USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 9 LYS NZ :NH3+ -159:sc= -0.0481 (180deg=-0.379) USER MOD Single : A 12 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0064) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= -0.114 (180deg=-0.855) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.999 3.104 -4.937 1.00 74.34 N ATOM 36 CA LEU A 3 1.642 4.228 -5.609 1.00 22.42 C ATOM 37 C LEU A 3 1.121 4.381 -7.034 1.00 43.22 C ATOM 38 O LEU A 3 1.814 4.908 -7.905 1.00 73.13 O ATOM 39 CB LEU A 3 3.160 4.036 -5.626 1.00 73.42 C ATOM 40 CG LEU A 3 3.655 2.637 -5.994 1.00 61.43 C ATOM 41 CD1 LEU A 3 5.011 2.713 -6.678 1.00 4.31 C ATOM 42 CD2 LEU A 3 3.729 1.754 -4.757 1.00 13.24 C ATOM 0 HA LEU A 3 1.403 5.136 -5.056 1.00 22.42 H new ATOM 0 HB2 LEU A 3 3.588 4.748 -6.331 1.00 73.42 H new ATOM 0 HB3 LEU A 3 3.549 4.290 -4.640 1.00 73.42 H new ATOM 0 HG LEU A 3 2.944 2.193 -6.691 1.00 61.43 H new ATOM 0 HD11 LEU A 3 5.347 1.708 -6.932 1.00 4.31 H new ATOM 0 HD12 LEU A 3 4.927 3.308 -7.587 1.00 4.31 H new ATOM 0 HD13 LEU A 3 5.732 3.177 -6.005 1.00 4.31 H new ATOM 0 HD21 LEU A 3 4.083 0.762 -5.039 1.00 13.24 H new ATOM 0 HD22 LEU A 3 4.418 2.194 -4.036 1.00 13.24 H new ATOM 0 HD23 LEU A 3 2.739 1.672 -4.309 1.00 13.24 H new ATOM 54 N ARG A 4 -0.104 3.920 -7.264 1.00 23.31 N ATOM 55 CA ARG A 4 -0.718 4.007 -8.583 1.00 61.23 C ATOM 56 C ARG A 4 -0.999 5.459 -8.958 1.00 5.24 C ATOM 57 O ARG A 4 -0.386 6.003 -9.877 1.00 34.00 O ATOM 58 CB ARG A 4 -2.017 3.200 -8.619 1.00 20.33 C ATOM 59 CG ARG A 4 -1.811 1.727 -8.933 1.00 24.14 C ATOM 60 CD ARG A 4 -0.974 1.041 -7.864 1.00 4.51 C ATOM 61 NE ARG A 4 -0.929 -0.407 -8.049 1.00 0.53 N ATOM 62 CZ ARG A 4 -1.926 -1.220 -7.720 1.00 21.42 C ATOM 63 NH1 ARG A 4 -3.040 -0.731 -7.193 1.00 4.43 N ATOM 64 NH2 ARG A 4 -1.810 -2.527 -7.919 1.00 33.24 N ATOM 0 H ARG A 4 -0.691 3.482 -6.554 1.00 23.31 H new ATOM 0 HA ARG A 4 -0.019 3.591 -9.309 1.00 61.23 H new ATOM 0 HB2 ARG A 4 -2.518 3.291 -7.655 1.00 20.33 H new ATOM 0 HB3 ARG A 4 -2.683 3.632 -9.366 1.00 20.33 H new ATOM 0 HG2 ARG A 4 -2.779 1.232 -9.012 1.00 24.14 H new ATOM 0 HG3 ARG A 4 -1.321 1.625 -9.901 1.00 24.14 H new ATOM 0 HD2 ARG A 4 0.040 1.441 -7.886 1.00 4.51 H new ATOM 0 HD3 ARG A 4 -1.385 1.268 -6.880 1.00 4.51 H new ATOM 0 HE ARG A 4 -0.086 -0.816 -8.453 1.00 0.53 H new ATOM 0 HH11 ARG A 4 -3.133 0.273 -7.039 1.00 4.43 H new ATOM 0 HH12 ARG A 4 -3.804 -1.359 -6.942 1.00 4.43 H new ATOM 0 HH21 ARG A 4 -0.955 -2.907 -8.325 1.00 33.24 H new ATOM 0 HH22 ARG A 4 -2.576 -3.151 -7.666 1.00 33.24 H new ATOM 78 N ARG A 5 -1.928 6.081 -8.239 1.00 61.03 N ATOM 79 CA ARG A 5 -2.291 7.469 -8.497 1.00 42.31 C ATOM 80 C ARG A 5 -1.116 8.400 -8.211 1.00 14.43 C ATOM 81 O ARG A 5 -0.961 9.438 -8.856 1.00 60.12 O ATOM 82 CB ARG A 5 -3.494 7.871 -7.642 1.00 53.24 C ATOM 83 CG ARG A 5 -3.279 7.665 -6.152 1.00 2.40 C ATOM 84 CD ARG A 5 -2.758 8.929 -5.485 1.00 24.42 C ATOM 85 NE ARG A 5 -3.841 9.769 -4.982 1.00 71.01 N ATOM 86 CZ ARG A 5 -3.684 11.042 -4.637 1.00 20.04 C ATOM 87 NH1 ARG A 5 -2.494 11.618 -4.739 1.00 53.33 N ATOM 88 NH2 ARG A 5 -4.718 11.741 -4.188 1.00 14.34 N ATOM 0 H ARG A 5 -2.443 5.646 -7.474 1.00 61.03 H new ATOM 0 HA ARG A 5 -2.556 7.560 -9.550 1.00 42.31 H new ATOM 0 HB2 ARG A 5 -3.725 8.920 -7.825 1.00 53.24 H new ATOM 0 HB3 ARG A 5 -4.363 7.294 -7.958 1.00 53.24 H new ATOM 0 HG2 ARG A 5 -4.218 7.366 -5.686 1.00 2.40 H new ATOM 0 HG3 ARG A 5 -2.572 6.851 -5.994 1.00 2.40 H new ATOM 0 HD2 ARG A 5 -2.097 8.658 -4.662 1.00 24.42 H new ATOM 0 HD3 ARG A 5 -2.161 9.496 -6.199 1.00 24.42 H new ATOM 0 HE ARG A 5 -4.769 9.356 -4.891 1.00 71.01 H new ATOM 0 HH11 ARG A 5 -1.696 11.083 -5.083 1.00 53.33 H new ATOM 0 HH12 ARG A 5 -2.376 12.596 -4.473 1.00 53.33 H new ATOM 0 HH21 ARG A 5 -5.635 11.301 -4.107 1.00 14.34 H new ATOM 0 HH22 ARG A 5 -4.596 12.719 -3.923 1.00 14.34 H new ATOM 102 N LEU A 6 -0.293 8.023 -7.239 1.00 44.42 N ATOM 103 CA LEU A 6 0.868 8.825 -6.866 1.00 62.54 C ATOM 104 C LEU A 6 1.897 8.850 -7.993 1.00 15.24 C ATOM 105 O LEU A 6 2.120 9.886 -8.619 1.00 31.41 O ATOM 106 CB LEU A 6 1.506 8.271 -5.591 1.00 12.44 C ATOM 107 CG LEU A 6 2.731 9.024 -5.072 1.00 3.41 C ATOM 108 CD1 LEU A 6 2.427 10.508 -4.932 1.00 34.22 C ATOM 109 CD2 LEU A 6 3.190 8.444 -3.742 1.00 2.40 C ATOM 0 H LEU A 6 -0.407 7.168 -6.695 1.00 44.42 H new ATOM 0 HA LEU A 6 0.531 9.845 -6.683 1.00 62.54 H new ATOM 0 HB2 LEU A 6 0.751 8.261 -4.805 1.00 12.44 H new ATOM 0 HB3 LEU A 6 1.791 7.235 -5.772 1.00 12.44 H new ATOM 0 HG LEU A 6 3.538 8.907 -5.795 1.00 3.41 H new ATOM 0 HD11 LEU A 6 3.311 11.027 -4.561 1.00 34.22 H new ATOM 0 HD12 LEU A 6 2.148 10.915 -5.904 1.00 34.22 H new ATOM 0 HD13 LEU A 6 1.604 10.646 -4.230 1.00 34.22 H new ATOM 0 HD21 LEU A 6 4.063 8.992 -3.388 1.00 2.40 H new ATOM 0 HD22 LEU A 6 2.386 8.530 -3.011 1.00 2.40 H new ATOM 0 HD23 LEU A 6 3.450 7.394 -3.873 1.00 2.40 H new ATOM 121 N ALA A 7 2.518 7.703 -8.246 1.00 1.14 N ATOM 122 CA ALA A 7 3.519 7.593 -9.299 1.00 64.02 C ATOM 123 C ALA A 7 2.965 8.073 -10.636 1.00 53.01 C ATOM 124 O ALA A 7 3.713 8.526 -11.503 1.00 32.24 O ATOM 125 CB ALA A 7 4.009 6.157 -9.414 1.00 2.12 C ATOM 0 H ALA A 7 2.345 6.837 -7.736 1.00 1.14 H new ATOM 0 HA ALA A 7 4.361 8.233 -9.033 1.00 64.02 H new ATOM 0 HB1 ALA A 7 4.756 6.090 -10.205 1.00 2.12 H new ATOM 0 HB2 ALA A 7 4.453 5.847 -8.468 1.00 2.12 H new ATOM 0 HB3 ALA A 7 3.169 5.504 -9.652 1.00 2.12 H new ATOM 131 N ARG A 8 1.649 7.970 -10.797 1.00 5.31 N ATOM 132 CA ARG A 8 0.995 8.392 -12.030 1.00 2.34 C ATOM 133 C ARG A 8 1.263 9.868 -12.309 1.00 41.34 C ATOM 134 O ARG A 8 1.888 10.218 -13.311 1.00 11.31 O ATOM 135 CB ARG A 8 -0.512 8.144 -11.943 1.00 62.01 C ATOM 136 CG ARG A 8 -1.293 8.724 -13.111 1.00 64.42 C ATOM 137 CD ARG A 8 -2.618 8.005 -13.307 1.00 33.34 C ATOM 138 NE ARG A 8 -3.531 8.761 -14.160 1.00 2.44 N ATOM 139 CZ ARG A 8 -4.590 8.228 -14.758 1.00 13.14 C ATOM 140 NH1 ARG A 8 -4.869 6.942 -14.596 1.00 15.10 N ATOM 141 NH2 ARG A 8 -5.373 8.982 -15.519 1.00 35.24 N ATOM 0 H ARG A 8 1.016 7.598 -10.089 1.00 5.31 H new ATOM 0 HA ARG A 8 1.406 7.804 -12.850 1.00 2.34 H new ATOM 0 HB2 ARG A 8 -0.693 7.070 -11.893 1.00 62.01 H new ATOM 0 HB3 ARG A 8 -0.889 8.574 -11.015 1.00 62.01 H new ATOM 0 HG2 ARG A 8 -1.476 9.784 -12.937 1.00 64.42 H new ATOM 0 HG3 ARG A 8 -0.698 8.648 -14.021 1.00 64.42 H new ATOM 0 HD2 ARG A 8 -2.437 7.025 -13.749 1.00 33.34 H new ATOM 0 HD3 ARG A 8 -3.085 7.835 -12.337 1.00 33.34 H new ATOM 0 HE ARG A 8 -3.345 9.753 -14.304 1.00 2.44 H new ATOM 0 HH11 ARG A 8 -4.270 6.360 -14.011 1.00 15.10 H new ATOM 0 HH12 ARG A 8 -5.683 6.535 -15.056 1.00 15.10 H new ATOM 0 HH21 ARG A 8 -5.162 9.972 -15.645 1.00 35.24 H new ATOM 0 HH22 ARG A 8 -6.186 8.572 -15.978 1.00 35.24 H new ATOM 155 N LYS A 9 0.786 10.730 -11.418 1.00 13.21 N ATOM 156 CA LYS A 9 0.973 12.168 -11.567 1.00 3.40 C ATOM 157 C LYS A 9 2.456 12.520 -11.630 1.00 3.15 C ATOM 158 O LYS A 9 2.866 13.388 -12.401 1.00 14.53 O ATOM 159 CB LYS A 9 0.310 12.913 -10.406 1.00 42.10 C ATOM 160 CG LYS A 9 0.705 12.383 -9.039 1.00 4.04 C ATOM 161 CD LYS A 9 0.084 13.204 -7.921 1.00 41.33 C ATOM 162 CE LYS A 9 0.849 14.498 -7.689 1.00 50.20 C ATOM 163 NZ LYS A 9 2.215 14.246 -7.154 1.00 5.35 N ATOM 0 H LYS A 9 0.266 10.457 -10.584 1.00 13.21 H new ATOM 0 HA LYS A 9 0.504 12.475 -12.502 1.00 3.40 H new ATOM 0 HB2 LYS A 9 0.572 13.969 -10.466 1.00 42.10 H new ATOM 0 HB3 LYS A 9 -0.773 12.846 -10.513 1.00 42.10 H new ATOM 0 HG2 LYS A 9 0.390 11.344 -8.946 1.00 4.04 H new ATOM 0 HG3 LYS A 9 1.791 12.397 -8.942 1.00 4.04 H new ATOM 0 HD2 LYS A 9 -0.953 13.432 -8.168 1.00 41.33 H new ATOM 0 HD3 LYS A 9 0.071 12.618 -7.002 1.00 41.33 H new ATOM 0 HE2 LYS A 9 0.922 15.050 -8.626 1.00 50.20 H new ATOM 0 HE3 LYS A 9 0.296 15.127 -6.991 1.00 50.20 H new ATOM 0 HZ1 LYS A 9 2.567 15.104 -6.683 1.00 5.35 H new ATOM 0 HZ2 LYS A 9 2.181 13.464 -6.469 1.00 5.35 H new ATOM 0 HZ3 LYS A 9 2.853 13.994 -7.936 1.00 5.35 H new ATOM 177 N ILE A 10 3.256 11.840 -10.815 1.00 32.10 N ATOM 178 CA ILE A 10 4.693 12.079 -10.781 1.00 2.45 C ATOM 179 C ILE A 10 5.324 11.836 -12.147 1.00 51.14 C ATOM 180 O ILE A 10 5.907 12.741 -12.743 1.00 53.33 O ATOM 181 CB ILE A 10 5.389 11.182 -9.740 1.00 14.33 C ATOM 182 CG1 ILE A 10 4.800 11.427 -8.349 1.00 0.13 C ATOM 183 CG2 ILE A 10 6.888 11.437 -9.738 1.00 45.24 C ATOM 184 CD1 ILE A 10 5.097 10.318 -7.363 1.00 52.44 C ATOM 0 H ILE A 10 2.933 11.119 -10.170 1.00 32.10 H new ATOM 0 HA ILE A 10 4.832 13.123 -10.500 1.00 2.45 H new ATOM 0 HB ILE A 10 5.218 10.140 -10.009 1.00 14.33 H new ATOM 0 HG12 ILE A 10 5.193 12.365 -7.957 1.00 0.13 H new ATOM 0 HG13 ILE A 10 3.720 11.545 -8.436 1.00 0.13 H new ATOM 0 HG21 ILE A 10 7.365 10.796 -8.997 1.00 45.24 H new ATOM 0 HG22 ILE A 10 7.296 11.217 -10.725 1.00 45.24 H new ATOM 0 HG23 ILE A 10 7.079 12.481 -9.491 1.00 45.24 H new ATOM 0 HD11 ILE A 10 4.649 10.559 -6.399 1.00 52.44 H new ATOM 0 HD12 ILE A 10 4.680 9.381 -7.733 1.00 52.44 H new ATOM 0 HD13 ILE A 10 6.176 10.214 -7.246 1.00 52.44 H new ATOM 196 N ALA A 11 5.202 10.607 -12.639 1.00 55.51 N ATOM 197 CA ALA A 11 5.756 10.246 -13.938 1.00 21.33 C ATOM 198 C ALA A 11 5.243 11.175 -15.032 1.00 54.02 C ATOM 199 O ALA A 11 6.020 11.702 -15.828 1.00 43.42 O ATOM 200 CB ALA A 11 5.421 8.799 -14.270 1.00 53.43 C ATOM 0 H ALA A 11 4.725 9.845 -12.157 1.00 55.51 H new ATOM 0 HA ALA A 11 6.839 10.354 -13.886 1.00 21.33 H new ATOM 0 HB1 ALA A 11 5.841 8.542 -15.243 1.00 53.43 H new ATOM 0 HB2 ALA A 11 5.843 8.144 -13.508 1.00 53.43 H new ATOM 0 HB3 ALA A 11 4.339 8.673 -14.297 1.00 53.43 H new ATOM 206 N HIS A 12 3.928 11.371 -15.067 1.00 43.21 N ATOM 207 CA HIS A 12 3.311 12.238 -16.065 1.00 70.51 C ATOM 208 C HIS A 12 3.913 13.638 -16.016 1.00 2.54 C ATOM 209 O HIS A 12 4.425 14.140 -17.016 1.00 55.41 O ATOM 210 CB HIS A 12 1.800 12.311 -15.843 1.00 1.24 C ATOM 211 CG HIS A 12 1.002 12.169 -17.102 1.00 14.13 C ATOM 212 ND1 HIS A 12 -0.265 11.624 -17.132 1.00 64.24 N ATOM 213 CD2 HIS A 12 1.295 12.507 -18.379 1.00 64.52 C ATOM 214 CE1 HIS A 12 -0.714 11.630 -18.375 1.00 13.44 C ATOM 215 NE2 HIS A 12 0.213 12.161 -19.151 1.00 1.53 N ATOM 0 H HIS A 12 3.270 10.942 -14.416 1.00 43.21 H new ATOM 0 HA HIS A 12 3.506 11.813 -17.050 1.00 70.51 H new ATOM 0 HB2 HIS A 12 1.505 11.527 -15.145 1.00 1.24 H new ATOM 0 HB3 HIS A 12 1.556 13.264 -15.373 1.00 1.24 H new ATOM 0 HD2 HIS A 12 2.210 12.964 -18.727 1.00 64.52 H new ATOM 0 HE1 HIS A 12 -1.676 11.263 -18.701 1.00 13.44 H new ATOM 0 HE2 HIS A 12 0.138 12.293 -20.160 1.00 1.53 H new ATOM 223 N ALA A 13 3.848 14.264 -14.845 1.00 1.30 N ATOM 224 CA ALA A 13 4.388 15.606 -14.665 1.00 51.31 C ATOM 225 C ALA A 13 5.829 15.689 -15.157 1.00 71.12 C ATOM 226 O ALA A 13 6.225 16.669 -15.788 1.00 72.03 O ATOM 227 CB ALA A 13 4.303 16.018 -13.203 1.00 22.43 C ATOM 0 H ALA A 13 3.427 13.863 -14.007 1.00 1.30 H new ATOM 0 HA ALA A 13 3.788 16.294 -15.260 1.00 51.31 H new ATOM 0 HB1 ALA A 13 4.710 17.022 -13.084 1.00 22.43 H new ATOM 0 HB2 ALA A 13 3.261 16.008 -12.882 1.00 22.43 H new ATOM 0 HB3 ALA A 13 4.877 15.319 -12.594 1.00 22.43 H new ATOM 233 N VAL A 14 6.610 14.654 -14.864 1.00 32.11 N ATOM 234 CA VAL A 14 8.007 14.609 -15.277 1.00 44.51 C ATOM 235 C VAL A 14 8.129 14.402 -16.782 1.00 61.15 C ATOM 236 O VAL A 14 9.078 14.872 -17.411 1.00 30.32 O ATOM 237 CB VAL A 14 8.772 13.486 -14.552 1.00 13.15 C ATOM 238 CG1 VAL A 14 10.208 13.412 -15.045 1.00 44.35 C ATOM 239 CG2 VAL A 14 8.727 13.698 -13.046 1.00 1.31 C ATOM 0 H VAL A 14 6.298 13.835 -14.342 1.00 32.11 H new ATOM 0 HA VAL A 14 8.447 15.570 -15.008 1.00 44.51 H new ATOM 0 HB VAL A 14 8.287 12.536 -14.778 1.00 13.15 H new ATOM 0 HG11 VAL A 14 10.732 12.613 -14.521 1.00 44.35 H new ATOM 0 HG12 VAL A 14 10.215 13.209 -16.116 1.00 44.35 H new ATOM 0 HG13 VAL A 14 10.708 14.361 -14.852 1.00 44.35 H new ATOM 0 HG21 VAL A 14 9.272 12.896 -12.549 1.00 1.31 H new ATOM 0 HG22 VAL A 14 9.186 14.655 -12.799 1.00 1.31 H new ATOM 0 HG23 VAL A 14 7.690 13.695 -12.709 1.00 1.31 H new ATOM 249 N LYS A 15 7.162 13.695 -17.357 1.00 14.03 N ATOM 250 CA LYS A 15 7.158 13.425 -18.790 1.00 14.53 C ATOM 251 C LYS A 15 6.668 14.641 -19.571 1.00 24.04 C ATOM 252 O LYS A 15 6.848 14.725 -20.786 1.00 21.22 O ATOM 253 CB LYS A 15 6.272 12.217 -19.100 1.00 32.44 C ATOM 254 CG LYS A 15 6.847 10.899 -18.610 1.00 5.23 C ATOM 255 CD LYS A 15 5.769 9.839 -18.464 1.00 14.24 C ATOM 256 CE LYS A 15 6.308 8.450 -18.767 1.00 74.34 C ATOM 257 NZ LYS A 15 6.815 7.772 -17.543 1.00 22.34 N ATOM 0 H LYS A 15 6.370 13.298 -16.852 1.00 14.03 H new ATOM 0 HA LYS A 15 8.181 13.206 -19.096 1.00 14.53 H new ATOM 0 HB2 LYS A 15 5.293 12.368 -18.645 1.00 32.44 H new ATOM 0 HB3 LYS A 15 6.117 12.158 -20.177 1.00 32.44 H new ATOM 0 HG2 LYS A 15 7.608 10.551 -19.309 1.00 5.23 H new ATOM 0 HG3 LYS A 15 7.341 11.051 -17.650 1.00 5.23 H new ATOM 0 HD2 LYS A 15 5.370 9.862 -17.450 1.00 14.24 H new ATOM 0 HD3 LYS A 15 4.942 10.064 -19.138 1.00 14.24 H new ATOM 0 HE2 LYS A 15 5.521 7.845 -19.217 1.00 74.34 H new ATOM 0 HE3 LYS A 15 7.111 8.524 -19.500 1.00 74.34 H new ATOM 0 HZ1 LYS A 15 7.489 7.028 -17.813 1.00 22.34 H new ATOM 0 HZ2 LYS A 15 7.292 8.467 -16.933 1.00 22.34 H new ATOM 0 HZ3 LYS A 15 6.019 7.347 -17.026 1.00 22.34 H new ATOM 271 N LYS A 16 6.051 15.582 -18.865 1.00 54.32 N ATOM 272 CA LYS A 16 5.538 16.795 -19.491 1.00 13.31 C ATOM 273 C LYS A 16 6.481 17.970 -19.254 1.00 42.25 C ATOM 274 O LYS A 16 6.777 18.736 -20.172 1.00 54.03 O ATOM 275 CB LYS A 16 4.147 17.126 -18.945 1.00 51.50 C ATOM 276 CG LYS A 16 3.486 18.304 -19.640 1.00 15.35 C ATOM 277 CD LYS A 16 2.016 18.417 -19.269 1.00 3.13 C ATOM 278 CE LYS A 16 1.644 19.843 -18.893 1.00 1.20 C ATOM 279 NZ LYS A 16 1.305 20.662 -20.090 1.00 32.41 N ATOM 0 H LYS A 16 5.894 15.528 -17.859 1.00 54.32 H new ATOM 0 HA LYS A 16 5.468 16.618 -20.564 1.00 13.31 H new ATOM 0 HB2 LYS A 16 3.508 16.249 -19.047 1.00 51.50 H new ATOM 0 HB3 LYS A 16 4.226 17.341 -17.879 1.00 51.50 H new ATOM 0 HG2 LYS A 16 4.003 19.225 -19.368 1.00 15.35 H new ATOM 0 HG3 LYS A 16 3.582 18.191 -20.720 1.00 15.35 H new ATOM 0 HD2 LYS A 16 1.402 18.089 -20.107 1.00 3.13 H new ATOM 0 HD3 LYS A 16 1.798 17.751 -18.434 1.00 3.13 H new ATOM 0 HE2 LYS A 16 0.794 19.829 -18.210 1.00 1.20 H new ATOM 0 HE3 LYS A 16 2.474 20.306 -18.359 1.00 1.20 H new ATOM 0 HZ1 LYS A 16 1.057 21.627 -19.792 1.00 32.41 H new ATOM 0 HZ2 LYS A 16 2.124 20.697 -20.730 1.00 32.41 H new ATOM 0 HZ3 LYS A 16 0.497 20.235 -20.585 1.00 32.41 H new ATOM 293 N TYR A 17 6.952 18.106 -18.020 1.00 31.32 N ATOM 294 CA TYR A 17 7.862 19.188 -17.663 1.00 55.01 C ATOM 295 C TYR A 17 9.215 19.008 -18.343 1.00 5.11 C ATOM 296 O TYR A 17 9.719 19.918 -19.001 1.00 35.13 O ATOM 297 CB TYR A 17 8.044 19.249 -16.146 1.00 4.53 C ATOM 298 CG TYR A 17 7.105 20.217 -15.461 1.00 63.04 C ATOM 299 CD1 TYR A 17 5.856 19.804 -15.014 1.00 42.11 C ATOM 300 CD2 TYR A 17 7.466 21.544 -15.263 1.00 24.21 C ATOM 301 CE1 TYR A 17 4.994 20.685 -14.389 1.00 25.41 C ATOM 302 CE2 TYR A 17 6.612 22.431 -14.637 1.00 71.25 C ATOM 303 CZ TYR A 17 5.377 21.997 -14.203 1.00 20.45 C ATOM 304 OH TYR A 17 4.522 22.877 -13.580 1.00 43.43 O ATOM 0 H TYR A 17 6.719 17.480 -17.249 1.00 31.32 H new ATOM 0 HA TYR A 17 7.425 20.125 -18.007 1.00 55.01 H new ATOM 0 HB2 TYR A 17 7.892 18.253 -15.730 1.00 4.53 H new ATOM 0 HB3 TYR A 17 9.072 19.534 -15.923 1.00 4.53 H new ATOM 0 HD1 TYR A 17 5.554 18.777 -15.157 1.00 42.11 H new ATOM 0 HD2 TYR A 17 8.431 21.888 -15.604 1.00 24.21 H new ATOM 0 HE1 TYR A 17 4.026 20.348 -14.048 1.00 25.41 H new ATOM 0 HE2 TYR A 17 6.910 23.458 -14.488 1.00 71.25 H new ATOM 0 HH TYR A 17 4.943 23.760 -13.527 1.00 43.43 H new ATOM 314 N GLY A 18 9.800 17.825 -18.179 1.00 4.33 N ATOM 315 CA GLY A 18 11.090 17.545 -18.782 1.00 43.50 C ATOM 316 C GLY A 18 11.975 16.696 -17.891 1.00 40.22 C ATOM 317 O GLY A 18 12.765 17.222 -17.107 1.00 51.01 O ATOM 0 H GLY A 18 9.403 17.056 -17.639 1.00 4.33 H new ATOM 0 HA2 GLY A 18 10.940 17.034 -19.733 1.00 43.50 H new ATOM 0 HA3 GLY A 18 11.596 18.485 -19.002 1.00 43.50 H new