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+ -144:sc= -0.249 (180deg=-1.23!) USER MOD Single : B 16 HIS :FLIP no HE2:sc= -8.17! C(o=-12!,f=-8.2!) USER MOD Single : B 17 TYR OH : rot 180:sc= -0.671 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 11.065 19.086 -12.418 1.00 0.00 N ATOM 932 CA ARG B 3 11.355 17.840 -11.713 1.00 0.00 C ATOM 933 C ARG B 3 10.375 16.723 -12.095 1.00 0.00 C ATOM 934 O ARG B 3 9.971 16.649 -13.254 1.00 0.00 O ATOM 935 CB ARG B 3 11.390 18.100 -10.203 1.00 0.00 C ATOM 936 CG ARG B 3 12.426 17.265 -9.466 1.00 0.00 C ATOM 937 CD ARG B 3 12.062 17.078 -8.000 1.00 0.00 C ATOM 938 NE ARG B 3 13.151 17.482 -7.111 1.00 0.00 N ATOM 939 CZ ARG B 3 13.395 16.919 -5.928 1.00 0.00 C ATOM 940 NH1 ARG B 3 12.619 15.941 -5.473 1.00 0.00 N ATOM 941 NH2 ARG B 3 14.416 17.339 -5.193 1.00 0.00 N ATOM 0 HA ARG B 3 12.339 17.484 -12.019 1.00 0.00 H new ATOM 0 HB2 ARG B 3 11.596 19.156 -10.029 1.00 0.00 H new ATOM 0 HB3 ARG B 3 10.405 17.894 -9.784 1.00 0.00 H new ATOM 0 HG2 ARG B 3 12.515 16.290 -9.946 1.00 0.00 H new ATOM 0 HG3 ARG B 3 13.401 17.747 -9.540 1.00 0.00 H new ATOM 0 HD2 ARG B 3 11.171 17.662 -7.770 1.00 0.00 H new ATOM 0 HD3 ARG B 3 11.814 16.032 -7.818 1.00 0.00 H new ATOM 0 HE ARG B 3 13.761 18.241 -7.415 1.00 0.00 H new ATOM 0 HH11 ARG B 3 11.829 15.615 -6.030 1.00 0.00 H new ATOM 0 HH12 ARG B 3 12.813 15.516 -4.566 1.00 0.00 H new ATOM 0 HH21 ARG B 3 15.014 18.092 -5.533 1.00 0.00 H new ATOM 0 HH22 ARG B 3 14.604 16.909 -4.287 1.00 0.00 H new ATOM 955 N LYS B 4 10.016 15.838 -11.138 1.00 0.00 N ATOM 956 CA LYS B 4 9.098 14.717 -11.402 1.00 0.00 C ATOM 957 C LYS B 4 8.199 14.992 -12.602 1.00 0.00 C ATOM 958 O LYS B 4 8.004 14.126 -13.455 1.00 0.00 O ATOM 959 CB LYS B 4 8.230 14.430 -10.167 1.00 0.00 C ATOM 960 CG LYS B 4 7.093 15.419 -9.953 1.00 0.00 C ATOM 961 CD LYS B 4 6.304 15.092 -8.695 1.00 0.00 C ATOM 962 CE LYS B 4 6.955 15.689 -7.460 1.00 0.00 C ATOM 963 NZ LYS B 4 6.017 15.736 -6.305 1.00 0.00 N ATOM 0 H LYS B 4 10.351 15.882 -10.176 1.00 0.00 H new ATOM 0 HA LYS B 4 9.712 13.845 -11.628 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.811 13.428 -10.258 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.867 14.431 -9.282 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.496 16.429 -9.879 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.428 15.403 -10.816 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.287 15.473 -8.792 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.229 14.010 -8.582 1.00 0.00 H new ATOM 0 HE2 LYS B 4 7.832 15.100 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS B 4 7.304 16.697 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 6.500 16.150 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 5.192 16.319 -6.552 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 5.703 14.772 -6.073 1.00 0.00 H new ATOM 977 N LYS B 5 7.664 16.211 -12.645 1.00 0.00 N ATOM 978 CA LYS B 5 6.781 16.667 -13.707 1.00 0.00 C ATOM 979 C LYS B 5 6.317 15.547 -14.630 1.00 0.00 C ATOM 980 O LYS B 5 6.775 15.422 -15.766 1.00 0.00 O ATOM 981 CB LYS B 5 7.457 17.769 -14.527 1.00 0.00 C ATOM 982 CG LYS B 5 7.338 19.181 -13.949 1.00 0.00 C ATOM 983 CD LYS B 5 6.474 19.252 -12.693 1.00 0.00 C ATOM 984 CE LYS B 5 4.994 19.207 -13.027 1.00 0.00 C ATOM 985 NZ LYS B 5 4.237 20.295 -12.357 1.00 0.00 N ATOM 0 H LYS B 5 7.837 16.917 -11.930 1.00 0.00 H new ATOM 0 HA LYS B 5 5.891 17.060 -13.215 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.514 17.525 -14.631 1.00 0.00 H new ATOM 0 HB3 LYS B 5 7.029 17.767 -15.530 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.335 19.555 -13.717 1.00 0.00 H new ATOM 0 HG3 LYS B 5 6.918 19.842 -14.707 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.723 18.422 -12.032 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.697 20.170 -12.149 1.00 0.00 H new ATOM 0 HE2 LYS B 5 4.864 19.287 -14.106 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.584 18.243 -12.727 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.231 20.227 -12.613 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.339 20.205 -11.326 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 4.610 21.217 -12.663 1.00 0.00 H new ATOM 999 N ARG B 6 5.374 14.762 -14.136 1.00 0.00 N ATOM 1000 CA ARG B 6 4.800 13.677 -14.905 1.00 0.00 C ATOM 1001 C ARG B 6 3.280 13.684 -14.733 1.00 0.00 C ATOM 1002 O ARG B 6 2.539 13.765 -15.713 1.00 0.00 O ATOM 1003 CB ARG B 6 5.416 12.350 -14.481 1.00 0.00 C ATOM 1004 CG ARG B 6 5.695 11.422 -15.644 1.00 0.00 C ATOM 1005 CD ARG B 6 6.533 10.241 -15.207 1.00 0.00 C ATOM 1006 NE ARG B 6 7.791 10.149 -15.943 1.00 0.00 N ATOM 1007 CZ ARG B 6 8.913 10.771 -15.579 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.924 11.577 -14.525 1.00 0.00 N ATOM 1009 NH2 ARG B 6 10.027 10.590 -16.275 1.00 0.00 N ATOM 0 H ARG B 6 4.989 14.860 -13.197 1.00 0.00 H new ATOM 0 HA ARG B 6 5.022 13.812 -15.964 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.347 12.543 -13.948 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.745 11.853 -13.781 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.754 11.068 -16.065 1.00 0.00 H new ATOM 0 HG3 ARG B 6 6.213 11.968 -16.433 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.744 10.323 -14.141 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.964 9.322 -15.349 1.00 0.00 H new ATOM 0 HE ARG B 6 7.813 9.575 -16.786 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.070 11.724 -13.987 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.786 12.049 -14.253 1.00 0.00 H new ATOM 0 HH21 ARG B 6 10.026 9.975 -17.089 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.885 11.066 -15.997 1.00 0.00 H new ATOM 1023 N GLY B 7 2.812 13.646 -13.480 1.00 0.00 N ATOM 1024 CA GLY B 7 1.385 13.705 -13.229 1.00 0.00 C ATOM 1025 C GLY B 7 0.671 12.379 -13.250 1.00 0.00 C ATOM 1026 O GLY B 7 0.670 11.652 -12.267 1.00 0.00 O ATOM 0 H GLY B 7 3.395 13.576 -12.646 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.223 14.171 -12.257 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.929 14.356 -13.974 1.00 0.00 H new ATOM 1030 N THR B 8 0.046 12.073 -14.380 1.00 0.00 N ATOM 1031 CA THR B 8 -0.684 10.828 -14.533 1.00 0.00 C ATOM 1032 C THR B 8 0.090 9.878 -15.421 1.00 0.00 C ATOM 1033 O THR B 8 0.901 10.310 -16.239 1.00 0.00 O ATOM 1034 CB THR B 8 -2.057 11.103 -15.127 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.953 11.468 -16.493 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.787 12.203 -14.409 1.00 0.00 C ATOM 0 H THR B 8 0.032 12.674 -15.204 1.00 0.00 H new ATOM 0 HA THR B 8 -0.810 10.366 -13.554 1.00 0.00 H new ATOM 0 HB THR B 8 -2.619 10.176 -15.018 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.848 11.639 -16.855 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.761 12.358 -14.874 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.924 11.927 -13.364 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.207 13.124 -14.468 1.00 0.00 H new ATOM 1044 N ARG B 9 -0.149 8.586 -15.270 1.00 0.00 N ATOM 1045 CA ARG B 9 0.554 7.615 -16.080 1.00 0.00 C ATOM 1046 C ARG B 9 -0.243 7.248 -17.339 1.00 0.00 C ATOM 1047 O ARG B 9 -0.064 6.166 -17.897 1.00 0.00 O ATOM 1048 CB ARG B 9 0.899 6.355 -15.277 1.00 0.00 C ATOM 1049 CG ARG B 9 1.015 6.551 -13.770 1.00 0.00 C ATOM 1050 CD ARG B 9 1.942 5.511 -13.185 1.00 0.00 C ATOM 1051 NE ARG B 9 2.686 6.003 -12.027 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.134 6.260 -10.843 1.00 0.00 C ATOM 1053 NH1 ARG B 9 0.827 6.123 -10.665 1.00 0.00 N ATOM 1054 NH2 ARG B 9 2.891 6.665 -9.834 1.00 0.00 N ATOM 0 H ARG B 9 -0.814 8.193 -14.604 1.00 0.00 H new ATOM 0 HA ARG B 9 1.488 8.081 -16.395 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.136 5.601 -15.470 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.843 5.955 -15.648 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.392 7.550 -13.553 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.031 6.474 -13.308 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.361 4.636 -12.893 1.00 0.00 H new ATOM 0 HD3 ARG B 9 2.645 5.185 -13.951 1.00 0.00 H new ATOM 0 HE ARG B 9 3.689 6.159 -12.132 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.236 5.819 -11.439 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.413 6.322 -9.754 1.00 0.00 H new ATOM 0 HH21 ARG B 9 3.896 6.780 -9.965 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.469 6.862 -8.927 1.00 0.00 H new ATOM 1068 N GLY B 10 -1.101 8.168 -17.807 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.871 7.921 -19.013 1.00 0.00 C ATOM 1070 C GLY B 10 -3.236 7.316 -18.751 1.00 0.00 C ATOM 1071 O GLY B 10 -3.372 6.097 -18.692 1.00 0.00 O ATOM 0 H GLY B 10 -1.270 9.073 -17.369 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.997 8.860 -19.552 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -1.306 7.253 -19.664 1.00 0.00 H new ATOM 1075 N LYS B 11 -4.245 8.179 -18.585 1.00 0.00 N ATOM 1076 CA LYS B 11 -5.618 7.759 -18.316 1.00 0.00 C ATOM 1077 C LYS B 11 -5.916 7.960 -16.846 1.00 0.00 C ATOM 1078 O LYS B 11 -6.592 7.148 -16.215 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.875 6.301 -18.719 1.00 0.00 C ATOM 1080 CG LYS B 11 -7.351 5.949 -18.833 1.00 0.00 C ATOM 1081 CD LYS B 11 -8.120 6.999 -19.621 1.00 0.00 C ATOM 1082 CE LYS B 11 -9.380 6.420 -20.242 1.00 0.00 C ATOM 1083 NZ LYS B 11 -10.351 7.482 -20.625 1.00 0.00 N ATOM 0 H LYS B 11 -4.128 9.191 -18.634 1.00 0.00 H new ATOM 0 HA LYS B 11 -6.284 8.372 -18.923 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -5.389 6.107 -19.675 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.409 5.643 -17.985 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.457 4.979 -19.319 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.781 5.855 -17.836 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.385 7.827 -18.963 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.481 7.407 -20.405 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.115 5.836 -21.123 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.851 5.736 -19.536 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.196 7.045 -21.045 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -10.625 8.023 -19.780 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -9.911 8.121 -21.318 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.397 9.058 -16.304 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.606 9.356 -14.924 1.00 0.00 C ATOM 1099 C GLY B 12 -4.962 8.337 -14.004 1.00 0.00 C ATOM 1100 O GLY B 12 -5.476 8.059 -12.921 1.00 0.00 O ATOM 0 H GLY B 12 -4.834 9.742 -16.811 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.203 10.345 -14.704 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.677 9.397 -14.723 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.822 7.781 -14.430 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.107 6.796 -13.628 1.00 0.00 C ATOM 1106 C ARG B 13 -2.210 7.469 -12.577 1.00 0.00 C ATOM 1107 O ARG B 13 -1.542 6.783 -11.805 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.288 5.875 -14.533 1.00 0.00 C ATOM 1109 CG ARG B 13 -3.071 5.354 -15.727 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.424 4.111 -16.307 1.00 0.00 C ATOM 1111 NE ARG B 13 -2.911 3.816 -17.656 1.00 0.00 N ATOM 1112 CZ ARG B 13 -2.128 3.682 -18.728 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -0.812 3.824 -18.629 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -2.666 3.407 -19.908 1.00 0.00 N ATOM 0 H ARG B 13 -3.380 7.999 -15.323 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.843 6.197 -13.091 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.411 6.414 -14.890 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.926 5.030 -13.948 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -4.093 5.127 -15.424 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -3.129 6.128 -16.493 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.342 4.244 -16.333 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.625 3.261 -15.655 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.917 3.705 -17.785 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -0.389 4.038 -17.726 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -0.224 3.719 -19.456 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.676 3.298 -19.995 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.069 3.304 -20.729 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.235 8.813 -12.531 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.468 9.598 -11.557 1.00 0.00 C ATOM 1130 C LYS B 14 -0.026 9.130 -11.400 1.00 0.00 C ATOM 1131 O LYS B 14 0.340 8.060 -11.852 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.179 9.583 -10.212 1.00 0.00 C ATOM 1133 CG LYS B 14 -2.284 8.201 -9.590 1.00 0.00 C ATOM 1134 CD LYS B 14 -3.504 7.452 -10.086 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.598 7.466 -9.048 1.00 0.00 C ATOM 1136 NZ LYS B 14 -4.143 6.902 -7.747 1.00 0.00 N ATOM 0 H LYS B 14 -2.789 9.383 -13.170 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.416 10.616 -11.943 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.649 10.242 -9.524 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.181 9.992 -10.337 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -1.386 7.628 -9.823 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -2.330 8.293 -8.505 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.866 7.907 -11.008 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.234 6.423 -10.322 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.942 8.489 -8.898 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -5.451 6.893 -9.413 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -4.923 6.375 -7.305 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -3.340 6.261 -7.908 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -3.847 7.675 -7.118 1.00 0.00 H new ATOM 1150 N ILE B 15 0.802 9.972 -10.783 1.00 0.00 N ATOM 1151 CA ILE B 15 2.211 9.656 -10.604 1.00 0.00 C ATOM 1152 C ILE B 15 2.694 9.859 -9.180 1.00 0.00 C ATOM 1153 O ILE B 15 3.185 8.926 -8.546 1.00 0.00 O ATOM 1154 CB ILE B 15 3.069 10.475 -11.566 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.046 9.782 -12.915 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.497 10.634 -11.055 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.700 10.670 -14.039 1.00 0.00 C ATOM 0 H ILE B 15 0.519 10.874 -10.401 1.00 0.00 H new ATOM 0 HA ILE B 15 2.317 8.594 -10.826 1.00 0.00 H new ATOM 0 HB ILE B 15 2.662 11.482 -11.652 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.025 9.341 -13.102 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.328 8.962 -12.879 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.075 11.222 -11.768 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.484 11.142 -10.091 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.954 9.651 -10.941 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.705 10.100 -14.968 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.708 11.092 -13.877 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.431 11.476 -14.104 1.00 0.00 H new ATOM 1169 N HIS B 16 2.570 11.086 -8.706 1.00 0.00 N ATOM 1170 CA HIS B 16 3.000 11.469 -7.352 1.00 0.00 C ATOM 1171 C HIS B 16 4.175 10.619 -6.865 1.00 0.00 C ATOM 1172 O HIS B 16 3.984 9.514 -6.356 1.00 0.00 O ATOM 1173 CB HIS B 16 1.842 11.364 -6.355 1.00 0.00 C ATOM 1174 CG HIS B 16 0.754 10.421 -6.770 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.801 9.140 -7.210 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.577 10.763 -6.742 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.485 8.736 -7.429 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.297 9.737 -7.144 1.00 0.00 N flip ATOM 0 H HIS B 16 2.168 11.855 -9.243 1.00 0.00 H new ATOM 0 HA HIS B 16 3.329 12.507 -7.410 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.236 11.043 -5.391 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.412 12.355 -6.210 1.00 0.00 H new ATOM 0 HD1 HIS B 16 1.642 8.581 -7.352 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -0.970 11.722 -6.438 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.787 7.760 -7.778 1.00 0.00 H new ATOM 1187 N TYR B 17 5.390 11.137 -7.022 1.00 0.00 N ATOM 1188 CA TYR B 17 6.581 10.416 -6.600 1.00 0.00 C ATOM 1189 C TYR B 17 6.538 10.114 -5.104 1.00 0.00 C ATOM 1190 O TYR B 17 7.106 9.080 -4.694 1.00 0.00 O ATOM 1191 CB TYR B 17 7.830 11.222 -6.932 1.00 0.00 C ATOM 1192 CG TYR B 17 8.331 10.995 -8.332 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.491 11.204 -9.405 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.630 10.572 -8.581 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.920 11.002 -10.698 1.00 0.00 C ATOM 1196 CE2 TYR B 17 10.073 10.366 -9.875 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.211 10.582 -10.931 1.00 0.00 C ATOM 1198 OH TYR B 17 9.644 10.378 -12.222 1.00 0.00 O ATOM 1199 OXT TYR B 17 5.935 10.913 -4.357 1.00 0.00 O ATOM 0 H TYR B 17 5.573 12.051 -7.437 1.00 0.00 H new ATOM 0 HA TYR B 17 6.612 9.470 -7.140 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.616 12.282 -6.798 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.619 10.964 -6.225 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.477 11.532 -9.228 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.303 10.402 -7.754 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.247 11.172 -11.526 1.00 0.00 H new ATOM 0 HE2 TYR B 17 11.086 10.039 -10.058 1.00 0.00 H new ATOM 0 HH TYR B 17 10.579 10.084 -12.211 1.00 0.00 H new