ATOM 831 CB VAL A 108 19.003 20.886 -31.168 1.00 55.29 C ATOM 832 CG1 VAL A 108 20.190 21.733 -31.564 1.00 59.21 C ATOM 833 CG2 VAL A 108 17.729 21.650 -31.415 1.00 56.22 C ATOM 834 H VAL A 108 17.968 18.296 -30.507 1.00 0.00 H ATOM 835 N VAL A 109 21.141 18.794 -32.845 1.00 53.58 N ATOM 836 CA VAL A 109 22.487 18.212 -32.818 1.00 53.74 C ATOM 837 C VAL A 109 23.433 19.128 -32.049 1.00 56.63 C ATOM 838 O VAL A 109 23.525 20.323 -32.323 1.00 60.03 O ATOM 839 CB VAL A 109 23.023 17.888 -34.255 1.00 54.86 C ATOM 840 CG1 VAL A 109 24.430 17.315 -34.218 1.00 56.60 C ATOM 841 CG2 VAL A 109 22.099 16.915 -34.971 1.00 51.85 C ATOM 842 H VAL A 109 20.791 19.197 -33.738 1.00 0.00 H ATOM 843 N VAL A 110 24.115 18.547 -31.071 1.00 57.87 N ATOM 844 CA VAL A 110 25.053 19.252 -30.213 1.00 61.58 C ATOM 845 C VAL A 110 26.467 19.130 -30.782 1.00 64.86 C ATOM 846 O VAL A 110 26.979 18.016 -30.941 1.00 66.66 O ATOM 847 CB VAL A 110 25.007 18.672 -28.778 1.00 60.85 C ATOM 848 CG1 VAL A 110 26.063 19.312 -27.875 1.00 65.57 C ATOM 849 CG2 VAL A 110 23.622 18.846 -28.191 1.00 59.91 C ATOM 850 H VAL A 110 23.971 17.530 -30.909 1.00 0.00 H TER 851 VAL A 110 HETATM 852 O HOH 1 0.347 7.925 -26.481 1.00 2.00 O HETATM 853 O HOH 2 17.495 3.067 -45.986 1.00 10.91 O HETATM 854 O HOH 3 14.493 5.295 -46.093 1.00 22.24 O HETATM 855 O HOH 4 5.196 -5.801 -23.829 1.00 29.11 O HETATM 856 O HOH 5 28.042 3.033 -26.240 1.00 27.14 O HETATM 857 O HOH 6 20.931 1.672 -39.825 1.00 27.06 O HETATM 858 O HOH 7 9.988 17.027 -30.283 1.00 30.81 O HETATM 859 O HOH 8 12.246 9.140 -16.691 1.00 23.61 O HETATM 860 O HOH 9 20.840 19.958 -35.356 1.00 41.36 O HETATM 861 O HOH 10 3.880 -7.060 -41.501 1.00 36.00 O HETATM 862 O HOH 11 -1.339 10.360 -33.005 1.00 31.77 O HETATM 863 O HOH 12 -2.513 13.873 -30.373 1.00 34.20 O HETATM 864 O HOH 13 29.056 2.167 -28.482 1.00 31.95 O HETATM 865 C16 UNN A 14 15.908 1.938 -37.546 1.00 -0.04 C HETATM 866 C15 UNN A 14 16.912 2.897 -37.633 1.00 0.03 C HETATM 867 CL2 UNN A 14 16.559 4.453 -38.296 1.00 -0.07 CL HETATM 868 C14 UNN A 14 18.203 2.609 -37.189 1.00 -0.05 C HETATM 869 C13 UNN A 14 18.498 1.361 -36.649 1.00 -0.07 C HETATM 870 C12 UNN A 14 17.498 0.393 -36.561 1.00 -0.06 C HETATM 871 C6 UNN A 14 16.203 0.689 -37.007 1.00 -0.01 C HETATM 872 C2 UNN A 14 15.094 -0.353 -36.908 1.00 0.13 C HETATM 873 O1 UNN A 14 15.561 -1.605 -37.413 1.00 -0.33 O HETATM 874 C3 UNN A 14 14.447 -2.419 -37.750 1.00 0.16 C HETATM 875 C22 UNN A 14 15.004 -3.764 -38.226 1.00 0.04 C HETATM 876 C23 UNN A 14 15.410 -3.639 -39.689 1.00 0.04 C HETATM 877 O4 UNN A 14 16.634 -3.665 -39.947 1.00 -0.57 O HETATM 878 O3 UNN A 14 14.477 -3.474 -40.507 1.00 -0.57 O HETATM 879 H UNN A 14 14.232 -4.541 -38.122 1.00 0.05 H HETATM 880 H UNN A 14 15.882 -4.035 -37.621 1.00 0.05 H HETATM 881 C4 UNN A 14 13.601 -2.617 -36.502 1.00 0.21 C HETATM 882 O2 UNN A 14 12.858 -3.591 -36.470 1.00 -0.39 O HETATM 883 N1 UNN A 14 13.667 -1.702 -35.412 1.00 -0.25 N HETATM 884 C17 UNN A 14 12.856 -1.947 -34.194 1.00 0.07 C HETATM 885 C19 UNN A 14 11.380 -1.648 -34.467 1.00 -0.03 C HETATM 886 C21 UNN A 14 10.662 -1.172 -33.214 1.00 -0.06 C HETATM 887 H UNN A 14 9.607 -0.968 -33.451 1.00 0.02 H HETATM 888 H UNN A 14 11.139 -0.252 -32.845 1.00 0.02 H HETATM 889 H UNN A 14 10.720 -1.951 -32.440 1.00 0.02 H HETATM 890 H UNN A 14 10.892 -2.564 -34.831 1.00 0.03 H HETATM 891 H UNN A 14 11.311 -0.865 -35.236 1.00 0.03 H HETATM 892 C18 UNN A 14 12.997 -3.409 -33.747 1.00 0.09 C HETATM 893 S1 UNN A 14 14.687 -3.882 -33.229 1.00 -0.02 S HETATM 894 O5 UNN A 14 15.682 -3.622 -34.323 1.00 -0.17 O HETATM 895 O6 UNN A 14 15.018 -3.032 -32.035 1.00 -0.17 O HETATM 896 C20 UNN A 14 14.717 -5.668 -32.766 1.00 0.08 C HETATM 897 C25 UNN A 14 13.379 -6.075 -32.129 1.00 -0.04 C HETATM 898 H UNN A 14 13.411 -7.141 -31.858 1.00 0.03 H HETATM 899 H UNN A 14 12.564 -5.904 -32.847 1.00 0.03 H HETATM 900 H UNN A 14 13.205 -5.472 -31.226 1.00 0.03 H HETATM 901 C26 UNN A 14 14.980 -6.535 -34.001 1.00 -0.04 C HETATM 902 H UNN A 14 14.995 -7.595 -33.708 1.00 0.03 H HETATM 903 H UNN A 14 15.951 -6.262 -34.440 1.00 0.03 H HETATM 904 H UNN A 14 14.183 -6.370 -34.741 1.00 0.03 H HETATM 905 C24 UNN A 14 15.841 -5.892 -31.756 1.00 -0.04 C HETATM 906 H UNN A 14 15.871 -6.954 -31.470 1.00 0.03 H HETATM 907 H UNN A 14 15.659 -5.277 -30.862 1.00 0.03 H HETATM 908 H UNN A 14 16.802 -5.607 -32.208 1.00 0.03 H HETATM 909 H UNN A 14 12.701 -4.055 -34.586 1.00 0.05 H HETATM 910 H UNN A 14 12.318 -3.576 -32.898 1.00 0.05 H HETATM 911 H UNN A 14 13.214 -1.288 -33.389 1.00 0.06 H HETATM 912 C1 UNN A 14 14.570 -0.522 -35.475 1.00 0.12 C HETATM 913 C5 UNN A 14 13.868 0.801 -35.104 1.00 -0.01 C HETATM 914 C7 UNN A 14 12.816 1.307 -35.878 1.00 -0.06 C HETATM 915 C8 UNN A 14 12.199 2.514 -35.541 1.00 -0.05 C HETATM 916 C9 UNN A 14 12.652 3.215 -34.426 1.00 0.03 C HETATM 917 CL1 UNN A 14 11.919 4.718 -33.996 1.00 -0.08 CL HETATM 918 C10 UNN A 14 13.700 2.720 -33.652 1.00 -0.05 C HETATM 919 C11 UNN A 14 14.313 1.515 -33.998 1.00 -0.06 C HETATM 920 H UNN A 14 15.137 1.136 -33.404 1.00 0.06 H HETATM 921 H UNN A 14 14.039 3.271 -32.782 1.00 0.06 H HETATM 922 H UNN A 14 11.380 2.899 -36.138 1.00 0.06 H HETATM 923 H UNN A 14 12.477 0.756 -36.748 1.00 0.06 H HETATM 924 H UNN A 14 15.412 -0.689 -34.786 1.00 0.08 H HETATM 925 H UNN A 14 13.847 -1.950 -38.544 1.00 0.09 H HETATM 926 H UNN A 14 14.256 -0.016 -37.536 1.00 0.08 H HETATM 927 H UNN A 14 17.722 -0.585 -36.149 1.00 0.06 H HETATM 928 H UNN A 14 19.500 1.142 -36.298 1.00 0.06 H HETATM 929 H UNN A 14 18.980 3.361 -37.265 1.00 0.06 H HETATM 930 H UNN A 14 14.906 2.161 -37.894 1.00 0.06 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 492 493 502 503 504 CONECT 502 492 CONECT 503 492 CONECT 504 492 CONECT 865 866 871 930 CONECT 866 865 867 868 CONECT 867 866 CONECT 868 866 869 929 CONECT 869 868 870 928 CONECT 870 869 871 927 CONECT 871 865 870 872 CONECT 872 871 873 912 926 CONECT 873 872 874 CONECT 874 873 875 881 925 CONECT 875 874 876 879 880 CONECT 876 875 877 878 CONECT 877 876 CONECT 878 876 CONECT 879 875 CONECT 880 875 CONECT 881 874 882 883 CONECT 882 881 CONECT 883 881 884 912 CONECT 884 883 885 892 911 CONECT 885 884 886 890 891 CONECT 886 885 887 888 889 CONECT 887 886 CONECT 888 886 CONECT 889 886 CONECT 890 885 CONECT 891 885 CONECT 892 884 893 909 910 CONECT 893 892 894 895 896 CONECT 894 893 CONECT 895 893 CONECT 896 893 897 901 905 CONECT 897 896 898 899 900 CONECT 898 897 CONECT 899 897 CONECT 900 897 CONECT 901 896 902 903 904 CONECT 902 901 CONECT 903 901 CONECT 904 901 CONECT 905 896 906 907 908 CONECT 906 905 CONECT 907 905 CONECT 908 905 CONECT 909 892 CONECT 910 892 CONECT 911 884 CONECT 912 872 883 913 924 CONECT 913 912 914 919 CONECT 914 913 915 923 CONECT 915 914 916 922 CONECT 916 915 917 918 CONECT 917 916 CONECT 918 916 919 921 CONECT 919 913 918 920 CONECT 920 919 CONECT 921 918 CONECT 922 915 CONECT 923 914 CONECT 924 912 CONECT 925 874 CONECT 926 872 CONECT 927 870 CONECT 928 869 CONECT 929 868 CONECT 930 865 MASTER 0 0 0 0 0 0 0 0 928 2 74 7 END
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4jwr
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RCSB PDB
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4mdq
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4ogv
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase MDM2
Ligand Name
2U7
EC.Number
E.C.6.3.2
Resolution
2.2(Å)
Affinity (Kd/Ki/IC50)
IC50=9.0nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Med.Chem. Vol. 57: pp. 2963-2988
Ligand Properties
Formula
C
2
6
H
3
1
Cl
2
NO
6
S
Molecular Weight
556.498
Exact Mass
555.125
No. of atoms
67
No. of bonds
69
Polar Surface Area
109.36
LOGP Value
5.99 (
Computed with XLOGP3
)
6.49 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 3
Canonical SMILES
CC[C@H](N1C(=O)[C@H](CC(=O)O)O[C@@H]([C@H]1c1ccc(cc1)Cl)c1cccc(c1)Cl)CS(=O)(=O)C(C)(C)C
InChI String
InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21-,23+,24+/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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