Browse entries in the PDBbind-CN Database
HEADER 4LWV_COMPLEX COMPND 4LWV_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 85 GLU LYS LEU VAL GLN PRO THR PRO LEU LEU LEU SER LEU SEQRES 2 A 85 LEU LYS SER ALA GLY ALA GLN LYS GLU THR PHE THR MET SEQRES 3 A 85 LYS GLU VAL LEU TYR HIS LEU GLY GLN TYR ILE MET ALA SEQRES 4 A 85 LYS GLN LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL HIS SEQRES 5 A 85 CYS SER ASN ASP PRO LEU GLY GLU LEU PHE GLY VAL GLN SEQRES 6 A 85 GLU PHE SER VAL LYS GLU HIS ARG ARG ILE TYR ALA MET SEQRES 7 A 85 ILE SER ARG ASN LEU VAL SER HET UNN A 107 71 ATOM 1 N GLU A 21 -8.208 -45.303 -6.970 1.00 47.87 N ATOM 2 CA GLU A 21 -8.767 -46.560 -6.394 1.00 49.03 C ATOM 3 C GLU A 21 -7.960 -47.771 -6.844 1.00 47.44 C ATOM 4 O GLU A 21 -7.613 -48.631 -6.033 1.00 46.03 O ATOM 5 CB GLU A 21 -10.229 -46.733 -6.821 1.00 52.52 C ATOM 6 CG GLU A 21 -10.707 -48.184 -6.864 1.00 57.24 C ATOM 7 CD GLU A 21 -10.680 -48.862 -5.503 1.00 60.50 C ATOM 8 OE1 GLU A 21 -10.410 -48.174 -4.489 1.00 61.67 O ATOM 9 OE2 GLU A 21 -10.927 -50.088 -5.450 1.00 61.70 O ATOM 10 HN3 GLU A 21 -8.236 -45.357 -8.008 1.00 0.00 H ATOM 11 HN2 GLU A 21 -7.224 -45.186 -6.654 1.00 0.00 H ATOM 12 HN1 GLU A 21 -8.776 -44.493 -6.648 1.00 0.00 H ATOM 13 N LYS A 22 -7.673 -47.837 -8.140 1.00 45.41 N ATOM 14 CA LYS A 22 -6.837 -48.901 -8.676 1.00 44.27 C ATOM 15 C LYS A 22 -5.416 -48.669 -8.185 1.00 41.82 C ATOM 16 O LYS A 22 -4.999 -47.527 -7.991 1.00 41.61 O ATOM 17 CB LYS A 22 -6.854 -48.878 -10.207 1.00 47.67 C ATOM 18 CG LYS A 22 -8.246 -48.783 -10.824 1.00 51.96 C ATOM 19 CD LYS A 22 -8.623 -50.053 -11.590 1.00 54.34 C ATOM 20 CE LYS A 22 -10.142 -50.250 -11.616 1.00 54.82 C ATOM 21 NZ LYS A 22 -10.544 -51.432 -12.432 1.00 56.09 N ATOM 22 HZ1 LYS A 22 -10.218 -51.303 -13.411 1.00 0.00 H ATOM 23 HZ2 LYS A 22 -10.114 -52.290 -12.032 1.00 0.00 H ATOM 24 HZ3 LYS A 22 -11.580 -51.524 -12.420 1.00 0.00 H ATOM 25 H LYS A 22 -8.053 -47.114 -8.784 1.00 0.00 H ATOM 26 N LEU A 23 -4.671 -49.747 -7.979 1.00 37.41 N ATOM 27 CA LEU A 23 -3.260 -49.612 -7.648 1.00 34.28 C ATOM 28 C LEU A 23 -2.384 -49.894 -8.861 1.00 32.23 C ATOM 29 O LEU A 23 -2.602 -50.858 -9.593 1.00 30.78 O ATOM 30 CB LEU A 23 -2.887 -50.566 -6.521 1.00 32.77 C ATOM 31 CG LEU A 23 -3.551 -50.248 -5.190 1.00 31.76 C ATOM 32 CD1 LEU A 23 -3.133 -51.294 -4.188 1.00 31.23 C ATOM 33 CD2 LEU A 23 -3.160 -48.849 -4.720 1.00 30.74 C ATOM 34 H LEU A 23 -5.097 -50.693 -8.054 1.00 0.00 H ATOM 35 N VAL A 24 -1.383 -49.051 -9.064 1.00 29.53 N ATOM 36 CA VAL A 24 -0.504 -49.209 -10.203 1.00 27.87 C ATOM 37 C VAL A 24 0.902 -49.519 -9.730 1.00 27.89 C ATOM 38 O VAL A 24 1.349 -48.993 -8.719 1.00 29.59 O ATOM 39 CB VAL A 24 -0.498 -47.935 -11.065 1.00 26.46 C ATOM 40 CG1 VAL A 24 -1.905 -47.645 -11.549 1.00 25.71 C ATOM 41 CG2 VAL A 24 0.019 -46.764 -10.264 1.00 25.14 C ATOM 42 H VAL A 24 -1.227 -48.267 -8.398 1.00 0.00 H ATOM 43 N GLN A 25 1.593 -50.386 -10.456 1.00 27.84 N ATOM 44 CA GLN A 25 2.974 -50.696 -10.139 1.00 26.45 C ATOM 45 C GLN A 25 3.917 -49.980 -11.099 1.00 26.51 C ATOM 46 O GLN A 25 3.956 -50.291 -12.292 1.00 26.54 O ATOM 47 CB GLN A 25 3.204 -52.196 -10.238 1.00 26.80 C ATOM 48 CG GLN A 25 4.591 -52.621 -9.801 1.00 28.16 C ATOM 49 CD GLN A 25 4.996 -53.948 -10.395 1.00 29.22 C ATOM 50 OE1 GLN A 25 4.161 -54.842 -10.583 1.00 30.27 O ATOM 51 NE2 GLN A 25 6.280 -54.088 -10.706 1.00 28.30 N ATOM 52 HE22 GLN A 25 6.946 -53.309 -10.530 1.00 0.00 H ATOM 53 HE21 GLN A 25 6.619 -54.977 -11.126 1.00 0.00 H ATOM 54 H GLN A 25 1.137 -50.852 -11.267 1.00 0.00 H ATOM 55 N PRO A 26 4.689 -49.008 -10.586 1.00 26.04 N ATOM 56 CA PRO A 26 5.711 -48.241 -11.315 1.00 25.50 C ATOM 57 C PRO A 26 6.904 -49.085 -11.769 1.00 25.10 C ATOM 58 O PRO A 26 7.275 -50.058 -11.112 1.00 28.45 O ATOM 59 CB PRO A 26 6.134 -47.164 -10.314 1.00 25.56 C ATOM 60 CG PRO A 26 4.982 -47.041 -9.385 1.00 25.69 C ATOM 61 CD PRO A 26 4.439 -48.437 -9.254 1.00 26.46 C ATOM 62 N THR A 27 7.501 -48.718 -12.896 1.00 22.20 N ATOM 63 CA THR A 27 8.741 -49.346 -13.339 1.00 19.75 C ATOM 64 C THR A 27 9.884 -48.861 -12.450 1.00 16.95 C ATOM 65 O THR A 27 9.763 -47.817 -11.815 1.00 16.48 O ATOM 66 CB THR A 27 9.063 -48.943 -14.769 1.00 20.36 C ATOM 67 OG1 THR A 27 9.081 -47.511 -14.861 1.00 21.03 O ATOM 68 CG2 THR A 27 8.039 -49.492 -15.704 1.00 20.28 C ATOM 69 HG1 THR A 27 8.194 -47.154 -14.606 1.00 0.00 H ATOM 70 H THR A 27 7.076 -47.967 -13.476 1.00 0.00 H ATOM 71 N PRO A 28 11.013 -49.601 -12.412 1.00 14.35 N ATOM 72 CA PRO A 28 12.137 -49.295 -11.523 1.00 14.63 C ATOM 73 C PRO A 28 12.571 -47.831 -11.544 1.00 16.59 C ATOM 74 O PRO A 28 12.802 -47.225 -10.500 1.00 19.04 O ATOM 75 CB PRO A 28 13.237 -50.235 -12.008 1.00 11.81 C ATOM 76 CG PRO A 28 12.508 -51.407 -12.547 1.00 9.16 C ATOM 77 CD PRO A 28 11.282 -50.816 -13.205 1.00 14.38 C ATOM 78 N LEU A 29 12.663 -47.249 -12.728 1.00 18.47 N ATOM 79 CA LEU A 29 13.029 -45.848 -12.816 1.00 17.46 C ATOM 80 C LEU A 29 12.005 -44.953 -12.113 1.00 17.62 C ATOM 81 O LEU A 29 12.357 -44.158 -11.240 1.00 17.78 O ATOM 82 CB LEU A 29 13.174 -45.435 -14.285 1.00 15.84 C ATOM 83 CG LEU A 29 13.592 -43.973 -14.455 1.00 17.31 C ATOM 84 CD1 LEU A 29 14.890 -43.691 -13.667 1.00 15.41 C ATOM 85 CD2 LEU A 29 13.764 -43.679 -15.931 1.00 17.65 C ATOM 86 H LEU A 29 12.474 -47.794 -13.593 1.00 0.00 H ATOM 87 N LEU A 30 10.738 -45.060 -12.490 1.00 18.49 N ATOM 88 CA LEU A 30 9.748 -44.176 -11.890 1.00 19.69 C ATOM 89 C LEU A 30 9.732 -44.448 -10.403 1.00 20.21 C ATOM 90 O LEU A 30 9.514 -43.548 -9.587 1.00 21.03 O ATOM 91 CB LEU A 30 8.356 -44.422 -12.471 1.00 20.59 C ATOM 92 CG LEU A 30 7.213 -43.680 -11.766 1.00 20.36 C ATOM 93 CD1 LEU A 30 7.626 -42.243 -11.522 1.00 21.21 C ATOM 94 CD2 LEU A 30 5.940 -43.744 -12.603 1.00 19.17 C ATOM 95 H LEU A 30 10.456 -45.763 -13.202 1.00 0.00 H ATOM 96 N LEU A 31 9.978 -45.698 -10.047 1.00 18.85 N ATOM 97 CA LEU A 31 10.035 -46.047 -8.652 1.00 19.22 C ATOM 98 C LEU A 31 11.190 -45.316 -7.962 1.00 19.63 C ATOM 99 O LEU A 31 10.973 -44.614 -6.984 1.00 22.38 O ATOM 100 CB LEU A 31 10.175 -47.556 -8.498 1.00 20.17 C ATOM 101 CG LEU A 31 9.786 -48.075 -7.111 1.00 22.37 C ATOM 102 CD1 LEU A 31 8.369 -47.657 -6.755 1.00 21.00 C ATOM 103 CD2 LEU A 31 9.912 -49.582 -7.101 1.00 22.23 C ATOM 104 H LEU A 31 10.130 -46.427 -10.773 1.00 0.00 H ATOM 105 N SER A 32 12.411 -45.444 -8.462 1.00 17.64 N ATOM 106 CA SER A 32 13.534 -44.833 -7.764 1.00 16.67 C ATOM 107 C SER A 32 13.312 -43.344 -7.536 1.00 16.24 C ATOM 108 O SER A 32 13.813 -42.776 -6.574 1.00 15.30 O ATOM 109 CB SER A 32 14.824 -45.042 -8.543 1.00 16.21 C ATOM 110 OG SER A 32 14.774 -44.336 -9.760 1.00 20.29 O ATOM 111 HG SER A 32 14.011 -44.664 -10.299 1.00 0.00 H ATOM 112 H SER A 32 12.565 -45.975 -9.343 1.00 0.00 H ATOM 113 N LEU A 33 12.552 -42.713 -8.418 1.00 18.52 N ATOM 114 CA LEU A 33 12.295 -41.274 -8.308 1.00 21.36 C ATOM 115 C LEU A 33 11.254 -40.949 -7.250 1.00 22.52 C ATOM 116 O LEU A 33 11.392 -39.976 -6.505 1.00 23.43 O ATOM 117 CB LEU A 33 11.810 -40.702 -9.638 1.00 22.60 C ATOM 118 CG LEU A 33 12.765 -40.790 -10.828 1.00 27.64 C ATOM 119 CD1 LEU A 33 12.289 -39.842 -11.942 1.00 24.74 C ATOM 120 CD2 LEU A 33 14.177 -40.413 -10.370 1.00 27.64 C ATOM 121 H LEU A 33 12.130 -43.248 -9.203 1.00 0.00 H ATOM 122 N LEU A 34 10.201 -41.761 -7.203 1.00 23.06 N ATOM 123 CA LEU A 34 9.123 -41.578 -6.243 1.00 20.97 C ATOM 124 C LEU A 34 9.651 -41.757 -4.823 1.00 22.17 C ATOM 125 O LEU A 34 9.443 -40.900 -3.961 1.00 21.92 O ATOM 126 CB LEU A 34 8.021 -42.594 -6.511 1.00 18.86 C ATOM 127 CG LEU A 34 7.214 -42.397 -7.783 1.00 16.62 C ATOM 128 CD1 LEU A 34 5.999 -43.315 -7.722 1.00 14.80 C ATOM 129 CD2 LEU A 34 6.787 -40.938 -7.911 1.00 15.06 C ATOM 130 H LEU A 34 10.147 -42.553 -7.875 1.00 0.00 H ATOM 131 N LYS A 35 10.340 -42.869 -4.585 1.00 22.42 N ATOM 132 CA LYS A 35 10.995 -43.075 -3.307 1.00 24.49 C ATOM 133 C LYS A 35 11.863 -41.871 -2.999 1.00 25.60 C ATOM 134 O LYS A 35 11.711 -41.238 -1.950 1.00 28.31 O ATOM 135 CB LYS A 35 11.853 -44.340 -3.330 1.00 24.14 C ATOM 136 CG LYS A 35 11.079 -45.626 -3.055 1.00 27.59 C ATOM 137 CD LYS A 35 12.040 -46.760 -2.737 1.00 31.76 C ATOM 138 CE LYS A 35 11.422 -48.141 -2.998 1.00 35.72 C ATOM 139 NZ LYS A 35 10.576 -48.622 -1.867 1.00 38.37 N ATOM 140 HZ1 LYS A 35 11.156 -48.692 -1.007 1.00 0.00 H ATOM 141 HZ2 LYS A 35 9.798 -47.951 -1.708 1.00 0.00 H ATOM 142 HZ3 LYS A 35 10.187 -49.558 -2.100 1.00 0.00 H ATOM 143 H LYS A 35 10.410 -43.599 -5.323 1.00 0.00 H ATOM 144 N SER A 36 12.756 -41.534 -3.921 1.00 24.70 N ATOM 145 CA SER A 36 13.677 -40.434 -3.687 1.00 24.78 C ATOM 146 C SER A 36 12.909 -39.205 -3.248 1.00 25.81 C ATOM 147 O SER A 36 13.468 -38.291 -2.657 1.00 26.71 O ATOM 148 CB SER A 36 14.457 -40.101 -4.952 1.00 24.40 C ATOM 149 OG SER A 36 14.013 -38.871 -5.484 1.00 24.17 O ATOM 150 HG SER A 36 13.050 -38.936 -5.703 1.00 0.00 H ATOM 151 H SER A 36 12.797 -42.060 -4.817 1.00 0.00 H ATOM 152 N ALA A 37 11.618 -39.175 -3.539 1.00 26.98 N ATOM 153 CA ALA A 37 10.838 -37.988 -3.247 1.00 27.73 C ATOM 154 C ALA A 37 10.062 -38.169 -1.963 1.00 28.82 C ATOM 155 O ALA A 37 9.411 -37.236 -1.493 1.00 30.08 O ATOM 156 CB ALA A 37 9.886 -37.686 -4.398 1.00 28.30 C ATOM 157 H ALA A 37 11.164 -40.002 -3.977 1.00 0.00 H ATOM 158 N GLY A 38 10.122 -39.369 -1.395 1.00 29.26 N ATOM 159 CA GLY A 38 9.460 -39.600 -0.123 1.00 29.69 C ATOM 160 C GLY A 38 8.619 -40.860 -0.058 1.00 30.42 C ATOM 161 O GLY A 38 8.302 -41.336 1.030 1.00 31.36 O ATOM 162 H GLY A 38 10.642 -40.141 -1.860 1.00 0.00 H ATOM 163 N ALA A 39 8.257 -41.408 -1.214 1.00 29.68 N ATOM 164 CA ALA A 39 7.403 -42.585 -1.248 1.00 28.05 C ATOM 165 C ALA A 39 8.056 -43.705 -0.462 1.00 28.62 C ATOM 166 O ALA A 39 9.280 -43.799 -0.408 1.00 27.57 O ATOM 167 CB ALA A 39 7.169 -43.025 -2.677 1.00 26.85 C ATOM 168 H ALA A 39 8.589 -40.989 -2.106 1.00 0.00 H ATOM 169 N GLN A 40 7.225 -44.551 0.142 1.00 29.68 N ATOM 170 CA GLN A 40 7.695 -45.655 0.963 1.00 29.74 C ATOM 171 C GLN A 40 6.966 -46.961 0.671 1.00 28.48 C ATOM 172 O GLN A 40 6.862 -47.825 1.535 1.00 28.83 O ATOM 173 CB GLN A 40 7.522 -45.312 2.435 1.00 33.95 C ATOM 174 CG GLN A 40 8.339 -44.122 2.899 1.00 37.47 C ATOM 175 CD GLN A 40 8.738 -44.260 4.351 1.00 41.11 C ATOM 176 OE1 GLN A 40 8.382 -43.425 5.189 1.00 42.64 O ATOM 177 NE2 GLN A 40 9.474 -45.329 4.664 1.00 41.21 N ATOM 178 HE22 GLN A 40 9.750 -46.005 3.924 1.00 0.00 H ATOM 179 HE21 GLN A 40 9.771 -45.485 5.648 1.00 0.00 H ATOM 180 H GLN A 40 6.201 -44.417 0.022 1.00 0.00 H ATOM 181 N LYS A 41 6.453 -47.100 -0.542 1.00 27.18 N ATOM 182 CA LYS A 41 5.858 -48.355 -0.980 1.00 26.68 C ATOM 183 C LYS A 41 6.142 -48.528 -2.466 1.00 26.93 C ATOM 184 O LYS A 41 6.604 -47.597 -3.116 1.00 26.38 O ATOM 185 CB LYS A 41 4.352 -48.332 -0.724 1.00 24.80 C ATOM 186 CG LYS A 41 3.796 -46.941 -0.653 1.00 23.38 C ATOM 187 CD LYS A 41 2.301 -46.956 -0.511 1.00 25.38 C ATOM 188 CE LYS A 41 1.767 -45.540 -0.619 1.00 27.60 C ATOM 189 NZ LYS A 41 0.333 -45.516 -0.995 1.00 27.81 N ATOM 190 HZ1 LYS A 41 0.210 -45.982 -1.917 1.00 0.00 H ATOM 191 HZ2 LYS A 41 -0.222 -46.019 -0.274 1.00 0.00 H ATOM 192 HZ3 LYS A 41 0.009 -44.530 -1.058 1.00 0.00 H ATOM 193 H LYS A 41 6.476 -46.293 -1.198 1.00 0.00 H ATOM 194 N GLU A 42 5.866 -49.707 -3.011 1.00 26.61 N ATOM 195 CA GLU A 42 6.165 -49.941 -4.413 1.00 27.18 C ATOM 196 C GLU A 42 4.928 -50.120 -5.292 1.00 27.72 C ATOM 197 O GLU A 42 5.014 -50.664 -6.396 1.00 28.83 O ATOM 198 CB GLU A 42 7.101 -51.139 -4.534 1.00 27.48 C ATOM 199 CG GLU A 42 8.391 -50.938 -3.749 1.00 30.75 C ATOM 200 CD GLU A 42 9.327 -52.130 -3.819 1.00 33.20 C ATOM 201 OE1 GLU A 42 8.952 -53.155 -4.435 1.00 35.93 O ATOM 202 OE2 GLU A 42 10.442 -52.040 -3.257 1.00 32.50 O ATOM 203 H GLU A 42 5.437 -50.460 -2.436 1.00 0.00 H ATOM 204 N THR A 43 3.779 -49.665 -4.798 1.00 26.34 N ATOM 205 CA THR A 43 2.575 -49.562 -5.616 1.00 25.32 C ATOM 206 C THR A 43 1.729 -48.410 -5.093 1.00 25.47 C ATOM 207 O THR A 43 1.740 -48.112 -3.901 1.00 26.54 O ATOM 208 CB THR A 43 1.713 -50.832 -5.558 1.00 26.14 C ATOM 209 OG1 THR A 43 0.964 -50.840 -4.338 1.00 26.35 O ATOM 210 CG2 THR A 43 2.583 -52.086 -5.643 1.00 22.90 C ATOM 211 HG1 THR A 43 0.381 -50.041 -4.305 1.00 0.00 H ATOM 212 H THR A 43 3.738 -49.374 -3.800 1.00 0.00 H ATOM 213 N PHE A 44 0.998 -47.757 -5.989 1.00 24.42 N ATOM 214 CA PHE A 44 0.400 -46.466 -5.678 1.00 23.26 C ATOM 215 C PHE A 44 -0.946 -46.314 -6.362 1.00 23.35 C ATOM 216 O PHE A 44 -1.313 -47.102 -7.232 1.00 24.67 O ATOM 217 CB PHE A 44 1.323 -45.341 -6.139 1.00 23.11 C ATOM 218 CG PHE A 44 2.724 -45.467 -5.631 1.00 22.76 C ATOM 219 CD1 PHE A 44 3.575 -46.434 -6.136 1.00 22.40 C ATOM 220 CD2 PHE A 44 3.187 -44.627 -4.638 1.00 22.82 C ATOM 221 CE1 PHE A 44 4.858 -46.563 -5.653 1.00 22.77 C ATOM 222 CE2 PHE A 44 4.470 -44.747 -4.153 1.00 22.44 C ATOM 223 CZ PHE A 44 5.306 -45.718 -4.662 1.00 23.74 C ATOM 224 H PHE A 44 0.850 -48.175 -6.930 1.00 0.00 H ATOM 225 N THR A 45 -1.688 -45.298 -5.962 1.00 21.11 N ATOM 226 CA THR A 45 -2.838 -44.903 -6.742 1.00 20.45 C ATOM 227 C THR A 45 -2.364 -43.758 -7.593 1.00 22.69 C ATOM 228 O THR A 45 -1.484 -43.000 -7.177 1.00 25.12 O ATOM 229 CB THR A 45 -4.004 -44.424 -5.853 1.00 18.53 C ATOM 230 OG1 THR A 45 -3.582 -43.302 -5.066 1.00 14.85 O ATOM 231 CG2 THR A 45 -4.479 -45.553 -4.955 1.00 12.28 C ATOM 232 HG1 THR A 45 -2.820 -43.570 -4.493 1.00 0.00 H ATOM 233 H THR A 45 -1.446 -44.785 -5.090 1.00 0.00 H ATOM 234 N MET A 46 -2.941 -43.621 -8.780 1.00 23.27 N ATOM 235 CA MET A 46 -2.477 -42.604 -9.707 1.00 23.24 C ATOM 236 C MET A 46 -2.304 -41.278 -8.971 1.00 22.76 C ATOM 237 O MET A 46 -1.321 -40.567 -9.176 1.00 24.69 O ATOM 238 CB MET A 46 -3.457 -42.467 -10.872 1.00 21.87 C ATOM 239 CG MET A 46 -2.976 -41.546 -11.977 1.00 23.21 C ATOM 240 SD MET A 46 -1.396 -42.069 -12.687 1.00 27.56 S ATOM 241 CE MET A 46 -1.748 -43.780 -13.044 1.00 25.87 C ATOM 242 H MET A 46 -3.729 -44.245 -9.048 1.00 0.00 H ATOM 243 N LYS A 47 -3.233 -40.963 -8.079 1.00 23.85 N ATOM 244 CA LYS A 47 -3.165 -39.694 -7.360 1.00 25.00 C ATOM 245 C LYS A 47 -1.874 -39.587 -6.536 1.00 24.14 C ATOM 246 O LYS A 47 -1.298 -38.505 -6.421 1.00 22.89 O ATOM 247 CB LYS A 47 -4.396 -39.524 -6.454 1.00 25.55 C ATOM 248 CG LYS A 47 -4.545 -38.123 -5.839 1.00 29.40 C ATOM 249 CD LYS A 47 -5.976 -37.859 -5.329 1.00 32.06 C ATOM 250 CE LYS A 47 -6.001 -36.969 -4.070 1.00 33.99 C ATOM 251 NZ LYS A 47 -5.769 -35.501 -4.325 1.00 33.88 N ATOM 252 HZ1 LYS A 47 -4.836 -35.370 -4.766 1.00 0.00 H ATOM 253 HZ2 LYS A 47 -6.508 -35.140 -4.961 1.00 0.00 H ATOM 254 HZ3 LYS A 47 -5.804 -34.984 -3.423 1.00 0.00 H ATOM 255 H LYS A 47 -4.014 -41.623 -7.890 1.00 0.00 H ATOM 256 N GLU A 48 -1.418 -40.710 -5.984 1.00 22.81 N ATOM 257 CA GLU A 48 -0.178 -40.734 -5.216 1.00 24.26 C ATOM 258 C GLU A 48 1.053 -40.550 -6.105 1.00 24.24 C ATOM 259 O GLU A 48 1.976 -39.814 -5.759 1.00 23.23 O ATOM 260 CB GLU A 48 -0.055 -42.050 -4.437 1.00 25.93 C ATOM 261 CG GLU A 48 -0.953 -42.121 -3.210 1.00 28.51 C ATOM 262 CD GLU A 48 -0.995 -43.498 -2.563 1.00 30.58 C ATOM 263 OE1 GLU A 48 -1.156 -44.512 -3.278 1.00 30.93 O ATOM 264 OE2 GLU A 48 -0.872 -43.560 -1.324 1.00 32.85 O ATOM 265 H GLU A 48 -1.959 -41.590 -6.103 1.00 0.00 H ATOM 266 N VAL A 49 1.070 -41.218 -7.250 1.00 23.33 N ATOM 267 CA VAL A 49 2.163 -41.028 -8.181 1.00 22.68 C ATOM 268 C VAL A 49 2.279 -39.549 -8.502 1.00 24.71 C ATOM 269 O VAL A 49 3.350 -38.955 -8.350 1.00 26.79 O ATOM 270 CB VAL A 49 1.938 -41.800 -9.486 1.00 21.52 C ATOM 271 CG1 VAL A 49 3.037 -41.466 -10.463 1.00 19.25 C ATOM 272 CG2 VAL A 49 1.901 -43.304 -9.214 1.00 19.95 C ATOM 273 H VAL A 49 0.299 -41.878 -7.479 1.00 0.00 H ATOM 274 N LEU A 50 1.171 -38.944 -8.927 1.00 25.51 N ATOM 275 CA LEU A 50 1.179 -37.526 -9.280 1.00 25.18 C ATOM 276 C LEU A 50 1.606 -36.677 -8.105 1.00 24.23 C ATOM 277 O LEU A 50 2.305 -35.685 -8.265 1.00 24.98 O ATOM 278 CB LEU A 50 -0.200 -37.083 -9.751 1.00 26.03 C ATOM 279 CG LEU A 50 -0.499 -37.480 -11.197 1.00 28.32 C ATOM 280 CD1 LEU A 50 -1.980 -37.331 -11.478 1.00 28.75 C ATOM 281 CD2 LEU A 50 0.318 -36.605 -12.141 1.00 28.10 C ATOM 282 H LEU A 50 0.288 -39.488 -9.009 1.00 0.00 H ATOM 283 N TYR A 51 1.189 -37.069 -6.913 1.00 24.40 N ATOM 284 CA TYR A 51 1.537 -36.301 -5.733 1.00 23.36 C ATOM 285 C TYR A 51 3.053 -36.284 -5.543 1.00 23.43 C ATOM 286 O TYR A 51 3.653 -35.227 -5.377 1.00 21.89 O ATOM 287 CB TYR A 51 0.875 -36.898 -4.491 1.00 21.60 C ATOM 288 CG TYR A 51 1.386 -36.253 -3.244 1.00 20.06 C ATOM 289 CD1 TYR A 51 1.135 -34.917 -2.994 1.00 19.20 C ATOM 290 CD2 TYR A 51 2.210 -36.944 -2.369 1.00 21.02 C ATOM 291 CE1 TYR A 51 1.696 -34.278 -1.917 1.00 20.15 C ATOM 292 CE2 TYR A 51 2.779 -36.310 -1.284 1.00 20.91 C ATOM 293 CZ TYR A 51 2.520 -34.976 -1.071 1.00 20.98 C ATOM 294 OH TYR A 51 3.119 -34.319 -0.029 1.00 26.12 O ATOM 295 HH TYR A 51 2.824 -33.374 -0.023 1.00 0.00 H ATOM 296 H TYR A 51 0.611 -37.929 -6.822 1.00 0.00 H ATOM 297 N HIS A 52 3.660 -37.465 -5.573 1.00 23.55 N ATOM 298 CA HIS A 52 5.084 -37.599 -5.340 1.00 24.57 C ATOM 299 C HIS A 52 5.896 -37.000 -6.473 1.00 26.14 C ATOM 300 O HIS A 52 6.877 -36.298 -6.228 1.00 27.19 O ATOM 301 CB HIS A 52 5.454 -39.070 -5.161 1.00 26.82 C ATOM 302 CG HIS A 52 4.962 -39.665 -3.878 1.00 29.91 C ATOM 303 ND1 HIS A 52 5.254 -39.123 -2.643 1.00 30.42 N ATOM 304 CD2 HIS A 52 4.192 -40.756 -3.637 1.00 29.63 C ATOM 305 CE1 HIS A 52 4.686 -39.852 -1.699 1.00 29.35 C ATOM 306 NE2 HIS A 52 4.035 -40.848 -2.276 1.00 29.66 N ATOM 307 H HIS A 52 3.098 -38.317 -5.769 1.00 0.00 H ATOM 308 N LEU A 53 5.503 -37.259 -7.717 1.00 26.14 N ATOM 309 CA LEU A 53 6.177 -36.600 -8.827 1.00 24.81 C ATOM 310 C LEU A 53 6.120 -35.090 -8.653 1.00 25.26 C ATOM 311 O LEU A 53 7.110 -34.400 -8.874 1.00 26.94 O ATOM 312 CB LEU A 53 5.555 -37.000 -10.157 1.00 25.11 C ATOM 313 CG LEU A 53 6.320 -38.144 -10.831 1.00 26.56 C ATOM 314 CD1 LEU A 53 5.647 -38.555 -12.131 1.00 27.43 C ATOM 315 CD2 LEU A 53 7.739 -37.697 -11.091 1.00 25.33 C ATOM 316 H LEU A 53 4.724 -37.924 -7.895 1.00 0.00 H ATOM 317 N GLY A 54 4.974 -34.571 -8.235 1.00 24.49 N ATOM 318 CA GLY A 54 4.911 -33.162 -7.906 1.00 25.23 C ATOM 319 C GLY A 54 6.015 -32.736 -6.947 1.00 27.89 C ATOM 320 O GLY A 54 6.686 -31.735 -7.182 1.00 27.93 O ATOM 321 H GLY A 54 4.129 -35.170 -8.144 1.00 0.00 H ATOM 322 N GLN A 55 6.211 -33.491 -5.867 1.00 29.26 N ATOM 323 CA GLN A 55 7.190 -33.124 -4.845 1.00 30.11 C ATOM 324 C GLN A 55 8.602 -33.209 -5.422 1.00 31.44 C ATOM 325 O GLN A 55 9.448 -32.346 -5.165 1.00 31.45 O ATOM 326 CB GLN A 55 7.085 -34.058 -3.634 1.00 29.38 C ATOM 327 CG GLN A 55 5.747 -34.029 -2.912 1.00 33.31 C ATOM 328 CD GLN A 55 5.432 -32.676 -2.293 1.00 35.16 C ATOM 329 OE1 GLN A 55 6.205 -32.150 -1.486 1.00 36.32 O ATOM 330 NE2 GLN A 55 4.291 -32.105 -2.669 1.00 35.09 N ATOM 331 HE22 GLN A 55 3.670 -32.584 -3.352 1.00 0.00 H ATOM 332 HE21 GLN A 55 4.020 -31.179 -2.280 1.00 0.00 H ATOM 333 H GLN A 55 5.655 -34.362 -5.748 1.00 0.00 H ATOM 334 N TYR A 56 8.856 -34.258 -6.197 1.00 30.70 N ATOM 335 CA TYR A 56 10.141 -34.413 -6.845 1.00 31.00 C ATOM 336 C TYR A 56 10.426 -33.163 -7.658 1.00 31.44 C ATOM 337 O TYR A 56 11.481 -32.551 -7.526 1.00 32.41 O ATOM 338 CB TYR A 56 10.116 -35.629 -7.760 1.00 32.96 C ATOM 339 CG TYR A 56 11.407 -35.875 -8.503 1.00 35.08 C ATOM 340 CD1 TYR A 56 12.382 -36.723 -7.985 1.00 36.36 C ATOM 341 CD2 TYR A 56 11.632 -35.305 -9.744 1.00 37.62 C ATOM 342 CE1 TYR A 56 13.541 -36.998 -8.688 1.00 36.42 C ATOM 343 CE2 TYR A 56 12.793 -35.575 -10.456 1.00 38.07 C ATOM 344 CZ TYR A 56 13.739 -36.422 -9.921 1.00 37.22 C ATOM 345 OH TYR A 56 14.887 -36.684 -10.627 1.00 38.45 O ATOM 346 HH TYR A 56 15.377 -35.838 -10.784 1.00 0.00 H ATOM 347 H TYR A 56 8.120 -34.979 -6.340 1.00 0.00 H ATOM 348 N ILE A 57 9.468 -32.774 -8.491 1.00 30.77 N ATOM 349 CA ILE A 57 9.637 -31.602 -9.338 1.00 28.82 C ATOM 350 C ILE A 57 9.893 -30.333 -8.541 1.00 29.45 C ATOM 351 O ILE A 57 10.744 -29.537 -8.921 1.00 32.15 O ATOM 352 CB ILE A 57 8.420 -31.391 -10.243 1.00 26.40 C ATOM 353 CG1 ILE A 57 8.358 -32.527 -11.262 1.00 25.06 C ATOM 354 CG2 ILE A 57 8.508 -30.045 -10.930 1.00 24.31 C ATOM 355 CD1 ILE A 57 7.044 -32.659 -11.974 1.00 25.34 C ATOM 356 H ILE A 57 8.582 -33.316 -8.539 1.00 0.00 H ATOM 357 N MET A 58 9.177 -30.141 -7.438 1.00 28.60 N ATOM 358 CA MET A 58 9.428 -28.987 -6.585 1.00 28.16 C ATOM 359 C MET A 58 10.825 -29.089 -5.991 1.00 29.04 C ATOM 360 O MET A 58 11.557 -28.104 -5.917 1.00 27.25 O ATOM 361 CB MET A 58 8.392 -28.914 -5.463 1.00 27.68 C ATOM 362 CG MET A 58 7.005 -28.497 -5.931 1.00 28.10 C ATOM 363 SD MET A 58 5.709 -28.719 -4.683 1.00 27.92 S ATOM 364 CE MET A 58 4.820 -27.153 -4.845 1.00 24.97 C ATOM 365 H MET A 58 8.432 -30.820 -7.182 1.00 0.00 H ATOM 366 N ALA A 59 11.200 -30.295 -5.586 1.00 31.72 N ATOM 367 CA ALA A 59 12.480 -30.506 -4.914 1.00 34.00 C ATOM 368 C ALA A 59 13.630 -30.116 -5.831 1.00 36.24 C ATOM 369 O ALA A 59 14.334 -29.141 -5.571 1.00 38.83 O ATOM 370 CB ALA A 59 12.622 -31.967 -4.491 1.00 32.83 C ATOM 371 H ALA A 59 10.570 -31.106 -5.750 1.00 0.00 H ATOM 372 N LYS A 60 13.809 -30.872 -6.910 1.00 36.42 N ATOM 373 CA LYS A 60 14.877 -30.602 -7.861 1.00 37.04 C ATOM 374 C LYS A 60 14.617 -29.332 -8.656 1.00 38.71 C ATOM 375 O LYS A 60 15.334 -29.022 -9.605 1.00 38.23 O ATOM 376 CB LYS A 60 15.037 -31.790 -8.797 1.00 35.20 C ATOM 377 CG LYS A 60 15.188 -33.074 -8.023 1.00 36.24 C ATOM 378 CD LYS A 60 15.734 -34.192 -8.869 1.00 38.00 C ATOM 379 CE LYS A 60 17.239 -34.179 -8.929 1.00 36.86 C ATOM 380 NZ LYS A 60 17.716 -35.291 -9.801 1.00 38.82 N ATOM 381 HZ1 LYS A 60 17.393 -36.199 -9.410 1.00 0.00 H ATOM 382 HZ2 LYS A 60 17.331 -35.168 -10.759 1.00 0.00 H ATOM 383 HZ3 LYS A 60 18.755 -35.278 -9.840 1.00 0.00 H ATOM 384 H LYS A 60 13.171 -31.675 -7.078 1.00 0.00 H ATOM 385 N GLN A 61 13.581 -28.601 -8.259 1.00 41.38 N ATOM 386 CA GLN A 61 13.302 -27.288 -8.823 1.00 44.28 C ATOM 387 C GLN A 61 13.308 -27.296 -10.352 1.00 45.26 C ATOM 388 O GLN A 61 14.083 -26.576 -10.974 1.00 45.36 O ATOM 389 CB GLN A 61 14.336 -26.291 -8.313 1.00 45.21 C ATOM 390 CG GLN A 61 14.569 -26.371 -6.817 1.00 49.22 C ATOM 391 CD GLN A 61 15.694 -25.460 -6.357 1.00 51.61 C ATOM 392 OE1 GLN A 61 15.460 -24.310 -5.972 1.00 52.20 O ATOM 393 NE2 GLN A 61 16.924 -25.970 -6.399 1.00 51.49 N ATOM 394 HE22 GLN A 61 17.072 -26.944 -6.731 1.00 0.00 H ATOM 395 HE21 GLN A 61 17.736 -25.394 -6.100 1.00 0.00 H ATOM 396 H GLN A 61 12.950 -28.978 -7.523 1.00 0.00 H ATOM 397 N LEU A 62 12.444 -28.104 -10.956 1.00 45.75 N ATOM 398 CA LEU A 62 12.407 -28.211 -12.407 1.00 47.37 C ATOM 399 C LEU A 62 11.274 -27.395 -12.995 1.00 48.86 C ATOM 400 O LEU A 62 11.173 -27.250 -14.208 1.00 48.67 O ATOM 401 CB LEU A 62 12.241 -29.667 -12.837 1.00 46.65 C ATOM 402 CG LEU A 62 13.287 -30.659 -12.346 1.00 45.78 C ATOM 403 CD1 LEU A 62 13.333 -31.834 -13.301 1.00 45.55 C ATOM 404 CD2 LEU A 62 14.639 -29.985 -12.270 1.00 45.38 C ATOM 405 H LEU A 62 11.784 -28.669 -10.384 1.00 0.00 H ATOM 406 N TYR A 63 10.411 -26.883 -12.128 1.00 52.18 N ATOM 407 CA TYR A 63 9.280 -26.080 -12.562 1.00 55.69 C ATOM 408 C TYR A 63 9.611 -24.630 -12.308 1.00 58.59 C ATOM 409 O TYR A 63 10.133 -24.293 -11.249 1.00 58.28 O ATOM 410 CB TYR A 63 8.020 -26.455 -11.777 1.00 55.78 C ATOM 411 CG TYR A 63 6.854 -25.514 -12.015 1.00 56.76 C ATOM 412 CD1 TYR A 63 6.563 -24.492 -11.122 1.00 55.99 C ATOM 413 CD2 TYR A 63 6.066 -25.629 -13.156 1.00 58.03 C ATOM 414 CE1 TYR A 63 5.523 -23.611 -11.360 1.00 58.14 C ATOM 415 CE2 TYR A 63 5.024 -24.755 -13.403 1.00 58.59 C ATOM 416 CZ TYR A 63 4.757 -23.747 -12.504 1.00 59.52 C ATOM 417 OH TYR A 63 3.727 -22.868 -12.760 1.00 60.42 O ATOM 418 HH TYR A 63 3.666 -22.209 -12.024 1.00 0.00 H ATOM 419 H TYR A 63 10.547 -27.060 -11.112 1.00 0.00 H ATOM 420 N ASP A 64 9.305 -23.769 -13.273 1.00 63.38 N ATOM 421 CA ASP A 64 9.529 -22.342 -13.091 1.00 68.84 C ATOM 422 C ASP A 64 8.310 -21.505 -13.481 1.00 72.19 C ATOM 423 O ASP A 64 7.584 -21.844 -14.424 1.00 72.43 O ATOM 424 CB ASP A 64 10.742 -21.898 -13.914 1.00 69.76 C ATOM 425 CG ASP A 64 11.310 -20.565 -13.448 1.00 71.55 C ATOM 426 OD1 ASP A 64 11.882 -19.835 -14.290 1.00 72.40 O ATOM 427 OD2 ASP A 64 11.189 -20.248 -12.242 1.00 70.74 O ATOM 428 H ASP A 64 8.902 -24.118 -14.166 1.00 0.00 H ATOM 429 N GLU A 65 8.085 -20.414 -12.748 1.00 75.61 N ATOM 430 CA GLU A 65 7.280 -19.319 -13.278 1.00 78.95 C ATOM 431 C GLU A 65 8.122 -18.618 -14.336 1.00 80.27 C ATOM 432 O GLU A 65 9.279 -18.980 -14.549 1.00 80.35 O ATOM 433 CB GLU A 65 6.892 -18.315 -12.191 1.00 79.70 C ATOM 434 CG GLU A 65 5.838 -17.316 -12.667 1.00 81.49 C ATOM 435 CD GLU A 65 5.888 -15.992 -11.929 1.00 82.76 C ATOM 436 OE1 GLU A 65 6.860 -15.232 -12.133 1.00 82.71 O ATOM 437 OE2 GLU A 65 4.952 -15.712 -11.147 1.00 83.84 O ATOM 438 H GLU A 65 8.486 -20.343 -11.791 1.00 0.00 H ATOM 439 N LYS A 66 7.549 -17.609 -14.983 1.00 81.58 N ATOM 440 CA LYS A 66 7.895 -17.319 -16.365 1.00 82.81 C ATOM 441 C LYS A 66 7.444 -18.560 -17.120 1.00 83.49 C ATOM 442 O LYS A 66 6.406 -19.154 -16.805 1.00 83.34 O ATOM 443 CB LYS A 66 9.409 -17.170 -16.568 1.00 83.51 C ATOM 444 CG LYS A 66 10.178 -16.400 -15.508 1.00 84.85 C ATOM 445 CD LYS A 66 11.680 -16.554 -15.767 1.00 85.74 C ATOM 446 CE LYS A 66 12.528 -16.007 -14.628 1.00 86.47 C ATOM 447 NZ LYS A 66 13.981 -16.284 -14.837 1.00 85.52 N ATOM 448 HZ1 LYS A 66 14.132 -17.311 -14.894 1.00 0.00 H ATOM 449 HZ2 LYS A 66 14.294 -15.837 -15.722 1.00 0.00 H ATOM 450 HZ3 LYS A 66 14.525 -15.896 -14.040 1.00 0.00 H ATOM 451 H LYS A 66 6.845 -17.020 -14.495 1.00 0.00 H ATOM 452 N GLN A 67 8.254 -18.958 -18.098 1.00 83.81 N ATOM 453 CA GLN A 67 8.039 -20.193 -18.842 1.00 83.72 C ATOM 454 C GLN A 67 6.674 -20.198 -19.518 1.00 83.16 C ATOM 455 O GLN A 67 6.546 -19.796 -20.679 1.00 82.75 O ATOM 456 CB GLN A 67 8.154 -21.403 -17.905 1.00 84.43 C ATOM 457 CG GLN A 67 9.431 -21.436 -17.065 1.00 85.12 C ATOM 458 CD GLN A 67 10.678 -21.119 -17.873 1.00 84.93 C ATOM 459 OE1 GLN A 67 11.673 -20.633 -17.332 1.00 84.31 O ATOM 460 NE2 GLN A 67 10.631 -21.394 -19.174 1.00 84.98 N ATOM 461 HE22 GLN A 67 9.770 -21.804 -19.588 1.00 0.00 H ATOM 462 HE21 GLN A 67 11.456 -21.199 -19.777 1.00 0.00 H ATOM 463 H GLN A 67 9.073 -18.365 -18.341 1.00 0.00 H ATOM 464 N GLN A 68 5.665 -20.639 -18.765 1.00 81.73 N ATOM 465 CA GLN A 68 4.317 -20.870 -19.277 1.00 79.72 C ATOM 466 C GLN A 68 3.740 -22.105 -18.587 1.00 76.64 C ATOM 467 O GLN A 68 2.859 -22.783 -19.131 1.00 76.61 O ATOM 468 CB GLN A 68 4.352 -21.101 -20.790 1.00 82.31 C ATOM 469 CG GLN A 68 3.005 -20.994 -21.481 1.00 85.72 C ATOM 470 CD GLN A 68 3.128 -21.128 -22.984 1.00 87.48 C ATOM 471 OE1 GLN A 68 4.228 -21.039 -23.535 1.00 89.11 O ATOM 472 NE2 GLN A 68 2.002 -21.345 -23.659 1.00 87.76 N ATOM 473 HE22 GLN A 68 1.097 -21.413 -23.152 1.00 0.00 H ATOM 474 HE21 GLN A 68 2.027 -21.447 -24.694 1.00 0.00 H ATOM 475 H GLN A 68 5.848 -20.829 -17.759 1.00 0.00 H ATOM 476 N HIS A 69 4.249 -22.392 -17.389 1.00 71.96 N ATOM 477 CA HIS A 69 3.888 -23.606 -16.661 1.00 66.87 C ATOM 478 C HIS A 69 4.528 -24.801 -17.355 1.00 62.61 C ATOM 479 O HIS A 69 3.863 -25.760 -17.759 1.00 61.65 O ATOM 480 CB HIS A 69 2.366 -23.731 -16.599 1.00 67.68 C ATOM 481 CG HIS A 69 1.692 -22.453 -16.209 1.00 68.84 C ATOM 482 ND1 HIS A 69 1.717 -21.963 -14.920 1.00 69.48 N ATOM 483 CD2 HIS A 69 1.055 -21.517 -16.954 1.00 67.97 C ATOM 484 CE1 HIS A 69 1.131 -20.779 -14.889 1.00 68.94 C ATOM 485 NE2 HIS A 69 0.721 -20.486 -16.111 1.00 68.42 N ATOM 486 H HIS A 69 4.925 -21.730 -16.958 1.00 0.00 H ATOM 487 N ILE A 70 5.847 -24.704 -17.480 1.00 57.77 N ATOM 488 CA ILE A 70 6.675 -25.679 -18.173 1.00 53.21 C ATOM 489 C ILE A 70 7.628 -26.336 -17.170 1.00 50.69 C ATOM 490 O ILE A 70 8.235 -25.661 -16.337 1.00 50.76 O ATOM 491 CB ILE A 70 7.519 -24.987 -19.263 1.00 52.80 C ATOM 492 CG1 ILE A 70 6.598 -24.311 -20.286 1.00 52.21 C ATOM 493 CG2 ILE A 70 8.462 -25.987 -19.908 1.00 51.94 C ATOM 494 CD1 ILE A 70 5.670 -25.259 -21.017 1.00 51.68 C ATOM 495 H ILE A 70 6.317 -23.879 -17.056 1.00 0.00 H ATOM 496 N VAL A 71 7.759 -27.652 -17.247 1.00 47.11 N ATOM 497 CA VAL A 71 8.796 -28.334 -16.494 1.00 44.02 C ATOM 498 C VAL A 71 9.987 -28.593 -17.410 1.00 42.77 C ATOM 499 O VAL A 71 9.850 -29.231 -18.451 1.00 41.14 O ATOM 500 CB VAL A 71 8.290 -29.675 -15.926 1.00 43.42 C ATOM 501 CG1 VAL A 71 9.425 -30.412 -15.244 1.00 42.28 C ATOM 502 CG2 VAL A 71 7.167 -29.425 -14.943 1.00 43.06 C ATOM 503 H VAL A 71 7.114 -28.201 -17.851 1.00 0.00 H ATOM 504 N HIS A 72 11.149 -28.078 -17.021 1.00 42.23 N ATOM 505 CA HIS A 72 12.381 -28.318 -17.755 1.00 42.56 C ATOM 506 C HIS A 72 13.124 -29.478 -17.108 1.00 42.16 C ATOM 507 O HIS A 72 13.569 -29.382 -15.964 1.00 42.68 O ATOM 508 CB HIS A 72 13.254 -27.064 -17.734 1.00 44.81 C ATOM 509 CG HIS A 72 12.599 -25.868 -18.352 1.00 47.51 C ATOM 510 ND1 HIS A 72 12.485 -25.705 -19.717 1.00 48.64 N ATOM 511 CD2 HIS A 72 11.980 -24.801 -17.792 1.00 48.08 C ATOM 512 CE1 HIS A 72 11.818 -24.593 -19.970 1.00 49.37 C ATOM 513 NE2 HIS A 72 11.499 -24.026 -18.820 1.00 49.17 N ATOM 514 H HIS A 72 11.178 -27.486 -16.166 1.00 0.00 H ATOM 515 N CYS A 73 13.254 -30.575 -17.841 1.00 40.02 N ATOM 516 CA CYS A 73 13.796 -31.799 -17.273 1.00 39.31 C ATOM 517 C CYS A 73 14.883 -32.398 -18.155 1.00 39.91 C ATOM 518 O CYS A 73 15.038 -33.616 -18.218 1.00 39.50 O ATOM 519 CB CYS A 73 12.672 -32.808 -17.091 1.00 37.69 C ATOM 520 SG CYS A 73 11.640 -32.955 -18.547 1.00 33.94 S ATOM 521 H CYS A 73 12.963 -30.560 -18.839 1.00 0.00 H ATOM 522 N SER A 74 15.630 -31.530 -18.831 1.00 41.29 N ATOM 523 CA SER A 74 16.576 -31.936 -19.871 1.00 41.28 C ATOM 524 C SER A 74 17.866 -32.524 -19.308 1.00 41.48 C ATOM 525 O SER A 74 18.526 -33.345 -19.947 1.00 41.02 O ATOM 526 CB SER A 74 16.899 -30.732 -20.751 1.00 39.75 C ATOM 527 OG SER A 74 16.617 -29.535 -20.052 1.00 40.96 O ATOM 528 HG SER A 74 17.168 -29.497 -19.230 1.00 0.00 H ATOM 529 H SER A 74 15.538 -30.518 -18.611 1.00 0.00 H ATOM 530 N ASN A 75 18.225 -32.101 -18.105 1.00 41.69 N ATOM 531 CA ASN A 75 19.408 -32.638 -17.461 1.00 41.71 C ATOM 532 C ASN A 75 19.037 -33.554 -16.300 1.00 39.76 C ATOM 533 O ASN A 75 19.891 -33.940 -15.507 1.00 40.29 O ATOM 534 CB ASN A 75 20.292 -31.487 -16.978 1.00 44.36 C ATOM 535 CG ASN A 75 20.700 -30.555 -18.109 1.00 46.63 C ATOM 536 OD1 ASN A 75 20.847 -30.979 -19.260 1.00 48.13 O ATOM 537 ND2 ASN A 75 20.881 -29.279 -17.786 1.00 47.48 N ATOM 538 HD22 ASN A 75 20.746 -28.967 -16.803 1.00 0.00 H ATOM 539 HD21 ASN A 75 21.158 -28.592 -18.516 1.00 0.00 H ATOM 540 H ASN A 75 17.655 -31.379 -17.619 1.00 0.00 H ATOM 541 N ASP A 76 17.760 -33.908 -16.205 1.00 37.68 N ATOM 542 CA ASP A 76 17.278 -34.690 -15.074 1.00 34.96 C ATOM 543 C ASP A 76 16.818 -36.090 -15.482 1.00 33.67 C ATOM 544 O ASP A 76 16.381 -36.310 -16.610 1.00 33.75 O ATOM 545 CB ASP A 76 16.132 -33.948 -14.390 1.00 33.43 C ATOM 546 CG ASP A 76 15.715 -34.600 -13.101 1.00 32.42 C ATOM 547 OD1 ASP A 76 16.134 -34.113 -12.035 1.00 30.83 O ATOM 548 OD2 ASP A 76 14.975 -35.604 -13.152 1.00 32.32 O ATOM 549 H ASP A 76 17.093 -33.622 -16.950 1.00 0.00 H ATOM 550 N PRO A 77 16.916 -37.062 -14.566 1.00 32.51 N ATOM 551 CA PRO A 77 16.376 -38.385 -14.899 1.00 32.39 C ATOM 552 C PRO A 77 14.892 -38.372 -15.265 1.00 31.69 C ATOM 553 O PRO A 77 14.421 -39.249 -16.001 1.00 32.35 O ATOM 554 CB PRO A 77 16.662 -39.226 -13.651 1.00 32.13 C ATOM 555 CG PRO A 77 16.949 -38.237 -12.567 1.00 33.05 C ATOM 556 CD PRO A 77 17.552 -37.041 -13.241 1.00 31.88 C ATOM 557 N LEU A 78 14.156 -37.380 -14.766 1.00 29.73 N ATOM 558 CA LEU A 78 12.741 -37.258 -15.113 1.00 27.58 C ATOM 559 C LEU A 78 12.599 -37.131 -16.624 1.00 27.78 C ATOM 560 O LEU A 78 11.675 -37.680 -17.220 1.00 27.05 O ATOM 561 CB LEU A 78 12.114 -36.034 -14.438 1.00 26.94 C ATOM 562 CG LEU A 78 10.643 -35.776 -14.791 1.00 26.23 C ATOM 563 CD1 LEU A 78 9.809 -36.929 -14.276 1.00 27.71 C ATOM 564 CD2 LEU A 78 10.155 -34.467 -14.202 1.00 23.21 C ATOM 565 H LEU A 78 14.591 -36.687 -14.125 1.00 0.00 H ATOM 566 N GLY A 79 13.530 -36.406 -17.237 1.00 28.76 N ATOM 567 CA GLY A 79 13.526 -36.260 -18.681 1.00 29.15 C ATOM 568 C GLY A 79 13.706 -37.594 -19.378 1.00 29.83 C ATOM 569 O GLY A 79 13.161 -37.830 -20.453 1.00 28.21 O ATOM 570 H GLY A 79 14.270 -35.938 -16.675 1.00 0.00 H ATOM 571 N GLU A 80 14.469 -38.482 -18.766 1.00 31.68 N ATOM 572 CA GLU A 80 14.637 -39.801 -19.340 1.00 36.40 C ATOM 573 C GLU A 80 13.420 -40.655 -19.066 1.00 36.93 C ATOM 574 O GLU A 80 12.988 -41.431 -19.915 1.00 36.72 O ATOM 575 CB GLU A 80 15.865 -40.460 -18.754 1.00 41.29 C ATOM 576 CG GLU A 80 17.104 -39.646 -18.980 1.00 48.63 C ATOM 577 CD GLU A 80 18.326 -40.507 -18.983 1.00 53.61 C ATOM 578 OE1 GLU A 80 19.188 -40.293 -18.098 1.00 57.75 O ATOM 579 OE2 GLU A 80 18.416 -41.397 -19.865 1.00 54.17 O ATOM 580 H GLU A 80 14.947 -38.235 -17.876 1.00 0.00 H ATOM 581 N LEU A 81 12.867 -40.509 -17.868 1.00 36.76 N ATOM 582 CA LEU A 81 11.605 -41.149 -17.556 1.00 36.10 C ATOM 583 C LEU A 81 10.610 -40.871 -18.671 1.00 35.87 C ATOM 584 O LEU A 81 10.138 -41.788 -19.335 1.00 35.12 O ATOM 585 CB LEU A 81 11.056 -40.601 -16.251 1.00 35.14 C ATOM 586 CG LEU A 81 9.839 -41.352 -15.739 1.00 33.27 C ATOM 587 CD1 LEU A 81 10.234 -42.789 -15.481 1.00 32.44 C ATOM 588 CD2 LEU A 81 9.328 -40.688 -14.475 1.00 33.72 C ATOM 589 H LEU A 81 13.344 -39.930 -17.147 1.00 0.00 H ATOM 590 N PHE A 82 10.312 -39.590 -18.874 1.00 36.39 N ATOM 591 CA PHE A 82 9.271 -39.169 -19.802 1.00 37.86 C ATOM 592 C PHE A 82 9.770 -39.104 -21.235 1.00 39.38 C ATOM 593 O PHE A 82 8.971 -39.024 -22.168 1.00 40.60 O ATOM 594 CB PHE A 82 8.725 -37.794 -19.410 1.00 37.46 C ATOM 595 CG PHE A 82 7.773 -37.825 -18.249 1.00 37.42 C ATOM 596 CD1 PHE A 82 7.253 -39.025 -17.789 1.00 37.55 C ATOM 597 CD2 PHE A 82 7.393 -36.651 -17.623 1.00 37.05 C ATOM 598 CE1 PHE A 82 6.373 -39.052 -16.725 1.00 37.05 C ATOM 599 CE2 PHE A 82 6.514 -36.667 -16.560 1.00 37.73 C ATOM 600 CZ PHE A 82 6.002 -37.869 -16.109 1.00 38.94 C ATOM 601 H PHE A 82 10.841 -38.863 -18.351 1.00 0.00 H ATOM 602 N GLY A 83 11.090 -39.122 -21.407 1.00 39.66 N ATOM 603 CA GLY A 83 11.661 -39.038 -22.739 1.00 38.60 C ATOM 604 C GLY A 83 11.518 -37.676 -23.400 1.00 38.24 C ATOM 605 O GLY A 83 11.381 -37.594 -24.615 1.00 38.43 O ATOM 606 H GLY A 83 11.717 -39.197 -20.581 1.00 0.00 H ATOM 607 N VAL A 84 11.551 -36.605 -22.613 1.00 37.91 N ATOM 608 CA VAL A 84 11.419 -35.263 -23.166 1.00 37.93 C ATOM 609 C VAL A 84 12.365 -34.270 -22.502 1.00 39.07 C ATOM 610 O VAL A 84 12.921 -34.539 -21.440 1.00 38.68 O ATOM 611 CB VAL A 84 9.975 -34.725 -23.018 1.00 36.82 C ATOM 612 CG1 VAL A 84 8.997 -35.711 -23.599 1.00 34.61 C ATOM 613 CG2 VAL A 84 9.659 -34.448 -21.560 1.00 35.23 C ATOM 614 H VAL A 84 11.673 -36.727 -21.587 1.00 0.00 H ATOM 615 N GLN A 85 12.531 -33.117 -23.144 1.00 40.47 N ATOM 616 CA GLN A 85 13.390 -32.047 -22.651 1.00 40.62 C ATOM 617 C GLN A 85 12.579 -31.159 -21.719 1.00 40.32 C ATOM 618 O GLN A 85 13.130 -30.436 -20.891 1.00 40.84 O ATOM 619 CB GLN A 85 13.887 -31.202 -23.821 1.00 42.47 C ATOM 620 CG GLN A 85 14.342 -31.999 -25.022 1.00 45.75 C ATOM 621 CD GLN A 85 15.807 -32.363 -24.942 1.00 48.73 C ATOM 622 OE1 GLN A 85 16.198 -33.497 -25.231 1.00 50.74 O ATOM 623 NE2 GLN A 85 16.633 -31.397 -24.546 1.00 49.10 N ATOM 624 HE22 GLN A 85 16.258 -30.455 -24.313 1.00 0.00 H ATOM 625 HE21 GLN A 85 17.653 -31.584 -24.470 1.00 0.00 H ATOM 626 H GLN A 85 12.024 -32.972 -24.040 1.00 0.00 H ATOM 627 N GLU A 86 11.261 -31.208 -21.875 1.00 39.99 N ATOM 628 CA GLU A 86 10.371 -30.344 -21.115 1.00 38.99 C ATOM 629 C GLU A 86 8.925 -30.708 -21.405 1.00 36.87 C ATOM 630 O GLU A 86 8.634 -31.379 -22.392 1.00 36.11 O ATOM 631 CB GLU A 86 10.611 -28.893 -21.501 1.00 41.06 C ATOM 632 CG GLU A 86 10.286 -28.616 -22.946 1.00 44.76 C ATOM 633 CD GLU A 86 10.329 -27.143 -23.268 1.00 48.77 C ATOM 634 OE1 GLU A 86 11.225 -26.440 -22.744 1.00 50.15 O ATOM 635 OE2 GLU A 86 9.463 -26.686 -24.045 1.00 51.13 O ATOM 636 H GLU A 86 10.855 -31.880 -22.557 1.00 0.00 H ATOM 637 N PHE A 87 8.018 -30.268 -20.542 1.00 35.19 N ATOM 638 CA PHE A 87 6.597 -30.409 -20.823 1.00 33.71 C ATOM 639 C PHE A 87 5.744 -29.388 -20.100 1.00 33.20 C ATOM 640 O PHE A 87 6.180 -28.759 -19.137 1.00 31.47 O ATOM 641 CB PHE A 87 6.107 -31.820 -20.472 1.00 33.59 C ATOM 642 CG PHE A 87 6.389 -32.237 -19.052 1.00 31.93 C ATOM 643 CD1 PHE A 87 5.480 -31.976 -18.046 1.00 30.93 C ATOM 644 CD2 PHE A 87 7.553 -32.916 -18.733 1.00 30.50 C ATOM 645 CE1 PHE A 87 5.725 -32.385 -16.753 1.00 30.08 C ATOM 646 CE2 PHE A 87 7.798 -33.324 -17.447 1.00 29.56 C ATOM 647 CZ PHE A 87 6.885 -33.059 -16.455 1.00 30.08 C ATOM 648 H PHE A 87 8.326 -29.818 -19.656 1.00 0.00 H ATOM 649 N SER A 88 4.519 -29.230 -20.587 1.00 35.05 N ATOM 650 CA SER A 88 3.528 -28.365 -19.953 1.00 36.32 C ATOM 651 C SER A 88 2.771 -29.132 -18.865 1.00 36.14 C ATOM 652 O SER A 88 2.313 -30.254 -19.086 1.00 35.56 O ATOM 653 CB SER A 88 2.544 -27.859 -21.006 1.00 35.52 C ATOM 654 OG SER A 88 1.729 -26.838 -20.473 1.00 37.67 O ATOM 655 HG SER A 88 1.099 -26.523 -21.169 1.00 0.00 H ATOM 656 H SER A 88 4.255 -29.742 -21.453 1.00 0.00 H ATOM 657 N VAL A 89 2.644 -28.530 -17.688 1.00 36.42 N ATOM 658 CA VAL A 89 1.945 -29.183 -16.587 1.00 37.45 C ATOM 659 C VAL A 89 0.448 -29.033 -16.791 1.00 38.38 C ATOM 660 O VAL A 89 -0.350 -29.449 -15.958 1.00 39.03 O ATOM 661 CB VAL A 89 2.316 -28.545 -15.242 1.00 37.27 C ATOM 662 CG1 VAL A 89 3.787 -28.775 -14.947 1.00 37.57 C ATOM 663 CG2 VAL A 89 2.008 -27.057 -15.278 1.00 36.41 C ATOM 664 H VAL A 89 3.048 -27.582 -17.550 1.00 0.00 H ATOM 665 N LYS A 90 0.081 -28.437 -17.919 1.00 39.72 N ATOM 666 CA LYS A 90 -1.269 -27.947 -18.142 1.00 39.77 C ATOM 667 C LYS A 90 -2.112 -28.935 -18.943 1.00 39.08 C ATOM 668 O LYS A 90 -3.321 -28.773 -19.049 1.00 39.18 O ATOM 669 CB LYS A 90 -1.196 -26.605 -18.870 1.00 41.99 C ATOM 670 CG LYS A 90 -2.519 -25.910 -19.094 1.00 47.18 C ATOM 671 CD LYS A 90 -2.318 -24.641 -19.921 1.00 50.88 C ATOM 672 CE LYS A 90 -1.313 -23.700 -19.249 1.00 54.13 C ATOM 673 NZ LYS A 90 -0.562 -22.823 -20.213 1.00 55.13 N ATOM 674 HZ1 LYS A 90 -0.030 -23.418 -20.879 1.00 0.00 H ATOM 675 HZ2 LYS A 90 -1.236 -22.231 -20.738 1.00 0.00 H ATOM 676 HZ3 LYS A 90 0.097 -22.216 -19.686 1.00 0.00 H ATOM 677 H LYS A 90 0.787 -28.316 -18.673 1.00 0.00 H ATOM 678 N GLU A 91 -1.486 -29.958 -19.514 1.00 38.12 N ATOM 679 CA GLU A 91 -2.252 -30.936 -20.273 1.00 38.98 C ATOM 680 C GLU A 91 -2.171 -32.341 -19.697 1.00 37.65 C ATOM 681 O GLU A 91 -1.265 -33.119 -20.007 1.00 37.28 O ATOM 682 CB GLU A 91 -1.818 -30.934 -21.739 1.00 42.20 C ATOM 683 CG GLU A 91 -0.329 -30.908 -21.958 1.00 47.10 C ATOM 684 CD GLU A 91 0.037 -30.172 -23.232 1.00 50.72 C ATOM 685 OE1 GLU A 91 0.530 -30.827 -24.181 1.00 53.07 O ATOM 686 OE2 GLU A 91 -0.171 -28.936 -23.283 1.00 50.91 O ATOM 687 H GLU A 91 -0.455 -30.060 -19.419 1.00 0.00 H ATOM 688 N HIS A 92 -3.157 -32.662 -18.869 1.00 35.15 N ATOM 689 CA HIS A 92 -3.098 -33.830 -18.017 1.00 32.78 C ATOM 690 C HIS A 92 -3.142 -35.142 -18.776 1.00 34.22 C ATOM 691 O HIS A 92 -2.574 -36.133 -18.331 1.00 35.54 O ATOM 692 CB HIS A 92 -4.234 -33.777 -17.000 1.00 30.09 C ATOM 693 CG HIS A 92 -4.109 -32.650 -16.023 1.00 27.30 C ATOM 694 ND1 HIS A 92 -5.058 -32.396 -15.056 1.00 25.84 N ATOM 695 CD2 HIS A 92 -3.144 -31.715 -15.861 1.00 24.79 C ATOM 696 CE1 HIS A 92 -4.679 -31.351 -14.340 1.00 25.54 C ATOM 697 NE2 HIS A 92 -3.522 -30.919 -14.808 1.00 22.66 N ATOM 698 H HIS A 92 -4.000 -32.054 -18.831 1.00 0.00 H ATOM 699 N ARG A 93 -3.814 -35.162 -19.919 1.00 35.07 N ATOM 700 CA ARG A 93 -3.895 -36.391 -20.687 1.00 35.15 C ATOM 701 C ARG A 93 -2.508 -36.831 -21.132 1.00 34.80 C ATOM 702 O ARG A 93 -2.193 -38.025 -21.105 1.00 34.24 O ATOM 703 CB ARG A 93 -4.790 -36.205 -21.905 1.00 38.44 C ATOM 704 CG ARG A 93 -6.263 -36.089 -21.576 1.00 44.30 C ATOM 705 CD ARG A 93 -7.081 -35.824 -22.836 1.00 49.25 C ATOM 706 NE ARG A 93 -8.097 -34.792 -22.632 1.00 52.43 N ATOM 707 CZ ARG A 93 -8.003 -33.543 -23.084 1.00 54.12 C ATOM 708 NH1 ARG A 93 -6.935 -33.151 -23.772 1.00 53.23 N ATOM 709 NH2 ARG A 93 -8.987 -32.683 -22.857 1.00 55.75 N ATOM 710 HE ARG A 93 -8.951 -35.051 -22.098 1.00 0.00 H ATOM 711 HH12 ARG A 93 -6.871 -32.173 -24.121 1.00 0.00 H ATOM 712 HH11 ARG A 93 -6.163 -33.822 -23.961 1.00 0.00 H ATOM 713 HH22 ARG A 93 -8.916 -31.707 -23.209 1.00 0.00 H ATOM 714 HH21 ARG A 93 -9.829 -32.985 -22.327 1.00 0.00 H ATOM 715 H ARG A 93 -4.282 -34.300 -20.264 1.00 0.00 H ATOM 716 N ARG A 94 -1.672 -35.879 -21.538 1.00 33.83 N ATOM 717 CA ARG A 94 -0.324 -36.231 -21.965 1.00 34.42 C ATOM 718 C ARG A 94 0.454 -36.830 -20.790 1.00 33.22 C ATOM 719 O ARG A 94 1.015 -37.930 -20.883 1.00 31.96 O ATOM 720 CB ARG A 94 0.410 -34.999 -22.499 1.00 37.72 C ATOM 721 CG ARG A 94 -0.003 -34.571 -23.902 1.00 42.61 C ATOM 722 CD ARG A 94 1.028 -33.622 -24.519 1.00 46.96 C ATOM 723 NE ARG A 94 2.396 -34.116 -24.354 1.00 51.83 N ATOM 724 CZ ARG A 94 3.415 -33.387 -23.895 1.00 53.56 C ATOM 725 NH1 ARG A 94 3.229 -32.115 -23.552 1.00 53.38 N ATOM 726 NH2 ARG A 94 4.624 -33.931 -23.777 1.00 51.50 N ATOM 727 HE ARG A 94 2.587 -35.105 -24.613 1.00 0.00 H ATOM 728 HH12 ARG A 94 4.026 -31.551 -23.195 1.00 0.00 H ATOM 729 HH11 ARG A 94 2.286 -31.685 -23.641 1.00 0.00 H ATOM 730 HH22 ARG A 94 5.418 -33.362 -23.419 1.00 0.00 H ATOM 731 HH21 ARG A 94 4.775 -34.925 -24.043 1.00 0.00 H ATOM 732 H ARG A 94 -1.980 -34.886 -21.551 1.00 0.00 H ATOM 733 N ILE A 95 0.465 -36.101 -19.677 1.00 30.76 N ATOM 734 CA ILE A 95 1.149 -36.546 -18.475 1.00 27.16 C ATOM 735 C ILE A 95 0.710 -37.934 -18.025 1.00 25.41 C ATOM 736 O ILE A 95 1.547 -38.805 -17.787 1.00 26.02 O ATOM 737 CB ILE A 95 0.937 -35.536 -17.347 1.00 26.98 C ATOM 738 CG1 ILE A 95 1.687 -34.254 -17.697 1.00 25.40 C ATOM 739 CG2 ILE A 95 1.395 -36.117 -16.015 1.00 26.67 C ATOM 740 CD1 ILE A 95 1.750 -33.265 -16.584 1.00 27.92 C ATOM 741 H ILE A 95 -0.030 -35.187 -19.667 1.00 0.00 H ATOM 742 N TYR A 96 -0.596 -38.153 -17.926 1.00 22.68 N ATOM 743 CA TYR A 96 -1.096 -39.481 -17.614 1.00 21.21 C ATOM 744 C TYR A 96 -0.567 -40.484 -18.619 1.00 20.34 C ATOM 745 O TYR A 96 -0.370 -41.646 -18.300 1.00 19.56 O ATOM 746 CB TYR A 96 -2.619 -39.508 -17.643 1.00 22.58 C ATOM 747 CG TYR A 96 -3.270 -38.852 -16.456 1.00 25.43 C ATOM 748 CD1 TYR A 96 -3.018 -39.305 -15.172 1.00 27.79 C ATOM 749 CD2 TYR A 96 -4.142 -37.784 -16.616 1.00 24.97 C ATOM 750 CE1 TYR A 96 -3.619 -38.710 -14.071 1.00 28.46 C ATOM 751 CE2 TYR A 96 -4.744 -37.182 -15.523 1.00 26.35 C ATOM 752 CZ TYR A 96 -4.476 -37.648 -14.256 1.00 27.34 C ATOM 753 OH TYR A 96 -5.029 -37.032 -13.166 1.00 25.99 O ATOM 754 HH TYR A 96 -4.733 -37.494 -12.342 1.00 0.00 H ATOM 755 H TYR A 96 -1.264 -37.370 -18.073 1.00 0.00 H ATOM 756 N ALA A 97 -0.336 -40.037 -19.844 1.00 21.78 N ATOM 757 CA ALA A 97 0.093 -40.953 -20.891 1.00 22.26 C ATOM 758 C ALA A 97 1.569 -41.260 -20.742 1.00 22.43 C ATOM 759 O ALA A 97 1.984 -42.410 -20.849 1.00 22.35 O ATOM 760 CB ALA A 97 -0.171 -40.354 -22.246 1.00 23.84 C ATOM 761 H ALA A 97 -0.462 -39.027 -20.059 1.00 0.00 H ATOM 762 N MET A 98 2.364 -40.231 -20.485 1.00 22.13 N ATOM 763 CA MET A 98 3.781 -40.443 -20.280 1.00 24.36 C ATOM 764 C MET A 98 4.014 -41.292 -19.032 1.00 26.60 C ATOM 765 O MET A 98 5.007 -42.017 -18.939 1.00 27.80 O ATOM 766 CB MET A 98 4.491 -39.103 -20.140 1.00 25.45 C ATOM 767 CG MET A 98 4.472 -38.278 -21.394 1.00 27.92 C ATOM 768 SD MET A 98 5.311 -36.709 -21.180 1.00 32.45 S ATOM 769 CE MET A 98 4.238 -35.935 -19.966 1.00 35.23 C ATOM 770 H MET A 98 1.969 -39.270 -20.431 1.00 0.00 H ATOM 771 N ILE A 99 3.099 -41.193 -18.071 1.00 26.60 N ATOM 772 CA ILE A 99 3.193 -41.966 -16.842 1.00 25.75 C ATOM 773 C ILE A 99 2.775 -43.421 -17.070 1.00 26.05 C ATOM 774 O ILE A 99 3.383 -44.338 -16.521 1.00 28.26 O ATOM 775 CB ILE A 99 2.303 -41.345 -15.734 1.00 25.57 C ATOM 776 CG1 ILE A 99 2.834 -39.965 -15.365 1.00 25.93 C ATOM 777 CG2 ILE A 99 2.282 -42.224 -14.498 1.00 23.78 C ATOM 778 CD1 ILE A 99 2.142 -39.345 -14.169 1.00 24.91 C ATOM 779 H ILE A 99 2.295 -40.546 -18.202 1.00 0.00 H ATOM 780 N SER A 100 1.741 -43.636 -17.874 1.00 23.85 N ATOM 781 CA SER A 100 1.216 -44.977 -18.065 1.00 23.04 C ATOM 782 C SER A 100 2.244 -45.886 -18.711 1.00 24.52 C ATOM 783 O SER A 100 2.201 -47.104 -18.564 1.00 22.65 O ATOM 784 CB SER A 100 -0.035 -44.920 -18.921 1.00 21.47 C ATOM 785 OG SER A 100 -1.054 -44.222 -18.236 1.00 21.05 O ATOM 786 HG SER A 100 -0.748 -43.301 -18.042 1.00 0.00 H ATOM 787 H SER A 100 1.302 -42.836 -18.373 1.00 0.00 H ATOM 788 N ARG A 101 3.176 -45.279 -19.428 1.00 28.24 N ATOM 789 CA ARG A 101 4.220 -46.028 -20.113 1.00 31.42 C ATOM 790 C ARG A 101 5.276 -46.519 -19.131 1.00 32.28 C ATOM 791 O ARG A 101 6.067 -47.405 -19.449 1.00 33.62 O ATOM 792 CB ARG A 101 4.865 -45.157 -21.195 1.00 32.43 C ATOM 793 CG ARG A 101 3.927 -44.866 -22.367 1.00 34.42 C ATOM 794 CD ARG A 101 4.656 -44.207 -23.533 1.00 34.38 C ATOM 795 NE ARG A 101 4.441 -42.762 -23.584 1.00 32.38 N ATOM 796 CZ ARG A 101 3.372 -42.181 -24.123 1.00 32.51 C ATOM 797 NH1 ARG A 101 3.270 -40.859 -24.122 1.00 31.18 N ATOM 798 NH2 ARG A 101 2.400 -42.917 -24.657 1.00 29.87 N ATOM 799 HE ARG A 101 5.172 -42.147 -23.172 1.00 0.00 H ATOM 800 HH12 ARG A 101 2.436 -40.401 -24.542 1.00 0.00 H ATOM 801 HH11 ARG A 101 4.024 -40.280 -23.701 1.00 0.00 H ATOM 802 HH22 ARG A 101 1.568 -42.455 -25.076 1.00 0.00 H ATOM 803 HH21 ARG A 101 2.472 -43.954 -24.655 1.00 0.00 H ATOM 804 H ARG A 101 3.162 -44.242 -19.504 1.00 0.00 H ATOM 805 N ASN A 102 5.269 -45.942 -17.933 1.00 32.33 N ATOM 806 CA ASN A 102 6.139 -46.380 -16.850 1.00 31.12 C ATOM 807 C ASN A 102 5.369 -47.101 -15.751 1.00 29.58 C ATOM 808 O ASN A 102 5.856 -47.229 -14.629 1.00 30.70 O ATOM 809 CB ASN A 102 6.865 -45.180 -16.259 1.00 32.21 C ATOM 810 CG ASN A 102 7.542 -44.354 -17.316 1.00 34.40 C ATOM 811 OD1 ASN A 102 8.760 -44.178 -17.300 1.00 36.75 O ATOM 812 ND2 ASN A 102 6.755 -43.847 -18.258 1.00 33.82 N ATOM 813 HD22 ASN A 102 5.730 -44.023 -18.230 1.00 0.00 H ATOM 814 HD21 ASN A 102 7.163 -43.274 -19.024 1.00 0.00 H ATOM 815 H ASN A 102 4.618 -45.149 -17.763 1.00 0.00 H ATOM 816 N LEU A 103 4.161 -47.557 -16.069 1.00 27.46 N ATOM 817 CA LEU A 103 3.420 -48.408 -15.148 1.00 25.43 C ATOM 818 C LEU A 103 3.482 -49.834 -15.645 1.00 26.52 C ATOM 819 O LEU A 103 2.996 -50.146 -16.731 1.00 27.09 O ATOM 820 CB LEU A 103 1.965 -47.960 -15.038 1.00 19.81 C ATOM 821 CG LEU A 103 1.814 -46.516 -14.572 1.00 19.56 C ATOM 822 CD1 LEU A 103 0.358 -46.170 -14.412 1.00 17.28 C ATOM 823 CD2 LEU A 103 2.544 -46.329 -13.268 1.00 19.80 C ATOM 824 H LEU A 103 3.741 -47.303 -16.986 1.00 0.00 H ATOM 825 N VAL A 104 4.087 -50.703 -14.845 1.00 27.90 N ATOM 826 CA VAL A 104 4.246 -52.092 -15.234 1.00 28.37 C ATOM 827 C VAL A 104 2.899 -52.784 -15.175 1.00 28.47 C ATOM 828 O VAL A 104 2.649 -53.736 -15.907 1.00 28.20 O ATOM 829 CB VAL A 104 5.247 -52.817 -14.310 1.00 28.10 C ATOM 830 CG1 VAL A 104 5.384 -54.271 -14.721 1.00 27.39 C ATOM 831 CG2 VAL A 104 6.599 -52.125 -14.383 1.00 28.92 C ATOM 832 H VAL A 104 4.453 -50.384 -13.925 1.00 0.00 H ATOM 833 N SER A 105 2.029 -52.292 -14.301 1.00 30.11 N ATOM 834 CA SER A 105 0.676 -52.822 -14.186 1.00 32.49 C ATOM 835 C SER A 105 -0.184 -51.953 -13.279 1.00 34.19 C ATOM 836 O SER A 105 0.275 -50.854 -12.888 1.00 33.27 O ATOM 837 CB SER A 105 0.700 -54.257 -13.649 1.00 32.55 C ATOM 838 OG SER A 105 1.410 -54.337 -12.425 1.00 35.40 O ATOM 839 OXT SER A 105 -1.319 -52.392 -12.980 1.00 36.80 O ATOM 840 HG SER A 105 1.408 -55.274 -12.104 1.00 0.00 H ATOM 841 H SER A 105 2.320 -51.508 -13.683 1.00 0.00 H TER 842 SER A 105 HETATM 843 O HOH 1 -6.049 -32.918 -3.338 1.00 28.74 O HETATM 844 O HOH 2 1.644 -42.540 -0.966 1.00 30.34 O HETATM 845 O HOH 3 13.410 -48.842 -8.538 1.00 12.53 O HETATM 846 O HOH 4 3.163 -20.574 -12.043 1.00 37.96 O HETATM 847 O HOH 5 3.024 -32.945 -4.693 1.00 45.49 O HETATM 848 O HOH 6 -11.292 -33.904 -12.693 1.00 60.48 O HETATM 849 O HOH 7 -3.374 -33.074 -22.500 1.00 56.68 O HETATM 850 O HOH 8 3.032 -31.285 -21.284 1.00 50.74 O HETATM 851 O HOH 9 17.133 -30.592 -15.738 1.00 38.17 O HETATM 852 O HOH 10 17.050 -27.942 -18.018 1.00 43.03 O HETATM 853 O HOH 11 -5.602 -45.197 -9.251 1.00 28.25 O HETATM 854 O HOH 12 5.596 -40.560 -22.891 1.00 35.55 O HETATM 855 O HOH 13 11.163 -32.726 -26.046 1.00 33.75 O HETATM 856 O HOH 14 0.647 -21.207 -11.940 1.00 63.99 O HETATM 857 O HOH 15 -5.502 -29.253 -20.724 1.00 44.44 O HETATM 858 O HOH 16 16.366 -38.012 -1.380 1.00 41.97 O HETATM 859 O HOH 17 -9.773 -37.576 -14.141 1.00 42.12 O HETATM 860 O HOH 18 6.801 -41.810 3.900 1.00 39.12 O HETATM 861 O HOH 19 11.396 -42.704 0.881 1.00 33.02 O HETATM 862 O HOH 20 -3.383 -42.487 -19.563 1.00 37.51 O HETATM 863 O HOH 21 3.452 -30.320 -5.383 1.00 71.01 O HETATM 864 C2 UNN A 22 0.801 -32.107 -10.076 1.00 0.18 C HETATM 865 C3 UNN A 22 1.127 -31.443 -11.429 1.00 0.06 C HETATM 866 C7 UNN A 22 2.085 -32.473 -11.951 1.00 0.02 C HETATM 867 C8 UNN A 22 2.343 -33.443 -11.130 1.00 0.11 C HETATM 868 C6 UNN A 22 3.224 -34.448 -11.534 1.00 0.04 C HETATM 869 C5 UNN A 22 3.624 -34.153 -12.830 1.00 0.15 C HETATM 870 CL1 UNN A 22 4.698 -35.134 -13.839 1.00 0.00 CL HETATM 871 S4 UNN A 22 2.928 -32.641 -13.456 1.00 -0.01 S HETATM 872 H UNN A 22 3.539 -35.306 -10.941 1.00 0.06 H HETATM 873 N1 UNN A 22 1.608 -33.270 -9.913 1.00 -0.22 N HETATM 874 H UNN A 22 1.653 -33.854 -9.103 1.00 0.25 H HETATM 875 C11 UNN A 22 1.713 -30.100 -11.151 1.00 -0.07 C HETATM 876 C21 UNN A 22 2.684 -30.150 -9.970 1.00 -0.02 C HETATM 877 C22 UNN A 22 3.710 -28.986 -10.064 1.00 -0.03 C HETATM 878 C23 UNN A 22 4.743 -29.098 -8.926 1.00 -0.06 C HETATM 879 H UNN A 22 5.463 -28.270 -9.002 1.00 0.02 H HETATM 880 H UNN A 22 5.276 -30.057 -9.008 1.00 0.02 H HETATM 881 H UNN A 22 4.227 -29.047 -7.956 1.00 0.02 H HETATM 882 C24 UNN A 22 4.433 -29.057 -11.412 1.00 -0.06 C HETATM 883 H UNN A 22 3.698 -28.977 -12.227 1.00 0.02 H HETATM 884 H UNN A 22 4.966 -30.016 -11.492 1.00 0.02 H HETATM 885 H UNN A 22 5.154 -28.229 -11.486 1.00 0.02 H HETATM 886 C25 UNN A 22 2.992 -27.639 -9.955 1.00 -0.06 C HETATM 887 H UNN A 22 2.469 -27.579 -8.989 1.00 0.02 H HETATM 888 H UNN A 22 2.262 -27.545 -10.773 1.00 0.02 H HETATM 889 H UNN A 22 3.728 -26.825 -10.025 1.00 0.02 H HETATM 890 H UNN A 22 3.222 -31.109 -9.983 1.00 0.03 H HETATM 891 H UNN A 22 2.118 -30.060 -9.031 1.00 0.03 H HETATM 892 N12 UNN A 22 0.518 -29.278 -10.834 1.00 0.23 N HETATM 893 C13 UNN A 22 -0.641 -29.860 -11.616 1.00 0.07 C HETATM 894 C14 UNN A 22 -0.107 -31.120 -12.279 1.00 0.01 C HETATM 895 C31 UNN A 22 -1.150 -32.195 -12.290 1.00 -0.02 C HETATM 896 C36 UNN A 22 -2.115 -32.257 -11.292 1.00 -0.06 C HETATM 897 C35 UNN A 22 -3.115 -33.247 -11.354 1.00 -0.07 C HETATM 898 C34 UNN A 22 -3.149 -34.168 -12.408 1.00 -0.06 C HETATM 899 C33 UNN A 22 -2.180 -34.090 -13.402 1.00 0.07 C HETATM 900 C32 UNN A 22 -1.207 -33.120 -13.318 1.00 0.15 C HETATM 901 F1 UNN A 22 -0.286 -33.070 -14.295 1.00 -0.19 F HETATM 902 CL2 UNN A 22 -2.193 -35.196 -14.752 1.00 -0.07 CL HETATM 903 H UNN A 22 -3.919 -34.930 -12.448 1.00 0.06 H HETATM 904 H UNN A 22 -3.868 -33.297 -10.576 1.00 0.06 H HETATM 905 H UNN A 22 -2.098 -31.549 -10.472 1.00 0.05 H HETATM 906 H UNN A 22 0.194 -30.917 -13.317 1.00 0.03 H HETATM 907 C41 UNN A 22 -1.081 -28.846 -12.609 1.00 0.25 C HETATM 908 N42 UNN A 22 -0.446 -27.605 -12.443 1.00 -0.23 N HETATM 909 C43 UNN A 22 -0.697 -26.431 -13.200 1.00 0.10 C HETATM 910 C48 UNN A 22 -1.356 -26.471 -14.423 1.00 -0.04 C HETATM 911 C47 UNN A 22 -1.591 -25.264 -15.089 1.00 -0.07 C HETATM 912 C46 UNN A 22 -1.169 -24.041 -14.512 1.00 0.02 C HETATM 913 C45 UNN A 22 -0.453 -24.044 -13.298 1.00 -0.03 C HETATM 914 C44 UNN A 22 -0.248 -25.250 -12.657 1.00 0.12 C HETATM 915 O49 UNN A 22 0.396 -25.314 -11.423 1.00 -0.33 O HETATM 916 C50 UNN A 22 0.749 -24.046 -10.887 1.00 0.06 C HETATM 917 H UNN A 22 1.250 -24.184 -9.918 1.00 0.06 H HETATM 918 H UNN A 22 -0.159 -23.441 -10.747 1.00 0.06 H HETATM 919 H UNN A 22 1.429 -23.531 -11.581 1.00 0.06 H HETATM 920 H UNN A 22 -0.072 -23.121 -12.877 1.00 0.05 H HETATM 921 C51 UNN A 22 -1.533 -22.760 -15.132 1.00 0.19 C HETATM 922 O51 UNN A 22 -1.607 -21.692 -14.481 1.00 -0.39 O HETATM 923 N51 UNN A 22 -1.818 -22.740 -16.499 1.00 -0.30 N HETATM 924 H UNN A 22 -2.068 -21.881 -16.945 1.00 0.18 H HETATM 925 H UNN A 22 -1.772 -23.585 -17.032 1.00 0.18 H HETATM 926 H UNN A 22 -2.097 -25.264 -16.048 1.00 0.05 H HETATM 927 H UNN A 22 -1.679 -27.413 -14.850 1.00 0.05 H HETATM 928 H UNN A 22 0.247 -27.542 -11.725 1.00 0.23 H HETATM 929 O41 UNN A 22 -1.922 -29.038 -13.493 1.00 -0.38 O HETATM 930 H UNN A 22 -1.478 -30.111 -10.948 1.00 0.11 H HETATM 931 H UNN A 22 0.674 -28.320 -11.108 1.00 0.20 H HETATM 932 H UNN A 22 0.323 -29.317 -9.846 1.00 0.20 H HETATM 933 H UNN A 22 2.237 -29.708 -12.036 1.00 0.06 H HETATM 934 O2 UNN A 22 -0.012 -31.732 -9.239 1.00 -0.34 O CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 864 865 873 934 CONECT 865 864 866 875 894 CONECT 866 865 867 871 CONECT 867 866 868 873 CONECT 868 867 869 872 CONECT 869 868 870 871 CONECT 870 869 CONECT 871 866 869 CONECT 872 868 CONECT 873 864 867 874 CONECT 874 873 CONECT 875 865 876 892 933 CONECT 876 875 877 890 891 CONECT 877 876 878 882 886 CONECT 878 877 879 880 881 CONECT 879 878 CONECT 880 878 CONECT 881 878 CONECT 882 877 883 884 885 CONECT 883 882 CONECT 884 882 CONECT 885 882 CONECT 886 877 887 888 889 CONECT 887 886 CONECT 888 886 CONECT 889 886 CONECT 890 876 CONECT 891 876 CONECT 892 875 893 931 932 CONECT 893 892 894 907 930 CONECT 894 865 893 895 906 CONECT 895 894 896 900 CONECT 896 895 897 905 CONECT 897 896 898 904 CONECT 898 897 899 903 CONECT 899 898 900 902 CONECT 900 895 899 901 CONECT 901 900 CONECT 902 899 CONECT 903 898 CONECT 904 897 CONECT 905 896 CONECT 906 894 CONECT 907 893 908 929 CONECT 908 907 909 928 CONECT 909 908 910 914 CONECT 910 909 911 927 CONECT 911 910 912 926 CONECT 912 911 913 921 CONECT 913 912 914 920 CONECT 914 909 913 915 CONECT 915 914 916 CONECT 916 915 917 918 919 CONECT 917 916 CONECT 918 916 CONECT 919 916 CONECT 920 913 CONECT 921 912 922 923 CONECT 922 921 CONECT 923 921 924 925 CONECT 924 923 CONECT 925 923 CONECT 926 911 CONECT 927 910 CONECT 928 908 CONECT 929 907 CONECT 930 893 CONECT 931 892 CONECT 932 892 CONECT 933 875 CONECT 934 864 MASTER 0 0 0 0 0 0 0 0 933 1 75 7 END
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Structure:
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Related entries of code: 4lwv
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1ttv
RCSB PDB
PDBbind
107aa, >1TTV_1|Chain... *
4ipf
RCSB PDB
PDBbind
85aa, >4IPF_1|Chain... at 100%
4j3e
RCSB PDB
PDBbind
86aa, >4J3E_1|Chain... at 98%
4j74
RCSB PDB
PDBbind
86aa, >4J74_1|Chain... at 98%
4j7d
RCSB PDB
PDBbind
86aa, >4J7D_1|Chain... at 98%
4j7e
RCSB PDB
PDBbind
86aa, >4J7E_1|Chain... at 98%
4jrg
RCSB PDB
PDBbind
85aa, >4JRG_1|Chains... at 100%
4jsc
RCSB PDB
PDBbind
86aa, >4JSC_1|Chains... at 98%
4lwt
RCSB PDB
PDBbind
86aa, >4LWT_1|Chain... at 98%
4lwu
RCSB PDB
PDBbind
85aa, >4LWU_1|Chain... at 100%
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
4lwv
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
20W
EC.Number
E.C.6.3.2
Resolution
2.32(Å)
Affinity (Kd/Ki/IC50)
IC50=6nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) ACS MED.CHEM.LETT. Vol. 5: pp. 124-127
Ligand Properties
Formula
C
2
9
H
3
0
Cl
2
FN
4
O
4
S
Molecular Weight
620.542
Exact Mass
619.135
No. of atoms
71
No. of bonds
75
Polar Surface Area
155.37
LOGP Value
5.06 (
Computed with XLOGP3
)
7.14 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 5
Canonical SMILES
COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2sc(c1)Cl)CC(C)(C)C)C(=O)N
InChI String
InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/p+1/t19-,21-,23+,29+/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):
P56273
Entrez Gene ID
No matched NCBI Entrez Gene ID found!
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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