Browse entries in the PDBbind-CN Database
HEADER 4ZYI_COMPLEX COMPND 4ZYI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 23 PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO LYS PRO SEQRES 2 A 23 LEU LEU LEU LYS LEU LEU LYS SER VAL GLY SEQRES 1 A 67 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE TYR SEQRES 2 A 67 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP GLU SEQRES 3 A 67 LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU LEU SEQRES 4 A 67 GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS GLU SEQRES 5 A 67 HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU VAL SEQRES 6 A 67 VAL VAL HET UNN A 153 74 ATOM 1 N PRO A 20 -2.950 4.382 6.991 1.00 42.65 N ATOM 2 CA PRO A 20 -3.654 3.283 6.348 1.00 42.53 C ATOM 3 C PRO A 20 -3.492 3.331 4.840 1.00 42.56 C ATOM 4 O PRO A 20 -3.548 4.412 4.246 1.00 42.66 O ATOM 5 CB PRO A 20 -5.113 3.541 6.726 1.00 42.54 C ATOM 6 CG PRO A 20 -5.027 4.185 8.049 1.00 42.74 C ATOM 7 CD PRO A 20 -3.777 5.028 8.023 1.00 42.76 C ATOM 8 HN2 PRO A 20 -2.697 5.088 6.271 1.00 0.00 H ATOM 9 HN1 PRO A 20 -2.084 4.015 7.434 1.00 0.00 H ATOM 10 N ALA A 21 -3.303 2.164 4.232 1.00 42.33 N ATOM 11 CA ALA A 21 -3.097 2.063 2.791 1.00 42.04 C ATOM 12 C ALA A 21 -4.349 2.443 2.016 1.00 41.90 C ATOM 13 O ALA A 21 -4.271 2.780 0.829 1.00 42.25 O ATOM 14 CB ALA A 21 -2.651 0.660 2.414 1.00 42.25 C ATOM 15 H ALA A 21 -3.302 1.294 4.802 1.00 0.00 H ATOM 16 N SER A 22 -5.496 2.383 2.693 1.00 41.16 N ATOM 17 CA SER A 22 -6.788 2.705 2.088 1.00 40.55 C ATOM 18 C SER A 22 -6.850 4.145 1.590 1.00 39.71 C ATOM 19 O SER A 22 -7.433 4.405 0.531 1.00 39.48 O ATOM 20 CB SER A 22 -7.922 2.460 3.084 1.00 40.55 C ATOM 21 OG SER A 22 -7.706 3.185 4.283 1.00 41.09 O ATOM 22 HG SER A 22 -8.451 3.011 4.911 1.00 0.00 H ATOM 23 H SER A 22 -5.471 2.095 3.692 1.00 0.00 H ATOM 24 N GLU A 23 -6.244 5.062 2.353 1.00 38.87 N ATOM 25 CA GLU A 23 -6.284 6.501 2.052 1.00 37.83 C ATOM 26 C GLU A 23 -5.735 6.809 0.662 1.00 37.06 C ATOM 27 O GLU A 23 -6.118 7.799 0.037 1.00 36.59 O ATOM 28 CB GLU A 23 -5.553 7.330 3.133 1.00 37.96 C ATOM 29 CG GLU A 23 -6.170 7.218 4.554 1.00 37.93 C ATOM 30 CD GLU A 23 -5.866 8.392 5.514 1.00 36.96 C ATOM 31 OE1 GLU A 23 -5.389 9.464 5.079 1.00 37.34 O ATOM 32 OE2 GLU A 23 -6.130 8.234 6.728 1.00 35.52 O ATOM 33 H GLU A 23 -5.723 4.744 3.195 1.00 0.00 H ATOM 34 N GLN A 24 -4.860 5.938 0.172 1.00 36.35 N ATOM 35 CA GLN A 24 -4.246 6.108 -1.146 1.00 36.07 C ATOM 36 C GLN A 24 -5.213 5.836 -2.314 1.00 35.46 C ATOM 37 O GLN A 24 -4.943 6.198 -3.462 1.00 35.51 O ATOM 38 CB GLN A 24 -2.972 5.263 -1.235 1.00 36.55 C ATOM 39 CG GLN A 24 -2.103 5.407 0.024 1.00 38.11 C ATOM 40 CD GLN A 24 -0.613 5.275 -0.235 1.00 40.64 C ATOM 41 OE1 GLN A 24 -0.152 4.292 -0.820 1.00 42.10 O ATOM 42 NE2 GLN A 24 0.155 6.265 0.227 1.00 40.58 N ATOM 43 HE22 GLN A 24 -0.278 7.075 0.715 1.00 0.00 H ATOM 44 HE21 GLN A 24 1.186 6.226 0.099 1.00 0.00 H ATOM 45 H GLN A 24 -4.603 5.108 0.743 1.00 0.00 H ATOM 46 N GLU A 25 -6.351 5.215 -2.008 1.00 34.66 N ATOM 47 CA GLU A 25 -7.367 4.917 -3.025 1.00 33.94 C ATOM 48 C GLU A 25 -8.383 6.048 -3.201 1.00 32.33 C ATOM 49 O GLU A 25 -9.163 6.047 -4.158 1.00 32.71 O ATOM 50 CB GLU A 25 -8.095 3.604 -2.692 1.00 34.61 C ATOM 51 CG GLU A 25 -7.164 2.481 -2.244 1.00 37.67 C ATOM 52 CD GLU A 25 -7.537 1.130 -2.820 1.00 41.35 C ATOM 53 OE1 GLU A 25 -6.706 0.565 -3.569 1.00 42.84 O ATOM 54 OE2 GLU A 25 -8.653 0.639 -2.529 1.00 42.69 O ATOM 55 H GLU A 25 -6.524 4.934 -1.022 1.00 0.00 H ATOM 56 N THR A 26 -8.373 7.003 -2.273 1.00 30.66 N ATOM 57 CA THR A 26 -9.319 8.120 -2.265 1.00 28.79 C ATOM 58 C THR A 26 -9.285 8.855 -3.599 1.00 28.11 C ATOM 59 O THR A 26 -8.211 9.217 -4.090 1.00 27.60 O ATOM 60 CB THR A 26 -8.993 9.108 -1.126 1.00 28.55 C ATOM 61 OG1 THR A 26 -8.920 8.392 0.119 1.00 29.04 O ATOM 62 CG2 THR A 26 -10.040 10.209 -1.025 1.00 27.94 C ATOM 63 HG1 THR A 26 -8.209 7.705 0.062 1.00 0.00 H ATOM 64 H THR A 26 -7.659 6.953 -1.518 1.00 0.00 H ATOM 65 N LEU A 27 -10.470 9.057 -4.173 1.00 27.22 N ATOM 66 CA LEU A 27 -10.649 9.794 -5.417 1.00 26.68 C ATOM 67 C LEU A 27 -10.784 11.284 -5.140 1.00 25.38 C ATOM 68 O LEU A 27 -11.564 11.698 -4.276 1.00 25.82 O ATOM 69 CB LEU A 27 -11.882 9.277 -6.155 1.00 27.06 C ATOM 70 CG LEU A 27 -11.802 7.812 -6.595 1.00 29.40 C ATOM 71 CD1 LEU A 27 -13.181 7.295 -7.048 1.00 30.83 C ATOM 72 CD2 LEU A 27 -10.745 7.618 -7.675 1.00 31.09 C ATOM 73 H LEU A 27 -11.314 8.667 -3.707 1.00 0.00 H ATOM 74 N VAL A 28 -10.014 12.087 -5.874 1.00 23.91 N ATOM 75 CA VAL A 28 -9.867 13.505 -5.571 1.00 22.92 C ATOM 76 C VAL A 28 -9.896 14.376 -6.832 1.00 22.97 C ATOM 77 O VAL A 28 -9.489 13.948 -7.925 1.00 22.66 O ATOM 78 CB VAL A 28 -8.573 13.796 -4.735 1.00 22.84 C ATOM 79 CG1 VAL A 28 -8.579 13.028 -3.417 1.00 21.71 C ATOM 80 CG2 VAL A 28 -7.313 13.440 -5.511 1.00 22.68 C ATOM 81 H VAL A 28 -9.503 11.690 -6.688 1.00 0.00 H ATOM 82 N ARG A 29 -10.393 15.593 -6.659 1.00 22.74 N ATOM 83 CA ARG A 29 -10.430 16.593 -7.704 1.00 23.43 C ATOM 84 C ARG A 29 -9.597 17.793 -7.216 1.00 22.63 C ATOM 85 O ARG A 29 -9.992 18.492 -6.287 1.00 22.22 O ATOM 86 CB ARG A 29 -11.889 16.978 -7.986 1.00 24.21 C ATOM 87 CG ARG A 29 -12.094 17.879 -9.175 1.00 29.05 C ATOM 88 CD ARG A 29 -13.564 18.117 -9.453 1.00 35.82 C ATOM 89 NE ARG A 29 -14.198 16.940 -10.046 1.00 40.86 N ATOM 90 CZ ARG A 29 -15.409 16.930 -10.601 1.00 43.35 C ATOM 91 NH1 ARG A 29 -16.142 18.041 -10.652 1.00 45.65 N ATOM 92 NH2 ARG A 29 -15.888 15.804 -11.117 1.00 44.72 N ATOM 93 HE ARG A 29 -13.665 16.047 -10.034 1.00 0.00 H ATOM 94 HH12 ARG A 29 -17.086 18.022 -11.088 1.00 0.00 H ATOM 95 HH11 ARG A 29 -15.770 18.928 -10.256 1.00 0.00 H ATOM 96 HH22 ARG A 29 -16.833 15.792 -11.551 1.00 0.00 H ATOM 97 HH21 ARG A 29 -15.318 14.935 -11.087 1.00 0.00 H ATOM 98 H ARG A 29 -10.776 15.841 -5.724 1.00 0.00 H ATOM 99 N PRO A 30 -8.422 18.021 -7.837 1.00 22.08 N ATOM 100 CA PRO A 30 -7.522 19.069 -7.369 1.00 21.49 C ATOM 101 C PRO A 30 -8.078 20.459 -7.577 1.00 20.94 C ATOM 102 O PRO A 30 -8.724 20.725 -8.602 1.00 20.89 O ATOM 103 CB PRO A 30 -6.274 18.872 -8.246 1.00 21.77 C ATOM 104 CG PRO A 30 -6.345 17.430 -8.651 1.00 23.33 C ATOM 105 CD PRO A 30 -7.809 17.230 -8.915 1.00 22.60 C ATOM 106 N LYS A 31 -7.817 21.339 -6.612 1.00 20.17 N ATOM 107 CA LYS A 31 -8.140 22.758 -6.730 1.00 20.66 C ATOM 108 C LYS A 31 -7.193 23.380 -7.754 1.00 20.94 C ATOM 109 O LYS A 31 -6.226 22.732 -8.154 1.00 20.71 O ATOM 110 CB LYS A 31 -8.041 23.454 -5.373 1.00 20.65 C ATOM 111 CG LYS A 31 -9.118 23.003 -4.385 1.00 21.00 C ATOM 112 CD LYS A 31 -8.948 23.624 -3.027 1.00 22.13 C ATOM 113 CE LYS A 31 -9.908 22.972 -2.042 1.00 23.61 C ATOM 114 NZ LYS A 31 -9.723 23.443 -0.642 1.00 26.11 N ATOM 115 HZ1 LYS A 31 -8.755 23.225 -0.329 1.00 0.00 H ATOM 116 HZ2 LYS A 31 -9.879 24.470 -0.600 1.00 0.00 H ATOM 117 HZ3 LYS A 31 -10.406 22.962 -0.023 1.00 0.00 H ATOM 118 H LYS A 31 -7.365 21.002 -5.738 1.00 0.00 H ATOM 119 N PRO A 32 -7.481 24.619 -8.207 1.00 21.65 N ATOM 120 CA PRO A 32 -6.728 25.139 -9.355 1.00 21.79 C ATOM 121 C PRO A 32 -5.196 25.187 -9.238 1.00 22.07 C ATOM 122 O PRO A 32 -4.515 24.841 -10.221 1.00 22.10 O ATOM 123 CB PRO A 32 -7.339 26.524 -9.560 1.00 22.19 C ATOM 124 CG PRO A 32 -8.766 26.306 -9.200 1.00 22.46 C ATOM 125 CD PRO A 32 -8.721 25.393 -7.997 1.00 21.63 C ATOM 126 N LEU A 33 -4.652 25.592 -8.088 1.00 21.69 N ATOM 127 CA LEU A 33 -3.182 25.675 -7.951 1.00 22.20 C ATOM 128 C LEU A 33 -2.518 24.299 -7.987 1.00 21.17 C ATOM 129 O LEU A 33 -1.500 24.104 -8.658 1.00 20.52 O ATOM 130 CB LEU A 33 -2.751 26.448 -6.696 1.00 22.97 C ATOM 131 CG LEU A 33 -3.045 27.953 -6.599 1.00 26.65 C ATOM 132 CD1 LEU A 33 -2.342 28.530 -5.374 1.00 29.88 C ATOM 133 CD2 LEU A 33 -2.659 28.744 -7.865 1.00 28.69 C ATOM 134 H LEU A 33 -5.263 25.850 -7.287 1.00 0.00 H ATOM 135 N LEU A 34 -3.101 23.331 -7.282 1.00 19.64 N ATOM 136 CA LEU A 34 -2.591 21.982 -7.343 1.00 18.94 C ATOM 137 C LEU A 34 -2.724 21.419 -8.757 1.00 19.38 C ATOM 138 O LEU A 34 -1.811 20.755 -9.237 1.00 19.07 O ATOM 139 CB LEU A 34 -3.296 21.073 -6.333 1.00 18.86 C ATOM 140 CG LEU A 34 -2.859 19.604 -6.399 1.00 18.23 C ATOM 141 CD1 LEU A 34 -1.371 19.464 -6.090 1.00 18.87 C ATOM 142 CD2 LEU A 34 -3.673 18.784 -5.432 1.00 18.36 C ATOM 143 H LEU A 34 -3.925 23.548 -6.686 1.00 0.00 H ATOM 144 N LEU A 35 -3.848 21.697 -9.420 1.00 19.45 N ATOM 145 CA LEU A 35 -4.043 21.225 -10.791 1.00 20.77 C ATOM 146 C LEU A 35 -2.946 21.769 -11.709 1.00 20.60 C ATOM 147 O LEU A 35 -2.386 21.027 -12.514 1.00 20.31 O ATOM 148 CB LEU A 35 -5.440 21.606 -11.292 1.00 21.68 C ATOM 149 CG LEU A 35 -5.922 21.020 -12.614 1.00 24.08 C ATOM 150 CD1 LEU A 35 -5.782 19.496 -12.655 1.00 27.28 C ATOM 151 CD2 LEU A 35 -7.375 21.429 -12.802 1.00 26.71 C ATOM 152 H LEU A 35 -4.594 22.255 -8.957 1.00 0.00 H ATOM 153 N LYS A 36 -2.616 23.042 -11.533 1.00 20.82 N ATOM 154 CA LYS A 36 -1.529 23.688 -12.287 1.00 21.97 C ATOM 155 C LYS A 36 -0.207 22.950 -12.073 1.00 22.01 C ATOM 156 O LYS A 36 0.517 22.627 -13.024 1.00 22.35 O ATOM 157 CB LYS A 36 -1.417 25.151 -11.857 1.00 22.18 C ATOM 158 CG LYS A 36 -0.214 25.900 -12.399 1.00 24.19 C ATOM 159 CD LYS A 36 -0.251 27.330 -11.890 1.00 26.70 C ATOM 160 CE LYS A 36 0.973 28.108 -12.340 1.00 28.40 C ATOM 161 NZ LYS A 36 0.946 28.377 -13.808 1.00 30.22 N ATOM 162 HZ1 LYS A 36 0.923 27.474 -14.324 1.00 0.00 H ATOM 163 HZ2 LYS A 36 0.099 28.933 -14.042 1.00 0.00 H ATOM 164 HZ3 LYS A 36 1.798 28.910 -14.077 1.00 0.00 H ATOM 165 H LYS A 36 -3.145 23.605 -10.836 1.00 0.00 H ATOM 166 N LEU A 37 0.107 22.667 -10.817 1.00 21.84 N ATOM 167 CA LEU A 37 1.323 21.937 -10.494 1.00 21.93 C ATOM 168 C LEU A 37 1.334 20.522 -11.103 1.00 21.80 C ATOM 169 O LEU A 37 2.335 20.096 -11.695 1.00 21.51 O ATOM 170 CB LEU A 37 1.509 21.897 -8.976 1.00 22.89 C ATOM 171 CG LEU A 37 2.913 21.637 -8.457 1.00 25.40 C ATOM 172 CD1 LEU A 37 3.107 22.303 -7.091 1.00 25.86 C ATOM 173 CD2 LEU A 37 3.143 20.144 -8.380 1.00 27.61 C ATOM 174 H LEU A 37 -0.526 22.972 -10.050 1.00 0.00 H ATOM 175 N LEU A 38 0.217 19.807 -10.977 1.00 20.93 N ATOM 176 CA LEU A 38 0.109 18.451 -11.508 1.00 21.35 C ATOM 177 C LEU A 38 0.298 18.400 -13.021 1.00 22.18 C ATOM 178 O LEU A 38 0.911 17.455 -13.534 1.00 22.51 O ATOM 179 CB LEU A 38 -1.235 17.808 -11.110 1.00 21.25 C ATOM 180 CG LEU A 38 -1.389 17.484 -9.620 1.00 20.76 C ATOM 181 CD1 LEU A 38 -2.818 17.061 -9.335 1.00 19.65 C ATOM 182 CD2 LEU A 38 -0.430 16.388 -9.189 1.00 21.82 C ATOM 183 H LEU A 38 -0.600 20.226 -10.488 1.00 0.00 H ATOM 184 N LYS A 39 -0.223 19.409 -13.714 1.00 23.84 N ATOM 185 CA LYS A 39 -0.108 19.475 -15.174 1.00 25.30 C ATOM 186 C LYS A 39 1.330 19.698 -15.656 1.00 25.63 C ATOM 187 O LYS A 39 1.641 19.432 -16.816 1.00 25.58 O ATOM 188 CB LYS A 39 -1.098 20.483 -15.769 1.00 25.74 C ATOM 189 CG LYS A 39 -2.542 19.958 -15.770 1.00 28.88 C ATOM 190 CD LYS A 39 -3.496 20.836 -16.565 1.00 32.60 C ATOM 191 CE LYS A 39 -4.905 20.246 -16.535 1.00 34.81 C ATOM 192 NZ LYS A 39 -5.766 20.714 -17.663 1.00 36.59 N ATOM 193 HZ1 LYS A 39 -5.858 21.749 -17.621 1.00 0.00 H ATOM 194 HZ2 LYS A 39 -5.330 20.440 -18.567 1.00 0.00 H ATOM 195 HZ3 LYS A 39 -6.707 20.277 -17.584 1.00 0.00 H ATOM 196 H LYS A 39 -0.723 20.168 -13.209 1.00 0.00 H ATOM 197 N SER A 40 2.217 20.141 -14.763 1.00 25.83 N ATOM 198 CA SER A 40 3.621 20.341 -15.136 1.00 26.57 C ATOM 199 C SER A 40 4.457 19.052 -15.060 1.00 26.82 C ATOM 200 O SER A 40 5.628 19.040 -15.467 1.00 27.06 O ATOM 201 CB SER A 40 4.265 21.479 -14.320 1.00 27.04 C ATOM 202 OG SER A 40 4.581 21.050 -13.003 1.00 27.41 O ATOM 203 HG SER A 40 3.753 20.760 -12.544 1.00 0.00 H ATOM 204 H SER A 40 1.909 20.347 -13.791 1.00 0.00 H ATOM 205 N VAL A 41 3.868 17.975 -14.531 1.00 26.46 N ATOM 206 CA VAL A 41 4.546 16.675 -14.410 1.00 27.16 C ATOM 207 C VAL A 41 3.805 15.488 -15.041 1.00 27.67 C ATOM 208 O VAL A 41 4.399 14.437 -15.248 1.00 28.24 O ATOM 209 CB VAL A 41 4.933 16.313 -12.936 1.00 27.48 C ATOM 210 CG1 VAL A 41 6.037 17.228 -12.448 1.00 28.29 C ATOM 211 CG2 VAL A 41 3.736 16.373 -12.004 1.00 26.00 C ATOM 212 H VAL A 41 2.889 18.060 -14.191 1.00 0.00 H ATOM 213 N GLY A 42 2.518 15.655 -15.328 1.00 28.34 N ATOM 214 CA GLY A 42 1.701 14.562 -15.863 1.00 28.72 C ATOM 215 C GLY A 42 0.602 15.081 -16.762 1.00 29.18 C ATOM 216 O GLY A 42 -0.070 16.043 -16.403 1.00 29.48 O ATOM 217 H GLY A 42 2.080 16.585 -15.169 1.00 0.00 H TER 218 GLY A 42 ATOM 219 N GLN A 44 -3.020 15.298 -16.871 1.00 42.00 N ATOM 220 CA GLN A 44 -4.050 16.004 -17.639 1.00 42.00 C ATOM 221 C GLN A 44 -5.471 15.438 -17.432 1.00 41.18 C ATOM 222 O GLN A 44 -6.216 15.240 -18.396 1.00 40.95 O ATOM 223 CB GLN A 44 -3.679 15.994 -19.128 1.00 42.51 C ATOM 224 CG GLN A 44 -2.835 17.189 -19.587 1.00 44.75 C ATOM 225 CD GLN A 44 -2.633 17.237 -21.102 1.00 47.13 C ATOM 226 OE1 GLN A 44 -1.945 16.390 -21.681 1.00 48.37 O ATOM 227 NE2 GLN A 44 -3.224 18.240 -21.746 1.00 47.54 N ATOM 228 HE22 GLN A 44 -3.795 18.932 -21.219 1.00 0.00 H ATOM 229 HE21 GLN A 44 -3.115 18.332 -22.776 1.00 0.00 H ATOM 230 HN3 GLN A 44 -3.001 14.298 -17.156 1.00 0.00 H ATOM 231 HN2 GLN A 44 -3.238 15.367 -15.856 1.00 0.00 H ATOM 232 HN1 GLN A 44 -2.093 15.730 -17.058 1.00 0.00 H ATOM 233 N LYS A 45 -5.844 15.200 -16.171 1.00 40.32 N ATOM 234 CA LYS A 45 -7.128 14.584 -15.820 1.00 39.63 C ATOM 235 C LYS A 45 -7.982 15.471 -14.912 1.00 39.15 C ATOM 236 O LYS A 45 -7.490 16.423 -14.307 1.00 39.10 O ATOM 237 CB LYS A 45 -6.908 13.233 -15.130 1.00 39.57 C ATOM 238 CG LYS A 45 -6.457 12.120 -16.050 1.00 40.29 C ATOM 239 CD LYS A 45 -6.669 10.748 -15.426 1.00 40.69 C ATOM 240 CE LYS A 45 -5.704 10.461 -14.287 1.00 40.67 C ATOM 241 NZ LYS A 45 -5.960 9.104 -13.734 1.00 39.84 N ATOM 242 HZ1 LYS A 45 -6.936 9.055 -13.378 1.00 0.00 H ATOM 243 HZ2 LYS A 45 -5.827 8.395 -14.483 1.00 0.00 H ATOM 244 HZ3 LYS A 45 -5.296 8.917 -12.956 1.00 0.00 H ATOM 245 H LYS A 45 -5.194 15.464 -15.403 1.00 0.00 H ATOM 246 N ASP A 46 -9.270 15.147 -14.830 1.00 38.64 N ATOM 247 CA ASP A 46 -10.176 15.803 -13.895 1.00 37.86 C ATOM 248 C ASP A 46 -10.125 15.136 -12.518 1.00 36.48 C ATOM 249 O ASP A 46 -10.141 15.822 -11.495 1.00 36.72 O ATOM 250 CB ASP A 46 -11.603 15.789 -14.445 1.00 38.65 C ATOM 251 CG ASP A 46 -11.982 14.449 -15.064 1.00 40.39 C ATOM 252 OD1 ASP A 46 -11.315 13.431 -14.760 1.00 42.79 O ATOM 253 OD2 ASP A 46 -12.954 14.412 -15.858 1.00 43.13 O ATOM 254 H ASP A 46 -9.642 14.402 -15.453 1.00 0.00 H ATOM 255 N THR A 47 -10.050 13.805 -12.506 1.00 34.81 N ATOM 256 CA THR A 47 -10.071 13.022 -11.270 1.00 33.31 C ATOM 257 C THR A 47 -8.829 12.153 -11.137 1.00 31.91 C ATOM 258 O THR A 47 -8.424 11.476 -12.083 1.00 31.40 O ATOM 259 CB THR A 47 -11.344 12.146 -11.180 1.00 33.43 C ATOM 260 OG1 THR A 47 -12.482 13.003 -11.094 1.00 34.30 O ATOM 261 CG2 THR A 47 -11.324 11.232 -9.947 1.00 33.77 C ATOM 262 HG1 THR A 47 -13.304 12.454 -11.036 1.00 0.00 H ATOM 263 H THR A 47 -9.973 13.302 -13.413 1.00 0.00 H ATOM 264 N TYR A 48 -8.247 12.176 -9.944 1.00 29.97 N ATOM 265 CA TYR A 48 -7.081 11.364 -9.620 1.00 28.27 C ATOM 266 C TYR A 48 -7.326 10.518 -8.380 1.00 27.68 C ATOM 267 O TYR A 48 -8.227 10.813 -7.595 1.00 26.75 O ATOM 268 CB TYR A 48 -5.876 12.271 -9.359 1.00 28.18 C ATOM 269 CG TYR A 48 -5.517 13.189 -10.497 1.00 26.52 C ATOM 270 CD1 TYR A 48 -6.124 14.439 -10.636 1.00 25.68 C ATOM 271 CD2 TYR A 48 -4.552 12.818 -11.433 1.00 28.03 C ATOM 272 CE1 TYR A 48 -5.787 15.284 -11.674 1.00 25.79 C ATOM 273 CE2 TYR A 48 -4.214 13.655 -12.474 1.00 27.64 C ATOM 274 CZ TYR A 48 -4.824 14.889 -12.588 1.00 27.13 C ATOM 275 OH TYR A 48 -4.471 15.715 -13.624 1.00 27.05 O ATOM 276 HH TYR A 48 -4.992 16.555 -13.567 1.00 0.00 H ATOM 277 H TYR A 48 -8.640 12.800 -9.210 1.00 0.00 H ATOM 278 N THR A 49 -6.527 9.463 -8.216 1.00 26.52 N ATOM 279 CA THR A 49 -6.378 8.824 -6.912 1.00 26.00 C ATOM 280 C THR A 49 -5.337 9.603 -6.096 1.00 25.41 C ATOM 281 O THR A 49 -4.473 10.291 -6.658 1.00 24.72 O ATOM 282 CB THR A 49 -5.934 7.351 -7.015 1.00 26.09 C ATOM 283 OG1 THR A 49 -4.657 7.282 -7.662 1.00 27.24 O ATOM 284 CG2 THR A 49 -6.949 6.503 -7.797 1.00 26.73 C ATOM 285 HG1 THR A 49 -4.727 7.671 -8.570 1.00 0.00 H ATOM 286 H THR A 49 -6.001 9.089 -9.031 1.00 0.00 H ATOM 287 N MET A 50 -5.418 9.486 -4.774 1.00 25.25 N ATOM 288 CA MET A 50 -4.385 10.018 -3.887 1.00 25.10 C ATOM 289 C MET A 50 -3.015 9.430 -4.230 1.00 25.06 C ATOM 290 O MET A 50 -2.005 10.138 -4.220 1.00 24.08 O ATOM 291 CB MET A 50 -4.762 9.760 -2.424 1.00 25.86 C ATOM 292 CG MET A 50 -3.877 10.409 -1.369 1.00 26.55 C ATOM 293 SD MET A 50 -3.781 12.224 -1.347 1.00 31.26 S ATOM 294 CE MET A 50 -5.212 12.719 -2.240 1.00 26.55 C ATOM 295 H MET A 50 -6.240 9.002 -4.359 1.00 0.00 H ATOM 296 N LYS A 51 -2.992 8.140 -4.561 1.00 24.89 N ATOM 297 CA LYS A 51 -1.779 7.496 -5.063 1.00 25.80 C ATOM 298 C LYS A 51 -1.142 8.305 -6.194 1.00 25.15 C ATOM 299 O LYS A 51 0.062 8.592 -6.133 1.00 25.41 O ATOM 300 CB LYS A 51 -2.067 6.067 -5.528 1.00 26.37 C ATOM 301 CG LYS A 51 -0.829 5.318 -6.020 1.00 29.75 C ATOM 302 CD LYS A 51 -1.224 4.047 -6.767 1.00 34.25 C ATOM 303 CE LYS A 51 -0.060 3.066 -6.899 1.00 36.52 C ATOM 304 NZ LYS A 51 0.877 3.394 -8.021 1.00 39.00 N ATOM 305 HZ1 LYS A 51 0.356 3.381 -8.921 1.00 0.00 H ATOM 306 HZ2 LYS A 51 1.283 4.339 -7.867 1.00 0.00 H ATOM 307 HZ3 LYS A 51 1.640 2.688 -8.051 1.00 0.00 H ATOM 308 H LYS A 51 -3.860 7.576 -4.460 1.00 0.00 H ATOM 309 N GLU A 52 -1.938 8.690 -7.196 1.00 24.06 N ATOM 310 CA GLU A 52 -1.436 9.467 -8.346 1.00 23.99 C ATOM 311 C GLU A 52 -0.922 10.839 -7.926 1.00 22.47 C ATOM 312 O GLU A 52 0.154 11.278 -8.361 1.00 22.02 O ATOM 313 CB GLU A 52 -2.508 9.656 -9.426 1.00 24.05 C ATOM 314 CG GLU A 52 -2.773 8.450 -10.294 1.00 28.09 C ATOM 315 CD GLU A 52 -3.929 8.678 -11.238 1.00 31.18 C ATOM 316 OE1 GLU A 52 -5.049 8.968 -10.772 1.00 32.40 O ATOM 317 OE2 GLU A 52 -3.720 8.577 -12.461 1.00 34.97 O ATOM 318 H GLU A 52 -2.945 8.433 -7.164 1.00 0.00 H ATOM 319 N VAL A 53 -1.693 11.523 -7.084 1.00 21.04 N ATOM 320 CA VAL A 53 -1.281 12.845 -6.609 1.00 19.90 C ATOM 321 C VAL A 53 0.068 12.792 -5.885 1.00 19.96 C ATOM 322 O VAL A 53 0.941 13.629 -6.128 1.00 19.02 O ATOM 323 CB VAL A 53 -2.364 13.494 -5.727 1.00 19.64 C ATOM 324 CG1 VAL A 53 -1.878 14.812 -5.151 1.00 19.64 C ATOM 325 CG2 VAL A 53 -3.625 13.701 -6.548 1.00 19.10 C ATOM 326 H VAL A 53 -2.594 11.116 -6.761 1.00 0.00 H ATOM 327 N LEU A 54 0.235 11.812 -4.998 1.00 19.69 N ATOM 328 CA LEU A 54 1.490 11.635 -4.261 1.00 20.57 C ATOM 329 C LEU A 54 2.667 11.366 -5.206 1.00 20.54 C ATOM 330 O LEU A 54 3.738 11.957 -5.069 1.00 20.80 O ATOM 331 CB LEU A 54 1.345 10.493 -3.255 1.00 20.59 C ATOM 332 CG LEU A 54 0.497 10.787 -2.020 1.00 20.34 C ATOM 333 CD1 LEU A 54 0.147 9.478 -1.306 1.00 20.48 C ATOM 334 CD2 LEU A 54 1.234 11.730 -1.077 1.00 21.22 C ATOM 335 H LEU A 54 -0.549 11.152 -4.823 1.00 0.00 H ATOM 336 N PHE A 55 2.477 10.479 -6.170 1.00 21.48 N ATOM 337 CA PHE A 55 3.549 10.213 -7.129 1.00 21.96 C ATOM 338 C PHE A 55 3.900 11.417 -8.018 1.00 21.03 C ATOM 339 O PHE A 55 5.091 11.693 -8.219 1.00 20.58 O ATOM 340 CB PHE A 55 3.275 8.946 -7.916 1.00 22.68 C ATOM 341 CG PHE A 55 3.645 7.697 -7.164 1.00 26.47 C ATOM 342 CD1 PHE A 55 4.967 7.258 -7.131 1.00 29.41 C ATOM 343 CD2 PHE A 55 2.676 6.971 -6.473 1.00 28.52 C ATOM 344 CE1 PHE A 55 5.317 6.101 -6.424 1.00 30.04 C ATOM 345 CE2 PHE A 55 3.015 5.811 -5.774 1.00 30.44 C ATOM 346 CZ PHE A 55 4.337 5.378 -5.746 1.00 31.15 C ATOM 347 H PHE A 55 1.571 9.974 -6.245 1.00 0.00 H ATOM 348 N TYR A 56 2.893 12.159 -8.491 1.00 20.27 N ATOM 349 CA TYR A 56 3.146 13.370 -9.294 1.00 20.04 C ATOM 350 C TYR A 56 3.830 14.468 -8.484 1.00 19.04 C ATOM 351 O TYR A 56 4.785 15.102 -8.957 1.00 18.53 O ATOM 352 CB TYR A 56 1.865 13.911 -9.946 1.00 20.02 C ATOM 353 CG TYR A 56 1.394 13.123 -11.150 1.00 24.05 C ATOM 354 CD1 TYR A 56 2.298 12.688 -12.135 1.00 26.96 C ATOM 355 CD2 TYR A 56 0.046 12.831 -11.318 1.00 27.31 C ATOM 356 CE1 TYR A 56 1.853 11.964 -13.247 1.00 30.02 C ATOM 357 CE2 TYR A 56 -0.404 12.112 -12.418 1.00 29.50 C ATOM 358 CZ TYR A 56 0.498 11.683 -13.372 1.00 31.47 C ATOM 359 OH TYR A 56 0.033 10.978 -14.461 1.00 32.65 O ATOM 360 HH TYR A 56 0.793 10.743 -15.050 1.00 0.00 H ATOM 361 H TYR A 56 1.913 11.877 -8.289 1.00 0.00 H ATOM 362 N LEU A 57 3.358 14.696 -7.259 1.00 17.67 N ATOM 363 CA LEU A 57 4.034 15.659 -6.386 1.00 16.85 C ATOM 364 C LEU A 57 5.465 15.230 -6.067 1.00 16.53 C ATOM 365 O LEU A 57 6.372 16.070 -5.996 1.00 16.31 O ATOM 366 CB LEU A 57 3.233 15.876 -5.094 1.00 16.75 C ATOM 367 CG LEU A 57 1.993 16.733 -5.314 1.00 16.73 C ATOM 368 CD1 LEU A 57 1.191 16.756 -4.035 1.00 19.74 C ATOM 369 CD2 LEU A 57 2.345 18.158 -5.722 1.00 20.96 C ATOM 370 H LEU A 57 2.512 14.192 -6.924 1.00 0.00 H ATOM 371 N GLY A 58 5.671 13.922 -5.886 1.00 16.72 N ATOM 372 CA GLY A 58 7.000 13.397 -5.609 1.00 16.95 C ATOM 373 C GLY A 58 7.917 13.674 -6.785 1.00 17.48 C ATOM 374 O GLY A 58 9.055 14.115 -6.593 1.00 18.12 O ATOM 375 H GLY A 58 4.866 13.266 -5.944 1.00 0.00 H ATOM 376 N GLN A 59 7.420 13.426 -7.992 1.00 17.48 N ATOM 377 CA GLN A 59 8.220 13.686 -9.207 1.00 18.19 C ATOM 378 C GLN A 59 8.515 15.173 -9.398 1.00 17.31 C ATOM 379 O GLN A 59 9.608 15.550 -9.832 1.00 17.58 O ATOM 380 CB GLN A 59 7.583 13.090 -10.454 1.00 19.15 C ATOM 381 CG GLN A 59 7.712 11.552 -10.512 1.00 21.86 C ATOM 382 CD GLN A 59 9.158 11.052 -10.471 1.00 22.24 C ATOM 383 OE1 GLN A 59 9.491 10.129 -9.715 1.00 28.12 O ATOM 384 NE2 GLN A 59 10.010 11.658 -11.260 1.00 22.78 N ATOM 385 HE22 GLN A 59 9.688 12.429 -11.879 1.00 0.00 H ATOM 386 HE21 GLN A 59 11.009 11.368 -11.267 1.00 0.00 H ATOM 387 H GLN A 59 6.457 13.044 -8.083 1.00 0.00 H ATOM 388 N TYR A 60 7.546 16.013 -9.058 1.00 15.77 N ATOM 389 CA TYR A 60 7.753 17.459 -9.094 1.00 14.81 C ATOM 390 C TYR A 60 8.930 17.847 -8.178 1.00 15.20 C ATOM 391 O TYR A 60 9.882 18.531 -8.591 1.00 15.43 O ATOM 392 CB TYR A 60 6.452 18.173 -8.699 1.00 14.08 C ATOM 393 CG TYR A 60 6.549 19.683 -8.697 1.00 14.04 C ATOM 394 CD1 TYR A 60 6.251 20.421 -9.856 1.00 15.38 C ATOM 395 CD2 TYR A 60 6.917 20.374 -7.542 1.00 13.84 C ATOM 396 CE1 TYR A 60 6.345 21.812 -9.869 1.00 15.16 C ATOM 397 CE2 TYR A 60 7.000 21.759 -7.535 1.00 13.70 C ATOM 398 CZ TYR A 60 6.718 22.472 -8.705 1.00 15.69 C ATOM 399 OH TYR A 60 6.807 23.837 -8.705 1.00 15.63 O ATOM 400 HH TYR A 60 7.731 24.106 -8.474 1.00 0.00 H ATOM 401 H TYR A 60 6.623 15.636 -8.761 1.00 0.00 H ATOM 402 N ILE A 61 8.883 17.370 -6.939 1.00 14.63 N ATOM 403 CA ILE A 61 9.937 17.609 -5.968 1.00 15.23 C ATOM 404 C ILE A 61 11.293 17.106 -6.491 1.00 16.25 C ATOM 405 O ILE A 61 12.289 17.829 -6.419 1.00 16.79 O ATOM 406 CB ILE A 61 9.605 16.956 -4.618 1.00 15.41 C ATOM 407 CG1 ILE A 61 8.466 17.748 -3.969 1.00 14.32 C ATOM 408 CG2 ILE A 61 10.833 16.969 -3.703 1.00 15.34 C ATOM 409 CD1 ILE A 61 7.738 17.000 -2.850 1.00 16.04 C ATOM 410 H ILE A 61 8.059 16.803 -6.653 1.00 0.00 H ATOM 411 N MET A 62 11.318 15.899 -7.041 1.00 17.57 N ATOM 412 CA MET A 62 12.601 15.312 -7.443 1.00 19.10 C ATOM 413 C MET A 62 13.157 16.000 -8.664 1.00 19.61 C ATOM 414 O MET A 62 14.338 16.358 -8.678 1.00 20.87 O ATOM 415 CB MET A 62 12.433 13.844 -7.764 1.00 20.03 C ATOM 416 CG MET A 62 11.803 13.158 -6.673 1.00 22.86 C ATOM 417 SD MET A 62 12.898 12.956 -5.341 1.00 31.53 S ATOM 418 CE MET A 62 12.500 11.233 -5.269 1.00 25.99 C ATOM 419 H MET A 62 10.433 15.372 -7.186 1.00 0.00 H ATOM 420 N THR A 63 12.300 16.185 -9.667 1.00 19.47 N ATOM 421 CA THR A 63 12.682 16.792 -10.951 1.00 19.78 C ATOM 422 C THR A 63 13.263 18.176 -10.729 1.00 19.40 C ATOM 423 O THR A 63 14.306 18.509 -11.299 1.00 20.44 O ATOM 424 CB THR A 63 11.508 16.829 -11.946 1.00 20.11 C ATOM 425 OG1 THR A 63 11.113 15.480 -12.258 1.00 22.54 O ATOM 426 CG2 THR A 63 11.916 17.522 -13.251 1.00 21.67 C ATOM 427 HG1 THR A 63 10.833 15.019 -11.428 1.00 0.00 H ATOM 428 H THR A 63 11.313 15.886 -9.536 1.00 0.00 H ATOM 429 N LYS A 64 12.628 18.954 -9.853 1.00 18.11 N ATOM 430 CA LYS A 64 13.053 20.337 -9.583 1.00 17.58 C ATOM 431 C LYS A 64 14.129 20.467 -8.511 1.00 17.82 C ATOM 432 O LYS A 64 14.554 21.594 -8.188 1.00 17.86 O ATOM 433 CB LYS A 64 11.839 21.195 -9.214 1.00 17.18 C ATOM 434 CG LYS A 64 10.904 21.439 -10.380 1.00 15.74 C ATOM 435 CD LYS A 64 9.896 22.522 -10.053 1.00 15.56 C ATOM 436 CE LYS A 64 10.510 23.904 -10.285 1.00 15.18 C ATOM 437 NZ LYS A 64 9.516 24.983 -10.078 1.00 15.90 N ATOM 438 HZ1 LYS A 64 8.726 24.858 -10.743 1.00 0.00 H ATOM 439 HZ2 LYS A 64 9.159 24.941 -9.102 1.00 0.00 H ATOM 440 HZ3 LYS A 64 9.968 25.905 -10.244 1.00 0.00 H ATOM 441 H LYS A 64 11.806 18.572 -9.344 1.00 0.00 H ATOM 442 N ARG A 65 14.544 19.326 -7.944 1.00 17.83 N ATOM 443 CA ARG A 65 15.586 19.262 -6.926 1.00 19.06 C ATOM 444 C ARG A 65 15.262 20.188 -5.747 1.00 18.57 C ATOM 445 O ARG A 65 16.098 20.964 -5.292 1.00 18.12 O ATOM 446 CB ARG A 65 16.973 19.571 -7.537 1.00 19.88 C ATOM 447 CG ARG A 65 17.338 18.729 -8.743 1.00 23.39 C ATOM 448 CD ARG A 65 18.703 19.165 -9.296 1.00 30.52 C ATOM 449 NE ARG A 65 19.060 18.473 -10.534 1.00 34.87 N ATOM 450 CZ ARG A 65 19.661 17.286 -10.592 1.00 37.26 C ATOM 451 NH1 ARG A 65 19.981 16.633 -9.474 1.00 38.58 N ATOM 452 NH2 ARG A 65 19.942 16.749 -11.774 1.00 37.70 N ATOM 453 HE ARG A 65 18.828 18.941 -11.433 1.00 0.00 H ATOM 454 HH12 ARG A 65 20.450 15.706 -9.529 1.00 0.00 H ATOM 455 HH11 ARG A 65 19.761 17.050 -8.547 1.00 0.00 H ATOM 456 HH22 ARG A 65 20.411 15.822 -11.826 1.00 0.00 H ATOM 457 HH21 ARG A 65 19.693 17.255 -12.648 1.00 0.00 H ATOM 458 H ARG A 65 14.098 18.437 -8.247 1.00 0.00 H ATOM 459 N LEU A 66 14.026 20.094 -5.256 1.00 18.74 N ATOM 460 CA LEU A 66 13.605 20.903 -4.114 1.00 20.03 C ATOM 461 C LEU A 66 14.118 20.356 -2.766 1.00 21.93 C ATOM 462 O LEU A 66 14.060 21.037 -1.748 1.00 23.11 O ATOM 463 CB LEU A 66 12.073 21.115 -4.116 1.00 18.58 C ATOM 464 CG LEU A 66 11.445 21.799 -5.345 1.00 18.75 C ATOM 465 CD1 LEU A 66 9.930 21.922 -5.197 1.00 17.25 C ATOM 466 CD2 LEU A 66 12.072 23.172 -5.590 1.00 19.27 C ATOM 467 H LEU A 66 13.351 19.434 -5.693 1.00 0.00 H ATOM 468 N TYR A 67 14.665 19.147 -2.772 1.00 24.74 N ATOM 469 CA TYR A 67 15.165 18.535 -1.540 1.00 27.68 C ATOM 470 C TYR A 67 16.629 18.885 -1.342 1.00 29.75 C ATOM 471 O TYR A 67 17.332 19.182 -2.309 1.00 30.34 O ATOM 472 CB TYR A 67 14.997 17.013 -1.581 1.00 27.61 C ATOM 473 CG TYR A 67 15.699 16.365 -2.755 1.00 27.65 C ATOM 474 CD1 TYR A 67 17.001 15.880 -2.631 1.00 31.22 C ATOM 475 CD2 TYR A 67 15.073 16.264 -3.998 1.00 28.52 C ATOM 476 CE1 TYR A 67 17.654 15.304 -3.716 1.00 31.42 C ATOM 477 CE2 TYR A 67 15.716 15.690 -5.079 1.00 29.68 C ATOM 478 CZ TYR A 67 17.007 15.214 -4.931 1.00 32.35 C ATOM 479 OH TYR A 67 17.656 14.644 -6.004 1.00 35.93 O ATOM 480 HH TYR A 67 18.563 14.360 -5.727 1.00 0.00 H ATOM 481 H TYR A 67 14.740 18.625 -3.668 1.00 0.00 H ATOM 482 N ASP A 68 17.072 18.822 -0.086 1.00 32.67 N ATOM 483 CA ASP A 68 18.445 19.131 0.288 1.00 34.65 C ATOM 484 C ASP A 68 19.363 17.979 -0.132 1.00 35.76 C ATOM 485 O ASP A 68 19.133 16.824 0.211 1.00 35.41 O ATOM 486 CB ASP A 68 18.519 19.404 1.798 1.00 34.92 C ATOM 487 CG ASP A 68 19.758 20.216 2.213 1.00 36.46 C ATOM 488 OD1 ASP A 68 19.672 20.919 3.239 1.00 38.21 O ATOM 489 OD2 ASP A 68 20.811 20.155 1.543 1.00 38.28 O ATOM 490 H ASP A 68 16.406 18.539 0.661 1.00 0.00 H ATOM 491 N GLU A 69 20.396 18.317 -0.897 1.00 37.05 N ATOM 492 CA GLU A 69 21.370 17.344 -1.396 1.00 38.45 C ATOM 493 C GLU A 69 22.043 16.572 -0.252 1.00 38.43 C ATOM 494 O GLU A 69 22.272 15.363 -0.353 1.00 38.93 O ATOM 495 CB GLU A 69 22.431 18.054 -2.241 1.00 38.81 C ATOM 496 CG GLU A 69 21.885 19.141 -3.165 1.00 40.93 C ATOM 497 CD GLU A 69 22.857 20.288 -3.334 1.00 44.36 C ATOM 498 OE1 GLU A 69 24.036 20.032 -3.681 1.00 46.28 O ATOM 499 OE2 GLU A 69 22.442 21.451 -3.116 1.00 46.16 O ATOM 500 H GLU A 69 20.518 19.318 -1.153 1.00 0.00 H ATOM 501 N LYS A 70 22.343 17.282 0.831 1.00 38.48 N ATOM 502 CA LYS A 70 23.004 16.701 1.995 1.00 38.43 C ATOM 503 C LYS A 70 22.051 16.362 3.143 1.00 37.91 C ATOM 504 O LYS A 70 22.482 15.840 4.174 1.00 38.30 O ATOM 505 CB LYS A 70 24.115 17.635 2.483 1.00 38.71 C ATOM 506 CG LYS A 70 25.519 17.216 2.048 1.00 40.29 C ATOM 507 CD LYS A 70 26.343 16.672 3.219 1.00 42.39 C ATOM 508 CE LYS A 70 25.952 15.255 3.624 1.00 43.32 C ATOM 509 NZ LYS A 70 26.896 14.708 4.648 1.00 44.75 N ATOM 510 HZ1 LYS A 70 27.859 14.689 4.255 1.00 0.00 H ATOM 511 HZ2 LYS A 70 26.877 15.313 5.493 1.00 0.00 H ATOM 512 HZ3 LYS A 70 26.606 13.743 4.905 1.00 0.00 H ATOM 513 H LYS A 70 22.097 18.292 0.849 1.00 0.00 H ATOM 514 N GLN A 71 20.765 16.664 2.963 1.00 37.07 N ATOM 515 CA GLN A 71 19.725 16.295 3.921 1.00 36.46 C ATOM 516 C GLN A 71 18.472 15.932 3.126 1.00 35.46 C ATOM 517 O GLN A 71 17.509 16.697 3.083 1.00 35.31 O ATOM 518 CB GLN A 71 19.441 17.432 4.917 1.00 36.96 C ATOM 519 CG GLN A 71 20.663 17.894 5.724 1.00 38.97 C ATOM 520 CD GLN A 71 20.317 18.570 7.037 1.00 40.40 C ATOM 521 OE1 GLN A 71 19.284 19.231 7.166 1.00 41.43 O ATOM 522 NE2 GLN A 71 21.200 18.414 8.027 1.00 41.54 N ATOM 523 HE22 GLN A 71 22.059 17.847 7.874 1.00 0.00 H ATOM 524 HE21 GLN A 71 21.029 18.859 8.951 1.00 0.00 H ATOM 525 H GLN A 71 20.491 17.184 2.105 1.00 0.00 H ATOM 526 N GLN A 72 18.495 14.750 2.512 1.00 34.22 N ATOM 527 CA GLN A 72 17.544 14.402 1.447 1.00 33.30 C ATOM 528 C GLN A 72 16.071 14.319 1.853 1.00 32.00 C ATOM 529 O GLN A 72 15.200 14.438 0.997 1.00 31.81 O ATOM 530 CB GLN A 72 18.006 13.174 0.639 1.00 33.80 C ATOM 531 CG GLN A 72 19.501 13.231 0.254 1.00 35.70 C ATOM 532 CD GLN A 72 19.821 12.719 -1.151 1.00 39.01 C ATOM 533 OE1 GLN A 72 19.080 11.921 -1.729 1.00 40.89 O ATOM 534 NE2 GLN A 72 20.942 13.191 -1.706 1.00 39.70 N ATOM 535 HE22 GLN A 72 21.538 13.863 -1.182 1.00 0.00 H ATOM 536 HE21 GLN A 72 21.218 12.886 -2.661 1.00 0.00 H ATOM 537 H GLN A 72 19.210 14.050 2.796 1.00 0.00 H ATOM 538 N HIS A 73 15.795 14.153 3.145 1.00 30.75 N ATOM 539 CA HIS A 73 14.407 14.054 3.621 1.00 29.60 C ATOM 540 C HIS A 73 13.711 15.415 3.737 1.00 27.85 C ATOM 541 O HIS A 73 12.489 15.470 3.918 1.00 27.19 O ATOM 542 CB HIS A 73 14.320 13.320 4.969 1.00 30.52 C ATOM 543 CG HIS A 73 14.546 11.838 4.879 1.00 33.15 C ATOM 544 ND1 HIS A 73 15.326 11.147 5.786 1.00 36.20 N ATOM 545 CD2 HIS A 73 14.088 10.914 4.000 1.00 35.77 C ATOM 546 CE1 HIS A 73 15.336 9.864 5.469 1.00 35.92 C ATOM 547 NE2 HIS A 73 14.590 9.695 4.391 1.00 37.30 N ATOM 548 H HIS A 73 16.575 14.092 3.830 1.00 0.00 H ATOM 549 N ILE A 74 14.477 16.503 3.644 1.00 25.78 N ATOM 550 CA ILE A 74 13.894 17.837 3.809 1.00 23.74 C ATOM 551 C ILE A 74 13.643 18.530 2.468 1.00 22.22 C ATOM 552 O ILE A 74 14.570 18.751 1.678 1.00 21.69 O ATOM 553 CB ILE A 74 14.714 18.759 4.771 1.00 24.13 C ATOM 554 CG1 ILE A 74 15.095 18.016 6.064 1.00 25.18 C ATOM 555 CG2 ILE A 74 13.919 20.012 5.111 1.00 24.26 C ATOM 556 CD1 ILE A 74 13.918 17.411 6.831 1.00 28.22 C ATOM 557 H ILE A 74 15.495 16.404 3.453 1.00 0.00 H ATOM 558 N VAL A 75 12.375 18.846 2.225 1.00 21.24 N ATOM 559 CA VAL A 75 11.949 19.550 1.011 1.00 19.90 C ATOM 560 C VAL A 75 11.850 21.051 1.320 1.00 19.89 C ATOM 561 O VAL A 75 11.172 21.442 2.258 1.00 19.95 O ATOM 562 CB VAL A 75 10.578 19.031 0.521 1.00 19.86 C ATOM 563 CG1 VAL A 75 10.087 19.821 -0.718 1.00 18.45 C ATOM 564 CG2 VAL A 75 10.659 17.547 0.196 1.00 19.96 C ATOM 565 H VAL A 75 11.654 18.583 2.926 1.00 0.00 H ATOM 566 N TYR A 76 12.536 21.875 0.531 1.00 19.39 N ATOM 567 CA TYR A 76 12.503 23.327 0.702 1.00 19.57 C ATOM 568 C TYR A 76 11.711 23.932 -0.429 1.00 19.25 C ATOM 569 O TYR A 76 12.026 23.710 -1.598 1.00 19.56 O ATOM 570 CB TYR A 76 13.919 23.902 0.722 1.00 20.14 C ATOM 571 CG TYR A 76 14.654 23.570 1.998 1.00 20.29 C ATOM 572 CD1 TYR A 76 14.475 24.346 3.133 1.00 21.31 C ATOM 573 CD2 TYR A 76 15.498 22.457 2.077 1.00 21.57 C ATOM 574 CE1 TYR A 76 15.125 24.051 4.312 1.00 22.96 C ATOM 575 CE2 TYR A 76 16.158 22.154 3.262 1.00 23.56 C ATOM 576 CZ TYR A 76 15.955 22.955 4.371 1.00 22.19 C ATOM 577 OH TYR A 76 16.593 22.672 5.558 1.00 25.53 O ATOM 578 HH TYR A 76 16.334 23.343 6.239 1.00 0.00 H ATOM 579 H TYR A 76 13.115 21.472 -0.233 1.00 0.00 H ATOM 580 N CYS A 77 10.682 24.694 -0.075 1.00 18.88 N ATOM 581 CA CYS A 77 9.706 25.162 -1.066 1.00 18.60 C ATOM 582 C CYS A 77 9.302 26.639 -0.930 1.00 18.49 C ATOM 583 O CYS A 77 8.339 27.088 -1.559 1.00 17.01 O ATOM 584 CB CYS A 77 8.476 24.239 -1.073 1.00 18.43 C ATOM 585 SG CYS A 77 7.777 23.867 0.534 1.00 20.19 S ATOM 586 H CYS A 77 10.566 24.964 0.923 1.00 0.00 H ATOM 587 N SER A 78 10.063 27.409 -0.154 1.00 18.83 N ATOM 588 CA SER A 78 9.766 28.828 0.049 1.00 20.28 C ATOM 589 C SER A 78 9.821 29.660 -1.233 1.00 19.96 C ATOM 590 O SER A 78 9.101 30.666 -1.364 1.00 21.61 O ATOM 591 CB SER A 78 10.723 29.434 1.083 1.00 20.68 C ATOM 592 OG SER A 78 12.015 29.602 0.504 1.00 24.91 O ATOM 593 HG SER A 78 12.362 28.722 0.212 1.00 0.00 H ATOM 594 H SER A 78 10.889 26.991 0.320 1.00 0.00 H ATOM 595 N ASN A 79 10.676 29.250 -2.162 1.00 19.22 N ATOM 596 CA ASN A 79 10.835 29.955 -3.423 1.00 18.59 C ATOM 597 C ASN A 79 10.145 29.208 -4.568 1.00 17.47 C ATOM 598 O ASN A 79 10.527 29.346 -5.734 1.00 17.78 O ATOM 599 CB ASN A 79 12.324 30.164 -3.711 1.00 19.03 C ATOM 600 CG ASN A 79 13.069 28.873 -3.907 1.00 21.16 C ATOM 601 OD1 ASN A 79 12.504 27.771 -3.802 1.00 23.56 O ATOM 602 ND2 ASN A 79 14.349 28.989 -4.212 1.00 23.88 N ATOM 603 HD22 ASN A 79 14.782 29.932 -4.290 1.00 0.00 H ATOM 604 HD21 ASN A 79 14.924 28.138 -4.374 1.00 0.00 H ATOM 605 H ASN A 79 11.248 28.400 -1.982 1.00 0.00 H ATOM 606 N ASP A 80 9.108 28.444 -4.232 1.00 16.04 N ATOM 607 CA ASP A 80 8.421 27.624 -5.229 1.00 15.29 C ATOM 608 C ASP A 80 6.905 27.693 -5.030 1.00 15.90 C ATOM 609 O ASP A 80 6.427 27.949 -3.928 1.00 15.35 O ATOM 610 CB ASP A 80 8.924 26.178 -5.118 1.00 15.35 C ATOM 611 CG ASP A 80 8.583 25.340 -6.337 1.00 14.49 C ATOM 612 OD1 ASP A 80 9.414 25.263 -7.266 1.00 15.40 O ATOM 613 OD2 ASP A 80 7.478 24.748 -6.372 1.00 15.14 O ATOM 614 H ASP A 80 8.781 28.430 -3.245 1.00 0.00 H ATOM 615 N LEU A 81 6.151 27.472 -6.105 1.00 15.96 N ATOM 616 CA LEU A 81 4.696 27.388 -6.012 1.00 16.81 C ATOM 617 C LEU A 81 4.258 26.318 -5.006 1.00 15.78 C ATOM 618 O LEU A 81 3.214 26.462 -4.367 1.00 16.48 O ATOM 619 CB LEU A 81 4.115 27.085 -7.404 1.00 17.64 C ATOM 620 CG LEU A 81 2.690 26.556 -7.588 1.00 21.75 C ATOM 621 CD1 LEU A 81 1.650 27.618 -7.290 1.00 23.90 C ATOM 622 CD2 LEU A 81 2.516 26.036 -9.014 1.00 25.01 C ATOM 623 H LEU A 81 6.609 27.357 -7.032 1.00 0.00 H ATOM 624 N LEU A 82 5.044 25.246 -4.859 1.00 15.01 N ATOM 625 CA LEU A 82 4.729 24.221 -3.877 1.00 15.12 C ATOM 626 C LEU A 82 4.578 24.808 -2.459 1.00 15.65 C ATOM 627 O LEU A 82 3.730 24.353 -1.684 1.00 15.28 O ATOM 628 CB LEU A 82 5.790 23.107 -3.896 1.00 15.58 C ATOM 629 CG LEU A 82 5.527 21.952 -2.922 1.00 15.58 C ATOM 630 CD1 LEU A 82 4.140 21.303 -3.190 1.00 17.30 C ATOM 631 CD2 LEU A 82 6.687 20.938 -3.013 1.00 16.73 C ATOM 632 H LEU A 82 5.891 25.144 -5.454 1.00 0.00 H ATOM 633 N GLY A 83 5.377 25.825 -2.130 1.00 15.97 N ATOM 634 CA GLY A 83 5.252 26.501 -0.825 1.00 17.57 C ATOM 635 C GLY A 83 3.949 27.269 -0.682 1.00 18.45 C ATOM 636 O GLY A 83 3.385 27.335 0.417 1.00 19.04 O ATOM 637 H GLY A 83 6.100 26.146 -2.805 1.00 0.00 H ATOM 638 N ASP A 84 3.474 27.852 -1.782 1.00 19.61 N ATOM 639 CA ASP A 84 2.166 28.518 -1.821 1.00 21.32 C ATOM 640 C ASP A 84 1.053 27.505 -1.574 1.00 21.24 C ATOM 641 O ASP A 84 0.114 27.769 -0.814 1.00 22.12 O ATOM 642 CB ASP A 84 1.932 29.201 -3.172 1.00 22.17 C ATOM 643 CG ASP A 84 2.926 30.323 -3.455 1.00 26.25 C ATOM 644 OD1 ASP A 84 3.389 30.982 -2.502 1.00 30.90 O ATOM 645 OD2 ASP A 84 3.235 30.551 -4.646 1.00 32.32 O ATOM 646 H ASP A 84 4.052 27.835 -2.646 1.00 0.00 H ATOM 647 N LEU A 85 1.164 26.352 -2.228 1.00 20.91 N ATOM 648 CA LEU A 85 0.191 25.271 -2.103 1.00 21.37 C ATOM 649 C LEU A 85 0.086 24.788 -0.659 1.00 21.19 C ATOM 650 O LEU A 85 -1.018 24.611 -0.132 1.00 21.88 O ATOM 651 CB LEU A 85 0.603 24.108 -3.010 1.00 21.88 C ATOM 652 CG LEU A 85 -0.308 22.902 -3.232 1.00 25.13 C ATOM 653 CD1 LEU A 85 -1.459 23.312 -4.122 1.00 27.34 C ATOM 654 CD2 LEU A 85 0.488 21.774 -3.899 1.00 26.52 C ATOM 655 H LEU A 85 1.981 26.214 -2.857 1.00 0.00 H ATOM 656 N PHE A 86 1.241 24.597 -0.027 1.00 19.84 N ATOM 657 CA PHE A 86 1.343 23.925 1.267 1.00 20.27 C ATOM 658 C PHE A 86 1.361 24.868 2.464 1.00 21.10 C ATOM 659 O PHE A 86 1.090 24.435 3.595 1.00 22.18 O ATOM 660 CB PHE A 86 2.588 23.023 1.288 1.00 19.61 C ATOM 661 CG PHE A 86 2.392 21.676 0.629 1.00 18.40 C ATOM 662 CD1 PHE A 86 1.215 21.364 -0.075 1.00 19.26 C ATOM 663 CD2 PHE A 86 3.400 20.718 0.704 1.00 18.54 C ATOM 664 CE1 PHE A 86 1.050 20.118 -0.672 1.00 18.69 C ATOM 665 CE2 PHE A 86 3.238 19.461 0.110 1.00 17.78 C ATOM 666 CZ PHE A 86 2.058 19.171 -0.580 1.00 17.60 C ATOM 667 H PHE A 86 2.113 24.943 -0.475 1.00 0.00 H ATOM 668 N GLY A 87 1.717 26.129 2.230 1.00 21.30 N ATOM 669 CA GLY A 87 1.772 27.139 3.300 1.00 22.29 C ATOM 670 C GLY A 87 2.938 27.011 4.269 1.00 23.02 C ATOM 671 O GLY A 87 2.879 27.533 5.389 1.00 23.41 O ATOM 672 H GLY A 87 1.964 26.410 1.260 1.00 0.00 H ATOM 673 N VAL A 88 3.995 26.318 3.840 1.00 22.84 N ATOM 674 CA VAL A 88 5.214 26.128 4.621 1.00 22.76 C ATOM 675 C VAL A 88 6.460 26.458 3.775 1.00 22.99 C ATOM 676 O VAL A 88 6.417 26.324 2.546 1.00 22.27 O ATOM 677 CB VAL A 88 5.322 24.677 5.192 1.00 22.73 C ATOM 678 CG1 VAL A 88 4.128 24.361 6.077 1.00 24.00 C ATOM 679 CG2 VAL A 88 5.420 23.633 4.069 1.00 23.04 C ATOM 680 H VAL A 88 3.948 25.888 2.894 1.00 0.00 H ATOM 681 N PRO A 89 7.565 26.899 4.423 1.00 22.90 N ATOM 682 CA PRO A 89 8.833 27.064 3.693 1.00 23.04 C ATOM 683 C PRO A 89 9.555 25.742 3.459 1.00 22.84 C ATOM 684 O PRO A 89 10.402 25.642 2.569 1.00 23.06 O ATOM 685 CB PRO A 89 9.667 27.947 4.625 1.00 23.27 C ATOM 686 CG PRO A 89 9.122 27.682 5.987 1.00 23.41 C ATOM 687 CD PRO A 89 7.653 27.403 5.814 1.00 23.06 C ATOM 688 N SER A 90 9.222 24.745 4.271 1.00 22.82 N ATOM 689 CA SER A 90 9.847 23.436 4.205 1.00 23.28 C ATOM 690 C SER A 90 9.046 22.404 4.982 1.00 22.87 C ATOM 691 O SER A 90 8.166 22.747 5.783 1.00 23.08 O ATOM 692 CB SER A 90 11.293 23.499 4.717 1.00 23.50 C ATOM 693 OG SER A 90 11.333 23.808 6.102 1.00 25.98 O ATOM 694 HG SER A 90 12.275 23.842 6.404 1.00 0.00 H ATOM 695 H SER A 90 8.483 24.909 4.984 1.00 0.00 H ATOM 696 N PHE A 91 9.353 21.136 4.723 1.00 22.27 N ATOM 697 CA PHE A 91 8.768 20.005 5.439 1.00 22.20 C ATOM 698 C PHE A 91 9.636 18.772 5.229 1.00 22.46 C ATOM 699 O PHE A 91 10.411 18.714 4.280 1.00 22.07 O ATOM 700 CB PHE A 91 7.322 19.732 4.985 1.00 21.71 C ATOM 701 CG PHE A 91 7.192 19.329 3.535 1.00 21.12 C ATOM 702 CD1 PHE A 91 7.196 17.988 3.172 1.00 19.33 C ATOM 703 CD2 PHE A 91 7.029 20.303 2.541 1.00 20.10 C ATOM 704 CE1 PHE A 91 7.071 17.611 1.835 1.00 20.29 C ATOM 705 CE2 PHE A 91 6.897 19.946 1.201 1.00 20.64 C ATOM 706 CZ PHE A 91 6.907 18.590 0.850 1.00 21.12 C ATOM 707 H PHE A 91 10.045 20.940 3.972 1.00 0.00 H ATOM 708 N SER A 92 9.493 17.785 6.112 1.00 22.66 N ATOM 709 CA SER A 92 10.158 16.499 5.943 1.00 22.93 C ATOM 710 C SER A 92 9.232 15.503 5.275 1.00 22.56 C ATOM 711 O SER A 92 8.034 15.473 5.540 1.00 22.92 O ATOM 712 CB SER A 92 10.594 15.916 7.291 1.00 22.91 C ATOM 713 OG SER A 92 11.200 14.646 7.096 1.00 24.76 O ATOM 714 HG SER A 92 11.479 14.277 7.971 1.00 0.00 H ATOM 715 H SER A 92 8.890 17.936 6.946 1.00 0.00 H ATOM 716 N VAL A 93 9.799 14.660 4.419 1.00 23.18 N ATOM 717 CA VAL A 93 9.015 13.628 3.753 1.00 23.52 C ATOM 718 C VAL A 93 8.582 12.568 4.765 1.00 24.21 C ATOM 719 O VAL A 93 7.729 11.742 4.469 1.00 24.32 O ATOM 720 CB VAL A 93 9.762 12.976 2.558 1.00 24.09 C ATOM 721 CG1 VAL A 93 10.096 14.016 1.496 1.00 23.94 C ATOM 722 CG2 VAL A 93 11.031 12.255 3.023 1.00 24.29 C ATOM 723 H VAL A 93 10.817 14.738 4.221 1.00 0.00 H ATOM 724 N LYS A 94 9.163 12.614 5.959 1.00 25.31 N ATOM 725 CA LYS A 94 8.790 11.693 7.037 1.00 27.25 C ATOM 726 C LYS A 94 7.522 12.113 7.784 1.00 27.80 C ATOM 727 O LYS A 94 6.937 11.310 8.524 1.00 28.29 O ATOM 728 CB LYS A 94 9.958 11.514 8.014 1.00 27.48 C ATOM 729 CG LYS A 94 11.121 10.733 7.417 1.00 29.50 C ATOM 730 CD LYS A 94 10.626 9.451 6.752 1.00 34.30 C ATOM 731 CE LYS A 94 11.748 8.687 6.083 1.00 37.03 C ATOM 732 NZ LYS A 94 11.174 7.604 5.238 1.00 39.00 N ATOM 733 HZ1 LYS A 94 10.620 6.957 5.835 1.00 0.00 H ATOM 734 HZ2 LYS A 94 10.557 8.022 4.513 1.00 0.00 H ATOM 735 HZ3 LYS A 94 11.945 7.079 4.778 1.00 0.00 H ATOM 736 H LYS A 94 9.903 13.323 6.134 1.00 0.00 H ATOM 737 N GLU A 95 7.111 13.366 7.586 1.00 27.94 N ATOM 738 CA GLU A 95 5.916 13.944 8.223 1.00 28.54 C ATOM 739 C GLU A 95 4.658 13.494 7.474 1.00 28.21 C ATOM 740 O GLU A 95 3.992 14.296 6.807 1.00 27.68 O ATOM 741 CB GLU A 95 5.989 15.486 8.237 1.00 29.10 C ATOM 742 CG GLU A 95 7.155 16.141 9.001 1.00 31.81 C ATOM 743 CD GLU A 95 7.369 17.614 8.614 1.00 34.44 C ATOM 744 OE1 GLU A 95 6.399 18.304 8.249 1.00 37.43 O ATOM 745 OE2 GLU A 95 8.514 18.097 8.655 1.00 36.72 O ATOM 746 H GLU A 95 7.666 13.969 6.946 1.00 0.00 H ATOM 747 N HIS A 96 4.322 12.216 7.592 1.00 27.62 N ATOM 748 CA HIS A 96 3.293 11.611 6.740 1.00 27.64 C ATOM 749 C HIS A 96 1.892 12.183 6.920 1.00 27.06 C ATOM 750 O HIS A 96 1.230 12.479 5.937 1.00 27.15 O ATOM 751 CB HIS A 96 3.275 10.087 6.876 1.00 27.53 C ATOM 752 CG HIS A 96 4.582 9.442 6.533 1.00 29.54 C ATOM 753 ND1 HIS A 96 5.237 8.587 7.393 1.00 32.33 N ATOM 754 CD2 HIS A 96 5.367 9.545 5.434 1.00 30.74 C ATOM 755 CE1 HIS A 96 6.365 8.183 6.836 1.00 32.55 C ATOM 756 NE2 HIS A 96 6.467 8.750 5.646 1.00 32.26 N ATOM 757 H HIS A 96 4.800 11.629 8.306 1.00 0.00 H ATOM 758 N ARG A 97 1.430 12.315 8.160 1.00 26.46 N ATOM 759 CA ARG A 97 0.096 12.867 8.381 1.00 26.21 C ATOM 760 C ARG A 97 0.019 14.318 7.910 1.00 25.06 C ATOM 761 O ARG A 97 -0.987 14.719 7.330 1.00 24.63 O ATOM 762 CB ARG A 97 -0.345 12.719 9.842 1.00 27.07 C ATOM 763 CG ARG A 97 -0.840 11.312 10.162 1.00 29.73 C ATOM 764 CD ARG A 97 -1.383 11.207 11.583 1.00 34.01 C ATOM 765 NE ARG A 97 -0.331 11.322 12.587 1.00 38.24 N ATOM 766 CZ ARG A 97 -0.483 11.043 13.882 1.00 40.94 C ATOM 767 NH1 ARG A 97 -1.652 10.620 14.353 1.00 40.63 N ATOM 768 NH2 ARG A 97 0.547 11.187 14.716 1.00 42.49 N ATOM 769 HE ARG A 97 0.605 11.645 12.270 1.00 0.00 H ATOM 770 HH12 ARG A 97 -1.758 10.406 15.365 1.00 0.00 H ATOM 771 HH11 ARG A 97 -2.461 10.503 13.709 1.00 0.00 H ATOM 772 HH22 ARG A 97 0.432 10.970 15.727 1.00 0.00 H ATOM 773 HH21 ARG A 97 1.466 11.516 14.356 1.00 0.00 H ATOM 774 H ARG A 97 2.016 12.026 8.969 1.00 0.00 H ATOM 775 N LYS A 98 1.090 15.076 8.140 1.00 23.73 N ATOM 776 CA LYS A 98 1.179 16.475 7.706 1.00 23.38 C ATOM 777 C LYS A 98 1.114 16.597 6.180 1.00 22.37 C ATOM 778 O LYS A 98 0.446 17.490 5.651 1.00 21.49 O ATOM 779 CB LYS A 98 2.455 17.139 8.217 1.00 23.76 C ATOM 780 CG LYS A 98 2.523 18.639 7.918 1.00 26.25 C ATOM 781 CD LYS A 98 3.635 19.338 8.683 1.00 30.78 C ATOM 782 CE LYS A 98 3.739 20.817 8.326 1.00 33.82 C ATOM 783 NZ LYS A 98 2.534 21.604 8.725 1.00 35.63 N ATOM 784 HZ1 LYS A 98 1.696 21.222 8.242 1.00 0.00 H ATOM 785 HZ2 LYS A 98 2.403 21.537 9.755 1.00 0.00 H ATOM 786 HZ3 LYS A 98 2.667 22.600 8.455 1.00 0.00 H ATOM 787 H LYS A 98 1.896 14.659 8.648 1.00 0.00 H ATOM 788 N ILE A 99 1.804 15.701 5.486 1.00 21.76 N ATOM 789 CA ILE A 99 1.766 15.700 4.018 1.00 20.68 C ATOM 790 C ILE A 99 0.355 15.464 3.522 1.00 20.70 C ATOM 791 O ILE A 99 -0.128 16.188 2.659 1.00 20.24 O ATOM 792 CB ILE A 99 2.774 14.696 3.392 1.00 20.86 C ATOM 793 CG1 ILE A 99 4.184 15.258 3.540 1.00 21.87 C ATOM 794 CG2 ILE A 99 2.459 14.446 1.919 1.00 20.38 C ATOM 795 CD1 ILE A 99 5.255 14.206 3.524 1.00 21.13 C ATOM 796 H ILE A 99 2.377 14.992 5.987 1.00 0.00 H ATOM 797 N TYR A 100 -0.319 14.461 4.081 1.00 20.60 N ATOM 798 CA TYR A 100 -1.697 14.208 3.713 1.00 20.42 C ATOM 799 C TYR A 100 -2.586 15.419 3.954 1.00 19.49 C ATOM 800 O TYR A 100 -3.422 15.722 3.114 1.00 19.62 O ATOM 801 CB TYR A 100 -2.264 12.993 4.446 1.00 21.12 C ATOM 802 CG TYR A 100 -1.940 11.678 3.793 1.00 23.35 C ATOM 803 CD1 TYR A 100 -1.049 10.790 4.385 1.00 27.52 C ATOM 804 CD2 TYR A 100 -2.543 11.314 2.592 1.00 26.99 C ATOM 805 CE1 TYR A 100 -0.756 9.574 3.788 1.00 29.18 C ATOM 806 CE2 TYR A 100 -2.257 10.100 1.983 1.00 29.30 C ATOM 807 CZ TYR A 100 -1.369 9.240 2.586 1.00 29.46 C ATOM 808 OH TYR A 100 -1.092 8.035 1.987 1.00 32.61 O ATOM 809 HH TYR A 100 -0.440 7.535 2.540 1.00 0.00 H ATOM 810 H TYR A 100 0.147 13.855 4.786 1.00 0.00 H ATOM 811 N THR A 101 -2.427 16.081 5.106 1.00 19.46 N ATOM 812 CA THR A 101 -3.234 17.258 5.452 1.00 19.68 C ATOM 813 C THR A 101 -3.003 18.403 4.474 1.00 19.04 C ATOM 814 O THR A 101 -3.958 19.039 4.005 1.00 19.65 O ATOM 815 CB THR A 101 -2.961 17.715 6.888 1.00 19.88 C ATOM 816 OG1 THR A 101 -3.431 16.687 7.770 1.00 21.26 O ATOM 817 CG2 THR A 101 -3.673 19.001 7.207 1.00 21.00 C ATOM 818 HG1 THR A 101 -3.266 16.958 8.708 1.00 0.00 H ATOM 819 H THR A 101 -1.707 15.750 5.780 1.00 0.00 H ATOM 820 N MET A 102 -1.737 18.622 4.142 1.00 19.01 N ATOM 821 CA MET A 102 -1.382 19.715 3.233 1.00 18.88 C ATOM 822 C MET A 102 -1.954 19.439 1.853 1.00 18.54 C ATOM 823 O MET A 102 -2.425 20.347 1.174 1.00 19.15 O ATOM 824 CB MET A 102 0.130 19.910 3.176 1.00 18.90 C ATOM 825 CG MET A 102 0.709 20.556 4.460 1.00 20.24 C ATOM 826 SD MET A 102 2.470 20.873 4.423 1.00 23.04 S ATOM 827 CE MET A 102 3.133 19.224 4.231 1.00 21.45 C ATOM 828 H MET A 102 -0.990 18.012 4.531 1.00 0.00 H ATOM 829 N ILE A 103 -1.905 18.186 1.431 1.00 18.26 N ATOM 830 CA ILE A 103 -2.491 17.819 0.153 1.00 18.27 C ATOM 831 C ILE A 103 -4.020 17.908 0.160 1.00 18.77 C ATOM 832 O ILE A 103 -4.611 18.471 -0.756 1.00 18.73 O ATOM 833 CB ILE A 103 -1.998 16.431 -0.321 1.00 18.03 C ATOM 834 CG1 ILE A 103 -0.484 16.464 -0.571 1.00 17.72 C ATOM 835 CG2 ILE A 103 -2.722 16.010 -1.587 1.00 17.95 C ATOM 836 CD1 ILE A 103 0.100 15.086 -0.876 1.00 17.68 C ATOM 837 H ILE A 103 -1.445 17.460 2.017 1.00 0.00 H ATOM 838 N TYR A 104 -4.650 17.364 1.206 1.00 19.03 N ATOM 839 CA TYR A 104 -6.108 17.352 1.308 1.00 21.15 C ATOM 840 C TYR A 104 -6.733 18.745 1.222 1.00 20.35 C ATOM 841 O TYR A 104 -7.815 18.914 0.653 1.00 20.55 O ATOM 842 CB TYR A 104 -6.545 16.699 2.615 1.00 21.87 C ATOM 843 CG TYR A 104 -6.827 15.220 2.553 1.00 26.68 C ATOM 844 CD1 TYR A 104 -7.813 14.704 1.695 1.00 31.43 C ATOM 845 CD2 TYR A 104 -6.156 14.330 3.401 1.00 30.58 C ATOM 846 CE1 TYR A 104 -8.092 13.333 1.656 1.00 33.80 C ATOM 847 CE2 TYR A 104 -6.430 12.960 3.374 1.00 33.75 C ATOM 848 CZ TYR A 104 -7.394 12.468 2.501 1.00 34.74 C ATOM 849 OH TYR A 104 -7.653 11.111 2.484 1.00 37.15 O ATOM 850 HH TYR A 104 -8.358 10.919 1.816 1.00 0.00 H ATOM 851 H TYR A 104 -4.087 16.937 1.969 1.00 0.00 H ATOM 852 N ARG A 105 -6.031 19.740 1.762 1.00 20.42 N ATOM 853 CA ARG A 105 -6.487 21.125 1.737 1.00 21.30 C ATOM 854 C ARG A 105 -6.494 21.737 0.339 1.00 21.33 C ATOM 855 O ARG A 105 -7.084 22.793 0.119 1.00 22.53 O ATOM 856 CB ARG A 105 -5.663 21.977 2.702 1.00 21.66 C ATOM 857 CG ARG A 105 -6.021 21.706 4.162 1.00 23.05 C ATOM 858 CD ARG A 105 -5.007 22.283 5.088 1.00 26.91 C ATOM 859 NE ARG A 105 -5.323 22.019 6.495 1.00 27.52 N ATOM 860 CZ ARG A 105 -4.498 22.289 7.501 1.00 28.83 C ATOM 861 NH1 ARG A 105 -3.301 22.804 7.258 1.00 29.81 N ATOM 862 NH2 ARG A 105 -4.860 22.032 8.752 1.00 28.51 N ATOM 863 HE ARG A 105 -6.246 21.596 6.719 1.00 0.00 H ATOM 864 HH12 ARG A 105 -2.656 23.015 8.046 1.00 0.00 H ATOM 865 HH11 ARG A 105 -3.007 22.997 6.279 1.00 0.00 H ATOM 866 HH22 ARG A 105 -4.210 22.245 9.536 1.00 0.00 H ATOM 867 HH21 ARG A 105 -5.793 21.617 8.949 1.00 0.00 H ATOM 868 H ARG A 105 -5.123 19.521 2.219 1.00 0.00 H ATOM 869 N ASN A 106 -5.864 21.049 -0.610 1.00 21.02 N ATOM 870 CA ASN A 106 -5.802 21.518 -1.991 1.00 20.41 C ATOM 871 C ASN A 106 -6.648 20.723 -2.980 1.00 20.59 C ATOM 872 O ASN A 106 -6.436 20.764 -4.199 1.00 19.86 O ATOM 873 CB ASN A 106 -4.345 21.554 -2.425 1.00 20.58 C ATOM 874 CG ASN A 106 -3.624 22.718 -1.832 1.00 21.69 C ATOM 875 OD1 ASN A 106 -3.777 23.841 -2.299 1.00 24.85 O ATOM 876 ND2 ASN A 106 -2.862 22.475 -0.771 1.00 21.11 N ATOM 877 HD22 ASN A 106 -2.764 21.504 -0.413 1.00 0.00 H ATOM 878 HD21 ASN A 106 -2.363 23.256 -0.299 1.00 0.00 H ATOM 879 H ASN A 106 -5.402 20.151 -0.361 1.00 0.00 H ATOM 880 N LEU A 107 -7.629 20.003 -2.459 1.00 21.16 N ATOM 881 CA LEU A 107 -8.465 19.192 -3.314 1.00 21.04 C ATOM 882 C LEU A 107 -9.808 18.967 -2.678 1.00 21.67 C ATOM 883 O LEU A 107 -10.035 19.302 -1.507 1.00 21.82 O ATOM 884 CB LEU A 107 -7.796 17.847 -3.620 1.00 21.96 C ATOM 885 CG LEU A 107 -7.389 16.976 -2.426 1.00 20.28 C ATOM 886 CD1 LEU A 107 -8.583 16.168 -1.872 1.00 24.51 C ATOM 887 CD2 LEU A 107 -6.252 16.050 -2.808 1.00 22.55 C ATOM 888 H LEU A 107 -7.798 20.021 -1.433 1.00 0.00 H ATOM 889 N VAL A 108 -10.683 18.396 -3.480 1.00 22.22 N ATOM 890 CA VAL A 108 -12.023 18.059 -3.077 1.00 23.24 C ATOM 891 C VAL A 108 -12.115 16.549 -3.233 1.00 23.78 C ATOM 892 O VAL A 108 -11.822 15.991 -4.293 1.00 23.50 O ATOM 893 CB VAL A 108 -13.064 18.783 -3.960 1.00 23.11 C ATOM 894 CG1 VAL A 108 -14.462 18.211 -3.736 1.00 24.13 C ATOM 895 CG2 VAL A 108 -13.042 20.291 -3.689 1.00 24.56 C ATOM 896 H VAL A 108 -10.391 18.178 -4.454 1.00 0.00 H ATOM 897 N VAL A 109 -12.497 15.886 -2.153 1.00 25.04 N ATOM 898 CA VAL A 109 -12.683 14.451 -2.194 1.00 25.95 C ATOM 899 C VAL A 109 -13.990 14.185 -2.935 1.00 27.54 C ATOM 900 O VAL A 109 -15.023 14.788 -2.621 1.00 27.21 O ATOM 901 CB VAL A 109 -12.697 13.855 -0.779 1.00 25.84 C ATOM 902 CG1 VAL A 109 -13.099 12.413 -0.815 1.00 25.26 C ATOM 903 CG2 VAL A 109 -11.318 14.012 -0.102 1.00 24.98 C ATOM 904 H VAL A 109 -12.665 16.401 -1.266 1.00 0.00 H ATOM 905 N VAL A 110 -13.921 13.314 -3.938 1.00 28.69 N ATOM 906 CA VAL A 110 -15.083 12.947 -4.749 1.00 30.68 C ATOM 907 C VAL A 110 -15.751 11.698 -4.159 1.00 31.33 C ATOM 908 O VAL A 110 -15.245 10.575 -4.316 1.00 32.53 O ATOM 909 CB VAL A 110 -14.697 12.667 -6.230 1.00 30.79 C ATOM 910 CG1 VAL A 110 -15.949 12.500 -7.088 1.00 32.22 C ATOM 911 CG2 VAL A 110 -13.824 13.772 -6.793 1.00 31.57 C ATOM 912 H VAL A 110 -13.003 12.876 -4.155 1.00 0.00 H TER 913 VAL A 110 HETATM 914 O HOH 1 8.109 18.710 -15.018 1.00 40.28 O HETATM 915 O HOH 2 0.065 24.632 5.920 1.00 32.35 O HETATM 916 O HOH 3 -9.868 19.605 -10.692 1.00 35.83 O HETATM 917 O HOH 4 -2.103 10.684 16.953 1.00 47.77 O HETATM 918 O HOH 5 12.211 32.154 -0.181 1.00 34.11 O HETATM 919 O HOH 6 -9.444 22.758 -10.182 1.00 32.81 O HETATM 920 O HOH 7 13.388 14.052 8.518 1.00 46.61 O HETATM 921 O HOH 8 -5.166 25.123 -12.816 1.00 36.02 O HETATM 922 O HOH 9 1.106 23.774 -15.395 1.00 39.53 O HETATM 923 O HOH 10 -4.734 24.133 -4.869 1.00 22.95 O HETATM 924 O HOH 11 3.720 30.287 -7.364 1.00 41.67 O HETATM 925 O HOH 12 -10.047 17.368 1.223 1.00 37.54 O HETATM 926 O HOH 13 17.175 21.954 -2.229 1.00 43.46 O HETATM 927 O HOH 14 26.175 21.290 -2.422 1.00 46.89 O HETATM 928 O HOH 15 6.270 30.330 -2.495 1.00 36.23 O HETATM 929 O HOH 16 6.936 10.429 2.123 1.00 32.03 O HETATM 930 O HOH 17 -0.094 18.456 -18.791 1.00 35.88 O HETATM 931 O HOH 18 8.911 8.244 3.695 1.00 43.38 O HETATM 932 O HOH 19 7.420 9.846 -7.393 1.00 24.96 O HETATM 933 O HOH 20 13.469 27.267 -0.307 1.00 30.93 O HETATM 934 O HOH 21 15.956 24.475 7.734 1.00 49.01 O HETATM 935 O HOH 22 16.409 23.521 -7.062 1.00 32.10 O HETATM 936 O HOH 23 8.390 24.413 8.176 1.00 52.98 O HETATM 937 O HOH 24 29.203 13.525 3.287 1.00 53.71 O HETATM 938 O HOH 25 5.511 25.874 -10.362 1.00 23.41 O HETATM 939 O HOH 26 -11.808 20.727 -6.842 1.00 33.14 O HETATM 940 O HOH 27 0.845 29.623 5.801 1.00 40.93 O HETATM 941 O HOH 28 14.731 24.185 -2.670 1.00 31.23 O HETATM 942 O HOH 29 -17.255 16.439 -3.648 1.00 40.45 O HETATM 943 O HOH 30 0.569 15.411 -20.453 1.00 37.76 O HETATM 944 O HOH 31 -3.477 26.523 -1.042 1.00 46.22 O HETATM 945 O HOH 32 17.711 13.957 5.427 1.00 40.42 O HETATM 946 O HOH 33 -1.671 23.242 4.793 1.00 42.60 O HETATM 947 O HOH 34 -1.475 17.076 10.003 1.00 38.09 O HETATM 948 O HOH 35 -12.535 17.656 0.284 1.00 29.25 O HETATM 949 O HOH 36 20.646 12.969 3.650 1.00 45.14 O HETATM 950 O HOH 37 -11.748 20.941 0.391 1.00 39.41 O HETATM 951 O HOH 38 3.007 14.409 10.450 1.00 30.57 O HETATM 952 O HOH 39 15.347 6.706 4.638 1.00 58.01 O HETATM 953 O HOH 40 -6.041 26.787 -5.592 1.00 27.91 O HETATM 954 O HOH 41 14.317 19.569 -14.223 1.00 49.06 O HETATM 955 O HOH 42 18.607 8.746 -4.780 1.00 56.61 O HETATM 956 O HOH 43 7.506 32.516 -3.335 1.00 44.26 O HETATM 957 O HOH 44 -16.242 18.328 -7.428 1.00 48.60 O HETATM 958 O HOH 45 -3.192 12.117 -16.013 1.00 41.64 O HETATM 959 O HOH 46 3.807 7.702 10.428 1.00 48.62 O HETATM 960 O HOH 47 3.336 11.003 10.760 1.00 34.53 O HETATM 961 O HOH 48 1.311 8.570 10.961 1.00 60.86 O HETATM 962 O HOH 49 12.862 27.072 6.171 1.00 40.93 O HETATM 963 O HOH 50 12.721 9.128 1.309 1.00 35.90 O HETATM 964 O HOH 51 15.207 25.391 -4.964 1.00 35.61 O HETATM 965 O HOH 52 17.735 9.588 2.291 1.00 57.05 O HETATM 966 O HOH 53 7.836 30.349 2.888 1.00 51.71 O HETATM 967 O HOH 54 -2.201 2.841 -10.569 1.00 51.22 O HETATM 968 O HOH 55 4.545 16.435 11.375 1.00 59.62 O HETATM 969 O HOH 56 -1.489 8.408 17.790 1.00 51.54 O HETATM 970 O HOH 57 -1.064 19.892 9.863 1.00 50.30 O HETATM 971 O HOH 58 29.011 15.431 8.405 1.00 49.71 O HETATM 972 O HOH 59 16.509 6.754 -5.772 1.00 48.11 O HETATM 973 O HOH 60 -7.749 25.745 -13.258 1.00 39.97 O HETATM 974 O HOH 61 -9.512 24.093 -12.559 1.00 52.70 O HETATM 975 O HOH 62 6.850 30.786 7.755 1.00 51.13 O HETATM 976 C2 UNN A 63 5.052 14.680 -1.138 1.00 0.03 C HETATM 977 C3 UNN A 63 5.991 14.294 -0.192 1.00 -0.05 C HETATM 978 C4 UNN A 63 6.483 12.979 -0.307 1.00 -0.06 C HETATM 979 C5 UNN A 63 6.044 12.104 -1.318 1.00 -0.00 C HETATM 980 C6 UNN A 63 5.101 12.532 -2.269 1.00 -0.06 C HETATM 981 C7 UNN A 63 4.601 13.847 -2.159 1.00 -0.05 C HETATM 982 H21 UNN A 63 3.866 14.209 -2.869 1.00 0.06 H HETATM 983 H20 UNN A 63 4.768 11.872 -3.062 1.00 0.06 H HETATM 984 C8 UNN A 63 6.637 10.679 -1.393 1.00 0.12 C HETATM 985 C13 UNN A 63 5.565 9.645 -1.514 1.00 -0.02 C HETATM 986 C12 UNN A 63 5.243 9.073 -2.775 1.00 -0.04 C HETATM 987 C11 UNN A 63 5.959 9.472 -4.075 1.00 0.07 C HETATM 988 C10 UNN A 63 7.317 10.049 -3.754 1.00 0.21 C HETATM 989 N9 UNN A 63 7.610 10.572 -2.527 1.00 -0.20 N HETATM 990 C25 UNN A 63 8.874 11.125 -2.200 1.00 0.06 C HETATM 991 C26 UNN A 63 9.794 10.386 -1.444 1.00 -0.05 C HETATM 992 C27 UNN A 63 11.042 10.927 -1.094 1.00 -0.06 C HETATM 993 C28 UNN A 63 11.389 12.226 -1.527 1.00 0.03 C HETATM 994 C29 UNN A 63 10.433 12.950 -2.290 1.00 -0.06 C HETATM 995 C30 UNN A 63 9.179 12.435 -2.640 1.00 -0.05 C HETATM 996 H18 UNN A 63 8.472 13.015 -3.223 1.00 0.05 H HETATM 997 H17 UNN A 63 10.688 13.951 -2.618 1.00 0.05 H HETATM 998 N32 UNN A 63 12.639 12.826 -1.186 1.00 -0.31 N HETATM 999 C33 UNN A 63 12.868 14.188 -1.571 1.00 0.02 C HETATM 1000 H26 UNN A 63 13.869 14.500 -1.238 1.00 0.05 H HETATM 1001 H27 UNN A 63 12.109 14.833 -1.105 1.00 0.05 H HETATM 1002 H28 UNN A 63 12.802 14.276 -2.666 1.00 0.05 H HETATM 1003 C34 UNN A 63 13.639 12.094 -0.453 1.00 0.06 C HETATM 1004 C40 UNN A 63 14.657 11.382 -1.321 1.00 -0.00 C HETATM 1005 C36 UNN A 63 15.631 10.599 -0.676 1.00 -0.03 C HETATM 1006 C37 UNN A 63 16.595 9.922 -1.444 1.00 0.00 C HETATM 1007 N35 UNN A 63 16.575 10.048 -2.799 1.00 -0.31 N HETATM 1008 C38 UNN A 63 15.655 10.797 -3.456 1.00 0.00 C HETATM 1009 C39 UNN A 63 14.669 11.481 -2.713 1.00 -0.03 C HETATM 1010 H34 UNN A 63 13.924 12.081 -3.222 1.00 0.07 H HETATM 1011 H33 UNN A 63 15.677 10.869 -4.537 1.00 0.08 H HETATM 1012 H32 UNN A 63 17.346 9.306 -0.962 1.00 0.08 H HETATM 1013 H31 UNN A 63 15.639 10.518 0.405 1.00 0.07 H HETATM 1014 H29 UNN A 63 13.129 11.341 0.167 1.00 0.07 H HETATM 1015 H30 UNN A 63 14.176 12.801 0.197 1.00 0.07 H HETATM 1016 H16 UNN A 63 11.736 10.350 -0.494 1.00 0.05 H HETATM 1017 H15 UNN A 63 9.539 9.382 -1.125 1.00 0.05 H HETATM 1018 O24 UNN A 63 8.156 10.012 -4.627 1.00 -0.38 O HETATM 1019 H5 UNN A 63 5.359 10.225 -4.606 1.00 0.06 H HETATM 1020 H6 UNN A 63 6.081 8.584 -4.712 1.00 0.06 H HETATM 1021 C17 UNN A 63 4.227 8.114 -2.817 1.00 -0.04 C HETATM 1022 C16 UNN A 63 3.570 7.764 -1.608 1.00 0.11 C HETATM 1023 C15 UNN A 63 3.907 8.343 -0.373 1.00 0.11 C HETATM 1024 C14 UNN A 63 4.928 9.310 -0.319 1.00 -0.04 C HETATM 1025 H7 UNN A 63 5.209 9.778 0.618 1.00 0.04 H HETATM 1026 O21 UNN A 63 3.212 7.933 0.780 1.00 -0.32 O HETATM 1027 C22 UNN A 63 3.285 8.524 2.089 1.00 0.07 C HETATM 1028 C23 UNN A 63 2.474 9.851 2.088 1.00 -0.03 C HETATM 1029 C41 UNN A 63 3.055 10.800 3.104 1.00 -0.06 C HETATM 1030 H2 UNN A 63 2.480 11.738 3.101 1.00 0.02 H HETATM 1031 H3 UNN A 63 4.104 11.013 2.849 1.00 0.02 H HETATM 1032 H4 UNN A 63 3.006 10.343 4.103 1.00 0.02 H HETATM 1033 H13 UNN A 63 2.523 10.309 1.089 1.00 0.03 H HETATM 1034 H14 UNN A 63 1.425 9.639 2.343 1.00 0.03 H HETATM 1035 C31 UNN A 63 2.651 7.541 3.056 1.00 -0.03 C HETATM 1036 H23 UNN A 63 3.226 6.603 3.055 1.00 0.03 H HETATM 1037 H24 UNN A 63 1.616 7.337 2.745 1.00 0.03 H HETATM 1038 H25 UNN A 63 2.652 7.971 4.069 1.00 0.03 H HETATM 1039 H12 UNN A 63 4.331 8.720 2.369 1.00 0.06 H HETATM 1040 O18 UNN A 63 2.547 6.816 -1.550 1.00 -0.33 O HETATM 1041 C19 UNN A 63 1.977 6.229 -2.717 1.00 0.06 C HETATM 1042 H9 UNN A 63 1.194 5.515 -2.423 1.00 0.06 H HETATM 1043 H10 UNN A 63 2.760 5.702 -3.282 1.00 0.06 H HETATM 1044 H11 UNN A 63 1.538 7.017 -3.347 1.00 0.06 H HETATM 1045 H8 UNN A 63 3.946 7.647 -3.754 1.00 0.04 H HETATM 1046 H22 UNN A 63 7.183 10.491 -0.457 1.00 0.09 H HETATM 1047 H19 UNN A 63 7.222 12.630 0.405 1.00 0.06 H HETATM 1048 H1 UNN A 63 6.327 14.965 0.590 1.00 0.06 H HETATM 1049 CL1 UNN A 63 4.413 16.288 -1.061 1.00 -0.08 CL CONECT 1 2 7 8 9 CONECT 8 1 CONECT 9 1 CONECT 219 220 230 231 232 CONECT 230 219 CONECT 231 219 CONECT 232 219 CONECT 976 977 981 1049 CONECT 977 976 978 1048 CONECT 978 977 979 1047 CONECT 979 978 980 984 CONECT 980 979 981 983 CONECT 981 976 980 982 CONECT 982 981 CONECT 983 980 CONECT 984 979 985 989 1046 CONECT 985 984 986 1024 CONECT 986 985 987 1021 CONECT 987 986 988 1019 1020 CONECT 988 987 989 1018 CONECT 989 984 988 990 CONECT 990 989 991 995 CONECT 991 990 992 1017 CONECT 992 991 993 1016 CONECT 993 992 994 998 CONECT 994 993 995 997 CONECT 995 990 994 996 CONECT 996 995 CONECT 997 994 CONECT 998 993 999 1003 CONECT 999 998 1000 1001 1002 CONECT 1000 999 CONECT 1001 999 CONECT 1002 999 CONECT 1003 998 1004 1014 1015 CONECT 1004 1003 1005 1009 CONECT 1005 1004 1006 1013 CONECT 1006 1005 1007 1012 CONECT 1007 1006 1008 CONECT 1008 1007 1009 1011 CONECT 1009 1004 1008 1010 CONECT 1010 1009 CONECT 1011 1008 CONECT 1012 1006 CONECT 1013 1005 CONECT 1014 1003 CONECT 1015 1003 CONECT 1016 992 CONECT 1017 991 CONECT 1018 988 CONECT 1019 987 CONECT 1020 987 CONECT 1021 986 1022 1045 CONECT 1022 1021 1023 1040 CONECT 1023 1022 1024 1026 CONECT 1024 985 1023 1025 CONECT 1025 1024 CONECT 1026 1023 1027 CONECT 1027 1026 1028 1035 1039 CONECT 1028 1027 1029 1033 1034 CONECT 1029 1028 1030 1031 1032 CONECT 1030 1029 CONECT 1031 1029 CONECT 1032 1029 CONECT 1033 1028 CONECT 1034 1028 CONECT 1035 1027 1036 1037 1038 CONECT 1036 1035 CONECT 1037 1035 CONECT 1038 1035 CONECT 1039 1027 CONECT 1040 1022 1041 CONECT 1041 1040 1042 1043 1044 CONECT 1042 1041 CONECT 1043 1041 CONECT 1044 1041 CONECT 1045 1021 CONECT 1046 984 CONECT 1047 978 CONECT 1048 977 CONECT 1049 976 MASTER 0 0 0 0 0 0 0 0 1047 2 81 8 END
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Protein Sequence Similarity
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PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
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4jv9
RCSB PDB
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4jve
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PDBbind
96aa, >4JVE_1|Chain... at 97%
4jwr
RCSB PDB
PDBbind
95aa, >4JWR_1|Chains... at 100%
4mdn
RCSB PDB
PDBbind
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4mdq
RCSB PDB
PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
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RCSB PDB
PDBbind
105aa, >4ODF_1|Chain... at 100%
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PDBbind
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RCSB PDB
PDBbind
96aa, >4OQ3_1|Chains... at 97%
4qo4
RCSB PDB
PDBbind
96aa, >4QO4_1|Chain... at 98%
4qoc
RCSB PDB
PDBbind
96aa, >4QOC_1|Chains... at 98%
4wt2
RCSB PDB
PDBbind
105aa, >4WT2_1|Chain... at 100%
4zfi
RCSB PDB
PDBbind
97aa, >4ZFI_1|Chains... at 98%
4zgk
RCSB PDB
PDBbind
98aa, >4ZGK_1|Chains... at 98%
4zyc
RCSB PDB
PDBbind
96aa, >4ZYC_1|Chains... at 97%
4zyf
RCSB PDB
PDBbind
96aa, >4ZYF_1|Chain... at 98%
5hmh
RCSB PDB
PDBbind
101aa, >5HMH_1|Chains... at 93%
5hmi
RCSB PDB
PDBbind
104aa, >5HMI_1|Chains... at 93%
5hmk
RCSB PDB
PDBbind
109aa, >5HMK_1|Chains... at 98%
5j7f
RCSB PDB
PDBbind
125aa, >5J7F_1|Chains... at 100%
5j7g
RCSB PDB
PDBbind
109aa, >5J7G_1|Chains... at 99%
5lav
RCSB PDB
PDBbind
93aa, >5LAV_1|Chain... at 100%
5law
RCSB PDB
PDBbind
94aa, >5LAW_1|Chain... at 100%
5lay
RCSB PDB
PDBbind
95aa, >5LAY_1|Chains... at 100%
5laz
RCSB PDB
PDBbind
94aa, >5LAZ_1|Chain... at 100%
5trf
RCSB PDB
PDBbind
109aa, >5TRF_1|Chains... at 100%
6ggn
RCSB PDB
PDBbind
96aa, >6GGN_1|Chain... at 98%
6i3s
RCSB PDB
PDBbind
94aa, >6I3S_1|Chain... at 100%
6q9o
RCSB PDB
PDBbind
96aa, >6Q9O_1|Chains... at 98%
6q9l
RCSB PDB
PDBbind
96aa, >6Q9L_1|Chains... at 98%
6q9h
RCSB PDB
PDBbind
96aa, >6Q9H_1|Chain... at 98%
6q96
RCSB PDB
PDBbind
96aa, >6Q96_1|Chains... at 98%
6im9
RCSB PDB
PDBbind
122aa, >6IM9_2|Chain... at 98%
5oai
RCSB PDB
PDBbind
97aa, >5OAI_1|Chain... at 98%
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
4zyi
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
4TH
EC.Number
E.C.6.3.2.-
Resolution
1.67(Å)
Affinity (Kd/Ki/IC50)
IC50=0.008uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) J.Med.Chem. Vol. 58: pp. 6348-6358
Ligand Properties
Formula
C
3
3
H
3
4
ClN
3
O
3
Molecular Weight
556.094
Exact Mass
555.229
No. of atoms
74
No. of bonds
78
Polar Surface Area
54.9
LOGP Value
6.59 (
Computed with XLOGP3
)
7.30 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 5
Canonical SMILES
CC[C@H](Oc1cc2c(cc1OC)CC(=O)N([C@H]2c1ccc(cc1)Cl)c1ccc(cc1)N(Cc1ccncc1)C)C
InChI String
InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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