USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 167 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 ILE N :NH3+ -165:sc= -0.0589 (180deg=-0.373) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.643 K(o=-0.64,f=-0.078) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0529 (180deg=-0.359) USER MOD Single : A 17 TYR OH : rot -132:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.869 0.236 -1.825 1.00 50.02 N ATOM 2 CA ILE A 1 2.215 0.474 -0.402 1.00 52.44 C ATOM 3 C ILE A 1 3.729 0.456 -0.216 1.00 41.01 C ATOM 4 O ILE A 1 4.402 -0.481 -0.647 1.00 41.44 O ATOM 5 CB ILE A 1 1.590 -0.601 0.519 1.00 44.43 C ATOM 6 CG1 ILE A 1 0.072 -0.653 0.336 1.00 21.55 C ATOM 7 CG2 ILE A 1 1.937 -0.340 1.978 1.00 43.34 C ATOM 8 CD1 ILE A 1 -0.641 0.621 0.737 1.00 70.42 C ATOM 0 H1 ILE A 1 0.876 0.498 -1.989 1.00 50.02 H new ATOM 0 H2 ILE A 1 2.485 0.813 -2.433 1.00 50.02 H new ATOM 0 H3 ILE A 1 2.003 -0.770 -2.051 1.00 50.02 H new ATOM 0 HA ILE A 1 1.815 1.451 -0.129 1.00 52.44 H new ATOM 0 HB ILE A 1 2.008 -1.567 0.236 1.00 44.43 H new ATOM 0 HG12 ILE A 1 -0.150 -0.868 -0.709 1.00 21.55 H new ATOM 0 HG13 ILE A 1 -0.326 -1.480 0.923 1.00 21.55 H new ATOM 0 HG21 ILE A 1 1.485 -1.110 2.603 1.00 43.34 H new ATOM 0 HG22 ILE A 1 3.020 -0.360 2.104 1.00 43.34 H new ATOM 0 HG23 ILE A 1 1.555 0.637 2.274 1.00 43.34 H new ATOM 0 HD11 ILE A 1 -1.713 0.504 0.578 1.00 70.42 H new ATOM 0 HD12 ILE A 1 -0.451 0.828 1.790 1.00 70.42 H new ATOM 0 HD13 ILE A 1 -0.273 1.450 0.132 1.00 70.42 H new ATOM 22 N GLY A 2 4.256 1.496 0.413 1.00 73.01 N ATOM 23 CA GLY A 2 5.677 1.575 0.676 1.00 60.41 C ATOM 24 C GLY A 2 5.975 2.445 1.877 1.00 52.21 C ATOM 25 O GLY A 2 5.195 2.485 2.835 1.00 50.13 O ATOM 0 H GLY A 2 3.718 2.294 0.749 1.00 73.01 H new ATOM 0 HA2 GLY A 2 6.072 0.573 0.845 1.00 60.41 H new ATOM 0 HA3 GLY A 2 6.188 1.976 -0.200 1.00 60.41 H new ATOM 29 N LEU A 3 7.086 3.155 1.825 1.00 30.13 N ATOM 30 CA LEU A 3 7.469 4.044 2.902 1.00 5.14 C ATOM 31 C LEU A 3 6.795 5.399 2.725 1.00 23.01 C ATOM 32 O LEU A 3 6.750 5.942 1.620 1.00 3.23 O ATOM 33 CB LEU A 3 8.991 4.212 2.942 1.00 32.11 C ATOM 34 CG LEU A 3 9.523 5.049 4.109 1.00 63.14 C ATOM 35 CD1 LEU A 3 9.212 4.379 5.445 1.00 34.21 C ATOM 36 CD2 LEU A 3 11.021 5.288 3.962 1.00 3.20 C ATOM 0 H LEU A 3 7.741 3.132 1.044 1.00 30.13 H new ATOM 0 HA LEU A 3 7.144 3.608 3.847 1.00 5.14 H new ATOM 0 HB2 LEU A 3 9.449 3.224 2.986 1.00 32.11 H new ATOM 0 HB3 LEU A 3 9.315 4.672 2.008 1.00 32.11 H new ATOM 0 HG LEU A 3 9.019 6.015 4.090 1.00 63.14 H new ATOM 0 HD11 LEU A 3 9.600 4.992 6.259 1.00 34.21 H new ATOM 0 HD12 LEU A 3 8.133 4.270 5.555 1.00 34.21 H new ATOM 0 HD13 LEU A 3 9.681 3.396 5.477 1.00 34.21 H new ATOM 0 HD21 LEU A 3 11.378 5.884 4.801 1.00 3.20 H new ATOM 0 HD22 LEU A 3 11.543 4.331 3.949 1.00 3.20 H new ATOM 0 HD23 LEU A 3 11.215 5.820 3.030 1.00 3.20 H new ATOM 48 N ARG A 4 6.269 5.940 3.815 1.00 51.54 N ATOM 49 CA ARG A 4 5.584 7.231 3.778 1.00 44.40 C ATOM 50 C ARG A 4 6.583 8.373 3.620 1.00 33.40 C ATOM 51 O ARG A 4 6.200 9.513 3.370 1.00 63.11 O ATOM 52 CB ARG A 4 4.764 7.433 5.055 1.00 41.03 C ATOM 53 CG ARG A 4 3.792 6.303 5.343 1.00 44.20 C ATOM 54 CD ARG A 4 2.761 6.144 4.238 1.00 40.42 C ATOM 55 NE ARG A 4 1.908 4.980 4.469 1.00 12.30 N ATOM 56 CZ ARG A 4 0.726 4.786 3.890 1.00 32.34 C ATOM 57 NH1 ARG A 4 0.245 5.690 3.043 1.00 3.31 N ATOM 58 NH2 ARG A 4 0.032 3.686 4.164 1.00 52.03 N ATOM 0 H ARG A 4 6.302 5.507 4.738 1.00 51.54 H new ATOM 0 HA ARG A 4 4.915 7.234 2.918 1.00 44.40 H new ATOM 0 HB2 ARG A 4 5.444 7.539 5.900 1.00 41.03 H new ATOM 0 HB3 ARG A 4 4.208 8.367 4.975 1.00 41.03 H new ATOM 0 HG2 ARG A 4 4.344 5.371 5.460 1.00 44.20 H new ATOM 0 HG3 ARG A 4 3.284 6.494 6.288 1.00 44.20 H new ATOM 0 HD2 ARG A 4 2.146 7.042 4.180 1.00 40.42 H new ATOM 0 HD3 ARG A 4 3.267 6.042 3.278 1.00 40.42 H new ATOM 0 HE ARG A 4 2.242 4.268 5.118 1.00 12.30 H new ATOM 0 HH11 ARG A 4 0.782 6.532 2.837 1.00 3.31 H new ATOM 0 HH12 ARG A 4 -0.661 5.541 2.599 1.00 3.31 H new ATOM 0 HH21 ARG A 4 0.406 2.996 4.815 1.00 52.03 H new ATOM 0 HH22 ARG A 4 -0.875 3.532 3.723 1.00 52.03 H new ATOM 72 N GLY A 5 7.863 8.057 3.796 1.00 64.34 N ATOM 73 CA GLY A 5 8.916 9.048 3.659 1.00 72.53 C ATOM 74 C GLY A 5 9.022 9.957 4.866 1.00 51.35 C ATOM 75 O GLY A 5 10.074 10.039 5.501 1.00 0.13 O ATOM 0 H GLY A 5 8.192 7.121 4.034 1.00 64.34 H new ATOM 0 HA2 GLY A 5 9.869 8.541 3.506 1.00 72.53 H new ATOM 0 HA3 GLY A 5 8.729 9.651 2.770 1.00 72.53 H new ATOM 79 N LEU A 6 7.919 10.614 5.203 1.00 3.40 N ATOM 80 CA LEU A 6 7.889 11.540 6.329 1.00 72.42 C ATOM 81 C LEU A 6 7.603 10.807 7.632 1.00 72.33 C ATOM 82 O LEU A 6 7.637 11.402 8.702 1.00 42.30 O ATOM 83 CB LEU A 6 6.843 12.647 6.109 1.00 50.31 C ATOM 84 CG LEU A 6 7.217 13.735 5.090 1.00 52.45 C ATOM 85 CD1 LEU A 6 8.578 14.331 5.416 1.00 61.52 C ATOM 86 CD2 LEU A 6 7.192 13.197 3.664 1.00 33.11 C ATOM 0 H LEU A 6 7.030 10.522 4.711 1.00 3.40 H new ATOM 0 HA LEU A 6 8.874 12.002 6.398 1.00 72.42 H new ATOM 0 HB2 LEU A 6 5.912 12.181 5.787 1.00 50.31 H new ATOM 0 HB3 LEU A 6 6.645 13.127 7.067 1.00 50.31 H new ATOM 0 HG LEU A 6 6.468 14.524 5.159 1.00 52.45 H new ATOM 0 HD11 LEU A 6 8.824 15.099 4.683 1.00 61.52 H new ATOM 0 HD12 LEU A 6 8.552 14.775 6.411 1.00 61.52 H new ATOM 0 HD13 LEU A 6 9.335 13.547 5.388 1.00 61.52 H new ATOM 0 HD21 LEU A 6 7.461 13.993 2.970 1.00 33.11 H new ATOM 0 HD22 LEU A 6 7.905 12.378 3.571 1.00 33.11 H new ATOM 0 HD23 LEU A 6 6.191 12.834 3.429 1.00 33.11 H new ATOM 98 N GLY A 7 7.323 9.512 7.535 1.00 33.11 N ATOM 99 CA GLY A 7 7.075 8.717 8.728 1.00 74.44 C ATOM 100 C GLY A 7 5.815 9.138 9.461 1.00 43.13 C ATOM 101 O GLY A 7 5.846 9.364 10.664 1.00 25.42 O ATOM 0 H GLY A 7 7.263 8.998 6.656 1.00 33.11 H new ATOM 0 HA2 GLY A 7 6.994 7.666 8.449 1.00 74.44 H new ATOM 0 HA3 GLY A 7 7.928 8.804 9.401 1.00 74.44 H new ATOM 105 N ARG A 8 4.706 9.222 8.730 1.00 25.51 N ATOM 106 CA ARG A 8 3.444 9.700 9.293 1.00 43.45 C ATOM 107 C ARG A 8 2.993 8.854 10.485 1.00 74.33 C ATOM 108 O ARG A 8 3.019 9.315 11.623 1.00 15.04 O ATOM 109 CB ARG A 8 2.356 9.711 8.220 1.00 33.33 C ATOM 110 CG ARG A 8 2.600 10.727 7.117 1.00 34.42 C ATOM 111 CD ARG A 8 2.639 12.140 7.672 1.00 21.02 C ATOM 112 NE ARG A 8 2.788 13.139 6.618 1.00 50.41 N ATOM 113 CZ ARG A 8 2.537 14.436 6.782 1.00 33.05 C ATOM 114 NH1 ARG A 8 2.142 14.894 7.964 1.00 44.20 N ATOM 115 NH2 ARG A 8 2.682 15.278 5.760 1.00 33.42 N ATOM 0 H ARG A 8 4.655 8.965 7.744 1.00 25.51 H new ATOM 0 HA ARG A 8 3.611 10.716 9.651 1.00 43.45 H new ATOM 0 HB2 ARG A 8 2.283 8.717 7.778 1.00 33.33 H new ATOM 0 HB3 ARG A 8 1.396 9.921 8.690 1.00 33.33 H new ATOM 0 HG2 ARG A 8 3.542 10.504 6.615 1.00 34.42 H new ATOM 0 HG3 ARG A 8 1.813 10.650 6.367 1.00 34.42 H new ATOM 0 HD2 ARG A 8 1.723 12.336 8.230 1.00 21.02 H new ATOM 0 HD3 ARG A 8 3.466 12.230 8.376 1.00 21.02 H new ATOM 0 HE ARG A 8 3.103 12.824 5.701 1.00 50.41 H new ATOM 0 HH11 ARG A 8 2.030 14.252 8.748 1.00 44.20 H new ATOM 0 HH12 ARG A 8 1.950 15.888 8.088 1.00 44.20 H new ATOM 0 HH21 ARG A 8 2.986 14.929 4.851 1.00 33.42 H new ATOM 0 HH22 ARG A 8 2.489 16.272 5.887 1.00 33.42 H new ATOM 129 N LYS A 9 2.579 7.618 10.222 1.00 34.34 N ATOM 130 CA LYS A 9 2.150 6.710 11.285 1.00 10.21 C ATOM 131 C LYS A 9 3.372 6.166 12.014 1.00 41.02 C ATOM 132 O LYS A 9 3.295 5.695 13.150 1.00 11.43 O ATOM 133 CB LYS A 9 1.334 5.550 10.699 1.00 4.14 C ATOM 134 CG LYS A 9 0.172 5.983 9.811 1.00 32.24 C ATOM 135 CD LYS A 9 -0.900 6.720 10.599 1.00 24.43 C ATOM 136 CE LYS A 9 -2.071 7.100 9.704 1.00 74.24 C ATOM 137 NZ LYS A 9 -3.157 7.778 10.459 1.00 33.31 N ATOM 0 H LYS A 9 2.531 7.221 9.284 1.00 34.34 H new ATOM 0 HA LYS A 9 1.522 7.258 11.987 1.00 10.21 H new ATOM 0 HB2 LYS A 9 1.999 4.910 10.120 1.00 4.14 H new ATOM 0 HB3 LYS A 9 0.944 4.946 11.518 1.00 4.14 H new ATOM 0 HG2 LYS A 9 0.544 6.627 9.014 1.00 32.24 H new ATOM 0 HG3 LYS A 9 -0.266 5.107 9.334 1.00 32.24 H new ATOM 0 HD2 LYS A 9 -1.252 6.091 11.417 1.00 24.43 H new ATOM 0 HD3 LYS A 9 -0.474 7.618 11.047 1.00 24.43 H new ATOM 0 HE2 LYS A 9 -1.720 7.756 8.908 1.00 74.24 H new ATOM 0 HE3 LYS A 9 -2.467 6.204 9.227 1.00 74.24 H new ATOM 0 HZ1 LYS A 9 -3.933 8.018 9.810 1.00 33.31 H new ATOM 0 HZ2 LYS A 9 -3.511 7.143 11.203 1.00 33.31 H new ATOM 0 HZ3 LYS A 9 -2.787 8.648 10.894 1.00 33.31 H new ATOM 151 N ILE A 10 4.506 6.273 11.345 1.00 14.35 N ATOM 152 CA ILE A 10 5.763 5.729 11.825 1.00 42.34 C ATOM 153 C ILE A 10 6.508 6.765 12.675 1.00 62.20 C ATOM 154 O ILE A 10 7.734 6.788 12.700 1.00 15.24 O ATOM 155 CB ILE A 10 6.655 5.283 10.643 1.00 52.53 C ATOM 156 CG1 ILE A 10 5.801 4.655 9.535 1.00 24.31 C ATOM 157 CG2 ILE A 10 7.701 4.280 11.116 1.00 51.22 C ATOM 158 CD1 ILE A 10 6.584 4.301 8.290 1.00 13.41 C ATOM 0 H ILE A 10 4.581 6.745 10.444 1.00 14.35 H new ATOM 0 HA ILE A 10 5.539 4.859 12.442 1.00 42.34 H new ATOM 0 HB ILE A 10 7.161 6.163 10.245 1.00 52.53 H new ATOM 0 HG12 ILE A 10 5.325 3.754 9.922 1.00 24.31 H new ATOM 0 HG13 ILE A 10 5.003 5.348 9.267 1.00 24.31 H new ATOM 0 HG21 ILE A 10 8.321 3.976 10.273 1.00 51.22 H new ATOM 0 HG22 ILE A 10 8.328 4.741 11.879 1.00 51.22 H new ATOM 0 HG23 ILE A 10 7.203 3.405 11.535 1.00 51.22 H new ATOM 0 HD11 ILE A 10 5.914 3.862 7.551 1.00 13.41 H new ATOM 0 HD12 ILE A 10 7.038 5.202 7.878 1.00 13.41 H new ATOM 0 HD13 ILE A 10 7.365 3.584 8.543 1.00 13.41 H new ATOM 170 N ALA A 11 5.745 7.636 13.342 1.00 53.04 N ATOM 171 CA ALA A 11 6.286 8.741 14.149 1.00 44.14 C ATOM 172 C ALA A 11 7.490 8.338 15.015 1.00 50.22 C ATOM 173 O ALA A 11 8.382 9.153 15.252 1.00 2.14 O ATOM 174 CB ALA A 11 5.190 9.321 15.028 1.00 15.31 C ATOM 0 H ALA A 11 4.726 7.596 13.339 1.00 53.04 H new ATOM 0 HA ALA A 11 6.648 9.490 13.445 1.00 44.14 H new ATOM 0 HB1 ALA A 11 5.596 10.139 15.624 1.00 15.31 H new ATOM 0 HB2 ALA A 11 4.381 9.695 14.401 1.00 15.31 H new ATOM 0 HB3 ALA A 11 4.806 8.545 15.691 1.00 15.31 H new ATOM 180 N LEU A 12 7.517 7.089 15.477 1.00 63.23 N ATOM 181 CA LEU A 12 8.637 6.587 16.281 1.00 43.43 C ATOM 182 C LEU A 12 9.956 6.662 15.505 1.00 0.30 C ATOM 183 O LEU A 12 11.009 6.945 16.072 1.00 3.11 O ATOM 184 CB LEU A 12 8.369 5.145 16.726 1.00 74.33 C ATOM 185 CG LEU A 12 7.162 4.964 17.653 1.00 61.24 C ATOM 186 CD1 LEU A 12 6.992 3.498 18.023 1.00 65.15 C ATOM 187 CD2 LEU A 12 7.318 5.815 18.904 1.00 73.10 C ATOM 0 H LEU A 12 6.779 6.405 15.310 1.00 63.23 H new ATOM 0 HA LEU A 12 8.726 7.221 17.163 1.00 43.43 H new ATOM 0 HB2 LEU A 12 8.222 4.529 15.839 1.00 74.33 H new ATOM 0 HB3 LEU A 12 9.257 4.767 17.233 1.00 74.33 H new ATOM 0 HG LEU A 12 6.268 5.293 17.124 1.00 61.24 H new ATOM 0 HD11 LEU A 12 6.131 3.386 18.682 1.00 65.15 H new ATOM 0 HD12 LEU A 12 6.836 2.910 17.118 1.00 65.15 H new ATOM 0 HD13 LEU A 12 7.888 3.146 18.534 1.00 65.15 H new ATOM 0 HD21 LEU A 12 6.452 5.674 19.550 1.00 73.10 H new ATOM 0 HD22 LEU A 12 8.221 5.517 19.437 1.00 73.10 H new ATOM 0 HD23 LEU A 12 7.393 6.865 18.623 1.00 73.10 H new ATOM 199 N ILE A 13 9.888 6.402 14.206 1.00 22.54 N ATOM 200 CA ILE A 13 11.051 6.508 13.335 1.00 32.25 C ATOM 201 C ILE A 13 11.144 7.920 12.762 1.00 71.31 C ATOM 202 O ILE A 13 12.229 8.413 12.461 1.00 74.40 O ATOM 203 CB ILE A 13 10.989 5.474 12.187 1.00 55.50 C ATOM 204 CG1 ILE A 13 10.930 4.051 12.758 1.00 72.52 C ATOM 205 CG2 ILE A 13 12.184 5.621 11.249 1.00 13.02 C ATOM 206 CD1 ILE A 13 12.116 3.690 13.635 1.00 31.32 C ATOM 0 H ILE A 13 9.033 6.114 13.730 1.00 22.54 H new ATOM 0 HA ILE A 13 11.940 6.298 13.930 1.00 32.25 H new ATOM 0 HB ILE A 13 10.083 5.661 11.610 1.00 55.50 H new ATOM 0 HG12 ILE A 13 10.014 3.941 13.339 1.00 72.52 H new ATOM 0 HG13 ILE A 13 10.871 3.341 11.933 1.00 72.52 H new ATOM 0 HG21 ILE A 13 12.114 4.881 10.452 1.00 13.02 H new ATOM 0 HG22 ILE A 13 12.186 6.622 10.817 1.00 13.02 H new ATOM 0 HG23 ILE A 13 13.107 5.465 11.808 1.00 13.02 H new ATOM 0 HD11 ILE A 13 12.001 2.669 14.000 1.00 31.32 H new ATOM 0 HD12 ILE A 13 13.035 3.766 13.054 1.00 31.32 H new ATOM 0 HD13 ILE A 13 12.164 4.375 14.481 1.00 31.32 H new ATOM 218 N HIS A 14 9.991 8.570 12.640 1.00 54.31 N ATOM 219 CA HIS A 14 9.920 9.942 12.149 1.00 33.33 C ATOM 220 C HIS A 14 10.820 10.854 12.980 1.00 41.41 C ATOM 221 O HIS A 14 11.625 11.604 12.431 1.00 62.12 O ATOM 222 CB HIS A 14 8.466 10.435 12.199 1.00 55.23 C ATOM 223 CG HIS A 14 8.233 11.818 11.653 1.00 63.30 C ATOM 224 ND1 HIS A 14 6.983 12.394 11.601 1.00 74.24 N ATOM 225 CD2 HIS A 14 9.086 12.740 11.138 1.00 30.55 C ATOM 226 CE1 HIS A 14 7.078 13.603 11.081 1.00 4.15 C ATOM 227 NE2 HIS A 14 8.343 13.843 10.792 1.00 14.21 N ATOM 0 H HIS A 14 9.086 8.164 12.877 1.00 54.31 H new ATOM 0 HA HIS A 14 10.269 9.967 11.117 1.00 33.33 H new ATOM 0 HB2 HIS A 14 7.843 9.734 11.643 1.00 55.23 H new ATOM 0 HB3 HIS A 14 8.127 10.410 13.235 1.00 55.23 H new ATOM 0 HD2 HIS A 14 10.154 12.627 11.021 1.00 30.55 H new ATOM 0 HE1 HIS A 14 6.256 14.284 10.919 1.00 4.15 H new ATOM 0 HE2 HIS A 14 8.708 14.702 10.381 1.00 14.21 H new ATOM 236 N LYS A 15 10.705 10.756 14.302 1.00 63.34 N ATOM 237 CA LYS A 15 11.466 11.616 15.208 1.00 5.31 C ATOM 238 C LYS A 15 12.971 11.364 15.106 1.00 64.15 C ATOM 239 O LYS A 15 13.775 12.124 15.643 1.00 64.11 O ATOM 240 CB LYS A 15 11.014 11.415 16.654 1.00 63.54 C ATOM 241 CG LYS A 15 11.227 10.000 17.166 1.00 42.31 C ATOM 242 CD LYS A 15 11.062 9.921 18.675 1.00 23.44 C ATOM 243 CE LYS A 15 12.125 10.741 19.392 1.00 24.34 C ATOM 244 NZ LYS A 15 11.974 10.684 20.868 1.00 32.12 N ATOM 0 H LYS A 15 10.092 10.089 14.771 1.00 63.34 H new ATOM 0 HA LYS A 15 11.270 12.645 14.905 1.00 5.31 H new ATOM 0 HB2 LYS A 15 11.556 12.110 17.295 1.00 63.54 H new ATOM 0 HB3 LYS A 15 9.956 11.666 16.734 1.00 63.54 H new ATOM 0 HG2 LYS A 15 10.516 9.328 16.686 1.00 42.31 H new ATOM 0 HG3 LYS A 15 12.225 9.659 16.890 1.00 42.31 H new ATOM 0 HD2 LYS A 15 10.072 10.282 18.954 1.00 23.44 H new ATOM 0 HD3 LYS A 15 11.124 8.881 18.996 1.00 23.44 H new ATOM 0 HE2 LYS A 15 13.113 10.374 19.115 1.00 24.34 H new ATOM 0 HE3 LYS A 15 12.066 11.778 19.062 1.00 24.34 H new ATOM 0 HZ1 LYS A 15 12.718 11.256 21.315 1.00 32.12 H new ATOM 0 HZ2 LYS A 15 11.041 11.058 21.136 1.00 32.12 H new ATOM 0 HZ3 LYS A 15 12.056 9.698 21.188 1.00 32.12 H new ATOM 258 N LYS A 16 13.351 10.297 14.418 1.00 0.14 N ATOM 259 CA LYS A 16 14.756 9.970 14.253 1.00 54.01 C ATOM 260 C LYS A 16 15.402 10.911 13.239 1.00 0.12 C ATOM 261 O LYS A 16 16.612 11.128 13.267 1.00 71.04 O ATOM 262 CB LYS A 16 14.917 8.521 13.790 1.00 23.01 C ATOM 263 CG LYS A 16 16.349 8.010 13.846 1.00 61.41 C ATOM 264 CD LYS A 16 16.493 6.675 13.130 1.00 33.42 C ATOM 265 CE LYS A 16 16.310 6.827 11.629 1.00 13.10 C ATOM 266 NZ LYS A 16 17.378 7.671 11.028 1.00 60.34 N ATOM 0 H LYS A 16 12.707 9.647 13.967 1.00 0.14 H new ATOM 0 HA LYS A 16 15.252 10.089 15.216 1.00 54.01 H new ATOM 0 HB2 LYS A 16 14.289 7.880 14.409 1.00 23.01 H new ATOM 0 HB3 LYS A 16 14.551 8.434 12.767 1.00 23.01 H new ATOM 0 HG2 LYS A 16 17.016 8.742 13.391 1.00 61.41 H new ATOM 0 HG3 LYS A 16 16.657 7.902 14.886 1.00 61.41 H new ATOM 0 HD2 LYS A 16 17.477 6.254 13.337 1.00 33.42 H new ATOM 0 HD3 LYS A 16 15.757 5.971 13.518 1.00 33.42 H new ATOM 0 HE2 LYS A 16 16.316 5.843 11.160 1.00 13.10 H new ATOM 0 HE3 LYS A 16 15.336 7.272 11.424 1.00 13.10 H new ATOM 0 HZ1 LYS A 16 17.399 7.524 9.999 1.00 60.34 H new ATOM 0 HZ2 LYS A 16 17.184 8.672 11.231 1.00 60.34 H new ATOM 0 HZ3 LYS A 16 18.298 7.407 11.434 1.00 60.34 H new ATOM 280 N TYR A 17 14.594 11.459 12.336 1.00 5.52 N ATOM 281 CA TYR A 17 15.109 12.372 11.321 1.00 50.32 C ATOM 282 C TYR A 17 14.257 13.634 11.221 1.00 51.34 C ATOM 283 O TYR A 17 14.384 14.405 10.268 1.00 24.43 O ATOM 284 CB TYR A 17 15.196 11.669 9.959 1.00 54.33 C ATOM 285 CG TYR A 17 13.902 11.029 9.489 1.00 23.14 C ATOM 286 CD1 TYR A 17 13.629 9.691 9.757 1.00 33.22 C ATOM 287 CD2 TYR A 17 12.960 11.757 8.775 1.00 73.43 C ATOM 288 CE1 TYR A 17 12.463 9.098 9.315 1.00 24.12 C ATOM 289 CE2 TYR A 17 11.788 11.171 8.334 1.00 73.22 C ATOM 290 CZ TYR A 17 11.544 9.844 8.612 1.00 61.13 C ATOM 291 OH TYR A 17 10.387 9.255 8.167 1.00 51.13 O ATOM 0 H TYR A 17 13.590 11.289 12.286 1.00 5.52 H new ATOM 0 HA TYR A 17 16.112 12.673 11.623 1.00 50.32 H new ATOM 0 HB2 TYR A 17 15.519 12.394 9.212 1.00 54.33 H new ATOM 0 HB3 TYR A 17 15.967 10.900 10.011 1.00 54.33 H new ATOM 0 HD1 TYR A 17 14.341 9.106 10.320 1.00 33.22 H new ATOM 0 HD2 TYR A 17 13.146 12.799 8.560 1.00 73.43 H new ATOM 0 HE1 TYR A 17 12.273 8.055 9.520 1.00 24.12 H new ATOM 0 HE2 TYR A 17 11.068 11.750 7.775 1.00 73.22 H new ATOM 0 HH TYR A 17 10.241 9.489 7.227 1.00 51.13 H new ATOM 301 N GLY A 18 13.410 13.851 12.216 1.00 3.33 N ATOM 302 CA GLY A 18 12.550 15.014 12.218 1.00 63.53 C ATOM 303 C GLY A 18 11.668 15.060 13.443 1.00 20.20 C ATOM 304 O GLY A 18 12.085 14.541 14.496 1.00 33.42 O ATOM 305 OXT GLY A 18 10.553 15.617 13.361 1.00 0.00 O ATOM 0 H GLY A 18 13.303 13.239 13.025 1.00 3.33 H new ATOM 0 HA2 GLY A 18 13.160 15.916 12.176 1.00 63.53 H new ATOM 0 HA3 GLY A 18 11.928 15.007 11.323 1.00 63.53 H new TER 309 GLY A 18