USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 164 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -7.4! C(o=-7.4!,f=-8.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 37 N LEU A 3 2.073 4.326 -3.101 1.00 0.00 N ATOM 38 CA LEU A 3 2.700 5.637 -3.107 1.00 0.00 C ATOM 39 C LEU A 3 2.059 6.509 -2.026 1.00 0.00 C ATOM 40 O LEU A 3 2.144 7.735 -2.081 1.00 0.00 O ATOM 41 CB LEU A 3 2.643 6.251 -4.507 1.00 0.00 C ATOM 42 CG LEU A 3 3.647 5.701 -5.523 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.078 6.085 -5.141 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.485 4.189 -5.691 1.00 0.00 C ATOM 0 HA LEU A 3 3.759 5.554 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.638 6.107 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.799 7.326 -4.417 1.00 0.00 H new ATOM 0 HG LEU A 3 3.438 6.156 -6.491 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.772 5.682 -5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.168 7.171 -5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.315 5.676 -4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.210 3.824 -6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.652 3.696 -4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.477 3.968 -6.042 1.00 0.00 H new ATOM 56 N ARG A 4 1.431 5.842 -1.069 1.00 0.00 N ATOM 57 CA ARG A 4 0.776 6.541 0.024 1.00 0.00 C ATOM 58 C ARG A 4 1.710 7.600 0.613 1.00 0.00 C ATOM 59 O ARG A 4 1.313 8.749 0.800 1.00 0.00 O ATOM 60 CB ARG A 4 0.357 5.569 1.128 1.00 0.00 C ATOM 61 CG ARG A 4 -0.467 4.413 0.557 1.00 0.00 C ATOM 62 CD ARG A 4 -1.021 3.529 1.676 1.00 0.00 C ATOM 63 NE ARG A 4 0.028 2.603 2.157 1.00 0.00 N ATOM 64 CZ ARG A 4 0.932 2.915 3.096 1.00 0.00 C ATOM 65 NH1 ARG A 4 0.919 4.130 3.661 1.00 0.00 N ATOM 66 NH2 ARG A 4 1.848 2.012 3.471 1.00 0.00 N ATOM 0 H ARG A 4 1.362 4.825 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.116 7.022 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.243 5.177 1.628 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.226 6.098 1.882 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.289 4.808 -0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.153 3.815 -0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.375 4.150 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.878 2.963 1.312 1.00 0.00 H new ATOM 0 HE ARG A 4 0.065 1.669 1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.221 4.817 3.376 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.607 4.367 4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.858 1.087 3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.536 2.250 4.186 1.00 0.00 H new ATOM 80 N ARG A 5 2.934 7.174 0.890 1.00 0.00 N ATOM 81 CA ARG A 5 3.929 8.071 1.454 1.00 0.00 C ATOM 82 C ARG A 5 4.270 9.180 0.457 1.00 0.00 C ATOM 83 O ARG A 5 4.608 10.294 0.855 1.00 0.00 O ATOM 84 CB ARG A 5 5.207 7.314 1.822 1.00 0.00 C ATOM 85 CG ARG A 5 4.950 6.324 2.960 1.00 0.00 C ATOM 86 CD ARG A 5 5.907 6.570 4.127 1.00 0.00 C ATOM 87 NE ARG A 5 7.059 5.645 4.041 1.00 0.00 N ATOM 88 CZ ARG A 5 7.830 5.306 5.083 1.00 0.00 C ATOM 89 NH1 ARG A 5 7.578 5.814 6.297 1.00 0.00 N ATOM 90 NH2 ARG A 5 8.854 4.459 4.911 1.00 0.00 N ATOM 0 H ARG A 5 3.259 6.220 0.734 1.00 0.00 H new ATOM 0 HA ARG A 5 3.506 8.509 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.582 6.780 0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.981 8.022 2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.920 6.419 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.071 5.304 2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.257 7.602 4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.385 6.426 5.073 1.00 0.00 H new ATOM 0 HE ARG A 5 7.280 5.240 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.799 6.459 6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.165 5.556 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.046 4.072 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.441 4.201 5.704 1.00 0.00 H new ATOM 104 N ILE A 6 4.169 8.837 -0.818 1.00 0.00 N ATOM 105 CA ILE A 6 4.462 9.791 -1.875 1.00 0.00 C ATOM 106 C ILE A 6 3.224 10.649 -2.140 1.00 0.00 C ATOM 107 O ILE A 6 3.327 11.866 -2.286 1.00 0.00 O ATOM 108 CB ILE A 6 4.987 9.068 -3.117 1.00 0.00 C ATOM 109 CG1 ILE A 6 6.163 8.155 -2.765 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.347 10.066 -4.220 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.474 8.706 -3.329 1.00 0.00 C ATOM 0 H ILE A 6 3.888 7.912 -1.144 1.00 0.00 H new ATOM 0 HA ILE A 6 5.259 10.468 -1.567 1.00 0.00 H new ATOM 0 HB ILE A 6 4.191 8.432 -3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.241 8.058 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.984 7.156 -3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.718 9.527 -5.092 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.461 10.638 -4.497 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.119 10.745 -3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.293 8.038 -3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.401 8.779 -4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.663 9.695 -2.911 1.00 0.00 H new ATOM 123 N ILE A 7 2.081 9.981 -2.194 1.00 0.00 N ATOM 124 CA ILE A 7 0.824 10.668 -2.439 1.00 0.00 C ATOM 125 C ILE A 7 0.605 11.724 -1.355 1.00 0.00 C ATOM 126 O ILE A 7 0.405 12.899 -1.659 1.00 0.00 O ATOM 127 CB ILE A 7 -0.322 9.661 -2.558 1.00 0.00 C ATOM 128 CG1 ILE A 7 -0.034 8.628 -3.649 1.00 0.00 C ATOM 129 CG2 ILE A 7 -1.657 10.374 -2.782 1.00 0.00 C ATOM 130 CD1 ILE A 7 -1.334 8.082 -4.244 1.00 0.00 C ATOM 0 H ILE A 7 1.999 8.972 -2.072 1.00 0.00 H new ATOM 0 HA ILE A 7 0.856 11.193 -3.393 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.400 9.120 -1.615 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.567 9.083 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.552 7.809 -3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.455 9.636 -2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.861 11.037 -1.941 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.608 10.958 -3.701 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.101 7.350 -5.017 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.922 7.606 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.906 8.901 -4.680 1.00 0.00 H new ATOM 142 N ARG A 8 0.650 11.268 -0.112 1.00 0.00 N ATOM 143 CA ARG A 8 0.459 12.159 1.020 1.00 0.00 C ATOM 144 C ARG A 8 1.655 13.102 1.161 1.00 0.00 C ATOM 145 O ARG A 8 1.542 14.170 1.761 1.00 0.00 O ATOM 146 CB ARG A 8 0.283 11.370 2.319 1.00 0.00 C ATOM 147 CG ARG A 8 1.637 10.922 2.875 1.00 0.00 C ATOM 148 CD ARG A 8 1.756 11.258 4.363 1.00 0.00 C ATOM 149 NE ARG A 8 2.946 10.592 4.939 1.00 0.00 N ATOM 150 CZ ARG A 8 3.226 10.554 6.248 1.00 0.00 C ATOM 151 NH1 ARG A 8 2.404 11.144 7.127 1.00 0.00 N ATOM 152 NH2 ARG A 8 4.328 9.926 6.680 1.00 0.00 N ATOM 0 H ARG A 8 0.816 10.293 0.136 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.445 12.739 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.231 11.986 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.346 10.499 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.757 9.848 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.440 11.410 2.323 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.833 12.337 4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.858 10.936 4.890 1.00 0.00 H new ATOM 0 HE ARG A 8 3.594 10.133 4.298 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.565 11.622 6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.618 11.115 8.124 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.954 9.477 6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.541 9.897 7.677 1.00 0.00 H new ATOM 166 N LYS A 9 2.775 12.673 0.598 1.00 0.00 N ATOM 167 CA LYS A 9 3.992 13.465 0.654 1.00 0.00 C ATOM 168 C LYS A 9 3.703 14.874 0.130 1.00 0.00 C ATOM 169 O LYS A 9 3.821 15.851 0.868 1.00 0.00 O ATOM 170 CB LYS A 9 5.128 12.756 -0.086 1.00 0.00 C ATOM 171 CG LYS A 9 6.172 12.221 0.897 1.00 0.00 C ATOM 172 CD LYS A 9 7.279 13.249 1.135 1.00 0.00 C ATOM 173 CE LYS A 9 8.277 12.749 2.182 1.00 0.00 C ATOM 174 NZ LYS A 9 9.625 13.300 1.918 1.00 0.00 N ATOM 0 H LYS A 9 2.865 11.787 0.101 1.00 0.00 H new ATOM 0 HA LYS A 9 4.330 13.570 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.725 11.934 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.600 13.448 -0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.692 11.973 1.844 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.604 11.299 0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.800 13.451 0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.841 14.191 1.466 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.946 13.043 3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.314 11.660 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.290 12.951 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.945 12.998 0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.589 14.339 1.955 1.00 0.00 H new ATOM 188 N GLY A 10 3.329 14.933 -1.139 1.00 0.00 N ATOM 189 CA GLY A 10 3.022 16.205 -1.770 1.00 0.00 C ATOM 190 C GLY A 10 2.077 17.035 -0.899 1.00 0.00 C ATOM 191 O GLY A 10 2.120 18.264 -0.927 1.00 0.00 O ATOM 0 H GLY A 10 3.232 14.120 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.944 16.760 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.566 16.031 -2.744 1.00 0.00 H new ATOM 195 N ILE A 11 1.245 16.330 -0.146 1.00 0.00 N ATOM 196 CA ILE A 11 0.291 16.986 0.731 1.00 0.00 C ATOM 197 C ILE A 11 0.978 17.338 2.052 1.00 0.00 C ATOM 198 O ILE A 11 1.136 18.513 2.381 1.00 0.00 O ATOM 199 CB ILE A 11 -0.962 16.125 0.900 1.00 0.00 C ATOM 200 CG1 ILE A 11 -1.281 15.362 -0.387 1.00 0.00 C ATOM 201 CG2 ILE A 11 -2.147 16.968 1.375 1.00 0.00 C ATOM 202 CD1 ILE A 11 -2.672 14.729 -0.319 1.00 0.00 C ATOM 0 H ILE A 11 1.212 15.311 -0.126 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.051 17.922 0.289 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.764 15.383 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.227 16.040 -1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.532 14.587 -0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.025 16.331 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.906 17.426 2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.356 17.748 0.643 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.873 14.193 -1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.715 14.033 0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.420 15.509 -0.181 1.00 0.00 H new ATOM 214 N HIS A 12 1.368 16.298 2.775 1.00 0.00 N ATOM 215 CA HIS A 12 2.035 16.483 4.053 1.00 0.00 C ATOM 216 C HIS A 12 1.644 17.838 4.645 1.00 0.00 C ATOM 217 O HIS A 12 2.441 18.775 4.640 1.00 0.00 O ATOM 218 CB HIS A 12 3.548 16.315 3.905 1.00 0.00 C ATOM 219 CG HIS A 12 4.063 14.968 4.354 1.00 0.00 C ATOM 220 ND1 HIS A 12 5.085 14.825 5.277 1.00 0.00 N ATOM 221 CD2 HIS A 12 3.687 13.706 3.997 1.00 0.00 C ATOM 222 CE1 HIS A 12 5.305 13.531 5.459 1.00 0.00 C ATOM 223 NE2 HIS A 12 4.439 12.840 4.665 1.00 0.00 N ATOM 0 H HIS A 12 1.235 15.325 2.500 1.00 0.00 H new ATOM 0 HA HIS A 12 1.709 15.713 4.752 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.820 16.467 2.860 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.048 17.094 4.481 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.584 15.586 5.738 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.910 13.454 3.291 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.042 13.099 6.121 1.00 0.00 H new ATOM 232 N ILE A 13 0.417 17.899 5.141 1.00 0.00 N ATOM 233 CA ILE A 13 -0.090 19.125 5.735 1.00 0.00 C ATOM 234 C ILE A 13 -0.428 18.871 7.205 1.00 0.00 C ATOM 235 O ILE A 13 -0.024 19.635 8.080 1.00 0.00 O ATOM 236 CB ILE A 13 -1.264 19.671 4.919 1.00 0.00 C ATOM 237 CG1 ILE A 13 -1.657 18.698 3.805 1.00 0.00 C ATOM 238 CG2 ILE A 13 -0.952 21.067 4.377 1.00 0.00 C ATOM 239 CD1 ILE A 13 -2.949 19.144 3.119 1.00 0.00 C ATOM 0 H ILE A 13 -0.241 17.120 5.144 1.00 0.00 H new ATOM 0 HA ILE A 13 0.673 19.904 5.712 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.125 19.767 5.581 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.854 18.636 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.787 17.698 4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.802 21.432 3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.759 21.745 5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.072 21.020 3.735 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.206 18.436 2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.756 19.181 3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.807 20.134 2.685 1.00 0.00 H new ATOM 251 N ILE A 14 -1.167 17.795 7.432 1.00 0.00 N ATOM 252 CA ILE A 14 -1.565 17.431 8.782 1.00 0.00 C ATOM 253 C ILE A 14 -0.326 17.384 9.678 1.00 0.00 C ATOM 254 O ILE A 14 -0.438 17.456 10.901 1.00 0.00 O ATOM 255 CB ILE A 14 -2.366 16.128 8.771 1.00 0.00 C ATOM 256 CG1 ILE A 14 -3.595 16.247 7.867 1.00 0.00 C ATOM 257 CG2 ILE A 14 -2.740 15.702 10.193 1.00 0.00 C ATOM 258 CD1 ILE A 14 -4.847 16.571 8.683 1.00 0.00 C ATOM 0 H ILE A 14 -1.501 17.163 6.704 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.233 18.185 9.199 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.735 15.343 8.355 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.430 17.027 7.123 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.742 15.314 7.323 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.309 14.773 10.157 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.833 15.549 10.778 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.345 16.480 10.659 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.706 16.650 8.016 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.023 15.778 9.409 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.706 17.517 9.206 1.00 0.00 H new ATOM 270 N LYS A 15 0.826 17.264 9.036 1.00 0.00 N ATOM 271 CA LYS A 15 2.085 17.206 9.760 1.00 0.00 C ATOM 272 C LYS A 15 2.534 18.627 10.107 1.00 0.00 C ATOM 273 O LYS A 15 3.200 18.842 11.119 1.00 0.00 O ATOM 274 CB LYS A 15 3.123 16.410 8.967 1.00 0.00 C ATOM 275 CG LYS A 15 4.213 17.329 8.412 1.00 0.00 C ATOM 276 CD LYS A 15 5.572 16.627 8.404 1.00 0.00 C ATOM 277 CE LYS A 15 6.521 17.258 9.424 1.00 0.00 C ATOM 278 NZ LYS A 15 7.059 18.537 8.909 1.00 0.00 N ATOM 0 H LYS A 15 0.915 17.205 8.022 1.00 0.00 H new ATOM 0 HA LYS A 15 1.959 16.672 10.702 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.573 15.653 9.609 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.634 15.884 8.147 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.953 17.637 7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.271 18.235 9.015 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.440 15.569 8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.011 16.687 7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.994 17.430 10.362 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.341 16.572 9.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.701 18.952 9.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.579 18.364 8.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.275 19.195 8.726 1.00 0.00 H new ATOM 292 N LYS A 16 2.151 19.561 9.249 1.00 0.00 N ATOM 293 CA LYS A 16 2.505 20.955 9.452 1.00 0.00 C ATOM 294 C LYS A 16 1.409 21.642 10.269 1.00 0.00 C ATOM 295 O LYS A 16 1.141 22.828 10.081 1.00 0.00 O ATOM 296 CB LYS A 16 2.792 21.636 8.112 1.00 0.00 C ATOM 297 CG LYS A 16 3.383 20.644 7.109 1.00 0.00 C ATOM 298 CD LYS A 16 3.167 21.123 5.672 1.00 0.00 C ATOM 299 CE LYS A 16 4.271 20.604 4.749 1.00 0.00 C ATOM 300 NZ LYS A 16 5.421 21.536 4.742 1.00 0.00 N ATOM 0 H LYS A 16 1.599 19.379 8.411 1.00 0.00 H new ATOM 0 HA LYS A 16 3.428 21.033 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.871 22.060 7.711 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.485 22.464 8.262 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.449 20.521 7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.921 19.666 7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.197 20.780 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.149 22.213 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.596 19.618 5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.883 20.488 3.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.161 21.169 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.110 22.469 4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.801 21.626 5.706 1.00 0.00 H new ATOM 314 N TYR A 17 0.804 20.867 11.158 1.00 0.00 N ATOM 315 CA TYR A 17 -0.257 21.386 12.004 1.00 0.00 C ATOM 316 C TYR A 17 0.031 21.105 13.480 1.00 0.00 C ATOM 317 O TYR A 17 -0.110 21.989 14.323 1.00 0.00 O ATOM 318 CB TYR A 17 -1.527 20.639 11.592 1.00 0.00 C ATOM 319 CG TYR A 17 -2.414 21.411 10.613 1.00 0.00 C ATOM 320 CD1 TYR A 17 -1.895 21.851 9.412 1.00 0.00 C ATOM 321 CD2 TYR A 17 -3.732 21.668 10.930 1.00 0.00 C ATOM 322 CE1 TYR A 17 -2.729 22.577 8.490 1.00 0.00 C ATOM 323 CE2 TYR A 17 -4.566 22.395 10.008 1.00 0.00 C ATOM 324 CZ TYR A 17 -4.023 22.813 8.834 1.00 0.00 C ATOM 325 OH TYR A 17 -4.811 23.500 7.963 1.00 0.00 O ATOM 0 H TYR A 17 1.029 19.884 11.310 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.350 22.466 11.885 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.246 19.688 11.139 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.106 20.408 12.486 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.863 21.651 9.164 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.138 21.324 11.870 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.336 22.926 7.547 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.599 22.603 10.244 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.711 23.594 8.340 1.00 0.00 H new