USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 THR OG1 : rot 180:sc= 0 USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 HIS :FLIP no HE2:sc= -4.79! C(o=-9.7!,f=-4.8!) USER MOD Single : B 17 TYR OH : rot 60:sc= -0.871 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 11.322 19.217 -12.470 1.00 0.00 N ATOM 932 CA ARG B 3 11.018 18.268 -11.413 1.00 0.00 C ATOM 933 C ARG B 3 10.436 16.969 -11.965 1.00 0.00 C ATOM 934 O ARG B 3 10.304 16.809 -13.178 1.00 0.00 O ATOM 935 CB ARG B 3 10.047 18.906 -10.425 1.00 0.00 C ATOM 936 CG ARG B 3 10.524 18.843 -8.985 1.00 0.00 C ATOM 937 CD ARG B 3 9.485 19.396 -8.025 1.00 0.00 C ATOM 938 NE ARG B 3 10.063 20.371 -7.104 1.00 0.00 N ATOM 939 CZ ARG B 3 10.250 20.155 -5.801 1.00 0.00 C ATOM 940 NH1 ARG B 3 9.917 18.992 -5.252 1.00 0.00 N ATOM 941 NH2 ARG B 3 10.778 21.108 -5.042 1.00 0.00 N ATOM 0 HA ARG B 3 11.948 18.014 -10.905 1.00 0.00 H new ATOM 0 HB2 ARG B 3 9.890 19.948 -10.703 1.00 0.00 H new ATOM 0 HB3 ARG B 3 9.081 18.407 -10.502 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.750 17.810 -8.721 1.00 0.00 H new ATOM 0 HG3 ARG B 3 11.451 19.408 -8.883 1.00 0.00 H new ATOM 0 HD2 ARG B 3 8.679 19.864 -8.591 1.00 0.00 H new ATOM 0 HD3 ARG B 3 9.042 18.578 -7.457 1.00 0.00 H new ATOM 0 HE ARG B 3 10.342 21.276 -7.482 1.00 0.00 H new ATOM 0 HH11 ARG B 3 9.514 18.253 -5.828 1.00 0.00 H new ATOM 0 HH12 ARG B 3 10.065 18.838 -4.255 1.00 0.00 H new ATOM 0 HH21 ARG B 3 11.040 22.003 -5.456 1.00 0.00 H new ATOM 0 HH22 ARG B 3 10.922 20.945 -4.045 1.00 0.00 H new ATOM 955 N LYS B 4 10.093 16.041 -11.063 1.00 0.00 N ATOM 956 CA LYS B 4 9.523 14.749 -11.460 1.00 0.00 C ATOM 957 C LYS B 4 8.552 14.920 -12.624 1.00 0.00 C ATOM 958 O LYS B 4 8.556 14.130 -13.568 1.00 0.00 O ATOM 959 CB LYS B 4 8.810 14.078 -10.273 1.00 0.00 C ATOM 960 CG LYS B 4 7.392 14.573 -10.003 1.00 0.00 C ATOM 961 CD LYS B 4 7.391 15.877 -9.218 1.00 0.00 C ATOM 962 CE LYS B 4 6.684 15.724 -7.879 1.00 0.00 C ATOM 963 NZ LYS B 4 7.588 15.168 -6.835 1.00 0.00 N ATOM 0 H LYS B 4 10.200 16.161 -10.056 1.00 0.00 H new ATOM 0 HA LYS B 4 10.343 14.107 -11.782 1.00 0.00 H new ATOM 0 HB2 LYS B 4 8.775 13.003 -10.451 1.00 0.00 H new ATOM 0 HB3 LYS B 4 9.409 14.233 -9.375 1.00 0.00 H new ATOM 0 HG2 LYS B 4 6.871 14.717 -10.949 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.841 13.814 -9.448 1.00 0.00 H new ATOM 0 HD2 LYS B 4 8.418 16.204 -9.053 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.899 16.654 -9.803 1.00 0.00 H new ATOM 0 HE2 LYS B 4 6.307 16.694 -7.554 1.00 0.00 H new ATOM 0 HE3 LYS B 4 5.820 15.070 -7.997 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 7.069 15.079 -5.938 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 7.928 14.231 -7.133 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 8.400 15.805 -6.704 1.00 0.00 H new ATOM 977 N LYS B 5 7.734 15.968 -12.537 1.00 0.00 N ATOM 978 CA LYS B 5 6.746 16.297 -13.550 1.00 0.00 C ATOM 979 C LYS B 5 6.240 15.079 -14.308 1.00 0.00 C ATOM 980 O LYS B 5 6.895 14.576 -15.222 1.00 0.00 O ATOM 981 CB LYS B 5 7.319 17.322 -14.515 1.00 0.00 C ATOM 982 CG LYS B 5 7.639 18.648 -13.852 1.00 0.00 C ATOM 983 CD LYS B 5 6.604 19.010 -12.797 1.00 0.00 C ATOM 984 CE LYS B 5 5.208 19.081 -13.389 1.00 0.00 C ATOM 985 NZ LYS B 5 4.487 20.305 -12.952 1.00 0.00 N ATOM 0 H LYS B 5 7.743 16.617 -11.750 1.00 0.00 H new ATOM 0 HA LYS B 5 5.884 16.717 -13.031 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.226 16.920 -14.967 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.607 17.489 -15.323 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.626 18.597 -13.392 1.00 0.00 H new ATOM 0 HG3 LYS B 5 7.680 19.433 -14.607 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.624 18.270 -11.997 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.860 19.970 -12.349 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.273 19.066 -14.477 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.641 18.199 -13.091 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.538 20.319 -13.376 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.403 20.307 -11.915 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.015 21.147 -13.258 1.00 0.00 H new ATOM 999 N ARG B 6 5.060 14.618 -13.922 1.00 0.00 N ATOM 1000 CA ARG B 6 4.446 13.466 -14.556 1.00 0.00 C ATOM 1001 C ARG B 6 2.962 13.406 -14.209 1.00 0.00 C ATOM 1002 O ARG B 6 2.109 13.437 -15.095 1.00 0.00 O ATOM 1003 CB ARG B 6 5.164 12.195 -14.118 1.00 0.00 C ATOM 1004 CG ARG B 6 5.521 11.275 -15.259 1.00 0.00 C ATOM 1005 CD ARG B 6 6.748 10.456 -14.918 1.00 0.00 C ATOM 1006 NE ARG B 6 7.919 10.856 -15.705 1.00 0.00 N ATOM 1007 CZ ARG B 6 9.165 10.481 -15.423 1.00 0.00 C ATOM 1008 NH1 ARG B 6 9.401 9.669 -14.406 1.00 0.00 N ATOM 1009 NH2 ARG B 6 10.176 10.922 -16.159 1.00 0.00 N ATOM 0 H ARG B 6 4.508 15.028 -13.169 1.00 0.00 H new ATOM 0 HA ARG B 6 4.536 13.556 -15.639 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.075 12.468 -13.585 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.531 11.656 -13.413 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.683 10.612 -15.475 1.00 0.00 H new ATOM 0 HG3 ARG B 6 5.706 11.859 -16.160 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.972 10.565 -13.857 1.00 0.00 H new ATOM 0 HD3 ARG B 6 6.538 9.401 -15.093 1.00 0.00 H new ATOM 0 HE ARG B 6 7.770 11.457 -16.516 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.627 9.328 -13.835 1.00 0.00 H new ATOM 0 HH12 ARG B 6 10.357 9.383 -14.192 1.00 0.00 H new ATOM 0 HH21 ARG B 6 10.000 11.550 -16.943 1.00 0.00 H new ATOM 0 HH22 ARG B 6 11.130 10.633 -15.941 1.00 0.00 H new ATOM 1023 N GLY B 7 2.657 13.346 -12.912 1.00 0.00 N ATOM 1024 CA GLY B 7 1.275 13.318 -12.485 1.00 0.00 C ATOM 1025 C GLY B 7 0.585 12.000 -12.700 1.00 0.00 C ATOM 1026 O GLY B 7 0.514 11.180 -11.796 1.00 0.00 O ATOM 0 H GLY B 7 3.342 13.317 -12.157 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.230 13.569 -11.425 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.726 14.093 -13.020 1.00 0.00 H new ATOM 1030 N THR B 8 0.070 11.794 -13.907 1.00 0.00 N ATOM 1031 CA THR B 8 -0.610 10.555 -14.234 1.00 0.00 C ATOM 1032 C THR B 8 0.195 9.780 -15.248 1.00 0.00 C ATOM 1033 O THR B 8 1.012 10.355 -15.966 1.00 0.00 O ATOM 1034 CB THR B 8 -2.011 10.821 -14.756 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.972 11.528 -15.984 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.841 11.617 -13.790 1.00 0.00 C ATOM 0 H THR B 8 0.112 12.469 -14.670 1.00 0.00 H new ATOM 0 HA THR B 8 -0.702 9.962 -13.324 1.00 0.00 H new ATOM 0 HB THR B 8 -2.467 9.841 -14.895 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.886 11.685 -16.300 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.833 11.780 -14.211 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.930 11.071 -12.851 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.363 12.579 -13.606 1.00 0.00 H new ATOM 1044 N ARG B 9 0.000 8.476 -15.295 1.00 0.00 N ATOM 1045 CA ARG B 9 0.754 7.666 -16.214 1.00 0.00 C ATOM 1046 C ARG B 9 0.092 7.589 -17.600 1.00 0.00 C ATOM 1047 O ARG B 9 0.469 6.750 -18.418 1.00 0.00 O ATOM 1048 CB ARG B 9 0.994 6.271 -15.638 1.00 0.00 C ATOM 1049 CG ARG B 9 1.643 6.243 -14.258 1.00 0.00 C ATOM 1050 CD ARG B 9 2.871 5.373 -14.324 1.00 0.00 C ATOM 1051 NE ARG B 9 3.627 5.323 -13.077 1.00 0.00 N ATOM 1052 CZ ARG B 9 4.920 5.625 -12.971 1.00 0.00 C ATOM 1053 NH1 ARG B 9 5.582 6.142 -13.999 1.00 0.00 N ATOM 1054 NH2 ARG B 9 5.553 5.408 -11.827 1.00 0.00 N ATOM 0 H ARG B 9 -0.666 7.967 -14.714 1.00 0.00 H new ATOM 0 HA ARG B 9 1.720 8.150 -16.353 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.039 5.748 -15.584 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.624 5.713 -16.330 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.910 7.252 -13.945 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.943 5.855 -13.518 1.00 0.00 H new ATOM 0 HD2 ARG B 9 2.573 4.361 -14.598 1.00 0.00 H new ATOM 0 HD3 ARG B 9 3.522 5.739 -15.118 1.00 0.00 H new ATOM 0 HE ARG B 9 3.133 5.038 -12.231 1.00 0.00 H new ATOM 0 HH11 ARG B 9 5.101 6.312 -14.882 1.00 0.00 H new ATOM 0 HH12 ARG B 9 6.572 6.369 -13.906 1.00 0.00 H new ATOM 0 HH21 ARG B 9 5.050 5.012 -11.033 1.00 0.00 H new ATOM 0 HH22 ARG B 9 6.543 5.637 -11.740 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.850 8.504 -17.890 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.472 8.533 -19.206 1.00 0.00 C ATOM 1070 C GLY B 10 -2.921 8.070 -19.252 1.00 0.00 C ATOM 1071 O GLY B 10 -3.503 7.989 -20.334 1.00 0.00 O ATOM 0 H GLY B 10 -1.185 9.215 -17.240 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.421 9.551 -19.591 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -0.887 7.908 -19.880 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.516 7.773 -18.105 1.00 0.00 N ATOM 1076 CA LYS B 11 -4.904 7.334 -18.070 1.00 0.00 C ATOM 1077 C LYS B 11 -5.439 7.455 -16.656 1.00 0.00 C ATOM 1078 O LYS B 11 -6.108 6.557 -16.148 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.028 5.890 -18.566 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.430 5.521 -19.026 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.004 6.567 -19.968 1.00 0.00 C ATOM 1082 CE LYS B 11 -8.050 5.970 -20.897 1.00 0.00 C ATOM 1083 NZ LYS B 11 -8.887 7.020 -21.544 1.00 0.00 N ATOM 0 H LYS B 11 -3.063 7.827 -17.193 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.492 7.970 -18.732 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -4.332 5.737 -19.391 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -4.727 5.213 -17.766 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.406 4.553 -19.527 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.082 5.415 -18.159 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.450 7.374 -19.388 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -6.200 7.006 -20.559 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.555 5.376 -21.666 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.691 5.292 -20.333 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -9.587 6.570 -22.168 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.380 7.571 -20.812 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -8.280 7.652 -22.103 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.112 8.575 -16.018 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.538 8.796 -14.666 1.00 0.00 C ATOM 1099 C GLY B 12 -4.914 7.805 -13.697 1.00 0.00 C ATOM 1100 O GLY B 12 -5.400 7.632 -12.579 1.00 0.00 O ATOM 0 H GLY B 12 -4.558 9.330 -16.423 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.275 9.810 -14.365 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.624 8.719 -14.612 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.825 7.156 -14.123 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.132 6.190 -13.285 1.00 0.00 C ATOM 1106 C ARG B 13 -2.314 6.895 -12.206 1.00 0.00 C ATOM 1107 O ARG B 13 -1.914 6.283 -11.217 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.238 5.310 -14.155 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.997 4.594 -15.257 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.075 3.694 -16.048 1.00 0.00 C ATOM 1111 NE ARG B 13 -2.553 3.465 -17.410 1.00 0.00 N ATOM 1112 CZ ARG B 13 -2.346 4.302 -18.422 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -1.693 5.437 -18.223 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -2.799 4.008 -19.633 1.00 0.00 N ATOM 0 H ARG B 13 -3.409 7.287 -15.045 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.869 5.562 -12.783 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.457 5.925 -14.601 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.742 4.572 -13.525 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.805 4.004 -14.824 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -3.457 5.325 -15.922 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.081 4.139 -16.085 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -1.977 2.737 -15.535 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.078 2.610 -17.596 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -1.348 5.670 -17.292 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -1.535 6.078 -19.001 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.308 3.138 -19.790 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.639 4.652 -20.408 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.092 8.193 -12.396 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.351 8.997 -11.436 1.00 0.00 C ATOM 1130 C LYS B 14 0.099 8.550 -11.300 1.00 0.00 C ATOM 1131 O LYS B 14 0.513 7.550 -11.888 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.065 8.983 -10.109 1.00 0.00 C ATOM 1133 CG LYS B 14 -3.468 9.552 -10.183 1.00 0.00 C ATOM 1134 CD LYS B 14 -4.107 9.613 -8.813 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.645 8.255 -8.393 1.00 0.00 C ATOM 1136 NZ LYS B 14 -6.047 8.044 -8.851 1.00 0.00 N ATOM 0 H LYS B 14 -2.418 8.710 -13.212 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.314 10.021 -11.807 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -2.114 7.958 -9.740 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -1.485 9.555 -9.385 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.435 10.551 -10.617 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.078 8.937 -10.845 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.375 9.958 -8.083 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.918 10.341 -8.820 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.008 7.471 -8.802 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.601 8.168 -7.307 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.375 7.106 -8.544 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.660 8.777 -8.441 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.086 8.101 -9.889 1.00 0.00 H new ATOM 1150 N ILE B 15 0.883 9.341 -10.567 1.00 0.00 N ATOM 1151 CA ILE B 15 2.305 9.075 -10.409 1.00 0.00 C ATOM 1152 C ILE B 15 2.755 9.079 -8.954 1.00 0.00 C ATOM 1153 O ILE B 15 3.475 8.180 -8.518 1.00 0.00 O ATOM 1154 CB ILE B 15 3.100 10.087 -11.265 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.224 9.523 -12.682 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.469 10.427 -10.674 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.580 10.345 -13.733 1.00 0.00 C ATOM 0 H ILE B 15 0.553 10.171 -10.075 1.00 0.00 H new ATOM 0 HA ILE B 15 2.506 8.063 -10.762 1.00 0.00 H new ATOM 0 HB ILE B 15 2.556 11.031 -11.282 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.281 9.412 -12.923 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.786 8.525 -12.701 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.977 11.142 -11.321 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.340 10.863 -9.683 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.067 9.519 -10.596 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.719 9.868 -14.703 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.514 10.436 -13.522 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.033 11.336 -13.748 1.00 0.00 H new ATOM 1169 N HIS B 16 2.318 10.076 -8.213 1.00 0.00 N ATOM 1170 CA HIS B 16 2.649 10.203 -6.788 1.00 0.00 C ATOM 1171 C HIS B 16 4.065 9.707 -6.479 1.00 0.00 C ATOM 1172 O HIS B 16 4.259 8.530 -6.179 1.00 0.00 O ATOM 1173 CB HIS B 16 1.640 9.423 -5.932 1.00 0.00 C ATOM 1174 CG HIS B 16 0.659 8.604 -6.720 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.841 7.549 -7.555 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.696 8.843 -6.706 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.393 7.179 -8.019 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.301 7.974 -7.493 1.00 0.00 N flip ATOM 0 H HIS B 16 1.724 10.825 -8.570 1.00 0.00 H new ATOM 0 HA HIS B 16 2.600 11.264 -6.544 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.187 8.763 -5.259 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.089 10.128 -5.310 1.00 0.00 H new ATOM 0 HD1 HIS B 16 1.732 7.113 -7.793 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -1.187 9.620 -6.139 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.589 6.368 -8.704 1.00 0.00 H new ATOM 1187 N TYR B 17 5.049 10.602 -6.541 1.00 0.00 N ATOM 1188 CA TYR B 17 6.431 10.227 -6.253 1.00 0.00 C ATOM 1189 C TYR B 17 6.623 9.961 -4.764 1.00 0.00 C ATOM 1190 O TYR B 17 7.619 9.296 -4.406 1.00 0.00 O ATOM 1191 CB TYR B 17 7.395 11.316 -6.713 1.00 0.00 C ATOM 1192 CG TYR B 17 7.993 11.051 -8.069 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.218 11.192 -9.199 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.322 10.675 -8.221 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.738 10.967 -10.454 1.00 0.00 C ATOM 1196 CE2 TYR B 17 9.853 10.442 -9.478 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.055 10.590 -10.590 1.00 0.00 C ATOM 1198 OH TYR B 17 9.575 10.368 -11.844 1.00 0.00 O ATOM 1199 OXT TYR B 17 5.777 10.419 -3.967 1.00 0.00 O ATOM 0 H TYR B 17 4.917 11.583 -6.786 1.00 0.00 H new ATOM 0 HA TYR B 17 6.648 9.311 -6.803 1.00 0.00 H new ATOM 0 HB2 TYR B 17 6.869 12.270 -6.736 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.198 11.412 -5.982 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.183 11.484 -9.099 1.00 0.00 H new ATOM 0 HD2 TYR B 17 9.948 10.563 -7.348 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.115 11.086 -11.328 1.00 0.00 H new ATOM 0 HE2 TYR B 17 10.886 10.146 -9.586 1.00 0.00 H new ATOM 0 HH TYR B 17 9.504 11.187 -12.377 1.00 0.00 H new