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+ -179:sc= 0 (180deg=-0.00245) 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 HD1:sc= -8.06! C(o=-9.1!,f=-8.1!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 10.612 18.964 -12.351 1.00 0.00 N ATOM 932 CA ARG B 3 10.364 18.058 -11.251 1.00 0.00 C ATOM 933 C ARG B 3 9.740 16.740 -11.710 1.00 0.00 C ATOM 934 O ARG B 3 9.602 16.494 -12.909 1.00 0.00 O ATOM 935 CB ARG B 3 9.457 18.763 -10.243 1.00 0.00 C ATOM 936 CG ARG B 3 9.934 18.654 -8.803 1.00 0.00 C ATOM 937 CD ARG B 3 8.868 19.120 -7.831 1.00 0.00 C ATOM 938 NE ARG B 3 7.764 18.170 -7.743 1.00 0.00 N ATOM 939 CZ ARG B 3 7.694 17.188 -6.842 1.00 0.00 C ATOM 940 NH1 ARG B 3 8.671 17.012 -5.960 1.00 0.00 N ATOM 941 NH2 ARG B 3 6.649 16.373 -6.829 1.00 0.00 N ATOM 0 HA ARG B 3 11.317 17.799 -10.790 1.00 0.00 H new ATOM 0 HB2 ARG B 3 9.382 19.817 -10.512 1.00 0.00 H new ATOM 0 HB3 ARG B 3 8.454 18.343 -10.316 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.202 17.620 -8.584 1.00 0.00 H new ATOM 0 HG3 ARG B 3 10.836 19.252 -8.671 1.00 0.00 H new ATOM 0 HD2 ARG B 3 9.310 19.256 -6.844 1.00 0.00 H new ATOM 0 HD3 ARG B 3 8.488 20.091 -8.147 1.00 0.00 H new ATOM 0 HE ARG B 3 6.999 18.262 -8.411 1.00 0.00 H new ATOM 0 HH11 ARG B 3 9.483 17.630 -5.968 1.00 0.00 H new ATOM 0 HH12 ARG B 3 8.610 16.259 -5.275 1.00 0.00 H new ATOM 0 HH21 ARG B 3 5.898 16.496 -7.508 1.00 0.00 H new ATOM 0 HH22 ARG B 3 6.596 15.623 -6.140 1.00 0.00 H new ATOM 955 N LYS B 4 9.371 15.894 -10.741 1.00 0.00 N ATOM 956 CA LYS B 4 8.762 14.591 -11.024 1.00 0.00 C ATOM 957 C LYS B 4 7.830 14.669 -12.227 1.00 0.00 C ATOM 958 O LYS B 4 7.857 13.809 -13.106 1.00 0.00 O ATOM 959 CB LYS B 4 7.996 14.092 -9.793 1.00 0.00 C ATOM 960 CG LYS B 4 6.572 14.623 -9.676 1.00 0.00 C ATOM 961 CD LYS B 4 5.845 14.013 -8.488 1.00 0.00 C ATOM 962 CE LYS B 4 4.470 14.632 -8.300 1.00 0.00 C ATOM 963 NZ LYS B 4 3.397 13.794 -8.903 1.00 0.00 N ATOM 0 H LYS B 4 9.485 16.092 -9.747 1.00 0.00 H new ATOM 0 HA LYS B 4 9.559 13.887 -11.261 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.963 13.003 -9.818 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.550 14.374 -8.897 1.00 0.00 H new ATOM 0 HG2 LYS B 4 6.595 15.708 -9.572 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.024 14.402 -10.592 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.744 12.938 -8.635 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.437 14.157 -7.584 1.00 0.00 H new ATOM 0 HE2 LYS B 4 4.273 14.763 -7.236 1.00 0.00 H new ATOM 0 HE3 LYS B 4 4.453 15.624 -8.752 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 2.476 14.259 -8.768 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 3.579 13.675 -9.920 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 3.385 12.862 -8.442 1.00 0.00 H new ATOM 977 N LYS B 5 7.017 15.718 -12.262 1.00 0.00 N ATOM 978 CA LYS B 5 6.089 15.936 -13.349 1.00 0.00 C ATOM 979 C LYS B 5 5.353 14.641 -13.721 1.00 0.00 C ATOM 980 O LYS B 5 5.204 13.760 -12.876 1.00 0.00 O ATOM 981 CB LYS B 5 6.854 16.546 -14.522 1.00 0.00 C ATOM 982 CG LYS B 5 6.870 18.079 -14.544 1.00 0.00 C ATOM 983 CD LYS B 5 6.553 18.711 -13.188 1.00 0.00 C ATOM 984 CE LYS B 5 5.268 19.525 -13.227 1.00 0.00 C ATOM 985 NZ LYS B 5 4.937 20.092 -11.891 1.00 0.00 N ATOM 0 H LYS B 5 6.987 16.435 -11.537 1.00 0.00 H new ATOM 0 HA LYS B 5 5.310 16.635 -13.045 1.00 0.00 H new ATOM 0 HB2 LYS B 5 7.882 16.185 -14.495 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.414 16.187 -15.452 1.00 0.00 H new ATOM 0 HG2 LYS B 5 7.851 18.420 -14.874 1.00 0.00 H new ATOM 0 HG3 LYS B 5 6.146 18.432 -15.279 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.464 17.928 -12.435 1.00 0.00 H new ATOM 0 HD3 LYS B 5 7.380 19.353 -12.885 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.371 20.334 -13.951 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.447 18.894 -13.569 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 4.056 20.640 -11.955 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.815 19.319 -11.206 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.709 20.714 -11.577 1.00 0.00 H new ATOM 999 N ARG B 6 4.853 14.534 -14.958 1.00 0.00 N ATOM 1000 CA ARG B 6 4.100 13.358 -15.385 1.00 0.00 C ATOM 1001 C ARG B 6 2.695 13.398 -14.805 1.00 0.00 C ATOM 1002 O ARG B 6 1.712 13.449 -15.541 1.00 0.00 O ATOM 1003 CB ARG B 6 4.755 12.054 -14.956 1.00 0.00 C ATOM 1004 CG ARG B 6 6.213 11.938 -15.292 1.00 0.00 C ATOM 1005 CD ARG B 6 6.745 10.651 -14.710 1.00 0.00 C ATOM 1006 NE ARG B 6 8.034 10.268 -15.274 1.00 0.00 N ATOM 1007 CZ ARG B 6 9.178 10.905 -15.030 1.00 0.00 C ATOM 1008 NH1 ARG B 6 9.194 11.996 -14.277 1.00 0.00 N ATOM 1009 NH2 ARG B 6 10.312 10.452 -15.547 1.00 0.00 N ATOM 0 H ARG B 6 4.958 15.249 -15.677 1.00 0.00 H new ATOM 0 HA ARG B 6 4.075 13.387 -16.474 1.00 0.00 H new ATOM 0 HB2 ARG B 6 4.636 11.942 -13.878 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.222 11.226 -15.424 1.00 0.00 H new ATOM 0 HG2 ARG B 6 6.353 11.950 -16.373 1.00 0.00 H new ATOM 0 HG3 ARG B 6 6.762 12.789 -14.890 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.843 10.759 -13.630 1.00 0.00 H new ATOM 0 HD3 ARG B 6 6.024 9.852 -14.886 1.00 0.00 H new ATOM 0 HE ARG B 6 8.061 9.460 -15.896 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.326 12.354 -13.879 1.00 0.00 H new ATOM 0 HH12 ARG B 6 10.075 12.477 -14.095 1.00 0.00 H new ATOM 0 HH21 ARG B 6 10.308 9.616 -16.131 1.00 0.00 H new ATOM 0 HH22 ARG B 6 11.188 10.940 -15.360 1.00 0.00 H new ATOM 1023 N GLY B 7 2.605 13.364 -13.472 1.00 0.00 N ATOM 1024 CA GLY B 7 1.318 13.392 -12.817 1.00 0.00 C ATOM 1025 C GLY B 7 0.546 12.107 -12.952 1.00 0.00 C ATOM 1026 O GLY B 7 0.279 11.438 -11.965 1.00 0.00 O ATOM 0 H GLY B 7 3.405 13.318 -12.841 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.463 13.610 -11.759 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.726 14.207 -13.232 1.00 0.00 H new ATOM 1030 N THR B 8 0.196 11.757 -14.184 1.00 0.00 N ATOM 1031 CA THR B 8 -0.531 10.530 -14.448 1.00 0.00 C ATOM 1032 C THR B 8 0.320 9.625 -15.313 1.00 0.00 C ATOM 1033 O THR B 8 1.179 10.104 -16.051 1.00 0.00 O ATOM 1034 CB THR B 8 -1.854 10.830 -15.146 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.641 11.211 -16.493 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.638 11.930 -14.476 1.00 0.00 C ATOM 0 H THR B 8 0.406 12.310 -15.015 1.00 0.00 H new ATOM 0 HA THR B 8 -0.750 10.034 -13.503 1.00 0.00 H new ATOM 0 HB THR B 8 -2.428 9.905 -15.089 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.503 11.397 -16.921 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.568 12.096 -15.019 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.864 11.642 -13.449 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.049 12.847 -14.475 1.00 0.00 H new ATOM 1044 N ARG B 9 0.103 8.324 -15.230 1.00 0.00 N ATOM 1045 CA ARG B 9 0.887 7.405 -16.025 1.00 0.00 C ATOM 1046 C ARG B 9 0.184 7.059 -17.345 1.00 0.00 C ATOM 1047 O ARG B 9 0.476 6.031 -17.955 1.00 0.00 O ATOM 1048 CB ARG B 9 1.217 6.130 -15.244 1.00 0.00 C ATOM 1049 CG ARG B 9 1.661 6.342 -13.803 1.00 0.00 C ATOM 1050 CD ARG B 9 2.997 5.666 -13.574 1.00 0.00 C ATOM 1051 NE ARG B 9 3.696 6.190 -12.405 1.00 0.00 N ATOM 1052 CZ ARG B 9 3.979 5.471 -11.317 1.00 0.00 C ATOM 1053 NH1 ARG B 9 3.811 4.158 -11.315 1.00 0.00 N ATOM 1054 NH2 ARG B 9 4.469 6.064 -10.238 1.00 0.00 N ATOM 0 H ARG B 9 -0.598 7.889 -14.630 1.00 0.00 H new ATOM 0 HA ARG B 9 1.823 7.909 -16.264 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.337 5.486 -15.244 1.00 0.00 H new ATOM 0 HB3 ARG B 9 2.004 5.594 -15.774 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.741 7.408 -13.590 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.915 5.936 -13.119 1.00 0.00 H new ATOM 0 HD2 ARG B 9 2.842 4.594 -13.450 1.00 0.00 H new ATOM 0 HD3 ARG B 9 3.623 5.797 -14.457 1.00 0.00 H new ATOM 0 HE ARG B 9 3.987 7.168 -12.421 1.00 0.00 H new ATOM 0 HH11 ARG B 9 3.462 3.687 -12.150 1.00 0.00 H new ATOM 0 HH12 ARG B 9 4.030 3.617 -10.478 1.00 0.00 H new ATOM 0 HH21 ARG B 9 4.630 7.071 -10.238 1.00 0.00 H new ATOM 0 HH22 ARG B 9 4.685 5.513 -9.407 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.720 7.938 -17.804 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.408 7.710 -19.062 1.00 0.00 C ATOM 1070 C GLY B 10 -2.760 7.044 -18.900 1.00 0.00 C ATOM 1071 O GLY B 10 -2.853 5.819 -18.923 1.00 0.00 O ATOM 0 H GLY B 10 -0.982 8.799 -17.323 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.541 8.664 -19.572 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -0.781 7.090 -19.703 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.802 7.864 -18.728 1.00 0.00 N ATOM 1076 CA LYS B 11 -5.173 7.394 -18.548 1.00 0.00 C ATOM 1077 C LYS B 11 -5.567 7.567 -17.095 1.00 0.00 C ATOM 1078 O LYS B 11 -6.258 6.728 -16.517 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.355 5.932 -18.982 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.811 5.517 -19.148 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.633 6.594 -19.839 1.00 0.00 C ATOM 1082 CE LYS B 11 -8.934 6.035 -20.392 1.00 0.00 C ATOM 1083 NZ LYS B 11 -9.924 7.110 -20.678 1.00 0.00 N ATOM 0 H LYS B 11 -3.713 8.880 -18.710 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.822 7.991 -19.188 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -4.832 5.775 -19.926 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -4.884 5.282 -18.245 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.862 4.595 -19.727 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.241 5.304 -18.170 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.851 7.395 -19.133 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.051 7.033 -20.649 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -8.730 5.477 -21.306 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.359 5.331 -19.677 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -10.797 6.687 -21.053 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -10.139 7.626 -19.801 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -9.529 7.768 -21.380 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.116 8.674 -16.510 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.419 8.954 -15.142 1.00 0.00 C ATOM 1099 C GLY B 12 -4.826 7.939 -14.180 1.00 0.00 C ATOM 1100 O GLY B 12 -5.382 7.699 -13.109 1.00 0.00 O ATOM 0 H GLY B 12 -4.543 9.379 -16.974 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.046 9.946 -14.889 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.501 8.978 -15.013 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.678 7.357 -14.546 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.014 6.388 -13.679 1.00 0.00 C ATOM 1106 C ARG B 13 -2.227 7.096 -12.570 1.00 0.00 C ATOM 1107 O ARG B 13 -1.653 6.441 -11.703 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.078 5.488 -14.484 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.679 4.973 -15.781 1.00 0.00 C ATOM 1110 CD ARG B 13 -1.849 3.835 -16.352 1.00 0.00 C ATOM 1111 NE ARG B 13 -1.968 3.732 -17.804 1.00 0.00 N ATOM 1112 CZ ARG B 13 -2.978 3.126 -18.426 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -3.960 2.570 -17.726 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -3.007 3.073 -19.751 1.00 0.00 N ATOM 0 H ARG B 13 -3.197 7.540 -15.427 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.787 5.770 -13.221 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.167 6.041 -14.712 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.789 4.637 -13.867 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.698 4.631 -15.603 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.738 5.785 -16.506 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -0.802 3.983 -16.086 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.164 2.896 -15.897 1.00 0.00 H new ATOM 0 HE ARG B 13 -1.234 4.149 -18.376 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.943 2.606 -16.707 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -4.731 2.107 -18.208 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -2.255 3.497 -20.295 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -3.781 2.609 -20.226 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.229 8.436 -12.601 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.549 9.261 -11.604 1.00 0.00 C ATOM 1130 C LYS B 14 -0.128 8.819 -11.307 1.00 0.00 C ATOM 1131 O LYS B 14 0.318 7.744 -11.705 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.346 9.308 -10.310 1.00 0.00 C ATOM 1133 CG LYS B 14 -2.535 7.955 -9.664 1.00 0.00 C ATOM 1134 CD LYS B 14 -3.817 7.296 -10.134 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.950 7.607 -9.188 1.00 0.00 C ATOM 1136 NZ LYS B 14 -6.256 7.743 -9.892 1.00 0.00 N ATOM 0 H LYS B 14 -2.706 8.976 -13.323 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.485 10.256 -12.044 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.841 9.969 -9.606 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.324 9.744 -10.512 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -1.686 7.314 -9.901 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -2.557 8.067 -8.580 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.066 7.645 -11.136 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.675 6.217 -10.199 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -5.023 6.817 -8.441 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.730 8.531 -8.654 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -7.003 7.956 -9.200 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.197 8.514 -10.587 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.481 6.853 -10.381 1.00 0.00 H new ATOM 1150 N ILE B 15 0.571 9.692 -10.591 1.00 0.00 N ATOM 1151 CA ILE B 15 1.938 9.465 -10.200 1.00 0.00 C ATOM 1152 C ILE B 15 2.101 9.784 -8.719 1.00 0.00 C ATOM 1153 O ILE B 15 1.393 10.634 -8.178 1.00 0.00 O ATOM 1154 CB ILE B 15 2.897 10.316 -11.034 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.100 9.635 -12.383 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.225 10.520 -10.315 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.706 10.437 -13.554 1.00 0.00 C ATOM 0 H ILE B 15 0.192 10.582 -10.268 1.00 0.00 H new ATOM 0 HA ILE B 15 2.182 8.417 -10.376 1.00 0.00 H new ATOM 0 HB ILE B 15 2.467 11.306 -11.185 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.152 9.368 -12.483 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.532 8.705 -12.392 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.884 11.129 -10.934 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.051 11.025 -9.365 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.692 9.552 -10.131 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.889 9.866 -14.464 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.646 10.683 -13.487 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.291 11.356 -13.579 1.00 0.00 H new ATOM 1169 N HIS B 16 3.013 9.095 -8.069 1.00 0.00 N ATOM 1170 CA HIS B 16 3.245 9.295 -6.645 1.00 0.00 C ATOM 1171 C HIS B 16 4.681 8.943 -6.286 1.00 0.00 C ATOM 1172 O HIS B 16 5.020 7.770 -6.147 1.00 0.00 O ATOM 1173 CB HIS B 16 2.275 8.445 -5.811 1.00 0.00 C ATOM 1174 CG HIS B 16 1.103 7.906 -6.581 1.00 0.00 C ATOM 1175 ND1 HIS B 16 1.034 7.289 -7.787 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.190 7.960 -6.115 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.277 6.982 -8.019 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -0.994 7.400 -6.999 1.00 0.00 N flip ATOM 0 H HIS B 16 3.610 8.389 -8.500 1.00 0.00 H new ATOM 0 HA HIS B 16 3.070 10.347 -6.418 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.824 7.610 -5.377 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.904 9.047 -4.982 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -0.498 8.392 -5.175 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.661 6.480 -8.895 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.005 7.307 -6.906 1.00 0.00 H new ATOM 1187 N TYR B 17 5.527 9.956 -6.149 1.00 0.00 N ATOM 1188 CA TYR B 17 6.922 9.722 -5.824 1.00 0.00 C ATOM 1189 C TYR B 17 7.117 9.522 -4.326 1.00 0.00 C ATOM 1190 O TYR B 17 7.774 8.531 -3.941 1.00 0.00 O ATOM 1191 CB TYR B 17 7.781 10.873 -6.322 1.00 0.00 C ATOM 1192 CG TYR B 17 8.284 10.661 -7.722 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.440 10.858 -8.792 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.589 10.255 -7.973 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.868 10.661 -10.086 1.00 0.00 C ATOM 1196 CE2 TYR B 17 10.032 10.056 -9.267 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.166 10.259 -10.321 1.00 0.00 C ATOM 1198 OH TYR B 17 9.602 10.059 -11.611 1.00 0.00 O ATOM 1199 OXT TYR B 17 6.612 10.359 -3.546 1.00 0.00 O ATOM 0 H TYR B 17 5.272 10.938 -6.257 1.00 0.00 H new ATOM 0 HA TYR B 17 7.234 8.806 -6.326 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.201 11.795 -6.285 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.630 11.003 -5.651 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.423 11.173 -8.613 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.265 10.093 -7.147 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.191 10.820 -10.912 1.00 0.00 H new ATOM 0 HE2 TYR B 17 11.049 9.744 -9.451 1.00 0.00 H new ATOM 0 HH TYR B 17 10.541 9.779 -11.599 1.00 0.00 H new