Browse entries in the PDBbind-CN Database
HEADER 3IUX_COMPLEX COMPND 3IUX_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 83 LEU VAL ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SEQRES 2 A 83 SER VAL GLY ALA GLN LYS ASP THR TYR THR MET LYS GLU SEQRES 3 A 83 VAL LEU PHE TYR LEU GLY GLN TYR ILE MET THR LYS ARG SEQRES 4 A 83 LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL TYR CYS SER SEQRES 5 A 83 ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SEQRES 6 A 83 SER VAL LYS GLU HIS ARG LYS ILE TYR THR MET ILE TYR SEQRES 7 A 83 ARG ASN LEU VAL VAL HET CYS A 195 295 ATOM 1 N LEU A 27 -12.907 9.191 10.047 1.00 28.98 N ATOM 2 CA LEU A 27 -11.490 8.819 10.343 1.00 27.93 C ATOM 3 C LEU A 27 -10.724 8.314 9.094 1.00 26.96 C ATOM 4 O LEU A 27 -11.323 7.922 8.078 1.00 30.70 O ATOM 5 CB LEU A 27 -11.434 7.861 11.563 1.00 29.27 C ATOM 6 CG LEU A 27 -12.099 8.405 12.850 1.00 29.76 C ATOM 7 CD1 LEU A 27 -12.395 7.329 13.939 1.00 31.47 C ATOM 8 CD2 LEU A 27 -11.308 9.567 13.493 1.00 29.80 C ATOM 9 HA LEU A 27 -10.947 9.721 10.626 1.00 0.00 H ATOM 10 HB2 LEU A 27 -11.936 6.933 11.289 1.00 0.00 H ATOM 11 HB3 LEU A 27 -10.387 7.655 11.784 1.00 0.00 H ATOM 12 HG LEU A 27 -13.059 8.775 12.489 1.00 0.00 H ATOM 13 HD21 LEU A 27 -10.308 9.222 13.756 1.00 0.00 H ATOM 14 HD22 LEU A 27 -11.234 10.391 12.783 1.00 0.00 H ATOM 15 HD23 LEU A 27 -11.826 9.904 14.391 1.00 0.00 H ATOM 16 HD11 LEU A 27 -13.069 6.576 13.530 1.00 0.00 H ATOM 17 HD12 LEU A 27 -11.462 6.855 14.243 1.00 0.00 H ATOM 18 HD13 LEU A 27 -12.860 7.806 14.802 1.00 0.00 H ATOM 19 HN3 LEU A 27 -13.413 8.360 9.680 1.00 0.00 H ATOM 20 HN2 LEU A 27 -12.924 9.950 9.337 1.00 0.00 H ATOM 21 HN1 LEU A 27 -13.367 9.521 10.919 1.00 0.00 H ATOM 22 N VAL A 28 -9.395 8.412 9.134 1.00 21.08 N ATOM 23 CA VAL A 28 -8.496 7.842 8.128 1.00 18.88 C ATOM 24 C VAL A 28 -7.536 6.899 8.824 1.00 17.59 C ATOM 25 O VAL A 28 -7.340 7.019 10.016 1.00 17.01 O ATOM 26 CB VAL A 28 -7.693 8.897 7.382 1.00 18.84 C ATOM 27 CG1 VAL A 28 -8.641 9.951 6.751 1.00 20.74 C ATOM 28 CG2 VAL A 28 -6.629 9.633 8.273 1.00 19.30 C ATOM 29 HA VAL A 28 -9.111 7.325 7.391 1.00 0.00 H ATOM 30 HB VAL A 28 -7.145 8.358 6.609 1.00 0.00 H ATOM 31 HG11 VAL A 28 -9.317 9.458 6.052 1.00 0.00 H ATOM 32 HG12 VAL A 28 -9.220 10.435 7.538 1.00 0.00 H ATOM 33 HG13 VAL A 28 -8.050 10.698 6.221 1.00 0.00 H ATOM 34 HG21 VAL A 28 -7.133 10.134 9.099 1.00 0.00 H ATOM 35 HG22 VAL A 28 -5.920 8.905 8.666 1.00 0.00 H ATOM 36 HG23 VAL A 28 -6.098 10.369 7.669 1.00 0.00 H ATOM 37 H VAL A 28 -8.969 8.927 9.931 1.00 0.00 H ATOM 38 N ARG A 29 -6.964 5.961 8.068 1.00 15.89 N ATOM 39 CA ARG A 29 -6.059 4.940 8.672 1.00 15.24 C ATOM 40 C ARG A 29 -4.697 5.051 8.033 1.00 15.10 C ATOM 41 O ARG A 29 -4.523 4.711 6.855 1.00 14.64 O ATOM 42 CB ARG A 29 -6.636 3.528 8.433 1.00 15.72 C ATOM 43 CG ARG A 29 -7.985 3.302 9.156 1.00 20.82 C ATOM 44 CD ARG A 29 -8.471 1.823 8.996 1.00 23.12 C ATOM 45 NE ARG A 29 -9.716 1.645 9.760 1.00 24.18 N ATOM 46 CZ ARG A 29 -9.800 1.213 11.020 1.00 25.63 C ATOM 47 NH1 ARG A 29 -8.718 0.851 11.726 1.00 22.05 N ATOM 48 NH2 ARG A 29 -11.011 1.143 11.577 1.00 30.56 N ATOM 49 HA ARG A 29 -5.975 5.111 9.745 1.00 0.00 H ATOM 50 HB2 ARG A 29 -6.787 3.390 7.362 1.00 0.00 H ATOM 51 HB3 ARG A 29 -5.918 2.792 8.796 1.00 0.00 H ATOM 52 HG2 ARG A 29 -7.862 3.524 10.216 1.00 0.00 H ATOM 53 HG3 ARG A 29 -8.733 3.971 8.731 1.00 0.00 H ATOM 54 HD2 ARG A 29 -7.708 1.144 9.376 1.00 0.00 H ATOM 55 HD3 ARG A 29 -8.654 1.610 7.943 1.00 0.00 H ATOM 56 HE ARG A 29 -10.607 1.876 9.276 1.00 0.00 H ATOM 57 HH12 ARG A 29 -8.824 0.519 12.706 1.00 0.00 H ATOM 58 HH11 ARG A 29 -7.774 0.902 11.293 1.00 0.00 H ATOM 59 HH22 ARG A 29 -11.114 0.811 12.557 1.00 0.00 H ATOM 60 HH21 ARG A 29 -11.851 1.421 11.031 1.00 0.00 H ATOM 61 H ARG A 29 -7.151 5.941 7.045 1.00 0.00 H ATOM 62 N PRO A 30 -3.698 5.500 8.791 1.00 15.30 N ATOM 63 CA PRO A 30 -2.360 5.562 8.248 1.00 14.81 C ATOM 64 C PRO A 30 -1.795 4.169 7.907 1.00 14.49 C ATOM 65 O PRO A 30 -2.021 3.176 8.645 1.00 14.19 O ATOM 66 CB PRO A 30 -1.549 6.197 9.399 1.00 16.23 C ATOM 67 CG PRO A 30 -2.589 7.036 10.083 1.00 14.39 C ATOM 68 CD PRO A 30 -3.796 6.168 10.108 1.00 15.57 C ATOM 69 HA PRO A 30 -2.324 6.119 7.312 1.00 0.00 H ATOM 70 HD3 PRO A 30 -3.754 5.448 10.925 1.00 0.00 H ATOM 71 HD2 PRO A 30 -4.710 6.756 10.191 1.00 0.00 H ATOM 72 HG3 PRO A 30 -2.781 7.950 9.521 1.00 0.00 H ATOM 73 HG2 PRO A 30 -2.275 7.293 11.095 1.00 0.00 H ATOM 74 HB2 PRO A 30 -1.149 5.436 10.069 1.00 0.00 H ATOM 75 HB3 PRO A 30 -0.732 6.810 9.018 1.00 0.00 H ATOM 76 N LYS A 31 -1.125 4.106 6.760 1.00 15.89 N ATOM 77 CA LYS A 31 -0.415 2.894 6.381 1.00 16.16 C ATOM 78 C LYS A 31 0.823 2.696 7.275 1.00 15.32 C ATOM 79 O LYS A 31 1.160 3.577 8.112 1.00 16.37 O ATOM 80 CB LYS A 31 -0.084 2.982 4.905 1.00 16.93 C ATOM 81 CG LYS A 31 -1.381 2.894 4.046 1.00 18.81 C ATOM 82 CD LYS A 31 -0.938 3.086 2.609 1.00 24.71 C ATOM 83 CE LYS A 31 -1.994 2.630 1.627 1.00 32.00 C ATOM 84 NZ LYS A 31 -1.529 3.045 0.236 1.00 30.53 N ATOM 85 HA LYS A 31 -1.034 2.010 6.535 1.00 0.00 H ATOM 86 HB2 LYS A 31 0.415 3.930 4.705 1.00 0.00 H ATOM 87 HB3 LYS A 31 0.580 2.160 4.637 1.00 0.00 H ATOM 88 HG2 LYS A 31 -1.854 1.920 4.171 1.00 0.00 H ATOM 89 HG3 LYS A 31 -2.082 3.677 4.335 1.00 0.00 H ATOM 90 HD2 LYS A 31 -0.734 4.143 2.441 1.00 0.00 H ATOM 91 HD3 LYS A 31 -0.028 2.510 2.441 1.00 0.00 H ATOM 92 HE2 LYS A 31 -2.948 3.103 1.858 1.00 0.00 H ATOM 93 HE3 LYS A 31 -2.106 1.547 1.675 1.00 0.00 H ATOM 94 HZ1 LYS A 31 -1.420 4.079 0.202 1.00 0.00 H ATOM 95 HZ2 LYS A 31 -0.616 2.592 0.028 1.00 0.00 H ATOM 96 HZ3 LYS A 31 -2.234 2.746 -0.467 1.00 0.00 H ATOM 97 H LYS A 31 -1.108 4.931 6.128 1.00 0.00 H ATOM 98 N PRO A 32 1.515 1.552 7.138 1.00 16.28 N ATOM 99 CA PRO A 32 2.491 1.207 8.198 1.00 14.84 C ATOM 100 C PRO A 32 3.584 2.230 8.559 1.00 15.66 C ATOM 101 O PRO A 32 3.789 2.492 9.743 1.00 15.88 O ATOM 102 CB PRO A 32 3.098 -0.115 7.693 1.00 16.02 C ATOM 103 CG PRO A 32 1.922 -0.778 6.985 1.00 15.05 C ATOM 104 CD PRO A 32 1.201 0.379 6.271 1.00 13.93 C ATOM 105 HA PRO A 32 1.966 1.161 9.152 1.00 0.00 H ATOM 106 HD3 PRO A 32 1.589 0.521 5.263 1.00 0.00 H ATOM 107 HD2 PRO A 32 0.126 0.202 6.224 1.00 0.00 H ATOM 108 HG3 PRO A 32 1.260 -1.259 7.705 1.00 0.00 H ATOM 109 HG2 PRO A 32 2.272 -1.517 6.265 1.00 0.00 H ATOM 110 HB2 PRO A 32 3.920 0.069 7.001 1.00 0.00 H ATOM 111 HB3 PRO A 32 3.453 -0.727 8.523 1.00 0.00 H ATOM 112 N LEU A 33 4.273 2.792 7.564 1.00 15.43 N ATOM 113 CA LEU A 33 5.314 3.721 7.875 1.00 15.87 C ATOM 114 C LEU A 33 4.782 5.024 8.454 1.00 15.34 C ATOM 115 O LEU A 33 5.404 5.583 9.394 1.00 14.97 O ATOM 116 CB LEU A 33 6.194 4.016 6.660 1.00 16.24 C ATOM 117 CG LEU A 33 6.981 2.822 6.140 1.00 18.35 C ATOM 118 CD1 LEU A 33 7.890 3.254 4.945 1.00 18.51 C ATOM 119 CD2 LEU A 33 7.781 2.153 7.277 1.00 21.63 C ATOM 120 HA LEU A 33 5.922 3.238 8.640 1.00 0.00 H ATOM 121 HB2 LEU A 33 5.553 4.377 5.856 1.00 0.00 H ATOM 122 HB3 LEU A 33 6.903 4.797 6.936 1.00 0.00 H ATOM 123 HG LEU A 33 6.284 2.072 5.765 1.00 0.00 H ATOM 124 HD21 LEU A 33 8.478 2.875 7.702 1.00 0.00 H ATOM 125 HD22 LEU A 33 7.094 1.811 8.050 1.00 0.00 H ATOM 126 HD23 LEU A 33 8.334 1.303 6.879 1.00 0.00 H ATOM 127 HD11 LEU A 33 7.268 3.650 4.142 1.00 0.00 H ATOM 128 HD12 LEU A 33 8.586 4.023 5.279 1.00 0.00 H ATOM 129 HD13 LEU A 33 8.447 2.390 4.583 1.00 0.00 H ATOM 130 H LEU A 33 4.055 2.557 6.575 1.00 0.00 H ATOM 131 N LEU A 34 3.681 5.548 7.897 1.00 15.73 N ATOM 132 CA LEU A 34 3.148 6.774 8.451 1.00 16.14 C ATOM 133 C LEU A 34 2.647 6.506 9.869 1.00 17.02 C ATOM 134 O LEU A 34 2.757 7.353 10.753 1.00 16.16 O ATOM 135 CB LEU A 34 2.048 7.351 7.521 1.00 16.51 C ATOM 136 CG LEU A 34 1.418 8.663 8.030 1.00 18.75 C ATOM 137 CD1 LEU A 34 2.494 9.761 8.256 1.00 21.32 C ATOM 138 CD2 LEU A 34 0.347 9.127 7.051 1.00 18.05 C ATOM 139 HA LEU A 34 3.928 7.533 8.514 1.00 0.00 H ATOM 140 HB2 LEU A 34 2.491 7.540 6.543 1.00 0.00 H ATOM 141 HB3 LEU A 34 1.258 6.607 7.423 1.00 0.00 H ATOM 142 HG LEU A 34 0.952 8.476 8.998 1.00 0.00 H ATOM 143 HD21 LEU A 34 0.799 9.296 6.074 1.00 0.00 H ATOM 144 HD22 LEU A 34 -0.424 8.361 6.969 1.00 0.00 H ATOM 145 HD23 LEU A 34 -0.097 10.054 7.413 1.00 0.00 H ATOM 146 HD11 LEU A 34 3.215 9.414 8.996 1.00 0.00 H ATOM 147 HD12 LEU A 34 3.006 9.965 7.316 1.00 0.00 H ATOM 148 HD13 LEU A 34 2.013 10.671 8.615 1.00 0.00 H ATOM 149 H LEU A 34 3.221 5.085 7.087 1.00 0.00 H ATOM 150 N LEU A 35 2.082 5.328 10.099 1.00 16.81 N ATOM 151 CA LEU A 35 1.625 5.000 11.446 1.00 16.68 C ATOM 152 C LEU A 35 2.801 5.042 12.435 1.00 16.99 C ATOM 153 O LEU A 35 2.666 5.600 13.521 1.00 17.13 O ATOM 154 CB LEU A 35 0.908 3.657 11.437 1.00 17.39 C ATOM 155 CG LEU A 35 0.222 3.265 12.721 1.00 19.86 C ATOM 156 CD1 LEU A 35 -0.929 4.241 12.951 1.00 19.70 C ATOM 157 CD2 LEU A 35 -0.224 1.779 12.556 1.00 24.48 C ATOM 158 HA LEU A 35 0.906 5.746 11.784 1.00 0.00 H ATOM 159 HB2 LEU A 35 0.153 3.687 10.651 1.00 0.00 H ATOM 160 HB3 LEU A 35 1.644 2.887 11.203 1.00 0.00 H ATOM 161 HG LEU A 35 0.861 3.323 13.602 1.00 0.00 H ATOM 162 HD21 LEU A 35 -0.907 1.698 11.710 1.00 0.00 H ATOM 163 HD22 LEU A 35 0.652 1.156 12.378 1.00 0.00 H ATOM 164 HD23 LEU A 35 -0.728 1.449 13.465 1.00 0.00 H ATOM 165 HD11 LEU A 35 -0.535 5.254 13.026 1.00 0.00 H ATOM 166 HD12 LEU A 35 -1.626 4.182 12.115 1.00 0.00 H ATOM 167 HD13 LEU A 35 -1.445 3.981 13.875 1.00 0.00 H ATOM 168 H LEU A 35 1.965 4.643 9.325 1.00 0.00 H ATOM 169 N LYS A 36 3.932 4.443 12.050 1.00 16.53 N ATOM 170 CA LYS A 36 5.147 4.481 12.854 1.00 15.30 C ATOM 171 C LYS A 36 5.587 5.912 13.122 1.00 15.78 C ATOM 172 O LYS A 36 5.886 6.258 14.251 1.00 15.82 O ATOM 173 CB LYS A 36 6.240 3.673 12.140 1.00 14.71 C ATOM 174 CG LYS A 36 7.548 3.649 12.905 1.00 14.95 C ATOM 175 CD LYS A 36 8.551 2.831 12.093 1.00 19.81 C ATOM 176 CE LYS A 36 9.930 2.853 12.700 1.00 28.62 C ATOM 177 NZ LYS A 36 9.983 2.238 14.030 1.00 33.18 N ATOM 178 HA LYS A 36 4.953 4.031 13.828 1.00 0.00 H ATOM 179 HB2 LYS A 36 5.890 2.648 12.015 1.00 0.00 H ATOM 180 HB3 LYS A 36 6.417 4.117 11.160 1.00 0.00 H ATOM 181 HG2 LYS A 36 7.919 4.665 13.037 1.00 0.00 H ATOM 182 HG3 LYS A 36 7.398 3.188 13.881 1.00 0.00 H ATOM 183 HD2 LYS A 36 8.205 1.798 12.045 1.00 0.00 H ATOM 184 HD3 LYS A 36 8.605 3.242 11.085 1.00 0.00 H ATOM 185 HE2 LYS A 36 10.256 3.890 12.784 1.00 0.00 H ATOM 186 HE3 LYS A 36 10.608 2.312 12.040 1.00 0.00 H ATOM 187 HZ1 LYS A 36 9.347 2.751 14.673 1.00 0.00 H ATOM 188 HZ2 LYS A 36 9.683 1.244 13.963 1.00 0.00 H ATOM 189 HZ3 LYS A 36 10.956 2.284 14.393 1.00 0.00 H ATOM 190 H LYS A 36 3.946 3.932 11.145 1.00 0.00 H ATOM 191 N LEU A 37 5.581 6.757 12.101 1.00 14.87 N ATOM 192 CA LEU A 37 5.957 8.169 12.289 1.00 15.15 C ATOM 193 C LEU A 37 5.034 8.872 13.282 1.00 15.59 C ATOM 194 O LEU A 37 5.492 9.575 14.179 1.00 16.10 O ATOM 195 CB LEU A 37 5.847 8.888 10.927 1.00 15.15 C ATOM 196 CG LEU A 37 6.348 10.337 10.939 1.00 15.08 C ATOM 197 CD1 LEU A 37 6.830 10.673 9.541 1.00 16.68 C ATOM 198 CD2 LEU A 37 5.187 11.303 11.321 1.00 16.19 C ATOM 199 HA LEU A 37 6.973 8.204 12.681 1.00 0.00 H ATOM 200 HB2 LEU A 37 6.433 8.329 10.197 1.00 0.00 H ATOM 201 HB3 LEU A 37 4.800 8.891 10.625 1.00 0.00 H ATOM 202 HG LEU A 37 7.151 10.447 11.668 1.00 0.00 H ATOM 203 HD21 LEU A 37 4.383 11.208 10.592 1.00 0.00 H ATOM 204 HD22 LEU A 37 4.813 11.045 12.312 1.00 0.00 H ATOM 205 HD23 LEU A 37 5.556 12.329 11.326 1.00 0.00 H ATOM 206 HD11 LEU A 37 7.638 9.995 9.264 1.00 0.00 H ATOM 207 HD12 LEU A 37 6.005 10.564 8.837 1.00 0.00 H ATOM 208 HD13 LEU A 37 7.193 11.701 9.520 1.00 0.00 H ATOM 209 H LEU A 37 5.308 6.419 11.156 1.00 0.00 H ATOM 210 N LEU A 38 3.730 8.680 13.111 1.00 15.63 N ATOM 211 CA LEU A 38 2.768 9.330 14.004 1.00 17.60 C ATOM 212 C LEU A 38 2.933 8.882 15.446 1.00 16.65 C ATOM 213 O LEU A 38 2.947 9.718 16.378 1.00 19.28 O ATOM 214 CB LEU A 38 1.310 9.075 13.541 1.00 17.19 C ATOM 215 CG LEU A 38 0.983 9.664 12.146 1.00 19.81 C ATOM 216 CD1 LEU A 38 -0.439 9.207 11.807 1.00 21.47 C ATOM 217 CD2 LEU A 38 1.061 11.198 12.023 1.00 23.73 C ATOM 218 HA LEU A 38 2.975 10.399 13.955 1.00 0.00 H ATOM 219 HB2 LEU A 38 1.144 7.998 13.507 1.00 0.00 H ATOM 220 HB3 LEU A 38 0.635 9.523 14.270 1.00 0.00 H ATOM 221 HG LEU A 38 1.747 9.301 11.459 1.00 0.00 H ATOM 222 HD21 LEU A 38 0.354 11.653 12.717 1.00 0.00 H ATOM 223 HD22 LEU A 38 2.071 11.529 12.262 1.00 0.00 H ATOM 224 HD23 LEU A 38 0.812 11.493 11.003 1.00 0.00 H ATOM 225 HD11 LEU A 38 -0.475 8.118 11.790 1.00 0.00 H ATOM 226 HD12 LEU A 38 -1.130 9.583 12.562 1.00 0.00 H ATOM 227 HD13 LEU A 38 -0.721 9.596 10.829 1.00 0.00 H ATOM 228 H LEU A 38 3.392 8.067 12.342 1.00 0.00 H ATOM 229 N LYS A 39 3.109 7.585 15.649 1.00 16.91 N ATOM 230 CA LYS A 39 3.289 7.056 16.995 1.00 18.03 C ATOM 231 C LYS A 39 4.609 7.526 17.604 1.00 17.38 C ATOM 232 O LYS A 39 4.708 7.669 18.819 1.00 18.32 O ATOM 233 CB LYS A 39 3.169 5.544 16.992 1.00 16.93 C ATOM 234 CG LYS A 39 1.714 5.101 16.612 1.00 17.26 C ATOM 235 CD LYS A 39 1.461 3.585 16.810 1.00 17.32 C ATOM 236 CE LYS A 39 -0.024 3.263 16.529 1.00 17.82 C ATOM 237 NZ LYS A 39 -0.235 1.781 16.684 1.00 19.90 N ATOM 238 HA LYS A 39 2.494 7.448 17.629 1.00 0.00 H ATOM 239 HB2 LYS A 39 3.870 5.131 16.266 1.00 0.00 H ATOM 240 HB3 LYS A 39 3.411 5.164 17.985 1.00 0.00 H ATOM 241 HG2 LYS A 39 1.010 5.653 17.235 1.00 0.00 H ATOM 242 HG3 LYS A 39 1.540 5.347 15.564 1.00 0.00 H ATOM 243 HD2 LYS A 39 2.091 3.020 16.123 1.00 0.00 H ATOM 244 HD3 LYS A 39 1.704 3.308 17.836 1.00 0.00 H ATOM 245 HE2 LYS A 39 -0.279 3.566 15.514 1.00 0.00 H ATOM 246 HE3 LYS A 39 -0.656 3.800 17.237 1.00 0.00 H ATOM 247 HZ1 LYS A 39 0.371 1.273 16.008 1.00 0.00 H ATOM 248 HZ2 LYS A 39 0.011 1.497 17.654 1.00 0.00 H ATOM 249 HZ3 LYS A 39 -1.232 1.553 16.497 1.00 0.00 H ATOM 250 H LYS A 39 3.119 6.935 14.837 1.00 0.00 H ATOM 251 N SER A 40 5.599 7.857 16.753 1.00 17.14 N ATOM 252 CA SER A 40 6.867 8.331 17.285 1.00 16.91 C ATOM 253 C SER A 40 6.719 9.714 17.940 1.00 17.02 C ATOM 254 O SER A 40 7.568 10.104 18.726 1.00 17.86 O ATOM 255 CB SER A 40 7.997 8.337 16.227 1.00 16.97 C ATOM 256 OG SER A 40 7.948 9.507 15.424 1.00 16.57 O ATOM 257 HA SER A 40 7.161 7.618 18.055 1.00 0.00 H ATOM 258 HB2 SER A 40 7.888 7.462 15.586 1.00 0.00 H ATOM 259 HB3 SER A 40 8.960 8.296 16.736 1.00 0.00 H ATOM 260 HG SER A 40 7.077 9.548 14.955 1.00 0.00 H ATOM 261 H SER A 40 5.458 7.775 15.726 1.00 0.00 H ATOM 262 N VAL A 41 5.651 10.439 17.602 1.00 16.95 N ATOM 263 CA VAL A 41 5.374 11.761 18.175 1.00 18.05 C ATOM 264 C VAL A 41 4.620 11.591 19.497 1.00 19.26 C ATOM 265 O VAL A 41 4.579 12.504 20.291 1.00 21.25 O ATOM 266 CB VAL A 41 4.552 12.636 17.164 1.00 18.36 C ATOM 267 CG1 VAL A 41 4.320 14.052 17.747 1.00 19.37 C ATOM 268 CG2 VAL A 41 5.315 12.793 15.869 1.00 18.42 C ATOM 269 HA VAL A 41 6.314 12.277 18.370 1.00 0.00 H ATOM 270 HB VAL A 41 3.599 12.137 16.987 1.00 0.00 H ATOM 271 HG11 VAL A 41 3.766 13.972 18.683 1.00 0.00 H ATOM 272 HG12 VAL A 41 5.282 14.529 17.932 1.00 0.00 H ATOM 273 HG13 VAL A 41 3.749 14.648 17.035 1.00 0.00 H ATOM 274 HG21 VAL A 41 6.270 13.279 16.068 1.00 0.00 H ATOM 275 HG22 VAL A 41 5.490 11.811 15.431 1.00 0.00 H ATOM 276 HG23 VAL A 41 4.733 13.402 15.177 1.00 0.00 H ATOM 277 H VAL A 41 4.987 10.050 16.903 1.00 0.00 H ATOM 278 N GLY A 42 4.114 10.399 19.763 1.00 19.44 N ATOM 279 CA GLY A 42 3.443 10.077 21.048 1.00 20.09 C ATOM 280 C GLY A 42 2.032 9.537 20.893 1.00 23.51 C ATOM 281 O GLY A 42 1.464 9.013 21.872 1.00 24.20 O ATOM 282 HA3 GLY A 42 3.398 10.986 21.648 1.00 0.00 H ATOM 283 HA2 GLY A 42 4.041 9.329 21.568 1.00 0.00 H ATOM 284 H GLY A 42 4.189 9.654 19.041 1.00 0.00 H ATOM 285 N ALA A 43 1.477 9.632 19.677 1.00 23.57 N ATOM 286 CA ALA A 43 0.125 9.083 19.388 1.00 25.03 C ATOM 287 C ALA A 43 0.147 7.561 19.595 1.00 24.11 C ATOM 288 O ALA A 43 1.186 6.956 19.453 1.00 25.02 O ATOM 289 CB ALA A 43 -0.262 9.451 17.981 1.00 24.65 C ATOM 290 HA ALA A 43 -0.619 9.504 20.065 1.00 0.00 H ATOM 291 HB1 ALA A 43 -0.276 10.536 17.881 1.00 0.00 H ATOM 292 HB2 ALA A 43 0.463 9.030 17.284 1.00 0.00 H ATOM 293 HB3 ALA A 43 -1.252 9.052 17.762 1.00 0.00 H ATOM 294 H ALA A 43 2.006 10.102 18.915 1.00 0.00 H ATOM 295 N GLN A 44 -0.966 6.922 19.996 1.00 24.95 N ATOM 296 CA GLN A 44 -0.934 5.457 20.149 1.00 25.15 C ATOM 297 C GLN A 44 -1.977 4.724 19.322 1.00 24.59 C ATOM 298 O GLN A 44 -1.920 3.482 19.193 1.00 25.71 O ATOM 299 CB GLN A 44 -1.033 5.026 21.617 1.00 26.73 C ATOM 300 CG GLN A 44 0.202 5.458 22.419 1.00 29.21 C ATOM 301 CD GLN A 44 0.455 4.589 23.629 1.00 35.61 C ATOM 302 OE1 GLN A 44 1.611 4.373 24.009 1.00 38.77 O ATOM 303 NE2 GLN A 44 -0.610 4.086 24.242 1.00 37.80 N ATOM 304 HA GLN A 44 0.041 5.166 19.759 1.00 0.00 H ATOM 305 HB2 GLN A 44 -1.919 5.480 22.060 1.00 0.00 H ATOM 306 HB3 GLN A 44 -1.122 3.941 21.662 1.00 0.00 H ATOM 307 HG2 GLN A 44 1.074 5.409 21.767 1.00 0.00 H ATOM 308 HG3 GLN A 44 0.057 6.485 22.753 1.00 0.00 H ATOM 309 HE22 GLN A 44 -1.564 4.296 23.884 1.00 0.00 H ATOM 310 HE21 GLN A 44 -0.491 3.482 25.080 1.00 0.00 H ATOM 311 H GLN A 44 -1.837 7.454 20.195 1.00 0.00 H ATOM 312 N LYS A 45 -2.904 5.489 18.753 1.00 22.72 N ATOM 313 CA LYS A 45 -4.067 4.901 18.068 1.00 21.17 C ATOM 314 C LYS A 45 -3.804 4.636 16.599 1.00 19.54 C ATOM 315 O LYS A 45 -2.779 5.048 16.037 1.00 17.06 O ATOM 316 CB LYS A 45 -5.317 5.769 18.222 1.00 22.19 C ATOM 317 CG LYS A 45 -5.225 7.057 17.492 1.00 22.57 C ATOM 318 CD LYS A 45 -6.214 8.038 18.088 1.00 23.60 C ATOM 319 CE LYS A 45 -6.155 9.348 17.342 1.00 20.61 C ATOM 320 NZ LYS A 45 -7.311 10.218 17.736 1.00 29.41 N ATOM 321 HA LYS A 45 -4.244 3.943 18.556 1.00 0.00 H ATOM 322 HB2 LYS A 45 -6.174 5.214 17.840 1.00 0.00 H ATOM 323 HB3 LYS A 45 -5.465 5.980 19.281 1.00 0.00 H ATOM 324 HG2 LYS A 45 -4.215 7.457 17.582 1.00 0.00 H ATOM 325 HG3 LYS A 45 -5.458 6.897 16.439 1.00 0.00 H ATOM 326 HD2 LYS A 45 -7.220 7.626 18.015 1.00 0.00 H ATOM 327 HD3 LYS A 45 -5.967 8.208 19.136 1.00 0.00 H ATOM 328 HE2 LYS A 45 -6.198 9.155 16.270 1.00 0.00 H ATOM 329 HE3 LYS A 45 -5.222 9.858 17.581 1.00 0.00 H ATOM 330 HZ1 LYS A 45 -8.202 9.734 17.506 1.00 0.00 H ATOM 331 HZ2 LYS A 45 -7.270 10.405 18.758 1.00 0.00 H ATOM 332 HZ3 LYS A 45 -7.260 11.117 17.216 1.00 0.00 H ATOM 333 H LYS A 45 -2.805 6.524 18.793 1.00 0.00 H ATOM 334 N ASP A 46 -4.731 3.893 15.992 1.00 17.57 N ATOM 335 CA ASP A 46 -4.555 3.475 14.604 1.00 16.64 C ATOM 336 C ASP A 46 -5.480 4.237 13.662 1.00 16.32 C ATOM 337 O ASP A 46 -5.335 4.106 12.437 1.00 17.12 O ATOM 338 CB ASP A 46 -4.819 1.981 14.460 1.00 16.03 C ATOM 339 CG ASP A 46 -3.778 1.122 15.169 1.00 18.63 C ATOM 340 OD1 ASP A 46 -2.684 1.608 15.544 1.00 19.20 O ATOM 341 OD2 ASP A 46 -4.088 -0.061 15.363 1.00 18.26 O ATOM 342 HA ASP A 46 -3.523 3.697 14.331 1.00 0.00 H ATOM 343 HB2 ASP A 46 -5.799 1.759 14.882 1.00 0.00 H ATOM 344 HB3 ASP A 46 -4.815 1.728 13.400 1.00 0.00 H ATOM 345 H ASP A 46 -5.586 3.609 16.512 1.00 0.00 H ATOM 346 N THR A 47 -6.414 5.029 14.198 1.00 15.14 N ATOM 347 CA THR A 47 -7.309 5.839 13.318 1.00 16.37 C ATOM 348 C THR A 47 -7.268 7.318 13.726 1.00 17.37 C ATOM 349 O THR A 47 -7.222 7.607 14.911 1.00 18.76 O ATOM 350 CB THR A 47 -8.766 5.358 13.413 1.00 16.72 C ATOM 351 OG1 THR A 47 -9.243 5.533 14.771 1.00 21.40 O ATOM 352 CG2 THR A 47 -8.894 3.887 13.022 1.00 18.87 C ATOM 353 HA THR A 47 -6.950 5.718 12.296 1.00 0.00 H ATOM 354 HB THR A 47 -9.364 5.950 12.721 1.00 0.00 H ATOM 355 HG1 THR A 47 -9.194 6.491 15.016 1.00 0.00 H ATOM 356 HG23 THR A 47 -8.536 3.751 12.001 1.00 0.00 H ATOM 357 HG21 THR A 47 -8.297 3.279 13.701 1.00 0.00 H ATOM 358 HG22 THR A 47 -9.939 3.585 13.085 1.00 0.00 H ATOM 359 H THR A 47 -6.518 5.081 15.231 1.00 0.00 H ATOM 360 N TYR A 48 -7.319 8.232 12.761 1.00 16.37 N ATOM 361 CA TYR A 48 -7.084 9.660 13.019 1.00 17.04 C ATOM 362 C TYR A 48 -8.017 10.449 12.149 1.00 16.45 C ATOM 363 O TYR A 48 -8.478 9.957 11.129 1.00 18.75 O ATOM 364 CB TYR A 48 -5.646 10.037 12.581 1.00 16.97 C ATOM 365 CG TYR A 48 -4.616 9.375 13.438 1.00 18.26 C ATOM 366 CD1 TYR A 48 -4.235 8.034 13.206 1.00 19.49 C ATOM 367 CD2 TYR A 48 -4.050 10.042 14.490 1.00 21.55 C ATOM 368 CE1 TYR A 48 -3.270 7.416 13.995 1.00 18.22 C ATOM 369 CE2 TYR A 48 -3.099 9.439 15.316 1.00 22.15 C ATOM 370 CZ TYR A 48 -2.699 8.127 15.064 1.00 20.29 C ATOM 371 OH TYR A 48 -1.782 7.532 15.906 1.00 20.84 O ATOM 372 HA TYR A 48 -7.233 9.866 14.079 1.00 0.00 H ATOM 373 HB3 TYR A 48 -5.526 11.118 12.655 1.00 0.00 H ATOM 374 HB2 TYR A 48 -5.498 9.726 11.547 1.00 0.00 H ATOM 375 HD2 TYR A 48 -4.349 11.071 14.689 1.00 0.00 H ATOM 376 HE2 TYR A 48 -2.672 9.991 16.153 1.00 0.00 H ATOM 377 HE1 TYR A 48 -2.960 6.392 13.786 1.00 0.00 H ATOM 378 HD1 TYR A 48 -4.704 7.475 12.396 1.00 0.00 H ATOM 379 HH TYR A 48 -1.602 6.609 15.597 1.00 0.00 H ATOM 380 H TYR A 48 -7.533 7.926 11.790 1.00 0.00 H ATOM 381 N THR A 49 -8.309 11.685 12.545 1.00 16.82 N ATOM 382 CA THR A 49 -8.892 12.601 11.569 1.00 17.17 C ATOM 383 C THR A 49 -7.763 13.128 10.672 1.00 17.19 C ATOM 384 O THR A 49 -6.572 13.052 11.045 1.00 16.18 O ATOM 385 CB THR A 49 -9.556 13.823 12.264 1.00 16.31 C ATOM 386 OG1 THR A 49 -8.548 14.567 12.956 1.00 16.77 O ATOM 387 CG2 THR A 49 -10.603 13.382 13.301 1.00 18.16 C ATOM 388 HA THR A 49 -9.650 12.063 11.000 1.00 0.00 H ATOM 389 HB THR A 49 -10.044 14.422 11.495 1.00 0.00 H ATOM 390 HG1 THR A 49 -8.963 15.348 13.402 1.00 0.00 H ATOM 391 HG23 THR A 49 -11.387 12.811 12.804 1.00 0.00 H ATOM 392 HG21 THR A 49 -10.124 12.761 14.058 1.00 0.00 H ATOM 393 HG22 THR A 49 -11.037 14.263 13.774 1.00 0.00 H ATOM 394 H THR A 49 -8.127 11.990 13.522 1.00 0.00 H ATOM 395 N MET A 50 -8.086 13.712 9.530 1.00 17.28 N ATOM 396 CA MET A 50 -7.050 14.327 8.715 1.00 18.03 C ATOM 397 C MET A 50 -6.349 15.439 9.459 1.00 16.34 C ATOM 398 O MET A 50 -5.181 15.647 9.311 1.00 16.76 O ATOM 399 CB MET A 50 -7.593 14.936 7.433 1.00 20.00 C ATOM 400 CG MET A 50 -7.813 14.039 6.338 1.00 20.00 C ATOM 401 SD MET A 50 -6.377 13.170 5.752 1.00 20.00 S ATOM 402 CE MET A 50 -5.255 14.294 5.191 1.00 20.00 C ATOM 403 HA MET A 50 -6.362 13.516 8.477 1.00 0.00 H ATOM 404 HB2 MET A 50 -8.546 15.409 7.669 1.00 0.00 H ATOM 405 HB3 MET A 50 -6.884 15.695 7.101 1.00 0.00 H ATOM 406 HG2 MET A 50 -8.217 14.617 5.507 1.00 0.00 H ATOM 407 HG3 MET A 50 -8.547 13.298 6.654 1.00 0.00 H ATOM 408 HE1 MET A 50 -5.696 14.871 4.378 1.00 0.00 H ATOM 409 HE2 MET A 50 -4.976 14.964 6.004 1.00 0.00 H ATOM 410 HE3 MET A 50 -4.369 13.772 4.829 1.00 0.00 H ATOM 411 H MET A 50 -9.077 13.731 9.216 1.00 0.00 H ATOM 412 N LYS A 51 -7.115 16.184 10.226 1.00 15.41 N ATOM 413 CA LYS A 51 -6.519 17.289 10.999 1.00 15.79 C ATOM 414 C LYS A 51 -5.447 16.751 11.963 1.00 15.64 C ATOM 415 O LYS A 51 -4.366 17.346 12.083 1.00 15.88 O ATOM 416 CB LYS A 51 -7.582 18.063 11.760 1.00 15.53 C ATOM 417 CG LYS A 51 -7.023 19.313 12.489 1.00 19.34 C ATOM 418 CD LYS A 51 -8.143 20.193 13.032 1.00 25.30 C ATOM 419 CE LYS A 51 -7.593 21.489 13.697 1.00 30.98 C ATOM 420 NZ LYS A 51 -8.699 22.506 13.934 1.00 36.86 N ATOM 421 HA LYS A 51 -6.045 17.975 10.297 1.00 0.00 H ATOM 422 HB2 LYS A 51 -8.347 18.386 11.054 1.00 0.00 H ATOM 423 HB3 LYS A 51 -8.029 17.401 12.501 1.00 0.00 H ATOM 424 HG2 LYS A 51 -6.395 18.988 13.318 1.00 0.00 H ATOM 425 HG3 LYS A 51 -6.425 19.894 11.787 1.00 0.00 H ATOM 426 HD2 LYS A 51 -8.803 20.471 12.210 1.00 0.00 H ATOM 427 HD3 LYS A 51 -8.707 19.628 13.774 1.00 0.00 H ATOM 428 HE2 LYS A 51 -6.840 21.930 13.044 1.00 0.00 H ATOM 429 HE3 LYS A 51 -7.138 21.231 14.653 1.00 0.00 H ATOM 430 HZ1 LYS A 51 -9.134 22.761 13.025 1.00 0.00 H ATOM 431 HZ2 LYS A 51 -9.419 22.094 14.561 1.00 0.00 H ATOM 432 HZ3 LYS A 51 -8.297 23.356 14.378 1.00 0.00 H ATOM 433 H LYS A 51 -8.136 15.995 10.287 1.00 0.00 H ATOM 434 N GLU A 52 -5.731 15.608 12.580 1.00 15.13 N ATOM 435 CA GLU A 52 -4.729 14.999 13.465 1.00 15.26 C ATOM 436 C GLU A 52 -3.515 14.519 12.699 1.00 14.81 C ATOM 437 O GLU A 52 -2.372 14.682 13.160 1.00 14.47 O ATOM 438 CB GLU A 52 -5.335 13.825 14.233 1.00 14.42 C ATOM 439 CG GLU A 52 -6.321 14.273 15.315 1.00 16.16 C ATOM 440 CD GLU A 52 -7.033 13.091 15.924 1.00 22.12 C ATOM 441 OE1 GLU A 52 -7.301 12.073 15.230 1.00 19.53 O ATOM 442 OE2 GLU A 52 -7.342 13.185 17.137 1.00 27.42 O ATOM 443 HA GLU A 52 -4.410 15.772 14.164 1.00 0.00 H ATOM 444 HB2 GLU A 52 -5.860 13.180 13.528 1.00 0.00 H ATOM 445 HB3 GLU A 52 -4.529 13.264 14.706 1.00 0.00 H ATOM 446 HG2 GLU A 52 -5.776 14.802 16.097 1.00 0.00 H ATOM 447 HG3 GLU A 52 -7.058 14.942 14.871 1.00 0.00 H ATOM 448 H GLU A 52 -6.654 15.150 12.437 1.00 0.00 H ATOM 449 N VAL A 53 -3.728 13.914 11.526 1.00 14.13 N ATOM 450 CA VAL A 53 -2.568 13.464 10.774 1.00 15.26 C ATOM 451 C VAL A 53 -1.655 14.642 10.420 1.00 14.27 C ATOM 452 O VAL A 53 -0.433 14.583 10.600 1.00 14.69 O ATOM 453 CB VAL A 53 -2.995 12.759 9.489 1.00 15.17 C ATOM 454 CG1 VAL A 53 -1.761 12.454 8.639 1.00 16.98 C ATOM 455 CG2 VAL A 53 -3.704 11.443 9.801 1.00 16.92 C ATOM 456 HA VAL A 53 -2.021 12.764 11.405 1.00 0.00 H ATOM 457 HB VAL A 53 -3.678 13.417 8.951 1.00 0.00 H ATOM 458 HG11 VAL A 53 -1.253 13.386 8.391 1.00 0.00 H ATOM 459 HG12 VAL A 53 -1.085 11.809 9.200 1.00 0.00 H ATOM 460 HG13 VAL A 53 -2.068 11.951 7.722 1.00 0.00 H ATOM 461 HG21 VAL A 53 -3.028 10.790 10.353 1.00 0.00 H ATOM 462 HG22 VAL A 53 -4.590 11.643 10.403 1.00 0.00 H ATOM 463 HG23 VAL A 53 -3.998 10.960 8.869 1.00 0.00 H ATOM 464 H VAL A 53 -4.692 13.770 11.163 1.00 0.00 H ATOM 465 N LEU A 54 -2.254 15.722 9.910 1.00 13.96 N ATOM 466 CA LEU A 54 -1.465 16.889 9.549 1.00 14.23 C ATOM 467 C LEU A 54 -0.782 17.446 10.799 1.00 14.80 C ATOM 468 O LEU A 54 0.382 17.868 10.720 1.00 15.49 O ATOM 469 CB LEU A 54 -2.338 17.974 8.889 1.00 14.99 C ATOM 470 CG LEU A 54 -2.513 17.900 7.352 1.00 16.36 C ATOM 471 CD1 LEU A 54 -1.186 18.311 6.639 1.00 17.44 C ATOM 472 CD2 LEU A 54 -2.890 16.484 6.855 1.00 17.59 C ATOM 473 HA LEU A 54 -0.710 16.586 8.823 1.00 0.00 H ATOM 474 HB2 LEU A 54 -3.330 17.914 9.336 1.00 0.00 H ATOM 475 HB3 LEU A 54 -1.893 18.941 9.123 1.00 0.00 H ATOM 476 HG LEU A 54 -3.327 18.583 7.109 1.00 0.00 H ATOM 477 HD21 LEU A 54 -2.105 15.781 7.134 1.00 0.00 H ATOM 478 HD22 LEU A 54 -3.832 16.179 7.312 1.00 0.00 H ATOM 479 HD23 LEU A 54 -2.998 16.498 5.770 1.00 0.00 H ATOM 480 HD11 LEU A 54 -0.925 19.331 6.921 1.00 0.00 H ATOM 481 HD12 LEU A 54 -0.388 17.633 6.941 1.00 0.00 H ATOM 482 HD13 LEU A 54 -1.323 18.255 5.559 1.00 0.00 H ATOM 483 H LEU A 54 -3.285 15.728 9.771 1.00 0.00 H ATOM 484 N PHE A 55 -1.494 17.432 11.937 1.00 14.93 N ATOM 485 CA PHE A 55 -0.934 18.041 13.135 1.00 14.29 C ATOM 486 C PHE A 55 0.343 17.278 13.582 1.00 15.07 C ATOM 487 O PHE A 55 1.404 17.864 13.841 1.00 15.60 O ATOM 488 CB PHE A 55 -1.935 18.012 14.290 1.00 14.39 C ATOM 489 CG PHE A 55 -1.347 18.575 15.549 1.00 16.81 C ATOM 490 CD1 PHE A 55 -1.191 19.951 15.689 1.00 20.96 C ATOM 491 CD2 PHE A 55 -0.865 17.730 16.529 1.00 16.21 C ATOM 492 CE1 PHE A 55 -0.608 20.485 16.859 1.00 22.67 C ATOM 493 CE2 PHE A 55 -0.263 18.252 17.711 1.00 18.49 C ATOM 494 CZ PHE A 55 -0.151 19.628 17.853 1.00 20.43 C ATOM 495 HA PHE A 55 -0.692 19.075 12.889 1.00 0.00 H ATOM 496 HB2 PHE A 55 -2.810 18.601 14.014 1.00 0.00 H ATOM 497 HB3 PHE A 55 -2.236 16.980 14.471 1.00 0.00 H ATOM 498 HD2 PHE A 55 -0.946 16.651 16.397 1.00 0.00 H ATOM 499 HE2 PHE A 55 0.103 17.582 18.489 1.00 0.00 H ATOM 500 HZ PHE A 55 0.301 20.041 18.755 1.00 0.00 H ATOM 501 HE1 PHE A 55 -0.517 21.564 16.982 1.00 0.00 H ATOM 502 HD1 PHE A 55 -1.520 20.619 14.893 1.00 0.00 H ATOM 503 H PHE A 55 -2.435 16.991 11.963 1.00 0.00 H ATOM 504 N TYR A 56 0.205 15.969 13.708 1.00 14.56 N ATOM 505 CA TYR A 56 1.313 15.196 14.199 1.00 14.96 C ATOM 506 C TYR A 56 2.467 15.135 13.191 1.00 15.18 C ATOM 507 O TYR A 56 3.602 15.094 13.601 1.00 14.88 O ATOM 508 CB TYR A 56 0.877 13.795 14.539 1.00 15.35 C ATOM 509 CG TYR A 56 0.056 13.711 15.809 1.00 15.18 C ATOM 510 CD1 TYR A 56 0.555 14.180 17.039 1.00 17.65 C ATOM 511 CD2 TYR A 56 -1.226 13.150 15.775 1.00 17.04 C ATOM 512 CE1 TYR A 56 -0.222 14.061 18.216 1.00 19.02 C ATOM 513 CE2 TYR A 56 -2.008 13.045 16.951 1.00 20.41 C ATOM 514 CZ TYR A 56 -1.489 13.501 18.150 1.00 21.36 C ATOM 515 OH TYR A 56 -2.230 13.392 19.324 1.00 23.72 O ATOM 516 HA TYR A 56 1.671 15.698 15.098 1.00 0.00 H ATOM 517 HB3 TYR A 56 1.766 13.176 14.661 1.00 0.00 H ATOM 518 HB2 TYR A 56 0.278 13.410 13.714 1.00 0.00 H ATOM 519 HD2 TYR A 56 -1.629 12.788 14.829 1.00 0.00 H ATOM 520 HE2 TYR A 56 -3.007 12.610 16.912 1.00 0.00 H ATOM 521 HE1 TYR A 56 0.174 14.408 19.170 1.00 0.00 H ATOM 522 HD1 TYR A 56 1.544 14.637 17.085 1.00 0.00 H ATOM 523 HH TYR A 56 -1.708 13.766 20.078 1.00 0.00 H ATOM 524 H TYR A 56 -0.691 15.506 13.456 1.00 0.00 H ATOM 525 N LEU A 57 2.164 15.106 11.897 1.00 15.10 N ATOM 526 CA LEU A 57 3.222 15.166 10.892 1.00 15.01 C ATOM 527 C LEU A 57 4.007 16.482 10.951 1.00 15.11 C ATOM 528 O LEU A 57 5.264 16.500 10.883 1.00 13.68 O ATOM 529 CB LEU A 57 2.610 14.933 9.513 1.00 15.46 C ATOM 530 CG LEU A 57 3.583 14.980 8.363 1.00 16.01 C ATOM 531 CD1 LEU A 57 4.707 13.902 8.505 1.00 17.00 C ATOM 532 CD2 LEU A 57 2.772 14.707 7.077 1.00 18.37 C ATOM 533 HA LEU A 57 3.948 14.380 11.101 1.00 0.00 H ATOM 534 HB2 LEU A 57 2.137 13.951 9.515 1.00 0.00 H ATOM 535 HB3 LEU A 57 1.853 15.699 9.346 1.00 0.00 H ATOM 536 HG LEU A 57 4.073 15.953 8.340 1.00 0.00 H ATOM 537 HD21 LEU A 57 2.303 13.726 7.146 1.00 0.00 H ATOM 538 HD22 LEU A 57 2.003 15.472 6.965 1.00 0.00 H ATOM 539 HD23 LEU A 57 3.440 14.732 6.216 1.00 0.00 H ATOM 540 HD11 LEU A 57 5.260 14.075 9.428 1.00 0.00 H ATOM 541 HD12 LEU A 57 4.256 12.910 8.531 1.00 0.00 H ATOM 542 HD13 LEU A 57 5.385 13.972 7.655 1.00 0.00 H ATOM 543 H LEU A 57 1.170 15.040 11.599 1.00 0.00 H ATOM 544 N GLY A 58 3.274 17.578 11.131 1.00 14.73 N ATOM 545 CA GLY A 58 3.948 18.867 11.232 1.00 14.23 C ATOM 546 C GLY A 58 4.789 18.896 12.504 1.00 13.92 C ATOM 547 O GLY A 58 5.915 19.383 12.463 1.00 15.23 O ATOM 548 HA3 GLY A 58 3.206 19.665 11.267 1.00 0.00 H ATOM 549 HA2 GLY A 58 4.593 19.010 10.365 1.00 0.00 H ATOM 550 H GLY A 58 2.238 17.516 11.198 1.00 0.00 H ATOM 551 N GLN A 59 4.277 18.309 13.601 1.00 12.85 N ATOM 552 CA GLN A 59 5.056 18.380 14.872 1.00 13.82 C ATOM 553 C GLN A 59 6.286 17.477 14.764 1.00 13.59 C ATOM 554 O GLN A 59 7.340 17.794 15.310 1.00 14.22 O ATOM 555 CB GLN A 59 4.180 18.067 16.118 1.00 12.96 C ATOM 556 CG GLN A 59 4.983 18.344 17.389 1.00 14.62 C ATOM 557 CD GLN A 59 5.164 19.801 17.556 1.00 16.64 C ATOM 558 OE1 GLN A 59 4.195 20.552 17.409 1.00 21.46 O ATOM 559 NE2 GLN A 59 6.412 20.251 17.821 1.00 15.76 N ATOM 560 HA GLN A 59 5.399 19.404 15.020 1.00 0.00 H ATOM 561 HB2 GLN A 59 3.291 18.698 16.105 1.00 0.00 H ATOM 562 HB3 GLN A 59 3.881 17.019 16.098 1.00 0.00 H ATOM 563 HG2 GLN A 59 4.448 17.944 18.250 1.00 0.00 H ATOM 564 HG3 GLN A 59 5.959 17.864 17.314 1.00 0.00 H ATOM 565 HE22 GLN A 59 7.195 19.576 17.936 1.00 0.00 H ATOM 566 HE21 GLN A 59 6.589 21.272 17.910 1.00 0.00 H ATOM 567 H GLN A 59 3.361 17.818 13.564 1.00 0.00 H ATOM 568 N TYR A 60 6.174 16.389 13.994 1.00 14.26 N ATOM 569 CA TYR A 60 7.300 15.441 13.810 1.00 13.50 C ATOM 570 C TYR A 60 8.454 16.232 13.177 1.00 14.46 C ATOM 571 O TYR A 60 9.596 16.185 13.623 1.00 14.77 O ATOM 572 CB TYR A 60 6.865 14.307 12.872 1.00 13.29 C ATOM 573 CG TYR A 60 8.010 13.372 12.480 1.00 13.51 C ATOM 574 CD1 TYR A 60 8.340 12.283 13.271 1.00 16.08 C ATOM 575 CD2 TYR A 60 8.755 13.608 11.303 1.00 16.55 C ATOM 576 CE1 TYR A 60 9.409 11.436 12.910 1.00 15.18 C ATOM 577 CE2 TYR A 60 9.795 12.744 10.926 1.00 16.60 C ATOM 578 CZ TYR A 60 10.107 11.678 11.735 1.00 15.97 C ATOM 579 OH TYR A 60 11.129 10.823 11.392 1.00 15.04 O ATOM 580 HA TYR A 60 7.607 15.003 14.759 1.00 0.00 H ATOM 581 HB3 TYR A 60 6.452 14.748 11.965 1.00 0.00 H ATOM 582 HB2 TYR A 60 6.095 13.720 13.373 1.00 0.00 H ATOM 583 HD2 TYR A 60 8.519 14.471 10.680 1.00 0.00 H ATOM 584 HE2 TYR A 60 10.348 12.917 10.003 1.00 0.00 H ATOM 585 HE1 TYR A 60 9.685 10.597 13.549 1.00 0.00 H ATOM 586 HD1 TYR A 60 7.770 12.080 14.178 1.00 0.00 H ATOM 587 HH TYR A 60 10.929 10.406 10.516 1.00 0.00 H ATOM 588 H TYR A 60 5.272 16.202 13.511 1.00 0.00 H ATOM 589 N ILE A 61 8.138 16.996 12.155 1.00 13.61 N ATOM 590 CA ILE A 61 9.178 17.767 11.433 1.00 13.19 C ATOM 591 C ILE A 61 9.741 18.847 12.312 1.00 12.78 C ATOM 592 O ILE A 61 10.974 19.098 12.364 1.00 14.18 O ATOM 593 CB ILE A 61 8.547 18.384 10.181 1.00 13.73 C ATOM 594 CG1 ILE A 61 8.199 17.255 9.207 1.00 12.18 C ATOM 595 CG2 ILE A 61 9.538 19.407 9.521 1.00 15.58 C ATOM 596 CD1 ILE A 61 7.234 17.738 8.144 1.00 15.26 C ATOM 597 HA ILE A 61 9.994 17.102 11.151 1.00 0.00 H ATOM 598 HB ILE A 61 7.640 18.927 10.447 1.00 0.00 H ATOM 599 HG12 ILE A 61 9.112 16.903 8.727 1.00 0.00 H ATOM 600 HG13 ILE A 61 7.741 16.435 9.760 1.00 0.00 H ATOM 601 HD11 ILE A 61 6.317 18.087 8.619 1.00 0.00 H ATOM 602 HD12 ILE A 61 7.690 18.556 7.586 1.00 0.00 H ATOM 603 HD13 ILE A 61 7.003 16.917 7.465 1.00 0.00 H ATOM 604 HG21 ILE A 61 9.767 20.200 10.233 1.00 0.00 H ATOM 605 HG22 ILE A 61 10.457 18.892 9.241 1.00 0.00 H ATOM 606 HG23 ILE A 61 9.076 19.837 8.633 1.00 0.00 H ATOM 607 H ILE A 61 7.146 17.060 11.849 1.00 0.00 H ATOM 608 N MET A 62 8.846 19.550 13.019 1.00 13.27 N ATOM 609 CA MET A 62 9.295 20.604 13.949 1.00 13.99 C ATOM 610 C MET A 62 10.235 20.102 15.059 1.00 14.73 C ATOM 611 O MET A 62 11.350 20.646 15.256 1.00 15.45 O ATOM 612 CB MET A 62 8.060 21.318 14.542 1.00 14.72 C ATOM 613 CG MET A 62 8.456 22.451 15.557 1.00 14.74 C ATOM 614 SD MET A 62 9.283 23.836 14.705 1.00 16.93 S ATOM 615 CE MET A 62 9.588 24.981 16.023 1.00 17.27 C ATOM 616 HA MET A 62 9.894 21.308 13.371 1.00 0.00 H ATOM 617 HB2 MET A 62 7.486 21.761 13.728 1.00 0.00 H ATOM 618 HB3 MET A 62 7.445 20.582 15.060 1.00 0.00 H ATOM 619 HG2 MET A 62 9.132 22.038 16.306 1.00 0.00 H ATOM 620 HG3 MET A 62 7.555 22.821 16.047 1.00 0.00 H ATOM 621 HE1 MET A 62 8.641 25.271 16.477 1.00 0.00 H ATOM 622 HE2 MET A 62 10.222 24.509 16.773 1.00 0.00 H ATOM 623 HE3 MET A 62 10.088 25.865 15.626 1.00 0.00 H ATOM 624 H MET A 62 7.831 19.352 12.912 1.00 0.00 H ATOM 625 N THR A 63 9.758 19.107 15.784 1.00 13.78 N ATOM 626 CA THR A 63 10.505 18.582 16.918 1.00 14.59 C ATOM 627 C THR A 63 11.824 17.963 16.469 1.00 14.29 C ATOM 628 O THR A 63 12.815 18.121 17.151 1.00 14.61 O ATOM 629 CB THR A 63 9.659 17.568 17.659 1.00 15.66 C ATOM 630 OG1 THR A 63 8.555 18.272 18.273 1.00 13.83 O ATOM 631 CG2 THR A 63 10.473 16.884 18.770 1.00 14.85 C ATOM 632 HA THR A 63 10.743 19.406 17.591 1.00 0.00 H ATOM 633 HB THR A 63 9.313 16.809 16.958 1.00 0.00 H ATOM 634 HG1 THR A 63 8.018 18.718 17.571 1.00 0.00 H ATOM 635 HG23 THR A 63 11.311 16.347 18.326 1.00 0.00 H ATOM 636 HG21 THR A 63 10.848 17.639 19.461 1.00 0.00 H ATOM 637 HG22 THR A 63 9.834 16.183 19.307 1.00 0.00 H ATOM 638 H THR A 63 8.836 18.692 15.542 1.00 0.00 H ATOM 639 N LYS A 64 11.802 17.277 15.326 1.00 14.58 N ATOM 640 CA LYS A 64 13.014 16.624 14.874 1.00 15.40 C ATOM 641 C LYS A 64 13.958 17.592 14.128 1.00 15.17 C ATOM 642 O LYS A 64 15.074 17.201 13.761 1.00 15.00 O ATOM 643 CB LYS A 64 12.648 15.393 14.018 1.00 15.13 C ATOM 644 CG LYS A 64 13.765 14.376 13.889 1.00 19.17 C ATOM 645 CD LYS A 64 13.214 13.029 13.373 1.00 19.31 C ATOM 646 CE LYS A 64 14.356 11.985 13.432 1.00 20.49 C ATOM 647 NZ LYS A 64 13.913 10.719 12.804 1.00 19.62 N ATOM 648 HA LYS A 64 13.571 16.287 15.748 1.00 0.00 H ATOM 649 HB2 LYS A 64 11.788 14.902 14.474 1.00 0.00 H ATOM 650 HB3 LYS A 64 12.381 15.737 13.019 1.00 0.00 H ATOM 651 HG2 LYS A 64 14.512 14.750 13.189 1.00 0.00 H ATOM 652 HG3 LYS A 64 14.227 14.225 14.865 1.00 0.00 H ATOM 653 HD2 LYS A 64 12.384 12.705 14.001 1.00 0.00 H ATOM 654 HD3 LYS A 64 12.868 13.141 12.345 1.00 0.00 H ATOM 655 HE2 LYS A 64 14.623 11.799 14.472 1.00 0.00 H ATOM 656 HE3 LYS A 64 15.225 12.369 12.898 1.00 0.00 H ATOM 657 HZ1 LYS A 64 13.084 10.352 13.314 1.00 0.00 H ATOM 658 HZ2 LYS A 64 13.660 10.896 11.811 1.00 0.00 H ATOM 659 HZ3 LYS A 64 14.685 10.023 12.847 1.00 0.00 H ATOM 660 H LYS A 64 10.928 17.212 14.767 1.00 0.00 H ATOM 661 N ARG A 65 13.540 18.854 13.963 1.00 14.35 N ATOM 662 CA ARG A 65 14.359 19.904 13.299 1.00 14.11 C ATOM 663 C ARG A 65 14.773 19.501 11.885 1.00 14.10 C ATOM 664 O ARG A 65 15.934 19.656 11.508 1.00 16.10 O ATOM 665 CB ARG A 65 15.571 20.303 14.156 1.00 13.86 C ATOM 666 CG ARG A 65 15.137 20.931 15.489 1.00 19.87 C ATOM 667 CD ARG A 65 16.346 20.856 16.415 1.00 29.48 C ATOM 668 NE ARG A 65 16.026 21.141 17.804 1.00 37.65 N ATOM 669 CZ ARG A 65 16.520 22.179 18.473 1.00 41.51 C ATOM 670 NH1 ARG A 65 17.360 23.028 17.867 1.00 41.87 N ATOM 671 NH2 ARG A 65 16.179 22.367 19.737 1.00 42.55 N ATOM 672 HA ARG A 65 13.726 20.786 13.202 1.00 0.00 H ATOM 673 HB2 ARG A 65 16.168 19.414 14.361 1.00 0.00 H ATOM 674 HB3 ARG A 65 16.173 21.025 13.604 1.00 0.00 H ATOM 675 HG2 ARG A 65 14.841 21.969 15.338 1.00 0.00 H ATOM 676 HG3 ARG A 65 14.302 20.375 15.914 1.00 0.00 H ATOM 677 HD2 ARG A 65 17.088 21.579 16.075 1.00 0.00 H ATOM 678 HD3 ARG A 65 16.766 19.852 16.356 1.00 0.00 H ATOM 679 HE ARG A 65 15.376 20.499 18.301 1.00 0.00 H ATOM 680 HH12 ARG A 65 17.746 23.840 18.390 1.00 0.00 H ATOM 681 HH11 ARG A 65 17.626 22.876 16.873 1.00 0.00 H ATOM 682 HH22 ARG A 65 16.563 23.177 20.264 1.00 0.00 H ATOM 683 HH21 ARG A 65 15.527 21.705 20.204 1.00 0.00 H ATOM 684 H ARG A 65 12.597 19.113 14.316 1.00 0.00 H ATOM 685 N LEU A 66 13.814 18.968 11.132 1.00 13.40 N ATOM 686 CA LEU A 66 14.101 18.584 9.762 1.00 13.40 C ATOM 687 C LEU A 66 14.015 19.748 8.772 1.00 15.25 C ATOM 688 O LEU A 66 14.347 19.565 7.594 1.00 16.48 O ATOM 689 CB LEU A 66 13.119 17.490 9.320 1.00 14.29 C ATOM 690 CG LEU A 66 13.227 16.163 10.083 1.00 14.59 C ATOM 691 CD1 LEU A 66 12.266 15.109 9.450 1.00 14.97 C ATOM 692 CD2 LEU A 66 14.680 15.616 10.076 1.00 16.22 C ATOM 693 HA LEU A 66 15.130 18.224 9.752 1.00 0.00 H ATOM 694 HB2 LEU A 66 12.107 17.873 9.451 1.00 0.00 H ATOM 695 HB3 LEU A 66 13.295 17.286 8.264 1.00 0.00 H ATOM 696 HG LEU A 66 12.942 16.349 11.119 1.00 0.00 H ATOM 697 HD21 LEU A 66 14.999 15.449 9.047 1.00 0.00 H ATOM 698 HD22 LEU A 66 15.342 16.341 10.550 1.00 0.00 H ATOM 699 HD23 LEU A 66 14.716 14.676 10.626 1.00 0.00 H ATOM 700 HD11 LEU A 66 11.241 15.475 9.505 1.00 0.00 H ATOM 701 HD12 LEU A 66 12.540 14.949 8.407 1.00 0.00 H ATOM 702 HD13 LEU A 66 12.348 14.170 9.997 1.00 0.00 H ATOM 703 H LEU A 66 12.861 18.827 11.524 1.00 0.00 H ATOM 704 N TYR A 67 13.506 20.905 9.193 1.00 14.62 N ATOM 705 CA TYR A 67 13.304 22.018 8.265 1.00 15.04 C ATOM 706 C TYR A 67 14.582 22.867 8.145 1.00 13.73 C ATOM 707 O TYR A 67 15.436 22.882 9.083 1.00 14.54 O ATOM 708 CB TYR A 67 12.105 22.869 8.703 1.00 14.55 C ATOM 709 CG TYR A 67 12.276 23.435 10.105 1.00 15.35 C ATOM 710 CD1 TYR A 67 12.812 24.733 10.293 1.00 16.94 C ATOM 711 CD2 TYR A 67 11.887 22.689 11.233 1.00 16.31 C ATOM 712 CE1 TYR A 67 12.973 25.248 11.566 1.00 16.85 C ATOM 713 CE2 TYR A 67 12.039 23.219 12.529 1.00 16.18 C ATOM 714 CZ TYR A 67 12.548 24.503 12.675 1.00 17.43 C ATOM 715 OH TYR A 67 12.714 25.019 13.943 1.00 20.41 O ATOM 716 HA TYR A 67 13.085 21.612 7.277 1.00 0.00 H ATOM 717 HB3 TYR A 67 11.209 22.249 8.683 1.00 0.00 H ATOM 718 HB2 TYR A 67 11.988 23.696 8.003 1.00 0.00 H ATOM 719 HD2 TYR A 67 11.465 21.693 11.103 1.00 0.00 H ATOM 720 HE2 TYR A 67 11.762 22.631 13.404 1.00 0.00 H ATOM 721 HE1 TYR A 67 13.428 26.228 11.707 1.00 0.00 H ATOM 722 HD1 TYR A 67 13.100 25.330 9.428 1.00 0.00 H ATOM 723 HH TYR A 67 13.083 25.936 13.879 1.00 0.00 H ATOM 724 H TYR A 67 13.249 21.019 10.194 1.00 0.00 H ATOM 725 N ASP A 68 14.718 23.557 7.011 1.00 14.06 N ATOM 726 CA ASP A 68 15.850 24.440 6.805 1.00 15.07 C ATOM 727 C ASP A 68 15.715 25.679 7.693 1.00 14.90 C ATOM 728 O ASP A 68 14.637 26.256 7.837 1.00 16.13 O ATOM 729 CB ASP A 68 15.892 24.864 5.326 1.00 15.02 C ATOM 730 CG ASP A 68 17.156 25.637 4.991 1.00 17.41 C ATOM 731 OD1 ASP A 68 18.218 24.987 4.795 1.00 14.68 O ATOM 732 OD2 ASP A 68 17.090 26.904 4.949 1.00 18.27 O ATOM 733 HA ASP A 68 16.771 23.919 7.066 1.00 0.00 H ATOM 734 HB2 ASP A 68 15.850 23.971 4.702 1.00 0.00 H ATOM 735 HB3 ASP A 68 15.028 25.494 5.116 1.00 0.00 H ATOM 736 H ASP A 68 14.001 23.460 6.264 1.00 0.00 H ATOM 737 N GLU A 69 16.820 26.119 8.268 1.00 15.00 N ATOM 738 CA GLU A 69 16.733 27.281 9.188 1.00 17.08 C ATOM 739 C GLU A 69 16.403 28.589 8.515 1.00 17.47 C ATOM 740 O GLU A 69 15.746 29.445 9.130 1.00 18.27 O ATOM 741 CB GLU A 69 18.046 27.374 9.986 1.00 17.55 C ATOM 742 CG GLU A 69 18.157 26.277 11.031 1.00 27.66 C ATOM 743 CD GLU A 69 17.103 26.359 12.176 1.00 37.31 C ATOM 744 OE1 GLU A 69 16.536 27.469 12.434 1.00 40.71 O ATOM 745 OE2 GLU A 69 16.849 25.305 12.830 1.00 41.96 O ATOM 746 HA GLU A 69 15.889 27.104 9.855 1.00 0.00 H ATOM 747 HB2 GLU A 69 18.885 27.288 9.295 1.00 0.00 H ATOM 748 HB3 GLU A 69 18.086 28.342 10.486 1.00 0.00 H ATOM 749 HG2 GLU A 69 18.040 25.317 10.529 1.00 0.00 H ATOM 750 HG3 GLU A 69 19.149 26.333 11.478 1.00 0.00 H ATOM 751 H GLU A 69 17.734 25.660 8.080 1.00 0.00 H ATOM 752 N LYS A 70 16.909 28.778 7.289 1.00 17.42 N ATOM 753 CA LYS A 70 16.815 30.054 6.560 1.00 17.56 C ATOM 754 C LYS A 70 15.551 30.130 5.656 1.00 17.99 C ATOM 755 O LYS A 70 14.956 31.213 5.482 1.00 19.77 O ATOM 756 CB LYS A 70 18.076 30.199 5.712 1.00 18.29 C ATOM 757 CG LYS A 70 19.324 30.335 6.565 1.00 21.89 C ATOM 758 CD LYS A 70 20.425 31.010 5.779 1.00 33.57 C ATOM 759 CE LYS A 70 21.449 31.660 6.720 1.00 38.02 C ATOM 760 NZ LYS A 70 21.961 30.666 7.714 1.00 40.87 N ATOM 761 HA LYS A 70 16.728 30.867 7.281 1.00 0.00 H ATOM 762 HB2 LYS A 70 18.177 29.318 5.078 1.00 0.00 H ATOM 763 HB3 LYS A 70 17.979 31.086 5.086 1.00 0.00 H ATOM 764 HG2 LYS A 70 19.094 30.932 7.447 1.00 0.00 H ATOM 765 HG3 LYS A 70 19.658 29.345 6.875 1.00 0.00 H ATOM 766 HD2 LYS A 70 20.929 30.268 5.160 1.00 0.00 H ATOM 767 HD3 LYS A 70 19.989 31.778 5.140 1.00 0.00 H ATOM 768 HE2 LYS A 70 20.974 32.485 7.251 1.00 0.00 H ATOM 769 HE3 LYS A 70 22.284 32.041 6.132 1.00 0.00 H ATOM 770 HZ1 LYS A 70 21.167 30.303 8.280 1.00 0.00 H ATOM 771 HZ2 LYS A 70 22.418 29.879 7.211 1.00 0.00 H ATOM 772 HZ3 LYS A 70 22.652 31.128 8.340 1.00 0.00 H ATOM 773 H LYS A 70 17.394 27.982 6.828 1.00 0.00 H ATOM 774 N GLN A 71 15.225 29.017 5.001 1.00 16.30 N ATOM 775 CA GLN A 71 14.017 28.924 4.181 1.00 16.18 C ATOM 776 C GLN A 71 13.177 27.816 4.795 1.00 15.70 C ATOM 777 O GLN A 71 13.281 26.630 4.424 1.00 15.91 O ATOM 778 CB GLN A 71 14.422 28.594 2.739 1.00 15.98 C ATOM 779 CG GLN A 71 15.331 29.720 2.127 1.00 15.17 C ATOM 780 CD GLN A 71 15.609 29.451 0.646 1.00 19.95 C ATOM 781 OE1 GLN A 71 14.851 29.909 -0.248 1.00 20.29 O ATOM 782 NE2 GLN A 71 16.662 28.691 0.367 1.00 17.51 N ATOM 783 HA GLN A 71 13.450 29.854 4.155 1.00 0.00 H ATOM 784 HB2 GLN A 71 14.970 27.652 2.731 1.00 0.00 H ATOM 785 HB3 GLN A 71 13.522 28.495 2.132 1.00 0.00 H ATOM 786 HG2 GLN A 71 14.826 30.681 2.227 1.00 0.00 H ATOM 787 HG3 GLN A 71 16.277 29.750 2.668 1.00 0.00 H ATOM 788 HE22 GLN A 71 17.263 28.333 1.136 1.00 0.00 H ATOM 789 HE21 GLN A 71 16.885 28.454 -0.621 1.00 0.00 H ATOM 790 H GLN A 71 15.849 28.188 5.075 1.00 0.00 H ATOM 791 N GLN A 72 12.288 28.213 5.723 1.00 15.92 N ATOM 792 CA GLN A 72 11.731 27.185 6.637 1.00 14.57 C ATOM 793 C GLN A 72 10.614 26.330 6.056 1.00 15.06 C ATOM 794 O GLN A 72 10.113 25.436 6.743 1.00 15.51 O ATOM 795 CB GLN A 72 11.301 27.821 7.976 1.00 14.52 C ATOM 796 CG GLN A 72 12.468 28.519 8.686 1.00 15.59 C ATOM 797 CD GLN A 72 12.287 28.597 10.181 1.00 15.70 C ATOM 798 OE1 GLN A 72 11.257 28.221 10.761 1.00 16.63 O ATOM 799 NE2 GLN A 72 13.354 29.009 10.841 1.00 20.41 N ATOM 800 HA GLN A 72 12.551 26.486 6.804 1.00 0.00 H ATOM 801 HB2 GLN A 72 10.519 28.554 7.782 1.00 0.00 H ATOM 802 HB3 GLN A 72 10.910 27.039 8.627 1.00 0.00 H ATOM 803 HG2 GLN A 72 13.384 27.966 8.475 1.00 0.00 H ATOM 804 HG3 GLN A 72 12.558 29.532 8.293 1.00 0.00 H ATOM 805 HE22 GLN A 72 14.200 29.317 10.321 1.00 0.00 H ATOM 806 HE21 GLN A 72 13.348 29.025 11.881 1.00 0.00 H ATOM 807 H GLN A 72 12.000 29.209 5.798 1.00 0.00 H ATOM 808 N HIS A 73 10.236 26.578 4.810 1.00 14.73 N ATOM 809 CA HIS A 73 9.331 25.682 4.109 1.00 14.84 C ATOM 810 C HIS A 73 10.090 24.513 3.513 1.00 14.07 C ATOM 811 O HIS A 73 9.469 23.581 3.017 1.00 14.93 O ATOM 812 CB HIS A 73 8.567 26.451 3.016 1.00 14.57 C ATOM 813 CG HIS A 73 9.463 27.117 2.005 1.00 14.77 C ATOM 814 ND1 HIS A 73 9.825 26.492 0.831 1.00 16.90 N ATOM 815 CD2 HIS A 73 10.130 28.291 2.045 1.00 17.61 C ATOM 816 CE1 HIS A 73 10.637 27.296 0.153 1.00 19.12 C ATOM 817 NE2 HIS A 73 10.850 28.385 0.870 1.00 18.45 N ATOM 818 HA HIS A 73 8.610 25.285 4.823 1.00 0.00 H ATOM 819 HB2 HIS A 73 7.918 25.750 2.492 1.00 0.00 H ATOM 820 HB3 HIS A 73 7.959 27.218 3.496 1.00 0.00 H ATOM 821 HD2 HIS A 73 10.105 29.024 2.851 1.00 0.00 H ATOM 822 HE1 HIS A 73 11.058 27.091 -0.831 1.00 0.00 H ATOM 823 H HIS A 73 10.592 27.427 4.326 1.00 0.00 H ATOM 824 N ILE A 74 11.435 24.524 3.538 1.00 14.16 N ATOM 825 CA ILE A 74 12.182 23.388 2.977 1.00 14.33 C ATOM 826 C ILE A 74 12.371 22.362 4.082 1.00 14.46 C ATOM 827 O ILE A 74 12.866 22.706 5.157 1.00 15.84 O ATOM 828 CB ILE A 74 13.560 23.839 2.459 1.00 14.10 C ATOM 829 CG1 ILE A 74 13.348 24.844 1.304 1.00 15.47 C ATOM 830 CG2 ILE A 74 14.415 22.633 2.041 1.00 14.40 C ATOM 831 CD1 ILE A 74 12.562 24.304 0.009 1.00 19.29 C ATOM 832 HA ILE A 74 11.627 22.965 2.140 1.00 0.00 H ATOM 833 HB ILE A 74 14.114 24.337 3.255 1.00 0.00 H ATOM 834 HG12 ILE A 74 12.788 25.690 1.701 1.00 0.00 H ATOM 835 HG13 ILE A 74 14.331 25.183 0.976 1.00 0.00 H ATOM 836 HD11 ILE A 74 13.110 23.467 -0.424 1.00 0.00 H ATOM 837 HD12 ILE A 74 11.565 23.975 0.302 1.00 0.00 H ATOM 838 HD13 ILE A 74 12.481 25.105 -0.725 1.00 0.00 H ATOM 839 HG21 ILE A 74 14.562 21.978 2.900 1.00 0.00 H ATOM 840 HG22 ILE A 74 13.906 22.086 1.248 1.00 0.00 H ATOM 841 HG23 ILE A 74 15.382 22.983 1.680 1.00 0.00 H ATOM 842 H ILE A 74 11.944 25.331 3.952 1.00 0.00 H ATOM 843 N VAL A 75 12.012 21.111 3.780 1.00 14.05 N ATOM 844 CA VAL A 75 12.150 20.001 4.727 1.00 14.01 C ATOM 845 C VAL A 75 13.056 18.928 4.158 1.00 14.57 C ATOM 846 O VAL A 75 12.869 18.454 3.016 1.00 14.75 O ATOM 847 CB VAL A 75 10.740 19.404 5.035 1.00 13.75 C ATOM 848 CG1 VAL A 75 10.853 18.234 5.997 1.00 15.23 C ATOM 849 CG2 VAL A 75 9.806 20.465 5.636 1.00 15.55 C ATOM 850 HA VAL A 75 12.596 20.373 5.649 1.00 0.00 H ATOM 851 HB VAL A 75 10.319 19.059 4.091 1.00 0.00 H ATOM 852 HG11 VAL A 75 11.476 17.458 5.552 1.00 0.00 H ATOM 853 HG12 VAL A 75 11.304 18.574 6.929 1.00 0.00 H ATOM 854 HG13 VAL A 75 9.859 17.833 6.198 1.00 0.00 H ATOM 855 HG21 VAL A 75 10.235 20.841 6.565 1.00 0.00 H ATOM 856 HG22 VAL A 75 9.689 21.287 4.929 1.00 0.00 H ATOM 857 HG23 VAL A 75 8.833 20.018 5.839 1.00 0.00 H ATOM 858 H VAL A 75 11.620 20.917 2.837 1.00 0.00 H ATOM 859 N TYR A 76 14.053 18.541 4.957 1.00 13.59 N ATOM 860 CA TYR A 76 15.034 17.503 4.563 1.00 14.41 C ATOM 861 C TYR A 76 14.576 16.147 5.015 1.00 15.11 C ATOM 862 O TYR A 76 14.392 15.940 6.198 1.00 16.75 O ATOM 863 CB TYR A 76 16.433 17.792 5.136 1.00 14.23 C ATOM 864 CG TYR A 76 16.967 19.141 4.665 1.00 13.78 C ATOM 865 CD1 TYR A 76 17.530 19.282 3.392 1.00 14.92 C ATOM 866 CD2 TYR A 76 16.877 20.275 5.495 1.00 11.98 C ATOM 867 CE1 TYR A 76 17.946 20.511 2.930 1.00 14.04 C ATOM 868 CE2 TYR A 76 17.326 21.526 5.061 1.00 13.55 C ATOM 869 CZ TYR A 76 17.880 21.636 3.776 1.00 15.49 C ATOM 870 OH TYR A 76 18.284 22.859 3.300 1.00 14.94 O ATOM 871 HA TYR A 76 15.102 17.520 3.475 1.00 0.00 H ATOM 872 HB3 TYR A 76 17.117 17.008 4.811 1.00 0.00 H ATOM 873 HB2 TYR A 76 16.376 17.795 6.224 1.00 0.00 H ATOM 874 HD2 TYR A 76 16.450 20.176 6.493 1.00 0.00 H ATOM 875 HE2 TYR A 76 17.247 22.399 5.708 1.00 0.00 H ATOM 876 HE1 TYR A 76 18.325 20.613 1.913 1.00 0.00 H ATOM 877 HD1 TYR A 76 17.641 18.404 2.755 1.00 0.00 H ATOM 878 HH TYR A 76 18.985 23.228 3.894 1.00 0.00 H ATOM 879 H TYR A 76 14.145 18.986 5.893 1.00 0.00 H ATOM 880 N CYS A 77 14.406 15.239 4.055 1.00 16.22 N ATOM 881 CA CYS A 77 13.765 13.894 4.278 1.00 17.77 C ATOM 882 C CYS A 77 14.740 12.734 4.164 1.00 15.96 C ATOM 883 O CYS A 77 14.428 11.603 4.562 1.00 15.93 O ATOM 884 CB CYS A 77 12.615 13.694 3.289 1.00 20.00 C ATOM 885 SG CYS A 77 11.246 14.855 3.492 1.00 20.00 S ATOM 886 HA CYS A 77 13.393 13.896 5.303 1.00 0.00 H ATOM 887 HB2 CYS A 77 12.227 12.683 3.417 1.00 0.00 H ATOM 888 HB3 CYS A 77 13.010 13.805 2.279 1.00 0.00 H ATOM 889 HG CYS A 77 10.272 14.583 2.553 1.00 0.00 H ATOM 890 H CYS A 77 14.735 15.472 3.096 1.00 0.00 H ATOM 891 N SER A 78 15.930 13.003 3.628 1.00 16.62 N ATOM 892 CA SER A 78 16.917 11.964 3.340 1.00 18.67 C ATOM 893 C SER A 78 17.274 11.240 4.647 1.00 18.89 C ATOM 894 O SER A 78 17.420 11.870 5.728 1.00 18.51 O ATOM 895 CB SER A 78 18.206 12.636 2.788 1.00 18.76 C ATOM 896 OG SER A 78 17.989 13.161 1.475 1.00 24.06 O ATOM 897 HA SER A 78 16.512 11.260 2.613 1.00 0.00 H ATOM 898 HB2 SER A 78 19.005 11.896 2.749 1.00 0.00 H ATOM 899 HB3 SER A 78 18.498 13.449 3.453 1.00 0.00 H ATOM 900 HG SER A 78 17.728 12.426 0.866 1.00 0.00 H ATOM 901 H SER A 78 16.166 13.991 3.406 1.00 0.00 H ATOM 902 N ASN A 79 17.439 9.925 4.557 1.00 21.16 N ATOM 903 CA ASN A 79 17.961 9.178 5.706 1.00 22.30 C ATOM 904 C ASN A 79 17.029 9.356 6.939 1.00 22.37 C ATOM 905 O ASN A 79 17.462 9.382 8.087 1.00 22.85 O ATOM 906 CB ASN A 79 19.400 9.636 6.025 1.00 24.04 C ATOM 907 CG ASN A 79 20.073 8.779 7.087 1.00 29.17 C ATOM 908 OD1 ASN A 79 19.909 7.549 7.121 1.00 29.98 O ATOM 909 ND2 ASN A 79 20.823 9.434 7.987 1.00 32.65 N ATOM 910 HA ASN A 79 17.987 8.117 5.457 1.00 0.00 H ATOM 911 HB2 ASN A 79 19.992 9.586 5.111 1.00 0.00 H ATOM 912 HB3 ASN A 79 19.367 10.666 6.379 1.00 0.00 H ATOM 913 HD22 ASN A 79 20.933 10.466 7.920 1.00 0.00 H ATOM 914 HD21 ASN A 79 21.294 8.910 8.751 1.00 0.00 H ATOM 915 H ASN A 79 17.199 9.428 3.676 1.00 0.00 H ATOM 916 N ASP A 80 15.750 9.502 6.647 1.00 19.52 N ATOM 917 CA ASP A 80 14.740 9.649 7.683 1.00 18.84 C ATOM 918 C ASP A 80 13.522 8.836 7.303 1.00 18.13 C ATOM 919 O ASP A 80 13.197 8.670 6.115 1.00 17.80 O ATOM 920 CB ASP A 80 14.339 11.113 7.844 1.00 18.85 C ATOM 921 CG ASP A 80 13.550 11.349 9.128 1.00 19.82 C ATOM 922 OD1 ASP A 80 14.208 11.611 10.152 1.00 18.43 O ATOM 923 OD2 ASP A 80 12.294 11.237 9.107 1.00 17.33 O ATOM 924 HA ASP A 80 15.151 9.296 8.629 1.00 0.00 H ATOM 925 HB2 ASP A 80 15.241 11.725 7.867 1.00 0.00 H ATOM 926 HB3 ASP A 80 13.724 11.406 6.993 1.00 0.00 H ATOM 927 H ASP A 80 15.457 9.512 5.649 1.00 0.00 H ATOM 928 N LEU A 81 12.828 8.334 8.326 1.00 17.13 N ATOM 929 CA LEU A 81 11.526 7.709 8.105 1.00 16.98 C ATOM 930 C LEU A 81 10.632 8.512 7.136 1.00 16.88 C ATOM 931 O LEU A 81 9.946 7.938 6.283 1.00 17.94 O ATOM 932 CB LEU A 81 10.850 7.489 9.453 1.00 16.61 C ATOM 933 CG LEU A 81 9.446 6.893 9.451 1.00 17.42 C ATOM 934 CD1 LEU A 81 9.426 5.520 8.738 1.00 17.51 C ATOM 935 CD2 LEU A 81 8.895 6.792 10.910 1.00 17.46 C ATOM 936 HA LEU A 81 11.683 6.747 7.617 1.00 0.00 H ATOM 937 HB2 LEU A 81 11.487 6.821 10.032 1.00 0.00 H ATOM 938 HB3 LEU A 81 10.793 8.457 9.951 1.00 0.00 H ATOM 939 HG LEU A 81 8.789 7.557 8.890 1.00 0.00 H ATOM 940 HD21 LEU A 81 9.551 6.154 11.502 1.00 0.00 H ATOM 941 HD22 LEU A 81 8.858 7.787 11.353 1.00 0.00 H ATOM 942 HD23 LEU A 81 7.892 6.365 10.890 1.00 0.00 H ATOM 943 HD11 LEU A 81 9.755 5.643 7.706 1.00 0.00 H ATOM 944 HD12 LEU A 81 10.096 4.834 9.255 1.00 0.00 H ATOM 945 HD13 LEU A 81 8.412 5.119 8.752 1.00 0.00 H ATOM 946 H LEU A 81 13.217 8.388 9.289 1.00 0.00 H ATOM 947 N LEU A 82 10.614 9.830 7.288 1.00 15.83 N ATOM 948 CA LEU A 82 9.752 10.632 6.468 1.00 16.07 C ATOM 949 C LEU A 82 10.131 10.497 4.978 1.00 15.03 C ATOM 950 O LEU A 82 9.267 10.465 4.138 1.00 17.21 O ATOM 951 CB LEU A 82 9.797 12.102 6.943 1.00 16.93 C ATOM 952 CG LEU A 82 8.889 13.075 6.157 1.00 15.85 C ATOM 953 CD1 LEU A 82 7.374 12.613 6.058 1.00 17.62 C ATOM 954 CD2 LEU A 82 9.046 14.518 6.730 1.00 18.35 C ATOM 955 HA LEU A 82 8.727 10.275 6.569 1.00 0.00 H ATOM 956 HB2 LEU A 82 9.494 12.128 7.990 1.00 0.00 H ATOM 957 HB3 LEU A 82 10.825 12.454 6.855 1.00 0.00 H ATOM 958 HG LEU A 82 9.228 13.070 5.121 1.00 0.00 H ATOM 959 HD21 LEU A 82 8.758 14.523 7.781 1.00 0.00 H ATOM 960 HD22 LEU A 82 10.085 14.834 6.634 1.00 0.00 H ATOM 961 HD23 LEU A 82 8.404 15.201 6.173 1.00 0.00 H ATOM 962 HD11 LEU A 82 7.322 11.648 5.554 1.00 0.00 H ATOM 963 HD12 LEU A 82 6.956 12.524 7.061 1.00 0.00 H ATOM 964 HD13 LEU A 82 6.807 13.351 5.491 1.00 0.00 H ATOM 965 H LEU A 82 11.223 10.281 8.000 1.00 0.00 H ATOM 966 N GLY A 83 11.421 10.428 4.661 1.00 15.84 N ATOM 967 CA GLY A 83 11.865 10.240 3.256 1.00 16.46 C ATOM 968 C GLY A 83 11.451 8.871 2.764 1.00 17.45 C ATOM 969 O GLY A 83 11.120 8.712 1.589 1.00 18.88 O ATOM 970 HA3 GLY A 83 12.950 10.330 3.204 1.00 0.00 H ATOM 971 HA2 GLY A 83 11.408 11.004 2.627 1.00 0.00 H ATOM 972 H GLY A 83 12.135 10.507 5.413 1.00 0.00 H ATOM 973 N ASP A 84 11.478 7.897 3.663 1.00 17.55 N ATOM 974 CA ASP A 84 11.086 6.535 3.289 1.00 19.41 C ATOM 975 C ASP A 84 9.645 6.534 2.852 1.00 19.81 C ATOM 976 O ASP A 84 9.287 5.903 1.861 1.00 21.58 O ATOM 977 CB ASP A 84 11.323 5.548 4.436 1.00 19.46 C ATOM 978 CG ASP A 84 12.797 5.395 4.790 1.00 24.28 C ATOM 979 OD1 ASP A 84 13.699 5.885 4.050 1.00 26.25 O ATOM 980 OD2 ASP A 84 13.065 4.824 5.856 1.00 25.49 O ATOM 981 HA ASP A 84 11.709 6.204 2.458 1.00 0.00 H ATOM 982 HB2 ASP A 84 10.788 5.903 5.317 1.00 0.00 H ATOM 983 HB3 ASP A 84 10.932 4.574 4.143 1.00 0.00 H ATOM 984 H ASP A 84 11.779 8.100 4.638 1.00 0.00 H ATOM 985 N LEU A 85 8.790 7.272 3.541 1.00 19.51 N ATOM 986 CA LEU A 85 7.417 7.130 3.181 1.00 20.18 C ATOM 987 C LEU A 85 6.919 8.101 2.124 1.00 19.17 C ATOM 988 O LEU A 85 6.002 7.761 1.363 1.00 20.00 O ATOM 989 CB LEU A 85 6.534 7.064 4.423 1.00 21.28 C ATOM 990 CG LEU A 85 6.472 8.336 5.265 1.00 21.05 C ATOM 991 CD1 LEU A 85 5.228 9.074 4.907 1.00 23.50 C ATOM 992 CD2 LEU A 85 6.495 7.979 6.754 1.00 22.15 C ATOM 993 HA LEU A 85 7.340 6.171 2.669 1.00 0.00 H ATOM 994 HB2 LEU A 85 5.520 6.827 4.100 1.00 0.00 H ATOM 995 HB3 LEU A 85 6.909 6.261 5.058 1.00 0.00 H ATOM 996 HG LEU A 85 7.336 8.969 5.065 1.00 0.00 H ATOM 997 HD21 LEU A 85 5.636 7.350 6.989 1.00 0.00 H ATOM 998 HD22 LEU A 85 7.415 7.441 6.983 1.00 0.00 H ATOM 999 HD23 LEU A 85 6.450 8.893 7.346 1.00 0.00 H ATOM 1000 HD11 LEU A 85 5.250 9.327 3.847 1.00 0.00 H ATOM 1001 HD12 LEU A 85 4.362 8.445 5.114 1.00 0.00 H ATOM 1002 HD13 LEU A 85 5.166 9.987 5.499 1.00 0.00 H ATOM 1003 H LEU A 85 9.099 7.915 4.297 1.00 0.00 H ATOM 1004 N PHE A 86 7.539 9.272 2.036 1.00 18.45 N ATOM 1005 CA PHE A 86 7.219 10.211 0.953 1.00 18.01 C ATOM 1006 C PHE A 86 7.895 9.869 -0.370 1.00 18.44 C ATOM 1007 O PHE A 86 7.364 10.220 -1.454 1.00 20.61 O ATOM 1008 CB PHE A 86 7.621 11.640 1.365 1.00 16.79 C ATOM 1009 CG PHE A 86 6.532 12.400 2.132 1.00 17.47 C ATOM 1010 CD1 PHE A 86 5.354 11.753 2.556 1.00 19.24 C ATOM 1011 CD2 PHE A 86 6.725 13.749 2.478 1.00 19.15 C ATOM 1012 CE1 PHE A 86 4.359 12.470 3.275 1.00 17.44 C ATOM 1013 CE2 PHE A 86 5.712 14.472 3.201 1.00 19.50 C ATOM 1014 CZ PHE A 86 4.541 13.786 3.601 1.00 17.25 C ATOM 1015 HA PHE A 86 6.143 10.136 0.793 1.00 0.00 H ATOM 1016 HB2 PHE A 86 8.506 11.578 1.998 1.00 0.00 H ATOM 1017 HB3 PHE A 86 7.860 12.202 0.462 1.00 0.00 H ATOM 1018 HD2 PHE A 86 7.650 14.252 2.196 1.00 0.00 H ATOM 1019 HE2 PHE A 86 5.844 15.528 3.436 1.00 0.00 H ATOM 1020 HZ PHE A 86 3.777 14.311 4.174 1.00 0.00 H ATOM 1021 HE1 PHE A 86 3.439 11.965 3.570 1.00 0.00 H ATOM 1022 HD1 PHE A 86 5.205 10.697 2.331 1.00 0.00 H ATOM 1023 H PHE A 86 8.259 9.527 2.742 1.00 0.00 H ATOM 1024 N GLY A 87 9.057 9.254 -0.287 1.00 18.24 N ATOM 1025 CA GLY A 87 9.840 8.878 -1.462 1.00 18.16 C ATOM 1026 C GLY A 87 10.596 10.026 -2.136 1.00 19.07 C ATOM 1027 O GLY A 87 10.890 9.966 -3.352 1.00 19.96 O ATOM 1028 HA3 GLY A 87 9.161 8.445 -2.196 1.00 0.00 H ATOM 1029 HA2 GLY A 87 10.569 8.128 -1.156 1.00 0.00 H ATOM 1030 H GLY A 87 9.433 9.026 0.655 1.00 0.00 H ATOM 1031 N VAL A 88 10.938 11.059 -1.344 1.00 18.64 N ATOM 1032 CA VAL A 88 11.725 12.208 -1.859 1.00 18.06 C ATOM 1033 C VAL A 88 12.823 12.563 -0.847 1.00 17.85 C ATOM 1034 O VAL A 88 12.681 12.232 0.318 1.00 18.41 O ATOM 1035 CB VAL A 88 10.802 13.452 -2.079 1.00 18.54 C ATOM 1036 CG1 VAL A 88 9.701 13.098 -3.117 1.00 20.22 C ATOM 1037 CG2 VAL A 88 10.142 13.889 -0.760 1.00 18.97 C ATOM 1038 HA VAL A 88 12.171 11.929 -2.814 1.00 0.00 H ATOM 1039 HB VAL A 88 11.413 14.276 -2.447 1.00 0.00 H ATOM 1040 HG11 VAL A 88 10.169 12.819 -4.061 1.00 0.00 H ATOM 1041 HG12 VAL A 88 9.107 12.264 -2.744 1.00 0.00 H ATOM 1042 HG13 VAL A 88 9.057 13.964 -3.271 1.00 0.00 H ATOM 1043 HG21 VAL A 88 9.539 13.070 -0.368 1.00 0.00 H ATOM 1044 HG22 VAL A 88 10.915 14.150 -0.037 1.00 0.00 H ATOM 1045 HG23 VAL A 88 9.506 14.755 -0.943 1.00 0.00 H ATOM 1046 H VAL A 88 10.644 11.052 -0.347 1.00 0.00 H ATOM 1047 N PRO A 89 13.908 13.223 -1.298 1.00 16.91 N ATOM 1048 CA PRO A 89 15.018 13.594 -0.417 1.00 15.94 C ATOM 1049 C PRO A 89 14.695 14.903 0.319 1.00 15.45 C ATOM 1050 O PRO A 89 15.257 15.176 1.411 1.00 15.47 O ATOM 1051 CB PRO A 89 16.207 13.807 -1.392 1.00 15.75 C ATOM 1052 CG PRO A 89 15.579 14.225 -2.638 1.00 18.49 C ATOM 1053 CD PRO A 89 14.224 13.461 -2.716 1.00 18.66 C ATOM 1054 HA PRO A 89 15.224 12.844 0.347 1.00 0.00 H ATOM 1055 HD3 PRO A 89 13.456 14.069 -3.194 1.00 0.00 H ATOM 1056 HD2 PRO A 89 14.332 12.522 -3.259 1.00 0.00 H ATOM 1057 HG3 PRO A 89 16.211 13.963 -3.487 1.00 0.00 H ATOM 1058 HG2 PRO A 89 15.407 15.301 -2.633 1.00 0.00 H ATOM 1059 HB2 PRO A 89 16.879 14.580 -1.019 1.00 0.00 H ATOM 1060 HB3 PRO A 89 16.763 12.880 -1.531 1.00 0.00 H ATOM 1061 N SER A 90 13.781 15.671 -0.252 1.00 15.66 N ATOM 1062 CA SER A 90 13.376 16.972 0.302 1.00 16.66 C ATOM 1063 C SER A 90 12.067 17.402 -0.307 1.00 18.76 C ATOM 1064 O SER A 90 11.653 16.864 -1.334 1.00 17.73 O ATOM 1065 CB SER A 90 14.416 18.115 0.027 1.00 19.28 C ATOM 1066 OG SER A 90 14.527 18.347 -1.393 1.00 18.64 O ATOM 1067 HA SER A 90 13.298 16.826 1.379 1.00 0.00 H ATOM 1068 HB2 SER A 90 15.388 17.822 0.423 1.00 0.00 H ATOM 1069 HB3 SER A 90 14.086 19.030 0.518 1.00 0.00 H ATOM 1070 HG SER A 90 14.828 17.516 -1.839 1.00 0.00 H ATOM 1071 H SER A 90 13.330 15.341 -1.129 1.00 0.00 H ATOM 1072 N PHE A 91 11.451 18.455 0.331 1.00 18.16 N ATOM 1073 CA PHE A 91 10.292 19.059 -0.290 1.00 16.72 C ATOM 1074 C PHE A 91 10.110 20.430 0.247 1.00 16.82 C ATOM 1075 O PHE A 91 10.746 20.772 1.220 1.00 16.10 O ATOM 1076 CB PHE A 91 8.975 18.259 -0.089 1.00 19.95 C ATOM 1077 CG PHE A 91 8.569 18.042 1.346 1.00 16.36 C ATOM 1078 CD1 PHE A 91 7.747 19.001 2.018 1.00 19.53 C ATOM 1079 CD2 PHE A 91 8.976 16.892 2.039 1.00 16.96 C ATOM 1080 CE1 PHE A 91 7.364 18.792 3.362 1.00 18.76 C ATOM 1081 CE2 PHE A 91 8.606 16.672 3.381 1.00 19.66 C ATOM 1082 CZ PHE A 91 7.793 17.657 4.055 1.00 16.95 C ATOM 1083 HA PHE A 91 10.489 19.068 -1.362 1.00 0.00 H ATOM 1084 HB2 PHE A 91 8.172 18.800 -0.589 1.00 0.00 H ATOM 1085 HB3 PHE A 91 9.099 17.282 -0.556 1.00 0.00 H ATOM 1086 HD2 PHE A 91 9.592 16.152 1.528 1.00 0.00 H ATOM 1087 HE2 PHE A 91 8.929 15.771 3.903 1.00 0.00 H ATOM 1088 HZ PHE A 91 7.515 17.516 5.100 1.00 0.00 H ATOM 1089 HE1 PHE A 91 6.728 19.522 3.862 1.00 0.00 H ATOM 1090 HD1 PHE A 91 7.415 19.896 1.491 1.00 0.00 H ATOM 1091 H PHE A 91 11.811 18.809 1.240 1.00 0.00 H ATOM 1092 N SER A 92 9.259 21.185 -0.458 1.00 16.39 N ATOM 1093 CA SER A 92 8.843 22.521 -0.022 1.00 15.82 C ATOM 1094 C SER A 92 7.396 22.435 0.394 1.00 15.54 C ATOM 1095 O SER A 92 6.520 21.962 -0.373 1.00 16.16 O ATOM 1096 CB SER A 92 9.003 23.534 -1.168 1.00 16.76 C ATOM 1097 OG SER A 92 8.354 24.744 -0.816 1.00 17.43 O ATOM 1098 HA SER A 92 9.463 22.857 0.809 1.00 0.00 H ATOM 1099 HB2 SER A 92 8.555 23.131 -2.076 1.00 0.00 H ATOM 1100 HB3 SER A 92 10.062 23.725 -1.341 1.00 0.00 H ATOM 1101 HG SER A 92 8.762 25.108 0.009 1.00 0.00 H ATOM 1102 H SER A 92 8.878 20.809 -1.350 1.00 0.00 H ATOM 1103 N VAL A 93 7.137 22.954 1.608 1.00 15.34 N ATOM 1104 CA VAL A 93 5.782 22.961 2.160 1.00 15.75 C ATOM 1105 C VAL A 93 4.879 23.809 1.265 1.00 14.95 C ATOM 1106 O VAL A 93 3.651 23.600 1.320 1.00 17.38 O ATOM 1107 CB VAL A 93 5.790 23.526 3.608 1.00 15.94 C ATOM 1108 CG1 VAL A 93 4.381 23.661 4.189 1.00 16.30 C ATOM 1109 CG2 VAL A 93 6.554 22.595 4.559 1.00 17.39 C ATOM 1110 HA VAL A 93 5.402 21.940 2.195 1.00 0.00 H ATOM 1111 HB VAL A 93 6.265 24.504 3.533 1.00 0.00 H ATOM 1112 HG11 VAL A 93 3.796 24.338 3.566 1.00 0.00 H ATOM 1113 HG12 VAL A 93 3.903 22.681 4.212 1.00 0.00 H ATOM 1114 HG13 VAL A 93 4.444 24.060 5.202 1.00 0.00 H ATOM 1115 HG21 VAL A 93 6.076 21.616 4.569 1.00 0.00 H ATOM 1116 HG22 VAL A 93 7.584 22.494 4.217 1.00 0.00 H ATOM 1117 HG23 VAL A 93 6.543 23.016 5.564 1.00 0.00 H ATOM 1118 H VAL A 93 7.916 23.359 2.166 1.00 0.00 H ATOM 1119 N LYS A 94 5.459 24.760 0.490 1.00 14.60 N ATOM 1120 CA LYS A 94 4.666 25.650 -0.387 1.00 13.53 C ATOM 1121 C LYS A 94 3.945 24.868 -1.513 1.00 13.84 C ATOM 1122 O LYS A 94 2.976 25.396 -2.100 1.00 15.06 O ATOM 1123 CB LYS A 94 5.575 26.692 -1.049 1.00 13.76 C ATOM 1124 CG LYS A 94 6.157 27.712 -0.092 1.00 19.11 C ATOM 1125 CD LYS A 94 7.193 28.489 -0.949 1.00 21.26 C ATOM 1126 CE LYS A 94 7.414 29.843 -0.455 1.00 29.57 C ATOM 1127 NZ LYS A 94 8.409 30.516 -1.362 1.00 26.09 N ATOM 1128 HA LYS A 94 3.921 26.129 0.249 1.00 0.00 H ATOM 1129 HB2 LYS A 94 6.400 26.168 -1.532 1.00 0.00 H ATOM 1130 HB3 LYS A 94 4.993 27.224 -1.802 1.00 0.00 H ATOM 1131 HG2 LYS A 94 5.381 28.382 0.279 1.00 0.00 H ATOM 1132 HG3 LYS A 94 6.643 27.219 0.750 1.00 0.00 H ATOM 1133 HD2 LYS A 94 8.140 27.949 -0.930 1.00 0.00 H ATOM 1134 HD3 LYS A 94 6.829 28.545 -1.975 1.00 0.00 H ATOM 1135 HE2 LYS A 94 7.806 29.806 0.561 1.00 0.00 H ATOM 1136 HE3 LYS A 94 6.475 30.397 -0.461 1.00 0.00 H ATOM 1137 HZ1 LYS A 94 9.301 29.981 -1.354 1.00 0.00 H ATOM 1138 HZ2 LYS A 94 8.030 30.545 -2.330 1.00 0.00 H ATOM 1139 HZ3 LYS A 94 8.581 31.485 -1.027 1.00 0.00 H ATOM 1140 H LYS A 94 6.493 24.867 0.513 1.00 0.00 H ATOM 1141 N GLU A 95 4.386 23.633 -1.785 1.00 14.47 N ATOM 1142 CA GLU A 95 3.779 22.861 -2.885 1.00 15.86 C ATOM 1143 C GLU A 95 2.586 22.070 -2.370 1.00 15.64 C ATOM 1144 O GLU A 95 2.689 20.867 -2.107 1.00 16.76 O ATOM 1145 CB GLU A 95 4.845 21.938 -3.489 1.00 17.87 C ATOM 1146 CG GLU A 95 5.925 22.827 -4.180 1.00 20.34 C ATOM 1147 CD GLU A 95 6.674 22.101 -5.281 1.00 31.30 C ATOM 1148 OE1 GLU A 95 7.392 21.129 -4.970 1.00 32.36 O ATOM 1149 OE2 GLU A 95 6.556 22.506 -6.472 1.00 39.98 O ATOM 1150 HA GLU A 95 3.416 23.534 -3.662 1.00 0.00 H ATOM 1151 HB2 GLU A 95 5.306 21.342 -2.702 1.00 0.00 H ATOM 1152 HB3 GLU A 95 4.387 21.276 -4.224 1.00 0.00 H ATOM 1153 HG2 GLU A 95 5.434 23.699 -4.611 1.00 0.00 H ATOM 1154 HG3 GLU A 95 6.643 23.151 -3.426 1.00 0.00 H ATOM 1155 H GLU A 95 5.156 23.219 -1.221 1.00 0.00 H ATOM 1156 N HIS A 96 1.458 22.763 -2.200 1.00 14.92 N ATOM 1157 CA HIS A 96 0.437 22.199 -1.369 1.00 14.48 C ATOM 1158 C HIS A 96 -0.128 20.908 -1.907 1.00 14.65 C ATOM 1159 O HIS A 96 -0.272 19.951 -1.141 1.00 14.75 O ATOM 1160 CB HIS A 96 -0.674 23.233 -1.112 1.00 14.47 C ATOM 1161 CG HIS A 96 -0.219 24.399 -0.299 1.00 15.56 C ATOM 1162 ND1 HIS A 96 -0.972 25.554 -0.182 1.00 17.08 N ATOM 1163 CD2 HIS A 96 0.912 24.608 0.422 1.00 16.60 C ATOM 1164 CE1 HIS A 96 -0.312 26.426 0.576 1.00 16.74 C ATOM 1165 NE2 HIS A 96 0.822 25.871 0.963 1.00 16.46 N ATOM 1166 HA HIS A 96 0.909 21.941 -0.421 1.00 0.00 H ATOM 1167 HB2 HIS A 96 -1.034 23.600 -2.073 1.00 0.00 H ATOM 1168 HB3 HIS A 96 -1.490 22.740 -0.584 1.00 0.00 H ATOM 1169 HD2 HIS A 96 1.737 23.907 0.549 1.00 0.00 H ATOM 1170 HE1 HIS A 96 -0.650 27.429 0.834 1.00 0.00 H ATOM 1171 H HIS A 96 1.324 23.687 -2.658 1.00 0.00 H ATOM 1172 N ARG A 97 -0.483 20.887 -3.183 1.00 14.71 N ATOM 1173 CA ARG A 97 -1.038 19.661 -3.780 1.00 13.51 C ATOM 1174 C ARG A 97 -0.033 18.508 -3.704 1.00 14.12 C ATOM 1175 O ARG A 97 -0.399 17.376 -3.337 1.00 14.13 O ATOM 1176 CB ARG A 97 -1.522 19.880 -5.207 1.00 13.83 C ATOM 1177 CG ARG A 97 -2.036 18.602 -5.859 1.00 12.06 C ATOM 1178 CD ARG A 97 -2.691 18.930 -7.133 1.00 11.41 C ATOM 1179 NE ARG A 97 -3.082 17.679 -7.781 1.00 13.73 N ATOM 1180 CZ ARG A 97 -3.783 17.644 -8.927 1.00 12.90 C ATOM 1181 NH1 ARG A 97 -4.117 18.786 -9.573 1.00 13.22 N ATOM 1182 NH2 ARG A 97 -4.111 16.472 -9.471 1.00 15.43 N ATOM 1183 HA ARG A 97 -1.913 19.387 -3.190 1.00 0.00 H ATOM 1184 HB2 ARG A 97 -2.329 20.613 -5.193 1.00 0.00 H ATOM 1185 HB3 ARG A 97 -0.693 20.265 -5.801 1.00 0.00 H ATOM 1186 HG2 ARG A 97 -1.201 17.927 -6.043 1.00 0.00 H ATOM 1187 HG3 ARG A 97 -2.753 18.119 -5.196 1.00 0.00 H ATOM 1188 HD2 ARG A 97 -2.000 19.477 -7.774 1.00 0.00 H ATOM 1189 HD3 ARG A 97 -3.574 19.542 -6.948 1.00 0.00 H ATOM 1190 HE ARG A 97 -2.806 16.780 -7.337 1.00 0.00 H ATOM 1191 HH12 ARG A 97 -4.660 18.743 -10.459 1.00 0.00 H ATOM 1192 HH11 ARG A 97 -3.831 19.707 -9.183 1.00 0.00 H ATOM 1193 HH22 ARG A 97 -4.653 16.444 -10.358 1.00 0.00 H ATOM 1194 HH21 ARG A 97 -3.824 15.586 -9.009 1.00 0.00 H ATOM 1195 H ARG A 97 -0.369 21.741 -3.766 1.00 0.00 H ATOM 1196 N LYS A 98 1.236 18.805 -3.967 1.00 14.21 N ATOM 1197 CA LYS A 98 2.253 17.741 -3.887 1.00 15.90 C ATOM 1198 C LYS A 98 2.327 17.107 -2.509 1.00 15.32 C ATOM 1199 O LYS A 98 2.390 15.894 -2.390 1.00 15.52 O ATOM 1200 CB LYS A 98 3.633 18.293 -4.275 1.00 16.73 C ATOM 1201 CG LYS A 98 4.722 17.241 -4.233 1.00 23.49 C ATOM 1202 CD LYS A 98 6.040 17.843 -4.723 1.00 31.81 C ATOM 1203 CE LYS A 98 7.256 17.184 -4.113 1.00 34.60 C ATOM 1204 NZ LYS A 98 8.357 17.167 -5.155 1.00 40.60 N ATOM 1205 HA LYS A 98 1.952 16.964 -4.590 1.00 0.00 H ATOM 1206 HB2 LYS A 98 3.575 18.694 -5.287 1.00 0.00 H ATOM 1207 HB3 LYS A 98 3.895 19.093 -3.583 1.00 0.00 H ATOM 1208 HG2 LYS A 98 4.844 16.886 -3.210 1.00 0.00 H ATOM 1209 HG3 LYS A 98 4.444 16.405 -4.875 1.00 0.00 H ATOM 1210 HD2 LYS A 98 6.091 17.731 -5.806 1.00 0.00 H ATOM 1211 HD3 LYS A 98 6.054 18.902 -4.467 1.00 0.00 H ATOM 1212 HE2 LYS A 98 7.013 16.164 -3.815 1.00 0.00 H ATOM 1213 HE3 LYS A 98 7.583 17.748 -3.239 1.00 0.00 H ATOM 1214 HZ1 LYS A 98 8.038 16.630 -5.986 1.00 0.00 H ATOM 1215 HZ2 LYS A 98 8.581 18.143 -5.436 1.00 0.00 H ATOM 1216 HZ3 LYS A 98 9.205 16.717 -4.755 1.00 0.00 H ATOM 1217 H LYS A 98 1.507 19.775 -4.226 1.00 0.00 H ATOM 1218 N ILE A 99 2.292 17.929 -1.445 1.00 14.37 N ATOM 1219 CA ILE A 99 2.388 17.367 -0.091 1.00 15.90 C ATOM 1220 C ILE A 99 1.153 16.575 0.239 1.00 13.96 C ATOM 1221 O ILE A 99 1.285 15.456 0.717 1.00 14.33 O ATOM 1222 CB ILE A 99 2.530 18.556 0.978 1.00 13.65 C ATOM 1223 CG1 ILE A 99 3.738 19.484 0.698 1.00 18.88 C ATOM 1224 CG2 ILE A 99 2.727 17.970 2.361 1.00 18.04 C ATOM 1225 CD1 ILE A 99 4.948 18.860 0.087 1.00 24.33 C ATOM 1226 HA ILE A 99 3.260 16.715 -0.051 1.00 0.00 H ATOM 1227 HB ILE A 99 1.615 19.144 0.904 1.00 0.00 H ATOM 1228 HG12 ILE A 99 3.399 20.271 0.024 1.00 0.00 H ATOM 1229 HG13 ILE A 99 4.040 19.926 1.648 1.00 0.00 H ATOM 1230 HD11 ILE A 99 5.326 18.080 0.748 1.00 0.00 H ATOM 1231 HD12 ILE A 99 4.684 18.425 -0.877 1.00 0.00 H ATOM 1232 HD13 ILE A 99 5.716 19.621 -0.054 1.00 0.00 H ATOM 1233 HG21 ILE A 99 1.868 17.350 2.617 1.00 0.00 H ATOM 1234 HG22 ILE A 99 3.631 17.361 2.371 1.00 0.00 H ATOM 1235 HG23 ILE A 99 2.823 18.778 3.086 1.00 0.00 H ATOM 1236 H ILE A 99 2.198 18.956 -1.580 1.00 0.00 H ATOM 1237 N TYR A 100 -0.048 17.099 -0.092 1.00 13.09 N ATOM 1238 CA TYR A 100 -1.264 16.330 0.213 1.00 13.57 C ATOM 1239 C TYR A 100 -1.262 15.002 -0.553 1.00 12.93 C ATOM 1240 O TYR A 100 -1.662 13.970 0.013 1.00 14.49 O ATOM 1241 CB TYR A 100 -2.551 17.091 -0.068 1.00 13.21 C ATOM 1242 CG TYR A 100 -2.988 17.875 1.132 1.00 12.93 C ATOM 1243 CD1 TYR A 100 -3.665 17.267 2.183 1.00 15.07 C ATOM 1244 CD2 TYR A 100 -2.682 19.228 1.228 1.00 14.82 C ATOM 1245 CE1 TYR A 100 -4.061 18.016 3.335 1.00 16.31 C ATOM 1246 CE2 TYR A 100 -3.069 19.991 2.377 1.00 14.54 C ATOM 1247 CZ TYR A 100 -3.725 19.360 3.408 1.00 17.09 C ATOM 1248 OH TYR A 100 -4.112 20.105 4.516 1.00 18.45 O ATOM 1249 HA TYR A 100 -1.242 16.141 1.286 1.00 0.00 H ATOM 1250 HB3 TYR A 100 -3.334 16.381 -0.334 1.00 0.00 H ATOM 1251 HB2 TYR A 100 -2.386 17.776 -0.900 1.00 0.00 H ATOM 1252 HD2 TYR A 100 -2.140 19.715 0.417 1.00 0.00 H ATOM 1253 HE2 TYR A 100 -2.847 21.057 2.433 1.00 0.00 H ATOM 1254 HE1 TYR A 100 -4.617 17.539 4.142 1.00 0.00 H ATOM 1255 HD1 TYR A 100 -3.897 16.203 2.128 1.00 0.00 H ATOM 1256 HH TYR A 100 -4.569 19.514 5.166 1.00 0.00 H ATOM 1257 H TYR A 100 -0.111 18.029 -0.554 1.00 0.00 H ATOM 1258 N THR A 101 -0.701 15.023 -1.748 1.00 13.92 N ATOM 1259 CA THR A 101 -0.648 13.811 -2.600 1.00 13.84 C ATOM 1260 C THR A 101 0.227 12.779 -1.879 1.00 13.86 C ATOM 1261 O THR A 101 -0.201 11.583 -1.780 1.00 14.51 O ATOM 1262 CB THR A 101 -0.144 14.126 -4.029 1.00 14.07 C ATOM 1263 OG1 THR A 101 -1.110 15.028 -4.615 1.00 14.01 O ATOM 1264 CG2 THR A 101 -0.091 12.834 -4.905 1.00 14.55 C ATOM 1265 HA THR A 101 -1.650 13.406 -2.742 1.00 0.00 H ATOM 1266 HB THR A 101 0.859 14.551 -3.984 1.00 0.00 H ATOM 1267 HG1 THR A 101 -1.164 15.852 -4.069 1.00 0.00 H ATOM 1268 HG23 THR A 101 0.633 12.138 -4.481 1.00 0.00 H ATOM 1269 HG21 THR A 101 -1.076 12.369 -4.924 1.00 0.00 H ATOM 1270 HG22 THR A 101 0.208 13.097 -5.920 1.00 0.00 H ATOM 1271 H THR A 101 -0.287 15.910 -2.100 1.00 0.00 H ATOM 1272 N MET A 102 1.389 13.206 -1.359 1.00 13.23 N ATOM 1273 CA MET A 102 2.260 12.264 -0.640 1.00 13.35 C ATOM 1274 C MET A 102 1.597 11.746 0.644 1.00 13.87 C ATOM 1275 O MET A 102 1.774 10.577 1.032 1.00 14.69 O ATOM 1276 CB MET A 102 3.608 12.915 -0.367 1.00 14.18 C ATOM 1277 CG MET A 102 4.330 13.159 -1.676 1.00 15.85 C ATOM 1278 SD MET A 102 6.041 13.713 -1.468 1.00 18.76 S ATOM 1279 CE MET A 102 5.767 15.301 -0.740 1.00 19.67 C ATOM 1280 HA MET A 102 2.425 11.390 -1.270 1.00 0.00 H ATOM 1281 HB2 MET A 102 3.455 13.865 0.146 1.00 0.00 H ATOM 1282 HB3 MET A 102 4.208 12.257 0.261 1.00 0.00 H ATOM 1283 HG2 MET A 102 3.786 13.922 -2.233 1.00 0.00 H ATOM 1284 HG3 MET A 102 4.335 12.230 -2.245 1.00 0.00 H ATOM 1285 HE1 MET A 102 5.183 15.917 -1.424 1.00 0.00 H ATOM 1286 HE2 MET A 102 5.224 15.181 0.197 1.00 0.00 H ATOM 1287 HE3 MET A 102 6.726 15.781 -0.546 1.00 0.00 H ATOM 1288 H MET A 102 1.673 14.201 -1.464 1.00 0.00 H ATOM 1289 N ILE A 103 0.881 12.647 1.325 1.00 12.93 N ATOM 1290 CA ILE A 103 0.204 12.246 2.565 1.00 13.98 C ATOM 1291 C ILE A 103 -0.861 11.197 2.241 1.00 13.82 C ATOM 1292 O ILE A 103 -0.912 10.135 2.892 1.00 14.99 O ATOM 1293 CB ILE A 103 -0.387 13.429 3.293 1.00 13.78 C ATOM 1294 CG1 ILE A 103 0.754 14.292 3.837 1.00 15.17 C ATOM 1295 CG2 ILE A 103 -1.306 12.950 4.490 1.00 16.44 C ATOM 1296 CD1 ILE A 103 0.262 15.666 4.405 1.00 17.24 C ATOM 1297 HA ILE A 103 0.941 11.810 3.240 1.00 0.00 H ATOM 1298 HB ILE A 103 -1.000 14.005 2.600 1.00 0.00 H ATOM 1299 HG12 ILE A 103 1.254 13.744 4.636 1.00 0.00 H ATOM 1300 HG13 ILE A 103 1.462 14.482 3.030 1.00 0.00 H ATOM 1301 HD11 ILE A 103 -0.232 16.229 3.613 1.00 0.00 H ATOM 1302 HD12 ILE A 103 -0.440 15.490 5.220 1.00 0.00 H ATOM 1303 HD13 ILE A 103 1.117 16.232 4.775 1.00 0.00 H ATOM 1304 HG21 ILE A 103 -2.117 12.335 4.100 1.00 0.00 H ATOM 1305 HG22 ILE A 103 -0.711 12.366 5.192 1.00 0.00 H ATOM 1306 HG23 ILE A 103 -1.720 13.820 4.999 1.00 0.00 H ATOM 1307 H ILE A 103 0.804 13.625 0.979 1.00 0.00 H ATOM 1308 N TYR A 104 -1.724 11.473 1.265 1.00 14.67 N ATOM 1309 CA TYR A 104 -2.806 10.525 0.977 1.00 14.82 C ATOM 1310 C TYR A 104 -2.308 9.161 0.456 1.00 15.06 C ATOM 1311 O TYR A 104 -2.955 8.137 0.684 1.00 16.43 O ATOM 1312 CB TYR A 104 -3.764 11.129 -0.032 1.00 13.75 C ATOM 1313 CG TYR A 104 -4.738 12.112 0.562 1.00 15.54 C ATOM 1314 CD1 TYR A 104 -4.727 13.456 0.182 1.00 14.36 C ATOM 1315 CD2 TYR A 104 -5.741 11.667 1.430 1.00 16.53 C ATOM 1316 CE1 TYR A 104 -5.667 14.351 0.697 1.00 15.90 C ATOM 1317 CE2 TYR A 104 -6.693 12.559 1.959 1.00 19.56 C ATOM 1318 CZ TYR A 104 -6.644 13.900 1.571 1.00 16.91 C ATOM 1319 OH TYR A 104 -7.577 14.791 2.081 1.00 17.38 O ATOM 1320 HA TYR A 104 -3.310 10.337 1.925 1.00 0.00 H ATOM 1321 HB3 TYR A 104 -4.331 10.321 -0.494 1.00 0.00 H ATOM 1322 HB2 TYR A 104 -3.180 11.643 -0.795 1.00 0.00 H ATOM 1323 HD2 TYR A 104 -5.786 10.612 1.701 1.00 0.00 H ATOM 1324 HE2 TYR A 104 -7.453 12.210 2.658 1.00 0.00 H ATOM 1325 HE1 TYR A 104 -5.633 15.403 0.412 1.00 0.00 H ATOM 1326 HD1 TYR A 104 -3.976 13.810 -0.524 1.00 0.00 H ATOM 1327 HH TYR A 104 -8.487 14.495 1.827 1.00 0.00 H ATOM 1328 H TYR A 104 -1.632 12.350 0.714 1.00 0.00 H ATOM 1329 N ARG A 105 -1.143 9.147 -0.170 1.00 15.14 N ATOM 1330 CA ARG A 105 -0.557 7.869 -0.609 1.00 15.18 C ATOM 1331 C ARG A 105 -0.227 6.975 0.598 1.00 16.26 C ATOM 1332 O ARG A 105 -0.128 5.734 0.453 1.00 16.75 O ATOM 1333 CB ARG A 105 0.719 8.176 -1.416 1.00 16.80 C ATOM 1334 CG ARG A 105 1.375 6.937 -2.022 1.00 19.14 C ATOM 1335 CD ARG A 105 0.443 6.186 -2.961 1.00 28.09 C ATOM 1336 NE ARG A 105 1.133 5.005 -3.492 1.00 33.48 N ATOM 1337 CZ ARG A 105 0.707 3.744 -3.354 1.00 39.76 C ATOM 1338 NH1 ARG A 105 -0.454 3.484 -2.751 1.00 42.70 N ATOM 1339 NH2 ARG A 105 1.420 2.737 -3.865 1.00 41.77 N ATOM 1340 HA ARG A 105 -1.273 7.330 -1.230 1.00 0.00 H ATOM 1341 HB2 ARG A 105 0.459 8.859 -2.225 1.00 0.00 H ATOM 1342 HB3 ARG A 105 1.438 8.657 -0.753 1.00 0.00 H ATOM 1343 HG2 ARG A 105 2.259 7.246 -2.580 1.00 0.00 H ATOM 1344 HG3 ARG A 105 1.672 6.268 -1.215 1.00 0.00 H ATOM 1345 HD2 ARG A 105 0.153 6.839 -3.784 1.00 0.00 H ATOM 1346 HD3 ARG A 105 -0.448 5.873 -2.416 1.00 0.00 H ATOM 1347 HE ARG A 105 2.019 5.159 -4.014 1.00 0.00 H ATOM 1348 HH12 ARG A 105 -0.778 2.501 -2.648 1.00 0.00 H ATOM 1349 HH11 ARG A 105 -1.036 4.264 -2.384 1.00 0.00 H ATOM 1350 HH22 ARG A 105 1.088 1.757 -3.757 1.00 0.00 H ATOM 1351 HH21 ARG A 105 2.307 2.932 -4.371 1.00 0.00 H ATOM 1352 H ARG A 105 -0.640 10.039 -0.352 1.00 0.00 H ATOM 1353 N ASN A 106 -0.081 7.605 1.767 1.00 15.69 N ATOM 1354 CA ASN A 106 0.255 6.897 2.998 1.00 16.01 C ATOM 1355 C ASN A 106 -0.962 6.746 3.918 1.00 15.60 C ATOM 1356 O ASN A 106 -0.812 6.470 5.115 1.00 15.86 O ATOM 1357 CB ASN A 106 1.381 7.648 3.688 1.00 15.31 C ATOM 1358 CG ASN A 106 2.685 7.398 2.988 1.00 18.54 C ATOM 1359 OD1 ASN A 106 3.279 6.332 3.182 1.00 19.48 O ATOM 1360 ND2 ASN A 106 3.107 8.333 2.100 1.00 17.83 N ATOM 1361 HA ASN A 106 0.580 5.885 2.756 1.00 0.00 H ATOM 1362 HB2 ASN A 106 1.163 8.716 3.671 1.00 0.00 H ATOM 1363 HB3 ASN A 106 1.458 7.310 4.721 1.00 0.00 H ATOM 1364 HD22 ASN A 106 2.568 9.214 1.977 1.00 0.00 H ATOM 1365 HD21 ASN A 106 3.970 8.169 1.543 1.00 0.00 H ATOM 1366 H ASN A 106 -0.211 8.636 1.801 1.00 0.00 H ATOM 1367 N LEU A 107 -2.171 6.912 3.348 1.00 14.72 N ATOM 1368 CA LEU A 107 -3.426 6.767 4.092 1.00 15.60 C ATOM 1369 C LEU A 107 -4.353 5.847 3.362 1.00 16.68 C ATOM 1370 O LEU A 107 -4.345 5.813 2.110 1.00 17.75 O ATOM 1371 CB LEU A 107 -4.164 8.123 4.206 1.00 15.74 C ATOM 1372 CG LEU A 107 -3.445 9.126 5.101 1.00 15.95 C ATOM 1373 CD1 LEU A 107 -4.197 10.437 4.969 1.00 17.04 C ATOM 1374 CD2 LEU A 107 -3.329 8.688 6.598 1.00 16.58 C ATOM 1375 HA LEU A 107 -3.169 6.382 5.079 1.00 0.00 H ATOM 1376 HB2 LEU A 107 -4.256 8.552 3.208 1.00 0.00 H ATOM 1377 HB3 LEU A 107 -5.158 7.943 4.616 1.00 0.00 H ATOM 1378 HG LEU A 107 -2.409 9.212 4.773 1.00 0.00 H ATOM 1379 HD21 LEU A 107 -4.327 8.549 7.013 1.00 0.00 H ATOM 1380 HD22 LEU A 107 -2.775 7.751 6.659 1.00 0.00 H ATOM 1381 HD23 LEU A 107 -2.804 9.460 7.161 1.00 0.00 H ATOM 1382 HD11 LEU A 107 -4.180 10.761 3.928 1.00 0.00 H ATOM 1383 HD12 LEU A 107 -5.229 10.296 5.291 1.00 0.00 H ATOM 1384 HD13 LEU A 107 -3.720 11.192 5.593 1.00 0.00 H ATOM 1385 H LEU A 107 -2.216 7.153 2.337 1.00 0.00 H ATOM 1386 N VAL A 108 -5.154 5.109 4.143 1.00 16.17 N ATOM 1387 CA VAL A 108 -6.373 4.504 3.639 1.00 16.33 C ATOM 1388 C VAL A 108 -7.539 5.365 4.072 1.00 17.36 C ATOM 1389 O VAL A 108 -7.850 5.491 5.262 1.00 17.11 O ATOM 1390 CB VAL A 108 -6.539 3.033 4.153 1.00 17.21 C ATOM 1391 CG1 VAL A 108 -7.912 2.452 3.732 1.00 18.02 C ATOM 1392 CG2 VAL A 108 -5.380 2.191 3.632 1.00 16.72 C ATOM 1393 HA VAL A 108 -6.331 4.450 2.551 1.00 0.00 H ATOM 1394 HB VAL A 108 -6.516 3.020 5.243 1.00 0.00 H ATOM 1395 HG11 VAL A 108 -8.709 3.064 4.155 1.00 0.00 H ATOM 1396 HG12 VAL A 108 -7.988 2.455 2.645 1.00 0.00 H ATOM 1397 HG13 VAL A 108 -8.001 1.430 4.101 1.00 0.00 H ATOM 1398 HG21 VAL A 108 -5.385 2.203 2.542 1.00 0.00 H ATOM 1399 HG22 VAL A 108 -4.440 2.604 3.997 1.00 0.00 H ATOM 1400 HG23 VAL A 108 -5.489 1.166 3.986 1.00 0.00 H ATOM 1401 H VAL A 108 -4.894 4.966 5.140 1.00 0.00 H ATOM 1402 N VAL A 109 -8.182 5.997 3.089 1.00 19.14 N ATOM 1403 CA VAL A 109 -9.327 6.886 3.333 1.00 21.46 C ATOM 1404 C VAL A 109 -10.517 6.262 2.596 1.00 24.23 C ATOM 1405 O VAL A 109 -10.451 5.644 1.515 1.00 26.20 O ATOM 1406 CB VAL A 109 -9.090 8.320 2.796 1.00 21.50 C ATOM 1407 CG1 VAL A 109 -10.211 9.287 3.246 1.00 23.39 C ATOM 1408 CG2 VAL A 109 -7.755 8.878 3.251 1.00 21.05 C ATOM 1409 HA VAL A 109 -9.495 6.979 4.406 1.00 0.00 H ATOM 1410 OXT VAL A 109 -11.578 6.356 3.149 1.00 27.19 O ATOM 1411 HB VAL A 109 -9.093 8.242 1.709 1.00 0.00 H ATOM 1412 HG11 VAL A 109 -11.170 8.931 2.869 1.00 0.00 H ATOM 1413 HG12 VAL A 109 -10.240 9.326 4.335 1.00 0.00 H ATOM 1414 HG13 VAL A 109 -10.011 10.283 2.850 1.00 0.00 H ATOM 1415 HG21 VAL A 109 -7.729 8.911 4.340 1.00 0.00 H ATOM 1416 HG22 VAL A 109 -6.952 8.238 2.886 1.00 0.00 H ATOM 1417 HG23 VAL A 109 -7.629 9.885 2.853 1.00 0.00 H ATOM 1418 H VAL A 109 -7.860 5.855 2.110 1.00 0.00 H TER 1419 VAL A 109 HETATM 1420 O HOH 1 6.755 4.623 16.294 1.00 19.60 O HETATM 1421 O HOH 2 1.595 20.651 13.344 1.00 17.72 O HETATM 1422 O HOH 3 1.887 21.401 -5.462 1.00 17.92 O HETATM 1423 O HOH 4 20.320 25.921 3.330 1.00 17.07 O HETATM 1424 O HOH 5 18.053 22.160 8.684 1.00 19.61 O HETATM 1425 O HOH 6 18.442 27.930 2.782 1.00 15.57 O HETATM 1426 O HOH 7 -2.096 15.086 -7.118 1.00 16.02 O HETATM 1427 O HOH 8 17.441 16.915 12.443 1.00 18.49 O HETATM 1428 O HOH 9 2.787 4.656 5.229 1.00 17.44 O HETATM 1429 O HOH 10 -10.178 16.426 9.914 1.00 23.68 O HETATM 1430 O HOH 11 2.633 26.863 2.864 1.00 16.56 O HETATM 1431 O HOH 12 9.574 11.947 18.999 1.00 28.00 O HETATM 1432 O HOH 13 17.842 15.862 2.398 1.00 18.52 O HETATM 1433 O HOH 14 2.190 28.115 -1.384 1.00 20.15 O HETATM 1434 O HOH 15 -0.574 23.169 -5.058 1.00 23.55 O HETATM 1435 O HOH 16 14.736 33.410 3.470 1.00 39.08 O HETATM 1436 O HOH 17 -4.341 4.134 0.030 1.00 27.02 O HETATM 1437 O HOH 18 -9.613 16.461 14.606 1.00 23.45 O HETATM 1438 O HOH 19 9.881 14.309 15.914 1.00 22.24 O HETATM 1439 O HOH 20 3.658 0.503 11.492 1.00 20.87 O HETATM 1440 O HOH 21 19.380 24.806 7.916 1.00 30.72 O HETATM 1441 O HOH 22 11.872 22.185 17.523 1.00 29.01 O HETATM 1442 O HOH 23 10.529 16.837 -3.736 1.00 35.60 O HETATM 1443 O HOH 24 14.038 8.209 11.007 1.00 19.18 O HETATM 1444 O HOH 25 14.081 17.405 -4.016 1.00 33.03 O HETATM 1445 O HOH 26 -10.133 4.374 6.217 1.00 32.36 O HETATM 1446 O HOH 27 11.359 2.858 6.666 1.00 36.49 O HETATM 1447 O HOH 28 5.031 6.241 -0.951 1.00 38.53 O HETATM 1448 O HOH 29 -10.825 13.547 8.713 1.00 28.11 O HETATM 1449 O HOH 30 -6.039 18.804 5.965 1.00 30.81 O HETATM 1450 O HOH 31 12.066 9.882 15.042 1.00 29.08 O HETATM 1451 O HOH 32 -3.004 5.112 -2.334 1.00 22.25 O HETATM 1452 O HOH 33 12.103 18.510 -5.263 1.00 45.11 O HETATM 1453 O HOH 34 14.625 8.275 2.557 1.00 37.58 O HETATM 1454 O HOH 35 -9.860 18.065 8.062 1.00 33.57 O HETATM 1455 O HOH 36 0.407 9.146 -4.975 1.00 26.73 O HETATM 1456 O HOH 37 -3.858 21.721 -8.853 1.00 20.35 O HETATM 1457 O HOH 38 3.977 12.074 -5.321 1.00 42.77 O HETATM 1458 O HOH 39 3.157 9.904 -3.688 1.00 35.93 O HETATM 1459 O HOH 40 16.734 14.326 6.699 1.00 22.47 O HETATM 1460 O HOH 41 8.183 20.274 -2.929 1.00 29.75 O HETATM 1461 O HOH 42 -12.122 11.465 9.948 1.00 34.29 O HETATM 1462 O HOH 43 -9.568 8.021 16.484 1.00 32.90 O HETATM 1463 O HOH 44 -6.167 -0.285 17.416 1.00 26.90 O HETATM 1464 O HOH 45 10.585 27.700 13.367 1.00 23.77 O HETATM 1465 O HOH 46 2.575 21.862 15.753 1.00 23.56 O HETATM 1466 O HOH 47 0.165 25.435 -3.921 1.00 28.83 O HETATM 1467 O HOH 48 9.859 11.365 16.185 1.00 22.31 O HETATM 1468 O HOH 49 -11.379 0.560 14.600 1.00 39.58 O HETATM 1469 O HOH 50 -0.789 1.245 26.058 1.00 35.93 O HETATM 1470 O HOH 51 0.046 1.321 19.626 1.00 34.22 O HETATM 1471 O HOH 52 2.586 8.622 24.256 1.00 28.41 O HETATM 1472 O HOH 53 14.690 10.170 0.992 1.00 27.82 O HETATM 1473 O HOH 54 17.676 14.114 12.633 1.00 31.60 O HETATM 1474 O HOH 55 16.017 33.386 6.490 1.00 46.60 O HETATM 1475 O HOH 56 4.576 4.807 1.155 1.00 35.21 O HETATM 1476 O HOH 57 9.116 -0.340 14.510 1.00 39.47 O HETATM 1477 O HOH 58 18.309 11.492 -0.470 1.00 24.54 O HETATM 1478 O HOH 59 15.906 22.940 11.835 1.00 26.28 O HETATM 1479 O HOH 60 4.309 9.134 -1.170 1.00 33.34 O HETATM 1480 O HOH 61 3.458 5.482 20.718 1.00 39.21 O HETATM 1481 O HOH 62 7.032 10.634 -4.405 1.00 39.28 O HETATM 1482 O HOH 63 -9.486 10.708 16.125 1.00 35.76 O HETATM 1483 O HOH 64 6.908 4.996 19.088 1.00 33.34 O HETATM 1484 O HOH 65 8.041 25.799 -3.398 1.00 25.37 O HETATM 1485 O HOH 66 18.255 21.885 12.194 1.00 37.18 O HETATM 1486 O HOH 67 16.721 12.359 10.449 1.00 25.44 O HETATM 1487 O HOH 68 13.086 2.269 14.298 1.00 41.72 O HETATM 1488 O HOH 69 16.264 9.233 13.356 1.00 36.04 O HETATM 1489 O HOH 70 10.934 1.553 16.408 1.00 45.22 O HETATM 1490 O HOH 71 10.261 7.455 -4.712 1.00 37.95 O HETATM 1491 O HOH 72 13.631 29.429 13.816 1.00 33.96 O HETATM 1492 O HOH 73 11.364 5.708 -0.516 1.00 34.25 O HETATM 1493 O HOH 74 9.403 4.557 15.970 1.00 34.67 O HETATM 1494 O HOH 75 9.485 8.461 19.859 1.00 33.24 O HETATM 1495 O HOH 76 -4.212 2.219 10.651 1.00 19.56 O HETATM 1496 O HOH 77 -5.846 -1.336 13.817 1.00 20.59 O HETATM 1497 O HOH 78 -0.276 29.004 -1.922 1.00 33.28 O HETATM 1498 O HOH 79 -9.998 13.912 3.196 1.00 33.63 O HETATM 1499 O HOH 80 10.234 6.109 18.092 1.00 40.43 O HETATM 1500 O HOH 81 -8.652 3.425 0.114 1.00 43.70 O HETATM 1501 O HOH 82 -6.460 2.584 -0.600 1.00 37.25 O HETATM 1502 O HOH 83 -14.757 11.783 10.056 1.00 37.23 O HETATM 1503 O HOH 84 15.502 5.741 7.168 1.00 38.64 O HETATM 1504 O HOH 85 3.530 14.479 -4.642 1.00 33.44 O HETATM 1505 O HOH 86 2.658 14.967 -7.028 1.00 34.71 O HETATM 1506 O HOH 87 -13.590 14.756 10.627 1.00 42.10 O HETATM 1507 O HOH 88 0.479 1.188 -0.811 1.00 52.32 O HETATM 1508 O HOH 89 21.542 28.245 9.501 1.00 46.65 O HETATM 1509 O HOH 90 18.787 23.062 15.336 1.00 49.73 O HETATM 1510 O HOH 91 10.397 2.858 1.935 1.00 43.78 O HETATM 1511 O HOH 92 8.433 19.314 -6.789 1.00 48.73 O HETATM 1512 O HOH 93 -3.711 20.048 11.869 1.00 20.04 O HETATM 1513 O HOH 94 11.846 31.007 6.354 1.00 19.48 O HETATM 1514 O HOH 95 8.038 26.629 13.328 1.00 18.38 O HETATM 1515 O HOH 96 -0.636 21.705 12.187 1.00 25.20 O HETATM 1516 O HOH 97 -2.794 29.065 2.428 1.00 19.53 O HETATM 1517 O HOH 98 -2.286 41.638 1.558 1.00 15.88 O HETATM 1518 O HOH 99 14.199 32.051 8.581 1.00 39.19 O HETATM 1519 O HOH 100 3.846 34.942 9.391 1.00 25.42 O HETATM 1520 O HOH 101 1.743 40.388 3.556 1.00 20.86 O HETATM 1521 O HOH 102 -2.850 31.600 9.032 1.00 28.02 O HETATM 1522 O HOH 103 3.672 31.454 1.157 1.00 25.17 O HETATM 1523 O HOH 104 7.698 32.844 0.926 1.00 45.35 O HETATM 1524 O HOH 105 -6.008 20.159 8.694 1.00 33.21 O HETATM 1525 O HOH 106 -8.591 27.292 0.612 1.00 47.16 O HETATM 1526 O HOH 107 4.172 39.351 7.692 1.00 24.90 O HETATM 1527 O HOH 108 -4.263 27.258 12.838 1.00 34.93 O HETATM 1528 O HOH 109 10.775 31.901 4.232 1.00 41.61 O HETATM 1529 O HOH 110 -2.272 34.058 14.306 1.00 34.91 O HETATM 1530 O HOH 111 5.473 33.354 11.477 1.00 30.77 O HETATM 1531 N CYS A 112 0.363 34.350 12.033 1.00 0.24 N HETATM 1532 CA CYS A 112 0.794 33.615 10.790 1.00 0.07 C HETATM 1533 C CYS A 112 0.183 34.226 9.539 1.00 0.23 C HETATM 1534 O CYS A 112 -1.011 34.137 9.309 1.00 -0.39 O HETATM 1535 N CYS A 112 1.054 34.839 8.742 1.00 -0.26 N HETATM 1536 CA CYS A 112 0.724 35.526 7.510 1.00 0.15 C HETATM 1537 C CYS A 112 1.059 34.623 6.328 1.00 0.21 C HETATM 1538 O CYS A 112 2.211 34.482 5.965 1.00 -0.39 O HETATM 1539 N CYS A 112 0.045 34.061 5.697 1.00 -0.26 N HETATM 1540 CA CYS A 112 0.336 33.122 4.600 1.00 0.14 C HETATM 1541 C CYS A 112 0.949 33.789 3.355 1.00 0.20 C HETATM 1542 O CYS A 112 1.463 33.084 2.473 1.00 -0.39 O HETATM 1543 N CYS A 112 0.912 35.131 3.279 1.00 -0.26 N HETATM 1544 CA CYS A 112 1.668 35.840 2.241 1.00 0.13 C HETATM 1545 C CYS A 112 3.180 35.883 2.527 1.00 0.20 C HETATM 1546 O CYS A 112 4.001 36.142 1.618 1.00 -0.39 O HETATM 1547 N CYS A 112 3.564 35.658 3.782 1.00 -0.26 N HETATM 1548 CA CYS A 112 4.966 35.702 4.161 1.00 0.13 C HETATM 1549 C CYS A 112 5.184 34.907 5.444 1.00 0.21 C HETATM 1550 O CYS A 112 5.438 35.491 6.497 1.00 -0.39 O HETATM 1551 N CYS A 112 5.087 33.577 5.340 1.00 -0.25 N HETATM 1552 CA CYS A 112 5.439 32.799 6.494 1.00 0.13 C HETATM 1553 C CYS A 112 6.938 32.966 6.668 1.00 0.20 C HETATM 1554 O CYS A 112 7.683 33.096 5.682 1.00 -0.39 O HETATM 1555 N CYS A 112 7.367 33.021 7.912 1.00 -0.26 N HETATM 1556 CA CYS A 112 8.777 33.066 8.217 1.00 0.13 C HETATM 1557 C CYS A 112 9.142 31.750 8.887 1.00 0.20 C HETATM 1558 O CYS A 112 10.297 31.328 8.834 1.00 -0.39 O HETATM 1559 N CYS A 112 8.157 31.104 9.510 1.00 -0.26 N HETATM 1560 CA CYS A 112 8.466 29.872 10.282 1.00 0.16 C HETATM 1561 C CYS A 112 7.900 28.615 9.647 1.00 0.21 C HETATM 1562 O CYS A 112 6.834 28.649 8.983 1.00 -0.39 O HETATM 1563 N CYS A 112 8.554 27.489 9.906 1.00 -0.26 N HETATM 1564 CA CYS A 112 8.079 26.220 9.371 1.00 0.14 C HETATM 1565 C CYS A 112 6.599 25.979 9.785 1.00 0.21 C HETATM 1566 O CYS A 112 5.774 25.625 8.947 1.00 -0.39 O HETATM 1567 N CYS A 112 6.252 26.179 11.065 1.00 -0.26 N HETATM 1568 CA CYS A 112 4.851 25.795 11.461 1.00 0.13 C HETATM 1569 C CYS A 112 3.812 26.743 10.841 1.00 0.20 C HETATM 1570 O CYS A 112 2.678 26.319 10.602 1.00 -0.39 O HETATM 1571 N CYS A 112 4.213 27.976 10.529 1.00 -0.26 N HETATM 1572 CA CYS A 112 3.297 28.866 9.823 1.00 0.14 C HETATM 1573 C CYS A 112 3.139 28.427 8.351 1.00 0.20 C HETATM 1574 O CYS A 112 2.023 28.349 7.832 1.00 -0.39 O HETATM 1575 N CYS A 112 4.238 28.060 7.686 1.00 -0.26 N HETATM 1576 CA CYS A 112 4.083 27.382 6.394 1.00 0.14 C HETATM 1577 C CYS A 112 3.152 26.157 6.490 1.00 0.21 C HETATM 1578 O CYS A 112 2.287 25.955 5.615 1.00 -0.39 O HETATM 1579 N CYS A 112 3.306 25.367 7.540 1.00 -0.26 N HETATM 1580 CA CYS A 112 2.568 24.138 7.649 1.00 0.14 C HETATM 1581 C CYS A 112 1.068 24.446 7.901 1.00 0.21 C HETATM 1582 O CYS A 112 0.189 23.744 7.444 1.00 -0.39 O HETATM 1583 N CYS A 112 0.802 25.506 8.662 1.00 -0.26 N HETATM 1584 CA CYS A 112 -0.591 25.933 8.881 1.00 0.13 C HETATM 1585 C CYS A 112 -1.214 26.408 7.566 1.00 0.20 C HETATM 1586 O CYS A 112 -2.356 26.111 7.264 1.00 -0.39 O HETATM 1587 N CYS A 112 -0.437 27.186 6.819 1.00 -0.26 N HETATM 1588 CA CYS A 112 -0.897 27.733 5.561 1.00 0.14 C HETATM 1589 C CYS A 112 -1.212 26.651 4.536 1.00 0.20 C HETATM 1590 O CYS A 112 -2.158 26.779 3.755 1.00 -0.39 O HETATM 1591 N CYS A 112 -0.459 25.553 4.592 1.00 -0.26 N HETATM 1592 CA CYS A 112 -0.709 24.361 3.748 1.00 0.13 C HETATM 1593 C CYS A 112 -2.121 23.825 3.941 1.00 0.20 C HETATM 1594 O CYS A 112 -2.733 23.356 3.016 1.00 -0.39 O HETATM 1595 N CYS A 112 -2.652 23.972 5.149 1.00 -0.26 N HETATM 1596 CA CYS A 112 -3.928 23.376 5.535 1.00 0.13 C HETATM 1597 C CYS A 112 -5.139 24.257 5.389 1.00 0.20 C HETATM 1598 O CYS A 112 -6.275 23.795 5.483 1.00 -0.39 O HETATM 1599 N CYS A 112 -4.932 25.615 4.766 1.00 -0.26 N HETATM 1600 CA CYS A 112 -6.105 26.451 4.560 1.00 0.14 C HETATM 1601 CB CYS A 112 -5.505 27.846 4.552 1.00 0.01 C HETATM 1602 CG CYS A 112 -5.123 28.312 5.945 1.00 -0.00 C HETATM 1603 ND1 CYS A 112 -4.274 29.344 6.217 1.00 -0.33 N HETATM 1604 CE1 CYS A 112 -4.161 29.516 7.555 1.00 0.09 C HETATM 1605 NE2 CYS A 112 -4.967 28.606 8.133 1.00 -0.28 N HETATM 1606 CD2 CYS A 112 -5.568 27.852 7.181 1.00 0.03 C HETATM 1607 H138 CYS A 112 -6.270 27.037 7.351 1.00 0.07 H HETATM 1608 H140 CYS A 112 -5.106 28.499 9.148 1.00 0.24 H HETATM 1609 H139 CYS A 112 -3.538 30.249 8.065 1.00 0.12 H HETATM 1610 H136 CYS A 112 -6.242 28.547 4.134 1.00 0.04 H HETATM 1611 H137 CYS A 112 -4.604 27.841 3.921 1.00 0.04 H HETATM 1612 C CYS A 112 -6.817 26.078 3.271 1.00 0.20 C HETATM 1613 O CYS A 112 -6.260 25.487 2.339 1.00 -0.39 O HETATM 1614 NXT CYS A 112 -8.008 26.388 3.164 1.00 -0.30 N HETATM 1615 H141 CYS A 112 -8.511 26.160 2.330 1.00 0.18 H HETATM 1616 H142 CYS A 112 -8.469 26.867 3.911 1.00 0.18 H HETATM 1617 H135 CYS A 112 -6.814 26.346 5.395 1.00 0.08 H HETATM 1618 H134 CYS A 112 -4.020 25.930 4.503 1.00 0.19 H HETATM 1619 CB CYS A 112 -3.817 23.018 7.000 1.00 0.00 C HETATM 1620 CG CYS A 112 -2.822 21.914 7.224 1.00 0.04 C HETATM 1621 CD CYS A 112 -2.686 21.621 8.688 1.00 0.17 C HETATM 1622 OE1 CYS A 112 -3.637 21.134 9.336 1.00 -0.40 O HETATM 1623 NE2 CYS A 112 -1.504 21.887 9.239 1.00 -0.30 N HETATM 1624 H132 CYS A 112 -1.355 21.712 10.212 1.00 0.18 H HETATM 1625 H133 CYS A 112 -0.765 22.262 8.680 1.00 0.18 H HETATM 1626 H130 CYS A 112 -1.844 22.221 6.824 1.00 0.05 H HETATM 1627 H131 CYS A 112 -3.164 21.007 6.703 1.00 0.05 H HETATM 1628 H128 CYS A 112 -4.802 22.690 7.363 1.00 0.03 H HETATM 1629 H129 CYS A 112 -3.496 23.907 7.562 1.00 0.03 H HETATM 1630 H127 CYS A 112 -4.084 22.469 4.932 1.00 0.08 H HETATM 1631 H126 CYS A 112 -2.155 24.516 5.825 1.00 0.19 H HETATM 1632 CB CYS A 112 0.327 23.279 4.191 1.00 -0.01 C HETATM 1633 CG CYS A 112 0.012 21.821 3.837 1.00 -0.04 C HETATM 1634 CD1 CYS A 112 0.099 21.562 2.323 1.00 -0.06 C HETATM 1635 H120 CYS A 112 -0.134 20.507 2.118 1.00 0.02 H HETATM 1636 H121 CYS A 112 1.116 21.788 1.970 1.00 0.02 H HETATM 1637 H122 CYS A 112 -0.623 22.206 1.799 1.00 0.02 H HETATM 1638 CD2 CYS A 112 0.944 20.910 4.612 1.00 -0.06 C HETATM 1639 H123 CYS A 112 0.855 21.123 5.687 1.00 0.02 H HETATM 1640 H124 CYS A 112 1.981 21.085 4.288 1.00 0.02 H HETATM 1641 H125 CYS A 112 0.673 19.861 4.423 1.00 0.02 H HETATM 1642 H119 CYS A 112 -1.020 21.607 4.153 1.00 0.03 H HETATM 1643 H117 CYS A 112 0.422 23.341 5.285 1.00 0.03 H HETATM 1644 H118 CYS A 112 1.290 23.532 3.724 1.00 0.03 H HETATM 1645 H116 CYS A 112 -0.561 24.617 2.688 1.00 0.08 H HETATM 1646 H115 CYS A 112 0.309 25.533 5.232 1.00 0.19 H HETATM 1647 CB CYS A 112 0.124 28.720 5.015 1.00 0.04 C HETATM 1648 SG CYS A 112 0.205 30.184 6.083 1.00 -0.09 S HETATM 1649 SG CYS A 112 -1.444 31.264 5.626 1.00 -0.09 S HETATM 1650 CB CYS A 112 -0.925 32.332 4.258 1.00 0.04 C HETATM 1651 H15 CYS A 112 -0.725 31.707 3.375 1.00 0.04 H HETATM 1652 H16 CYS A 112 -1.737 33.039 4.031 1.00 0.04 H HETATM 1653 H113 CYS A 112 -0.171 29.025 4.000 1.00 0.04 H HETATM 1654 H114 CYS A 112 1.113 28.239 4.980 1.00 0.04 H HETATM 1655 H112 CYS A 112 -1.829 28.283 5.758 1.00 0.08 H HETATM 1656 H111 CYS A 112 0.488 27.398 7.134 1.00 0.19 H HETATM 1657 CB CYS A 112 -0.638 27.070 9.921 1.00 -0.01 C HETATM 1658 CG CYS A 112 -2.004 27.615 10.300 1.00 -0.02 C HETATM 1659 CD CYS A 112 -1.875 28.472 11.623 1.00 0.06 C HETATM 1660 NE CYS A 112 -2.913 29.496 11.783 1.00 -0.27 N HETATM 1661 CZ CYS A 112 -2.810 30.544 12.604 1.00 0.29 C HETATM 1662 NH1 CYS A 112 -1.723 30.698 13.368 1.00 -0.28 N HETATM 1663 H107 CYS A 112 -1.648 31.508 14.000 1.00 0.26 H HETATM 1664 H108 CYS A 112 -0.961 30.006 13.325 1.00 0.26 H HETATM 1665 NH2 CYS A 112 -3.793 31.437 12.671 1.00 -0.28 N HETATM 1666 H109 CYS A 112 -4.633 31.324 12.085 1.00 0.26 H HETATM 1667 H110 CYS A 112 -3.715 32.242 13.309 1.00 0.26 H HETATM 1668 H106 CYS A 112 -3.775 29.401 11.227 1.00 0.26 H HETATM 1669 H104 CYS A 112 -0.896 28.973 11.615 1.00 0.07 H HETATM 1670 H105 CYS A 112 -1.930 27.788 12.483 1.00 0.07 H HETATM 1671 H102 CYS A 112 -2.699 26.779 10.470 1.00 0.03 H HETATM 1672 H103 CYS A 112 -2.385 28.250 9.486 1.00 0.03 H HETATM 1673 H100 CYS A 112 -0.048 27.908 9.521 1.00 0.03 H HETATM 1674 H101 CYS A 112 -0.166 26.695 10.841 1.00 0.03 H HETATM 1675 H99 CYS A 112 -1.169 25.078 9.261 1.00 0.08 H HETATM 1676 H98 CYS A 112 1.551 26.014 9.087 1.00 0.19 H HETATM 1677 CB CYS A 112 3.195 23.265 8.788 1.00 0.00 C HETATM 1678 CG CYS A 112 2.717 21.882 8.792 1.00 -0.04 C HETATM 1679 CD1 CYS A 112 1.785 21.334 9.628 1.00 0.02 C HETATM 1680 NE1 CYS A 112 1.567 20.015 9.279 1.00 -0.29 N HETATM 1681 CE2 CYS A 112 2.378 19.698 8.226 1.00 0.06 C HETATM 1682 CD2 CYS A 112 3.134 20.852 7.908 1.00 -0.02 C HETATM 1683 CE3 CYS A 112 4.049 20.812 6.840 1.00 -0.07 C HETATM 1684 CZ3 CYS A 112 4.187 19.601 6.129 1.00 -0.08 C HETATM 1685 CH2 CYS A 112 3.451 18.440 6.524 1.00 -0.08 C HETATM 1686 CZ2 CYS A 112 2.518 18.486 7.530 1.00 -0.04 C HETATM 1687 H95 CYS A 112 1.913 17.621 7.777 1.00 0.05 H HETATM 1688 H97 CYS A 112 3.635 17.500 6.016 1.00 0.05 H HETATM 1689 H96 CYS A 112 4.856 19.550 5.277 1.00 0.05 H HETATM 1690 H94 CYS A 112 4.631 21.686 6.571 1.00 0.05 H HETATM 1691 H93 CYS A 112 0.902 19.376 9.737 1.00 0.22 H HETATM 1692 H92 CYS A 112 1.290 21.857 10.445 1.00 0.08 H HETATM 1693 H90 CYS A 112 2.944 23.723 9.756 1.00 0.04 H HETATM 1694 H91 CYS A 112 4.287 23.256 8.659 1.00 0.04 H HETATM 1695 H89 CYS A 112 2.652 23.586 6.701 1.00 0.08 H HETATM 1696 H88 CYS A 112 3.943 25.628 8.266 1.00 0.19 H HETATM 1697 CB CYS A 112 5.417 26.936 5.790 1.00 0.02 C HETATM 1698 CG CYS A 112 6.241 28.052 5.186 1.00 -0.05 C HETATM 1699 CD1 CYS A 112 7.394 28.542 5.814 1.00 -0.07 C HETATM 1700 CE1 CYS A 112 8.136 29.558 5.228 1.00 -0.04 C HETATM 1701 CZ CYS A 112 7.722 30.113 4.012 1.00 0.08 C HETATM 1702 CE2 CYS A 112 6.598 29.635 3.381 1.00 -0.04 C HETATM 1703 CD2 CYS A 112 5.866 28.617 3.961 1.00 -0.07 C HETATM 1704 H84 CYS A 112 4.981 28.247 3.456 1.00 0.05 H HETATM 1705 H86 CYS A 112 6.287 30.055 2.432 1.00 0.05 H HETATM 1706 OH CYS A 112 8.449 31.122 3.391 1.00 -0.34 O HETATM 1707 H87 CYS A 112 9.194 31.354 3.933 1.00 0.25 H HETATM 1708 H85 CYS A 112 9.035 29.921 5.712 1.00 0.05 H HETATM 1709 H83 CYS A 112 7.708 28.125 6.764 1.00 0.05 H HETATM 1710 H81 CYS A 112 5.207 26.199 5.001 1.00 0.05 H HETATM 1711 H82 CYS A 112 6.012 26.462 6.585 1.00 0.05 H HETATM 1712 H80 CYS A 112 3.625 28.104 5.702 1.00 0.08 H HETATM 1713 H79 CYS A 112 5.147 28.243 8.061 1.00 0.19 H HETATM 1714 CB CYS A 112 3.744 30.319 9.914 1.00 0.04 C HETATM 1715 SG CYS A 112 2.710 31.487 8.987 1.00 -0.09 S HETATM 1716 SG CYS A 112 0.787 31.104 9.469 1.00 -0.08 S HETATM 1717 CB CYS A 112 0.444 32.133 10.916 1.00 0.06 C HETATM 1718 H5 CYS A 112 -0.632 32.060 11.132 1.00 0.05 H HETATM 1719 H6 CYS A 112 1.016 31.724 11.762 1.00 0.05 H HETATM 1720 H77 CYS A 112 4.771 30.387 9.526 1.00 0.04 H HETATM 1721 H78 CYS A 112 3.732 30.616 10.973 1.00 0.04 H HETATM 1722 H76 CYS A 112 2.312 28.788 10.307 1.00 0.08 H HETATM 1723 H75 CYS A 112 5.131 28.287 10.776 1.00 0.19 H HETATM 1724 CB CYS A 112 4.666 25.633 12.990 1.00 -0.01 C HETATM 1725 CG CYS A 112 5.240 24.297 13.565 1.00 -0.04 C HETATM 1726 CD1 CYS A 112 5.175 24.337 15.044 1.00 -0.06 C HETATM 1727 H69 CYS A 112 5.578 23.399 15.454 1.00 0.02 H HETATM 1728 H70 CYS A 112 4.129 24.457 15.362 1.00 0.02 H HETATM 1729 H71 CYS A 112 5.770 25.185 15.414 1.00 0.02 H HETATM 1730 CD2 CYS A 112 4.511 23.074 13.049 1.00 -0.06 C HETATM 1731 H72 CYS A 112 4.564 23.052 11.950 1.00 0.02 H HETATM 1732 H73 CYS A 112 3.458 23.114 13.364 1.00 0.02 H HETATM 1733 H74 CYS A 112 4.981 22.167 13.457 1.00 0.02 H HETATM 1734 H68 CYS A 112 6.294 24.218 13.260 1.00 0.03 H HETATM 1735 H66 CYS A 112 3.590 25.671 13.214 1.00 0.03 H HETATM 1736 H67 CYS A 112 5.174 26.471 13.490 1.00 0.03 H HETATM 1737 H65 CYS A 112 4.668 24.802 11.024 1.00 0.08 H HETATM 1738 H64 CYS A 112 6.895 26.566 11.726 1.00 0.19 H HETATM 1739 CB CYS A 112 8.929 25.026 9.882 1.00 0.02 C HETATM 1740 CG CYS A 112 8.248 23.746 9.663 1.00 -0.04 C HETATM 1741 CD1 CYS A 112 8.173 23.229 8.376 1.00 -0.06 C HETATM 1742 CE1 CYS A 112 7.460 22.039 8.145 1.00 -0.07 C HETATM 1743 CZ CYS A 112 6.807 21.380 9.247 1.00 -0.07 C HETATM 1744 CE2 CYS A 112 6.902 21.907 10.526 1.00 -0.07 C HETATM 1745 CD2 CYS A 112 7.594 23.087 10.716 1.00 -0.06 C HETATM 1746 H60 CYS A 112 7.633 23.518 11.710 1.00 0.06 H HETATM 1747 H62 CYS A 112 6.440 21.400 11.365 1.00 0.06 H HETATM 1748 H63 CYS A 112 6.241 20.471 9.076 1.00 0.06 H HETATM 1749 H61 CYS A 112 7.402 21.621 7.146 1.00 0.06 H HETATM 1750 H59 CYS A 112 8.661 23.740 7.554 1.00 0.06 H HETATM 1751 H57 CYS A 112 9.112 25.153 10.959 1.00 0.05 H HETATM 1752 H58 CYS A 112 9.889 25.016 9.345 1.00 0.05 H HETATM 1753 H56 CYS A 112 8.145 26.259 8.274 1.00 0.08 H HETATM 1754 H55 CYS A 112 9.378 27.512 10.472 1.00 0.19 H HETATM 1755 CB CYS A 112 7.928 29.951 11.715 1.00 0.09 C HETATM 1756 OG1 CYS A 112 6.491 30.077 11.713 1.00 -0.39 O HETATM 1757 H51 CYS A 112 6.109 29.322 11.282 1.00 0.21 H HETATM 1758 CG2 CYS A 112 8.507 31.135 12.417 1.00 -0.03 C HETATM 1759 H52 CYS A 112 8.114 31.181 13.443 1.00 0.03 H HETATM 1760 H53 CYS A 112 8.231 32.053 11.877 1.00 0.03 H HETATM 1761 H54 CYS A 112 9.603 31.043 12.448 1.00 0.03 H HETATM 1762 H50 CYS A 112 8.211 29.034 12.253 1.00 0.06 H HETATM 1763 H49 CYS A 112 9.561 29.774 10.324 1.00 0.08 H HETATM 1764 H48 CYS A 112 7.218 31.445 9.459 1.00 0.19 H HETATM 1765 CB CYS A 112 9.084 34.226 9.168 1.00 -0.00 C HETATM 1766 CG CYS A 112 10.530 34.358 9.500 1.00 0.00 C HETATM 1767 CD CYS A 112 11.369 34.362 8.256 1.00 0.04 C HETATM 1768 OE1 CYS A 112 12.357 33.594 8.206 1.00 -0.57 O HETATM 1769 OE2 CYS A 112 11.001 35.097 7.311 1.00 -0.57 O HETATM 1770 H46 CYS A 112 10.832 33.512 10.135 1.00 0.04 H HETATM 1771 H47 CYS A 112 10.690 35.300 10.044 1.00 0.04 H HETATM 1772 H44 CYS A 112 8.526 34.067 10.102 1.00 0.03 H HETATM 1773 H45 CYS A 112 8.749 35.161 8.695 1.00 0.03 H HETATM 1774 H43 CYS A 112 9.356 33.190 7.290 1.00 0.08 H HETATM 1775 H42 CYS A 112 6.703 33.032 8.660 1.00 0.19 H HETATM 1776 CB CYS A 112 5.105 31.365 6.068 1.00 -0.01 C HETATM 1777 CG CYS A 112 4.086 31.530 4.951 1.00 -0.03 C HETATM 1778 CD CYS A 112 4.564 32.743 4.244 1.00 0.04 C HETATM 1779 H40 CYS A 112 5.356 32.494 3.523 1.00 0.05 H HETATM 1780 H41 CYS A 112 3.738 33.248 3.722 1.00 0.05 H HETATM 1781 H38 CYS A 112 3.075 31.681 5.357 1.00 0.03 H HETATM 1782 H39 CYS A 112 4.086 30.656 4.283 1.00 0.03 H HETATM 1783 H36 CYS A 112 4.674 30.800 6.908 1.00 0.03 H HETATM 1784 H37 CYS A 112 6.004 30.848 5.701 1.00 0.03 H HETATM 1785 H35 CYS A 112 4.891 33.100 7.399 1.00 0.08 H HETATM 1786 CB CYS A 112 5.416 37.191 4.348 1.00 -0.02 C HETATM 1787 H32 CYS A 112 6.478 37.220 4.635 1.00 0.03 H HETATM 1788 H33 CYS A 112 4.810 37.661 5.137 1.00 0.03 H HETATM 1789 H34 CYS A 112 5.276 37.738 3.404 1.00 0.03 H HETATM 1790 H31 CYS A 112 5.567 35.249 3.359 1.00 0.08 H HETATM 1791 H30 CYS A 112 2.874 35.455 4.477 1.00 0.19 H HETATM 1792 CB CYS A 112 1.119 37.246 2.025 1.00 -0.01 C HETATM 1793 CG CYS A 112 -0.219 37.233 1.328 1.00 -0.04 C HETATM 1794 CD CYS A 112 -0.539 38.607 0.772 1.00 -0.01 C HETATM 1795 CE CYS A 112 -1.878 38.624 0.035 1.00 -0.04 C HETATM 1796 NZ CYS A 112 -2.142 39.929 -0.626 1.00 0.22 N HETATM 1797 H27 CYS A 112 -3.032 39.893 -1.097 1.00 0.20 H HETATM 1798 H28 CYS A 112 -1.414 40.119 -1.297 1.00 0.20 H HETATM 1799 H29 CYS A 112 -2.159 40.660 0.068 1.00 0.20 H HETATM 1800 H25 CYS A 112 -2.682 38.425 0.758 1.00 0.08 H HETATM 1801 H26 CYS A 112 -1.870 37.835 -0.731 1.00 0.08 H HETATM 1802 H23 CYS A 112 0.256 38.902 0.072 1.00 0.03 H HETATM 1803 H24 CYS A 112 -0.581 39.326 1.603 1.00 0.03 H HETATM 1804 H21 CYS A 112 -0.999 36.942 2.047 1.00 0.03 H HETATM 1805 H22 CYS A 112 -0.191 36.506 0.503 1.00 0.03 H HETATM 1806 H19 CYS A 112 1.833 37.815 1.411 1.00 0.03 H HETATM 1807 H20 CYS A 112 1.004 37.736 3.003 1.00 0.03 H HETATM 1808 H18 CYS A 112 1.530 35.283 1.303 1.00 0.08 H HETATM 1809 H17 CYS A 112 0.365 35.650 3.936 1.00 0.19 H HETATM 1810 H14 CYS A 112 1.083 32.407 4.975 1.00 0.08 H HETATM 1811 H13 CYS A 112 -0.898 34.268 5.957 1.00 0.19 H HETATM 1812 CB CYS A 112 1.489 36.834 7.420 1.00 0.08 C HETATM 1813 CG CYS A 112 1.211 37.573 6.113 1.00 0.18 C HETATM 1814 OD1 CYS A 112 0.341 37.182 5.341 1.00 -0.40 O HETATM 1815 ND2 CYS A 112 1.938 38.650 5.881 1.00 -0.30 N HETATM 1816 H11 CYS A 112 1.800 39.175 5.041 1.00 0.18 H HETATM 1817 H12 CYS A 112 2.627 38.941 6.545 1.00 0.18 H HETATM 1818 H9 CYS A 112 2.566 36.620 7.484 1.00 0.06 H HETATM 1819 H10 CYS A 112 1.192 37.477 8.261 1.00 0.06 H HETATM 1820 H8 CYS A 112 -0.354 35.745 7.498 1.00 0.08 H HETATM 1821 H7 CYS A 112 2.016 34.824 9.016 1.00 0.19 H HETATM 1822 H4 CYS A 112 1.887 33.701 10.705 1.00 0.11 H HETATM 1823 H1 CYS A 112 0.785 33.920 12.841 1.00 0.20 H HETATM 1824 H2 CYS A 112 -0.641 34.309 12.117 1.00 0.20 H HETATM 1825 H3 CYS A 112 0.656 35.312 11.973 1.00 0.20 H CONECT 1 2 19 20 21 CONECT 19 1 CONECT 20 1 CONECT 21 1 CONECT 1531 1532 1823 1824 1825 CONECT 1532 1531 1533 1717 1822 CONECT 1533 1532 1534 1535 CONECT 1534 1533 CONECT 1535 1533 1536 1821 CONECT 1536 1535 1537 1812 1820 CONECT 1537 1536 1538 1539 CONECT 1538 1537 CONECT 1539 1537 1540 1811 CONECT 1540 1539 1541 1650 1810 CONECT 1541 1540 1542 1543 CONECT 1542 1541 CONECT 1543 1541 1544 1809 CONECT 1544 1543 1545 1792 1808 CONECT 1545 1544 1546 1547 CONECT 1546 1545 CONECT 1547 1545 1548 1791 CONECT 1548 1547 1549 1786 1790 CONECT 1549 1548 1550 1551 CONECT 1550 1549 CONECT 1551 1549 1552 1778 CONECT 1552 1551 1553 1776 1785 CONECT 1553 1552 1554 1555 CONECT 1554 1553 CONECT 1555 1553 1556 1775 CONECT 1556 1555 1557 1765 1774 CONECT 1557 1556 1558 1559 CONECT 1558 1557 CONECT 1559 1557 1560 1764 CONECT 1560 1559 1561 1755 1763 CONECT 1561 1560 1562 1563 CONECT 1562 1561 CONECT 1563 1561 1564 1754 CONECT 1564 1563 1565 1739 1753 CONECT 1565 1564 1566 1567 CONECT 1566 1565 CONECT 1567 1565 1568 1738 CONECT 1568 1567 1569 1724 1737 CONECT 1569 1568 1570 1571 CONECT 1570 1569 CONECT 1571 1569 1572 1723 CONECT 1572 1571 1573 1714 1722 CONECT 1573 1572 1574 1575 CONECT 1574 1573 CONECT 1575 1573 1576 1713 CONECT 1576 1575 1577 1697 1712 CONECT 1577 1576 1578 1579 CONECT 1578 1577 CONECT 1579 1577 1580 1696 CONECT 1580 1579 1581 1677 1695 CONECT 1581 1580 1582 1583 CONECT 1582 1581 CONECT 1583 1581 1584 1676 CONECT 1584 1583 1585 1657 1675 CONECT 1585 1584 1586 1587 CONECT 1586 1585 CONECT 1587 1585 1588 1656 CONECT 1588 1587 1589 1647 1655 CONECT 1589 1588 1590 1591 CONECT 1590 1589 CONECT 1591 1589 1592 1646 CONECT 1592 1591 1593 1632 1645 CONECT 1593 1592 1594 1595 CONECT 1594 1593 CONECT 1595 1593 1596 1631 CONECT 1596 1595 1597 1619 1630 CONECT 1597 1596 1598 1599 CONECT 1598 1597 CONECT 1599 1597 1600 1618 CONECT 1600 1599 1601 1612 1617 CONECT 1601 1600 1602 1610 1611 CONECT 1602 1601 1603 1606 CONECT 1603 1602 1604 CONECT 1604 1603 1605 1609 CONECT 1605 1604 1606 1608 CONECT 1606 1602 1605 1607 CONECT 1607 1606 CONECT 1608 1605 CONECT 1609 1604 CONECT 1610 1601 CONECT 1611 1601 CONECT 1612 1600 1613 1614 CONECT 1613 1612 CONECT 1614 1612 1615 1616 CONECT 1615 1614 CONECT 1616 1614 CONECT 1617 1600 CONECT 1618 1599 CONECT 1619 1596 1620 1628 1629 CONECT 1620 1619 1621 1626 1627 CONECT 1621 1620 1622 1623 CONECT 1622 1621 CONECT 1623 1621 1624 1625 CONECT 1624 1623 CONECT 1625 1623 CONECT 1626 1620 CONECT 1627 1620 CONECT 1628 1619 CONECT 1629 1619 CONECT 1630 1596 CONECT 1631 1595 CONECT 1632 1592 1633 1643 1644 CONECT 1633 1632 1634 1638 1642 CONECT 1634 1633 1635 1636 1637 CONECT 1635 1634 CONECT 1636 1634 CONECT 1637 1634 CONECT 1638 1633 1639 1640 1641 CONECT 1639 1638 CONECT 1640 1638 CONECT 1641 1638 CONECT 1642 1633 CONECT 1643 1632 CONECT 1644 1632 CONECT 1645 1592 CONECT 1646 1591 CONECT 1647 1588 1648 1653 1654 CONECT 1648 1647 1649 CONECT 1649 1648 1650 CONECT 1650 1540 1649 1651 1652 CONECT 1651 1650 CONECT 1652 1650 CONECT 1653 1647 CONECT 1654 1647 CONECT 1655 1588 CONECT 1656 1587 CONECT 1657 1584 1658 1673 1674 CONECT 1658 1657 1659 1671 1672 CONECT 1659 1658 1660 1669 1670 CONECT 1660 1659 1661 1668 CONECT 1661 1660 1662 1665 CONECT 1662 1661 1663 1664 CONECT 1663 1662 CONECT 1664 1662 CONECT 1665 1661 1666 1667 CONECT 1666 1665 CONECT 1667 1665 CONECT 1668 1660 CONECT 1669 1659 CONECT 1670 1659 CONECT 1671 1658 CONECT 1672 1658 CONECT 1673 1657 CONECT 1674 1657 CONECT 1675 1584 CONECT 1676 1583 CONECT 1677 1580 1678 1693 1694 CONECT 1678 1677 1679 1682 CONECT 1679 1678 1680 1692 CONECT 1680 1679 1681 1691 CONECT 1681 1680 1682 1686 CONECT 1682 1678 1681 1683 CONECT 1683 1682 1684 1690 CONECT 1684 1683 1685 1689 CONECT 1685 1684 1686 1688 CONECT 1686 1681 1685 1687 CONECT 1687 1686 CONECT 1688 1685 CONECT 1689 1684 CONECT 1690 1683 CONECT 1691 1680 CONECT 1692 1679 CONECT 1693 1677 CONECT 1694 1677 CONECT 1695 1580 CONECT 1696 1579 CONECT 1697 1576 1698 1710 1711 CONECT 1698 1697 1699 1703 CONECT 1699 1698 1700 1709 CONECT 1700 1699 1701 1708 CONECT 1701 1700 1702 1706 CONECT 1702 1701 1703 1705 CONECT 1703 1698 1702 1704 CONECT 1704 1703 CONECT 1705 1702 CONECT 1706 1701 1707 CONECT 1707 1706 CONECT 1708 1700 CONECT 1709 1699 CONECT 1710 1697 CONECT 1711 1697 CONECT 1712 1576 CONECT 1713 1575 CONECT 1714 1572 1715 1720 1721 CONECT 1715 1714 1716 CONECT 1716 1715 1717 CONECT 1717 1532 1716 1718 1719 CONECT 1718 1717 CONECT 1719 1717 CONECT 1720 1714 CONECT 1721 1714 CONECT 1722 1572 CONECT 1723 1571 CONECT 1724 1568 1725 1735 1736 CONECT 1725 1724 1726 1730 1734 CONECT 1726 1725 1727 1728 1729 CONECT 1727 1726 CONECT 1728 1726 CONECT 1729 1726 CONECT 1730 1725 1731 1732 1733 CONECT 1731 1730 CONECT 1732 1730 CONECT 1733 1730 CONECT 1734 1725 CONECT 1735 1724 CONECT 1736 1724 CONECT 1737 1568 CONECT 1738 1567 CONECT 1739 1564 1740 1751 1752 CONECT 1740 1739 1741 1745 CONECT 1741 1740 1742 1750 CONECT 1742 1741 1743 1749 CONECT 1743 1742 1744 1748 CONECT 1744 1743 1745 1747 CONECT 1745 1740 1744 1746 CONECT 1746 1745 CONECT 1747 1744 CONECT 1748 1743 CONECT 1749 1742 CONECT 1750 1741 CONECT 1751 1739 CONECT 1752 1739 CONECT 1753 1564 CONECT 1754 1563 CONECT 1755 1560 1756 1758 1762 CONECT 1756 1755 1757 CONECT 1757 1756 CONECT 1758 1755 1759 1760 1761 CONECT 1759 1758 CONECT 1760 1758 CONECT 1761 1758 CONECT 1762 1755 CONECT 1763 1560 CONECT 1764 1559 CONECT 1765 1556 1766 1772 1773 CONECT 1766 1765 1767 1770 1771 CONECT 1767 1766 1768 1769 CONECT 1768 1767 CONECT 1769 1767 CONECT 1770 1766 CONECT 1771 1766 CONECT 1772 1765 CONECT 1773 1765 CONECT 1774 1556 CONECT 1775 1555 CONECT 1776 1552 1777 1783 1784 CONECT 1777 1776 1778 1781 1782 CONECT 1778 1551 1777 1779 1780 CONECT 1779 1778 CONECT 1780 1778 CONECT 1781 1777 CONECT 1782 1777 CONECT 1783 1776 CONECT 1784 1776 CONECT 1785 1552 CONECT 1786 1548 1787 1788 1789 CONECT 1787 1786 CONECT 1788 1786 CONECT 1789 1786 CONECT 1790 1548 CONECT 1791 1547 CONECT 1792 1544 1793 1806 1807 CONECT 1793 1792 1794 1804 1805 CONECT 1794 1793 1795 1802 1803 CONECT 1795 1794 1796 1800 1801 CONECT 1796 1795 1797 1798 1799 CONECT 1797 1796 CONECT 1798 1796 CONECT 1799 1796 CONECT 1800 1795 CONECT 1801 1795 CONECT 1802 1794 CONECT 1803 1794 CONECT 1804 1793 CONECT 1805 1793 CONECT 1806 1792 CONECT 1807 1792 CONECT 1808 1544 CONECT 1809 1543 CONECT 1810 1540 CONECT 1811 1539 CONECT 1812 1536 1813 1818 1819 CONECT 1813 1812 1814 1815 CONECT 1814 1813 CONECT 1815 1813 1816 1817 CONECT 1816 1815 CONECT 1817 1815 CONECT 1818 1812 CONECT 1819 1812 CONECT 1820 1536 CONECT 1821 1535 CONECT 1822 1532 CONECT 1823 1531 CONECT 1824 1531 CONECT 1825 1531 MASTER 0 0 0 0 0 0 0 0 1824 1 299 7 END
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Entry Information
PDB ID
3iux
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
18-mer
EC.Number
E.C.6.3.2.-
Resolution
1.65(Å)
Affinity (Kd/Ki/IC50)
Kd=25.1nM
Release Year
2009
Protein/NA Sequence
Check fasta file
Primary Reference
(2009) Angew.Chem.Int.Ed.Engl. Vol. 48: pp. 8712-8715
Ligand Properties
Formula
C
9
7
H
1
4
3
N
2
8
O
2
4
S
4
Molecular Weight
2213.610
Exact Mass
2211.970
No. of atoms
296
No. of bonds
303
Polar Surface Area
959.9
LOGP Value
-2.40 (
Computed with XLOGP3
)
-0.57 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 25
No. of Hydrogen Bond Acceptors: 25
No. of Rotatable Bonds: 40
No. of Nitrogen and Oxygen Atoms: 52
No. of Rings: 8
Canonical SMILES
[NH3+]CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C)CCC2)CCC(=O)O)[C@H](O)C)Cc1ccccc1)CC(C)C)Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]cn1)CCC(=O)N)CC(C)C
InChI String
InChI=1S/C97H140N28O24S4/c1-48(2)34-65(85(138)112-62(27-29-75(100)128)83(136)114-64(79(102)132)39-55-42-105-47-108-55)117-92(145)72-46-153-152-45-71-91(144)111-60(20-12-13-31-98)81(134)109-50(5)96(149)125-33-15-22-74(125)94(147)113-63(28-30-77(130)131)84(137)124-78(51(6)126)95(148)120-68(36-52-16-8-7-9-17-52)88(141)116-66(35-49(3)4)86(139)122-73(44-151-150-43-58(99)80(133)115-70(40-76(101)129)90(143)123-71)93(146)118-67(37-53-23-25-56(127)26-24-53)87(140)119-69(38-54-41-107-59-19-11-10-18-57(54)59)89(142)110-61(82(135)121-72)21-14-32-106-97(103)104/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,107,126-127H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,128)(H2,101,129)(H2,102,132)(H,105,108)(H,109,134)(H,110,142)(H,111,144)(H,112,138)(H,113,147)(H,114,136)(H,115,133)(H,116,141)(H,117,145)(H,118,146)(H,119,140)(H,120,148)(H,121,135)(H,122,139)(H,123,143)(H,124,137)(H,130,131)(H4,103,104,106)/p+3/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1
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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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