Browse entries in the PDBbind-CN Database
HEADER 5HMI_COMPLEX COMPND 5HMI_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 96 GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO SEQRES 2 A 96 LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY ALA SEQRES 3 A 96 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU TYR TYR SEQRES 4 A 96 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP GLU SEQRES 5 A 96 LYS GLN GLN HIS ILE VAL HIS CYS SER ASN ASP LEU LEU SEQRES 6 A 96 GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS GLU SEQRES 7 A 96 HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU VAL SEQRES 8 A 96 VAL VAL ASN GLN GLN HET UNN A 161 85 ATOM 1 N GLN A 18 -6.254 16.325 39.989 1.00 78.93 N ATOM 2 CA GLN A 18 -7.456 15.730 40.568 1.00 77.37 C ATOM 3 C GLN A 18 -8.507 15.395 39.497 1.00 79.63 C ATOM 4 O GLN A 18 -8.889 14.229 39.358 1.00 77.87 O ATOM 5 CB GLN A 18 -8.044 16.639 41.665 1.00 80.46 C ATOM 6 HN3 GLN A 18 -6.507 17.205 39.496 1.00 0.00 H ATOM 7 HN2 GLN A 18 -5.829 15.658 39.314 1.00 0.00 H ATOM 8 HN1 GLN A 18 -5.573 16.535 40.747 1.00 0.00 H ATOM 9 N ILE A 19 -8.963 16.414 38.743 1.00 76.57 N ATOM 10 CA ILE A 19 -9.960 16.290 37.675 1.00 75.57 C ATOM 11 C ILE A 19 -9.287 15.878 36.355 1.00 77.95 C ATOM 12 O ILE A 19 -8.272 16.487 35.996 1.00 78.29 O ATOM 13 CB ILE A 19 -10.775 17.619 37.537 1.00 81.39 C ATOM 14 CG1 ILE A 19 -11.785 17.759 38.685 1.00 82.23 C ATOM 15 CG2 ILE A 19 -11.471 17.774 36.163 1.00 82.79 C ATOM 16 CD1 ILE A 19 -12.581 18.988 38.610 1.00 93.35 C ATOM 17 H ILE A 19 -8.578 17.361 38.933 1.00 0.00 H ATOM 18 N PRO A 20 -9.862 14.901 35.593 1.00 72.67 N ATOM 19 CA PRO A 20 -9.268 14.534 34.286 1.00 72.26 C ATOM 20 C PRO A 20 -9.270 15.679 33.260 1.00 78.69 C ATOM 21 O PRO A 20 -9.863 16.727 33.523 1.00 79.50 O ATOM 22 CB PRO A 20 -10.099 13.329 33.838 1.00 71.86 C ATOM 23 CG PRO A 20 -11.385 13.442 34.571 1.00 75.91 C ATOM 24 CD PRO A 20 -11.070 14.097 35.882 1.00 72.33 C ATOM 25 N ALA A 21 -8.605 15.484 32.095 1.00 76.51 N ATOM 26 CA ALA A 21 -8.422 16.524 31.071 1.00 79.06 C ATOM 27 C ALA A 21 -9.733 17.250 30.596 1.00 82.25 C ATOM 28 O ALA A 21 -9.840 18.396 31.008 1.00 83.62 O ATOM 29 CB ALA A 21 -7.605 16.016 29.895 1.00 80.20 C ATOM 30 H ALA A 21 -8.200 14.543 31.914 1.00 0.00 H ATOM 31 N SER A 22 -10.770 16.698 29.879 1.00 76.54 N ATOM 32 CA SER A 22 -11.130 15.488 29.117 1.00 72.76 C ATOM 33 C SER A 22 -11.738 14.340 29.924 1.00 70.25 C ATOM 34 O SER A 22 -11.109 13.760 30.813 1.00 67.54 O ATOM 35 CB SER A 22 -10.004 14.958 28.238 1.00 76.39 C ATOM 36 H SER A 22 -11.573 17.359 29.872 1.00 0.00 H ATOM 37 N GLU A 23 -12.974 13.987 29.530 1.00 63.87 N ATOM 38 CA GLU A 23 -13.746 12.852 30.035 1.00 60.03 C ATOM 39 C GLU A 23 -13.009 11.576 29.610 1.00 58.52 C ATOM 40 O GLU A 23 -12.891 10.636 30.397 1.00 55.18 O ATOM 41 CB GLU A 23 -15.171 12.889 29.434 1.00 61.71 C ATOM 42 CG GLU A 23 -15.979 11.599 29.557 1.00 68.63 C ATOM 43 CD GLU A 23 -15.826 10.608 28.414 1.00 87.39 C ATOM 44 OE1 GLU A 23 -16.045 11.001 27.245 1.00 89.50 O ATOM 45 OE2 GLU A 23 -15.485 9.434 28.687 1.00 73.86 O ATOM 46 H GLU A 23 -13.422 14.575 28.799 1.00 0.00 H ATOM 47 N GLN A 24 -12.518 11.554 28.351 1.00 53.84 N ATOM 48 CA GLN A 24 -11.787 10.429 27.759 1.00 51.01 C ATOM 49 C GLN A 24 -10.476 10.130 28.495 1.00 49.63 C ATOM 50 O GLN A 24 -9.956 9.017 28.367 1.00 45.57 O ATOM 51 CB GLN A 24 -11.544 10.654 26.255 1.00 54.15 C ATOM 52 CG GLN A 24 -12.759 10.356 25.384 1.00 64.63 C ATOM 53 CD GLN A 24 -12.953 8.877 25.153 1.00 73.41 C ATOM 54 OE1 GLN A 24 -12.343 8.273 24.265 1.00 64.94 O ATOM 55 NE2 GLN A 24 -13.807 8.258 25.948 1.00 69.63 N ATOM 56 HE22 GLN A 24 -14.308 8.790 26.688 1.00 0.00 H ATOM 57 HE21 GLN A 24 -13.979 7.239 25.834 1.00 0.00 H ATOM 58 H GLN A 24 -12.670 12.396 27.759 1.00 0.00 H ATOM 59 N GLU A 25 -9.978 11.109 29.294 1.00 46.26 N ATOM 60 CA GLU A 25 -8.779 10.977 30.135 1.00 45.52 C ATOM 61 C GLU A 25 -9.106 10.606 31.598 1.00 43.98 C ATOM 62 O GLU A 25 -8.200 10.557 32.429 1.00 42.71 O ATOM 63 CB GLU A 25 -7.865 12.209 30.052 1.00 49.67 C ATOM 64 CG GLU A 25 -7.231 12.431 28.680 1.00 66.30 C ATOM 65 CD GLU A 25 -6.469 11.257 28.088 1.00 89.79 C ATOM 66 OE1 GLU A 25 -5.327 11.002 28.535 1.00 96.71 O ATOM 67 OE2 GLU A 25 -7.021 10.582 27.186 1.00 70.69 O ATOM 68 H GLU A 25 -10.482 12.019 29.312 1.00 0.00 H ATOM 69 N THR A 26 -10.382 10.293 31.905 1.00 38.60 N ATOM 70 CA THR A 26 -10.753 9.798 33.238 1.00 36.30 C ATOM 71 C THR A 26 -9.917 8.518 33.510 1.00 38.00 C ATOM 72 O THR A 26 -9.892 7.637 32.655 1.00 36.10 O ATOM 73 CB THR A 26 -12.264 9.464 33.285 1.00 37.93 C ATOM 74 OG1 THR A 26 -13.004 10.680 33.129 1.00 38.41 O ATOM 75 CG2 THR A 26 -12.675 8.784 34.590 1.00 35.58 C ATOM 76 HG1 THR A 26 -13.973 10.481 33.157 1.00 0.00 H ATOM 77 H THR A 26 -11.120 10.405 31.181 1.00 0.00 H ATOM 78 N LEU A 27 -9.286 8.405 34.696 1.00 34.28 N ATOM 79 CA LEU A 27 -8.514 7.201 35.077 1.00 32.92 C ATOM 80 C LEU A 27 -9.412 6.191 35.773 1.00 32.42 C ATOM 81 O LEU A 27 -10.251 6.555 36.603 1.00 31.87 O ATOM 82 CB LEU A 27 -7.318 7.578 35.955 1.00 33.90 C ATOM 83 CG LEU A 27 -6.236 8.414 35.283 1.00 41.32 C ATOM 84 CD1 LEU A 27 -5.185 8.805 36.289 1.00 42.28 C ATOM 85 CD2 LEU A 27 -5.584 7.657 34.110 1.00 43.73 C ATOM 86 H LEU A 27 -9.344 9.195 35.370 1.00 0.00 H ATOM 87 N VAL A 28 -9.313 4.913 35.359 1.00 27.85 N ATOM 88 CA VAL A 28 -10.190 3.871 35.832 1.00 26.37 C ATOM 89 C VAL A 28 -9.400 2.599 36.111 1.00 31.11 C ATOM 90 O VAL A 28 -8.373 2.351 35.474 1.00 32.01 O ATOM 91 CB VAL A 28 -11.368 3.591 34.831 1.00 28.09 C ATOM 92 CG1 VAL A 28 -12.173 4.865 34.517 1.00 28.56 C ATOM 93 CG2 VAL A 28 -10.851 2.960 33.524 1.00 27.88 C ATOM 94 H VAL A 28 -8.574 4.668 34.670 1.00 0.00 H ATOM 95 N ARG A 29 -9.920 1.791 37.030 1.00 27.93 N ATOM 96 CA ARG A 29 -9.369 0.483 37.359 1.00 28.28 C ATOM 97 C ARG A 29 -10.431 -0.531 36.982 1.00 32.22 C ATOM 98 O ARG A 29 -11.440 -0.642 37.674 1.00 32.01 O ATOM 99 CB ARG A 29 -8.988 0.400 38.868 1.00 31.91 C ATOM 100 CG ARG A 29 -8.266 -0.886 39.263 1.00 48.85 C ATOM 101 CD ARG A 29 -7.650 -0.813 40.659 1.00 68.02 C ATOM 102 NE ARG A 29 -6.576 0.184 40.750 1.00 81.19 N ATOM 103 CZ ARG A 29 -6.462 1.085 41.724 1.00 96.17 C ATOM 104 NH1 ARG A 29 -7.346 1.120 42.715 1.00 84.21 N ATOM 105 NH2 ARG A 29 -5.459 1.955 41.717 1.00 81.33 N ATOM 106 HE ARG A 29 -5.854 0.187 40.002 1.00 0.00 H ATOM 107 HH12 ARG A 29 -7.251 1.826 43.472 1.00 0.00 H ATOM 108 HH11 ARG A 29 -8.133 0.441 42.734 1.00 0.00 H ATOM 109 HH22 ARG A 29 -5.374 2.657 42.480 1.00 0.00 H ATOM 110 HH21 ARG A 29 -4.758 1.935 40.949 1.00 0.00 H ATOM 111 H ARG A 29 -10.767 2.110 37.542 1.00 0.00 H ATOM 112 N PRO A 30 -10.261 -1.235 35.841 1.00 31.00 N ATOM 113 CA PRO A 30 -11.227 -2.282 35.470 1.00 29.42 C ATOM 114 C PRO A 30 -11.379 -3.305 36.588 1.00 32.54 C ATOM 115 O PRO A 30 -10.419 -3.620 37.309 1.00 33.49 O ATOM 116 CB PRO A 30 -10.565 -2.946 34.242 1.00 31.08 C ATOM 117 CG PRO A 30 -9.741 -1.840 33.651 1.00 36.50 C ATOM 118 CD PRO A 30 -9.137 -1.200 34.878 1.00 32.56 C ATOM 119 N LYS A 31 -12.602 -3.787 36.756 1.00 28.01 N ATOM 120 CA LYS A 31 -12.907 -4.838 37.720 1.00 28.78 C ATOM 121 C LYS A 31 -12.237 -6.115 37.211 1.00 31.64 C ATOM 122 O LYS A 31 -11.805 -6.138 36.037 1.00 30.73 O ATOM 123 CB LYS A 31 -14.416 -4.962 37.956 1.00 31.01 C ATOM 124 CG LYS A 31 -14.922 -3.743 38.722 1.00 31.51 C ATOM 125 CD LYS A 31 -16.410 -3.787 38.925 1.00 34.24 C ATOM 126 CE LYS A 31 -16.856 -2.497 39.593 1.00 40.49 C ATOM 127 NZ LYS A 31 -18.335 -2.449 39.789 1.00 42.29 N ATOM 128 HZ1 LYS A 31 -18.808 -2.517 38.865 1.00 0.00 H ATOM 129 HZ2 LYS A 31 -18.630 -3.245 40.390 1.00 0.00 H ATOM 130 HZ3 LYS A 31 -18.594 -1.552 40.247 1.00 0.00 H ATOM 131 H LYS A 31 -13.375 -3.400 36.177 1.00 0.00 H ATOM 132 N PRO A 32 -12.062 -7.144 38.074 1.00 30.56 N ATOM 133 CA PRO A 32 -11.240 -8.299 37.690 1.00 31.85 C ATOM 134 C PRO A 32 -11.517 -8.959 36.359 1.00 35.52 C ATOM 135 O PRO A 32 -10.553 -9.232 35.644 1.00 35.18 O ATOM 136 CB PRO A 32 -11.463 -9.278 38.839 1.00 34.62 C ATOM 137 CG PRO A 32 -11.633 -8.399 40.018 1.00 37.78 C ATOM 138 CD PRO A 32 -12.469 -7.244 39.493 1.00 32.05 C ATOM 139 N LEU A 33 -12.792 -9.220 36.014 1.00 32.37 N ATOM 140 CA LEU A 33 -13.086 -9.900 34.752 1.00 33.57 C ATOM 141 C LEU A 33 -12.846 -9.001 33.536 1.00 35.92 C ATOM 142 O LEU A 33 -12.274 -9.455 32.540 1.00 36.43 O ATOM 143 CB LEU A 33 -14.481 -10.537 34.753 1.00 33.93 C ATOM 144 CG LEU A 33 -14.674 -11.638 35.828 1.00 41.21 C ATOM 145 CD1 LEU A 33 -16.031 -12.295 35.710 1.00 42.45 C ATOM 146 CD2 LEU A 33 -13.591 -12.715 35.733 1.00 45.39 C ATOM 147 H LEU A 33 -13.569 -8.938 36.645 1.00 0.00 H ATOM 148 N LEU A 34 -13.182 -7.709 33.633 1.00 31.78 N ATOM 149 CA LEU A 34 -12.847 -6.838 32.527 1.00 29.81 C ATOM 150 C LEU A 34 -11.310 -6.680 32.431 1.00 32.14 C ATOM 151 O LEU A 34 -10.769 -6.674 31.332 1.00 31.70 O ATOM 152 CB LEU A 34 -13.553 -5.462 32.630 1.00 28.50 C ATOM 153 CG LEU A 34 -13.144 -4.463 31.550 1.00 32.37 C ATOM 154 CD1 LEU A 34 -13.509 -4.964 30.125 1.00 32.38 C ATOM 155 CD2 LEU A 34 -13.719 -3.096 31.833 1.00 30.25 C ATOM 156 H LEU A 34 -13.668 -7.343 34.476 1.00 0.00 H ATOM 157 N LEU A 35 -10.604 -6.645 33.565 1.00 30.31 N ATOM 158 CA LEU A 35 -9.142 -6.523 33.523 1.00 30.86 C ATOM 159 C LEU A 35 -8.517 -7.727 32.804 1.00 36.10 C ATOM 160 O LEU A 35 -7.650 -7.561 31.944 1.00 36.59 O ATOM 161 CB LEU A 35 -8.555 -6.355 34.934 1.00 31.32 C ATOM 162 CG LEU A 35 -7.040 -6.089 34.985 1.00 36.00 C ATOM 163 CD1 LEU A 35 -6.690 -4.722 34.359 1.00 34.54 C ATOM 164 CD2 LEU A 35 -6.503 -6.233 36.413 1.00 40.84 C ATOM 165 H LEU A 35 -11.093 -6.704 34.481 1.00 0.00 H ATOM 166 N LYS A 36 -9.030 -8.915 33.107 1.00 33.41 N ATOM 167 CA LYS A 36 -8.634 -10.196 32.505 1.00 35.80 C ATOM 168 C LYS A 36 -8.798 -10.115 30.972 1.00 38.47 C ATOM 169 O LYS A 36 -7.906 -10.518 30.220 1.00 38.59 O ATOM 170 CB LYS A 36 -9.559 -11.294 33.075 1.00 40.10 C ATOM 171 CG LYS A 36 -9.495 -12.661 32.389 1.00 59.82 C ATOM 172 CD LYS A 36 -10.725 -13.479 32.762 1.00 67.06 C ATOM 173 CE LYS A 36 -10.779 -14.835 32.106 1.00 74.27 C ATOM 174 NZ LYS A 36 -12.064 -15.522 32.398 1.00 78.68 N ATOM 175 HZ1 LYS A 36 -12.164 -15.646 33.426 1.00 0.00 H ATOM 176 HZ2 LYS A 36 -12.853 -14.947 32.039 1.00 0.00 H ATOM 177 HZ3 LYS A 36 -12.072 -16.452 31.933 1.00 0.00 H ATOM 178 H LYS A 36 -9.775 -8.940 33.832 1.00 0.00 H ATOM 179 N LEU A 37 -9.954 -9.586 30.533 1.00 34.29 N ATOM 180 CA LEU A 37 -10.303 -9.426 29.137 1.00 34.34 C ATOM 181 C LEU A 37 -9.296 -8.496 28.451 1.00 38.96 C ATOM 182 O LEU A 37 -8.752 -8.864 27.416 1.00 40.24 O ATOM 183 CB LEU A 37 -11.739 -8.880 29.054 1.00 33.06 C ATOM 184 CG LEU A 37 -12.426 -8.842 27.702 1.00 38.05 C ATOM 185 CD1 LEU A 37 -13.943 -8.890 27.882 1.00 37.31 C ATOM 186 CD2 LEU A 37 -12.072 -7.561 26.942 1.00 41.63 C ATOM 187 H LEU A 37 -10.644 -9.271 31.244 1.00 0.00 H ATOM 188 N LEU A 38 -9.015 -7.319 29.048 1.00 34.10 N ATOM 189 CA LEU A 38 -8.081 -6.354 28.464 1.00 34.75 C ATOM 190 C LEU A 38 -6.668 -6.907 28.370 1.00 40.39 C ATOM 191 O LEU A 38 -6.014 -6.756 27.328 1.00 40.42 O ATOM 192 CB LEU A 38 -8.106 -5.023 29.236 1.00 33.83 C ATOM 193 CG LEU A 38 -9.482 -4.308 29.326 1.00 36.31 C ATOM 194 CD1 LEU A 38 -9.385 -3.044 30.138 1.00 35.70 C ATOM 195 CD2 LEU A 38 -10.063 -3.989 27.926 1.00 36.62 C ATOM 196 H LEU A 38 -9.476 -7.090 29.951 1.00 0.00 H ATOM 197 N LYS A 39 -6.204 -7.572 29.441 1.00 39.08 N ATOM 198 CA LYS A 39 -4.870 -8.166 29.459 1.00 40.19 C ATOM 199 C LYS A 39 -4.702 -9.298 28.446 1.00 45.48 C ATOM 200 O LYS A 39 -3.576 -9.534 28.010 1.00 47.29 O ATOM 201 CB LYS A 39 -4.469 -8.613 30.876 1.00 42.64 C ATOM 202 CG LYS A 39 -4.262 -7.436 31.829 1.00 46.85 C ATOM 203 CD LYS A 39 -3.549 -7.841 33.115 1.00 53.68 C ATOM 204 CE LYS A 39 -3.348 -6.637 34.007 1.00 58.01 C ATOM 205 NZ LYS A 39 -2.647 -6.989 35.271 1.00 64.85 N ATOM 206 HZ1 LYS A 39 -3.209 -7.691 35.794 1.00 0.00 H ATOM 207 HZ2 LYS A 39 -1.713 -7.388 35.048 1.00 0.00 H ATOM 208 HZ3 LYS A 39 -2.531 -6.134 35.851 1.00 0.00 H ATOM 209 H LYS A 39 -6.811 -7.666 30.280 1.00 0.00 H ATOM 210 N SER A 40 -5.810 -9.968 28.035 1.00 41.94 N ATOM 211 CA SER A 40 -5.779 -11.066 27.048 1.00 43.66 C ATOM 212 C SER A 40 -5.387 -10.573 25.645 1.00 49.26 C ATOM 213 O SER A 40 -4.935 -11.373 24.815 1.00 51.39 O ATOM 214 CB SER A 40 -7.112 -11.815 27.006 1.00 44.45 C ATOM 215 OG SER A 40 -8.107 -11.162 26.228 1.00 41.17 O ATOM 216 HG SER A 40 -8.283 -10.264 26.606 1.00 0.00 H ATOM 217 H SER A 40 -6.729 -9.693 28.437 1.00 0.00 H ATOM 218 N VAL A 41 -5.543 -9.258 25.395 1.00 43.63 N ATOM 219 CA VAL A 41 -5.195 -8.641 24.117 1.00 45.89 C ATOM 220 C VAL A 41 -3.998 -7.664 24.216 1.00 53.83 C ATOM 221 O VAL A 41 -3.903 -6.723 23.428 1.00 55.33 O ATOM 222 CB VAL A 41 -6.406 -8.008 23.398 1.00 48.25 C ATOM 223 CG1 VAL A 41 -7.329 -9.095 22.875 1.00 48.78 C ATOM 224 CG2 VAL A 41 -7.157 -7.031 24.302 1.00 45.72 C ATOM 225 H VAL A 41 -5.930 -8.653 26.148 1.00 0.00 H ATOM 226 N GLY A 42 -3.082 -7.924 25.142 1.00 52.13 N ATOM 227 CA GLY A 42 -1.851 -7.148 25.249 1.00 53.77 C ATOM 228 C GLY A 42 -1.811 -5.971 26.196 1.00 56.50 C ATOM 229 O GLY A 42 -0.757 -5.341 26.314 1.00 57.17 O ATOM 230 H GLY A 42 -3.247 -8.704 25.810 1.00 0.00 H ATOM 231 N ALA A 43 -2.929 -5.652 26.883 1.00 51.26 N ATOM 232 CA ALA A 43 -2.906 -4.551 27.851 1.00 49.34 C ATOM 233 C ALA A 43 -2.043 -4.989 29.035 1.00 55.92 C ATOM 234 O ALA A 43 -2.186 -6.106 29.534 1.00 55.37 O ATOM 235 CB ALA A 43 -4.305 -4.187 28.303 1.00 47.27 C ATOM 236 H ALA A 43 -3.807 -6.187 26.725 1.00 0.00 H ATOM 237 N GLN A 44 -1.083 -4.147 29.403 1.00 55.17 N ATOM 238 CA GLN A 44 -0.099 -4.446 30.448 1.00 55.98 C ATOM 239 C GLN A 44 -0.336 -3.667 31.741 1.00 57.74 C ATOM 240 O GLN A 44 0.377 -3.877 32.726 1.00 58.70 O ATOM 241 CB GLN A 44 1.313 -4.139 29.913 1.00 60.08 C ATOM 242 CG GLN A 44 1.724 -4.911 28.659 1.00 78.44 C ATOM 243 CD GLN A 44 2.835 -4.209 27.906 1.00107.08 C ATOM 244 OE1 GLN A 44 2.655 -3.758 26.768 1.00103.73 O ATOM 245 NE2 GLN A 44 4.012 -4.096 28.518 1.00103.17 N ATOM 246 HE22 GLN A 44 4.140 -4.483 29.475 1.00 0.00 H ATOM 247 HE21 GLN A 44 4.804 -3.621 28.039 1.00 0.00 H ATOM 248 H GLN A 44 -1.027 -3.226 28.924 1.00 0.00 H ATOM 249 N LYS A 45 -1.332 -2.777 31.740 1.00 51.10 N ATOM 250 CA LYS A 45 -1.648 -1.889 32.862 1.00 48.97 C ATOM 251 C LYS A 45 -2.783 -2.399 33.769 1.00 48.01 C ATOM 252 O LYS A 45 -3.539 -3.297 33.398 1.00 45.84 O ATOM 253 CB LYS A 45 -2.055 -0.504 32.317 1.00 50.52 C ATOM 254 CG LYS A 45 -1.061 0.177 31.386 1.00 65.55 C ATOM 255 CD LYS A 45 -1.707 1.383 30.707 1.00 74.58 C ATOM 256 CE LYS A 45 -1.287 2.691 31.335 1.00 85.60 C ATOM 257 NZ LYS A 45 -2.345 3.727 31.214 1.00 91.30 N ATOM 258 HZ1 LYS A 45 -2.548 3.898 30.208 1.00 0.00 H ATOM 259 HZ2 LYS A 45 -3.208 3.397 31.692 1.00 0.00 H ATOM 260 HZ3 LYS A 45 -2.017 4.609 31.657 1.00 0.00 H ATOM 261 H LYS A 45 -1.922 -2.710 30.886 1.00 0.00 H ATOM 262 N ASP A 46 -2.906 -1.786 34.950 1.00 43.58 N ATOM 263 CA ASP A 46 -4.005 -2.035 35.883 1.00 42.19 C ATOM 264 C ASP A 46 -4.881 -0.784 35.926 1.00 41.58 C ATOM 265 O ASP A 46 -6.064 -0.864 36.237 1.00 39.88 O ATOM 266 CB ASP A 46 -3.479 -2.409 37.272 1.00 46.08 C ATOM 267 CG ASP A 46 -2.782 -3.755 37.276 1.00 58.90 C ATOM 268 OD1 ASP A 46 -3.419 -4.755 36.873 1.00 59.46 O ATOM 269 OD2 ASP A 46 -1.582 -3.800 37.624 1.00 67.75 O ATOM 270 H ASP A 46 -2.180 -1.093 35.221 1.00 0.00 H ATOM 271 N THR A 47 -4.291 0.369 35.580 1.00 36.94 N ATOM 272 CA THR A 47 -4.998 1.654 35.520 1.00 34.80 C ATOM 273 C THR A 47 -4.951 2.114 34.080 1.00 36.02 C ATOM 274 O THR A 47 -3.887 2.088 33.443 1.00 36.39 O ATOM 275 CB THR A 47 -4.371 2.684 36.478 1.00 44.00 C ATOM 276 OG1 THR A 47 -4.370 2.147 37.797 1.00 47.20 O ATOM 277 CG2 THR A 47 -5.130 4.008 36.487 1.00 41.50 C ATOM 278 HG1 THR A 47 -3.968 2.804 38.419 1.00 0.00 H ATOM 279 H THR A 47 -3.279 0.352 35.341 1.00 0.00 H ATOM 280 N TYR A 48 -6.114 2.568 33.576 1.00 31.88 N ATOM 281 CA TYR A 48 -6.310 2.985 32.198 1.00 31.76 C ATOM 282 C TYR A 48 -7.075 4.280 32.097 1.00 33.11 C ATOM 283 O TYR A 48 -7.864 4.609 32.982 1.00 31.41 O ATOM 284 CB TYR A 48 -7.204 1.945 31.475 1.00 32.97 C ATOM 285 CG TYR A 48 -6.647 0.541 31.415 1.00 34.63 C ATOM 286 CD1 TYR A 48 -6.630 -0.273 32.544 1.00 35.42 C ATOM 287 CD2 TYR A 48 -6.223 -0.007 30.210 1.00 38.65 C ATOM 288 CE1 TYR A 48 -6.097 -1.556 32.500 1.00 38.42 C ATOM 289 CE2 TYR A 48 -5.702 -1.296 30.146 1.00 41.19 C ATOM 290 CZ TYR A 48 -5.638 -2.067 31.296 1.00 48.22 C ATOM 291 OH TYR A 48 -5.140 -3.342 31.232 1.00 51.96 O ATOM 292 HH TYR A 48 -5.164 -3.750 32.134 1.00 0.00 H ATOM 293 H TYR A 48 -6.930 2.624 34.219 1.00 0.00 H ATOM 294 N THR A 49 -6.967 4.935 30.945 1.00 31.84 N ATOM 295 CA THR A 49 -7.851 6.050 30.645 1.00 32.25 C ATOM 296 C THR A 49 -9.070 5.375 29.978 1.00 34.25 C ATOM 297 O THR A 49 -8.966 4.239 29.505 1.00 31.81 O ATOM 298 CB THR A 49 -7.219 7.068 29.692 1.00 41.45 C ATOM 299 OG1 THR A 49 -6.884 6.431 28.460 1.00 36.91 O ATOM 300 CG2 THR A 49 -6.027 7.784 30.293 1.00 42.57 C ATOM 301 HG1 THR A 49 -6.476 7.093 27.848 1.00 0.00 H ATOM 302 H THR A 49 -6.245 4.648 30.254 1.00 0.00 H ATOM 303 N MET A 50 -10.209 6.070 29.932 1.00 31.10 N ATOM 304 CA MET A 50 -11.397 5.553 29.255 1.00 31.72 C ATOM 305 C MET A 50 -11.071 5.314 27.757 1.00 35.01 C ATOM 306 O MET A 50 -11.529 4.326 27.186 1.00 33.48 O ATOM 307 CB MET A 50 -12.563 6.541 29.413 1.00 35.24 C ATOM 308 CG MET A 50 -13.320 6.383 30.733 1.00 38.21 C ATOM 309 SD MET A 50 -14.000 4.729 31.000 1.00 40.35 S ATOM 310 CE MET A 50 -15.276 4.697 29.735 1.00 36.38 C ATOM 311 H MET A 50 -10.252 7.003 30.389 1.00 0.00 H ATOM 312 N LYS A 51 -10.213 6.174 27.161 1.00 33.57 N ATOM 313 CA LYS A 51 -9.787 6.021 25.766 1.00 34.43 C ATOM 314 C LYS A 51 -9.077 4.663 25.581 1.00 36.98 C ATOM 315 O LYS A 51 -9.372 3.939 24.634 1.00 37.43 O ATOM 316 CB LYS A 51 -8.857 7.181 25.376 1.00 38.69 C ATOM 317 CG LYS A 51 -8.713 7.369 23.865 1.00 45.76 C ATOM 318 CD LYS A 51 -7.607 8.363 23.551 1.00 53.64 C ATOM 319 CE LYS A 51 -8.043 9.807 23.606 1.00 59.36 C ATOM 320 NZ LYS A 51 -6.902 10.722 23.326 1.00 52.14 N ATOM 321 HZ1 LYS A 51 -6.156 10.572 24.035 1.00 0.00 H ATOM 322 HZ2 LYS A 51 -6.525 10.524 22.377 1.00 0.00 H ATOM 323 HZ3 LYS A 51 -7.231 11.708 23.370 1.00 0.00 H ATOM 324 H LYS A 51 -9.842 6.973 27.713 1.00 0.00 H ATOM 325 N GLU A 52 -8.197 4.303 26.524 1.00 34.26 N ATOM 326 CA GLU A 52 -7.453 3.044 26.504 1.00 33.40 C ATOM 327 C GLU A 52 -8.363 1.845 26.678 1.00 34.79 C ATOM 328 O GLU A 52 -8.158 0.835 26.018 1.00 33.90 O ATOM 329 CB GLU A 52 -6.356 3.046 27.562 1.00 34.89 C ATOM 330 CG GLU A 52 -5.172 3.921 27.191 1.00 37.55 C ATOM 331 CD GLU A 52 -4.156 4.104 28.302 1.00 43.46 C ATOM 332 OE1 GLU A 52 -4.531 4.008 29.491 1.00 36.12 O ATOM 333 OE2 GLU A 52 -2.986 4.399 27.980 1.00 44.92 O ATOM 334 H GLU A 52 -8.033 4.956 27.316 1.00 0.00 H ATOM 335 N VAL A 53 -9.410 1.954 27.523 1.00 29.98 N ATOM 336 CA VAL A 53 -10.338 0.841 27.699 1.00 28.30 C ATOM 337 C VAL A 53 -11.046 0.587 26.333 1.00 31.73 C ATOM 338 O VAL A 53 -11.132 -0.555 25.893 1.00 30.39 O ATOM 339 CB VAL A 53 -11.353 1.108 28.843 1.00 30.34 C ATOM 340 CG1 VAL A 53 -12.445 0.034 28.872 1.00 29.92 C ATOM 341 CG2 VAL A 53 -10.641 1.203 30.206 1.00 29.41 C ATOM 342 H VAL A 53 -9.557 2.837 28.052 1.00 0.00 H ATOM 343 N LEU A 54 -11.505 1.652 25.660 1.00 30.06 N ATOM 344 CA LEU A 54 -12.167 1.525 24.361 1.00 30.03 C ATOM 345 C LEU A 54 -11.204 0.921 23.338 1.00 35.73 C ATOM 346 O LEU A 54 -11.584 0.032 22.587 1.00 35.33 O ATOM 347 CB LEU A 54 -12.708 2.883 23.881 1.00 31.24 C ATOM 348 CG LEU A 54 -13.904 3.440 24.689 1.00 34.60 C ATOM 349 CD1 LEU A 54 -14.214 4.883 24.271 1.00 36.46 C ATOM 350 CD2 LEU A 54 -15.153 2.561 24.488 1.00 37.64 C ATOM 351 H LEU A 54 -11.387 2.599 26.074 1.00 0.00 H ATOM 352 N TYR A 55 -9.932 1.318 23.393 1.00 32.17 N ATOM 353 CA TYR A 55 -8.935 0.796 22.466 1.00 34.69 C ATOM 354 C TYR A 55 -8.757 -0.726 22.629 1.00 37.41 C ATOM 355 O TYR A 55 -8.772 -1.450 21.632 1.00 37.03 O ATOM 356 CB TYR A 55 -7.599 1.540 22.664 1.00 36.64 C ATOM 357 CG TYR A 55 -6.512 1.041 21.743 1.00 38.78 C ATOM 358 CD1 TYR A 55 -6.537 1.331 20.382 1.00 42.52 C ATOM 359 CD2 TYR A 55 -5.497 0.211 22.215 1.00 40.06 C ATOM 360 CE1 TYR A 55 -5.550 0.854 19.523 1.00 44.31 C ATOM 361 CE2 TYR A 55 -4.521 -0.298 21.358 1.00 41.97 C ATOM 362 CZ TYR A 55 -4.547 0.037 20.013 1.00 48.08 C ATOM 363 OH TYR A 55 -3.600 -0.453 19.148 1.00 49.59 O ATOM 364 HH TYR A 55 -2.702 -0.160 19.443 1.00 0.00 H ATOM 365 H TYR A 55 -9.646 2.014 24.111 1.00 0.00 H ATOM 366 N TYR A 56 -8.541 -1.199 23.876 1.00 35.29 N ATOM 367 CA TYR A 56 -8.306 -2.615 24.141 1.00 33.93 C ATOM 368 C TYR A 56 -9.545 -3.466 23.919 1.00 34.28 C ATOM 369 O TYR A 56 -9.419 -4.595 23.451 1.00 33.84 O ATOM 370 CB TYR A 56 -7.676 -2.821 25.519 1.00 34.06 C ATOM 371 CG TYR A 56 -6.234 -2.377 25.496 1.00 37.76 C ATOM 372 CD1 TYR A 56 -5.297 -3.033 24.702 1.00 41.46 C ATOM 373 CD2 TYR A 56 -5.823 -1.243 26.188 1.00 38.71 C ATOM 374 CE1 TYR A 56 -3.975 -2.598 24.630 1.00 45.37 C ATOM 375 CE2 TYR A 56 -4.504 -0.799 26.128 1.00 41.09 C ATOM 376 CZ TYR A 56 -3.584 -1.478 25.345 1.00 52.50 C ATOM 377 OH TYR A 56 -2.284 -1.045 25.264 1.00 52.48 O ATOM 378 HH TYR A 56 -1.774 -1.646 24.665 1.00 0.00 H ATOM 379 H TYR A 56 -8.542 -0.532 24.674 1.00 0.00 H ATOM 380 N LEU A 57 -10.731 -2.912 24.171 1.00 30.85 N ATOM 381 CA LEU A 57 -11.976 -3.611 23.857 1.00 29.95 C ATOM 382 C LEU A 57 -12.034 -3.828 22.344 1.00 34.01 C ATOM 383 O LEU A 57 -12.497 -4.874 21.881 1.00 33.68 O ATOM 384 CB LEU A 57 -13.190 -2.797 24.299 1.00 29.36 C ATOM 385 CG LEU A 57 -13.541 -2.851 25.791 1.00 32.72 C ATOM 386 CD1 LEU A 57 -14.640 -1.884 26.097 1.00 32.83 C ATOM 387 CD2 LEU A 57 -13.974 -4.249 26.215 1.00 34.47 C ATOM 388 H LEU A 57 -10.771 -1.965 24.599 1.00 0.00 H ATOM 389 N GLY A 58 -11.564 -2.827 21.605 1.00 32.01 N ATOM 390 CA GLY A 58 -11.477 -2.857 20.145 1.00 34.53 C ATOM 391 C GLY A 58 -10.549 -3.958 19.670 1.00 38.78 C ATOM 392 O GLY A 58 -10.905 -4.716 18.766 1.00 38.79 O ATOM 393 H GLY A 58 -11.238 -1.970 22.096 1.00 0.00 H ATOM 394 N GLN A 59 -9.396 -4.122 20.357 1.00 37.63 N ATOM 395 CA GLN A 59 -8.430 -5.183 20.045 1.00 38.68 C ATOM 396 C GLN A 59 -9.063 -6.540 20.280 1.00 41.45 C ATOM 397 O GLN A 59 -8.860 -7.457 19.494 1.00 42.06 O ATOM 398 CB GLN A 59 -7.138 -5.052 20.878 1.00 39.67 C ATOM 399 CG GLN A 59 -6.385 -3.729 20.732 1.00 45.46 C ATOM 400 CD GLN A 59 -5.835 -3.549 19.334 1.00 52.38 C ATOM 401 OE1 GLN A 59 -4.670 -3.835 19.053 1.00 54.73 O ATOM 402 NE2 GLN A 59 -6.673 -3.097 18.423 1.00 40.96 N ATOM 403 HE22 GLN A 59 -7.651 -2.863 18.687 1.00 0.00 H ATOM 404 HE21 GLN A 59 -6.356 -2.974 17.440 1.00 0.00 H ATOM 405 H GLN A 59 -9.185 -3.470 21.139 1.00 0.00 H ATOM 406 N TYR A 60 -9.874 -6.645 21.346 1.00 37.89 N ATOM 407 CA TYR A 60 -10.563 -7.874 21.706 1.00 36.88 C ATOM 408 C TYR A 60 -11.599 -8.264 20.657 1.00 38.51 C ATOM 409 O TYR A 60 -11.619 -9.405 20.204 1.00 39.04 O ATOM 410 CB TYR A 60 -11.192 -7.705 23.083 1.00 35.81 C ATOM 411 CG TYR A 60 -11.814 -8.963 23.635 1.00 35.80 C ATOM 412 CD1 TYR A 60 -11.043 -9.908 24.306 1.00 38.10 C ATOM 413 CD2 TYR A 60 -13.184 -9.186 23.539 1.00 35.19 C ATOM 414 CE1 TYR A 60 -11.617 -11.052 24.852 1.00 39.09 C ATOM 415 CE2 TYR A 60 -13.764 -10.343 24.048 1.00 36.07 C ATOM 416 CZ TYR A 60 -12.986 -11.248 24.748 1.00 43.49 C ATOM 417 OH TYR A 60 -13.556 -12.372 25.290 1.00 41.10 O ATOM 418 HH TYR A 60 -13.963 -12.915 24.569 1.00 0.00 H ATOM 419 H TYR A 60 -10.016 -5.806 21.943 1.00 0.00 H ATOM 420 N ILE A 61 -12.456 -7.316 20.271 1.00 33.74 N ATOM 421 CA ILE A 61 -13.492 -7.555 19.260 1.00 34.53 C ATOM 422 C ILE A 61 -12.853 -7.967 17.928 1.00 40.41 C ATOM 423 O ILE A 61 -13.322 -8.909 17.283 1.00 41.05 O ATOM 424 CB ILE A 61 -14.402 -6.299 19.117 1.00 36.74 C ATOM 425 CG1 ILE A 61 -15.240 -6.103 20.404 1.00 34.60 C ATOM 426 CG2 ILE A 61 -15.325 -6.392 17.898 1.00 39.69 C ATOM 427 CD1 ILE A 61 -15.683 -4.688 20.617 1.00 38.50 C ATOM 428 H ILE A 61 -12.387 -6.373 20.703 1.00 0.00 H ATOM 429 N MET A 62 -11.784 -7.258 17.528 1.00 37.95 N ATOM 430 CA MET A 62 -11.103 -7.555 16.264 1.00 40.61 C ATOM 431 C MET A 62 -10.401 -8.915 16.252 1.00 47.98 C ATOM 432 O MET A 62 -10.581 -9.656 15.290 1.00 49.64 O ATOM 433 CB MET A 62 -10.137 -6.428 15.855 1.00 43.57 C ATOM 434 CG MET A 62 -10.840 -5.126 15.526 1.00 44.91 C ATOM 435 SD MET A 62 -12.198 -5.256 14.318 1.00 48.03 S ATOM 436 CE MET A 62 -11.255 -5.308 12.803 1.00 48.45 C ATOM 437 H MET A 62 -11.433 -6.483 18.127 1.00 0.00 H ATOM 438 N THR A 63 -9.627 -9.258 17.309 1.00 45.33 N ATOM 439 CA THR A 63 -8.907 -10.540 17.350 1.00 47.62 C ATOM 440 C THR A 63 -9.859 -11.733 17.448 1.00 50.40 C ATOM 441 O THR A 63 -9.627 -12.745 16.787 1.00 51.47 O ATOM 442 CB THR A 63 -7.816 -10.570 18.441 1.00 58.04 C ATOM 443 OG1 THR A 63 -8.408 -10.349 19.716 1.00 57.64 O ATOM 444 CG2 THR A 63 -6.705 -9.560 18.201 1.00 58.34 C ATOM 445 HG1 THR A 63 -8.855 -9.466 19.722 1.00 0.00 H ATOM 446 H THR A 63 -9.540 -8.600 18.110 1.00 0.00 H ATOM 447 N LYS A 64 -10.944 -11.601 18.229 1.00 45.22 N ATOM 448 CA LYS A 64 -11.916 -12.679 18.408 1.00 45.40 C ATOM 449 C LYS A 64 -13.016 -12.709 17.337 1.00 50.15 C ATOM 450 O LYS A 64 -13.878 -13.601 17.370 1.00 50.23 O ATOM 451 CB LYS A 64 -12.509 -12.643 19.815 1.00 45.69 C ATOM 452 CG LYS A 64 -11.475 -13.043 20.867 1.00 55.12 C ATOM 453 CD LYS A 64 -12.102 -13.441 22.188 1.00 58.49 C ATOM 454 CE LYS A 64 -12.554 -14.879 22.242 1.00 61.81 C ATOM 455 NZ LYS A 64 -13.048 -15.222 23.598 1.00 66.82 N ATOM 456 HZ1 LYS A 64 -12.284 -15.083 24.290 1.00 0.00 H ATOM 457 HZ2 LYS A 64 -13.851 -14.607 23.839 1.00 0.00 H ATOM 458 HZ3 LYS A 64 -13.354 -16.216 23.613 1.00 0.00 H ATOM 459 H LYS A 64 -11.098 -10.700 18.724 1.00 0.00 H ATOM 460 N ARG A 65 -12.965 -11.751 16.379 1.00 46.54 N ATOM 461 CA ARG A 65 -13.917 -11.578 15.270 1.00 46.40 C ATOM 462 C ARG A 65 -15.376 -11.594 15.762 1.00 48.10 C ATOM 463 O ARG A 65 -16.206 -12.357 15.261 1.00 48.16 O ATOM 464 CB ARG A 65 -13.659 -12.594 14.137 1.00 50.45 C ATOM 465 CG ARG A 65 -12.415 -12.279 13.314 1.00 65.72 C ATOM 466 CD ARG A 65 -11.812 -13.530 12.698 1.00 87.32 C ATOM 467 NE ARG A 65 -12.645 -14.088 11.629 1.00101.44 N ATOM 468 CZ ARG A 65 -12.566 -15.341 11.192 1.00118.23 C ATOM 469 NH1 ARG A 65 -11.697 -16.188 11.732 1.00109.27 N ATOM 470 NH2 ARG A 65 -13.362 -15.762 10.219 1.00104.51 N ATOM 471 HE ARG A 65 -13.345 -13.462 11.182 1.00 0.00 H ATOM 472 HH12 ARG A 65 -11.641 -17.167 11.385 1.00 0.00 H ATOM 473 HH11 ARG A 65 -11.073 -15.872 12.502 1.00 0.00 H ATOM 474 HH22 ARG A 65 -13.296 -16.743 9.881 1.00 0.00 H ATOM 475 HH21 ARG A 65 -14.053 -15.111 9.794 1.00 0.00 H ATOM 476 H ARG A 65 -12.178 -11.074 16.433 1.00 0.00 H ATOM 477 N LEU A 66 -15.677 -10.760 16.777 1.00 42.79 N ATOM 478 CA LEU A 66 -17.021 -10.714 17.356 1.00 40.97 C ATOM 479 C LEU A 66 -18.007 -9.846 16.575 1.00 48.62 C ATOM 480 O LEU A 66 -19.098 -9.615 17.050 1.00 48.69 O ATOM 481 CB LEU A 66 -16.985 -10.297 18.851 1.00 38.02 C ATOM 482 CG LEU A 66 -16.174 -11.196 19.790 1.00 41.33 C ATOM 483 CD1 LEU A 66 -16.152 -10.622 21.220 1.00 39.54 C ATOM 484 CD2 LEU A 66 -16.721 -12.622 19.799 1.00 43.74 C ATOM 485 H LEU A 66 -14.938 -10.135 17.158 1.00 0.00 H ATOM 486 N TYR A 67 -17.638 -9.351 15.406 1.00 49.36 N ATOM 487 CA TYR A 67 -18.557 -8.528 14.611 1.00 49.21 C ATOM 488 C TYR A 67 -19.211 -9.332 13.503 1.00 56.52 C ATOM 489 O TYR A 67 -18.718 -10.397 13.097 1.00 56.89 O ATOM 490 CB TYR A 67 -17.863 -7.276 14.037 1.00 50.44 C ATOM 491 CG TYR A 67 -16.573 -7.590 13.318 1.00 52.70 C ATOM 492 CD1 TYR A 67 -16.559 -7.850 11.950 1.00 55.79 C ATOM 493 CD2 TYR A 67 -15.368 -7.672 14.012 1.00 53.47 C ATOM 494 CE1 TYR A 67 -15.377 -8.170 11.289 1.00 57.88 C ATOM 495 CE2 TYR A 67 -14.182 -8.004 13.362 1.00 56.91 C ATOM 496 CZ TYR A 67 -14.189 -8.236 11.999 1.00 65.52 C ATOM 497 OH TYR A 67 -13.018 -8.548 11.362 1.00 72.50 O ATOM 498 HH TYR A 67 -13.194 -8.683 10.397 1.00 0.00 H ATOM 499 H TYR A 67 -16.683 -9.548 15.045 1.00 0.00 H ATOM 500 N ASP A 68 -20.330 -8.801 13.008 1.00 54.91 N ATOM 501 CA ASP A 68 -21.089 -9.402 11.930 1.00 56.40 C ATOM 502 C ASP A 68 -20.376 -9.022 10.622 1.00 58.37 C ATOM 503 O ASP A 68 -20.116 -7.845 10.389 1.00 54.96 O ATOM 504 CB ASP A 68 -22.542 -8.895 11.979 1.00 58.49 C ATOM 505 CG ASP A 68 -23.483 -9.641 11.051 1.00 77.23 C ATOM 506 OD1 ASP A 68 -23.950 -10.739 11.433 1.00 79.17 O ATOM 507 OD2 ASP A 68 -23.770 -9.119 9.953 1.00 86.36 O ATOM 508 H ASP A 68 -20.676 -7.909 13.417 1.00 0.00 H ATOM 509 N GLU A 69 -19.970 -10.015 9.830 1.00 59.02 N ATOM 510 CA GLU A 69 -19.250 -9.767 8.574 1.00 62.75 C ATOM 511 C GLU A 69 -20.032 -8.847 7.609 1.00 66.86 C ATOM 512 O GLU A 69 -19.439 -7.960 6.998 1.00 68.40 O ATOM 513 CB GLU A 69 -18.834 -11.084 7.902 1.00 67.16 C ATOM 514 CG GLU A 69 -17.678 -11.787 8.604 1.00 83.38 C ATOM 515 CD GLU A 69 -16.307 -11.136 8.507 1.00114.88 C ATOM 516 OE1 GLU A 69 -16.059 -10.383 7.536 1.00115.14 O ATOM 517 OE2 GLU A 69 -15.465 -11.406 9.395 1.00111.81 O ATOM 518 H GLU A 69 -20.170 -10.996 10.111 1.00 0.00 H ATOM 519 N LYS A 70 -21.365 -9.015 7.551 1.00 61.88 N ATOM 520 CA LYS A 70 -22.290 -8.213 6.746 1.00 61.99 C ATOM 521 C LYS A 70 -22.565 -6.840 7.398 1.00 61.92 C ATOM 522 O LYS A 70 -22.658 -5.841 6.682 1.00 62.94 O ATOM 523 CB LYS A 70 -23.615 -8.977 6.554 1.00 64.66 C ATOM 524 CG LYS A 70 -24.556 -8.363 5.516 1.00 86.11 C ATOM 525 CD LYS A 70 -25.864 -9.137 5.392 1.00 97.80 C ATOM 526 CE LYS A 70 -26.782 -8.518 4.365 1.00111.25 C ATOM 527 NZ LYS A 70 -27.915 -9.418 4.020 1.00120.67 N ATOM 528 HZ1 LYS A 70 -27.543 -10.308 3.631 1.00 0.00 H ATOM 529 HZ2 LYS A 70 -28.471 -9.618 4.876 1.00 0.00 H ATOM 530 HZ3 LYS A 70 -28.521 -8.955 3.312 1.00 0.00 H ATOM 531 H LYS A 70 -21.774 -9.779 8.126 1.00 0.00 H ATOM 532 N GLN A 71 -22.740 -6.804 8.741 1.00 52.63 N ATOM 533 CA GLN A 71 -23.046 -5.579 9.491 1.00 49.94 C ATOM 534 C GLN A 71 -21.976 -5.358 10.566 1.00 49.21 C ATOM 535 O GLN A 71 -22.183 -5.687 11.731 1.00 46.36 O ATOM 536 CB GLN A 71 -24.438 -5.674 10.139 1.00 49.78 C ATOM 537 CG GLN A 71 -25.619 -5.415 9.217 1.00 70.65 C ATOM 538 CD GLN A 71 -26.909 -5.612 9.986 1.00 95.33 C ATOM 539 OE1 GLN A 71 -27.528 -6.682 9.944 1.00 93.77 O ATOM 540 NE2 GLN A 71 -27.308 -4.608 10.761 1.00 83.48 N ATOM 541 HE22 GLN A 71 -26.769 -3.718 10.778 1.00 0.00 H ATOM 542 HE21 GLN A 71 -28.159 -4.712 11.350 1.00 0.00 H ATOM 543 H GLN A 71 -22.653 -7.695 9.271 1.00 0.00 H ATOM 544 N GLN A 72 -20.834 -4.787 10.163 1.00 45.52 N ATOM 545 CA GLN A 72 -19.663 -4.565 11.021 1.00 44.04 C ATOM 546 C GLN A 72 -19.904 -3.678 12.249 1.00 46.47 C ATOM 547 O GLN A 72 -19.152 -3.795 13.229 1.00 45.02 O ATOM 548 CB GLN A 72 -18.496 -4.037 10.178 1.00 47.39 C ATOM 549 CG GLN A 72 -17.933 -5.118 9.260 1.00 58.66 C ATOM 550 CD GLN A 72 -16.742 -4.647 8.467 1.00 65.05 C ATOM 551 OE1 GLN A 72 -16.441 -3.457 8.415 1.00 49.60 O ATOM 552 NE2 GLN A 72 -16.059 -5.571 7.804 1.00 64.93 N ATOM 553 HE22 GLN A 72 -16.339 -6.571 7.868 1.00 0.00 H ATOM 554 HE21 GLN A 72 -15.244 -5.296 7.220 1.00 0.00 H ATOM 555 H GLN A 72 -20.772 -4.479 9.172 1.00 0.00 H ATOM 556 N HIS A 73 -20.978 -2.865 12.251 1.00 43.62 N ATOM 557 CA HIS A 73 -21.309 -2.053 13.427 1.00 42.40 C ATOM 558 C HIS A 73 -21.954 -2.874 14.566 1.00 42.27 C ATOM 559 O HIS A 73 -22.057 -2.358 15.670 1.00 40.33 O ATOM 560 CB HIS A 73 -22.159 -0.820 13.065 1.00 44.96 C ATOM 561 CG HIS A 73 -23.579 -1.120 12.707 1.00 49.29 C ATOM 562 ND1 HIS A 73 -24.617 -0.877 13.597 1.00 50.48 N ATOM 563 CD2 HIS A 73 -24.099 -1.590 11.548 1.00 52.31 C ATOM 564 CE1 HIS A 73 -25.722 -1.220 12.954 1.00 50.20 C ATOM 565 NE2 HIS A 73 -25.457 -1.670 11.727 1.00 51.99 N ATOM 566 H HIS A 73 -21.582 -2.812 11.406 1.00 0.00 H ATOM 567 N ILE A 74 -22.390 -4.128 14.305 1.00 36.92 N ATOM 568 CA ILE A 74 -23.013 -4.968 15.336 1.00 34.81 C ATOM 569 C ILE A 74 -22.012 -5.961 15.928 1.00 36.41 C ATOM 570 O ILE A 74 -21.466 -6.810 15.209 1.00 36.40 O ATOM 571 CB ILE A 74 -24.294 -5.692 14.806 1.00 38.09 C ATOM 572 CG1 ILE A 74 -25.355 -4.688 14.252 1.00 39.03 C ATOM 573 CG2 ILE A 74 -24.883 -6.632 15.869 1.00 38.60 C ATOM 574 CD1 ILE A 74 -26.108 -3.752 15.320 1.00 47.01 C ATOM 575 H ILE A 74 -22.280 -4.509 13.344 1.00 0.00 H ATOM 576 N VAL A 75 -21.815 -5.890 17.244 1.00 32.11 N ATOM 577 CA VAL A 75 -20.950 -6.848 17.928 1.00 31.22 C ATOM 578 C VAL A 75 -21.834 -7.975 18.429 1.00 32.97 C ATOM 579 O VAL A 75 -22.861 -7.697 19.032 1.00 32.28 O ATOM 580 CB VAL A 75 -20.113 -6.179 19.063 1.00 34.35 C ATOM 581 CG1 VAL A 75 -19.420 -7.224 19.950 1.00 33.25 C ATOM 582 CG2 VAL A 75 -19.075 -5.224 18.467 1.00 34.49 C ATOM 583 H VAL A 75 -22.284 -5.141 17.792 1.00 0.00 H ATOM 584 N HIS A 76 -21.460 -9.238 18.171 1.00 31.09 N ATOM 585 CA HIS A 76 -22.202 -10.413 18.656 1.00 30.79 C ATOM 586 C HIS A 76 -21.333 -11.071 19.744 1.00 34.27 C ATOM 587 O HIS A 76 -20.215 -11.528 19.471 1.00 34.26 O ATOM 588 CB HIS A 76 -22.528 -11.383 17.502 1.00 32.62 C ATOM 589 CG HIS A 76 -23.531 -10.832 16.539 1.00 36.39 C ATOM 590 ND1 HIS A 76 -24.878 -10.750 16.861 1.00 38.25 N ATOM 591 CD2 HIS A 76 -23.357 -10.387 15.272 1.00 39.71 C ATOM 592 CE1 HIS A 76 -25.472 -10.249 15.787 1.00 38.41 C ATOM 593 NE2 HIS A 76 -24.594 -10.010 14.811 1.00 39.51 N ATOM 594 H HIS A 76 -20.604 -9.394 17.601 1.00 0.00 H ATOM 595 N CYS A 77 -21.844 -11.103 20.980 1.00 30.12 N ATOM 596 CA CYS A 77 -21.042 -11.539 22.121 1.00 30.57 C ATOM 597 C CYS A 77 -21.807 -12.415 23.130 1.00 34.68 C ATOM 598 O CYS A 77 -21.390 -12.483 24.286 1.00 31.77 O ATOM 599 CB CYS A 77 -20.462 -10.294 22.804 1.00 29.35 C ATOM 600 SG CYS A 77 -21.692 -9.001 23.186 1.00 32.01 S ATOM 601 H CYS A 77 -22.831 -10.812 21.132 1.00 0.00 H ATOM 602 N SER A 78 -22.894 -13.083 22.700 1.00 31.96 N ATOM 603 CA SER A 78 -23.765 -13.847 23.613 1.00 31.57 C ATOM 604 C SER A 78 -23.077 -15.022 24.317 1.00 33.49 C ATOM 605 O SER A 78 -23.462 -15.370 25.448 1.00 31.28 O ATOM 606 CB SER A 78 -25.022 -14.328 22.890 1.00 32.07 C ATOM 607 OG SER A 78 -24.710 -15.372 21.989 1.00 36.31 O ATOM 608 HG SER A 78 -24.060 -15.044 21.318 1.00 0.00 H ATOM 609 H SER A 78 -23.128 -13.059 21.687 1.00 0.00 H ATOM 610 N ASN A 79 -22.031 -15.583 23.670 1.00 30.38 N ATOM 611 CA ASN A 79 -21.285 -16.729 24.178 1.00 32.08 C ATOM 612 C ASN A 79 -19.829 -16.367 24.507 1.00 37.12 C ATOM 613 O ASN A 79 -18.934 -17.206 24.449 1.00 38.63 O ATOM 614 CB ASN A 79 -21.385 -17.908 23.199 1.00 35.56 C ATOM 615 CG ASN A 79 -20.978 -19.223 23.818 1.00 46.49 C ATOM 616 OD1 ASN A 79 -21.143 -19.456 25.025 1.00 38.31 O ATOM 617 ND2 ASN A 79 -20.344 -20.073 23.034 1.00 46.08 N ATOM 618 HD22 ASN A 79 -20.218 -19.855 22.025 1.00 0.00 H ATOM 619 HD21 ASN A 79 -19.970 -20.961 23.425 1.00 0.00 H ATOM 620 H ASN A 79 -21.742 -15.174 22.758 1.00 0.00 H ATOM 621 N ASP A 80 -19.601 -15.103 24.835 1.00 32.94 N ATOM 622 CA ASP A 80 -18.276 -14.595 25.135 1.00 34.16 C ATOM 623 C ASP A 80 -18.281 -13.809 26.439 1.00 34.65 C ATOM 624 O ASP A 80 -19.284 -13.181 26.796 1.00 31.54 O ATOM 625 CB ASP A 80 -17.848 -13.664 23.976 1.00 37.05 C ATOM 626 CG ASP A 80 -16.386 -13.329 24.031 1.00 40.83 C ATOM 627 OD1 ASP A 80 -15.584 -14.107 23.486 1.00 43.30 O ATOM 628 OD2 ASP A 80 -16.037 -12.352 24.706 1.00 38.55 O ATOM 629 H ASP A 80 -20.407 -14.447 24.879 1.00 0.00 H ATOM 630 N LEU A 81 -17.125 -13.743 27.095 1.00 32.39 N ATOM 631 CA LEU A 81 -16.973 -12.947 28.314 1.00 31.81 C ATOM 632 C LEU A 81 -17.440 -11.480 28.107 1.00 32.90 C ATOM 633 O LEU A 81 -18.065 -10.902 29.003 1.00 30.64 O ATOM 634 CB LEU A 81 -15.517 -12.991 28.763 1.00 33.22 C ATOM 635 CG LEU A 81 -15.138 -12.228 30.016 1.00 37.01 C ATOM 636 CD1 LEU A 81 -15.893 -12.766 31.245 1.00 38.27 C ATOM 637 CD2 LEU A 81 -13.636 -12.297 30.237 1.00 38.16 C ATOM 638 H LEU A 81 -16.307 -14.272 26.731 1.00 0.00 H ATOM 639 N LEU A 82 -17.195 -10.901 26.911 1.00 29.34 N ATOM 640 CA LEU A 82 -17.652 -9.519 26.650 1.00 27.75 C ATOM 641 C LEU A 82 -19.184 -9.401 26.853 1.00 30.93 C ATOM 642 O LEU A 82 -19.641 -8.443 27.479 1.00 28.49 O ATOM 643 CB LEU A 82 -17.252 -9.055 25.243 1.00 29.07 C ATOM 644 CG LEU A 82 -17.676 -7.619 24.857 1.00 34.09 C ATOM 645 CD1 LEU A 82 -17.027 -6.587 25.768 1.00 33.92 C ATOM 646 CD2 LEU A 82 -17.369 -7.327 23.389 1.00 36.29 C ATOM 647 H LEU A 82 -16.685 -11.428 26.174 1.00 0.00 H ATOM 648 N GLY A 83 -19.934 -10.391 26.371 1.00 27.62 N ATOM 649 CA GLY A 83 -21.385 -10.410 26.529 1.00 27.88 C ATOM 650 C GLY A 83 -21.793 -10.541 27.982 1.00 29.86 C ATOM 651 O GLY A 83 -22.731 -9.881 28.426 1.00 27.90 O ATOM 652 H GLY A 83 -19.472 -11.174 25.867 1.00 0.00 H ATOM 653 N ASP A 84 -21.095 -11.402 28.728 1.00 27.80 N ATOM 654 CA ASP A 84 -21.367 -11.640 30.153 1.00 28.35 C ATOM 655 C ASP A 84 -21.161 -10.368 30.950 1.00 32.21 C ATOM 656 O ASP A 84 -22.016 -9.987 31.742 1.00 32.94 O ATOM 657 CB ASP A 84 -20.426 -12.706 30.672 1.00 31.14 C ATOM 658 CG ASP A 84 -20.604 -14.008 29.947 1.00 33.97 C ATOM 659 OD1 ASP A 84 -21.757 -14.352 29.628 1.00 37.64 O ATOM 660 OD2 ASP A 84 -19.604 -14.651 29.660 1.00 34.71 O ATOM 661 H ASP A 84 -20.320 -11.930 28.278 1.00 0.00 H ATOM 662 N LEU A 85 -20.066 -9.668 30.672 1.00 29.81 N ATOM 663 CA LEU A 85 -19.739 -8.427 31.369 1.00 29.87 C ATOM 664 C LEU A 85 -20.621 -7.254 30.979 1.00 32.15 C ATOM 665 O LEU A 85 -20.974 -6.470 31.849 1.00 30.85 O ATOM 666 CB LEU A 85 -18.272 -8.069 31.171 1.00 30.09 C ATOM 667 CG LEU A 85 -17.263 -9.137 31.635 1.00 35.26 C ATOM 668 CD1 LEU A 85 -15.847 -8.664 31.383 1.00 36.41 C ATOM 669 CD2 LEU A 85 -17.461 -9.514 33.123 1.00 37.54 C ATOM 670 H LEU A 85 -19.421 -10.015 29.934 1.00 0.00 H ATOM 671 N PHE A 86 -20.973 -7.139 29.694 1.00 28.35 N ATOM 672 CA PHE A 86 -21.830 -6.038 29.232 1.00 26.79 C ATOM 673 C PHE A 86 -23.298 -6.315 29.533 1.00 31.80 C ATOM 674 O PHE A 86 -24.091 -5.389 29.642 1.00 31.08 O ATOM 675 CB PHE A 86 -21.621 -5.827 27.722 1.00 27.66 C ATOM 676 CG PHE A 86 -20.467 -4.903 27.348 1.00 27.93 C ATOM 677 CD1 PHE A 86 -19.453 -4.613 28.263 1.00 30.95 C ATOM 678 CD2 PHE A 86 -20.384 -4.353 26.076 1.00 28.15 C ATOM 679 CE1 PHE A 86 -18.400 -3.748 27.922 1.00 31.26 C ATOM 680 CE2 PHE A 86 -19.312 -3.524 25.721 1.00 31.91 C ATOM 681 CZ PHE A 86 -18.340 -3.211 26.651 1.00 30.91 C ATOM 682 H PHE A 86 -20.633 -7.843 29.008 1.00 0.00 H ATOM 683 N GLY A 87 -23.638 -7.593 29.677 1.00 28.32 N ATOM 684 CA GLY A 87 -24.998 -8.025 29.982 1.00 29.20 C ATOM 685 C GLY A 87 -25.933 -8.055 28.782 1.00 32.33 C ATOM 686 O GLY A 87 -27.157 -8.057 28.950 1.00 30.85 O ATOM 687 H GLY A 87 -22.900 -8.318 29.567 1.00 0.00 H ATOM 688 N VAL A 88 -25.370 -8.094 27.560 1.00 28.27 N ATOM 689 CA VAL A 88 -26.167 -8.124 26.330 1.00 28.10 C ATOM 690 C VAL A 88 -25.664 -9.181 25.356 1.00 30.92 C ATOM 691 O VAL A 88 -24.464 -9.475 25.347 1.00 31.50 O ATOM 692 CB VAL A 88 -26.295 -6.716 25.653 1.00 32.12 C ATOM 693 CG1 VAL A 88 -26.933 -5.689 26.590 1.00 32.52 C ATOM 694 CG2 VAL A 88 -24.952 -6.206 25.147 1.00 31.32 C ATOM 695 H VAL A 88 -24.333 -8.103 27.486 1.00 0.00 H ATOM 696 N PRO A 89 -26.547 -9.747 24.502 1.00 28.56 N ATOM 697 CA PRO A 89 -26.071 -10.725 23.516 1.00 28.60 C ATOM 698 C PRO A 89 -25.385 -10.046 22.331 1.00 31.55 C ATOM 699 O PRO A 89 -24.600 -10.673 21.639 1.00 31.52 O ATOM 700 CB PRO A 89 -27.350 -11.429 23.070 1.00 31.43 C ATOM 701 CG PRO A 89 -28.440 -10.412 23.259 1.00 34.40 C ATOM 702 CD PRO A 89 -28.016 -9.546 24.414 1.00 31.04 C ATOM 703 N SER A 90 -25.739 -8.772 22.071 1.00 29.78 N ATOM 704 CA SER A 90 -25.217 -8.027 20.927 1.00 29.17 C ATOM 705 C SER A 90 -25.461 -6.575 21.198 1.00 31.22 C ATOM 706 O SER A 90 -26.303 -6.242 22.032 1.00 30.16 O ATOM 707 CB SER A 90 -25.955 -8.414 19.644 1.00 34.09 C ATOM 708 OG SER A 90 -27.331 -8.084 19.719 1.00 37.61 O ATOM 709 HG SER A 90 -27.744 -8.567 20.478 1.00 0.00 H ATOM 710 H SER A 90 -26.410 -8.300 22.710 1.00 0.00 H ATOM 711 N PHE A 91 -24.730 -5.720 20.509 1.00 27.58 N ATOM 712 CA PHE A 91 -24.914 -4.271 20.608 1.00 27.97 C ATOM 713 C PHE A 91 -24.330 -3.580 19.375 1.00 32.56 C ATOM 714 O PHE A 91 -23.473 -4.133 18.679 1.00 31.06 O ATOM 715 CB PHE A 91 -24.303 -3.702 21.909 1.00 28.08 C ATOM 716 CG PHE A 91 -22.801 -3.857 22.002 1.00 27.76 C ATOM 717 CD1 PHE A 91 -22.234 -5.017 22.527 1.00 28.62 C ATOM 718 CD2 PHE A 91 -21.953 -2.853 21.549 1.00 29.26 C ATOM 719 CE1 PHE A 91 -20.841 -5.153 22.619 1.00 30.05 C ATOM 720 CE2 PHE A 91 -20.564 -2.998 21.625 1.00 30.15 C ATOM 721 CZ PHE A 91 -20.018 -4.149 22.157 1.00 29.04 C ATOM 722 H PHE A 91 -23.996 -6.089 19.872 1.00 0.00 H ATOM 723 N SER A 92 -24.768 -2.346 19.151 1.00 31.04 N ATOM 724 CA SER A 92 -24.287 -1.511 18.072 1.00 32.00 C ATOM 725 C SER A 92 -23.172 -0.623 18.601 1.00 36.39 C ATOM 726 O SER A 92 -23.344 0.070 19.609 1.00 35.30 O ATOM 727 CB SER A 92 -25.423 -0.662 17.507 1.00 36.35 C ATOM 728 OG SER A 92 -24.898 0.435 16.777 1.00 37.97 O ATOM 729 HG SER A 92 -25.644 0.977 16.416 1.00 0.00 H ATOM 730 H SER A 92 -25.496 -1.959 19.785 1.00 0.00 H ATOM 731 N VAL A 93 -22.049 -0.602 17.875 1.00 34.83 N ATOM 732 CA VAL A 93 -20.859 0.204 18.187 1.00 35.58 C ATOM 733 C VAL A 93 -21.186 1.720 18.121 1.00 41.05 C ATOM 734 O VAL A 93 -20.492 2.538 18.742 1.00 40.18 O ATOM 735 CB VAL A 93 -19.667 -0.245 17.292 1.00 40.17 C ATOM 736 CG1 VAL A 93 -18.438 0.651 17.458 1.00 41.81 C ATOM 737 CG2 VAL A 93 -19.300 -1.690 17.602 1.00 38.21 C ATOM 738 H VAL A 93 -22.015 -1.201 17.025 1.00 0.00 H ATOM 739 N LYS A 94 -22.274 2.077 17.402 1.00 38.03 N ATOM 740 CA LYS A 94 -22.729 3.456 17.262 1.00 38.06 C ATOM 741 C LYS A 94 -23.445 3.981 18.511 1.00 42.48 C ATOM 742 O LYS A 94 -23.554 5.190 18.678 1.00 44.13 O ATOM 743 CB LYS A 94 -23.633 3.600 16.014 1.00 40.75 C ATOM 744 CG LYS A 94 -22.909 3.325 14.710 1.00 52.56 C ATOM 745 CD LYS A 94 -23.718 3.799 13.508 1.00 61.46 C ATOM 746 CE LYS A 94 -24.151 2.644 12.641 1.00 81.50 C ATOM 747 NZ LYS A 94 -24.807 3.103 11.386 1.00 94.71 N ATOM 748 HZ1 LYS A 94 -25.649 3.666 11.622 1.00 0.00 H ATOM 749 HZ2 LYS A 94 -24.140 3.686 10.841 1.00 0.00 H ATOM 750 HZ3 LYS A 94 -25.088 2.276 10.821 1.00 0.00 H ATOM 751 H LYS A 94 -22.815 1.329 16.923 1.00 0.00 H ATOM 752 N GLU A 95 -23.918 3.091 19.385 1.00 38.98 N ATOM 753 CA GLU A 95 -24.663 3.470 20.587 1.00 39.15 C ATOM 754 C GLU A 95 -23.720 3.707 21.762 1.00 41.95 C ATOM 755 O GLU A 95 -23.681 2.932 22.707 1.00 37.95 O ATOM 756 CB GLU A 95 -25.739 2.425 20.904 1.00 39.73 C ATOM 757 CG GLU A 95 -26.893 2.474 19.914 1.00 51.00 C ATOM 758 CD GLU A 95 -28.157 1.789 20.392 1.00 74.52 C ATOM 759 OE1 GLU A 95 -28.097 0.579 20.706 1.00 63.94 O ATOM 760 OE2 GLU A 95 -29.209 2.465 20.455 1.00 75.16 O ATOM 761 H GLU A 95 -23.750 2.081 19.204 1.00 0.00 H ATOM 762 N HIS A 96 -22.974 4.807 21.693 1.00 40.64 N ATOM 763 CA HIS A 96 -21.965 5.189 22.687 1.00 39.62 C ATOM 764 C HIS A 96 -22.480 5.254 24.123 1.00 40.75 C ATOM 765 O HIS A 96 -21.803 4.745 24.992 1.00 37.81 O ATOM 766 CB HIS A 96 -21.281 6.510 22.290 1.00 42.51 C ATOM 767 CG HIS A 96 -20.478 6.424 21.023 1.00 46.76 C ATOM 768 ND1 HIS A 96 -19.827 7.528 20.513 1.00 50.68 N ATOM 769 CD2 HIS A 96 -20.240 5.365 20.211 1.00 47.24 C ATOM 770 CE1 HIS A 96 -19.235 7.116 19.404 1.00 50.47 C ATOM 771 NE2 HIS A 96 -19.450 5.817 19.190 1.00 48.98 N ATOM 772 H HIS A 96 -23.116 5.439 20.879 1.00 0.00 H ATOM 773 N ARG A 97 -23.669 5.846 24.358 1.00 38.70 N ATOM 774 CA ARG A 97 -24.329 5.992 25.668 1.00 38.46 C ATOM 775 C ARG A 97 -24.494 4.615 26.332 1.00 39.49 C ATOM 776 O ARG A 97 -24.147 4.422 27.499 1.00 37.19 O ATOM 777 CB ARG A 97 -25.702 6.682 25.462 1.00 43.33 C ATOM 778 CG ARG A 97 -26.739 6.525 26.582 1.00 55.35 C ATOM 779 CD ARG A 97 -28.164 6.371 26.045 1.00 60.91 C ATOM 780 NE ARG A 97 -28.562 7.492 25.189 1.00 61.41 N ATOM 781 CZ ARG A 97 -29.774 8.042 25.167 1.00 82.30 C ATOM 782 NH1 ARG A 97 -30.736 7.584 25.962 1.00 76.70 N ATOM 783 NH2 ARG A 97 -30.032 9.061 24.359 1.00 61.17 N ATOM 784 HE ARG A 97 -27.843 7.888 24.550 1.00 0.00 H ATOM 785 HH12 ARG A 97 -31.680 8.019 25.939 1.00 0.00 H ATOM 786 HH11 ARG A 97 -30.544 6.791 26.607 1.00 0.00 H ATOM 787 HH22 ARG A 97 -30.981 9.487 24.346 1.00 0.00 H ATOM 788 HH21 ARG A 97 -29.286 9.434 23.738 1.00 0.00 H ATOM 789 H ARG A 97 -24.169 6.238 23.534 1.00 0.00 H ATOM 790 N LYS A 98 -25.037 3.669 25.566 1.00 33.30 N ATOM 791 CA LYS A 98 -25.257 2.315 26.031 1.00 31.53 C ATOM 792 C LYS A 98 -23.944 1.640 26.375 1.00 33.06 C ATOM 793 O LYS A 98 -23.840 1.000 27.425 1.00 31.67 O ATOM 794 CB LYS A 98 -26.031 1.521 24.955 1.00 34.60 C ATOM 795 CG LYS A 98 -27.476 1.999 24.812 1.00 47.50 C ATOM 796 CD LYS A 98 -28.336 0.999 24.070 1.00 57.52 C ATOM 797 CE LYS A 98 -29.736 1.525 23.860 1.00 70.11 C ATOM 798 NZ LYS A 98 -30.607 0.511 23.211 1.00 80.18 N ATOM 799 HZ1 LYS A 98 -30.209 0.255 22.285 1.00 0.00 H ATOM 800 HZ2 LYS A 98 -30.660 -0.335 23.813 1.00 0.00 H ATOM 801 HZ3 LYS A 98 -31.560 0.906 23.082 1.00 0.00 H ATOM 802 H LYS A 98 -25.314 3.913 24.594 1.00 0.00 H ATOM 803 N ILE A 99 -22.950 1.784 25.500 1.00 29.99 N ATOM 804 CA ILE A 99 -21.617 1.180 25.671 1.00 27.46 C ATOM 805 C ILE A 99 -20.930 1.757 26.905 1.00 29.94 C ATOM 806 O ILE A 99 -20.427 1.006 27.714 1.00 29.62 O ATOM 807 CB ILE A 99 -20.771 1.288 24.381 1.00 30.00 C ATOM 808 CG1 ILE A 99 -21.449 0.451 23.246 1.00 29.20 C ATOM 809 CG2 ILE A 99 -19.320 0.852 24.650 1.00 30.49 C ATOM 810 CD1 ILE A 99 -20.923 0.737 21.857 1.00 31.41 C ATOM 811 H ILE A 99 -23.125 2.355 24.648 1.00 0.00 H ATOM 812 N TYR A 100 -20.954 3.082 27.079 1.00 29.59 N ATOM 813 CA TYR A 100 -20.390 3.656 28.310 1.00 29.52 C ATOM 814 C TYR A 100 -21.048 3.091 29.570 1.00 32.05 C ATOM 815 O TYR A 100 -20.328 2.692 30.479 1.00 31.21 O ATOM 816 CB TYR A 100 -20.497 5.185 28.284 1.00 32.02 C ATOM 817 CG TYR A 100 -19.430 5.836 27.446 1.00 35.47 C ATOM 818 CD1 TYR A 100 -18.086 5.687 27.762 1.00 38.31 C ATOM 819 CD2 TYR A 100 -19.763 6.736 26.433 1.00 38.07 C ATOM 820 CE1 TYR A 100 -17.094 6.328 27.027 1.00 42.60 C ATOM 821 CE2 TYR A 100 -18.779 7.371 25.682 1.00 39.98 C ATOM 822 CZ TYR A 100 -17.444 7.174 25.992 1.00 47.97 C ATOM 823 OH TYR A 100 -16.462 7.808 25.273 1.00 49.88 O ATOM 824 HH TYR A 100 -16.580 8.788 25.349 1.00 0.00 H ATOM 825 H TYR A 100 -21.367 3.700 26.352 1.00 0.00 H ATOM 826 N THR A 101 -22.398 2.953 29.577 1.00 29.35 N ATOM 827 CA THR A 101 -23.162 2.421 30.697 1.00 29.95 C ATOM 828 C THR A 101 -22.642 1.017 31.038 1.00 30.72 C ATOM 829 O THR A 101 -22.362 0.708 32.202 1.00 29.72 O ATOM 830 CB THR A 101 -24.675 2.392 30.366 1.00 37.30 C ATOM 831 OG1 THR A 101 -25.140 3.729 30.205 1.00 36.02 O ATOM 832 CG2 THR A 101 -25.508 1.684 31.439 1.00 41.45 C ATOM 833 HG1 THR A 101 -24.644 4.163 29.466 1.00 0.00 H ATOM 834 H THR A 101 -22.921 3.246 28.727 1.00 0.00 H ATOM 835 N MET A 102 -22.492 0.196 30.000 1.00 26.09 N ATOM 836 CA MET A 102 -22.018 -1.183 30.169 1.00 25.45 C ATOM 837 C MET A 102 -20.568 -1.257 30.669 1.00 27.90 C ATOM 838 O MET A 102 -20.268 -2.094 31.528 1.00 27.94 O ATOM 839 CB MET A 102 -22.212 -1.969 28.870 1.00 27.88 C ATOM 840 CG MET A 102 -23.679 -2.127 28.544 1.00 31.01 C ATOM 841 SD MET A 102 -24.087 -3.136 27.093 1.00 34.49 S ATOM 842 CE MET A 102 -23.333 -2.252 25.845 1.00 31.46 C ATOM 843 H MET A 102 -22.717 0.541 29.045 1.00 0.00 H ATOM 844 N ILE A 103 -19.686 -0.383 30.152 1.00 26.56 N ATOM 845 CA ILE A 103 -18.274 -0.353 30.588 1.00 25.34 C ATOM 846 C ILE A 103 -18.188 0.115 32.044 1.00 27.36 C ATOM 847 O ILE A 103 -17.413 -0.443 32.832 1.00 26.10 O ATOM 848 CB ILE A 103 -17.434 0.565 29.652 1.00 28.42 C ATOM 849 CG1 ILE A 103 -17.272 -0.092 28.255 1.00 28.70 C ATOM 850 CG2 ILE A 103 -16.033 0.879 30.281 1.00 29.45 C ATOM 851 CD1 ILE A 103 -16.697 0.883 27.210 1.00 29.48 C ATOM 852 H ILE A 103 -20.006 0.290 29.426 1.00 0.00 H ATOM 853 N TYR A 104 -18.921 1.195 32.391 1.00 27.07 N ATOM 854 CA TYR A 104 -18.860 1.763 33.746 1.00 26.49 C ATOM 855 C TYR A 104 -19.178 0.751 34.849 1.00 30.45 C ATOM 856 O TYR A 104 -18.584 0.817 35.921 1.00 28.99 O ATOM 857 CB TYR A 104 -19.792 2.955 33.879 1.00 27.17 C ATOM 858 CG TYR A 104 -19.442 4.209 33.111 1.00 28.19 C ATOM 859 CD1 TYR A 104 -18.118 4.521 32.800 1.00 30.60 C ATOM 860 CD2 TYR A 104 -20.430 5.117 32.740 1.00 30.68 C ATOM 861 CE1 TYR A 104 -17.791 5.705 32.125 1.00 33.16 C ATOM 862 CE2 TYR A 104 -20.112 6.313 32.090 1.00 32.66 C ATOM 863 CZ TYR A 104 -18.792 6.589 31.761 1.00 35.99 C ATOM 864 OH TYR A 104 -18.475 7.769 31.112 1.00 35.96 O ATOM 865 HH TYR A 104 -18.952 7.806 30.245 1.00 0.00 H ATOM 866 H TYR A 104 -19.543 1.635 31.683 1.00 0.00 H ATOM 867 N ARG A 105 -20.114 -0.184 34.589 1.00 27.80 N ATOM 868 CA ARG A 105 -20.487 -1.234 35.562 1.00 29.01 C ATOM 869 C ARG A 105 -19.299 -2.154 35.848 1.00 31.84 C ATOM 870 O ARG A 105 -19.285 -2.837 36.875 1.00 32.96 O ATOM 871 CB ARG A 105 -21.643 -2.059 34.988 1.00 30.30 C ATOM 872 CG ARG A 105 -22.968 -1.311 35.088 1.00 37.96 C ATOM 873 CD ARG A 105 -24.118 -2.085 34.479 1.00 48.27 C ATOM 874 NE ARG A 105 -25.279 -1.203 34.345 1.00 56.32 N ATOM 875 CZ ARG A 105 -26.411 -1.521 33.727 1.00 74.90 C ATOM 876 NH1 ARG A 105 -26.562 -2.720 33.176 1.00 66.20 N ATOM 877 NH2 ARG A 105 -27.401 -0.644 33.653 1.00 62.69 N ATOM 878 HE ARG A 105 -25.212 -0.254 34.766 1.00 0.00 H ATOM 879 HH12 ARG A 105 -27.451 -2.962 32.694 1.00 0.00 H ATOM 880 HH11 ARG A 105 -25.791 -3.416 33.227 1.00 0.00 H ATOM 881 HH22 ARG A 105 -28.285 -0.898 33.168 1.00 0.00 H ATOM 882 HH21 ARG A 105 -27.294 0.298 34.080 1.00 0.00 H ATOM 883 H ARG A 105 -20.594 -0.166 33.666 1.00 0.00 H ATOM 884 N ASN A 106 -18.283 -2.144 34.964 1.00 26.40 N ATOM 885 CA ASN A 106 -17.130 -3.045 35.058 1.00 25.89 C ATOM 886 C ASN A 106 -15.855 -2.352 35.470 1.00 29.42 C ATOM 887 O ASN A 106 -14.775 -2.879 35.255 1.00 28.08 O ATOM 888 CB ASN A 106 -16.952 -3.741 33.704 1.00 27.48 C ATOM 889 CG ASN A 106 -18.023 -4.761 33.471 1.00 36.38 C ATOM 890 OD1 ASN A 106 -17.962 -5.862 33.996 1.00 32.30 O ATOM 891 ND2 ASN A 106 -19.030 -4.409 32.688 1.00 29.82 N ATOM 892 HD22 ASN A 106 -19.048 -3.462 32.258 1.00 0.00 H ATOM 893 HD21 ASN A 106 -19.803 -5.079 32.503 1.00 0.00 H ATOM 894 H ASN A 106 -18.318 -1.465 34.177 1.00 0.00 H ATOM 895 N LEU A 107 -15.967 -1.152 36.010 1.00 28.31 N ATOM 896 CA LEU A 107 -14.775 -0.468 36.497 1.00 29.24 C ATOM 897 C LEU A 107 -15.028 0.391 37.696 1.00 30.81 C ATOM 898 O LEU A 107 -16.183 0.651 38.058 1.00 30.74 O ATOM 899 CB LEU A 107 -14.140 0.382 35.406 1.00 29.57 C ATOM 900 CG LEU A 107 -15.029 1.428 34.752 1.00 33.71 C ATOM 901 CD1 LEU A 107 -15.084 2.721 35.574 1.00 35.34 C ATOM 902 CD2 LEU A 107 -14.506 1.739 33.386 1.00 36.68 C ATOM 903 H LEU A 107 -16.899 -0.698 36.087 1.00 0.00 H ATOM 904 N VAL A 108 -13.937 0.895 38.275 1.00 29.01 N ATOM 905 CA VAL A 108 -14.031 1.861 39.378 1.00 29.15 C ATOM 906 C VAL A 108 -13.192 3.049 38.956 1.00 30.51 C ATOM 907 O VAL A 108 -12.125 2.884 38.371 1.00 30.22 O ATOM 908 CB VAL A 108 -13.618 1.309 40.777 1.00 35.32 C ATOM 909 CG1 VAL A 108 -14.346 -0.001 41.089 1.00 34.94 C ATOM 910 CG2 VAL A 108 -12.115 1.134 40.894 1.00 36.16 C ATOM 911 H VAL A 108 -12.999 0.598 37.938 1.00 0.00 H ATOM 912 N VAL A 109 -13.659 4.233 39.240 1.00 27.08 N ATOM 913 CA VAL A 109 -12.879 5.407 38.909 1.00 26.08 C ATOM 914 C VAL A 109 -11.736 5.588 39.943 1.00 30.50 C ATOM 915 O VAL A 109 -11.934 5.360 41.139 1.00 30.64 O ATOM 916 CB VAL A 109 -13.782 6.658 38.827 1.00 30.53 C ATOM 917 CG1 VAL A 109 -12.967 7.877 38.453 1.00 31.74 C ATOM 918 CG2 VAL A 109 -14.915 6.446 37.826 1.00 30.34 C ATOM 919 H VAL A 109 -14.586 4.333 39.701 1.00 0.00 H ATOM 920 N VAL A 110 -10.549 5.985 39.484 1.00 29.26 N ATOM 921 CA VAL A 110 -9.437 6.205 40.424 1.00 30.69 C ATOM 922 C VAL A 110 -8.861 7.616 40.246 1.00 39.36 C ATOM 923 O VAL A 110 -9.152 8.283 39.243 1.00 38.14 O ATOM 924 CB VAL A 110 -8.336 5.111 40.342 1.00 33.06 C ATOM 925 CG1 VAL A 110 -8.884 3.731 40.673 1.00 32.29 C ATOM 926 CG2 VAL A 110 -7.637 5.125 38.979 1.00 32.70 C ATOM 927 H VAL A 110 -10.409 6.139 38.465 1.00 0.00 H ATOM 928 N ASN A 111 -8.024 8.047 41.213 1.00 41.84 N ATOM 929 CA ASN A 111 -7.348 9.354 41.232 1.00 45.63 C ATOM 930 C ASN A 111 -6.056 9.331 40.412 1.00 54.20 C ATOM 931 O ASN A 111 -5.458 8.274 40.235 1.00 51.31 O ATOM 932 CB ASN A 111 -7.018 9.763 42.687 1.00 48.11 C ATOM 933 CG ASN A 111 -7.854 10.896 43.232 1.00 83.24 C ATOM 934 OD1 ASN A 111 -8.303 11.796 42.505 1.00 83.50 O ATOM 935 ND2 ASN A 111 -8.048 10.898 44.543 1.00 76.64 N ATOM 936 HD22 ASN A 111 -7.660 10.130 45.127 1.00 0.00 H ATOM 937 HD21 ASN A 111 -8.589 11.667 44.988 1.00 0.00 H ATOM 938 H ASN A 111 -7.842 7.403 42.009 1.00 0.00 H ATOM 939 N GLN A 112 -5.594 10.522 39.994 1.00 57.86 N ATOM 940 CA GLN A 112 -4.395 10.733 39.182 1.00 60.68 C ATOM 941 C GLN A 112 -3.072 10.684 39.978 1.00 68.75 C ATOM 942 O GLN A 112 -2.124 11.407 39.652 1.00 70.83 O ATOM 943 CB GLN A 112 -4.532 12.041 38.386 1.00 63.73 C ATOM 944 H GLN A 112 -6.135 11.366 40.271 1.00 0.00 H ATOM 945 N GLN A 113 -2.998 9.787 40.982 1.00 65.77 N ATOM 946 CA GLN A 113 -1.831 9.575 41.836 1.00102.41 C ATOM 947 C GLN A 113 -1.654 8.088 42.138 1.00125.37 C ATOM 948 O GLN A 113 -2.638 7.362 42.278 1.00 81.88 O ATOM 949 CB GLN A 113 -1.964 10.373 43.141 1.00104.76 C ATOM 950 H GLN A 113 -3.837 9.200 41.163 1.00 0.00 H TER 951 GLN A 113 HETATM 952 O HOH 1 -21.977 -16.201 27.728 1.00 35.60 O HETATM 953 O HOH 2 -1.296 -1.021 20.377 1.00 49.28 O HETATM 954 O HOH 3 -5.268 7.622 26.691 1.00 45.00 O HETATM 955 O HOH 4 -24.715 -4.525 32.115 1.00 58.08 O HETATM 956 O HOH 5 -16.147 -16.011 21.666 1.00 57.79 O HETATM 957 O HOH 6 -8.696 -1.211 18.943 1.00 36.45 O HETATM 958 O HOH 7 -15.691 10.729 32.818 1.00 51.85 O HETATM 959 O HOH 8 -9.467 -5.527 38.984 1.00 46.93 O HETATM 960 O HOH 9 -22.565 7.132 17.065 1.00 56.41 O HETATM 961 O HOH 10 -8.362 -12.448 23.852 1.00 57.81 O HETATM 962 O HOH 11 -23.772 -13.899 19.903 1.00 43.16 O HETATM 963 O HOH 12 -8.127 -9.864 36.704 1.00 44.71 O HETATM 964 O HOH 13 -20.056 9.612 29.869 1.00 44.52 O HETATM 965 O HOH 14 -17.591 9.890 23.918 1.00 61.43 O HETATM 966 O HOH 15 -5.764 -12.199 30.506 1.00 53.51 O HETATM 967 O HOH 16 -19.183 0.625 38.620 1.00 35.29 O HETATM 968 O HOH 17 -18.815 4.587 16.783 1.00 54.08 O HETATM 969 O HOH 18 -19.389 -13.459 17.624 1.00 47.38 O HETATM 970 O HOH 19 -13.279 14.215 26.755 1.00 60.71 O HETATM 971 O HOH 20 -13.651 -17.924 24.047 1.00 67.07 O HETATM 972 O HOH 21 -25.746 -12.213 19.091 1.00 42.28 O HETATM 973 O HOH 22 -25.898 0.712 36.315 1.00 76.48 O HETATM 974 O HOH 23 -19.872 9.767 22.229 1.00 74.77 O HETATM 975 O HOH 24 -23.338 2.370 34.274 1.00 36.02 O HETATM 976 O HOH 25 -19.966 -7.270 35.422 1.00 49.95 O HETATM 977 O HOH 26 -6.107 14.192 32.448 1.00 53.77 O HETATM 978 O HOH 27 -29.663 -9.369 29.158 1.00 41.04 O HETATM 979 O HOH 28 -28.651 -10.630 19.510 1.00 48.28 O HETATM 980 O HOH 29 -10.860 4.965 43.780 1.00 55.40 O HETATM 981 O HOH 30 -20.705 -14.907 21.204 1.00 44.92 O HETATM 982 O HOH 31 -15.408 -6.802 35.230 1.00 30.58 O HETATM 983 O HOH 32 -15.158 -15.819 26.411 1.00 42.69 O HETATM 984 O HOH 33 -8.362 6.403 43.670 1.00 41.83 O HETATM 985 O HOH 34 -23.218 -6.091 33.775 1.00 51.64 O HETATM 986 O HOH 35 -3.515 5.912 39.789 1.00 75.05 O HETATM 987 O HOH 36 -12.324 7.333 19.073 1.00 48.54 O HETATM 988 O HOH 37 -8.672 1.035 17.502 1.00 39.26 O HETATM 989 O HOH 38 -15.345 -8.535 37.698 1.00 30.40 O HETATM 990 O HOH 39 -21.871 -3.903 38.329 1.00 64.65 O HETATM 991 O HOH 40 -14.508 16.358 28.124 1.00 49.04 O HETATM 992 O HOH 41 -1.056 0.759 35.745 1.00 52.58 O HETATM 993 O HOH 42 -18.225 -4.261 42.484 1.00 52.35 O HETATM 994 O HOH 43 -1.403 -9.505 22.840 1.00 67.66 O HETATM 995 O HOH 44 -10.141 -14.525 24.921 1.00 56.43 O HETATM 996 O HOH 45 -5.108 12.607 42.984 1.00 75.14 O HETATM 997 O HOH 46 -21.866 -1.402 9.387 1.00 54.01 O HETATM 998 O HOH 47 -20.190 -5.098 40.780 1.00 79.47 O HETATM 999 O HOH 48 -8.070 19.727 39.017 1.00 76.68 O HETATM 1000 O HOH 49 -21.580 -1.308 39.085 1.00 50.60 O HETATM 1001 O HOH 50 -6.175 14.305 24.007 1.00 75.52 O HETATM 1002 O HOH 51 -18.365 -9.319 41.510 1.00 63.09 O HETATM 1003 O HOH 52 -16.917 -17.277 29.100 1.00 56.84 O HETATM 1004 O HOH 53 -28.394 -0.825 14.455 1.00 70.89 O HETATM 1005 O HOH 54 -18.587 -16.481 20.644 1.00 49.24 O HETATM 1006 O HOH 55 -15.515 -3.065 42.685 1.00 58.34 O HETATM 1007 O HOH 56 -16.347 -7.902 40.364 1.00 55.76 O HETATM 1008 O HOH 57 6.328 -6.813 30.709 1.00 60.73 O HETATM 1009 O HOH 58 -24.144 -0.051 38.285 1.00 66.83 O HETATM 1010 O HOH 59 -12.444 12.033 22.113 1.00 73.56 O HETATM 1011 O HOH 60 -13.014 -15.682 28.098 1.00 63.61 O HETATM 1012 O HOH 61 -17.777 -15.554 18.232 1.00 55.26 O HETATM 1013 O HOH 62 -15.010 -5.848 41.482 1.00 50.44 O HETATM 1014 O HOH 63 -22.163 9.210 27.524 1.00 60.44 O HETATM 1015 O HOH 64 -12.420 -1.244 44.506 1.00 57.67 O HETATM 1016 C1 UNN A 65 -12.860 0.454 17.171 1.00 0.19 C HETATM 1017 C2 UNN A 65 -12.600 1.829 17.855 1.00 0.24 C HETATM 1018 O UNN A 65 -11.457 2.037 18.310 1.00 -0.34 O HETATM 1019 N UNN A 65 -13.567 2.836 18.001 1.00 -0.27 N HETATM 1020 C3 UNN A 65 -13.163 4.056 18.767 1.00 0.05 C HETATM 1021 C4 UNN A 65 -14.110 4.148 19.997 1.00 0.05 C HETATM 1022 N1 UNN A 65 -15.598 4.109 19.596 1.00 -0.31 N HETATM 1023 C13 UNN A 65 -15.934 2.902 18.773 1.00 0.05 C HETATM 1024 C14 UNN A 65 -15.001 2.854 17.524 1.00 0.05 C HETATM 1025 H14 UNN A 65 -15.173 3.741 16.897 1.00 0.05 H HETATM 1026 H15 UNN A 65 -15.209 1.946 16.939 1.00 0.05 H HETATM 1027 H12 UNN A 65 -15.788 1.994 19.376 1.00 0.05 H HETATM 1028 H13 UNN A 65 -16.983 2.960 18.446 1.00 0.05 H HETATM 1029 C5 UNN A 65 -16.504 4.296 20.724 1.00 0.07 C HETATM 1030 C10 UNN A 65 -16.532 5.573 21.368 1.00 0.11 C HETATM 1031 C9 UNN A 65 -17.362 5.788 22.521 1.00 -0.04 C HETATM 1032 C8 UNN A 65 -18.173 4.753 22.998 1.00 -0.08 C HETATM 1033 C7 UNN A 65 -18.177 3.500 22.366 1.00 -0.09 C HETATM 1034 C6 UNN A 65 -17.350 3.280 21.248 1.00 -0.05 C HETATM 1035 H36 UNN A 65 -17.358 2.306 20.772 1.00 0.05 H HETATM 1036 H5 UNN A 65 -18.814 2.705 22.737 1.00 0.05 H HETATM 1037 H6 UNN A 65 -18.804 4.920 23.863 1.00 0.05 H HETATM 1038 H7 UNN A 65 -17.360 6.750 23.020 1.00 0.05 H HETATM 1039 O1 UNN A 65 -15.788 6.609 20.834 1.00 -0.32 O HETATM 1040 C11 UNN A 65 -15.886 7.915 21.401 1.00 0.09 C HETATM 1041 C12 UNN A 65 -14.463 8.501 21.196 1.00 0.07 C HETATM 1042 O2 UNN A 65 -13.525 7.688 21.857 1.00 -0.39 O HETATM 1043 H35 UNN A 65 -13.728 7.662 22.785 1.00 0.21 H HETATM 1044 H10 UNN A 65 -14.422 9.520 21.609 1.00 0.06 H HETATM 1045 H11 UNN A 65 -14.230 8.532 20.122 1.00 0.06 H HETATM 1046 H8 UNN A 65 -16.640 8.518 20.874 1.00 0.06 H HETATM 1047 H9 UNN A 65 -16.140 7.862 22.470 1.00 0.06 H HETATM 1048 H3 UNN A 65 -13.911 5.092 20.526 1.00 0.05 H HETATM 1049 H4 UNN A 65 -13.902 3.301 20.667 1.00 0.05 H HETATM 1050 H1 UNN A 65 -12.118 3.966 19.099 1.00 0.05 H HETATM 1051 H2 UNN A 65 -13.272 4.952 18.138 1.00 0.05 H HETATM 1052 C20 UNN A 65 -13.100 0.672 15.623 1.00 0.09 C HETATM 1053 N2 UNN A 65 -13.308 -0.632 14.931 1.00 -0.26 N HETATM 1054 C24 UNN A 65 -14.534 -0.826 14.280 1.00 0.23 C HETATM 1055 C25 UNN A 65 -14.644 -2.103 13.461 1.00 0.11 C HETATM 1056 C26 UNN A 65 -15.513 -3.174 13.779 1.00 0.09 C HETATM 1057 C27 UNN A 65 -16.388 -3.116 15.067 1.00 0.39 C HETATM 1058 F5 UNN A 65 -16.892 -4.286 15.419 1.00 -0.21 F HETATM 1059 F3 UNN A 65 -17.429 -2.293 14.962 1.00 -0.21 F HETATM 1060 F4 UNN A 65 -15.697 -2.698 16.111 1.00 -0.21 F HETATM 1061 C28 UNN A 65 -15.605 -4.275 12.893 1.00 -0.00 C HETATM 1062 C29 UNN A 65 -14.824 -4.282 11.709 1.00 0.04 C HETATM 1063 N3 UNN A 65 -13.970 -3.231 11.420 1.00 -0.26 N HETATM 1064 C30 UNN A 65 -13.861 -2.150 12.265 1.00 0.06 C HETATM 1065 H25 UNN A 65 -13.184 -1.338 12.025 1.00 0.10 H HETATM 1066 H24 UNN A 65 -14.896 -5.119 11.023 1.00 0.09 H HETATM 1067 H28 UNN A 65 -16.266 -5.104 13.117 1.00 0.10 H HETATM 1068 O4 UNN A 65 -15.496 -0.070 14.303 1.00 -0.37 O HETATM 1069 C31 UNN A 65 -12.327 -1.756 15.188 1.00 0.03 C HETATM 1070 C32 UNN A 65 -11.946 -1.914 16.677 1.00 -0.03 C HETATM 1071 C UNN A 65 -11.661 -0.548 17.319 1.00 -0.01 C HETATM 1072 H31 UNN A 65 -11.458 -0.698 18.390 1.00 0.03 H HETATM 1073 H32 UNN A 65 -10.775 -0.110 16.836 1.00 0.03 H HETATM 1074 H26 UNN A 65 -11.046 -2.542 16.754 1.00 0.03 H HETATM 1075 H27 UNN A 65 -12.777 -2.397 17.212 1.00 0.03 H HETATM 1076 H29 UNN A 65 -12.778 -2.698 14.842 1.00 0.05 H HETATM 1077 H30 UNN A 65 -11.411 -1.556 14.614 1.00 0.05 H HETATM 1078 C21 UNN A 65 -11.969 1.468 14.861 1.00 -0.03 C HETATM 1079 C22 UNN A 65 -12.299 1.921 13.409 1.00 -0.05 C HETATM 1080 C23 UNN A 65 -13.653 2.643 13.323 1.00 -0.07 C HETATM 1081 H21 UNN A 65 -13.843 2.943 12.282 1.00 0.02 H HETATM 1082 H22 UNN A 65 -13.634 3.536 13.965 1.00 0.02 H HETATM 1083 H23 UNN A 65 -14.452 1.966 13.661 1.00 0.02 H HETATM 1084 H19 UNN A 65 -11.510 2.604 13.063 1.00 0.03 H HETATM 1085 H20 UNN A 65 -12.328 1.034 12.759 1.00 0.03 H HETATM 1086 H33 UNN A 65 -11.079 0.824 14.816 1.00 0.03 H HETATM 1087 H34 UNN A 65 -11.740 2.369 15.449 1.00 0.03 H HETATM 1088 H18 UNN A 65 -14.026 1.258 15.528 1.00 0.06 H HETATM 1089 O3 UNN A 65 -14.110 -0.159 17.633 1.00 -0.30 O HETATM 1090 C15 UNN A 65 -14.448 -0.321 18.950 1.00 0.15 C HETATM 1091 C16 UNN A 65 -13.576 -0.032 20.021 1.00 0.08 C HETATM 1092 S UNN A 65 -14.263 -0.357 21.519 1.00 -0.00 S HETATM 1093 C17 UNN A 65 -15.686 -0.854 20.767 1.00 0.09 C HETATM 1094 C18 UNN A 65 -16.901 -1.345 21.504 1.00 0.34 C HETATM 1095 F2 UNN A 65 -16.579 -1.961 22.604 1.00 -0.27 F HETATM 1096 F1 UNN A 65 -17.727 -0.394 21.850 1.00 -0.27 F HETATM 1097 F UNN A 65 -17.650 -2.201 20.854 1.00 -0.27 F HETATM 1098 C19 UNN A 65 -15.705 -0.808 19.407 1.00 0.01 C HETATM 1099 H17 UNN A 65 -16.543 -1.096 18.774 1.00 0.09 H HETATM 1100 H16 UNN A 65 -12.568 0.359 19.891 1.00 0.12 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1016 1017 1052 1071 1089 CONECT 1017 1016 1018 1019 CONECT 1018 1017 CONECT 1019 1017 1020 1024 CONECT 1020 1019 1021 1050 1051 CONECT 1021 1020 1022 1048 1049 CONECT 1022 1021 1023 1029 CONECT 1023 1022 1024 1027 1028 CONECT 1024 1019 1023 1025 1026 CONECT 1025 1024 CONECT 1026 1024 CONECT 1027 1023 CONECT 1028 1023 CONECT 1029 1022 1030 1034 CONECT 1030 1029 1031 1039 CONECT 1031 1030 1032 1038 CONECT 1032 1031 1033 1037 CONECT 1033 1032 1034 1036 CONECT 1034 1029 1033 1035 CONECT 1035 1034 CONECT 1036 1033 CONECT 1037 1032 CONECT 1038 1031 CONECT 1039 1030 1040 CONECT 1040 1039 1041 1046 1047 CONECT 1041 1040 1042 1044 1045 CONECT 1042 1041 1043 CONECT 1043 1042 CONECT 1044 1041 CONECT 1045 1041 CONECT 1046 1040 CONECT 1047 1040 CONECT 1048 1021 CONECT 1049 1021 CONECT 1050 1020 CONECT 1051 1020 CONECT 1052 1016 1053 1078 1088 CONECT 1053 1052 1054 1069 CONECT 1054 1053 1055 1068 CONECT 1055 1054 1056 1064 CONECT 1056 1055 1057 1061 CONECT 1057 1056 1058 1059 1060 CONECT 1058 1057 CONECT 1059 1057 CONECT 1060 1057 CONECT 1061 1056 1062 1067 CONECT 1062 1061 1063 1066 CONECT 1063 1062 1064 CONECT 1064 1055 1063 1065 CONECT 1065 1064 CONECT 1066 1062 CONECT 1067 1061 CONECT 1068 1054 CONECT 1069 1053 1070 1076 1077 CONECT 1070 1069 1071 1074 1075 CONECT 1071 1016 1070 1072 1073 CONECT 1072 1071 CONECT 1073 1071 CONECT 1074 1070 CONECT 1075 1070 CONECT 1076 1069 CONECT 1077 1069 CONECT 1078 1052 1079 1086 1087 CONECT 1079 1078 1080 1084 1085 CONECT 1080 1079 1081 1082 1083 CONECT 1081 1080 CONECT 1082 1080 CONECT 1083 1080 CONECT 1084 1079 CONECT 1085 1079 CONECT 1086 1078 CONECT 1087 1078 CONECT 1088 1052 CONECT 1089 1016 1090 CONECT 1090 1089 1091 1098 CONECT 1091 1090 1092 1100 CONECT 1092 1091 1093 CONECT 1093 1092 1094 1098 CONECT 1094 1093 1095 1096 1097 CONECT 1095 1094 CONECT 1096 1094 CONECT 1097 1094 CONECT 1098 1090 1093 1099 CONECT 1099 1098 CONECT 1100 1091 MASTER 0 0 0 0 0 0 0 0 1099 1 89 8 END
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
5hmi
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
62T
EC.Number
E.C.6.3.2
Resolution
1.74(Å)
Affinity (Kd/Ki/IC50)
IC50=0.015uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) Acs Med.Chem.Lett. Vol. 7: pp. 324-329
Ligand Properties
Formula
C
3
3
H
3
6
F
6
N
4
O
5
S
Molecular Weight
714.718
Exact Mass
714.231
No. of atoms
85
No. of bonds
89
Polar Surface Area
123.68
LOGP Value
5.53 (
Computed with XLOGP3
)
6.06 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 13
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
Canonical SMILES
CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cnccc1C(F)(F)F
InChI String
InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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