USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.133 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 1.15 (180deg=0.985) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.11 (180deg=-0.661) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.031 1.218 -0.507 1.00 14.22 N ATOM 2 CA GLY A 1 0.750 -0.005 -0.823 1.00 73.01 C ATOM 3 C GLY A 1 1.545 0.156 -2.099 1.00 32.13 C ATOM 4 O GLY A 1 2.707 -0.233 -2.163 1.00 62.33 O ATOM 0 H1 GLY A 1 -0.564 1.072 0.374 1.00 14.22 H new ATOM 0 H2 GLY A 1 0.617 2.023 -0.390 1.00 14.22 H new ATOM 0 H3 GLY A 1 -0.694 1.417 -1.283 1.00 14.22 H new ATOM 0 HA2 GLY A 1 1.426 -0.229 0.002 1.00 73.01 H new ATOM 0 HA3 GLY A 1 0.074 -0.854 -0.920 1.00 73.01 H new ATOM 10 N GLY A 2 0.897 0.704 -3.120 1.00 41.54 N ATOM 11 CA GLY A 2 1.589 1.120 -4.330 1.00 3.14 C ATOM 12 C GLY A 2 1.915 -0.017 -5.283 1.00 72.33 C ATOM 13 O GLY A 2 2.131 -1.157 -4.865 1.00 23.42 O ATOM 0 H GLY A 2 -0.109 0.870 -3.132 1.00 41.54 H new ATOM 0 HA2 GLY A 2 0.974 1.853 -4.853 1.00 3.14 H new ATOM 0 HA3 GLY A 2 2.515 1.622 -4.051 1.00 3.14 H new ATOM 17 N LEU A 3 1.936 0.295 -6.576 1.00 12.13 N ATOM 18 CA LEU A 3 2.326 -0.669 -7.598 1.00 62.13 C ATOM 19 C LEU A 3 3.830 -0.915 -7.547 1.00 42.44 C ATOM 20 O LEU A 3 4.274 -2.037 -7.313 1.00 53.23 O ATOM 21 CB LEU A 3 1.911 -0.201 -9.002 1.00 1.45 C ATOM 22 CG LEU A 3 0.407 -0.263 -9.310 1.00 5.33 C ATOM 23 CD1 LEU A 3 -0.358 0.812 -8.552 1.00 15.45 C ATOM 24 CD2 LEU A 3 0.167 -0.128 -10.805 1.00 72.35 C ATOM 0 H LEU A 3 1.686 1.214 -6.941 1.00 12.13 H new ATOM 0 HA LEU A 3 1.805 -1.603 -7.390 1.00 62.13 H new ATOM 0 HB2 LEU A 3 2.248 0.827 -9.136 1.00 1.45 H new ATOM 0 HB3 LEU A 3 2.439 -0.808 -9.738 1.00 1.45 H new ATOM 0 HG LEU A 3 0.037 -1.234 -8.979 1.00 5.33 H new ATOM 0 HD11 LEU A 3 -1.419 0.741 -8.792 1.00 15.45 H new ATOM 0 HD12 LEU A 3 -0.218 0.671 -7.480 1.00 15.45 H new ATOM 0 HD13 LEU A 3 0.014 1.795 -8.840 1.00 15.45 H new ATOM 0 HD21 LEU A 3 -0.903 -0.174 -11.007 1.00 72.35 H new ATOM 0 HD22 LEU A 3 0.561 0.827 -11.152 1.00 72.35 H new ATOM 0 HD23 LEU A 3 0.670 -0.940 -11.329 1.00 72.35 H new ATOM 36 N ARG A 4 4.613 0.143 -7.751 1.00 43.34 N ATOM 37 CA ARG A 4 6.072 0.036 -7.683 1.00 42.35 C ATOM 38 C ARG A 4 6.518 0.026 -6.229 1.00 15.42 C ATOM 39 O ARG A 4 7.627 -0.383 -5.899 1.00 23.11 O ATOM 40 CB ARG A 4 6.766 1.184 -8.428 1.00 20.22 C ATOM 41 CG ARG A 4 6.674 2.535 -7.728 1.00 61.22 C ATOM 42 CD ARG A 4 5.472 3.338 -8.193 1.00 0.42 C ATOM 43 NE ARG A 4 5.618 3.784 -9.577 1.00 3.34 N ATOM 44 CZ ARG A 4 5.299 5.003 -10.006 1.00 13.35 C ATOM 45 NH1 ARG A 4 4.793 5.897 -9.170 1.00 62.40 N ATOM 46 NH2 ARG A 4 5.496 5.321 -11.278 1.00 12.20 N ATOM 0 H ARG A 4 4.266 1.078 -7.963 1.00 43.34 H new ATOM 0 HA ARG A 4 6.359 -0.897 -8.169 1.00 42.35 H new ATOM 0 HB2 ARG A 4 7.817 0.930 -8.564 1.00 20.22 H new ATOM 0 HB3 ARG A 4 6.328 1.273 -9.422 1.00 20.22 H new ATOM 0 HG2 ARG A 4 6.612 2.381 -6.651 1.00 61.22 H new ATOM 0 HG3 ARG A 4 7.585 3.104 -7.917 1.00 61.22 H new ATOM 0 HD2 ARG A 4 4.572 2.731 -8.100 1.00 0.42 H new ATOM 0 HD3 ARG A 4 5.341 4.204 -7.544 1.00 0.42 H new ATOM 0 HE ARG A 4 5.988 3.119 -10.257 1.00 3.34 H new ATOM 0 HH11 ARG A 4 4.646 5.653 -8.191 1.00 62.40 H new ATOM 0 HH12 ARG A 4 4.551 6.829 -9.506 1.00 62.40 H new ATOM 0 HH21 ARG A 4 5.890 4.633 -11.921 1.00 12.20 H new ATOM 0 HH22 ARG A 4 5.254 6.253 -11.614 1.00 12.20 H new ATOM 60 N SER A 5 5.630 0.500 -5.376 1.00 5.34 N ATOM 61 CA SER A 5 5.845 0.538 -3.943 1.00 4.52 C ATOM 62 C SER A 5 5.782 -0.871 -3.343 1.00 34.40 C ATOM 63 O SER A 5 6.108 -1.064 -2.178 1.00 15.22 O ATOM 64 CB SER A 5 4.815 1.458 -3.301 1.00 61.01 C ATOM 65 OG SER A 5 4.681 2.658 -4.050 1.00 43.21 O ATOM 0 H SER A 5 4.726 0.875 -5.664 1.00 5.34 H new ATOM 0 HA SER A 5 6.841 0.931 -3.741 1.00 4.52 H new ATOM 0 HB2 SER A 5 3.852 0.950 -3.242 1.00 61.01 H new ATOM 0 HB3 SER A 5 5.115 1.692 -2.280 1.00 61.01 H new ATOM 0 HG SER A 5 4.014 3.237 -3.624 1.00 43.21 H new ATOM 71 N LEU A 6 5.311 -1.828 -4.153 1.00 64.40 N ATOM 72 CA LEU A 6 5.124 -3.232 -3.754 1.00 63.25 C ATOM 73 C LEU A 6 6.225 -3.749 -2.819 1.00 32.35 C ATOM 74 O LEU A 6 5.925 -4.396 -1.814 1.00 50.13 O ATOM 75 CB LEU A 6 5.079 -4.109 -5.012 1.00 74.24 C ATOM 76 CG LEU A 6 5.056 -5.623 -4.772 1.00 51.05 C ATOM 77 CD1 LEU A 6 3.750 -6.054 -4.128 1.00 63.21 C ATOM 78 CD2 LEU A 6 5.278 -6.370 -6.078 1.00 30.31 C ATOM 0 H LEU A 6 5.044 -1.647 -5.121 1.00 64.40 H new ATOM 0 HA LEU A 6 4.187 -3.284 -3.200 1.00 63.25 H new ATOM 0 HB2 LEU A 6 4.194 -3.839 -5.589 1.00 74.24 H new ATOM 0 HB3 LEU A 6 5.946 -3.871 -5.628 1.00 74.24 H new ATOM 0 HG LEU A 6 5.867 -5.870 -4.086 1.00 51.05 H new ATOM 0 HD11 LEU A 6 3.761 -7.132 -3.969 1.00 63.21 H new ATOM 0 HD12 LEU A 6 3.632 -5.547 -3.170 1.00 63.21 H new ATOM 0 HD13 LEU A 6 2.918 -5.792 -4.782 1.00 63.21 H new ATOM 0 HD21 LEU A 6 5.259 -7.444 -5.891 1.00 30.31 H new ATOM 0 HD22 LEU A 6 4.489 -6.111 -6.784 1.00 30.31 H new ATOM 0 HD23 LEU A 6 6.245 -6.092 -6.496 1.00 30.31 H new ATOM 90 N GLY A 7 7.482 -3.458 -3.139 1.00 72.10 N ATOM 91 CA GLY A 7 8.591 -3.918 -2.314 1.00 54.31 C ATOM 92 C GLY A 7 8.486 -3.451 -0.872 1.00 72.34 C ATOM 93 O GLY A 7 8.897 -4.155 0.052 1.00 44.22 O ATOM 0 H GLY A 7 7.755 -2.911 -3.955 1.00 72.10 H new ATOM 0 HA2 GLY A 7 8.627 -5.007 -2.337 1.00 54.31 H new ATOM 0 HA3 GLY A 7 9.528 -3.559 -2.740 1.00 54.31 H new ATOM 97 N ARG A 8 7.925 -2.268 -0.676 1.00 43.12 N ATOM 98 CA ARG A 8 7.734 -1.722 0.657 1.00 71.41 C ATOM 99 C ARG A 8 6.377 -2.139 1.216 1.00 13.22 C ATOM 100 O ARG A 8 6.193 -2.203 2.432 1.00 41.55 O ATOM 101 CB ARG A 8 7.861 -0.200 0.631 1.00 41.00 C ATOM 102 CG ARG A 8 9.291 0.285 0.459 1.00 64.32 C ATOM 103 CD ARG A 8 9.350 1.789 0.242 1.00 75.31 C ATOM 104 NE ARG A 8 8.846 2.171 -1.077 1.00 40.02 N ATOM 105 CZ ARG A 8 8.249 3.331 -1.348 1.00 64.31 C ATOM 106 NH1 ARG A 8 8.033 4.223 -0.388 1.00 22.54 N ATOM 107 NH2 ARG A 8 7.867 3.597 -2.588 1.00 61.25 N ATOM 0 H ARG A 8 7.592 -1.665 -1.429 1.00 43.12 H new ATOM 0 HA ARG A 8 8.510 -2.121 1.310 1.00 71.41 H new ATOM 0 HB2 ARG A 8 7.252 0.194 -0.182 1.00 41.00 H new ATOM 0 HB3 ARG A 8 7.457 0.207 1.558 1.00 41.00 H new ATOM 0 HG2 ARG A 8 9.874 0.021 1.341 1.00 64.32 H new ATOM 0 HG3 ARG A 8 9.749 -0.224 -0.389 1.00 64.32 H new ATOM 0 HD2 ARG A 8 8.765 2.290 1.013 1.00 75.31 H new ATOM 0 HD3 ARG A 8 10.379 2.131 0.350 1.00 75.31 H new ATOM 0 HE ARG A 8 8.959 1.504 -1.841 1.00 40.02 H new ATOM 0 HH11 ARG A 8 8.325 4.023 0.569 1.00 22.54 H new ATOM 0 HH12 ARG A 8 7.575 5.108 -0.607 1.00 22.54 H new ATOM 0 HH21 ARG A 8 8.030 2.916 -3.329 1.00 61.25 H new ATOM 0 HH22 ARG A 8 7.409 4.483 -2.802 1.00 61.25 H new ATOM 121 N LYS A 9 5.432 -2.430 0.327 1.00 60.01 N ATOM 122 CA LYS A 9 4.125 -2.932 0.739 1.00 71.42 C ATOM 123 C LYS A 9 4.277 -4.297 1.411 1.00 13.13 C ATOM 124 O LYS A 9 3.628 -4.582 2.417 1.00 22.11 O ATOM 125 CB LYS A 9 3.175 -3.040 -0.459 1.00 22.14 C ATOM 126 CG LYS A 9 1.801 -3.594 -0.096 1.00 33.05 C ATOM 127 CD LYS A 9 0.824 -3.523 -1.261 1.00 43.23 C ATOM 128 CE LYS A 9 1.351 -4.248 -2.486 1.00 74.31 C ATOM 129 NZ LYS A 9 0.366 -4.250 -3.600 1.00 53.41 N ATOM 0 H LYS A 9 5.546 -2.327 -0.681 1.00 60.01 H new ATOM 0 HA LYS A 9 3.697 -2.226 1.451 1.00 71.42 H new ATOM 0 HB2 LYS A 9 3.054 -2.054 -0.907 1.00 22.14 H new ATOM 0 HB3 LYS A 9 3.628 -3.680 -1.216 1.00 22.14 H new ATOM 0 HG2 LYS A 9 1.903 -4.630 0.227 1.00 33.05 H new ATOM 0 HG3 LYS A 9 1.398 -3.035 0.748 1.00 33.05 H new ATOM 0 HD2 LYS A 9 -0.129 -3.960 -0.963 1.00 43.23 H new ATOM 0 HD3 LYS A 9 0.632 -2.480 -1.511 1.00 43.23 H new ATOM 0 HE2 LYS A 9 2.274 -3.773 -2.819 1.00 74.31 H new ATOM 0 HE3 LYS A 9 1.599 -5.275 -2.220 1.00 74.31 H new ATOM 0 HZ1 LYS A 9 0.766 -4.755 -4.416 1.00 53.41 H new ATOM 0 HZ2 LYS A 9 -0.506 -4.726 -3.292 1.00 53.41 H new ATOM 0 HZ3 LYS A 9 0.148 -3.270 -3.872 1.00 53.41 H new ATOM 143 N ILE A 10 5.153 -5.129 0.852 1.00 60.12 N ATOM 144 CA ILE A 10 5.437 -6.449 1.415 1.00 41.51 C ATOM 145 C ILE A 10 6.146 -6.317 2.763 1.00 71.03 C ATOM 146 O ILE A 10 5.953 -7.134 3.663 1.00 22.53 O ATOM 147 CB ILE A 10 6.343 -7.282 0.473 1.00 32.34 C ATOM 148 CG1 ILE A 10 5.760 -7.350 -0.942 1.00 51.43 C ATOM 149 CG2 ILE A 10 6.552 -8.687 1.027 1.00 10.42 C ATOM 150 CD1 ILE A 10 4.443 -8.087 -1.035 1.00 60.33 C ATOM 0 H ILE A 10 5.681 -4.912 0.006 1.00 60.12 H new ATOM 0 HA ILE A 10 4.479 -6.955 1.539 1.00 41.51 H new ATOM 0 HB ILE A 10 7.310 -6.782 0.418 1.00 32.34 H new ATOM 0 HG12 ILE A 10 5.623 -6.335 -1.315 1.00 51.43 H new ATOM 0 HG13 ILE A 10 6.483 -7.836 -1.598 1.00 51.43 H new ATOM 0 HG21 ILE A 10 7.191 -9.254 0.350 1.00 10.42 H new ATOM 0 HG22 ILE A 10 7.026 -8.625 2.006 1.00 10.42 H new ATOM 0 HG23 ILE A 10 5.589 -9.188 1.121 1.00 10.42 H new ATOM 0 HD11 ILE A 10 4.100 -8.089 -2.069 1.00 60.33 H new ATOM 0 HD12 ILE A 10 4.576 -9.114 -0.695 1.00 60.33 H new ATOM 0 HD13 ILE A 10 3.703 -7.590 -0.408 1.00 60.33 H new ATOM 162 N LEU A 11 6.939 -5.257 2.889 1.00 52.01 N ATOM 163 CA LEU A 11 7.852 -5.071 4.017 1.00 33.24 C ATOM 164 C LEU A 11 7.120 -5.096 5.366 1.00 54.04 C ATOM 165 O LEU A 11 7.605 -5.698 6.323 1.00 75.53 O ATOM 166 CB LEU A 11 8.608 -3.746 3.836 1.00 44.11 C ATOM 167 CG LEU A 11 10.012 -3.670 4.456 1.00 65.34 C ATOM 168 CD1 LEU A 11 9.949 -3.625 5.972 1.00 10.40 C ATOM 169 CD2 LEU A 11 10.860 -4.845 3.996 1.00 54.41 C ATOM 0 H LEU A 11 6.968 -4.498 2.209 1.00 52.01 H new ATOM 0 HA LEU A 11 8.556 -5.903 4.029 1.00 33.24 H new ATOM 0 HB2 LEU A 11 8.695 -3.545 2.768 1.00 44.11 H new ATOM 0 HB3 LEU A 11 8.003 -2.946 4.262 1.00 44.11 H new ATOM 0 HG LEU A 11 10.476 -2.745 4.114 1.00 65.34 H new ATOM 0 HD11 LEU A 11 10.960 -3.572 6.377 1.00 10.40 H new ATOM 0 HD12 LEU A 11 9.385 -2.747 6.287 1.00 10.40 H new ATOM 0 HD13 LEU A 11 9.457 -4.524 6.343 1.00 10.40 H new ATOM 0 HD21 LEU A 11 11.851 -4.776 4.444 1.00 54.41 H new ATOM 0 HD22 LEU A 11 10.387 -5.778 4.303 1.00 54.41 H new ATOM 0 HD23 LEU A 11 10.951 -4.825 2.910 1.00 54.41 H new ATOM 181 N ARG A 12 5.953 -4.459 5.438 1.00 2.53 N ATOM 182 CA ARG A 12 5.217 -4.373 6.702 1.00 30.53 C ATOM 183 C ARG A 12 4.654 -5.731 7.111 1.00 2.43 C ATOM 184 O ARG A 12 4.321 -5.939 8.276 1.00 20.13 O ATOM 185 CB ARG A 12 4.085 -3.344 6.624 1.00 24.54 C ATOM 186 CG ARG A 12 3.025 -3.663 5.584 1.00 44.53 C ATOM 187 CD ARG A 12 1.784 -2.817 5.792 1.00 74.11 C ATOM 188 NE ARG A 12 1.104 -3.147 7.046 1.00 63.34 N ATOM 189 CZ ARG A 12 0.561 -2.250 7.867 1.00 22.22 C ATOM 190 NH1 ARG A 12 0.690 -0.951 7.624 1.00 73.51 N ATOM 191 NH2 ARG A 12 -0.089 -2.656 8.950 1.00 22.33 N ATOM 0 H ARG A 12 5.500 -4.000 4.648 1.00 2.53 H new ATOM 0 HA ARG A 12 5.929 -4.048 7.461 1.00 30.53 H new ATOM 0 HB2 ARG A 12 3.608 -3.270 7.601 1.00 24.54 H new ATOM 0 HB3 ARG A 12 4.513 -2.366 6.403 1.00 24.54 H new ATOM 0 HG2 ARG A 12 3.426 -3.487 4.586 1.00 44.53 H new ATOM 0 HG3 ARG A 12 2.762 -4.719 5.640 1.00 44.53 H new ATOM 0 HD2 ARG A 12 2.059 -1.762 5.795 1.00 74.11 H new ATOM 0 HD3 ARG A 12 1.099 -2.965 4.957 1.00 74.11 H new ATOM 0 HE ARG A 12 1.042 -4.131 7.309 1.00 63.34 H new ATOM 0 HH11 ARG A 12 1.208 -0.634 6.804 1.00 73.51 H new ATOM 0 HH12 ARG A 12 0.271 -0.270 8.257 1.00 73.51 H new ATOM 0 HH21 ARG A 12 -0.172 -3.652 9.152 1.00 22.33 H new ATOM 0 HH22 ARG A 12 -0.506 -1.972 9.581 1.00 22.33 H new ATOM 205 N ALA A 13 4.548 -6.637 6.143 1.00 63.42 N ATOM 206 CA ALA A 13 4.070 -7.996 6.382 1.00 71.42 C ATOM 207 C ALA A 13 2.669 -8.024 6.991 1.00 14.41 C ATOM 208 O ALA A 13 2.507 -8.074 8.210 1.00 72.43 O ATOM 209 CB ALA A 13 5.047 -8.767 7.261 1.00 74.30 C ATOM 0 H ALA A 13 4.791 -6.450 5.170 1.00 63.42 H new ATOM 0 HA ALA A 13 4.008 -8.483 5.409 1.00 71.42 H new ATOM 0 HB1 ALA A 13 4.670 -9.776 7.425 1.00 74.30 H new ATOM 0 HB2 ALA A 13 6.018 -8.818 6.768 1.00 74.30 H new ATOM 0 HB3 ALA A 13 5.153 -8.259 8.219 1.00 74.30 H new ATOM 215 N TRP A 14 1.659 -7.962 6.136 1.00 1.32 N ATOM 216 CA TRP A 14 0.275 -8.113 6.580 1.00 52.25 C ATOM 217 C TRP A 14 -0.010 -9.582 6.869 1.00 12.12 C ATOM 218 O TRP A 14 -0.156 -9.981 8.022 1.00 34.15 O ATOM 219 CB TRP A 14 -0.704 -7.588 5.522 1.00 73.54 C ATOM 220 CG TRP A 14 -0.029 -7.029 4.306 1.00 73.44 C ATOM 221 CD1 TRP A 14 0.190 -5.713 4.024 1.00 12.00 C ATOM 222 CD2 TRP A 14 0.527 -7.771 3.215 1.00 54.15 C ATOM 223 NE1 TRP A 14 0.845 -5.593 2.825 1.00 42.14 N ATOM 224 CE2 TRP A 14 1.061 -6.840 2.308 1.00 53.02 C ATOM 225 CE3 TRP A 14 0.624 -9.131 2.917 1.00 14.52 C ATOM 226 CZ2 TRP A 14 1.682 -7.227 1.125 1.00 12.33 C ATOM 227 CZ3 TRP A 14 1.240 -9.515 1.744 1.00 31.32 C ATOM 228 CH2 TRP A 14 1.762 -8.567 0.861 1.00 2.11 C ATOM 0 H TRP A 14 1.768 -7.809 5.133 1.00 1.32 H new ATOM 0 HA TRP A 14 0.137 -7.527 7.489 1.00 52.25 H new ATOM 0 HB2 TRP A 14 -1.368 -8.398 5.219 1.00 73.54 H new ATOM 0 HB3 TRP A 14 -1.329 -6.814 5.969 1.00 73.54 H new ATOM 0 HD1 TRP A 14 -0.108 -4.887 4.652 1.00 12.00 H new ATOM 0 HE1 TRP A 14 1.126 -4.715 2.389 1.00 42.14 H new ATOM 0 HE3 TRP A 14 0.223 -9.871 3.594 1.00 14.52 H new ATOM 0 HZ2 TRP A 14 2.086 -6.496 0.440 1.00 12.33 H new ATOM 0 HZ3 TRP A 14 1.320 -10.565 1.505 1.00 31.32 H new ATOM 0 HH2 TRP A 14 2.239 -8.899 -0.049 1.00 2.11 H new ATOM 239 N LYS A 15 -0.075 -10.385 5.812 1.00 1.54 N ATOM 240 CA LYS A 15 -0.166 -11.832 5.958 1.00 70.35 C ATOM 241 C LYS A 15 1.105 -12.494 5.423 1.00 24.23 C ATOM 242 O LYS A 15 1.133 -13.693 5.146 1.00 41.10 O ATOM 243 CB LYS A 15 -1.436 -12.396 5.286 1.00 74.53 C ATOM 244 CG LYS A 15 -1.748 -11.869 3.886 1.00 40.03 C ATOM 245 CD LYS A 15 -0.770 -12.375 2.840 1.00 30.24 C ATOM 246 CE LYS A 15 -1.333 -12.224 1.436 1.00 45.13 C ATOM 247 NZ LYS A 15 -2.415 -13.209 1.169 1.00 54.45 N ATOM 0 H LYS A 15 -0.066 -10.058 4.846 1.00 1.54 H new ATOM 0 HA LYS A 15 -0.251 -12.066 7.019 1.00 70.35 H new ATOM 0 HB2 LYS A 15 -1.342 -13.481 5.231 1.00 74.53 H new ATOM 0 HB3 LYS A 15 -2.289 -12.182 5.931 1.00 74.53 H new ATOM 0 HG2 LYS A 15 -2.759 -12.166 3.607 1.00 40.03 H new ATOM 0 HG3 LYS A 15 -1.728 -10.779 3.899 1.00 40.03 H new ATOM 0 HD2 LYS A 15 0.167 -11.824 2.919 1.00 30.24 H new ATOM 0 HD3 LYS A 15 -0.541 -13.423 3.031 1.00 30.24 H new ATOM 0 HE2 LYS A 15 -1.720 -11.214 1.306 1.00 45.13 H new ATOM 0 HE3 LYS A 15 -0.533 -12.355 0.707 1.00 45.13 H new ATOM 0 HZ1 LYS A 15 -2.693 -13.157 0.168 1.00 54.45 H new ATOM 0 HZ2 LYS A 15 -2.073 -14.167 1.384 1.00 54.45 H new ATOM 0 HZ3 LYS A 15 -3.237 -12.993 1.768 1.00 54.45 H new ATOM 261 N LYS A 16 2.149 -11.675 5.275 1.00 14.34 N ATOM 262 CA LYS A 16 3.492 -12.144 4.931 1.00 3.41 C ATOM 263 C LYS A 16 3.487 -12.971 3.645 1.00 52.13 C ATOM 264 O LYS A 16 3.912 -14.124 3.641 1.00 34.22 O ATOM 265 CB LYS A 16 4.073 -12.956 6.095 1.00 31.21 C ATOM 266 CG LYS A 16 5.578 -13.164 6.021 1.00 21.10 C ATOM 267 CD LYS A 16 6.327 -11.842 6.032 1.00 24.01 C ATOM 268 CE LYS A 16 7.814 -12.043 6.279 1.00 1.10 C ATOM 269 NZ LYS A 16 8.070 -12.676 7.600 1.00 71.55 N ATOM 0 H LYS A 16 2.085 -10.664 5.391 1.00 14.34 H new ATOM 0 HA LYS A 16 4.122 -11.272 4.753 1.00 3.41 H new ATOM 0 HB2 LYS A 16 3.833 -12.451 7.031 1.00 31.21 H new ATOM 0 HB3 LYS A 16 3.584 -13.930 6.124 1.00 31.21 H new ATOM 0 HG2 LYS A 16 5.903 -13.774 6.864 1.00 21.10 H new ATOM 0 HG3 LYS A 16 5.825 -13.715 5.114 1.00 21.10 H new ATOM 0 HD2 LYS A 16 6.181 -11.333 5.079 1.00 24.01 H new ATOM 0 HD3 LYS A 16 5.913 -11.195 6.806 1.00 24.01 H new ATOM 0 HE2 LYS A 16 8.233 -12.666 5.489 1.00 1.10 H new ATOM 0 HE3 LYS A 16 8.324 -11.081 6.231 1.00 1.10 H new ATOM 0 HZ1 LYS A 16 9.048 -12.481 7.894 1.00 71.55 H new ATOM 0 HZ2 LYS A 16 7.412 -12.286 8.305 1.00 71.55 H new ATOM 0 HZ3 LYS A 16 7.929 -13.704 7.526 1.00 71.55 H new ATOM 283 N TYR A 17 2.983 -12.356 2.568 1.00 2.55 N ATOM 284 CA TYR A 17 2.925 -12.956 1.220 1.00 32.52 C ATOM 285 C TYR A 17 2.444 -14.413 1.226 1.00 22.30 C ATOM 286 O TYR A 17 2.776 -15.190 0.330 1.00 65.22 O ATOM 287 CB TYR A 17 4.277 -12.821 0.478 1.00 54.15 C ATOM 288 CG TYR A 17 5.474 -13.456 1.160 1.00 31.12 C ATOM 289 CD1 TYR A 17 6.332 -12.696 1.949 1.00 75.25 C ATOM 290 CD2 TYR A 17 5.754 -14.809 1.005 1.00 11.03 C ATOM 291 CE1 TYR A 17 7.430 -13.267 2.563 1.00 53.51 C ATOM 292 CE2 TYR A 17 6.847 -15.387 1.618 1.00 42.31 C ATOM 293 CZ TYR A 17 7.682 -14.613 2.395 1.00 24.52 C ATOM 294 OH TYR A 17 8.776 -15.188 3.000 1.00 33.24 O ATOM 0 H TYR A 17 2.597 -11.413 2.604 1.00 2.55 H new ATOM 0 HA TYR A 17 2.175 -12.385 0.672 1.00 32.52 H new ATOM 0 HB2 TYR A 17 4.171 -13.263 -0.513 1.00 54.15 H new ATOM 0 HB3 TYR A 17 4.486 -11.761 0.334 1.00 54.15 H new ATOM 0 HD1 TYR A 17 6.136 -11.642 2.084 1.00 75.25 H new ATOM 0 HD2 TYR A 17 5.105 -15.418 0.394 1.00 11.03 H new ATOM 0 HE1 TYR A 17 8.087 -12.663 3.171 1.00 53.51 H new ATOM 0 HE2 TYR A 17 7.047 -16.440 1.490 1.00 42.31 H new ATOM 0 HH TYR A 17 8.807 -16.143 2.781 1.00 33.24 H new ATOM 304 N GLY A 18 1.631 -14.762 2.213 1.00 44.02 N ATOM 305 CA GLY A 18 1.104 -16.105 2.303 1.00 53.23 C ATOM 306 C GLY A 18 -0.371 -16.155 1.978 1.00 4.23 C ATOM 307 O GLY A 18 -1.083 -16.998 2.554 1.00 31.32 O ATOM 308 OXT GLY A 18 -0.827 -15.350 1.142 1.00 0.00 O ATOM 0 H GLY A 18 1.327 -14.133 2.956 1.00 44.02 H new ATOM 0 HA2 GLY A 18 1.649 -16.755 1.618 1.00 53.23 H new ATOM 0 HA3 GLY A 18 1.267 -16.492 3.309 1.00 53.23 H new TER 312 GLY A 18