USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 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+ -173:sc= 0.399 (180deg=0.376) USER MOD Single : B 16 HIS :FLIP no HE2:sc= -3.46 F(o=-7.6!,f=-3.5) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 10.683 19.066 -11.556 1.00 0.00 N ATOM 932 CA ARG B 3 10.619 18.053 -10.508 1.00 0.00 C ATOM 933 C ARG B 3 9.389 17.154 -10.646 1.00 0.00 C ATOM 934 O ARG B 3 8.273 17.638 -10.828 1.00 0.00 O ATOM 935 CB ARG B 3 10.615 18.748 -9.149 1.00 0.00 C ATOM 936 CG ARG B 3 11.591 18.146 -8.151 1.00 0.00 C ATOM 937 CD ARG B 3 11.531 18.861 -6.809 1.00 0.00 C ATOM 938 NE ARG B 3 10.343 18.494 -6.037 1.00 0.00 N ATOM 939 CZ ARG B 3 10.240 18.640 -4.716 1.00 0.00 C ATOM 940 NH1 ARG B 3 11.252 19.139 -4.016 1.00 0.00 N ATOM 941 NH2 ARG B 3 9.124 18.287 -4.094 1.00 0.00 N ATOM 0 HA ARG B 3 11.493 17.409 -10.602 1.00 0.00 H new ATOM 0 HB2 ARG B 3 10.856 19.802 -9.289 1.00 0.00 H new ATOM 0 HB3 ARG B 3 9.609 18.704 -8.732 1.00 0.00 H new ATOM 0 HG2 ARG B 3 11.364 17.089 -8.011 1.00 0.00 H new ATOM 0 HG3 ARG B 3 12.603 18.205 -8.550 1.00 0.00 H new ATOM 0 HD2 ARG B 3 12.425 18.622 -6.232 1.00 0.00 H new ATOM 0 HD3 ARG B 3 11.536 19.939 -6.973 1.00 0.00 H new ATOM 0 HE ARG B 3 9.546 18.103 -6.540 1.00 0.00 H new ATOM 0 HH11 ARG B 3 12.113 19.413 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG B 3 11.168 19.249 -3.005 1.00 0.00 H new ATOM 0 HH21 ARG B 3 8.343 17.903 -4.626 1.00 0.00 H new ATOM 0 HH22 ARG B 3 9.046 18.399 -3.083 1.00 0.00 H new ATOM 955 N LYS B 4 9.608 15.836 -10.552 1.00 0.00 N ATOM 956 CA LYS B 4 8.529 14.847 -10.658 1.00 0.00 C ATOM 957 C LYS B 4 7.535 15.203 -11.761 1.00 0.00 C ATOM 958 O LYS B 4 6.338 14.945 -11.631 1.00 0.00 O ATOM 959 CB LYS B 4 7.793 14.715 -9.318 1.00 0.00 C ATOM 960 CG LYS B 4 6.748 15.795 -9.065 1.00 0.00 C ATOM 961 CD LYS B 4 6.077 15.612 -7.717 1.00 0.00 C ATOM 962 CE LYS B 4 6.973 16.083 -6.588 1.00 0.00 C ATOM 963 NZ LYS B 4 6.416 15.734 -5.252 1.00 0.00 N ATOM 0 H LYS B 4 10.531 15.428 -10.402 1.00 0.00 H new ATOM 0 HA LYS B 4 8.988 13.893 -10.917 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.307 13.740 -9.279 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.525 14.739 -8.511 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.220 16.777 -9.108 1.00 0.00 H new ATOM 0 HG3 LYS B 4 5.996 15.768 -9.854 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.140 16.168 -7.696 1.00 0.00 H new ATOM 0 HD3 LYS B 4 5.828 14.561 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS B 4 7.960 15.635 -6.698 1.00 0.00 H new ATOM 0 HE3 LYS B 4 7.104 17.163 -6.655 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 7.059 16.074 -4.508 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 5.485 16.182 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 6.315 14.702 -5.177 1.00 0.00 H new ATOM 977 N LYS B 5 8.019 15.797 -12.842 1.00 0.00 N ATOM 978 CA LYS B 5 7.133 16.179 -13.927 1.00 0.00 C ATOM 979 C LYS B 5 6.782 14.994 -14.804 1.00 0.00 C ATOM 980 O LYS B 5 7.605 14.483 -15.562 1.00 0.00 O ATOM 981 CB LYS B 5 7.738 17.320 -14.745 1.00 0.00 C ATOM 982 CG LYS B 5 7.289 18.717 -14.311 1.00 0.00 C ATOM 983 CD LYS B 5 6.522 18.727 -12.984 1.00 0.00 C ATOM 984 CE LYS B 5 5.017 18.808 -13.210 1.00 0.00 C ATOM 985 NZ LYS B 5 4.403 19.926 -12.441 1.00 0.00 N ATOM 0 H LYS B 5 9.003 16.021 -12.989 1.00 0.00 H new ATOM 0 HA LYS B 5 6.203 16.538 -13.487 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.824 17.263 -14.677 1.00 0.00 H new ATOM 0 HB3 LYS B 5 7.477 17.177 -15.794 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.165 19.360 -14.220 1.00 0.00 H new ATOM 0 HG3 LYS B 5 6.658 19.146 -15.090 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.758 17.825 -12.419 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.847 19.575 -12.381 1.00 0.00 H new ATOM 0 HE2 LYS B 5 4.816 18.944 -14.273 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.554 17.866 -12.915 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.379 19.949 -12.620 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.574 19.783 -11.425 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 4.827 20.827 -12.740 1.00 0.00 H new ATOM 999 N ARG B 6 5.536 14.565 -14.667 1.00 0.00 N ATOM 1000 CA ARG B 6 5.010 13.435 -15.407 1.00 0.00 C ATOM 1001 C ARG B 6 3.529 13.266 -15.073 1.00 0.00 C ATOM 1002 O ARG B 6 2.680 13.227 -15.963 1.00 0.00 O ATOM 1003 CB ARG B 6 5.809 12.189 -15.053 1.00 0.00 C ATOM 1004 CG ARG B 6 5.939 11.205 -16.194 1.00 0.00 C ATOM 1005 CD ARG B 6 6.650 9.943 -15.746 1.00 0.00 C ATOM 1006 NE ARG B 6 7.952 9.790 -16.394 1.00 0.00 N ATOM 1007 CZ ARG B 6 9.075 10.364 -15.957 1.00 0.00 C ATOM 1008 NH1 ARG B 6 9.058 11.155 -14.892 1.00 0.00 N ATOM 1009 NH2 ARG B 6 10.219 10.148 -16.592 1.00 0.00 N ATOM 0 H ARG B 6 4.861 14.995 -14.035 1.00 0.00 H new ATOM 0 HA ARG B 6 5.101 13.602 -16.480 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.805 12.488 -14.727 1.00 0.00 H new ATOM 0 HB3 ARG B 6 5.333 11.691 -14.208 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.950 10.953 -16.576 1.00 0.00 H new ATOM 0 HG3 ARG B 6 6.490 11.665 -17.014 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.784 9.966 -14.664 1.00 0.00 H new ATOM 0 HD3 ARG B 6 6.028 9.077 -15.972 1.00 0.00 H new ATOM 0 HE ARG B 6 8.005 9.209 -17.231 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.182 11.329 -14.400 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.921 11.589 -14.565 1.00 0.00 H new ATOM 0 HH21 ARG B 6 10.240 9.544 -17.413 1.00 0.00 H new ATOM 0 HH22 ARG B 6 11.078 10.586 -16.259 1.00 0.00 H new ATOM 1023 N GLY B 7 3.225 13.225 -13.771 1.00 0.00 N ATOM 1024 CA GLY B 7 1.850 13.134 -13.327 1.00 0.00 C ATOM 1025 C GLY B 7 1.206 11.779 -13.427 1.00 0.00 C ATOM 1026 O GLY B 7 1.190 11.024 -12.466 1.00 0.00 O ATOM 0 H GLY B 7 3.914 13.254 -13.020 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.804 13.459 -12.288 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.255 13.839 -13.908 1.00 0.00 H new ATOM 1030 N THR B 8 0.639 11.481 -14.583 1.00 0.00 N ATOM 1031 CA THR B 8 -0.036 10.216 -14.784 1.00 0.00 C ATOM 1032 C THR B 8 0.754 9.329 -15.724 1.00 0.00 C ATOM 1033 O THR B 8 1.563 9.819 -16.509 1.00 0.00 O ATOM 1034 CB THR B 8 -1.430 10.466 -15.340 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.365 11.039 -16.633 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.243 11.387 -14.467 1.00 0.00 C ATOM 0 H THR B 8 0.634 12.099 -15.395 1.00 0.00 H new ATOM 0 HA THR B 8 -0.117 9.704 -13.825 1.00 0.00 H new ATOM 0 HB THR B 8 -1.914 9.490 -15.376 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.273 11.189 -16.970 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.229 11.532 -14.909 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.351 10.947 -13.476 1.00 0.00 H new ATOM 0 HG23 THR B 8 -1.738 12.349 -14.384 1.00 0.00 H new ATOM 1044 N ARG B 9 0.523 8.029 -15.658 1.00 0.00 N ATOM 1045 CA ARG B 9 1.227 7.109 -16.525 1.00 0.00 C ATOM 1046 C ARG B 9 0.385 6.764 -17.760 1.00 0.00 C ATOM 1047 O ARG B 9 0.510 5.676 -18.322 1.00 0.00 O ATOM 1048 CB ARG B 9 1.625 5.841 -15.770 1.00 0.00 C ATOM 1049 CG ARG B 9 2.075 6.082 -14.334 1.00 0.00 C ATOM 1050 CD ARG B 9 3.347 5.309 -14.045 1.00 0.00 C ATOM 1051 NE ARG B 9 4.153 5.902 -12.979 1.00 0.00 N ATOM 1052 CZ ARG B 9 3.782 5.946 -11.702 1.00 0.00 C ATOM 1053 NH1 ARG B 9 2.582 5.525 -11.337 1.00 0.00 N ATOM 1054 NH2 ARG B 9 4.608 6.428 -10.787 1.00 0.00 N ATOM 0 H ARG B 9 -0.141 7.593 -15.018 1.00 0.00 H new ATOM 0 HA ARG B 9 2.139 7.601 -16.864 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.778 5.155 -15.763 1.00 0.00 H new ATOM 0 HB3 ARG B 9 2.431 5.347 -16.313 1.00 0.00 H new ATOM 0 HG2 ARG B 9 2.244 7.147 -14.172 1.00 0.00 H new ATOM 0 HG3 ARG B 9 1.290 5.775 -13.643 1.00 0.00 H new ATOM 0 HD2 ARG B 9 3.088 4.287 -13.770 1.00 0.00 H new ATOM 0 HD3 ARG B 9 3.945 5.253 -14.955 1.00 0.00 H new ATOM 0 HE ARG B 9 5.055 6.307 -13.230 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.934 5.163 -12.037 1.00 0.00 H new ATOM 0 HH12 ARG B 9 2.305 5.562 -10.356 1.00 0.00 H new ATOM 0 HH21 ARG B 9 5.531 6.766 -11.060 1.00 0.00 H new ATOM 0 HH22 ARG B 9 4.322 6.461 -9.808 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.459 7.712 -18.191 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.286 7.504 -19.362 1.00 0.00 C ATOM 1070 C GLY B 10 -2.582 6.779 -19.057 1.00 0.00 C ATOM 1071 O GLY B 10 -2.614 5.551 -19.022 1.00 0.00 O ATOM 0 H GLY B 10 -0.578 8.620 -17.742 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.515 8.469 -19.813 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -0.723 6.933 -20.100 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.645 7.557 -18.827 1.00 0.00 N ATOM 1076 CA LYS B 11 -4.972 7.039 -18.510 1.00 0.00 C ATOM 1077 C LYS B 11 -5.241 7.212 -17.029 1.00 0.00 C ATOM 1078 O LYS B 11 -5.850 6.356 -16.386 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.157 5.575 -18.928 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.605 5.210 -19.217 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.267 6.241 -20.118 1.00 0.00 C ATOM 1082 CE LYS B 11 -8.456 5.657 -20.863 1.00 0.00 C ATOM 1083 NZ LYS B 11 -9.348 6.719 -21.403 1.00 0.00 N ATOM 0 H LYS B 11 -3.603 8.576 -18.857 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.696 7.614 -19.088 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -4.556 5.379 -19.816 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -4.777 4.928 -18.137 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.647 4.229 -19.691 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.157 5.135 -18.280 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.595 7.091 -19.519 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -6.538 6.619 -20.835 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -8.100 5.031 -21.681 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.024 5.012 -20.192 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.147 6.280 -21.904 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.708 7.301 -20.620 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -8.813 7.319 -22.063 1.00 0.00 H new ATOM 1097 N GLY B 12 -4.791 8.346 -16.499 1.00 0.00 N ATOM 1098 CA GLY B 12 -4.995 8.643 -15.114 1.00 0.00 C ATOM 1099 C GLY B 12 -4.327 7.657 -14.169 1.00 0.00 C ATOM 1100 O GLY B 12 -4.742 7.529 -13.017 1.00 0.00 O ATOM 0 H GLY B 12 -4.286 9.063 -17.019 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -4.616 9.644 -14.907 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.066 8.659 -14.910 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.280 6.968 -14.633 1.00 0.00 N ATOM 1105 CA ARG B 13 -2.571 6.019 -13.777 1.00 0.00 C ATOM 1106 C ARG B 13 -1.853 6.755 -12.649 1.00 0.00 C ATOM 1107 O ARG B 13 -1.561 6.179 -11.602 1.00 0.00 O ATOM 1108 CB ARG B 13 -1.563 5.191 -14.576 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.120 4.602 -15.861 1.00 0.00 C ATOM 1110 CD ARG B 13 -1.247 3.465 -16.366 1.00 0.00 C ATOM 1111 NE ARG B 13 -0.905 3.614 -17.779 1.00 0.00 N ATOM 1112 CZ ARG B 13 -1.596 3.063 -18.778 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -2.684 2.343 -18.528 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -1.203 3.241 -20.032 1.00 0.00 N ATOM 0 H ARG B 13 -2.911 7.049 -15.581 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.311 5.341 -13.353 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -0.706 5.819 -14.819 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.196 4.380 -13.947 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.133 4.238 -15.689 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.186 5.379 -16.622 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -0.332 3.423 -15.775 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -1.766 2.518 -16.218 1.00 0.00 H new ATOM 0 HE ARG B 13 -0.086 4.175 -18.016 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -2.997 2.208 -17.566 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -3.207 1.925 -19.298 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -0.373 3.799 -20.232 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -1.731 2.820 -20.797 1.00 0.00 H new ATOM 1128 N LYS B 14 -1.586 8.038 -12.872 1.00 0.00 N ATOM 1129 CA LYS B 14 -0.921 8.875 -11.884 1.00 0.00 C ATOM 1130 C LYS B 14 0.497 8.411 -11.600 1.00 0.00 C ATOM 1131 O LYS B 14 0.862 7.273 -11.888 1.00 0.00 O ATOM 1132 CB LYS B 14 -1.736 8.916 -10.621 1.00 0.00 C ATOM 1133 CG LYS B 14 -3.134 9.451 -10.835 1.00 0.00 C ATOM 1134 CD LYS B 14 -3.946 9.344 -9.570 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.353 7.904 -9.287 1.00 0.00 C ATOM 1136 NZ LYS B 14 -5.577 7.514 -10.039 1.00 0.00 N ATOM 0 H LYS B 14 -1.823 8.523 -13.737 1.00 0.00 H new ATOM 0 HA LYS B 14 -0.844 9.882 -12.295 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.798 7.911 -10.203 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -1.224 9.537 -9.885 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.085 10.492 -11.154 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -3.623 8.895 -11.635 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.367 9.731 -8.731 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.838 9.965 -9.655 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -3.534 7.236 -9.555 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.529 7.780 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.888 6.571 -9.730 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.332 8.205 -9.856 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -5.367 7.493 -11.057 1.00 0.00 H new ATOM 1150 N ILE B 15 1.303 9.329 -11.077 1.00 0.00 N ATOM 1151 CA ILE B 15 2.700 9.056 -10.798 1.00 0.00 C ATOM 1152 C ILE B 15 3.048 9.129 -9.315 1.00 0.00 C ATOM 1153 O ILE B 15 3.859 8.341 -8.829 1.00 0.00 O ATOM 1154 CB ILE B 15 3.576 9.997 -11.631 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.704 9.392 -13.027 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.938 10.228 -10.994 1.00 0.00 C ATOM 1157 CD1 ILE B 15 3.453 10.342 -14.134 1.00 0.00 C ATOM 0 H ILE B 15 1.005 10.275 -10.838 1.00 0.00 H new ATOM 0 HA ILE B 15 2.898 8.023 -11.085 1.00 0.00 H new ATOM 0 HB ILE B 15 3.109 10.981 -11.686 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.707 8.979 -13.140 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.005 8.560 -13.114 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.523 10.901 -11.620 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.808 10.672 -10.007 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.461 9.276 -10.897 1.00 0.00 H new ATOM 0 HD11 ILE B 15 3.566 9.827 -15.088 1.00 0.00 H new ATOM 0 HD12 ILE B 15 2.440 10.737 -14.052 1.00 0.00 H new ATOM 0 HD13 ILE B 15 4.168 11.163 -14.078 1.00 0.00 H new ATOM 1169 N HIS B 16 2.425 10.061 -8.609 1.00 0.00 N ATOM 1170 CA HIS B 16 2.645 10.249 -7.168 1.00 0.00 C ATOM 1171 C HIS B 16 3.977 9.651 -6.710 1.00 0.00 C ATOM 1172 O HIS B 16 4.040 8.484 -6.322 1.00 0.00 O ATOM 1173 CB HIS B 16 1.497 9.629 -6.359 1.00 0.00 C ATOM 1174 CG HIS B 16 0.651 8.662 -7.133 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.994 7.614 -7.923 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.726 8.717 -7.154 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.168 7.066 -8.398 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.191 7.748 -7.919 1.00 0.00 N flip ATOM 0 H HIS B 16 1.751 10.712 -9.012 1.00 0.00 H new ATOM 0 HA HIS B 16 2.676 11.324 -6.988 1.00 0.00 H new ATOM 0 HB2 HIS B 16 1.914 9.116 -5.492 1.00 0.00 H new ATOM 0 HB3 HIS B 16 0.861 10.429 -5.981 1.00 0.00 H new ATOM 0 HD1 HIS B 16 1.941 7.294 -8.126 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -1.330 9.440 -6.627 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.236 6.214 -9.058 1.00 0.00 H new ATOM 1187 N TYR B 17 5.041 10.450 -6.761 1.00 0.00 N ATOM 1188 CA TYR B 17 6.361 9.984 -6.356 1.00 0.00 C ATOM 1189 C TYR B 17 6.332 9.391 -4.950 1.00 0.00 C ATOM 1190 O TYR B 17 7.369 8.845 -4.518 1.00 0.00 O ATOM 1191 CB TYR B 17 7.368 11.127 -6.419 1.00 0.00 C ATOM 1192 CG TYR B 17 8.054 11.241 -7.752 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.304 11.326 -8.904 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.438 11.259 -7.861 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.902 11.427 -10.142 1.00 0.00 C ATOM 1196 CE2 TYR B 17 10.052 11.362 -9.095 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.280 11.444 -10.235 1.00 0.00 C ATOM 1198 OH TYR B 17 9.888 11.540 -11.469 1.00 0.00 O ATOM 1199 OXT TYR B 17 5.273 9.479 -4.295 1.00 0.00 O ATOM 0 H TYR B 17 5.013 11.419 -7.078 1.00 0.00 H new ATOM 0 HA TYR B 17 6.665 9.200 -7.049 1.00 0.00 H new ATOM 0 HB2 TYR B 17 6.857 12.065 -6.199 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.119 10.984 -5.642 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.226 11.313 -8.836 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.043 11.192 -6.969 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.297 11.492 -11.034 1.00 0.00 H new ATOM 0 HE2 TYR B 17 11.130 11.378 -9.166 1.00 0.00 H new ATOM 0 HH TYR B 17 10.861 11.540 -11.355 1.00 0.00 H new