Browse entries in the PDBbind-CN Database
HEADER 4UIT_COMPLEX COMPND 4UIT_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 101 SER THR PRO ILE GLN GLN LEU LEU GLU HIS PHE LEU ARG SEQRES 2 A 101 GLN LEU GLN ARG LYS ASP PRO HIS GLY PHE PHE ALA PHE SEQRES 3 A 101 PRO VAL THR ASP ALA ILE ALA PRO GLY TYR SER MET ILE SEQRES 4 A 101 ILE LYS HIS PRO MET ASP PHE GLY THR MET LYS ASP LYS SEQRES 5 A 101 ILE VAL ALA ASN GLU TYR LYS SER VAL THR GLU PHE LYS SEQRES 6 A 101 ALA ASP PHE LYS LEU MET CYS ASP ASN ALA MET THR TYR SEQRES 7 A 101 ASN ARG PRO ASP THR VAL TYR TYR LYS LEU ALA LYS LYS SEQRES 8 A 101 ILE LEU HIS ALA GLY PHE LYS MET MET SER HET N A 1D 60 ATOM 1 N SER A 22 1.895 -8.199 -12.336 1.00 33.67 N ATOM 2 CA SER A 22 0.866 -7.612 -11.510 1.00 32.16 C ATOM 3 C SER A 22 -0.522 -7.740 -12.112 1.00 29.10 C ATOM 4 O SER A 22 -0.740 -7.699 -13.304 1.00 30.25 O ATOM 5 CB SER A 22 1.221 -6.184 -11.086 1.00 35.05 C ATOM 6 OG SER A 22 0.788 -5.293 -12.034 1.00 38.15 O ATOM 7 HG SER A 22 1.022 -4.373 -11.752 1.00 0.00 H ATOM 8 HN3 SER A 22 1.906 -7.726 -13.262 1.00 0.00 H ATOM 9 HN2 SER A 22 1.698 -9.212 -12.465 1.00 0.00 H ATOM 10 HN1 SER A 22 2.819 -8.081 -11.873 1.00 0.00 H ATOM 11 N THR A 23 -1.460 -8.026 -11.265 1.00 24.25 N ATOM 12 CA THR A 23 -2.775 -8.417 -11.668 1.00 21.94 C ATOM 13 C THR A 23 -3.652 -7.211 -12.041 1.00 19.73 C ATOM 14 O THR A 23 -3.292 -6.110 -11.763 1.00 19.22 O ATOM 15 CB THR A 23 -3.414 -9.116 -10.503 1.00 20.89 C ATOM 16 OG1 THR A 23 -3.501 -8.195 -9.454 1.00 20.94 O ATOM 17 CG2 THR A 23 -2.562 -10.255 -10.028 1.00 22.83 C ATOM 18 HG1 THR A 23 -2.593 -7.883 -9.214 1.00 0.00 H ATOM 19 H THR A 23 -1.247 -7.969 -10.249 1.00 0.00 H ATOM 20 N PRO A 24 -4.801 -7.456 -12.638 1.00 18.18 N ATOM 21 CA PRO A 24 -5.670 -6.330 -12.949 1.00 17.62 C ATOM 22 C PRO A 24 -6.052 -5.504 -11.710 1.00 15.77 C ATOM 23 O PRO A 24 -6.023 -4.280 -11.772 1.00 14.63 O ATOM 24 CB PRO A 24 -6.885 -7.000 -13.599 1.00 18.36 C ATOM 25 CG PRO A 24 -6.316 -8.212 -14.248 1.00 20.06 C ATOM 26 CD PRO A 24 -5.269 -8.699 -13.285 1.00 19.59 C ATOM 27 N ILE A 25 -6.380 -6.143 -10.589 1.00 15.01 N ATOM 28 CA ILE A 25 -6.705 -5.380 -9.384 1.00 14.51 C ATOM 29 C ILE A 25 -5.506 -4.558 -8.893 1.00 13.56 C ATOM 30 O ILE A 25 -5.670 -3.393 -8.524 1.00 12.44 O ATOM 31 CB ILE A 25 -7.250 -6.269 -8.254 1.00 15.04 C ATOM 32 CG1 ILE A 25 -7.729 -5.402 -7.088 1.00 15.67 C ATOM 33 CG2 ILE A 25 -6.187 -7.253 -7.792 1.00 14.81 C ATOM 34 CD1 ILE A 25 -8.621 -6.134 -6.120 1.00 15.91 C ATOM 35 H ILE A 25 -6.405 -7.183 -10.570 1.00 0.00 H ATOM 36 N GLN A 26 -4.301 -5.123 -8.912 1.00 13.33 N ATOM 37 CA GLN A 26 -3.118 -4.335 -8.539 1.00 13.24 C ATOM 38 C GLN A 26 -2.959 -3.100 -9.410 1.00 13.38 C ATOM 39 O GLN A 26 -2.670 -2.014 -8.902 1.00 12.15 O ATOM 40 CB GLN A 26 -1.847 -5.174 -8.562 1.00 14.33 C ATOM 41 CG GLN A 26 -1.761 -6.149 -7.407 1.00 14.90 C ATOM 42 CD GLN A 26 -0.618 -7.108 -7.560 1.00 16.04 C ATOM 43 OE1 GLN A 26 -0.602 -7.914 -8.491 1.00 16.95 O ATOM 44 NE2 GLN A 26 0.346 -7.036 -6.653 1.00 15.94 N ATOM 45 HE22 GLN A 26 0.286 -6.337 -5.885 1.00 0.00 H ATOM 46 HE21 GLN A 26 1.162 -7.678 -6.709 1.00 0.00 H ATOM 47 H GLN A 26 -4.197 -6.120 -9.190 1.00 0.00 H ATOM 48 N GLN A 27 -3.165 -3.248 -10.714 1.00 13.44 N ATOM 49 CA GLN A 27 -3.047 -2.119 -11.630 1.00 13.93 C ATOM 50 C GLN A 27 -4.080 -1.026 -11.331 1.00 12.37 C ATOM 51 O GLN A 27 -3.745 0.158 -11.330 1.00 12.08 O ATOM 52 CB GLN A 27 -3.208 -2.577 -13.084 1.00 16.56 C ATOM 53 CG GLN A 27 -2.094 -3.465 -13.604 1.00 19.89 C ATOM 54 CD GLN A 27 -2.374 -3.941 -15.018 1.00 23.70 C ATOM 55 OE1 GLN A 27 -2.454 -3.138 -15.944 1.00 25.77 O ATOM 56 NE2 GLN A 27 -2.529 -5.249 -15.186 1.00 27.67 N ATOM 57 HE22 GLN A 27 -2.452 -5.891 -14.371 1.00 0.00 H ATOM 58 HE21 GLN A 27 -2.727 -5.632 -16.132 1.00 0.00 H ATOM 59 H GLN A 27 -3.415 -4.186 -11.088 1.00 0.00 H ATOM 60 N LEU A 28 -5.324 -1.427 -11.091 1.00 11.42 N ATOM 61 CA LEU A 28 -6.364 -0.460 -10.738 1.00 11.33 C ATOM 62 C LEU A 28 -6.052 0.259 -9.419 1.00 10.53 C ATOM 63 O LEU A 28 -6.210 1.482 -9.325 1.00 10.30 O ATOM 64 CB LEU A 28 -7.733 -1.133 -10.656 1.00 11.71 C ATOM 65 CG LEU A 28 -8.894 -0.215 -10.255 1.00 11.80 C ATOM 66 CD1 LEU A 28 -9.074 0.946 -11.233 1.00 12.90 C ATOM 67 CD2 LEU A 28 -10.185 -1.000 -10.103 1.00 13.67 C ATOM 68 H LEU A 28 -5.561 -2.438 -11.155 1.00 0.00 H ATOM 69 N LEU A 29 -5.638 -0.501 -8.407 1.00 10.00 N ATOM 70 CA LEU A 29 -5.344 0.099 -7.111 1.00 9.60 C ATOM 71 C LEU A 29 -4.140 1.031 -7.193 1.00 9.60 C ATOM 72 O LEU A 29 -4.146 2.079 -6.527 1.00 9.02 O ATOM 73 CB LEU A 29 -5.153 -0.978 -6.041 1.00 9.71 C ATOM 74 CG LEU A 29 -6.407 -1.831 -5.804 1.00 10.12 C ATOM 75 CD1 LEU A 29 -6.181 -2.792 -4.638 1.00 10.67 C ATOM 76 CD2 LEU A 29 -7.663 -0.987 -5.576 1.00 10.80 C ATOM 77 H LEU A 29 -5.524 -1.526 -8.541 1.00 0.00 H ATOM 78 N GLU A 30 -3.119 0.695 -7.992 1.00 10.30 N ATOM 79 CA GLU A 30 -1.998 1.604 -8.220 1.00 10.69 C ATOM 80 C GLU A 30 -2.485 2.924 -8.820 1.00 10.59 C ATOM 81 O GLU A 30 -2.015 4.015 -8.449 1.00 10.73 O ATOM 82 CB GLU A 30 -0.972 0.958 -9.153 1.00 11.47 C ATOM 83 CG GLU A 30 -0.239 -0.212 -8.311 1.00 13.87 C ATOM 84 CD GLU A 30 1.253 -0.323 -8.521 1.00 16.61 C ATOM 85 OE1 GLU A 30 1.724 -0.055 -9.649 1.00 19.43 O ATOM 86 OE2 GLU A 30 1.945 -0.711 -7.549 1.00 17.32 O ATOM 87 H GLU A 30 -3.124 -0.233 -8.461 1.00 0.00 H ATOM 88 N HIS A 31 -3.432 2.825 -9.755 1.00 10.65 N ATOM 89 CA HIS A 31 -4.028 4.012 -10.376 1.00 11.17 C ATOM 90 C HIS A 31 -4.779 4.848 -9.357 1.00 10.14 C ATOM 91 O HIS A 31 -4.561 6.056 -9.263 1.00 10.33 O ATOM 92 CB HIS A 31 -4.918 3.605 -11.562 1.00 12.39 C ATOM 93 CG HIS A 31 -5.827 4.700 -12.035 1.00 13.31 C ATOM 94 ND1 HIS A 31 -5.379 5.761 -12.732 1.00 14.33 N ATOM 95 CD2 HIS A 31 -7.193 4.880 -11.867 1.00 14.53 C ATOM 96 CE1 HIS A 31 -6.416 6.579 -13.001 1.00 14.65 C ATOM 97 NE2 HIS A 31 -7.523 6.039 -12.475 1.00 15.22 N ATOM 98 H HIS A 31 -3.756 1.882 -10.051 1.00 0.00 H ATOM 99 N PHE A 32 -5.674 4.222 -8.593 1.00 9.55 N ATOM 100 CA PHE A 32 -6.396 4.946 -7.543 1.00 9.68 C ATOM 101 C PHE A 32 -5.433 5.600 -6.548 1.00 9.16 C ATOM 102 O PHE A 32 -5.625 6.753 -6.167 1.00 9.23 O ATOM 103 CB PHE A 32 -7.323 4.015 -6.759 1.00 10.02 C ATOM 104 CG PHE A 32 -8.598 3.620 -7.471 1.00 11.01 C ATOM 105 CD1 PHE A 32 -9.130 4.346 -8.538 1.00 11.73 C ATOM 106 CD2 PHE A 32 -9.298 2.513 -7.022 1.00 11.72 C ATOM 107 CE1 PHE A 32 -10.328 3.954 -9.138 1.00 12.65 C ATOM 108 CE2 PHE A 32 -10.485 2.128 -7.616 1.00 13.07 C ATOM 109 CZ PHE A 32 -11.000 2.854 -8.663 1.00 13.10 C ATOM 110 H PHE A 32 -5.862 3.210 -8.743 1.00 0.00 H ATOM 111 N LEU A 33 -4.398 4.876 -6.129 1.00 8.77 N ATOM 112 CA LEU A 33 -3.477 5.413 -5.131 1.00 9.02 C ATOM 113 C LEU A 33 -2.729 6.636 -5.662 1.00 9.20 C ATOM 114 O LEU A 33 -2.580 7.637 -4.966 1.00 8.85 O ATOM 115 CB LEU A 33 -2.505 4.330 -4.650 1.00 9.55 C ATOM 116 CG LEU A 33 -1.561 4.749 -3.510 1.00 9.86 C ATOM 117 CD1 LEU A 33 -2.313 5.246 -2.279 1.00 10.59 C ATOM 118 CD2 LEU A 33 -0.637 3.591 -3.150 1.00 10.97 C ATOM 119 H LEU A 33 -4.244 3.922 -6.514 1.00 0.00 H ATOM 120 N ARG A 34 -2.276 6.577 -6.910 1.00 9.49 N ATOM 121 CA ARG A 34 -1.642 7.750 -7.529 1.00 10.79 C ATOM 122 C ARG A 34 -2.576 8.963 -7.501 1.00 10.24 C ATOM 123 O ARG A 34 -2.170 10.086 -7.167 1.00 10.81 O ATOM 124 CB ARG A 34 -1.261 7.459 -8.989 1.00 13.29 C ATOM 125 CG ARG A 34 0.029 6.678 -9.193 1.00 15.06 C ATOM 126 CD ARG A 34 0.482 6.643 -10.661 1.00 16.77 C ATOM 127 NE ARG A 34 -0.449 5.921 -11.539 1.00 17.44 N ATOM 128 CZ ARG A 34 -0.437 4.611 -11.770 1.00 17.64 C ATOM 129 NH1 ARG A 34 0.457 3.822 -11.186 1.00 19.22 N ATOM 130 NH2 ARG A 34 -1.327 4.076 -12.601 1.00 19.27 N ATOM 131 HE ARG A 34 -1.180 6.482 -12.021 1.00 0.00 H ATOM 132 HH12 ARG A 34 0.452 2.800 -11.378 1.00 0.00 H ATOM 133 HH11 ARG A 34 1.162 4.226 -10.537 1.00 0.00 H ATOM 134 HH22 ARG A 34 -1.319 3.052 -12.783 1.00 0.00 H ATOM 135 HH21 ARG A 34 -2.031 4.682 -13.069 1.00 0.00 H ATOM 136 H ARG A 34 -2.371 5.695 -7.453 1.00 0.00 H ATOM 137 N GLN A 35 -3.825 8.750 -7.893 1.00 10.76 N ATOM 138 CA GLN A 35 -4.793 9.841 -7.926 1.00 11.71 C ATOM 139 C GLN A 35 -5.113 10.382 -6.519 1.00 10.83 C ATOM 140 O GLN A 35 -5.236 11.598 -6.328 1.00 12.13 O ATOM 141 CB GLN A 35 -6.063 9.400 -8.672 1.00 13.22 C ATOM 142 CG GLN A 35 -5.831 9.069 -10.143 1.00 15.40 C ATOM 143 CD GLN A 35 -5.060 10.156 -10.870 1.00 18.25 C ATOM 144 OE1 GLN A 35 -5.446 11.318 -10.840 1.00 20.21 O ATOM 145 NE2 GLN A 35 -3.953 9.786 -11.493 1.00 21.25 N ATOM 146 HE22 GLN A 35 -3.665 8.787 -11.492 1.00 0.00 H ATOM 147 HE21 GLN A 35 -3.371 10.494 -11.984 1.00 0.00 H ATOM 148 H GLN A 35 -4.118 7.794 -8.180 1.00 0.00 H ATOM 149 N LEU A 36 -5.212 9.497 -5.526 1.00 9.68 N ATOM 150 CA LEU A 36 -5.456 9.929 -4.151 1.00 9.38 C ATOM 151 C LEU A 36 -4.275 10.721 -3.587 1.00 9.01 C ATOM 152 O LEU A 36 -4.471 11.753 -2.943 1.00 9.13 O ATOM 153 CB LEU A 36 -5.750 8.737 -3.242 1.00 9.10 C ATOM 154 CG LEU A 36 -7.062 7.998 -3.516 1.00 9.46 C ATOM 155 CD1 LEU A 36 -7.113 6.711 -2.693 1.00 10.15 C ATOM 156 CD2 LEU A 36 -8.288 8.867 -3.252 1.00 9.97 C ATOM 157 H LEU A 36 -5.114 8.483 -5.733 1.00 0.00 H ATOM 158 N GLN A 37 -3.050 10.271 -3.858 1.00 9.08 N ATOM 159 CA GLN A 37 -1.866 10.953 -3.322 1.00 10.13 C ATOM 160 C GLN A 37 -1.656 12.334 -3.911 1.00 10.31 C ATOM 161 O GLN A 37 -1.104 13.209 -3.253 1.00 10.94 O ATOM 162 CB GLN A 37 -0.589 10.127 -3.472 1.00 11.12 C ATOM 163 CG GLN A 37 -0.581 8.909 -2.585 1.00 11.62 C ATOM 164 CD GLN A 37 0.816 8.408 -2.232 1.00 12.01 C ATOM 165 OE1 GLN A 37 1.241 7.414 -2.780 1.00 13.54 O ATOM 166 NE2 GLN A 37 1.493 9.054 -1.270 1.00 11.83 N ATOM 167 HE22 GLN A 37 1.086 9.904 -0.829 1.00 0.00 H ATOM 168 HE21 GLN A 37 2.424 8.705 -0.965 1.00 0.00 H ATOM 169 H GLN A 37 -2.932 9.428 -4.455 1.00 0.00 H ATOM 170 N ARG A 38 -2.121 12.556 -5.134 1.00 10.76 N ATOM 171 CA ARG A 38 -2.102 13.906 -5.730 1.00 12.09 C ATOM 172 C ARG A 38 -2.901 14.911 -4.903 1.00 11.23 C ATOM 173 O ARG A 38 -2.644 16.123 -4.958 1.00 12.42 O ATOM 174 CB ARG A 38 -2.670 13.881 -7.158 1.00 14.83 C ATOM 175 CG ARG A 38 -1.753 13.239 -8.184 1.00 17.86 C ATOM 176 CD ARG A 38 -2.421 13.142 -9.550 1.00 21.79 C ATOM 177 NE ARG A 38 -2.820 14.458 -10.048 1.00 25.10 N ATOM 178 CZ ARG A 38 -3.626 14.672 -11.089 1.00 29.22 C ATOM 179 NH1 ARG A 38 -4.146 13.659 -11.780 1.00 30.35 N ATOM 180 NH2 ARG A 38 -3.913 15.921 -11.445 1.00 31.42 N ATOM 181 HE ARG A 38 -2.446 15.292 -9.552 1.00 0.00 H ATOM 182 HH12 ARG A 38 -4.772 13.848 -12.588 1.00 0.00 H ATOM 183 HH11 ARG A 38 -3.926 12.679 -11.511 1.00 0.00 H ATOM 184 HH22 ARG A 38 -4.540 16.100 -12.255 1.00 0.00 H ATOM 185 HH21 ARG A 38 -3.510 16.719 -10.913 1.00 0.00 H ATOM 186 H ARG A 38 -2.507 11.762 -5.684 1.00 0.00 H ATOM 187 N LYS A 39 -3.869 14.423 -4.138 1.00 10.40 N ATOM 188 CA LYS A 39 -4.676 15.291 -3.289 1.00 10.33 C ATOM 189 C LYS A 39 -3.991 15.666 -1.961 1.00 9.65 C ATOM 190 O LYS A 39 -4.544 16.440 -1.181 1.00 10.52 O ATOM 191 CB LYS A 39 -6.032 14.633 -3.004 1.00 10.39 C ATOM 192 CG LYS A 39 -6.816 14.182 -4.239 1.00 11.75 C ATOM 193 CD LYS A 39 -8.188 13.634 -3.854 1.00 13.34 C ATOM 194 CE LYS A 39 -8.973 13.080 -5.029 1.00 15.82 C ATOM 195 NZ LYS A 39 -9.299 14.169 -5.980 1.00 18.77 N ATOM 196 HZ1 LYS A 39 -9.870 14.891 -5.496 1.00 0.00 H ATOM 197 HZ2 LYS A 39 -8.418 14.599 -6.328 1.00 0.00 H ATOM 198 HZ3 LYS A 39 -9.836 13.779 -6.781 1.00 0.00 H ATOM 199 H LYS A 39 -4.056 13.400 -4.144 1.00 0.00 H ATOM 200 N ASP A 40 -2.800 15.110 -1.721 1.00 9.01 N ATOM 201 CA ASP A 40 -2.009 15.370 -0.512 1.00 8.79 C ATOM 202 C ASP A 40 -0.606 15.836 -0.924 1.00 9.20 C ATOM 203 O ASP A 40 0.390 15.124 -0.726 1.00 9.07 O ATOM 204 CB ASP A 40 -1.943 14.081 0.323 1.00 8.47 C ATOM 205 CG ASP A 40 -1.058 14.191 1.554 1.00 8.42 C ATOM 206 OD1 ASP A 40 -0.920 15.270 2.170 1.00 8.94 O ATOM 207 OD2 ASP A 40 -0.472 13.125 1.890 1.00 8.44 O ATOM 208 H ASP A 40 -2.412 14.456 -2.431 1.00 0.00 H ATOM 209 N PRO A 41 -0.505 17.042 -1.528 1.00 9.31 N ATOM 210 CA PRO A 41 0.790 17.490 -2.053 1.00 9.75 C ATOM 211 C PRO A 41 1.873 17.704 -0.988 1.00 9.75 C ATOM 212 O PRO A 41 3.055 17.618 -1.311 1.00 11.06 O ATOM 213 CB PRO A 41 0.447 18.798 -2.787 1.00 10.34 C ATOM 214 CG PRO A 41 -0.816 19.249 -2.155 1.00 10.33 C ATOM 215 CD PRO A 41 -1.583 17.992 -1.849 1.00 9.81 C ATOM 216 N HIS A 42 1.492 17.989 0.250 1.00 9.38 N ATOM 217 CA HIS A 42 2.473 18.101 1.333 1.00 10.04 C ATOM 218 C HIS A 42 2.956 16.763 1.851 1.00 10.04 C ATOM 219 O HIS A 42 3.915 16.718 2.636 1.00 11.79 O ATOM 220 CB HIS A 42 1.914 18.895 2.505 1.00 10.48 C ATOM 221 CG HIS A 42 1.633 20.348 2.192 1.00 10.96 C ATOM 222 ND1 HIS A 42 2.618 21.271 2.081 1.00 12.11 N ATOM 223 CD2 HIS A 42 0.434 21.021 1.999 1.00 10.75 C ATOM 224 CE1 HIS A 42 2.063 22.470 1.829 1.00 11.71 C ATOM 225 NE2 HIS A 42 0.737 22.319 1.772 1.00 11.50 N ATOM 226 H HIS A 42 0.483 18.135 0.455 1.00 0.00 H ATOM 227 N GLY A 43 2.297 15.669 1.477 1.00 9.14 N ATOM 228 CA GLY A 43 2.660 14.346 1.967 1.00 8.56 C ATOM 229 C GLY A 43 2.358 14.131 3.435 1.00 8.12 C ATOM 230 O GLY A 43 3.048 13.343 4.114 1.00 8.48 O ATOM 231 H GLY A 43 1.500 15.761 0.816 1.00 0.00 H ATOM 232 N PHE A 44 1.312 14.774 3.955 1.00 7.82 N ATOM 233 CA PHE A 44 0.932 14.542 5.340 1.00 8.47 C ATOM 234 C PHE A 44 0.545 13.081 5.615 1.00 7.96 C ATOM 235 O PHE A 44 0.689 12.591 6.739 1.00 8.15 O ATOM 236 CB PHE A 44 -0.252 15.428 5.741 1.00 9.58 C ATOM 237 CG PHE A 44 0.019 16.920 5.713 1.00 10.69 C ATOM 238 CD1 PHE A 44 1.220 17.465 6.149 1.00 11.68 C ATOM 239 CD2 PHE A 44 -0.970 17.779 5.274 1.00 11.78 C ATOM 240 CE1 PHE A 44 1.421 18.839 6.133 1.00 13.12 C ATOM 241 CE2 PHE A 44 -0.777 19.140 5.257 1.00 12.54 C ATOM 242 CZ PHE A 44 0.418 19.670 5.679 1.00 13.14 C ATOM 243 H PHE A 44 0.768 15.441 3.371 1.00 0.00 H ATOM 244 N PHE A 45 0.047 12.402 4.587 1.00 7.60 N ATOM 245 CA PHE A 45 -0.431 11.027 4.655 1.00 7.19 C ATOM 246 C PHE A 45 0.502 10.027 3.947 1.00 6.77 C ATOM 247 O PHE A 45 0.148 8.870 3.755 1.00 6.87 O ATOM 248 CB PHE A 45 -1.850 10.944 4.060 1.00 8.20 C ATOM 249 CG PHE A 45 -2.859 11.723 4.856 1.00 9.11 C ATOM 250 CD1 PHE A 45 -3.311 11.231 6.061 1.00 10.13 C ATOM 251 CD2 PHE A 45 -3.336 12.954 4.421 1.00 10.33 C ATOM 252 CE1 PHE A 45 -4.219 11.947 6.829 1.00 11.45 C ATOM 253 CE2 PHE A 45 -4.241 13.684 5.183 1.00 10.86 C ATOM 254 CZ PHE A 45 -4.673 13.181 6.395 1.00 11.58 C ATOM 255 H PHE A 45 -0.005 12.886 3.668 1.00 0.00 H ATOM 256 N ALA A 46 1.694 10.480 3.558 1.00 6.60 N ATOM 257 CA ALA A 46 2.633 9.646 2.796 1.00 6.80 C ATOM 258 C ALA A 46 3.232 8.484 3.583 1.00 6.89 C ATOM 259 O ALA A 46 3.538 7.464 2.994 1.00 7.24 O ATOM 260 CB ALA A 46 3.746 10.509 2.223 1.00 7.60 C ATOM 261 H ALA A 46 1.967 11.453 3.801 1.00 0.00 H ATOM 262 N PHE A 47 3.443 8.670 4.882 1.00 6.58 N ATOM 263 CA PHE A 47 4.173 7.703 5.713 1.00 7.27 C ATOM 264 C PHE A 47 3.480 7.566 7.058 1.00 7.38 C ATOM 265 O PHE A 47 2.694 8.431 7.443 1.00 7.52 O ATOM 266 CB PHE A 47 5.608 8.186 5.949 1.00 7.76 C ATOM 267 CG PHE A 47 6.396 8.397 4.671 1.00 8.08 C ATOM 268 CD1 PHE A 47 6.847 7.315 3.932 1.00 9.16 C ATOM 269 CD2 PHE A 47 6.678 9.671 4.210 1.00 8.40 C ATOM 270 CE1 PHE A 47 7.565 7.507 2.755 1.00 9.30 C ATOM 271 CE2 PHE A 47 7.385 9.859 3.034 1.00 8.99 C ATOM 272 CZ PHE A 47 7.821 8.791 2.312 1.00 8.88 C ATOM 273 H PHE A 47 3.077 9.535 5.328 1.00 0.00 H ATOM 274 N PRO A 48 3.722 6.455 7.785 1.00 7.94 N ATOM 275 CA PRO A 48 3.092 6.331 9.106 1.00 8.67 C ATOM 276 C PRO A 48 3.375 7.517 10.009 1.00 9.24 C ATOM 277 O PRO A 48 4.488 8.019 10.032 1.00 9.34 O ATOM 278 CB PRO A 48 3.729 5.054 9.676 1.00 9.26 C ATOM 279 CG PRO A 48 4.116 4.261 8.470 1.00 9.25 C ATOM 280 CD PRO A 48 4.548 5.280 7.452 1.00 8.55 C ATOM 281 N VAL A 49 2.375 7.949 10.763 1.00 9.97 N ATOM 282 CA VAL A 49 2.566 9.012 11.749 1.00 11.48 C ATOM 283 C VAL A 49 3.425 8.471 12.885 1.00 13.58 C ATOM 284 O VAL A 49 3.110 7.449 13.455 1.00 14.25 O ATOM 285 CB VAL A 49 1.222 9.514 12.318 1.00 11.26 C ATOM 286 CG1 VAL A 49 1.449 10.613 13.352 1.00 11.74 C ATOM 287 CG2 VAL A 49 0.318 10.007 11.190 1.00 11.22 C ATOM 288 H VAL A 49 1.433 7.523 10.651 1.00 0.00 H ATOM 289 N THR A 50 4.529 9.142 13.177 1.00 14.38 N ATOM 290 CA THR A 50 5.396 8.735 14.291 1.00 16.24 C ATOM 291 C THR A 50 4.984 9.458 15.581 1.00 17.07 C ATOM 292 O THR A 50 4.464 10.563 15.539 1.00 16.91 O ATOM 293 CB THR A 50 6.875 9.044 13.991 1.00 17.78 C ATOM 294 OG1 THR A 50 7.045 10.459 13.891 1.00 18.79 O ATOM 295 CG2 THR A 50 7.318 8.394 12.689 1.00 18.04 C ATOM 296 HG1 THR A 50 7.994 10.663 13.698 1.00 0.00 H ATOM 297 H THR A 50 4.787 9.973 12.607 1.00 0.00 H ATOM 298 N ASP A 51 5.231 8.839 16.734 1.00 20.32 N ATOM 299 CA ASP A 51 4.919 9.489 18.018 1.00 21.52 C ATOM 300 C ASP A 51 5.755 10.761 18.238 1.00 22.73 C ATOM 301 O ASP A 51 5.286 11.715 18.864 1.00 22.54 O ATOM 302 CB ASP A 51 5.094 8.511 19.186 1.00 22.34 C ATOM 303 CG ASP A 51 3.990 7.460 19.251 1.00 21.66 C ATOM 304 OD1 ASP A 51 3.051 7.500 18.427 1.00 20.21 O ATOM 305 OD2 ASP A 51 4.048 6.579 20.130 1.00 21.95 O ATOM 306 H ASP A 51 5.649 7.887 16.728 1.00 0.00 H ATOM 307 N ALA A 52 6.966 10.789 17.682 1.00 23.98 N ATOM 308 CA ALA A 52 7.811 11.987 17.722 1.00 25.39 C ATOM 309 C ALA A 52 7.138 13.200 17.070 1.00 27.09 C ATOM 310 O ALA A 52 7.214 14.310 17.607 1.00 29.58 O ATOM 311 CB ALA A 52 9.149 11.709 17.063 1.00 25.74 C ATOM 312 H ALA A 52 7.322 9.936 17.206 1.00 0.00 H ATOM 313 N ILE A 53 6.474 12.989 15.927 1.00 25.79 N ATOM 314 CA ILE A 53 5.758 14.052 15.216 1.00 25.61 C ATOM 315 C ILE A 53 4.380 14.335 15.841 1.00 25.34 C ATOM 316 O ILE A 53 3.897 15.469 15.818 1.00 27.54 O ATOM 317 CB ILE A 53 5.572 13.697 13.719 1.00 25.25 C ATOM 318 CG1 ILE A 53 6.923 13.552 13.011 1.00 24.82 C ATOM 319 CG2 ILE A 53 4.773 14.774 13.003 1.00 25.87 C ATOM 320 CD1 ILE A 53 6.813 13.041 11.588 1.00 24.71 C ATOM 321 H ILE A 53 6.466 12.029 15.526 1.00 0.00 H ATOM 322 N ALA A 54 3.741 13.295 16.387 1.00 23.25 N ATOM 323 CA ALA A 54 2.389 13.406 16.959 1.00 21.62 C ATOM 324 C ALA A 54 2.318 12.744 18.342 1.00 21.90 C ATOM 325 O ALA A 54 2.089 11.535 18.450 1.00 20.69 O ATOM 326 CB ALA A 54 1.369 12.785 16.017 1.00 21.17 C ATOM 327 H ALA A 54 4.218 12.371 16.408 1.00 0.00 H ATOM 328 N PRO A 55 2.523 13.536 19.412 1.00 21.38 N ATOM 329 CA PRO A 55 2.571 12.989 20.768 1.00 20.49 C ATOM 330 C PRO A 55 1.428 12.039 21.130 1.00 19.41 C ATOM 331 O PRO A 55 0.239 12.358 20.927 1.00 20.28 O ATOM 332 CB PRO A 55 2.522 14.243 21.645 1.00 20.44 C ATOM 333 CG PRO A 55 3.211 15.267 20.828 1.00 21.14 C ATOM 334 CD PRO A 55 2.782 14.989 19.409 1.00 21.25 C ATOM 335 N GLY A 56 1.801 10.866 21.627 1.00 19.16 N ATOM 336 CA GLY A 56 0.849 9.851 22.070 1.00 18.60 C ATOM 337 C GLY A 56 0.075 9.102 20.984 1.00 17.36 C ATOM 338 O GLY A 56 -0.840 8.339 21.295 1.00 17.28 O ATOM 339 H GLY A 56 2.818 10.660 21.704 1.00 0.00 H ATOM 340 N TYR A 57 0.452 9.287 19.720 1.00 16.10 N ATOM 341 CA TYR A 57 -0.378 8.827 18.601 1.00 14.72 C ATOM 342 C TYR A 57 -0.694 7.330 18.686 1.00 15.33 C ATOM 343 O TYR A 57 -1.858 6.936 18.571 1.00 15.17 O ATOM 344 CB TYR A 57 0.294 9.173 17.270 1.00 13.43 C ATOM 345 CG TYR A 57 -0.615 8.978 16.079 1.00 12.11 C ATOM 346 CD1 TYR A 57 -1.426 10.011 15.638 1.00 11.87 C ATOM 347 CD2 TYR A 57 -0.671 7.755 15.396 1.00 10.94 C ATOM 348 CE1 TYR A 57 -2.263 9.849 14.548 1.00 11.52 C ATOM 349 CE2 TYR A 57 -1.524 7.581 14.318 1.00 10.92 C ATOM 350 CZ TYR A 57 -2.320 8.627 13.909 1.00 10.88 C ATOM 351 OH TYR A 57 -3.164 8.455 12.824 1.00 10.50 O ATOM 352 HH TYR A 57 -3.664 9.294 12.660 1.00 0.00 H ATOM 353 H TYR A 57 1.353 9.767 19.522 1.00 0.00 H ATOM 354 N SER A 58 0.332 6.507 18.902 1.00 16.05 N ATOM 355 CA SER A 58 0.169 5.045 18.911 1.00 17.86 C ATOM 356 C SER A 58 -0.689 4.521 20.065 1.00 20.10 C ATOM 357 O SER A 58 -1.192 3.398 20.012 1.00 21.74 O ATOM 358 CB SER A 58 1.534 4.347 18.918 1.00 17.75 C ATOM 359 OG SER A 58 2.239 4.571 20.136 1.00 19.44 O ATOM 360 HG SER A 58 2.386 5.543 20.257 1.00 0.00 H ATOM 361 H SER A 58 1.276 6.910 19.069 1.00 0.00 H ATOM 362 N MET A 59 -0.850 5.334 21.103 1.00 20.89 N ATOM 363 CA MET A 59 -1.672 4.960 22.251 1.00 22.55 C ATOM 364 C MET A 59 -3.137 5.382 22.094 1.00 23.04 C ATOM 365 O MET A 59 -3.994 4.951 22.863 1.00 26.29 O ATOM 366 CB MET A 59 -1.065 5.551 23.525 1.00 24.27 C ATOM 367 CG MET A 59 0.298 4.963 23.865 1.00 25.77 C ATOM 368 SD MET A 59 1.199 5.895 25.117 1.00 27.59 S ATOM 369 CE MET A 59 1.988 7.117 24.081 1.00 30.49 C ATOM 370 H MET A 59 -0.379 6.261 21.098 1.00 0.00 H ATOM 371 N ILE A 60 -3.414 6.211 21.086 1.00 20.54 N ATOM 372 CA ILE A 60 -4.768 6.689 20.779 1.00 19.95 C ATOM 373 C ILE A 60 -5.351 5.979 19.546 1.00 18.59 C ATOM 374 O ILE A 60 -6.524 5.625 19.519 1.00 19.81 O ATOM 375 CB ILE A 60 -4.766 8.217 20.541 1.00 20.57 C ATOM 376 CG1 ILE A 60 -4.442 8.962 21.843 1.00 22.36 C ATOM 377 CG2 ILE A 60 -6.107 8.692 19.993 1.00 20.89 C ATOM 378 CD1 ILE A 60 -4.104 10.423 21.650 1.00 23.38 C ATOM 379 H ILE A 60 -2.629 6.536 20.486 1.00 0.00 H ATOM 380 N ILE A 61 -4.524 5.788 18.521 1.00 16.19 N ATOM 381 CA ILE A 61 -4.969 5.222 17.259 1.00 15.08 C ATOM 382 C ILE A 61 -4.519 3.769 17.217 1.00 15.38 C ATOM 383 O ILE A 61 -3.327 3.475 17.136 1.00 16.94 O ATOM 384 CB ILE A 61 -4.401 6.039 16.079 1.00 13.36 C ATOM 385 CG1 ILE A 61 -4.965 7.469 16.080 1.00 12.82 C ATOM 386 CG2 ILE A 61 -4.686 5.360 14.739 1.00 12.64 C ATOM 387 CD1 ILE A 61 -6.469 7.558 15.953 1.00 14.04 C ATOM 388 H ILE A 61 -3.524 6.053 18.627 1.00 0.00 H ATOM 389 N LYS A 62 -5.491 2.872 17.285 1.00 15.83 N ATOM 390 CA LYS A 62 -5.211 1.449 17.429 1.00 17.69 C ATOM 391 C LYS A 62 -4.815 0.760 16.116 1.00 15.23 C ATOM 392 O LYS A 62 -4.073 -0.215 16.135 1.00 15.44 O ATOM 393 CB LYS A 62 -6.425 0.757 18.056 1.00 20.94 C ATOM 394 CG LYS A 62 -6.752 1.250 19.464 1.00 24.76 C ATOM 395 CD LYS A 62 -5.727 0.792 20.497 1.00 28.23 C ATOM 396 CE LYS A 62 -4.679 1.853 20.810 1.00 29.89 C ATOM 397 NZ LYS A 62 -3.484 1.275 21.487 1.00 33.70 N ATOM 398 HZ1 LYS A 62 -3.775 0.831 22.381 1.00 0.00 H ATOM 399 HZ2 LYS A 62 -3.049 0.560 20.869 1.00 0.00 H ATOM 400 HZ3 LYS A 62 -2.797 2.032 21.681 1.00 0.00 H ATOM 401 H LYS A 62 -6.479 3.191 17.234 1.00 0.00 H ATOM 402 N HIS A 63 -5.302 1.279 14.984 1.00 12.96 N ATOM 403 CA HIS A 63 -5.046 0.711 13.662 1.00 12.91 C ATOM 404 C HIS A 63 -4.570 1.781 12.716 1.00 11.06 C ATOM 405 O HIS A 63 -5.351 2.281 11.884 1.00 10.27 O ATOM 406 CB HIS A 63 -6.310 0.043 13.137 1.00 14.88 C ATOM 407 CG HIS A 63 -6.748 -1.130 13.978 1.00 18.42 C ATOM 408 ND1 HIS A 63 -7.839 -1.091 14.772 1.00 20.92 N ATOM 409 CD2 HIS A 63 -6.158 -2.373 14.179 1.00 19.75 C ATOM 410 CE1 HIS A 63 -7.959 -2.265 15.429 1.00 21.53 C ATOM 411 NE2 HIS A 63 -6.933 -3.049 15.069 1.00 21.57 N ATOM 412 H HIS A 63 -5.894 2.132 15.048 1.00 0.00 H ATOM 413 N PRO A 64 -3.288 2.172 12.827 1.00 9.91 N ATOM 414 CA PRO A 64 -2.745 3.216 11.946 1.00 9.49 C ATOM 415 C PRO A 64 -2.763 2.832 10.471 1.00 8.84 C ATOM 416 O PRO A 64 -2.661 1.662 10.121 1.00 9.42 O ATOM 417 CB PRO A 64 -1.295 3.369 12.432 1.00 9.80 C ATOM 418 CG PRO A 64 -1.309 2.919 13.852 1.00 10.29 C ATOM 419 CD PRO A 64 -2.323 1.806 13.889 1.00 10.54 C ATOM 420 N MET A 65 -2.891 3.831 9.602 1.00 8.19 N ATOM 421 CA MET A 65 -2.822 3.596 8.167 1.00 7.59 C ATOM 422 C MET A 65 -2.302 4.852 7.494 1.00 7.20 C ATOM 423 O MET A 65 -2.472 5.959 8.003 1.00 7.45 O ATOM 424 CB MET A 65 -4.192 3.189 7.607 1.00 7.72 C ATOM 425 CG MET A 65 -4.224 2.720 6.162 1.00 8.25 C ATOM 426 SD MET A 65 -3.003 1.469 5.713 1.00 8.86 S ATOM 427 CE MET A 65 -3.355 0.118 6.857 1.00 10.01 C ATOM 428 H MET A 65 -3.043 4.798 9.954 1.00 0.00 H ATOM 429 N ASP A 66 -1.675 4.663 6.336 1.00 7.06 N ATOM 430 CA ASP A 66 -1.099 5.756 5.549 1.00 6.84 C ATOM 431 C ASP A 66 -0.929 5.266 4.113 1.00 6.33 C ATOM 432 O ASP A 66 -0.960 4.055 3.865 1.00 6.46 O ATOM 433 CB ASP A 66 0.253 6.179 6.111 1.00 7.76 C ATOM 434 CG ASP A 66 1.279 5.087 5.987 1.00 8.58 C ATOM 435 OD1 ASP A 66 1.248 4.156 6.844 1.00 9.09 O ATOM 436 OD2 ASP A 66 2.075 5.110 5.021 1.00 8.52 O ATOM 437 H ASP A 66 -1.590 3.693 5.972 1.00 0.00 H ATOM 438 N PHE A 67 -0.695 6.202 3.193 1.00 6.32 N ATOM 439 CA PHE A 67 -0.561 5.867 1.785 1.00 6.70 C ATOM 440 C PHE A 67 0.657 4.978 1.473 1.00 7.26 C ATOM 441 O PHE A 67 0.607 4.170 0.549 1.00 7.50 O ATOM 442 CB PHE A 67 -0.410 7.134 0.942 1.00 7.23 C ATOM 443 CG PHE A 67 -1.682 7.932 0.723 1.00 7.57 C ATOM 444 CD1 PHE A 67 -2.889 7.341 0.356 1.00 7.76 C ATOM 445 CD2 PHE A 67 -1.621 9.313 0.773 1.00 8.03 C ATOM 446 CE1 PHE A 67 -4.002 8.133 0.067 1.00 8.11 C ATOM 447 CE2 PHE A 67 -2.724 10.094 0.491 1.00 8.31 C ATOM 448 CZ PHE A 67 -3.916 9.504 0.140 1.00 8.64 C ATOM 449 H PHE A 67 -0.606 7.195 3.490 1.00 0.00 H ATOM 450 N GLY A 68 1.757 5.130 2.218 1.00 7.74 N ATOM 451 CA GLY A 68 2.943 4.293 2.033 1.00 8.08 C ATOM 452 C GLY A 68 2.682 2.830 2.353 1.00 8.14 C ATOM 453 O GLY A 68 3.063 1.934 1.595 1.00 8.63 O ATOM 454 H GLY A 68 1.770 5.866 2.952 1.00 0.00 H ATOM 455 N THR A 69 2.020 2.589 3.480 1.00 7.87 N ATOM 456 CA THR A 69 1.593 1.253 3.869 1.00 8.47 C ATOM 457 C THR A 69 0.634 0.682 2.818 1.00 7.97 C ATOM 458 O THR A 69 0.756 -0.481 2.443 1.00 7.98 O ATOM 459 CB THR A 69 0.948 1.277 5.264 1.00 9.18 C ATOM 460 OG1 THR A 69 1.914 1.777 6.205 1.00 10.65 O ATOM 461 CG2 THR A 69 0.455 -0.105 5.690 1.00 9.74 C ATOM 462 HG1 THR A 69 2.707 1.184 6.209 1.00 0.00 H ATOM 463 H THR A 69 1.798 3.387 4.109 1.00 0.00 H ATOM 464 N MET A 70 -0.300 1.500 2.309 1.00 7.44 N ATOM 465 CA MET A 70 -1.212 1.041 1.249 1.00 7.41 C ATOM 466 C MET A 70 -0.463 0.598 -0.004 1.00 7.31 C ATOM 467 O MET A 70 -0.787 -0.435 -0.588 1.00 7.68 O ATOM 468 CB MET A 70 -2.275 2.102 0.924 1.00 7.23 C ATOM 469 CG MET A 70 -3.236 2.352 2.089 1.00 7.73 C ATOM 470 SD MET A 70 -4.242 3.838 1.959 1.00 10.36 S ATOM 471 CE MET A 70 -5.256 3.511 0.541 1.00 13.94 C ATOM 472 H MET A 70 -0.381 2.472 2.669 1.00 0.00 H ATOM 473 N LYS A 71 0.524 1.390 -0.422 1.00 7.84 N ATOM 474 CA LYS A 71 1.385 1.004 -1.555 1.00 8.77 C ATOM 475 C LYS A 71 2.029 -0.373 -1.331 1.00 8.66 C ATOM 476 O LYS A 71 2.000 -1.248 -2.202 1.00 9.05 O ATOM 477 CB LYS A 71 2.475 2.055 -1.781 1.00 10.03 C ATOM 478 CG LYS A 71 3.524 1.699 -2.824 1.00 13.08 C ATOM 479 CD LYS A 71 2.975 1.645 -4.224 1.00 15.65 C ATOM 480 CE LYS A 71 4.122 1.478 -5.207 1.00 18.11 C ATOM 481 NZ LYS A 71 3.657 1.191 -6.584 1.00 22.44 N ATOM 482 HZ1 LYS A 71 3.104 0.310 -6.585 1.00 0.00 H ATOM 483 HZ2 LYS A 71 3.062 1.976 -6.918 1.00 0.00 H ATOM 484 HZ3 LYS A 71 4.480 1.087 -7.212 1.00 0.00 H ATOM 485 H LYS A 71 0.690 2.297 0.060 1.00 0.00 H ATOM 486 N ASP A 72 2.610 -0.550 -0.152 1.00 8.39 N ATOM 487 CA ASP A 72 3.267 -1.829 0.167 1.00 9.10 C ATOM 488 C ASP A 72 2.270 -2.979 0.137 1.00 9.18 C ATOM 489 O ASP A 72 2.594 -4.071 -0.361 1.00 10.02 O ATOM 490 CB ASP A 72 3.968 -1.760 1.519 1.00 10.56 C ATOM 491 CG ASP A 72 5.216 -0.928 1.489 1.00 12.96 C ATOM 492 OD1 ASP A 72 5.778 -0.725 0.403 1.00 15.72 O ATOM 493 OD2 ASP A 72 5.642 -0.499 2.575 1.00 15.35 O ATOM 494 H ASP A 72 2.602 0.217 0.550 1.00 0.00 H ATOM 495 N LYS A 73 1.049 -2.743 0.619 1.00 8.68 N ATOM 496 CA LYS A 73 0.010 -3.777 0.578 1.00 8.92 C ATOM 497 C LYS A 73 -0.419 -4.115 -0.860 1.00 9.05 C ATOM 498 O LYS A 73 -0.673 -5.280 -1.163 1.00 10.30 O ATOM 499 CB LYS A 73 -1.174 -3.359 1.457 1.00 9.36 C ATOM 500 CG LYS A 73 -0.860 -3.438 2.951 1.00 10.30 C ATOM 501 CD LYS A 73 -2.007 -3.009 3.863 1.00 10.48 C ATOM 502 CE LYS A 73 -3.172 -3.972 3.848 1.00 11.32 C ATOM 503 NZ LYS A 73 -4.142 -3.636 4.925 1.00 12.09 N ATOM 504 HZ1 LYS A 73 -3.667 -3.695 5.848 1.00 0.00 H ATOM 505 HZ2 LYS A 73 -4.500 -2.671 4.779 1.00 0.00 H ATOM 506 HZ3 LYS A 73 -4.935 -4.309 4.898 1.00 0.00 H ATOM 507 H LYS A 73 0.831 -1.813 1.030 1.00 0.00 H ATOM 508 N ILE A 74 -0.465 -3.130 -1.756 1.00 9.22 N ATOM 509 CA ILE A 74 -0.762 -3.417 -3.158 1.00 9.90 C ATOM 510 C ILE A 74 0.350 -4.279 -3.754 1.00 11.40 C ATOM 511 O ILE A 74 0.076 -5.305 -4.393 1.00 12.82 O ATOM 512 CB ILE A 74 -0.889 -2.144 -4.033 1.00 9.64 C ATOM 513 CG1 ILE A 74 -2.033 -1.234 -3.572 1.00 9.46 C ATOM 514 CG2 ILE A 74 -1.107 -2.541 -5.495 1.00 11.16 C ATOM 515 CD1 ILE A 74 -1.990 0.143 -4.208 1.00 10.52 C ATOM 516 H ILE A 74 -0.288 -2.150 -1.456 1.00 0.00 H ATOM 517 N VAL A 75 1.602 -3.867 -3.560 1.00 11.86 N ATOM 518 CA VAL A 75 2.751 -4.608 -4.105 1.00 13.35 C ATOM 519 C VAL A 75 2.783 -6.054 -3.564 1.00 13.90 C ATOM 520 O VAL A 75 3.074 -7.003 -4.316 1.00 15.91 O ATOM 521 CB VAL A 75 4.078 -3.861 -3.834 1.00 13.98 C ATOM 522 CG1 VAL A 75 5.268 -4.726 -4.245 1.00 15.46 C ATOM 523 CG2 VAL A 75 4.097 -2.517 -4.553 1.00 14.58 C ATOM 524 H VAL A 75 1.772 -3.001 -3.010 1.00 0.00 H ATOM 525 N ALA A 76 2.461 -6.241 -2.286 1.00 13.09 N ATOM 526 CA ALA A 76 2.405 -7.575 -1.667 1.00 14.24 C ATOM 527 C ALA A 76 1.138 -8.363 -2.031 1.00 14.97 C ATOM 528 O ALA A 76 0.957 -9.508 -1.587 1.00 16.41 O ATOM 529 CB ALA A 76 2.528 -7.458 -0.159 1.00 14.23 C ATOM 530 H ALA A 76 2.240 -5.410 -1.701 1.00 0.00 H ATOM 531 N ASN A 77 0.267 -7.760 -2.837 1.00 14.86 N ATOM 532 CA ASN A 77 -1.010 -8.342 -3.256 1.00 15.57 C ATOM 533 C ASN A 77 -1.958 -8.698 -2.103 1.00 15.17 C ATOM 534 O ASN A 77 -2.697 -9.700 -2.160 1.00 16.17 O ATOM 535 CB ASN A 77 -0.794 -9.553 -4.165 1.00 17.68 C ATOM 536 CG ASN A 77 -2.010 -9.846 -5.010 1.00 19.54 C ATOM 537 OD1 ASN A 77 -2.756 -8.935 -5.394 1.00 20.74 O ATOM 538 ND2 ASN A 77 -2.235 -11.122 -5.291 1.00 21.96 N ATOM 539 HD22 ASN A 77 -1.581 -11.853 -4.947 1.00 0.00 H ATOM 540 HD21 ASN A 77 -3.066 -11.391 -5.855 1.00 0.00 H ATOM 541 H ASN A 77 0.509 -6.813 -3.193 1.00 0.00 H ATOM 542 N GLU A 78 -1.963 -7.869 -1.070 1.00 14.08 N ATOM 543 CA GLU A 78 -2.832 -8.076 0.084 1.00 14.78 C ATOM 544 C GLU A 78 -4.276 -7.623 -0.105 1.00 14.07 C ATOM 545 O GLU A 78 -5.156 -8.073 0.621 1.00 15.95 O ATOM 546 CB GLU A 78 -2.256 -7.376 1.314 1.00 17.94 C ATOM 547 CG GLU A 78 -0.892 -7.897 1.742 1.00 21.17 C ATOM 548 CD GLU A 78 -0.393 -7.239 3.013 1.00 25.65 C ATOM 549 OE1 GLU A 78 -1.188 -7.126 3.971 1.00 29.65 O ATOM 550 OE2 GLU A 78 0.790 -6.829 3.052 1.00 28.09 O ATOM 551 H GLU A 78 -1.328 -7.045 -1.082 1.00 0.00 H ATOM 552 N TYR A 79 -4.536 -6.728 -1.057 1.00 11.83 N ATOM 553 CA TYR A 79 -5.907 -6.310 -1.338 1.00 11.04 C ATOM 554 C TYR A 79 -6.516 -7.229 -2.371 1.00 11.28 C ATOM 555 O TYR A 79 -6.034 -7.306 -3.504 1.00 13.35 O ATOM 556 CB TYR A 79 -5.942 -4.870 -1.859 1.00 9.89 C ATOM 557 CG TYR A 79 -5.462 -3.823 -0.871 1.00 8.84 C ATOM 558 CD1 TYR A 79 -6.121 -3.615 0.322 1.00 8.69 C ATOM 559 CD2 TYR A 79 -4.351 -3.022 -1.150 1.00 8.43 C ATOM 560 CE1 TYR A 79 -5.695 -2.658 1.223 1.00 8.24 C ATOM 561 CE2 TYR A 79 -3.919 -2.065 -0.256 1.00 8.17 C ATOM 562 CZ TYR A 79 -4.589 -1.868 0.926 1.00 8.10 C ATOM 563 OH TYR A 79 -4.139 -0.896 1.798 1.00 8.60 O ATOM 564 HH TYR A 79 -4.722 -0.876 2.598 1.00 0.00 H ATOM 565 H TYR A 79 -3.753 -6.322 -1.607 1.00 0.00 H ATOM 566 N LYS A 80 -7.565 -7.946 -1.980 1.00 11.18 N ATOM 567 CA LYS A 80 -8.222 -8.892 -2.888 1.00 12.07 C ATOM 568 C LYS A 80 -9.482 -8.315 -3.508 1.00 12.66 C ATOM 569 O LYS A 80 -10.112 -8.966 -4.344 1.00 14.25 O ATOM 570 CB LYS A 80 -8.538 -10.218 -2.178 1.00 13.10 C ATOM 571 CG LYS A 80 -7.346 -10.817 -1.466 1.00 13.55 C ATOM 572 CD LYS A 80 -6.207 -11.139 -2.418 1.00 14.42 C ATOM 573 CE LYS A 80 -5.060 -11.827 -1.697 1.00 15.96 C ATOM 574 NZ LYS A 80 -3.941 -12.142 -2.621 1.00 17.96 N ATOM 575 HZ1 LYS A 80 -4.282 -12.774 -3.373 1.00 0.00 H ATOM 576 HZ2 LYS A 80 -3.583 -11.261 -3.042 1.00 0.00 H ATOM 577 HZ3 LYS A 80 -3.178 -12.611 -2.092 1.00 0.00 H ATOM 578 H LYS A 80 -7.927 -7.834 -1.011 1.00 0.00 H ATOM 579 N SER A 81 -9.850 -7.098 -3.119 1.00 12.27 N ATOM 580 CA SER A 81 -10.976 -6.392 -3.717 1.00 12.61 C ATOM 581 C SER A 81 -10.745 -4.899 -3.573 1.00 11.92 C ATOM 582 O SER A 81 -9.967 -4.453 -2.720 1.00 11.62 O ATOM 583 CB SER A 81 -12.291 -6.771 -3.033 1.00 13.15 C ATOM 584 OG SER A 81 -12.336 -6.286 -1.700 1.00 14.12 O ATOM 585 HG SER A 81 -13.196 -6.546 -1.284 1.00 0.00 H ATOM 586 H SER A 81 -9.314 -6.632 -2.359 1.00 0.00 H ATOM 587 N VAL A 82 -11.436 -4.121 -4.392 1.00 12.12 N ATOM 588 CA VAL A 82 -11.410 -2.683 -4.273 1.00 12.41 C ATOM 589 C VAL A 82 -12.027 -2.268 -2.931 1.00 11.37 C ATOM 590 O VAL A 82 -11.587 -1.299 -2.318 1.00 10.66 O ATOM 591 CB VAL A 82 -12.131 -2.008 -5.465 1.00 13.64 C ATOM 592 CG1 VAL A 82 -12.231 -0.505 -5.261 1.00 15.51 C ATOM 593 CG2 VAL A 82 -11.408 -2.329 -6.768 1.00 14.44 C ATOM 594 H VAL A 82 -12.012 -4.557 -5.140 1.00 0.00 H ATOM 595 N THR A 83 -13.032 -3.004 -2.464 1.00 11.10 N ATOM 596 CA THR A 83 -13.655 -2.737 -1.172 1.00 11.38 C ATOM 597 C THR A 83 -12.623 -2.702 -0.026 1.00 9.92 C ATOM 598 O THR A 83 -12.654 -1.821 0.825 1.00 9.64 O ATOM 599 CB THR A 83 -14.774 -3.762 -0.894 1.00 12.77 C ATOM 600 OG1 THR A 83 -15.804 -3.612 -1.883 1.00 15.55 O ATOM 601 CG2 THR A 83 -15.382 -3.592 0.495 1.00 13.33 C ATOM 602 HG1 THR A 83 -15.422 -3.771 -2.782 1.00 0.00 H ATOM 603 H THR A 83 -13.385 -3.796 -3.039 1.00 0.00 H ATOM 604 N GLU A 84 -11.698 -3.662 -0.005 1.00 8.84 N ATOM 605 CA GLU A 84 -10.665 -3.683 1.039 1.00 8.78 C ATOM 606 C GLU A 84 -9.727 -2.461 0.973 1.00 7.81 C ATOM 607 O GLU A 84 -9.330 -1.897 2.000 1.00 8.00 O ATOM 608 CB GLU A 84 -9.839 -4.971 0.933 1.00 9.14 C ATOM 609 CG GLU A 84 -10.621 -6.234 1.283 1.00 10.06 C ATOM 610 CD GLU A 84 -9.849 -7.513 1.039 1.00 10.81 C ATOM 611 OE1 GLU A 84 -8.689 -7.491 0.592 1.00 10.63 O ATOM 612 OE2 GLU A 84 -10.442 -8.583 1.305 1.00 12.17 O ATOM 613 H GLU A 84 -11.708 -4.403 -0.735 1.00 0.00 H ATOM 614 N PHE A 85 -9.376 -2.060 -0.239 1.00 7.74 N ATOM 615 CA PHE A 85 -8.545 -0.872 -0.441 1.00 7.87 C ATOM 616 C PHE A 85 -9.261 0.376 0.062 1.00 7.88 C ATOM 617 O PHE A 85 -8.686 1.181 0.791 1.00 7.72 O ATOM 618 CB PHE A 85 -8.190 -0.734 -1.925 1.00 7.99 C ATOM 619 CG PHE A 85 -7.399 0.493 -2.271 1.00 8.11 C ATOM 620 CD1 PHE A 85 -6.014 0.510 -2.165 1.00 8.49 C ATOM 621 CD2 PHE A 85 -8.055 1.640 -2.730 1.00 8.52 C ATOM 622 CE1 PHE A 85 -5.296 1.646 -2.504 1.00 8.83 C ATOM 623 CE2 PHE A 85 -7.336 2.775 -3.075 1.00 9.02 C ATOM 624 CZ PHE A 85 -5.961 2.773 -2.968 1.00 9.17 C ATOM 625 H PHE A 85 -9.698 -2.601 -1.066 1.00 0.00 H ATOM 626 N LYS A 86 -10.520 0.541 -0.339 1.00 8.03 N ATOM 627 CA LYS A 86 -11.324 1.683 0.101 1.00 8.81 C ATOM 628 C LYS A 86 -11.434 1.726 1.627 1.00 8.26 C ATOM 629 O LYS A 86 -11.383 2.808 2.217 1.00 8.14 O ATOM 630 CB LYS A 86 -12.730 1.659 -0.528 1.00 11.08 C ATOM 631 CG LYS A 86 -12.736 1.990 -2.015 1.00 13.31 C ATOM 632 CD LYS A 86 -14.068 1.714 -2.720 1.00 16.56 C ATOM 633 CE LYS A 86 -15.276 2.454 -2.177 1.00 20.10 C ATOM 634 NZ LYS A 86 -16.532 2.015 -2.873 1.00 23.64 N ATOM 635 HZ1 LYS A 86 -16.449 2.211 -3.891 1.00 0.00 H ATOM 636 HZ2 LYS A 86 -16.670 0.995 -2.725 1.00 0.00 H ATOM 637 HZ3 LYS A 86 -17.343 2.536 -2.483 1.00 0.00 H ATOM 638 H LYS A 86 -10.943 -0.159 -0.981 1.00 0.00 H ATOM 639 N ALA A 87 -11.546 0.562 2.273 1.00 8.15 N ATOM 640 CA ALA A 87 -11.616 0.517 3.729 1.00 8.07 C ATOM 641 C ALA A 87 -10.336 1.033 4.389 1.00 7.69 C ATOM 642 O ALA A 87 -10.407 1.716 5.409 1.00 7.89 O ATOM 643 CB ALA A 87 -11.965 -0.881 4.240 1.00 8.83 C ATOM 644 H ALA A 87 -11.584 -0.324 1.730 1.00 0.00 H ATOM 645 N ASP A 88 -9.168 0.727 3.819 1.00 7.14 N ATOM 646 CA ASP A 88 -7.915 1.270 4.364 1.00 7.51 C ATOM 647 C ASP A 88 -7.812 2.779 4.154 1.00 6.97 C ATOM 648 O ASP A 88 -7.355 3.502 5.033 1.00 6.69 O ATOM 649 CB ASP A 88 -6.667 0.558 3.794 1.00 7.72 C ATOM 650 CG ASP A 88 -6.188 -0.606 4.643 1.00 8.88 C ATOM 651 OD1 ASP A 88 -6.694 -0.814 5.755 1.00 10.57 O ATOM 652 OD2 ASP A 88 -5.244 -1.271 4.151 1.00 9.64 O ATOM 653 H ASP A 88 -9.144 0.103 2.987 1.00 0.00 H ATOM 654 N PHE A 89 -8.243 3.255 2.991 1.00 6.79 N ATOM 655 CA PHE A 89 -8.277 4.694 2.750 1.00 6.80 C ATOM 656 C PHE A 89 -9.165 5.408 3.786 1.00 6.75 C ATOM 657 O PHE A 89 -8.781 6.439 4.366 1.00 6.57 O ATOM 658 CB PHE A 89 -8.726 5.000 1.323 1.00 7.35 C ATOM 659 CG PHE A 89 -8.814 6.476 1.033 1.00 7.66 C ATOM 660 CD1 PHE A 89 -7.702 7.296 1.156 1.00 8.27 C ATOM 661 CD2 PHE A 89 -10.022 7.055 0.614 1.00 8.20 C ATOM 662 CE1 PHE A 89 -7.792 8.659 0.895 1.00 8.71 C ATOM 663 CE2 PHE A 89 -10.101 8.422 0.359 1.00 8.50 C ATOM 664 CZ PHE A 89 -8.988 9.215 0.486 1.00 8.68 C ATOM 665 H PHE A 89 -8.558 2.599 2.248 1.00 0.00 H ATOM 666 N LYS A 90 -10.365 4.875 3.996 1.00 6.86 N ATOM 667 CA LYS A 90 -11.276 5.447 4.983 1.00 7.59 C ATOM 668 C LYS A 90 -10.693 5.399 6.397 1.00 7.29 C ATOM 669 O LYS A 90 -10.844 6.353 7.162 1.00 7.70 O ATOM 670 CB LYS A 90 -12.647 4.770 4.906 1.00 8.57 C ATOM 671 CG LYS A 90 -13.667 5.348 5.878 1.00 9.51 C ATOM 672 CD LYS A 90 -15.067 4.878 5.546 1.00 10.58 C ATOM 673 CE LYS A 90 -16.093 5.580 6.420 1.00 11.64 C ATOM 674 NZ LYS A 90 -15.900 5.246 7.859 1.00 11.49 N ATOM 675 HZ1 LYS A 90 -15.999 4.219 7.992 1.00 0.00 H ATOM 676 HZ2 LYS A 90 -14.950 5.545 8.159 1.00 0.00 H ATOM 677 HZ3 LYS A 90 -16.616 5.741 8.428 1.00 0.00 H ATOM 678 H LYS A 90 -10.658 4.040 3.450 1.00 0.00 H ATOM 679 N LEU A 91 -10.043 4.287 6.738 1.00 7.59 N ATOM 680 CA LEU A 91 -9.383 4.150 8.041 1.00 7.72 C ATOM 681 C LEU A 91 -8.355 5.262 8.254 1.00 7.19 C ATOM 682 O LEU A 91 -8.296 5.892 9.311 1.00 7.09 O ATOM 683 CB LEU A 91 -8.721 2.777 8.140 1.00 8.19 C ATOM 684 CG LEU A 91 -7.845 2.481 9.365 1.00 8.27 C ATOM 685 CD1 LEU A 91 -8.648 2.606 10.651 1.00 9.26 C ATOM 686 CD2 LEU A 91 -7.227 1.091 9.253 1.00 9.10 C ATOM 687 H LEU A 91 -10.003 3.496 6.064 1.00 0.00 H ATOM 688 N MET A 92 -7.520 5.495 7.246 1.00 7.21 N ATOM 689 CA MET A 92 -6.525 6.564 7.300 1.00 7.07 C ATOM 690 C MET A 92 -7.179 7.916 7.634 1.00 7.41 C ATOM 691 O MET A 92 -6.725 8.667 8.514 1.00 7.59 O ATOM 692 CB MET A 92 -5.801 6.641 5.948 1.00 6.78 C ATOM 693 CG MET A 92 -4.596 7.570 5.893 1.00 6.65 C ATOM 694 SD MET A 92 -3.956 7.718 4.201 1.00 6.21 S ATOM 695 CE MET A 92 -5.118 8.898 3.523 1.00 5.61 C ATOM 696 H MET A 92 -7.577 4.900 6.395 1.00 0.00 H ATOM 697 N CYS A 93 -8.250 8.231 6.907 1.00 7.36 N ATOM 698 CA CYS A 93 -8.941 9.515 7.086 1.00 7.33 C ATOM 699 C CYS A 93 -9.650 9.593 8.448 1.00 7.74 C ATOM 700 O CYS A 93 -9.579 10.621 9.133 1.00 8.33 O ATOM 701 CB CYS A 93 -9.933 9.767 5.950 1.00 8.06 C ATOM 702 SG CYS A 93 -9.150 9.921 4.314 1.00 8.18 S ATOM 703 H CYS A 93 -8.603 7.555 6.200 1.00 0.00 H ATOM 704 N ASP A 94 -10.282 8.498 8.846 1.00 8.06 N ATOM 705 CA ASP A 94 -10.988 8.448 10.129 1.00 8.93 C ATOM 706 C ASP A 94 -10.002 8.592 11.282 1.00 9.20 C ATOM 707 O ASP A 94 -10.282 9.272 12.273 1.00 9.82 O ATOM 708 CB ASP A 94 -11.778 7.138 10.278 1.00 9.69 C ATOM 709 CG ASP A 94 -13.053 7.097 9.438 1.00 10.33 C ATOM 710 OD1 ASP A 94 -13.508 8.164 8.979 1.00 12.13 O ATOM 711 OD2 ASP A 94 -13.617 5.989 9.271 1.00 11.40 O ATOM 712 H ASP A 94 -10.277 7.657 8.235 1.00 0.00 H ATOM 713 N ASN A 95 -8.831 7.966 11.169 1.00 8.74 N ATOM 714 CA ASN A 95 -7.811 8.115 12.208 1.00 8.78 C ATOM 715 C ASN A 95 -7.425 9.575 12.387 1.00 8.51 C ATOM 716 O ASN A 95 -7.349 10.066 13.515 1.00 9.60 O ATOM 717 CB ASN A 95 -6.548 7.323 11.865 1.00 8.93 C ATOM 718 CG ASN A 95 -6.704 5.831 12.027 1.00 8.99 C ATOM 719 OD1 ASN A 95 -7.600 5.351 12.712 1.00 9.72 O ATOM 720 ND2 ASN A 95 -5.782 5.085 11.423 1.00 8.81 N ATOM 721 HD22 ASN A 95 -5.040 5.537 10.851 1.00 0.00 H ATOM 722 HD21 ASN A 95 -5.803 4.050 11.523 1.00 0.00 H ATOM 723 H ASN A 95 -8.641 7.369 10.339 1.00 0.00 H ATOM 724 N ALA A 96 -7.205 10.280 11.277 1.00 8.34 N ATOM 725 CA ALA A 96 -6.874 11.701 11.344 1.00 8.96 C ATOM 726 C ALA A 96 -8.003 12.526 11.981 1.00 9.78 C ATOM 727 O ALA A 96 -7.723 13.464 12.738 1.00 11.46 O ATOM 728 CB ALA A 96 -6.558 12.229 9.963 1.00 8.67 C ATOM 729 H ALA A 96 -7.270 9.812 10.351 1.00 0.00 H ATOM 730 N MET A 97 -9.260 12.195 11.682 1.00 10.66 N ATOM 731 CA MET A 97 -10.396 12.929 12.243 1.00 12.12 C ATOM 732 C MET A 97 -10.696 12.545 13.689 1.00 13.64 C ATOM 733 O MET A 97 -11.498 13.219 14.331 1.00 15.22 O ATOM 734 CB MET A 97 -11.630 12.750 11.364 1.00 11.59 C ATOM 735 CG MET A 97 -11.459 13.410 10.013 1.00 11.21 C ATOM 736 SD MET A 97 -12.859 13.265 8.878 1.00 12.77 S ATOM 737 CE MET A 97 -14.164 14.210 9.650 1.00 15.82 C ATOM 738 H MET A 97 -9.437 11.399 11.037 1.00 0.00 H ATOM 739 N THR A 98 -10.073 11.485 14.195 1.00 13.76 N ATOM 740 CA THR A 98 -10.158 11.086 15.602 1.00 15.26 C ATOM 741 C THR A 98 -9.051 11.740 16.428 1.00 14.83 C ATOM 742 O THR A 98 -9.299 12.271 17.517 1.00 15.42 O ATOM 743 CB THR A 98 -10.057 9.549 15.727 1.00 17.35 C ATOM 744 OG1 THR A 98 -11.167 8.953 15.036 1.00 21.11 O ATOM 745 CG2 THR A 98 -10.037 9.096 17.206 1.00 19.68 C ATOM 746 HG1 THR A 98 -11.139 9.215 14.082 1.00 0.00 H ATOM 747 H THR A 98 -9.492 10.906 13.555 1.00 0.00 H ATOM 748 N TYR A 99 -7.820 11.685 15.930 1.00 13.42 N ATOM 749 CA TYR A 99 -6.670 12.190 16.676 1.00 13.35 C ATOM 750 C TYR A 99 -6.612 13.712 16.695 1.00 13.58 C ATOM 751 O TYR A 99 -6.227 14.311 17.709 1.00 14.45 O ATOM 752 CB TYR A 99 -5.356 11.630 16.095 1.00 12.84 C ATOM 753 CG TYR A 99 -4.123 12.140 16.806 1.00 13.22 C ATOM 754 CD1 TYR A 99 -3.737 11.631 18.054 1.00 14.10 C ATOM 755 CD2 TYR A 99 -3.362 13.162 16.260 1.00 13.21 C ATOM 756 CE1 TYR A 99 -2.620 12.122 18.716 1.00 14.50 C ATOM 757 CE2 TYR A 99 -2.249 13.662 16.926 1.00 14.42 C ATOM 758 CZ TYR A 99 -1.880 13.135 18.146 1.00 14.56 C ATOM 759 OH TYR A 99 -0.756 13.653 18.763 1.00 15.73 O ATOM 760 HH TYR A 99 -0.609 13.186 19.624 1.00 0.00 H ATOM 761 H TYR A 99 -7.672 11.273 14.987 1.00 0.00 H ATOM 762 N ASN A 100 -6.946 14.334 15.568 1.00 13.10 N ATOM 763 CA ASN A 100 -6.848 15.773 15.401 1.00 13.97 C ATOM 764 C ASN A 100 -8.151 16.477 15.734 1.00 15.71 C ATOM 765 O ASN A 100 -9.233 15.960 15.447 1.00 16.30 O ATOM 766 CB ASN A 100 -6.482 16.114 13.955 1.00 13.79 C ATOM 767 CG ASN A 100 -5.109 15.634 13.575 1.00 13.69 C ATOM 768 OD1 ASN A 100 -4.113 16.297 13.849 1.00 16.76 O ATOM 769 ND2 ASN A 100 -5.039 14.478 12.924 1.00 12.20 N ATOM 770 HD22 ASN A 100 -5.908 13.947 12.712 1.00 0.00 H ATOM 771 HD21 ASN A 100 -4.115 14.104 12.627 1.00 0.00 H ATOM 772 H ASN A 100 -7.293 13.764 14.770 1.00 0.00 H ATOM 773 N ARG A 101 -8.041 17.675 16.311 1.00 16.61 N ATOM 774 CA ARG A 101 -9.202 18.542 16.502 1.00 18.08 C ATOM 775 C ARG A 101 -9.665 19.101 15.160 1.00 16.65 C ATOM 776 O ARG A 101 -8.877 19.177 14.215 1.00 16.40 O ATOM 777 CB ARG A 101 -8.873 19.689 17.463 1.00 20.26 C ATOM 778 CG ARG A 101 -8.496 19.255 18.876 1.00 22.99 C ATOM 779 CD ARG A 101 -9.653 18.618 19.641 1.00 25.85 C ATOM 780 NE ARG A 101 -9.949 17.248 19.217 1.00 28.02 N ATOM 781 CZ ARG A 101 -9.212 16.174 19.509 1.00 29.14 C ATOM 782 NH1 ARG A 101 -8.102 16.277 20.241 1.00 30.06 N ATOM 783 NH2 ARG A 101 -9.587 14.982 19.056 1.00 29.91 N ATOM 784 HE ARG A 101 -10.803 17.100 18.642 1.00 0.00 H ATOM 785 HH12 ARG A 101 -7.541 15.428 20.458 1.00 0.00 H ATOM 786 HH11 ARG A 101 -7.797 17.206 20.595 1.00 0.00 H ATOM 787 HH22 ARG A 101 -9.020 14.139 19.278 1.00 0.00 H ATOM 788 HH21 ARG A 101 -10.448 14.892 18.479 1.00 0.00 H ATOM 789 H ARG A 101 -7.107 18.000 16.633 1.00 0.00 H ATOM 790 N PRO A 102 -10.947 19.492 15.049 1.00 16.64 N ATOM 791 CA PRO A 102 -11.459 19.932 13.743 1.00 17.18 C ATOM 792 C PRO A 102 -10.757 21.126 13.108 1.00 18.13 C ATOM 793 O PRO A 102 -10.802 21.263 11.890 1.00 19.28 O ATOM 794 CB PRO A 102 -12.928 20.253 14.033 1.00 17.67 C ATOM 795 CG PRO A 102 -13.271 19.343 15.156 1.00 18.27 C ATOM 796 CD PRO A 102 -12.042 19.306 16.020 1.00 17.79 C ATOM 797 N ASP A 103 -10.103 21.973 13.904 1.00 20.81 N ATOM 798 CA ASP A 103 -9.499 23.207 13.372 1.00 22.22 C ATOM 799 C ASP A 103 -8.100 23.031 12.755 1.00 22.50 C ATOM 800 O ASP A 103 -7.518 24.000 12.257 1.00 26.35 O ATOM 801 CB ASP A 103 -9.496 24.328 14.436 1.00 25.02 C ATOM 802 CG ASP A 103 -8.600 24.025 15.629 1.00 28.43 C ATOM 803 OD1 ASP A 103 -8.240 22.846 15.846 1.00 31.63 O ATOM 804 OD2 ASP A 103 -8.265 24.983 16.370 1.00 32.88 O ATOM 805 H ASP A 103 -10.018 21.759 14.918 1.00 0.00 H ATOM 806 N THR A 104 -7.574 21.806 12.754 1.00 19.27 N ATOM 807 CA THR A 104 -6.205 21.549 12.295 1.00 17.49 C ATOM 808 C THR A 104 -6.151 21.272 10.791 1.00 15.78 C ATOM 809 O THR A 104 -7.137 20.845 10.170 1.00 14.69 O ATOM 810 CB THR A 104 -5.570 20.350 13.031 1.00 17.93 C ATOM 811 OG1 THR A 104 -6.294 19.158 12.706 1.00 17.98 O ATOM 812 CG2 THR A 104 -5.574 20.555 14.541 1.00 19.20 C ATOM 813 HG1 THR A 104 -7.238 19.259 12.988 1.00 0.00 H ATOM 814 H THR A 104 -8.152 21.009 13.089 1.00 0.00 H ATOM 815 N VAL A 105 -4.970 21.474 10.218 1.00 15.38 N ATOM 816 CA VAL A 105 -4.780 21.241 8.794 1.00 15.33 C ATOM 817 C VAL A 105 -5.031 19.758 8.466 1.00 13.43 C ATOM 818 O VAL A 105 -5.577 19.439 7.408 1.00 13.15 O ATOM 819 CB VAL A 105 -3.371 21.674 8.296 1.00 16.65 C ATOM 820 CG1 VAL A 105 -3.167 23.180 8.433 1.00 19.92 C ATOM 821 CG2 VAL A 105 -2.267 20.903 9.011 1.00 17.61 C ATOM 822 H VAL A 105 -4.170 21.803 10.795 1.00 0.00 H ATOM 823 N TYR A 106 -4.660 18.871 9.388 1.00 12.78 N ATOM 824 CA TYR A 106 -4.751 17.421 9.158 1.00 12.27 C ATOM 825 C TYR A 106 -6.189 16.922 9.168 1.00 11.46 C ATOM 826 O TYR A 106 -6.571 16.117 8.333 1.00 10.72 O ATOM 827 CB TYR A 106 -3.927 16.639 10.184 1.00 13.05 C ATOM 828 CG TYR A 106 -2.532 17.190 10.350 1.00 13.45 C ATOM 829 CD1 TYR A 106 -1.583 17.037 9.354 1.00 14.39 C ATOM 830 CD2 TYR A 106 -2.174 17.902 11.497 1.00 13.88 C ATOM 831 CE1 TYR A 106 -0.315 17.569 9.489 1.00 16.35 C ATOM 832 CE2 TYR A 106 -0.901 18.441 11.643 1.00 15.24 C ATOM 833 CZ TYR A 106 0.019 18.266 10.635 1.00 16.70 C ATOM 834 OH TYR A 106 1.290 18.805 10.770 1.00 17.99 O ATOM 835 HH TYR A 106 1.825 18.591 9.965 1.00 0.00 H ATOM 836 H TYR A 106 -4.295 19.214 10.299 1.00 0.00 H ATOM 837 N TYR A 107 -6.990 17.407 10.114 1.00 11.23 N ATOM 838 CA TYR A 107 -8.415 17.062 10.139 1.00 11.37 C ATOM 839 C TYR A 107 -9.098 17.535 8.852 1.00 10.85 C ATOM 840 O TYR A 107 -9.827 16.794 8.211 1.00 10.34 O ATOM 841 CB TYR A 107 -9.095 17.708 11.359 1.00 12.16 C ATOM 842 CG TYR A 107 -10.565 17.353 11.558 1.00 13.34 C ATOM 843 CD1 TYR A 107 -11.556 17.914 10.757 1.00 13.64 C ATOM 844 CD2 TYR A 107 -10.953 16.474 12.565 1.00 13.84 C ATOM 845 CE1 TYR A 107 -12.895 17.602 10.953 1.00 14.95 C ATOM 846 CE2 TYR A 107 -12.287 16.149 12.761 1.00 14.66 C ATOM 847 CZ TYR A 107 -13.249 16.714 11.946 1.00 15.61 C ATOM 848 OH TYR A 107 -14.590 16.418 12.125 1.00 19.20 O ATOM 849 HH TYR A 107 -14.868 16.688 13.036 1.00 0.00 H ATOM 850 H TYR A 107 -6.601 18.038 10.844 1.00 0.00 H ATOM 851 N LYS A 108 -8.862 18.792 8.494 1.00 11.65 N ATOM 852 CA LYS A 108 -9.517 19.383 7.336 1.00 12.06 C ATOM 853 C LYS A 108 -9.158 18.660 6.040 1.00 10.81 C ATOM 854 O LYS A 108 -10.018 18.400 5.212 1.00 10.82 O ATOM 855 CB LYS A 108 -9.199 20.881 7.230 1.00 14.05 C ATOM 856 CG LYS A 108 -9.822 21.700 8.342 1.00 15.92 C ATOM 857 CD LYS A 108 -9.341 23.139 8.317 1.00 18.71 C ATOM 858 CE LYS A 108 -9.915 23.913 9.486 1.00 20.28 C ATOM 859 NZ LYS A 108 -9.267 25.246 9.638 1.00 23.44 N ATOM 860 HZ1 LYS A 108 -8.248 25.118 9.799 1.00 0.00 H ATOM 861 HZ2 LYS A 108 -9.415 25.803 8.772 1.00 0.00 H ATOM 862 HZ3 LYS A 108 -9.687 25.744 10.448 1.00 0.00 H ATOM 863 H LYS A 108 -8.197 19.365 9.051 1.00 0.00 H ATOM 864 N LEU A 109 -7.878 18.322 5.866 1.00 10.21 N ATOM 865 CA LEU A 109 -7.469 17.606 4.664 1.00 9.92 C ATOM 866 C LEU A 109 -8.037 16.185 4.640 1.00 8.75 C ATOM 867 O LEU A 109 -8.498 15.727 3.585 1.00 8.79 O ATOM 868 CB LEU A 109 -5.946 17.581 4.502 1.00 10.86 C ATOM 869 CG LEU A 109 -5.466 16.976 3.180 1.00 10.82 C ATOM 870 CD1 LEU A 109 -5.913 17.780 1.957 1.00 11.47 C ATOM 871 CD2 LEU A 109 -3.951 16.820 3.188 1.00 11.86 C ATOM 872 H LEU A 109 -7.172 18.570 6.589 1.00 0.00 H ATOM 873 N ALA A 110 -8.033 15.517 5.791 1.00 9.06 N ATOM 874 CA ALA A 110 -8.603 14.169 5.873 1.00 8.93 C ATOM 875 C ALA A 110 -10.068 14.144 5.417 1.00 9.14 C ATOM 876 O ALA A 110 -10.468 13.277 4.653 1.00 9.07 O ATOM 877 CB ALA A 110 -8.483 13.624 7.284 1.00 9.10 C ATOM 878 H ALA A 110 -7.622 15.955 6.640 1.00 0.00 H ATOM 879 N LYS A 111 -10.860 15.103 5.899 1.00 10.10 N ATOM 880 CA LYS A 111 -12.281 15.159 5.538 1.00 10.48 C ATOM 881 C LYS A 111 -12.447 15.441 4.049 1.00 10.48 C ATOM 882 O LYS A 111 -13.232 14.784 3.357 1.00 10.13 O ATOM 883 CB LYS A 111 -13.000 16.204 6.394 1.00 12.08 C ATOM 884 CG LYS A 111 -14.495 16.301 6.148 1.00 14.59 C ATOM 885 CD LYS A 111 -15.138 17.321 7.080 1.00 16.52 C ATOM 886 CE LYS A 111 -16.534 17.717 6.627 1.00 20.45 C ATOM 887 NZ LYS A 111 -17.268 18.426 7.713 1.00 23.35 N ATOM 888 HZ1 LYS A 111 -17.350 17.800 8.540 1.00 0.00 H ATOM 889 HZ2 LYS A 111 -16.747 19.286 7.978 1.00 0.00 H ATOM 890 HZ3 LYS A 111 -18.217 18.685 7.376 1.00 0.00 H ATOM 891 H LYS A 111 -10.465 15.821 6.539 1.00 0.00 H ATOM 892 N LYS A 112 -11.683 16.407 3.547 1.00 10.42 N ATOM 893 CA LYS A 112 -11.741 16.772 2.138 1.00 10.96 C ATOM 894 C LYS A 112 -11.393 15.585 1.224 1.00 9.83 C ATOM 895 O LYS A 112 -12.111 15.282 0.266 1.00 10.07 O ATOM 896 CB LYS A 112 -10.800 17.949 1.865 1.00 12.20 C ATOM 897 CG LYS A 112 -10.692 18.366 0.405 1.00 14.32 C ATOM 898 CD LYS A 112 -9.786 19.572 0.241 1.00 15.90 C ATOM 899 CE LYS A 112 -9.598 19.968 -1.214 1.00 19.14 C ATOM 900 NZ LYS A 112 -8.664 21.125 -1.339 1.00 22.42 N ATOM 901 HZ1 LYS A 112 -9.051 21.939 -0.819 1.00 0.00 H ATOM 902 HZ2 LYS A 112 -7.738 20.866 -0.942 1.00 0.00 H ATOM 903 HZ3 LYS A 112 -8.554 21.374 -2.343 1.00 0.00 H ATOM 904 H LYS A 112 -11.028 16.914 4.176 1.00 0.00 H ATOM 905 N ILE A 113 -10.271 14.906 1.497 1.00 9.34 N ATOM 906 CA ILE A 113 -9.835 13.834 0.605 1.00 9.44 C ATOM 907 C ILE A 113 -10.680 12.565 0.775 1.00 7.91 C ATOM 908 O ILE A 113 -10.845 11.824 -0.175 1.00 8.18 O ATOM 909 CB ILE A 113 -8.313 13.529 0.689 1.00 10.55 C ATOM 910 CG1 ILE A 113 -7.919 12.816 1.985 1.00 10.56 C ATOM 911 CG2 ILE A 113 -7.504 14.797 0.411 1.00 12.38 C ATOM 912 CD1 ILE A 113 -6.437 12.450 2.011 1.00 12.25 C ATOM 913 H ILE A 113 -9.712 15.141 2.342 1.00 0.00 H ATOM 914 N LEU A 114 -11.233 12.356 1.972 1.00 7.84 N ATOM 915 CA LEU A 114 -12.144 11.226 2.179 1.00 8.04 C ATOM 916 C LEU A 114 -13.299 11.301 1.175 1.00 8.00 C ATOM 917 O LEU A 114 -13.575 10.354 0.431 1.00 8.35 O ATOM 918 CB LEU A 114 -12.686 11.221 3.604 1.00 8.49 C ATOM 919 CG LEU A 114 -13.756 10.153 3.925 1.00 9.06 C ATOM 920 CD1 LEU A 114 -13.217 8.744 3.707 1.00 10.40 C ATOM 921 CD2 LEU A 114 -14.317 10.322 5.332 1.00 10.53 C ATOM 922 H LEU A 114 -11.017 12.998 2.761 1.00 0.00 H ATOM 923 N HIS A 115 -13.966 12.459 1.148 1.00 8.22 N ATOM 924 CA HIS A 115 -15.130 12.637 0.269 1.00 9.03 C ATOM 925 C HIS A 115 -14.738 12.674 -1.194 1.00 9.29 C ATOM 926 O HIS A 115 -15.342 12.008 -2.029 1.00 10.03 O ATOM 927 CB HIS A 115 -15.882 13.902 0.684 1.00 9.63 C ATOM 928 CG HIS A 115 -16.710 13.726 1.944 1.00 9.73 C ATOM 929 ND1 HIS A 115 -16.211 13.735 3.191 1.00 11.57 N ATOM 930 CD2 HIS A 115 -18.077 13.519 2.069 1.00 9.11 C ATOM 931 CE1 HIS A 115 -17.234 13.547 4.063 1.00 10.06 C ATOM 932 NE2 HIS A 115 -18.357 13.408 3.364 1.00 11.11 N ATOM 933 H HIS A 115 -13.657 13.244 1.757 1.00 0.00 H ATOM 934 N ALA A 116 -13.697 13.449 -1.516 1.00 9.96 N ATOM 935 CA ALA A 116 -13.246 13.568 -2.914 1.00 10.84 C ATOM 936 C ALA A 116 -12.700 12.239 -3.447 1.00 10.70 C ATOM 937 O ALA A 116 -12.903 11.881 -4.604 1.00 12.08 O ATOM 938 CB ALA A 116 -12.200 14.661 -3.058 1.00 11.85 C ATOM 939 H ALA A 116 -13.199 13.975 -0.770 1.00 0.00 H ATOM 940 N GLY A 117 -12.003 11.497 -2.586 1.00 10.38 N ATOM 941 CA GLY A 117 -11.411 10.217 -2.954 1.00 10.87 C ATOM 942 C GLY A 117 -12.436 9.146 -3.258 1.00 10.66 C ATOM 943 O GLY A 117 -12.326 8.452 -4.258 1.00 11.40 O ATOM 944 H GLY A 117 -11.877 11.845 -1.614 1.00 0.00 H ATOM 945 N PHE A 118 -13.455 9.027 -2.404 1.00 10.99 N ATOM 946 CA PHE A 118 -14.558 8.114 -2.673 1.00 11.67 C ATOM 947 C PHE A 118 -15.316 8.510 -3.955 1.00 12.38 C ATOM 948 O PHE A 118 -15.655 7.639 -4.752 1.00 13.53 O ATOM 949 CB PHE A 118 -15.502 7.951 -1.466 1.00 10.93 C ATOM 950 CG PHE A 118 -15.077 6.853 -0.514 1.00 10.96 C ATOM 951 CD1 PHE A 118 -14.030 7.031 0.377 1.00 11.30 C ATOM 952 CD2 PHE A 118 -15.738 5.641 -0.516 1.00 11.75 C ATOM 953 CE1 PHE A 118 -13.638 5.993 1.223 1.00 10.83 C ATOM 954 CE2 PHE A 118 -15.360 4.600 0.334 1.00 11.94 C ATOM 955 CZ PHE A 118 -14.304 4.780 1.209 1.00 11.38 C ATOM 956 H PHE A 118 -13.462 9.595 -1.533 1.00 0.00 H ATOM 957 N LYS A 119 -15.513 9.800 -4.200 1.00 13.40 N ATOM 958 CA LYS A 119 -16.163 10.219 -5.465 1.00 16.06 C ATOM 959 C LYS A 119 -15.314 9.807 -6.679 1.00 16.27 C ATOM 960 O LYS A 119 -15.829 9.284 -7.660 1.00 17.09 O ATOM 961 CB LYS A 119 -16.404 11.728 -5.490 1.00 18.67 C ATOM 962 CG LYS A 119 -17.582 12.202 -4.654 1.00 22.15 C ATOM 963 CD LYS A 119 -17.800 13.701 -4.823 1.00 25.54 C ATOM 964 CE LYS A 119 -18.841 14.237 -3.849 1.00 28.22 C ATOM 965 NZ LYS A 119 -18.294 14.507 -2.487 1.00 29.90 N ATOM 966 HZ1 LYS A 119 -17.915 13.626 -2.086 1.00 0.00 H ATOM 967 HZ2 LYS A 119 -17.534 15.214 -2.554 1.00 0.00 H ATOM 968 HZ3 LYS A 119 -19.053 14.869 -1.875 1.00 0.00 H ATOM 969 H LYS A 119 -15.212 10.514 -3.507 1.00 0.00 H ATOM 970 N MET A 120 -14.007 10.022 -6.589 1.00 15.43 N ATOM 971 CA MET A 120 -13.080 9.691 -7.680 1.00 16.21 C ATOM 972 C MET A 120 -13.107 8.198 -8.005 1.00 16.88 C ATOM 973 O MET A 120 -13.064 7.803 -9.187 1.00 18.80 O ATOM 974 CB MET A 120 -11.656 10.135 -7.309 1.00 15.77 C ATOM 975 CG MET A 120 -10.568 9.794 -8.325 1.00 16.32 C ATOM 976 SD MET A 120 -9.856 8.139 -8.195 1.00 15.68 S ATOM 977 CE MET A 120 -9.101 8.148 -6.577 1.00 14.75 C ATOM 978 H MET A 120 -13.626 10.439 -5.716 1.00 0.00 H ATOM 979 N MET A 121 -13.179 7.360 -6.975 1.00 16.36 N ATOM 980 CA MET A 121 -13.159 5.905 -7.136 1.00 17.00 C ATOM 981 C MET A 121 -14.511 5.363 -7.602 1.00 19.42 C ATOM 982 O MET A 121 -14.596 4.208 -8.010 1.00 21.65 O ATOM 983 CB MET A 121 -12.690 5.210 -5.843 1.00 15.29 C ATOM 984 CG MET A 121 -11.203 5.440 -5.557 1.00 13.96 C ATOM 985 SD MET A 121 -10.526 4.549 -4.140 1.00 13.35 S ATOM 986 CE MET A 121 -11.136 5.515 -2.747 1.00 13.96 C ATOM 987 H MET A 121 -13.253 7.754 -6.016 1.00 0.00 H ATOM 988 N SER A 122 -15.548 6.200 -7.528 1.00 21.71 N ATOM 989 CA SER A 122 -16.889 5.899 -8.049 1.00 26.31 C ATOM 990 C SER A 122 -17.514 4.700 -7.350 1.00 31.72 C ATOM 991 O SER A 122 -18.117 4.849 -6.286 1.00 36.61 O ATOM 992 CB SER A 122 -16.862 5.700 -9.572 1.00 28.46 C ATOM 993 OG SER A 122 -18.167 5.763 -10.121 1.00 31.27 O ATOM 994 HG SER A 122 -18.118 5.632 -11.101 1.00 0.00 H ATOM 995 H SER A 122 -15.398 7.123 -7.073 1.00 0.00 H TER 996 SER A 122 HETATM 997 O HOH 1 -4.689 -10.847 -7.797 1.00 54.37 O HETATM 998 O HOH 2 -7.121 -9.081 -10.541 1.00 24.81 O HETATM 999 O HOH 3 -6.801 -2.875 -13.999 1.00 21.93 O HETATM 1000 O HOH 4 0.898 -10.352 -8.481 1.00 38.73 O HETATM 1001 O HOH 5 3.968 -7.100 -7.024 1.00 33.05 O HETATM 1002 O HOH 6 -1.701 1.085 -12.841 1.00 21.88 O HETATM 1003 O HOH 7 -2.187 -0.043 -15.587 1.00 29.74 O HETATM 1004 O HOH 8 0.399 3.936 -6.862 1.00 17.72 O HETATM 1005 O HOH 9 0.947 1.330 -12.263 1.00 32.47 O HETATM 1006 O HOH 10 2.436 4.220 -9.038 1.00 45.48 O HETATM 1007 O HOH 11 -7.005 -11.611 -6.245 1.00 41.17 O HETATM 1008 O HOH 12 -9.105 -9.601 -12.462 1.00 34.07 O HETATM 1009 O HOH 13 3.527 -4.596 -8.276 1.00 44.86 O HETATM 1010 O HOH 14 7.143 -7.149 -6.565 1.00 39.55 O HETATM 1011 O HOH 15 1.054 -0.247 -16.853 1.00 41.00 O HETATM 1012 O HOH 16 -2.986 7.123 -12.382 1.00 24.20 O HETATM 1013 O HOH 17 -3.479 4.456 -14.630 1.00 33.38 O HETATM 1014 O HOH 18 -10.079 7.238 -12.365 1.00 37.44 O HETATM 1015 O HOH 19 2.375 8.487 -7.243 1.00 31.38 O HETATM 1016 O HOH 20 0.831 11.416 -9.910 1.00 36.17 O HETATM 1017 O HOH 21 1.606 12.766 -5.677 1.00 29.60 O HETATM 1018 O HOH 22 -5.751 16.329 -7.726 1.00 49.08 O HETATM 1019 O HOH 23 1.021 6.333 -5.489 1.00 20.40 O HETATM 1020 O HOH 24 0.597 10.615 -7.018 1.00 18.70 O HETATM 1021 O HOH 25 3.377 11.510 -3.730 1.00 43.53 O HETATM 1022 O HOH 26 1.854 15.741 -5.763 1.00 39.89 O HETATM 1023 O HOH 27 4.960 5.232 -1.008 1.00 16.31 O HETATM 1024 O HOH 28 4.536 9.458 -5.667 1.00 31.21 O HETATM 1025 O HOH 29 -1.343 20.111 -6.152 1.00 39.10 O HETATM 1026 O HOH 30 -9.190 16.748 -2.566 1.00 28.52 O HETATM 1027 O HOH 31 -7.179 18.342 -4.650 1.00 37.64 O HETATM 1028 O HOH 32 -11.825 17.987 -3.297 1.00 40.82 O HETATM 1029 O HOH 33 -2.989 20.046 1.210 1.00 14.75 O HETATM 1030 O HOH 34 2.231 5.566 -14.060 1.00 46.29 O HETATM 1031 O HOH 35 -6.582 13.452 -7.828 1.00 20.38 O HETATM 1032 O HOH 36 -8.046 12.460 -10.074 1.00 34.72 O HETATM 1033 O HOH 37 8.278 20.678 4.418 1.00 29.16 O HETATM 1034 O HOH 38 7.757 11.047 8.412 1.00 17.86 O HETATM 1035 O HOH 39 1.662 14.165 -3.327 1.00 37.61 O HETATM 1036 O HOH 40 2.379 5.423 -1.621 1.00 18.38 O HETATM 1037 O HOH 41 1.724 8.559 -5.230 1.00 30.72 O HETATM 1038 O HOH 42 0.917 11.525 0.097 1.00 12.92 O HETATM 1039 O HOH 43 3.685 7.523 0.191 1.00 12.94 O HETATM 1040 O HOH 44 4.986 9.161 -1.410 1.00 30.13 O HETATM 1041 O HOH 45 2.681 2.996 12.596 1.00 23.11 O HETATM 1042 O HOH 46 0.939 4.504 15.515 1.00 19.58 O HETATM 1043 O HOH 47 5.422 2.753 11.731 1.00 34.71 O HETATM 1044 O HOH 48 -0.580 17.235 -6.368 1.00 25.21 O HETATM 1045 O HOH 49 -1.742 17.125 -9.150 1.00 39.34 O HETATM 1046 O HOH 50 7.637 18.345 15.153 1.00 38.96 O HETATM 1047 O HOH 51 -6.658 18.143 -1.791 1.00 19.77 O HETATM 1048 O HOH 52 -10.891 13.689 -8.182 1.00 36.59 O HETATM 1049 O HOH 53 -9.856 16.564 -5.090 1.00 37.19 O HETATM 1050 O HOH 54 -0.466 -1.138 15.784 1.00 59.70 O HETATM 1051 O HOH 55 1.079 1.790 16.351 1.00 29.84 O HETATM 1052 O HOH 56 2.722 13.142 -1.319 1.00 22.52 O HETATM 1053 O HOH 57 -1.074 17.960 1.447 1.00 10.30 O HETATM 1054 O HOH 58 -5.451 -2.338 10.048 1.00 27.58 O HETATM 1055 O HOH 59 -0.525 -1.270 12.514 1.00 40.95 O HETATM 1056 O HOH 60 -10.116 -0.729 11.510 1.00 30.68 O HETATM 1057 O HOH 61 -11.807 3.232 12.180 1.00 20.08 O HETATM 1058 O HOH 62 3.764 17.020 -4.055 1.00 30.26 O HETATM 1059 O HOH 63 -0.894 -2.429 8.431 1.00 27.34 O HETATM 1060 O HOH 64 1.638 1.761 10.375 1.00 20.67 O HETATM 1061 O HOH 65 2.050 0.160 14.063 1.00 48.19 O HETATM 1062 O HOH 66 6.618 17.477 1.486 1.00 39.59 O HETATM 1063 O HOH 67 4.665 16.503 5.321 1.00 27.01 O HETATM 1064 O HOH 68 5.310 20.783 2.299 1.00 22.04 O HETATM 1065 O HOH 69 0.803 -3.597 6.495 1.00 24.03 O HETATM 1066 O HOH 70 6.040 0.938 8.609 1.00 24.47 O HETATM 1067 O HOH 71 5.957 3.479 4.965 1.00 25.87 O HETATM 1068 O HOH 72 3.802 11.446 6.057 1.00 12.22 O HETATM 1069 O HOH 73 0.417 9.974 7.817 1.00 9.30 O HETATM 1070 O HOH 74 2.940 10.936 8.658 1.00 33.64 O HETATM 1071 O HOH 75 5.602 -5.327 2.177 1.00 23.47 O HETATM 1072 O HOH 76 5.933 -7.333 -1.579 1.00 21.68 O HETATM 1073 O HOH 77 9.782 1.870 3.288 1.00 14.01 O HETATM 1074 O HOH 78 7.979 -4.532 3.567 1.00 34.07 O HETATM 1075 O HOH 79 9.185 -1.399 6.018 1.00 20.54 O HETATM 1076 O HOH 80 -7.125 -5.566 7.242 1.00 32.21 O HETATM 1077 O HOH 81 11.295 -2.900 6.742 1.00 26.97 O HETATM 1078 O HOH 82 5.096 10.536 9.155 1.00 20.80 O HETATM 1079 O HOH 83 6.959 6.931 9.404 1.00 12.37 O HETATM 1080 O HOH 84 -14.260 -7.187 2.535 1.00 39.93 O HETATM 1081 O HOH 85 -17.092 -7.334 2.617 1.00 43.40 O HETATM 1082 O HOH 86 -0.101 6.291 10.627 1.00 10.85 O HETATM 1083 O HOH 87 1.358 5.390 12.883 1.00 13.85 O HETATM 1084 O HOH 88 3.005 6.309 15.982 1.00 18.65 O HETATM 1085 O HOH 89 5.837 5.055 13.638 1.00 45.68 O HETATM 1086 O HOH 90 9.627 11.079 12.756 1.00 21.39 O HETATM 1087 O HOH 91 -11.484 -4.550 5.086 1.00 23.76 O HETATM 1088 O HOH 92 -12.934 -11.656 3.546 1.00 18.68 O HETATM 1089 O HOH 93 6.588 6.403 16.793 1.00 31.71 O HETATM 1090 O HOH 94 6.285 12.591 21.377 1.00 25.77 O HETATM 1091 O HOH 95 5.399 4.169 19.150 1.00 42.37 O HETATM 1092 O HOH 96 -14.766 1.163 6.105 1.00 15.00 O HETATM 1093 O HOH 97 -11.216 -0.715 8.268 1.00 19.56 O HETATM 1094 O HOH 98 -9.056 -3.897 8.567 1.00 31.20 O HETATM 1095 O HOH 99 -14.263 2.738 13.435 1.00 38.21 O HETATM 1096 O HOH 100 -14.693 -0.751 10.670 1.00 45.49 O HETATM 1097 O HOH 101 8.959 8.563 16.947 1.00 37.30 O HETATM 1098 O HOH 102 4.806 17.737 14.465 1.00 43.79 O HETATM 1099 O HOH 103 -14.138 6.830 13.922 1.00 33.23 O HETATM 1100 O HOH 104 -13.983 16.686 16.752 1.00 62.39 O HETATM 1101 O HOH 105 4.456 10.617 22.521 1.00 19.75 O HETATM 1102 O HOH 106 -4.121 9.227 9.410 1.00 11.68 O HETATM 1103 O HOH 107 -3.828 10.759 11.650 1.00 10.17 O HETATM 1104 O HOH 108 -3.097 6.627 10.841 1.00 9.21 O HETATM 1105 O HOH 109 -13.313 20.584 7.499 1.00 31.58 O HETATM 1106 O HOH 110 -1.330 1.640 17.685 1.00 24.85 O HETATM 1107 O HOH 111 1.405 2.266 21.512 1.00 32.57 O HETATM 1108 O HOH 112 -2.280 21.009 14.289 1.00 33.23 O HETATM 1109 O HOH 113 -6.574 23.867 5.622 1.00 28.13 O HETATM 1110 O HOH 114 -14.181 19.124 3.334 1.00 21.16 O HETATM 1111 O HOH 115 -10.430 21.752 3.720 1.00 22.36 O HETATM 1112 O HOH 116 -9.183 24.010 4.602 1.00 30.30 O HETATM 1113 O HOH 117 -8.275 3.724 17.086 1.00 25.14 O HETATM 1114 O HOH 118 -7.814 4.645 22.074 1.00 45.08 O HETATM 1115 O HOH 119 -7.647 3.098 14.406 1.00 13.73 O HETATM 1116 O HOH 120 -14.466 16.104 -5.443 1.00 31.72 O HETATM 1117 O HOH 121 -3.598 -0.765 10.980 1.00 22.47 O HETATM 1118 O HOH 122 -9.952 1.376 13.506 1.00 25.28 O HETATM 1119 O HOH 123 -8.065 -2.571 11.016 1.00 32.81 O HETATM 1120 O HOH 124 -0.497 -0.096 9.674 1.00 26.64 O HETATM 1121 O HOH 125 0.226 3.956 9.321 1.00 10.10 O HETATM 1122 O HOH 126 -1.857 8.702 8.022 1.00 11.96 O HETATM 1123 O HOH 127 5.683 2.869 0.373 1.00 17.20 O HETATM 1124 O HOH 128 2.238 -2.536 4.292 1.00 24.16 O HETATM 1125 O HOH 129 2.945 0.439 8.330 1.00 28.19 O HETATM 1126 O HOH 130 4.483 1.347 6.211 1.00 23.14 O HETATM 1127 O HOH 131 5.324 -4.725 -0.472 1.00 15.97 O HETATM 1128 O HOH 132 8.113 0.267 -0.329 1.00 25.95 O HETATM 1129 O HOH 133 7.021 2.075 2.685 1.00 22.63 O HETATM 1130 O HOH 134 8.196 -1.690 3.357 1.00 21.47 O HETATM 1131 O HOH 135 4.644 -1.128 4.963 1.00 22.48 O HETATM 1132 O HOH 136 -6.697 -4.788 4.455 1.00 17.97 O HETATM 1133 O HOH 137 -5.737 -2.909 7.335 1.00 21.62 O HETATM 1134 O HOH 138 -2.973 -3.761 7.509 1.00 26.64 O HETATM 1135 O HOH 139 5.624 -9.004 -4.727 1.00 44.78 O HETATM 1136 O HOH 140 -0.461 -11.388 -0.096 1.00 26.80 O HETATM 1137 O HOH 141 2.732 -11.132 -0.188 1.00 33.55 O HETATM 1138 O HOH 142 -5.564 -9.320 -5.565 1.00 29.52 O HETATM 1139 O HOH 143 -3.503 -6.099 -3.924 1.00 19.00 O HETATM 1140 O HOH 144 -4.913 -13.337 -4.901 1.00 28.96 O HETATM 1141 O HOH 145 -6.880 -6.878 2.863 1.00 24.09 O HETATM 1142 O HOH 146 -5.008 -8.586 4.061 1.00 33.98 O HETATM 1143 O HOH 147 -2.774 -9.799 3.060 1.00 26.99 O HETATM 1144 O HOH 148 -0.161 -5.975 5.960 1.00 28.41 O HETATM 1145 O HOH 149 3.005 -5.089 3.246 1.00 32.75 O HETATM 1146 O HOH 150 -2.606 -13.171 -0.051 1.00 33.33 O HETATM 1147 O HOH 151 -14.289 -7.462 -0.390 1.00 30.73 O HETATM 1148 O HOH 152 -12.781 -5.701 -6.558 1.00 19.47 O HETATM 1149 O HOH 153 -15.038 -4.664 -4.266 1.00 19.13 O HETATM 1150 O HOH 154 -14.852 -0.373 1.719 1.00 16.00 O HETATM 1151 O HOH 155 -16.085 -6.935 -2.587 1.00 30.36 O HETATM 1152 O HOH 156 -18.234 -2.572 -1.539 1.00 18.33 O HETATM 1153 O HOH 157 -13.504 -4.594 3.347 1.00 23.09 O HETATM 1154 O HOH 158 -9.133 -3.238 4.415 1.00 13.75 O HETATM 1155 O HOH 159 -11.436 -10.573 -0.337 1.00 22.67 O HETATM 1156 O HOH 160 -11.954 -8.971 3.516 1.00 23.82 O HETATM 1157 O HOH 161 -15.961 5.020 -4.205 1.00 21.41 O HETATM 1158 O HOH 162 -18.460 4.600 -3.332 1.00 38.54 O HETATM 1159 O HOH 163 -17.714 -0.496 -3.655 1.00 36.35 O HETATM 1160 O HOH 164 -12.344 1.701 7.398 1.00 11.01 O HETATM 1161 O HOH 165 -9.136 -1.587 6.622 1.00 13.39 O HETATM 1162 O HOH 166 -16.753 2.636 7.420 1.00 24.64 O HETATM 1163 O HOH 167 -16.083 8.477 7.978 1.00 16.56 O HETATM 1164 O HOH 168 -17.402 4.732 11.019 1.00 28.79 O HETATM 1165 O HOH 169 -15.179 2.845 9.897 1.00 37.41 O HETATM 1166 O HOH 170 -12.971 9.401 13.266 1.00 26.98 O HETATM 1167 O HOH 171 -14.498 10.603 10.003 1.00 20.03 O HETATM 1168 O HOH 172 -12.489 3.525 9.471 1.00 13.53 O HETATM 1169 O HOH 173 -14.833 5.256 12.019 1.00 35.96 O HETATM 1170 O HOH 174 -10.342 5.449 13.026 1.00 21.83 O HETATM 1171 O HOH 175 -14.340 13.429 13.900 1.00 22.26 O HETATM 1172 O HOH 176 -11.492 15.092 16.723 1.00 26.09 O HETATM 1173 O HOH 177 -10.063 6.287 15.693 1.00 50.34 O HETATM 1174 O HOH 178 -6.383 13.295 20.428 1.00 30.75 O HETATM 1175 O HOH 179 -7.298 18.291 21.967 1.00 38.03 O HETATM 1176 O HOH 180 -11.177 22.552 16.906 1.00 29.86 O HETATM 1177 O HOH 181 -12.988 21.421 10.227 1.00 22.85 O HETATM 1178 O HOH 182 -5.555 21.845 18.034 1.00 36.85 O HETATM 1179 O HOH 183 -2.953 22.612 12.089 1.00 24.73 O HETATM 1180 O HOH 184 -5.963 21.178 5.289 1.00 14.98 O HETATM 1181 O HOH 185 -16.672 17.051 10.483 1.00 28.02 O HETATM 1182 O HOH 186 -15.586 15.812 14.456 1.00 33.86 O HETATM 1183 O HOH 187 -12.298 19.859 5.176 1.00 16.60 O HETATM 1184 O HOH 188 -7.963 20.677 3.333 1.00 17.97 O HETATM 1185 O HOH 189 -6.960 27.597 6.847 1.00 47.50 O HETATM 1186 O HOH 190 -15.582 16.817 2.592 1.00 36.92 O HETATM 1187 O HOH 191 -16.104 20.858 7.155 1.00 30.06 O HETATM 1188 O HOH 192 -14.042 16.999 -0.793 1.00 15.64 O HETATM 1189 O HOH 193 -9.815 23.284 -0.009 1.00 26.83 O HETATM 1190 O HOH 194 -6.785 21.727 1.037 1.00 26.30 O HETATM 1191 O HOH 195 -17.878 10.973 -1.134 1.00 20.16 O HETATM 1192 O HOH 196 -19.483 13.914 5.825 1.00 44.32 O HETATM 1193 O HOH 197 -15.809 15.841 -2.804 1.00 21.51 O HETATM 1194 O HOH 198 -13.515 13.657 -6.753 1.00 22.86 O HETATM 1195 O HOH 199 -18.581 8.238 -3.710 1.00 36.79 O HETATM 1196 O HOH 200 -19.415 13.258 -0.390 1.00 17.14 O HETATM 1197 O HOH 201 -16.070 8.694 -11.197 1.00 42.70 O HETATM 1198 O HOH 202 -20.806 4.868 -5.213 1.00 31.89 O HETATM 1199 O HOH 203 -21.098 7.661 -9.608 1.00 47.17 O HETATM 1200 O HOH 204 7.906 13.446 6.967 1.00 17.86 O HETATM 1201 O HOH 205 5.664 17.740 11.728 1.00 40.60 O HETATM 1202 O HOH 206 0.429 19.947 14.644 1.00 40.61 O HETATM 1203 O HOH 207 0.652 20.511 18.952 1.00 41.46 O HETATM 1204 C01 N A 1 6.914 15.390 8.391 1.00 0.06 C HETATM 1205 O05 N A 1 5.722 16.005 7.900 1.00 -0.33 O HETATM 1206 C06 N A 1 4.537 15.581 8.431 1.00 0.11 C HETATM 1207 C07 N A 1 4.151 14.254 8.467 1.00 -0.05 C HETATM 1208 C09 N A 1 3.111 13.864 9.279 1.00 -0.09 C HETATM 1209 C11 N A 1 2.394 14.792 10.025 1.00 -0.06 C HETATM 1210 C12 N A 1 2.776 16.130 9.987 1.00 -0.05 C HETATM 1211 C14 N A 1 3.863 16.522 9.231 1.00 0.11 C HETATM 1212 O15 N A 1 4.385 17.787 9.224 1.00 -0.33 O HETATM 1213 C16 N A 1 3.560 18.839 8.733 1.00 0.06 C HETATM 1214 H7 N A 1 4.108 19.791 8.788 1.00 0.06 H HETATM 1215 H8 N A 1 2.648 18.906 9.344 1.00 0.06 H HETATM 1216 H9 N A 1 3.286 18.633 7.688 1.00 0.06 H HETATM 1217 H6 N A 1 2.218 16.867 10.553 1.00 0.04 H HETATM 1218 C20 N A 1 1.081 14.410 10.588 1.00 -0.03 C HETATM 1219 C21 N A 1 0.213 13.660 9.882 1.00 0.04 C HETATM 1220 N23 N A 1 -1.029 13.357 10.311 1.00 -0.23 N HETATM 1221 C24 N A 1 -1.904 12.561 9.450 1.00 0.05 C HETATM 1222 H11 N A 1 -1.407 12.386 8.484 1.00 0.06 H HETATM 1223 H12 N A 1 -2.847 13.102 9.285 1.00 0.06 H HETATM 1224 H13 N A 1 -2.115 11.596 9.934 1.00 0.06 H HETATM 1225 C28 N A 1 -1.498 13.681 11.592 1.00 0.22 C HETATM 1226 O29 N A 1 -2.601 13.262 11.911 1.00 -0.38 O HETATM 1227 C30 N A 1 -0.637 14.554 12.415 1.00 0.04 C HETATM 1228 C31 N A 1 -0.845 15.141 13.701 1.00 -0.04 C HETATM 1229 C33 N A 1 0.156 15.993 14.088 1.00 0.12 C HETATM 1230 S34 N A 1 1.535 15.813 13.052 1.00 -0.10 S HETATM 1231 C35 N A 1 0.622 14.879 11.914 1.00 0.06 C HETATM 1232 H16 N A 1 0.240 15.794 11.438 1.00 0.06 H HETATM 1233 C36 N A 1 0.308 16.608 15.447 1.00 0.20 C HETATM 1234 O37 N A 1 1.371 16.463 16.037 1.00 -0.39 O HETATM 1235 N38 N A 1 -0.737 17.289 15.994 1.00 -0.27 N HETATM 1236 C39 N A 1 -0.581 17.925 17.314 1.00 0.05 C HETATM 1237 C42 N A 1 -1.739 17.571 18.226 1.00 0.05 C HETATM 1238 N45 N A 1 -2.993 17.965 17.574 1.00 -0.23 N HETATM 1239 C46 N A 1 -3.186 17.257 16.298 1.00 0.05 C HETATM 1240 C49 N A 1 -2.039 17.592 15.367 1.00 0.05 C HETATM 1241 H23 N A 1 -2.140 17.000 14.445 1.00 0.05 H HETATM 1242 H24 N A 1 -2.078 18.663 15.121 1.00 0.05 H HETATM 1243 H21 N A 1 -4.136 17.573 15.841 1.00 0.05 H HETATM 1244 H22 N A 1 -3.209 16.172 16.479 1.00 0.05 H HETATM 1245 S52 N A 1 -4.313 18.125 18.532 1.00 0.04 S HETATM 1246 C53 N A 1 -4.613 16.569 19.275 1.00 0.07 C HETATM 1247 H25 N A 1 -5.496 16.639 19.928 1.00 0.05 H HETATM 1248 H26 N A 1 -3.738 16.273 19.872 1.00 0.05 H HETATM 1249 H27 N A 1 -4.794 15.818 18.492 1.00 0.05 H HETATM 1250 O57 N A 1 -3.973 19.058 19.559 1.00 -0.16 O HETATM 1251 O58 N A 1 -5.415 18.437 17.674 1.00 -0.16 O HETATM 1252 H19 N A 1 -1.635 18.107 19.181 1.00 0.05 H HETATM 1253 H20 N A 1 -1.744 16.487 18.413 1.00 0.05 H HETATM 1254 H17 N A 1 -0.545 19.017 17.186 1.00 0.05 H HETATM 1255 H18 N A 1 0.357 17.578 17.772 1.00 0.05 H HETATM 1256 H15 N A 1 -0.261 16.899 13.624 1.00 0.08 H HETATM 1257 H14 N A 1 -1.718 14.931 14.317 1.00 0.06 H HETATM 1258 H10 N A 1 0.531 13.278 8.913 1.00 0.09 H HETATM 1259 H5 N A 1 2.846 12.815 9.338 1.00 0.04 H HETATM 1260 H4 N A 1 4.667 13.522 7.856 1.00 0.05 H HETATM 1261 H1 N A 1 7.787 15.823 7.881 1.00 0.06 H HETATM 1262 H2 N A 1 6.875 14.308 8.197 1.00 0.06 H HETATM 1263 H3 N A 1 6.998 15.565 9.474 1.00 0.06 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 1204 1205 1261 1262 1263 CONECT 1205 1204 1206 CONECT 1206 1205 1207 1211 CONECT 1207 1206 1208 1260 CONECT 1208 1207 1209 1259 CONECT 1209 1208 1210 1218 CONECT 1210 1209 1211 1217 CONECT 1211 1206 1210 1212 CONECT 1212 1211 1213 CONECT 1213 1212 1214 1215 1216 CONECT 1214 1213 CONECT 1215 1213 CONECT 1216 1213 CONECT 1217 1210 CONECT 1218 1209 1219 1231 CONECT 1219 1218 1220 1258 CONECT 1220 1219 1221 1225 CONECT 1221 1220 1222 1223 1224 CONECT 1222 1221 CONECT 1223 1221 CONECT 1224 1221 CONECT 1225 1220 1226 1227 CONECT 1226 1225 CONECT 1227 1225 1228 1231 CONECT 1228 1227 1229 1257 CONECT 1229 1228 1230 1233 1256 CONECT 1230 1229 1231 CONECT 1231 1218 1227 1230 1232 CONECT 1232 1231 CONECT 1233 1229 1234 1235 CONECT 1234 1233 CONECT 1235 1233 1236 1240 CONECT 1236 1235 1237 1254 1255 CONECT 1237 1236 1238 1252 1253 CONECT 1238 1237 1239 1245 CONECT 1239 1238 1240 1243 1244 CONECT 1240 1235 1239 1241 1242 CONECT 1241 1240 CONECT 1242 1240 CONECT 1243 1239 CONECT 1244 1239 CONECT 1245 1238 1246 1250 1251 CONECT 1246 1245 1247 1248 1249 CONECT 1247 1246 CONECT 1248 1246 CONECT 1249 1246 CONECT 1250 1245 CONECT 1251 1245 CONECT 1252 1237 CONECT 1253 1237 CONECT 1254 1236 CONECT 1255 1236 CONECT 1256 1229 CONECT 1257 1228 CONECT 1258 1219 CONECT 1259 1208 CONECT 1260 1207 CONECT 1261 1204 CONECT 1262 1204 CONECT 1263 1204 MASTER 0 0 0 0 0 0 0 0 1262 1 64 8 END
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Related entries of code: 4uit
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
4uiu
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PDBbind
106aa, >4UIU_1|Chain... at 99%
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4uiw
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PDBbind
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PDBbind
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PDBbind
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4z6i
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PDBbind
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5eu1
RCSB PDB
PDBbind
123aa, >5EU1_1|Chains... at 100%
5f1h
RCSB PDB
PDBbind
123aa, >5F1H_1|Chains... at 100%
5f1l
RCSB PDB
PDBbind
123aa, >5F1L_1|Chains... at 100%
5f25
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
102aa, >5I40_1|Chain... at 100%
5i7x
RCSB PDB
PDBbind
101aa, >5I7X_1|Chain... at 100%
5i7y
RCSB PDB
PDBbind
101aa, >5I7Y_1|Chain... at 100%
5igm
RCSB PDB
PDBbind
123aa, >5IGM_1|Chains... at 100%
5ji8
RCSB PDB
PDBbind
111aa, >5JI8_1|Chain... at 92%
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RCSB PDB
PDBbind
106aa, >5MKY_1|Chain... at 99%
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RCSB PDB
PDBbind
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
4uiz
RCSB PDB
PDBbind
N1D
Entry Information
PDB ID
4uit
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Bromodomain of human BRD9
Ligand Name
N1D
EC.Number
E.C.-.-.-.-
Resolution
1.3(Å)
Affinity (Kd/Ki/IC50)
IC50=0.2uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J. Med. Chem. Vol. 59 (4): pp. 1425-1439
Ligand Properties
Formula
C
2
2
H
2
7
N
3
O
6
S
2
Molecular Weight
493.596
Exact Mass
493.134
No. of atoms
60
No. of bonds
63
Polar Surface Area
130.14
LOGP Value
0.40 (
Computed with XLOGP3
)
1.93 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 4
Canonical SMILES
COc1cc(ccc1OC)C1=CN(C)C(=O)C2=C[C@H](S[C@@H]12)C(=O)N1CCN(CC1)S(=O)(=O)C
InChI String
InChI=1S/C22H27N3O6S2/c1-23-13-16(14-5-6-17(30-2)18(11-14)31-3)20-15(21(23)26)12-19(32-20)22(27)24-7-9-25(10-8-24)33(4,28)29/h5-6,11-13,19-20H,7-10H2,1-4H3/t19-,20+/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):
Q9H8M2
Entrez Gene ID
NCBI Entrez Gene ID:
65980
ASD
Information of known allosteric effects of PDB entries
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