USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 147 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -2.055 -4.476 -5.725 1.00 53.44 N ATOM 24 CA LYS A 2 -1.621 -5.865 -5.804 1.00 73.35 C ATOM 25 C LYS A 2 -0.220 -6.032 -5.224 1.00 55.23 C ATOM 26 O LYS A 2 0.084 -7.044 -4.594 1.00 70.52 O ATOM 27 CB LYS A 2 -1.644 -6.346 -7.257 1.00 64.22 C ATOM 28 CG LYS A 2 -3.036 -6.387 -7.863 1.00 62.30 C ATOM 29 CD LYS A 2 -3.302 -5.169 -8.732 1.00 32.34 C ATOM 30 CE LYS A 2 -4.591 -4.469 -8.329 1.00 2.30 C ATOM 31 NZ LYS A 2 -5.207 -3.741 -9.473 1.00 11.23 N ATOM 0 HA LYS A 2 -2.312 -6.469 -5.216 1.00 73.35 H new ATOM 0 HB2 LYS A 2 -1.015 -5.690 -7.858 1.00 64.22 H new ATOM 0 HB3 LYS A 2 -1.205 -7.343 -7.308 1.00 64.22 H new ATOM 0 HG2 LYS A 2 -3.147 -7.292 -8.460 1.00 62.30 H new ATOM 0 HG3 LYS A 2 -3.779 -6.436 -7.067 1.00 62.30 H new ATOM 0 HD2 LYS A 2 -2.467 -4.473 -8.650 1.00 32.34 H new ATOM 0 HD3 LYS A 2 -3.363 -5.472 -9.777 1.00 32.34 H new ATOM 0 HE2 LYS A 2 -5.298 -5.203 -7.943 1.00 2.30 H new ATOM 0 HE3 LYS A 2 -4.386 -3.768 -7.520 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 -6.083 -3.277 -9.158 1.00 11.23 H new ATOM 0 HZ2 LYS A 2 -4.543 -3.023 -9.826 1.00 11.23 H new ATOM 0 HZ3 LYS A 2 -5.426 -4.414 -10.235 1.00 11.23 H new ATOM 45 N TRP A 3 0.627 -5.032 -5.440 1.00 15.12 N ATOM 46 CA TRP A 3 1.995 -5.068 -4.936 1.00 50.34 C ATOM 47 C TRP A 3 2.748 -6.272 -5.491 1.00 52.25 C ATOM 48 O TRP A 3 3.356 -7.035 -4.742 1.00 44.43 O ATOM 49 CB TRP A 3 1.997 -5.110 -3.407 1.00 72.04 C ATOM 50 CG TRP A 3 1.302 -3.940 -2.780 1.00 0.40 C ATOM 51 CD1 TRP A 3 1.275 -2.656 -3.246 1.00 74.35 C ATOM 52 CD2 TRP A 3 0.536 -3.945 -1.570 1.00 64.32 C ATOM 53 NE1 TRP A 3 0.538 -1.864 -2.399 1.00 51.14 N ATOM 54 CE2 TRP A 3 0.073 -2.631 -1.364 1.00 5.11 C ATOM 55 CE3 TRP A 3 0.195 -4.933 -0.642 1.00 50.23 C ATOM 56 CZ2 TRP A 3 -0.711 -2.282 -0.268 1.00 3.32 C ATOM 57 CZ3 TRP A 3 -0.583 -4.584 0.445 1.00 31.53 C ATOM 58 CH2 TRP A 3 -1.030 -3.269 0.625 1.00 43.51 C ATOM 0 H TRP A 3 0.391 -4.187 -5.960 1.00 15.12 H new ATOM 0 HA TRP A 3 2.502 -4.162 -5.268 1.00 50.34 H new ATOM 0 HB2 TRP A 3 1.516 -6.030 -3.075 1.00 72.04 H new ATOM 0 HB3 TRP A 3 3.027 -5.144 -3.053 1.00 72.04 H new ATOM 0 HD1 TRP A 3 1.761 -2.314 -4.148 1.00 74.35 H new ATOM 0 HE1 TRP A 3 0.365 -0.866 -2.521 1.00 51.14 H new ATOM 0 HE3 TRP A 3 0.533 -5.950 -0.772 1.00 50.23 H new ATOM 0 HZ2 TRP A 3 -1.055 -1.268 -0.127 1.00 3.32 H new ATOM 0 HZ3 TRP A 3 -0.851 -5.339 1.169 1.00 31.53 H new ATOM 0 HH2 TRP A 3 -1.638 -3.029 1.485 1.00 43.51 H new ATOM 69 N GLY A 4 2.702 -6.437 -6.810 1.00 45.51 N ATOM 70 CA GLY A 4 3.385 -7.550 -7.442 1.00 72.44 C ATOM 71 C GLY A 4 4.790 -7.194 -7.884 1.00 44.11 C ATOM 72 O GLY A 4 5.383 -7.887 -8.711 1.00 74.13 O ATOM 0 H GLY A 4 2.204 -5.820 -7.451 1.00 45.51 H new ATOM 0 HA2 GLY A 4 3.428 -8.388 -6.746 1.00 72.44 H new ATOM 0 HA3 GLY A 4 2.809 -7.882 -8.306 1.00 72.44 H new ATOM 76 N TRP A 5 5.325 -6.110 -7.333 1.00 74.03 N ATOM 77 CA TRP A 5 6.669 -5.662 -7.677 1.00 43.12 C ATOM 78 C TRP A 5 7.721 -6.473 -6.929 1.00 4.34 C ATOM 79 O TRP A 5 8.574 -7.117 -7.541 1.00 23.24 O ATOM 80 CB TRP A 5 6.831 -4.175 -7.357 1.00 51.15 C ATOM 81 CG TRP A 5 5.770 -3.316 -7.976 1.00 14.35 C ATOM 82 CD1 TRP A 5 4.996 -3.621 -9.059 1.00 32.04 C ATOM 83 CD2 TRP A 5 5.367 -2.010 -7.548 1.00 5.13 C ATOM 84 NE1 TRP A 5 4.137 -2.583 -9.330 1.00 33.51 N ATOM 85 CE2 TRP A 5 4.344 -1.584 -8.417 1.00 2.40 C ATOM 86 CE3 TRP A 5 5.770 -1.160 -6.514 1.00 64.31 C ATOM 87 CZ2 TRP A 5 3.722 -0.345 -8.283 1.00 32.42 C ATOM 88 CZ3 TRP A 5 5.152 0.068 -6.382 1.00 51.44 C ATOM 89 CH2 TRP A 5 4.136 0.466 -7.262 1.00 43.30 C ATOM 0 H TRP A 5 4.848 -5.525 -6.646 1.00 74.03 H new ATOM 0 HA TRP A 5 6.813 -5.814 -8.747 1.00 43.12 H new ATOM 0 HB2 TRP A 5 6.813 -4.039 -6.276 1.00 51.15 H new ATOM 0 HB3 TRP A 5 7.808 -3.840 -7.705 1.00 51.15 H new ATOM 0 HD1 TRP A 5 5.051 -4.542 -9.620 1.00 32.04 H new ATOM 0 HE1 TRP A 5 3.456 -2.561 -10.089 1.00 33.51 H new ATOM 0 HE3 TRP A 5 6.551 -1.458 -5.830 1.00 64.31 H new ATOM 0 HZ2 TRP A 5 2.941 -0.035 -8.961 1.00 32.42 H new ATOM 0 HZ3 TRP A 5 5.457 0.733 -5.587 1.00 51.44 H new ATOM 0 HH2 TRP A 5 3.671 1.432 -7.131 1.00 43.30 H new ATOM 100 N LEU A 6 7.656 -6.437 -5.602 1.00 60.23 N ATOM 101 CA LEU A 6 8.604 -7.170 -4.770 1.00 12.24 C ATOM 102 C LEU A 6 8.370 -8.674 -4.872 1.00 52.44 C ATOM 103 O LEU A 6 9.288 -9.469 -4.676 1.00 72.34 O ATOM 104 CB LEU A 6 8.484 -6.722 -3.312 1.00 24.01 C ATOM 105 CG LEU A 6 7.095 -6.843 -2.684 1.00 65.11 C ATOM 106 CD1 LEU A 6 7.125 -7.802 -1.504 1.00 73.33 C ATOM 107 CD2 LEU A 6 6.585 -5.477 -2.250 1.00 42.33 C ATOM 0 H LEU A 6 6.957 -5.908 -5.080 1.00 60.23 H new ATOM 0 HA LEU A 6 9.610 -6.953 -5.130 1.00 12.24 H new ATOM 0 HB2 LEU A 6 9.183 -7.307 -2.714 1.00 24.01 H new ATOM 0 HB3 LEU A 6 8.801 -5.681 -3.245 1.00 24.01 H new ATOM 0 HG LEU A 6 6.412 -7.242 -3.434 1.00 65.11 H new ATOM 0 HD11 LEU A 6 6.128 -7.876 -1.070 1.00 73.33 H new ATOM 0 HD12 LEU A 6 7.447 -8.787 -1.843 1.00 73.33 H new ATOM 0 HD13 LEU A 6 7.822 -7.432 -0.752 1.00 73.33 H new ATOM 0 HD21 LEU A 6 5.595 -5.583 -1.805 1.00 42.33 H new ATOM 0 HD22 LEU A 6 7.269 -5.050 -1.517 1.00 42.33 H new ATOM 0 HD23 LEU A 6 6.525 -4.819 -3.117 1.00 42.33 H new ATOM 119 N ALA A 7 7.135 -9.055 -5.183 1.00 63.20 N ATOM 120 CA ALA A 7 6.782 -10.463 -5.316 1.00 73.03 C ATOM 121 C ALA A 7 7.484 -11.095 -6.513 1.00 45.31 C ATOM 122 O ALA A 7 7.731 -12.300 -6.534 1.00 63.53 O ATOM 123 CB ALA A 7 5.274 -10.618 -5.445 1.00 34.51 C ATOM 0 H ALA A 7 6.363 -8.409 -5.347 1.00 63.20 H new ATOM 0 HA ALA A 7 7.115 -10.982 -4.417 1.00 73.03 H new ATOM 0 HB1 ALA A 7 5.024 -11.674 -5.544 1.00 34.51 H new ATOM 0 HB2 ALA A 7 4.789 -10.212 -4.557 1.00 34.51 H new ATOM 0 HB3 ALA A 7 4.927 -10.079 -6.327 1.00 34.51 H new ATOM 129 N TRP A 8 7.803 -10.273 -7.507 1.00 21.41 N ATOM 130 CA TRP A 8 8.477 -10.753 -8.708 1.00 43.01 C ATOM 131 C TRP A 8 9.992 -10.673 -8.551 1.00 73.30 C ATOM 132 O TRP A 8 10.732 -11.417 -9.195 1.00 4.25 O ATOM 133 CB TRP A 8 8.035 -9.939 -9.925 1.00 72.24 C ATOM 134 CG TRP A 8 6.708 -10.367 -10.476 1.00 21.33 C ATOM 135 CD1 TRP A 8 5.642 -10.843 -9.767 1.00 71.23 C ATOM 136 CD2 TRP A 8 6.308 -10.360 -11.850 1.00 51.03 C ATOM 137 NE1 TRP A 8 4.603 -11.132 -10.619 1.00 30.32 N ATOM 138 CE2 TRP A 8 4.986 -10.844 -11.902 1.00 11.31 C ATOM 139 CE3 TRP A 8 6.937 -9.990 -13.042 1.00 75.02 C ATOM 140 CZ2 TRP A 8 4.285 -10.967 -13.099 1.00 31.25 C ATOM 141 CZ3 TRP A 8 6.240 -10.113 -14.229 1.00 74.41 C ATOM 142 CH2 TRP A 8 4.925 -10.598 -14.250 1.00 51.23 C ATOM 0 H TRP A 8 7.606 -9.272 -7.505 1.00 21.41 H new ATOM 0 HA TRP A 8 8.200 -11.797 -8.857 1.00 43.01 H new ATOM 0 HB2 TRP A 8 7.983 -8.886 -9.649 1.00 72.24 H new ATOM 0 HB3 TRP A 8 8.790 -10.027 -10.706 1.00 72.24 H new ATOM 0 HD1 TRP A 8 5.619 -10.973 -8.695 1.00 71.23 H new ATOM 0 HE1 TRP A 8 3.694 -11.501 -10.341 1.00 30.32 H new ATOM 0 HE3 TRP A 8 7.950 -9.615 -13.036 1.00 75.02 H new ATOM 0 HZ2 TRP A 8 3.272 -11.341 -13.118 1.00 31.25 H new ATOM 0 HZ3 TRP A 8 6.717 -9.831 -15.156 1.00 74.41 H new ATOM 0 HH2 TRP A 8 4.407 -10.682 -15.194 1.00 51.23 H new ATOM 153 N VAL A 9 10.446 -9.767 -7.691 1.00 65.04 N ATOM 154 CA VAL A 9 11.873 -9.592 -7.449 1.00 44.51 C ATOM 155 C VAL A 9 12.448 -10.771 -6.672 1.00 41.15 C ATOM 156 O VAL A 9 13.575 -11.201 -6.921 1.00 34.05 O ATOM 157 CB VAL A 9 12.155 -8.292 -6.671 1.00 30.51 C ATOM 158 CG1 VAL A 9 13.645 -8.143 -6.401 1.00 74.45 C ATOM 159 CG2 VAL A 9 11.620 -7.089 -7.432 1.00 75.22 C ATOM 0 H VAL A 9 9.847 -9.143 -7.151 1.00 65.04 H new ATOM 0 HA VAL A 9 12.355 -9.535 -8.425 1.00 44.51 H new ATOM 0 HB VAL A 9 11.640 -8.345 -5.712 1.00 30.51 H new ATOM 0 HG11 VAL A 9 13.824 -7.219 -5.851 1.00 74.45 H new ATOM 0 HG12 VAL A 9 13.994 -8.990 -5.811 1.00 74.45 H new ATOM 0 HG13 VAL A 9 14.185 -8.112 -7.347 1.00 74.45 H new ATOM 0 HG21 VAL A 9 11.828 -6.180 -6.868 1.00 75.22 H new ATOM 0 HG22 VAL A 9 12.104 -7.030 -8.407 1.00 75.22 H new ATOM 0 HG23 VAL A 9 10.544 -7.194 -7.568 1.00 75.22 H new ATOM 169 N ASP A 10 11.666 -11.290 -5.732 1.00 45.01 N ATOM 170 CA ASP A 10 12.097 -12.422 -4.919 1.00 54.32 C ATOM 171 C ASP A 10 12.586 -13.568 -5.799 1.00 12.10 C ATOM 172 O ASP A 10 13.739 -13.993 -5.723 1.00 52.20 O ATOM 173 CB ASP A 10 10.951 -12.901 -4.027 1.00 14.44 C ATOM 174 CG ASP A 10 11.167 -12.549 -2.568 1.00 24.32 C ATOM 175 OD1 ASP A 10 12.278 -12.801 -2.056 1.00 61.11 O ATOM 176 OD2 ASP A 10 10.226 -12.023 -1.938 1.00 31.44 O ATOM 0 H ASP A 10 10.731 -10.945 -5.514 1.00 45.01 H new ATOM 0 HA ASP A 10 12.924 -12.093 -4.290 1.00 54.32 H new ATOM 0 HB2 ASP A 10 10.017 -12.457 -4.371 1.00 14.44 H new ATOM 0 HB3 ASP A 10 10.845 -13.981 -4.125 1.00 14.44 H new ATOM 181 N PRO A 11 11.689 -14.082 -6.654 1.00 23.31 N ATOM 182 CA PRO A 11 12.007 -15.187 -7.564 1.00 53.31 C ATOM 183 C PRO A 11 12.968 -14.767 -8.671 1.00 71.42 C ATOM 184 O PRO A 11 13.463 -15.604 -9.426 1.00 12.10 O ATOM 185 CB PRO A 11 10.645 -15.564 -8.153 1.00 11.32 C ATOM 186 CG PRO A 11 9.829 -14.322 -8.046 1.00 1.22 C ATOM 187 CD PRO A 11 10.297 -13.625 -6.798 1.00 60.11 C ATOM 0 HA PRO A 11 12.507 -16.008 -7.050 1.00 53.31 H new ATOM 0 HB2 PRO A 11 10.738 -15.888 -9.189 1.00 11.32 H new ATOM 0 HB3 PRO A 11 10.189 -16.386 -7.601 1.00 11.32 H new ATOM 0 HG2 PRO A 11 9.967 -13.688 -8.922 1.00 1.22 H new ATOM 0 HG3 PRO A 11 8.766 -14.557 -7.986 1.00 1.22 H new ATOM 0 HD2 PRO A 11 10.238 -12.541 -6.897 1.00 60.11 H new ATOM 0 HD3 PRO A 11 9.692 -13.900 -5.934 1.00 60.11 H new ATOM 195 N ALA A 12 13.228 -13.467 -8.762 1.00 20.33 N ATOM 196 CA ALA A 12 14.132 -12.938 -9.775 1.00 42.10 C ATOM 197 C ALA A 12 15.583 -13.267 -9.442 1.00 4.12 C ATOM 198 O ALA A 12 16.281 -13.908 -10.228 1.00 41.00 O ATOM 199 CB ALA A 12 13.948 -11.434 -9.913 1.00 1.24 C ATOM 0 H ALA A 12 12.825 -12.761 -8.146 1.00 20.33 H new ATOM 0 HA ALA A 12 13.889 -13.412 -10.726 1.00 42.10 H new ATOM 0 HB1 ALA A 12 14.630 -11.052 -10.673 1.00 1.24 H new ATOM 0 HB2 ALA A 12 12.920 -11.219 -10.206 1.00 1.24 H new ATOM 0 HB3 ALA A 12 14.162 -10.952 -8.959 1.00 1.24 H new ATOM 205 N TYR A 13 16.032 -12.824 -8.273 1.00 11.33 N ATOM 206 CA TYR A 13 17.402 -13.069 -7.837 1.00 53.40 C ATOM 207 C TYR A 13 17.746 -14.552 -7.931 1.00 45.33 C ATOM 208 O TYR A 13 18.721 -14.933 -8.579 1.00 32.11 O ATOM 209 CB TYR A 13 17.598 -12.578 -6.402 1.00 31.25 C ATOM 210 CG TYR A 13 17.823 -11.087 -6.297 1.00 13.35 C ATOM 211 CD1 TYR A 13 16.813 -10.188 -6.616 1.00 51.42 C ATOM 212 CD2 TYR A 13 19.045 -10.577 -5.877 1.00 1.45 C ATOM 213 CE1 TYR A 13 17.014 -8.824 -6.522 1.00 63.25 C ATOM 214 CE2 TYR A 13 19.255 -9.215 -5.778 1.00 40.44 C ATOM 215 CZ TYR A 13 18.237 -8.343 -6.103 1.00 11.41 C ATOM 216 OH TYR A 13 18.441 -6.985 -6.007 1.00 20.22 O ATOM 0 H TYR A 13 15.467 -12.293 -7.610 1.00 11.33 H new ATOM 0 HA TYR A 13 18.071 -12.517 -8.497 1.00 53.40 H new ATOM 0 HB2 TYR A 13 16.722 -12.847 -5.812 1.00 31.25 H new ATOM 0 HB3 TYR A 13 18.450 -13.097 -5.963 1.00 31.25 H new ATOM 0 HD1 TYR A 13 15.854 -10.562 -6.943 1.00 51.42 H new ATOM 0 HD2 TYR A 13 19.845 -11.257 -5.623 1.00 1.45 H new ATOM 0 HE1 TYR A 13 16.218 -8.139 -6.775 1.00 63.25 H new ATOM 0 HE2 TYR A 13 20.211 -8.835 -5.448 1.00 40.44 H new ATOM 0 HH TYR A 13 19.354 -6.813 -5.697 1.00 20.22 H new ATOM 226 N GLU A 14 16.939 -15.383 -7.280 1.00 54.04 N ATOM 227 CA GLU A 14 17.158 -16.825 -7.290 1.00 51.54 C ATOM 228 C GLU A 14 17.287 -17.345 -8.719 1.00 21.31 C ATOM 229 O GLU A 14 18.053 -18.271 -8.987 1.00 45.23 O ATOM 230 CB GLU A 14 16.011 -17.542 -6.576 1.00 32.20 C ATOM 231 CG GLU A 14 15.991 -17.313 -5.074 1.00 70.10 C ATOM 232 CD GLU A 14 16.907 -18.263 -4.327 1.00 2.31 C ATOM 233 OE1 GLU A 14 16.707 -19.490 -4.439 1.00 32.44 O ATOM 234 OE2 GLU A 14 17.824 -17.779 -3.631 1.00 11.22 O ATOM 0 H GLU A 14 16.128 -15.083 -6.739 1.00 54.04 H new ATOM 0 HA GLU A 14 18.089 -17.030 -6.762 1.00 51.54 H new ATOM 0 HB2 GLU A 14 15.064 -17.206 -6.999 1.00 32.20 H new ATOM 0 HB3 GLU A 14 16.085 -18.612 -6.771 1.00 32.20 H new ATOM 0 HG2 GLU A 14 16.289 -16.286 -4.863 1.00 70.10 H new ATOM 0 HG3 GLU A 14 14.972 -17.432 -4.706 1.00 70.10 H new ATOM 241 N PHE A 15 16.532 -16.744 -9.632 1.00 75.31 N ATOM 242 CA PHE A 15 16.559 -17.148 -11.033 1.00 45.52 C ATOM 243 C PHE A 15 17.864 -16.718 -11.697 1.00 5.31 C ATOM 244 O PHE A 15 18.526 -17.514 -12.364 1.00 33.34 O ATOM 245 CB PHE A 15 15.370 -16.545 -11.783 1.00 51.42 C ATOM 246 CG PHE A 15 15.128 -17.172 -13.126 1.00 52.13 C ATOM 247 CD1 PHE A 15 15.115 -18.550 -13.270 1.00 3.02 C ATOM 248 CD2 PHE A 15 14.912 -16.384 -14.245 1.00 40.41 C ATOM 249 CE1 PHE A 15 14.894 -19.130 -14.505 1.00 14.43 C ATOM 250 CE2 PHE A 15 14.689 -16.958 -15.483 1.00 3.44 C ATOM 251 CZ PHE A 15 14.679 -18.333 -15.612 1.00 40.42 C ATOM 0 H PHE A 15 15.894 -15.975 -9.427 1.00 75.31 H new ATOM 0 HA PHE A 15 16.491 -18.235 -11.073 1.00 45.52 H new ATOM 0 HB2 PHE A 15 14.473 -16.654 -11.173 1.00 51.42 H new ATOM 0 HB3 PHE A 15 15.538 -15.476 -11.915 1.00 51.42 H new ATOM 0 HD1 PHE A 15 15.279 -19.178 -12.407 1.00 3.02 H new ATOM 0 HD2 PHE A 15 14.918 -15.308 -14.149 1.00 40.41 H new ATOM 0 HE1 PHE A 15 14.889 -20.205 -14.604 1.00 14.43 H new ATOM 0 HE2 PHE A 15 14.523 -16.332 -16.347 1.00 3.44 H new ATOM 0 HZ PHE A 15 14.503 -18.784 -16.577 1.00 40.42 H new ATOM 261 N ILE A 16 18.228 -15.453 -11.510 1.00 31.42 N ATOM 262 CA ILE A 16 19.453 -14.918 -12.089 1.00 43.44 C ATOM 263 C ILE A 16 20.684 -15.594 -11.496 1.00 20.43 C ATOM 264 O ILE A 16 21.738 -15.659 -12.129 1.00 53.44 O ATOM 265 CB ILE A 16 19.562 -13.397 -11.870 1.00 53.02 C ATOM 266 CG1 ILE A 16 18.357 -12.684 -12.487 1.00 15.34 C ATOM 267 CG2 ILE A 16 20.858 -12.867 -12.464 1.00 63.32 C ATOM 268 CD1 ILE A 16 18.190 -12.947 -13.967 1.00 24.22 C ATOM 0 H ILE A 16 17.691 -14.780 -10.962 1.00 31.42 H new ATOM 0 HA ILE A 16 19.410 -15.122 -13.159 1.00 43.44 H new ATOM 0 HB ILE A 16 19.569 -13.199 -10.798 1.00 53.02 H new ATOM 0 HG12 ILE A 16 17.453 -13.000 -11.966 1.00 15.34 H new ATOM 0 HG13 ILE A 16 18.459 -11.611 -12.327 1.00 15.34 H new ATOM 0 HG21 ILE A 16 20.920 -11.791 -12.301 1.00 63.32 H new ATOM 0 HG22 ILE A 16 21.705 -13.356 -11.983 1.00 63.32 H new ATOM 0 HG23 ILE A 16 20.879 -13.074 -13.534 1.00 63.32 H new ATOM 0 HD11 ILE A 16 17.316 -12.410 -14.336 1.00 24.22 H new ATOM 0 HD12 ILE A 16 19.078 -12.605 -14.500 1.00 24.22 H new ATOM 0 HD13 ILE A 16 18.056 -14.016 -14.134 1.00 24.22 H new ATOM 280 N LYS A 17 20.543 -16.100 -10.275 1.00 62.42 N ATOM 281 CA LYS A 17 21.642 -16.776 -9.595 1.00 73.21 C ATOM 282 C LYS A 17 22.176 -17.929 -10.438 1.00 64.43 C ATOM 283 O LYS A 17 23.333 -18.325 -10.304 1.00 24.45 O ATOM 284 CB LYS A 17 21.181 -17.298 -8.232 1.00 42.11 C ATOM 285 CG LYS A 17 21.115 -16.223 -7.161 1.00 34.55 C ATOM 286 CD LYS A 17 22.465 -16.013 -6.497 1.00 63.21 C ATOM 287 CE LYS A 17 22.873 -14.548 -6.515 1.00 41.12 C ATOM 288 NZ LYS A 17 24.014 -14.278 -5.597 1.00 31.31 N ATOM 0 H LYS A 17 19.678 -16.055 -9.736 1.00 62.42 H new ATOM 0 HA LYS A 17 22.445 -16.054 -9.448 1.00 73.21 H new ATOM 0 HB2 LYS A 17 20.196 -17.752 -8.340 1.00 42.11 H new ATOM 0 HB3 LYS A 17 21.861 -18.085 -7.904 1.00 42.11 H new ATOM 0 HG2 LYS A 17 20.777 -15.286 -7.605 1.00 34.55 H new ATOM 0 HG3 LYS A 17 20.378 -16.503 -6.408 1.00 34.55 H new ATOM 0 HD2 LYS A 17 22.424 -16.368 -5.467 1.00 63.21 H new ATOM 0 HD3 LYS A 17 23.220 -16.609 -7.010 1.00 63.21 H new ATOM 0 HE2 LYS A 17 23.148 -14.260 -7.530 1.00 41.12 H new ATOM 0 HE3 LYS A 17 22.022 -13.931 -6.228 1.00 41.12 H new ATOM 0 HZ1 LYS A 17 24.262 -13.269 -5.638 1.00 31.31 H new ATOM 0 HZ2 LYS A 17 23.744 -14.529 -4.624 1.00 31.31 H new ATOM 0 HZ3 LYS A 17 24.835 -14.848 -5.886 1.00 31.31 H new ATOM 302 N GLY A 18 21.326 -18.464 -11.310 1.00 0.42 N ATOM 303 CA GLY A 18 21.732 -19.565 -12.163 1.00 23.11 C ATOM 304 C GLY A 18 21.428 -19.308 -13.626 1.00 23.35 C ATOM 305 O GLY A 18 22.327 -19.326 -14.467 1.00 23.35 O ATOM 0 H GLY A 18 20.363 -18.154 -11.440 1.00 0.42 H new ATOM 0 HA2 GLY A 18 22.801 -19.739 -12.042 1.00 23.11 H new ATOM 0 HA3 GLY A 18 21.223 -20.475 -11.844 1.00 23.11 H new ATOM 309 N PHE A 19 20.157 -19.070 -13.931 1.00 61.01 N ATOM 310 CA PHE A 19 19.736 -18.811 -15.303 1.00 61.20 C ATOM 311 C PHE A 19 20.558 -17.684 -15.921 1.00 1.44 C ATOM 312 O PHE A 19 20.762 -17.641 -17.133 1.00 73.31 O ATOM 313 CB PHE A 19 18.249 -18.455 -15.344 1.00 13.31 C ATOM 314 CG PHE A 19 17.792 -17.941 -16.679 1.00 51.23 C ATOM 315 CD1 PHE A 19 17.858 -16.589 -16.976 1.00 31.02 C ATOM 316 CD2 PHE A 19 17.296 -18.810 -17.638 1.00 1.30 C ATOM 317 CE1 PHE A 19 17.439 -16.113 -18.204 1.00 13.11 C ATOM 318 CE2 PHE A 19 16.876 -18.340 -18.868 1.00 11.52 C ATOM 319 CZ PHE A 19 16.946 -16.989 -19.151 1.00 21.43 C ATOM 0 H PHE A 19 19.401 -19.051 -13.247 1.00 61.01 H new ATOM 0 HA PHE A 19 19.901 -19.718 -15.884 1.00 61.20 H new ATOM 0 HB2 PHE A 19 17.665 -19.338 -15.084 1.00 13.31 H new ATOM 0 HB3 PHE A 19 18.043 -17.702 -14.584 1.00 13.31 H new ATOM 0 HD1 PHE A 19 18.241 -15.899 -16.239 1.00 31.02 H new ATOM 0 HD2 PHE A 19 17.237 -19.866 -17.422 1.00 1.30 H new ATOM 0 HE1 PHE A 19 17.497 -15.057 -18.423 1.00 13.11 H new ATOM 0 HE2 PHE A 19 16.493 -19.028 -19.607 1.00 11.52 H new ATOM 0 HZ PHE A 19 16.616 -16.619 -20.111 1.00 21.43 H new