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 -1.993 -3.487 -2.660 1.00 32.33 N ATOM 24 CA LYS A 2 -1.163 -4.528 -2.065 1.00 71.34 C ATOM 25 C LYS A 2 0.301 -4.344 -2.452 1.00 11.32 C ATOM 26 O LYS A 2 1.202 -4.700 -1.693 1.00 63.31 O ATOM 27 CB LYS A 2 -1.648 -5.911 -2.508 1.00 41.31 C ATOM 28 CG LYS A 2 -1.813 -6.045 -4.012 1.00 43.41 C ATOM 29 CD LYS A 2 -3.271 -6.220 -4.400 1.00 14.41 C ATOM 30 CE LYS A 2 -3.442 -6.288 -5.910 1.00 34.03 C ATOM 31 NZ LYS A 2 -4.698 -6.990 -6.294 1.00 70.14 N ATOM 0 HA LYS A 2 -1.247 -4.450 -0.981 1.00 71.34 H new ATOM 0 HB2 LYS A 2 -0.940 -6.664 -2.160 1.00 41.31 H new ATOM 0 HB3 LYS A 2 -2.602 -6.124 -2.026 1.00 41.31 H new ATOM 0 HG2 LYS A 2 -1.409 -5.160 -4.503 1.00 43.41 H new ATOM 0 HG3 LYS A 2 -1.236 -6.899 -4.367 1.00 43.41 H new ATOM 0 HD2 LYS A 2 -3.662 -7.131 -3.947 1.00 14.41 H new ATOM 0 HD3 LYS A 2 -3.856 -5.390 -4.004 1.00 14.41 H new ATOM 0 HE2 LYS A 2 -3.450 -5.278 -6.321 1.00 34.03 H new ATOM 0 HE3 LYS A 2 -2.588 -6.804 -6.349 1.00 34.03 H new ATOM 0 HZ1 LYS A 2 -4.778 -7.016 -7.331 1.00 70.14 H new ATOM 0 HZ2 LYS A 2 -4.680 -7.962 -5.924 1.00 70.14 H new ATOM 0 HZ3 LYS A 2 -5.514 -6.483 -5.896 1.00 70.14 H new ATOM 45 N TRP A 3 0.530 -3.784 -3.634 1.00 54.30 N ATOM 46 CA TRP A 3 1.885 -3.551 -4.120 1.00 0.53 C ATOM 47 C TRP A 3 2.678 -4.852 -4.167 1.00 11.03 C ATOM 48 O TRP A 3 3.794 -4.929 -3.655 1.00 41.44 O ATOM 49 CB TRP A 3 2.601 -2.535 -3.228 1.00 13.23 C ATOM 50 CG TRP A 3 2.085 -1.137 -3.388 1.00 4.42 C ATOM 51 CD1 TRP A 3 1.540 -0.588 -4.513 1.00 42.14 C ATOM 52 CD2 TRP A 3 2.069 -0.110 -2.390 1.00 50.21 C ATOM 53 NE1 TRP A 3 1.186 0.718 -4.275 1.00 40.35 N ATOM 54 CE2 TRP A 3 1.499 1.035 -2.980 1.00 41.32 C ATOM 55 CE3 TRP A 3 2.478 -0.047 -1.055 1.00 41.24 C ATOM 56 CZ2 TRP A 3 1.331 2.227 -2.281 1.00 12.34 C ATOM 57 CZ3 TRP A 3 2.311 1.137 -0.363 1.00 14.04 C ATOM 58 CH2 TRP A 3 1.740 2.261 -0.975 1.00 64.34 C ATOM 0 H TRP A 3 -0.205 -3.483 -4.274 1.00 54.30 H new ATOM 0 HA TRP A 3 1.818 -3.152 -5.132 1.00 0.53 H new ATOM 0 HB2 TRP A 3 2.494 -2.837 -2.186 1.00 13.23 H new ATOM 0 HB3 TRP A 3 3.667 -2.550 -3.456 1.00 13.23 H new ATOM 0 HD1 TRP A 3 1.407 -1.104 -5.452 1.00 42.14 H new ATOM 0 HE1 TRP A 3 0.759 1.349 -4.953 1.00 40.35 H new ATOM 0 HE3 TRP A 3 2.917 -0.908 -0.573 1.00 41.24 H new ATOM 0 HZ2 TRP A 3 0.893 3.095 -2.752 1.00 12.34 H new ATOM 0 HZ3 TRP A 3 2.626 1.197 0.668 1.00 14.04 H new ATOM 0 HH2 TRP A 3 1.620 3.171 -0.406 1.00 64.34 H new ATOM 69 N GLY A 4 2.093 -5.874 -4.784 1.00 64.32 N ATOM 70 CA GLY A 4 2.761 -7.159 -4.886 1.00 53.02 C ATOM 71 C GLY A 4 3.557 -7.299 -6.169 1.00 12.44 C ATOM 72 O GLY A 4 3.902 -8.408 -6.575 1.00 33.20 O ATOM 0 H GLY A 4 1.169 -5.835 -5.215 1.00 64.32 H new ATOM 0 HA2 GLY A 4 3.427 -7.287 -4.033 1.00 53.02 H new ATOM 0 HA3 GLY A 4 2.019 -7.956 -4.834 1.00 53.02 H new ATOM 76 N TRP A 5 3.848 -6.172 -6.808 1.00 14.52 N ATOM 77 CA TRP A 5 4.607 -6.173 -8.053 1.00 72.43 C ATOM 78 C TRP A 5 6.100 -6.316 -7.780 1.00 41.13 C ATOM 79 O TRP A 5 6.740 -7.259 -8.248 1.00 53.22 O ATOM 80 CB TRP A 5 4.340 -4.889 -8.839 1.00 53.23 C ATOM 81 CG TRP A 5 2.882 -4.620 -9.061 1.00 71.41 C ATOM 82 CD1 TRP A 5 1.867 -5.534 -9.032 1.00 52.54 C ATOM 83 CD2 TRP A 5 2.278 -3.354 -9.347 1.00 75.53 C ATOM 84 NE1 TRP A 5 0.668 -4.911 -9.284 1.00 34.44 N ATOM 85 CE2 TRP A 5 0.892 -3.574 -9.479 1.00 64.42 C ATOM 86 CE3 TRP A 5 2.771 -2.056 -9.503 1.00 30.41 C ATOM 87 CZ2 TRP A 5 -0.001 -2.544 -9.760 1.00 71.33 C ATOM 88 CZ3 TRP A 5 1.883 -1.035 -9.782 1.00 71.21 C ATOM 89 CH2 TRP A 5 0.510 -1.283 -9.908 1.00 34.42 C ATOM 0 H TRP A 5 3.570 -5.246 -6.485 1.00 14.52 H new ATOM 0 HA TRP A 5 4.282 -7.027 -8.647 1.00 72.43 H new ATOM 0 HB2 TRP A 5 4.780 -4.047 -8.305 1.00 53.23 H new ATOM 0 HB3 TRP A 5 4.842 -4.952 -9.805 1.00 53.23 H new ATOM 0 HD1 TRP A 5 1.989 -6.590 -8.840 1.00 52.54 H new ATOM 0 HE1 TRP A 5 -0.242 -5.370 -9.320 1.00 34.44 H new ATOM 0 HE3 TRP A 5 3.828 -1.854 -9.407 1.00 30.41 H new ATOM 0 HZ2 TRP A 5 -1.060 -2.733 -9.858 1.00 71.33 H new ATOM 0 HZ3 TRP A 5 2.254 -0.028 -9.905 1.00 71.21 H new ATOM 0 HH2 TRP A 5 -0.158 -0.463 -10.126 1.00 34.42 H new ATOM 100 N LEU A 6 6.651 -5.375 -7.021 1.00 35.22 N ATOM 101 CA LEU A 6 8.070 -5.396 -6.685 1.00 61.41 C ATOM 102 C LEU A 6 8.417 -6.633 -5.862 1.00 15.10 C ATOM 103 O LEU A 6 9.552 -7.106 -5.883 1.00 22.33 O ATOM 104 CB LEU A 6 8.451 -4.132 -5.912 1.00 75.34 C ATOM 105 CG LEU A 6 7.526 -3.749 -4.756 1.00 41.54 C ATOM 106 CD1 LEU A 6 8.232 -3.940 -3.423 1.00 13.42 C ATOM 107 CD2 LEU A 6 7.050 -2.311 -4.909 1.00 31.32 C ATOM 0 H LEU A 6 6.136 -4.588 -6.627 1.00 35.22 H new ATOM 0 HA LEU A 6 8.637 -5.430 -7.615 1.00 61.41 H new ATOM 0 HB2 LEU A 6 9.459 -4.261 -5.517 1.00 75.34 H new ATOM 0 HB3 LEU A 6 8.488 -3.298 -6.613 1.00 75.34 H new ATOM 0 HG LEU A 6 6.655 -4.404 -4.779 1.00 41.54 H new ATOM 0 HD11 LEU A 6 7.559 -3.663 -2.612 1.00 13.42 H new ATOM 0 HD12 LEU A 6 8.523 -4.984 -3.312 1.00 13.42 H new ATOM 0 HD13 LEU A 6 9.121 -3.310 -3.388 1.00 13.42 H new ATOM 0 HD21 LEU A 6 6.393 -2.055 -4.078 1.00 31.32 H new ATOM 0 HD22 LEU A 6 7.910 -1.641 -4.911 1.00 31.32 H new ATOM 0 HD23 LEU A 6 6.506 -2.206 -5.848 1.00 31.32 H new ATOM 119 N ALA A 7 7.429 -7.152 -5.140 1.00 22.33 N ATOM 120 CA ALA A 7 7.628 -8.336 -4.313 1.00 64.32 C ATOM 121 C ALA A 7 7.921 -9.562 -5.172 1.00 30.24 C ATOM 122 O ALA A 7 8.619 -10.480 -4.741 1.00 62.24 O ATOM 123 CB ALA A 7 6.408 -8.581 -3.439 1.00 34.03 C ATOM 0 H ALA A 7 6.483 -6.771 -5.111 1.00 22.33 H new ATOM 0 HA ALA A 7 8.491 -8.160 -3.671 1.00 64.32 H new ATOM 0 HB1 ALA A 7 6.571 -9.468 -2.827 1.00 34.03 H new ATOM 0 HB2 ALA A 7 6.245 -7.719 -2.792 1.00 34.03 H new ATOM 0 HB3 ALA A 7 5.532 -8.732 -4.070 1.00 34.03 H new ATOM 129 N TRP A 8 7.383 -9.570 -6.386 1.00 34.45 N ATOM 130 CA TRP A 8 7.586 -10.685 -7.304 1.00 71.00 C ATOM 131 C TRP A 8 8.817 -10.456 -8.174 1.00 21.13 C ATOM 132 O TRP A 8 9.444 -11.407 -8.642 1.00 53.43 O ATOM 133 CB TRP A 8 6.351 -10.877 -8.187 1.00 25.15 C ATOM 134 CG TRP A 8 5.227 -11.582 -7.490 1.00 1.11 C ATOM 135 CD1 TRP A 8 4.755 -11.330 -6.233 1.00 65.21 C ATOM 136 CD2 TRP A 8 4.435 -12.655 -8.010 1.00 62.22 C ATOM 137 NE1 TRP A 8 3.718 -12.182 -5.941 1.00 30.41 N ATOM 138 CE2 TRP A 8 3.501 -13.004 -7.015 1.00 64.40 C ATOM 139 CE3 TRP A 8 4.422 -13.354 -9.220 1.00 44.35 C ATOM 140 CZ2 TRP A 8 2.568 -14.022 -7.195 1.00 12.42 C ATOM 141 CZ3 TRP A 8 3.495 -14.363 -9.397 1.00 64.22 C ATOM 142 CH2 TRP A 8 2.578 -14.689 -8.389 1.00 60.04 C ATOM 0 H TRP A 8 6.803 -8.818 -6.758 1.00 34.45 H new ATOM 0 HA TRP A 8 7.745 -11.586 -6.712 1.00 71.00 H new ATOM 0 HB2 TRP A 8 6.003 -9.902 -8.529 1.00 25.15 H new ATOM 0 HB3 TRP A 8 6.632 -11.445 -9.074 1.00 25.15 H new ATOM 0 HD1 TRP A 8 5.141 -10.572 -5.567 1.00 65.21 H new ATOM 0 HE1 TRP A 8 3.194 -12.200 -5.066 1.00 30.41 H new ATOM 0 HE3 TRP A 8 5.124 -13.110 -10.003 1.00 44.35 H new ATOM 0 HZ2 TRP A 8 1.861 -14.276 -6.419 1.00 12.42 H new ATOM 0 HZ3 TRP A 8 3.477 -14.910 -10.328 1.00 64.22 H new ATOM 0 HH2 TRP A 8 1.865 -15.482 -8.558 1.00 60.04 H new ATOM 153 N VAL A 9 9.159 -9.189 -8.386 1.00 25.32 N ATOM 154 CA VAL A 9 10.317 -8.836 -9.198 1.00 63.05 C ATOM 155 C VAL A 9 11.607 -8.943 -8.393 1.00 3.30 C ATOM 156 O VAL A 9 12.684 -9.157 -8.951 1.00 34.32 O ATOM 157 CB VAL A 9 10.193 -7.408 -9.761 1.00 42.34 C ATOM 158 CG1 VAL A 9 11.422 -7.049 -10.582 1.00 42.55 C ATOM 159 CG2 VAL A 9 8.927 -7.272 -10.594 1.00 3.20 C ATOM 0 H VAL A 9 8.651 -8.390 -8.007 1.00 25.32 H new ATOM 0 HA VAL A 9 10.350 -9.544 -10.026 1.00 63.05 H new ATOM 0 HB VAL A 9 10.128 -6.711 -8.925 1.00 42.34 H new ATOM 0 HG11 VAL A 9 11.316 -6.037 -10.972 1.00 42.55 H new ATOM 0 HG12 VAL A 9 12.310 -7.104 -9.952 1.00 42.55 H new ATOM 0 HG13 VAL A 9 11.522 -7.748 -11.412 1.00 42.55 H new ATOM 0 HG21 VAL A 9 8.855 -6.257 -10.984 1.00 3.20 H new ATOM 0 HG22 VAL A 9 8.960 -7.978 -11.424 1.00 3.20 H new ATOM 0 HG23 VAL A 9 8.058 -7.484 -9.972 1.00 3.20 H new ATOM 169 N ASP A 10 11.491 -8.792 -7.078 1.00 43.02 N ATOM 170 CA ASP A 10 12.648 -8.873 -6.194 1.00 44.03 C ATOM 171 C ASP A 10 13.403 -10.181 -6.406 1.00 64.51 C ATOM 172 O ASP A 10 14.579 -10.196 -6.771 1.00 61.14 O ATOM 173 CB ASP A 10 12.211 -8.753 -4.734 1.00 14.02 C ATOM 174 CG ASP A 10 12.695 -7.470 -4.088 1.00 22.04 C ATOM 175 OD1 ASP A 10 12.391 -6.384 -4.624 1.00 4.42 O ATOM 176 OD2 ASP A 10 13.378 -7.552 -3.045 1.00 74.32 O ATOM 0 H ASP A 10 10.607 -8.613 -6.601 1.00 43.02 H new ATOM 0 HA ASP A 10 13.316 -8.046 -6.434 1.00 44.03 H new ATOM 0 HB2 ASP A 10 11.123 -8.796 -4.679 1.00 14.02 H new ATOM 0 HB3 ASP A 10 12.593 -9.606 -4.172 1.00 14.02 H new ATOM 181 N PRO A 11 12.714 -11.308 -6.171 1.00 0.33 N ATOM 182 CA PRO A 11 13.300 -12.642 -6.329 1.00 31.13 C ATOM 183 C PRO A 11 13.561 -12.991 -7.790 1.00 23.22 C ATOM 184 O PRO A 11 14.389 -13.849 -8.094 1.00 64.12 O ATOM 185 CB PRO A 11 12.234 -13.569 -5.740 1.00 31.53 C ATOM 186 CG PRO A 11 10.956 -12.819 -5.886 1.00 53.54 C ATOM 187 CD PRO A 11 11.309 -11.365 -5.733 1.00 23.11 C ATOM 0 HA PRO A 11 14.271 -12.721 -5.840 1.00 31.13 H new ATOM 0 HB2 PRO A 11 12.198 -14.519 -6.273 1.00 31.53 H new ATOM 0 HB3 PRO A 11 12.442 -13.797 -4.695 1.00 31.53 H new ATOM 0 HG2 PRO A 11 10.500 -13.010 -6.858 1.00 53.54 H new ATOM 0 HG3 PRO A 11 10.234 -13.127 -5.130 1.00 53.54 H new ATOM 0 HD2 PRO A 11 10.671 -10.730 -6.347 1.00 23.11 H new ATOM 0 HD3 PRO A 11 11.195 -11.030 -4.702 1.00 23.11 H new ATOM 195 N ALA A 12 12.850 -12.320 -8.690 1.00 60.41 N ATOM 196 CA ALA A 12 13.007 -12.558 -10.119 1.00 64.45 C ATOM 197 C ALA A 12 14.366 -12.071 -10.611 1.00 1.41 C ATOM 198 O ALA A 12 15.128 -12.828 -11.213 1.00 53.21 O ATOM 199 CB ALA A 12 11.888 -11.878 -10.894 1.00 65.11 C ATOM 0 H ALA A 12 12.160 -11.607 -8.454 1.00 60.41 H new ATOM 0 HA ALA A 12 12.952 -13.633 -10.291 1.00 64.45 H new ATOM 0 HB1 ALA A 12 12.018 -12.064 -11.960 1.00 65.11 H new ATOM 0 HB2 ALA A 12 10.927 -12.277 -10.571 1.00 65.11 H new ATOM 0 HB3 ALA A 12 11.916 -10.804 -10.707 1.00 65.11 H new ATOM 205 N TYR A 13 14.663 -10.802 -10.351 1.00 63.41 N ATOM 206 CA TYR A 13 15.929 -10.213 -10.770 1.00 44.20 C ATOM 207 C TYR A 13 17.109 -10.990 -10.194 1.00 42.12 C ATOM 208 O TYR A 13 18.035 -11.359 -10.916 1.00 55.04 O ATOM 209 CB TYR A 13 16.005 -8.750 -10.331 1.00 12.44 C ATOM 210 CG TYR A 13 16.608 -7.835 -11.373 1.00 14.33 C ATOM 211 CD1 TYR A 13 17.973 -7.848 -11.631 1.00 10.04 C ATOM 212 CD2 TYR A 13 15.812 -6.957 -12.098 1.00 45.45 C ATOM 213 CE1 TYR A 13 18.528 -7.014 -12.581 1.00 44.52 C ATOM 214 CE2 TYR A 13 16.359 -6.120 -13.052 1.00 0.31 C ATOM 215 CZ TYR A 13 17.717 -6.152 -13.290 1.00 4.45 C ATOM 216 OH TYR A 13 18.266 -5.318 -14.237 1.00 72.55 O ATOM 0 H TYR A 13 14.044 -10.162 -9.852 1.00 63.41 H new ATOM 0 HA TYR A 13 15.981 -10.263 -11.858 1.00 44.20 H new ATOM 0 HB2 TYR A 13 15.002 -8.400 -10.089 1.00 12.44 H new ATOM 0 HB3 TYR A 13 16.595 -8.684 -9.417 1.00 12.44 H new ATOM 0 HD1 TYR A 13 18.611 -8.522 -11.079 1.00 10.04 H new ATOM 0 HD2 TYR A 13 14.748 -6.928 -11.913 1.00 45.45 H new ATOM 0 HE1 TYR A 13 19.591 -7.036 -12.768 1.00 44.52 H new ATOM 0 HE2 TYR A 13 15.726 -5.444 -13.608 1.00 0.31 H new ATOM 0 HH TYR A 13 17.559 -4.776 -14.645 1.00 72.55 H new ATOM 226 N GLU A 14 17.067 -11.235 -8.888 1.00 44.42 N ATOM 227 CA GLU A 14 18.133 -11.968 -8.215 1.00 12.35 C ATOM 228 C GLU A 14 18.335 -13.340 -8.851 1.00 4.04 C ATOM 229 O GLU A 14 19.435 -13.893 -8.824 1.00 43.41 O ATOM 230 CB GLU A 14 17.812 -12.125 -6.727 1.00 20.32 C ATOM 231 CG GLU A 14 17.791 -10.810 -5.966 1.00 75.21 C ATOM 232 CD GLU A 14 19.037 -9.980 -6.201 1.00 42.34 C ATOM 233 OE1 GLU A 14 20.146 -10.554 -6.182 1.00 12.25 O ATOM 234 OE2 GLU A 14 18.903 -8.755 -6.406 1.00 4.22 O ATOM 0 H GLU A 14 16.307 -10.937 -8.276 1.00 44.42 H new ATOM 0 HA GLU A 14 19.056 -11.398 -8.322 1.00 12.35 H new ATOM 0 HB2 GLU A 14 16.842 -12.611 -6.623 1.00 20.32 H new ATOM 0 HB3 GLU A 14 18.550 -12.786 -6.273 1.00 20.32 H new ATOM 0 HG2 GLU A 14 16.914 -10.235 -6.265 1.00 75.21 H new ATOM 0 HG3 GLU A 14 17.690 -11.013 -4.900 1.00 75.21 H new ATOM 241 N PHE A 15 17.266 -13.885 -9.421 1.00 41.44 N ATOM 242 CA PHE A 15 17.325 -15.193 -10.063 1.00 51.21 C ATOM 243 C PHE A 15 18.143 -15.131 -11.350 1.00 31.23 C ATOM 244 O PHE A 15 18.948 -16.020 -11.629 1.00 72.30 O ATOM 245 CB PHE A 15 15.913 -15.699 -10.367 1.00 24.44 C ATOM 246 CG PHE A 15 15.833 -17.191 -10.527 1.00 44.44 C ATOM 247 CD1 PHE A 15 15.888 -18.024 -9.422 1.00 13.13 C ATOM 248 CD2 PHE A 15 15.704 -17.759 -11.784 1.00 64.24 C ATOM 249 CE1 PHE A 15 15.814 -19.397 -9.566 1.00 40.41 C ATOM 250 CE2 PHE A 15 15.630 -19.131 -11.935 1.00 32.01 C ATOM 251 CZ PHE A 15 15.686 -19.951 -10.825 1.00 11.24 C ATOM 0 H PHE A 15 16.348 -13.441 -9.452 1.00 41.44 H new ATOM 0 HA PHE A 15 17.812 -15.885 -9.377 1.00 51.21 H new ATOM 0 HB2 PHE A 15 15.244 -15.391 -9.563 1.00 24.44 H new ATOM 0 HB3 PHE A 15 15.554 -15.224 -11.280 1.00 24.44 H new ATOM 0 HD1 PHE A 15 15.990 -17.596 -8.436 1.00 13.13 H new ATOM 0 HD2 PHE A 15 15.661 -17.123 -12.656 1.00 64.24 H new ATOM 0 HE1 PHE A 15 15.856 -20.035 -8.696 1.00 40.41 H new ATOM 0 HE2 PHE A 15 15.528 -19.561 -12.920 1.00 32.01 H new ATOM 0 HZ PHE A 15 15.630 -21.023 -10.941 1.00 11.24 H new ATOM 261 N ILE A 16 17.930 -14.076 -12.129 1.00 21.30 N ATOM 262 CA ILE A 16 18.647 -13.898 -13.385 1.00 65.13 C ATOM 263 C ILE A 16 20.155 -13.865 -13.158 1.00 11.43 C ATOM 264 O ILE A 16 20.936 -14.194 -14.050 1.00 25.40 O ATOM 265 CB ILE A 16 18.219 -12.603 -14.100 1.00 14.24 C ATOM 266 CG1 ILE A 16 16.705 -12.595 -14.324 1.00 20.25 C ATOM 267 CG2 ILE A 16 18.956 -12.459 -15.423 1.00 10.55 C ATOM 268 CD1 ILE A 16 16.219 -13.725 -15.204 1.00 52.24 C ATOM 0 H ILE A 16 17.267 -13.332 -11.912 1.00 21.30 H new ATOM 0 HA ILE A 16 18.395 -14.751 -14.015 1.00 65.13 H new ATOM 0 HB ILE A 16 18.479 -11.754 -13.468 1.00 14.24 H new ATOM 0 HG12 ILE A 16 16.203 -12.655 -13.359 1.00 20.25 H new ATOM 0 HG13 ILE A 16 16.417 -11.645 -14.774 1.00 20.25 H new ATOM 0 HG21 ILE A 16 18.642 -11.539 -15.916 1.00 10.55 H new ATOM 0 HG22 ILE A 16 20.030 -12.424 -15.239 1.00 10.55 H new ATOM 0 HG23 ILE A 16 18.725 -13.310 -16.063 1.00 10.55 H new ATOM 0 HD11 ILE A 16 15.137 -13.657 -15.319 1.00 52.24 H new ATOM 0 HD12 ILE A 16 16.694 -13.654 -16.183 1.00 52.24 H new ATOM 0 HD13 ILE A 16 16.475 -14.680 -14.745 1.00 52.24 H new ATOM 280 N LYS A 17 20.557 -13.466 -11.956 1.00 5.51 N ATOM 281 CA LYS A 17 21.971 -13.391 -11.608 1.00 24.43 C ATOM 282 C LYS A 17 22.598 -14.782 -11.578 1.00 11.12 C ATOM 283 O LYS A 17 23.775 -14.950 -11.893 1.00 2.32 O ATOM 284 CB LYS A 17 22.148 -12.712 -10.248 1.00 50.51 C ATOM 285 CG LYS A 17 21.738 -11.249 -10.242 1.00 3.03 C ATOM 286 CD LYS A 17 22.821 -10.369 -9.640 1.00 22.21 C ATOM 287 CE LYS A 17 22.337 -8.940 -9.452 1.00 3.52 C ATOM 288 NZ LYS A 17 23.119 -7.976 -10.275 1.00 64.44 N ATOM 0 H LYS A 17 19.923 -13.189 -11.206 1.00 5.51 H new ATOM 0 HA LYS A 17 22.476 -12.799 -12.371 1.00 24.43 H new ATOM 0 HB2 LYS A 17 21.560 -13.249 -9.504 1.00 50.51 H new ATOM 0 HB3 LYS A 17 23.192 -12.790 -9.945 1.00 50.51 H new ATOM 0 HG2 LYS A 17 21.529 -10.925 -11.261 1.00 3.03 H new ATOM 0 HG3 LYS A 17 20.815 -11.131 -9.674 1.00 3.03 H new ATOM 0 HD2 LYS A 17 23.132 -10.779 -8.679 1.00 22.21 H new ATOM 0 HD3 LYS A 17 23.698 -10.375 -10.287 1.00 22.21 H new ATOM 0 HE2 LYS A 17 21.283 -8.875 -9.721 1.00 3.52 H new ATOM 0 HE3 LYS A 17 22.415 -8.666 -8.400 1.00 3.52 H new ATOM 0 HZ1 LYS A 17 22.758 -7.013 -10.118 1.00 64.44 H new ATOM 0 HZ2 LYS A 17 24.121 -8.019 -10.001 1.00 64.44 H new ATOM 0 HZ3 LYS A 17 23.024 -8.222 -11.281 1.00 64.44 H new ATOM 302 N GLY A 18 21.802 -15.777 -11.198 1.00 11.11 N ATOM 303 CA GLY A 18 22.296 -17.140 -11.136 1.00 3.14 C ATOM 304 C GLY A 18 22.029 -17.913 -12.412 1.00 12.41 C ATOM 305 O GLY A 18 22.685 -18.917 -12.687 1.00 60.40 O ATOM 0 H GLY A 18 20.824 -15.663 -10.932 1.00 11.11 H new ATOM 0 HA2 GLY A 18 23.368 -17.126 -10.941 1.00 3.14 H new ATOM 0 HA3 GLY A 18 21.827 -17.655 -10.298 1.00 3.14 H new ATOM 309 N PHE A 19 21.061 -17.445 -13.193 1.00 41.32 N ATOM 310 CA PHE A 19 20.706 -18.100 -14.446 1.00 61.34 C ATOM 311 C PHE A 19 21.846 -17.999 -15.455 1.00 65.22 C ATOM 312 O PHE A 19 22.032 -18.884 -16.290 1.00 10.22 O ATOM 313 CB PHE A 19 19.437 -17.477 -15.031 1.00 34.42 C ATOM 314 CG PHE A 19 18.466 -18.489 -15.570 1.00 11.11 C ATOM 315 CD1 PHE A 19 17.959 -19.486 -14.753 1.00 31.33 C ATOM 316 CD2 PHE A 19 18.061 -18.443 -16.894 1.00 50.32 C ATOM 317 CE1 PHE A 19 17.065 -20.418 -15.246 1.00 22.55 C ATOM 318 CE2 PHE A 19 17.167 -19.372 -17.392 1.00 43.35 C ATOM 319 CZ PHE A 19 16.670 -20.362 -16.568 1.00 12.45 C ATOM 0 H PHE A 19 20.508 -16.614 -12.980 1.00 41.32 H new ATOM 0 HA PHE A 19 20.522 -19.154 -14.236 1.00 61.34 H new ATOM 0 HB2 PHE A 19 18.943 -16.886 -14.260 1.00 34.42 H new ATOM 0 HB3 PHE A 19 19.714 -16.790 -15.830 1.00 34.42 H new ATOM 0 HD1 PHE A 19 18.266 -19.536 -13.719 1.00 31.33 H new ATOM 0 HD2 PHE A 19 18.448 -17.673 -17.544 1.00 50.32 H new ATOM 0 HE1 PHE A 19 16.676 -21.189 -14.598 1.00 22.55 H new ATOM 0 HE2 PHE A 19 16.857 -19.323 -18.425 1.00 43.35 H new ATOM 0 HZ PHE A 19 15.974 -21.091 -16.956 1.00 12.45 H new