USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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 Set 1.1: B 14 LYS NZ :NH3+ -140:sc= -0.0461 (180deg=0) USER MOD Set 1.2: B 16 HIS :FLIP no HD1:sc= -10.4! C(o=-13!,f=-10!) USER MOD Single : B 4 LYS NZ :NH3+ -156:sc= -0.318 (180deg=-1.28) 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 17 TYR OH : rot 180:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 11.255 18.224 -12.493 1.00 0.00 N ATOM 932 CA ARG B 3 11.209 17.163 -11.498 1.00 0.00 C ATOM 933 C ARG B 3 9.827 16.508 -11.436 1.00 0.00 C ATOM 934 O ARG B 3 8.808 17.190 -11.524 1.00 0.00 O ATOM 935 CB ARG B 3 11.582 17.745 -10.140 1.00 0.00 C ATOM 936 CG ARG B 3 12.419 16.811 -9.281 1.00 0.00 C ATOM 937 CD ARG B 3 12.419 17.244 -7.823 1.00 0.00 C ATOM 938 NE ARG B 3 11.116 17.044 -7.186 1.00 0.00 N ATOM 939 CZ ARG B 3 10.949 16.869 -5.876 1.00 0.00 C ATOM 940 NH1 ARG B 3 11.994 16.878 -5.057 1.00 0.00 N ATOM 941 NH2 ARG B 3 9.732 16.690 -5.380 1.00 0.00 N ATOM 0 HA ARG B 3 11.921 16.387 -11.780 1.00 0.00 H new ATOM 0 HB2 ARG B 3 12.132 18.674 -10.292 1.00 0.00 H new ATOM 0 HB3 ARG B 3 10.669 17.999 -9.601 1.00 0.00 H new ATOM 0 HG2 ARG B 3 12.030 15.796 -9.360 1.00 0.00 H new ATOM 0 HG3 ARG B 3 13.442 16.790 -9.655 1.00 0.00 H new ATOM 0 HD2 ARG B 3 13.178 16.681 -7.279 1.00 0.00 H new ATOM 0 HD3 ARG B 3 12.695 18.296 -7.758 1.00 0.00 H new ATOM 0 HE ARG B 3 10.287 17.038 -7.780 1.00 0.00 H new ATOM 0 HH11 ARG B 3 12.933 17.020 -5.430 1.00 0.00 H new ATOM 0 HH12 ARG B 3 11.858 16.743 -4.055 1.00 0.00 H new ATOM 0 HH21 ARG B 3 8.923 16.686 -6.002 1.00 0.00 H new ATOM 0 HH22 ARG B 3 9.605 16.556 -4.377 1.00 0.00 H new ATOM 955 N LYS B 4 9.809 15.174 -11.293 1.00 0.00 N ATOM 956 CA LYS B 4 8.560 14.402 -11.228 1.00 0.00 C ATOM 957 C LYS B 4 7.475 15.000 -12.116 1.00 0.00 C ATOM 958 O LYS B 4 6.302 15.017 -11.742 1.00 0.00 O ATOM 959 CB LYS B 4 8.042 14.313 -9.790 1.00 0.00 C ATOM 960 CG LYS B 4 7.391 15.592 -9.289 1.00 0.00 C ATOM 961 CD LYS B 4 7.450 15.686 -7.774 1.00 0.00 C ATOM 962 CE LYS B 4 6.300 14.935 -7.125 1.00 0.00 C ATOM 963 NZ LYS B 4 6.738 14.185 -5.916 1.00 0.00 N ATOM 0 H LYS B 4 10.652 14.605 -11.220 1.00 0.00 H new ATOM 0 HA LYS B 4 8.793 13.401 -11.592 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.320 13.499 -9.724 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.871 14.057 -9.131 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.893 16.454 -9.729 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.352 15.626 -9.617 1.00 0.00 H new ATOM 0 HD2 LYS B 4 8.397 15.280 -7.420 1.00 0.00 H new ATOM 0 HD3 LYS B 4 7.419 16.733 -7.472 1.00 0.00 H new ATOM 0 HE2 LYS B 4 5.515 15.640 -6.850 1.00 0.00 H new ATOM 0 HE3 LYS B 4 5.867 14.241 -7.846 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 6.083 13.396 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 7.697 13.812 -6.067 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 6.740 14.822 -5.094 1.00 0.00 H new ATOM 977 N LYS B 5 7.858 15.493 -13.286 1.00 0.00 N ATOM 978 CA LYS B 5 6.886 16.081 -14.184 1.00 0.00 C ATOM 979 C LYS B 5 6.261 15.019 -15.061 1.00 0.00 C ATOM 980 O LYS B 5 6.790 14.674 -16.116 1.00 0.00 O ATOM 981 CB LYS B 5 7.520 17.177 -15.044 1.00 0.00 C ATOM 982 CG LYS B 5 7.598 18.555 -14.384 1.00 0.00 C ATOM 983 CD LYS B 5 6.824 18.649 -13.069 1.00 0.00 C ATOM 984 CE LYS B 5 5.357 18.971 -13.306 1.00 0.00 C ATOM 985 NZ LYS B 5 4.905 20.113 -12.468 1.00 0.00 N ATOM 0 H LYS B 5 8.819 15.496 -13.627 1.00 0.00 H new ATOM 0 HA LYS B 5 6.104 16.537 -13.577 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.528 16.865 -15.318 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.951 17.266 -15.969 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.644 18.801 -14.199 1.00 0.00 H new ATOM 0 HG3 LYS B 5 7.212 19.303 -15.077 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.908 17.706 -12.529 1.00 0.00 H new ATOM 0 HD3 LYS B 5 7.269 19.419 -12.438 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.201 19.207 -14.359 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.751 18.093 -13.083 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.900 20.305 -12.655 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 5.031 19.877 -11.463 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.467 20.957 -12.699 1.00 0.00 H new ATOM 999 N ARG B 6 5.129 14.503 -14.608 1.00 0.00 N ATOM 1000 CA ARG B 6 4.420 13.477 -15.340 1.00 0.00 C ATOM 1001 C ARG B 6 2.918 13.549 -15.059 1.00 0.00 C ATOM 1002 O ARG B 6 2.113 13.611 -15.987 1.00 0.00 O ATOM 1003 CB ARG B 6 4.985 12.113 -14.978 1.00 0.00 C ATOM 1004 CG ARG B 6 4.939 11.118 -16.115 1.00 0.00 C ATOM 1005 CD ARG B 6 5.521 9.793 -15.681 1.00 0.00 C ATOM 1006 NE ARG B 6 6.689 9.410 -16.474 1.00 0.00 N ATOM 1007 CZ ARG B 6 7.922 9.289 -15.971 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.161 9.569 -14.698 1.00 0.00 N ATOM 1009 NH2 ARG B 6 8.922 8.888 -16.744 1.00 0.00 N ATOM 0 H ARG B 6 4.684 14.782 -13.734 1.00 0.00 H new ATOM 0 HA ARG B 6 4.558 13.639 -16.409 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.018 12.232 -14.652 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.428 11.711 -14.132 1.00 0.00 H new ATOM 0 HG2 ARG B 6 3.909 10.980 -16.444 1.00 0.00 H new ATOM 0 HG3 ARG B 6 5.496 11.505 -16.968 1.00 0.00 H new ATOM 0 HD2 ARG B 6 5.802 9.850 -14.629 1.00 0.00 H new ATOM 0 HD3 ARG B 6 4.758 9.019 -15.766 1.00 0.00 H new ATOM 0 HE ARG B 6 6.555 9.225 -17.468 1.00 0.00 H new ATOM 0 HH11 ARG B 6 7.401 9.880 -14.093 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.105 9.474 -14.323 1.00 0.00 H new ATOM 0 HH21 ARG B 6 8.752 8.671 -17.726 1.00 0.00 H new ATOM 0 HH22 ARG B 6 9.861 8.797 -16.357 1.00 0.00 H new ATOM 1023 N GLY B 7 2.543 13.567 -13.778 1.00 0.00 N ATOM 1024 CA GLY B 7 1.140 13.668 -13.429 1.00 0.00 C ATOM 1025 C GLY B 7 0.392 12.360 -13.432 1.00 0.00 C ATOM 1026 O GLY B 7 0.353 11.667 -12.430 1.00 0.00 O ATOM 0 H GLY B 7 3.183 13.514 -12.985 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.058 14.115 -12.438 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.655 14.350 -14.127 1.00 0.00 H new ATOM 1030 N THR B 8 -0.203 12.019 -14.567 1.00 0.00 N ATOM 1031 CA THR B 8 -0.947 10.775 -14.687 1.00 0.00 C ATOM 1032 C THR B 8 -0.177 9.788 -15.544 1.00 0.00 C ATOM 1033 O THR B 8 0.688 10.183 -16.325 1.00 0.00 O ATOM 1034 CB THR B 8 -2.318 11.029 -15.305 1.00 0.00 C ATOM 1035 OG1 THR B 8 -2.198 11.373 -16.674 1.00 0.00 O ATOM 1036 CG2 THR B 8 -3.080 12.132 -14.620 1.00 0.00 C ATOM 0 H THR B 8 -0.185 12.585 -15.415 1.00 0.00 H new ATOM 0 HA THR B 8 -1.082 10.358 -13.689 1.00 0.00 H new ATOM 0 HB THR B 8 -2.869 10.096 -15.183 1.00 0.00 H new ATOM 0 HG1 THR B 8 -3.089 11.530 -17.051 1.00 0.00 H new ATOM 0 HG21 THR B 8 -4.046 12.263 -15.107 1.00 0.00 H new ATOM 0 HG22 THR B 8 -3.234 11.872 -13.573 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.512 13.060 -14.684 1.00 0.00 H new ATOM 1044 N ARG B 9 -0.490 8.510 -15.412 1.00 0.00 N ATOM 1045 CA ARG B 9 0.182 7.498 -16.194 1.00 0.00 C ATOM 1046 C ARG B 9 -0.658 7.115 -17.422 1.00 0.00 C ATOM 1047 O ARG B 9 -0.561 5.994 -17.922 1.00 0.00 O ATOM 1048 CB ARG B 9 0.492 6.258 -15.342 1.00 0.00 C ATOM 1049 CG ARG B 9 0.823 6.530 -13.880 1.00 0.00 C ATOM 1050 CD ARG B 9 1.952 5.628 -13.427 1.00 0.00 C ATOM 1051 NE ARG B 9 2.627 6.109 -12.226 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.065 6.149 -11.018 1.00 0.00 C ATOM 1053 NH1 ARG B 9 0.784 5.848 -10.859 1.00 0.00 N ATOM 1054 NH2 ARG B 9 2.787 6.505 -9.966 1.00 0.00 N ATOM 0 H ARG B 9 -1.202 8.155 -14.773 1.00 0.00 H new ATOM 0 HA ARG B 9 1.128 7.914 -16.540 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.366 5.587 -15.383 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.331 5.729 -15.794 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.107 7.574 -13.751 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.059 6.361 -13.262 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.557 4.630 -13.239 1.00 0.00 H new ATOM 0 HD3 ARG B 9 2.680 5.536 -14.233 1.00 0.00 H new ATOM 0 HE ARG B 9 3.589 6.435 -12.317 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.219 5.583 -11.665 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.364 5.882 -9.930 1.00 0.00 H new ATOM 0 HH21 ARG B 9 3.771 6.748 -10.081 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.359 6.536 -9.041 1.00 0.00 H new ATOM 1068 N GLY B 10 -1.466 8.067 -17.919 1.00 0.00 N ATOM 1069 CA GLY B 10 -2.284 7.821 -19.092 1.00 0.00 C ATOM 1070 C GLY B 10 -3.568 7.083 -18.776 1.00 0.00 C ATOM 1071 O GLY B 10 -3.587 5.855 -18.759 1.00 0.00 O ATOM 0 H GLY B 10 -1.562 9.002 -17.523 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -2.526 8.773 -19.565 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -1.708 7.243 -19.815 1.00 0.00 H new ATOM 1075 N LYS B 11 -4.632 7.855 -18.518 1.00 0.00 N ATOM 1076 CA LYS B 11 -5.961 7.336 -18.176 1.00 0.00 C ATOM 1077 C LYS B 11 -6.287 7.717 -16.744 1.00 0.00 C ATOM 1078 O LYS B 11 -6.915 6.955 -16.008 1.00 0.00 O ATOM 1079 CB LYS B 11 -6.082 5.814 -18.357 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.184 5.356 -19.808 1.00 0.00 C ATOM 1081 CD LYS B 11 -6.105 6.521 -20.781 1.00 0.00 C ATOM 1082 CE LYS B 11 -6.140 6.051 -22.226 1.00 0.00 C ATOM 1083 NZ LYS B 11 -6.515 7.149 -23.160 1.00 0.00 N ATOM 0 H LYS B 11 -4.592 8.874 -18.542 1.00 0.00 H new ATOM 0 HA LYS B 11 -6.675 7.785 -18.867 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -5.216 5.336 -17.898 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -6.962 5.465 -17.816 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -5.382 4.650 -20.022 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.124 4.824 -19.955 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.936 7.203 -20.600 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.188 7.082 -20.603 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -5.162 5.657 -22.503 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -6.853 5.232 -22.324 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -6.527 6.787 -24.135 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.459 7.508 -22.912 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -5.821 7.920 -23.086 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.850 8.913 -16.354 1.00 0.00 N ATOM 1098 CA GLY B 12 -6.092 9.391 -15.025 1.00 0.00 C ATOM 1099 C GLY B 12 -5.331 8.620 -13.956 1.00 0.00 C ATOM 1100 O GLY B 12 -5.652 8.726 -12.773 1.00 0.00 O ATOM 0 H GLY B 12 -5.329 9.556 -16.950 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.815 10.444 -14.970 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.160 9.331 -14.814 1.00 0.00 H new ATOM 1104 N ARG B 13 -4.300 7.869 -14.357 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.495 7.127 -13.391 1.00 0.00 C ATOM 1106 C ARG B 13 -2.468 8.070 -12.779 1.00 0.00 C ATOM 1107 O ARG B 13 -1.278 7.950 -13.049 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.756 5.947 -14.044 1.00 0.00 C ATOM 1109 CG ARG B 13 -3.518 5.238 -15.148 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.699 4.084 -15.710 1.00 0.00 C ATOM 1111 NE ARG B 13 -2.588 4.141 -17.166 1.00 0.00 N ATOM 1112 CZ ARG B 13 -2.630 3.073 -17.962 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -2.757 1.854 -17.450 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -2.534 3.221 -19.276 1.00 0.00 N ATOM 0 H ARG B 13 -4.009 7.762 -15.329 1.00 0.00 H new ATOM 0 HA ARG B 13 -4.166 6.727 -12.631 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.813 6.311 -14.451 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.510 5.220 -13.270 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -4.465 4.864 -14.760 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -3.756 5.944 -15.944 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.702 4.101 -15.271 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.159 3.139 -15.419 1.00 0.00 H new ATOM 0 HE ARG B 13 -2.471 5.056 -17.601 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -2.823 1.730 -16.440 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -2.788 1.042 -18.067 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -2.428 4.152 -19.678 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.566 2.403 -19.885 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.928 9.034 -11.991 1.00 0.00 N ATOM 1129 CA LYS B 14 -2.028 10.014 -11.386 1.00 0.00 C ATOM 1130 C LYS B 14 -0.691 9.420 -10.983 1.00 0.00 C ATOM 1131 O LYS B 14 -0.553 8.213 -10.783 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.675 10.685 -10.183 1.00 0.00 C ATOM 1133 CG LYS B 14 -2.798 9.805 -8.963 1.00 0.00 C ATOM 1134 CD LYS B 14 -4.000 8.887 -9.064 1.00 0.00 C ATOM 1135 CE LYS B 14 -3.629 7.580 -9.733 1.00 0.00 C ATOM 1136 NZ LYS B 14 -3.757 6.418 -8.810 1.00 0.00 N ATOM 0 H LYS B 14 -3.912 9.160 -11.756 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.836 10.760 -12.157 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -2.093 11.569 -9.920 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.669 11.030 -10.467 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -1.892 9.210 -8.849 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -2.886 10.426 -8.072 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.397 8.690 -8.068 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.791 9.378 -9.631 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.269 7.424 -10.601 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -2.604 7.640 -10.099 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -2.963 5.764 -8.963 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -3.745 6.754 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -4.653 5.924 -8.996 1.00 0.00 H new ATOM 1150 N ILE B 15 0.283 10.301 -10.859 1.00 0.00 N ATOM 1151 CA ILE B 15 1.614 9.926 -10.477 1.00 0.00 C ATOM 1152 C ILE B 15 1.842 10.342 -9.033 1.00 0.00 C ATOM 1153 O ILE B 15 1.248 11.310 -8.559 1.00 0.00 O ATOM 1154 CB ILE B 15 2.656 10.567 -11.402 1.00 0.00 C ATOM 1155 CG1 ILE B 15 2.676 9.788 -12.719 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.045 10.608 -10.759 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.419 10.601 -13.931 1.00 0.00 C ATOM 0 H ILE B 15 0.164 11.301 -11.023 1.00 0.00 H new ATOM 0 HA ILE B 15 1.726 8.846 -10.568 1.00 0.00 H new ATOM 0 HB ILE B 15 2.378 11.604 -11.589 1.00 0.00 H new ATOM 0 HG12 ILE B 15 3.647 9.305 -12.823 1.00 0.00 H new ATOM 0 HG13 ILE B 15 1.930 8.995 -12.666 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.752 11.070 -11.449 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.003 11.190 -9.839 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.371 9.593 -10.531 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.454 9.961 -14.813 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.435 11.063 -13.857 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.179 11.377 -14.016 1.00 0.00 H new ATOM 1169 N HIS B 16 2.667 9.601 -8.333 1.00 0.00 N ATOM 1170 CA HIS B 16 2.934 9.887 -6.930 1.00 0.00 C ATOM 1171 C HIS B 16 4.323 9.403 -6.534 1.00 0.00 C ATOM 1172 O HIS B 16 4.471 8.335 -5.950 1.00 0.00 O ATOM 1173 CB HIS B 16 1.873 9.230 -6.027 1.00 0.00 C ATOM 1174 CG HIS B 16 0.684 8.638 -6.749 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.582 7.994 -7.941 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.594 8.656 -6.231 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.723 7.638 -8.109 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.415 8.049 -7.073 1.00 0.00 N flip ATOM 0 H HIS B 16 3.168 8.794 -8.705 1.00 0.00 H new ATOM 0 HA HIS B 16 2.888 10.968 -6.796 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.352 8.443 -5.446 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.512 9.975 -5.318 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -0.880 9.096 -5.287 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.123 7.104 -8.958 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.418 7.922 -6.939 1.00 0.00 H new ATOM 1187 N TYR B 17 5.340 10.190 -6.857 1.00 0.00 N ATOM 1188 CA TYR B 17 6.711 9.820 -6.538 1.00 0.00 C ATOM 1189 C TYR B 17 6.887 9.593 -5.040 1.00 0.00 C ATOM 1190 O TYR B 17 6.672 10.550 -4.268 1.00 0.00 O ATOM 1191 CB TYR B 17 7.676 10.897 -7.016 1.00 0.00 C ATOM 1192 CG TYR B 17 8.044 10.777 -8.471 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.116 11.078 -9.439 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.312 10.373 -8.874 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.421 10.989 -10.778 1.00 0.00 C ATOM 1196 CE2 TYR B 17 9.630 10.276 -10.216 1.00 0.00 C ATOM 1197 CZ TYR B 17 8.680 10.586 -11.164 1.00 0.00 C ATOM 1198 OH TYR B 17 8.992 10.499 -12.501 1.00 0.00 O ATOM 1199 OXT TYR B 17 7.237 8.458 -4.652 1.00 0.00 O ATOM 0 H TYR B 17 5.242 11.084 -7.337 1.00 0.00 H new ATOM 0 HA TYR B 17 6.933 8.886 -7.054 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.229 11.876 -6.843 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.585 10.851 -6.416 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.126 11.391 -9.142 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.057 10.132 -8.130 1.00 0.00 H new ATOM 0 HE1 TYR B 17 6.677 11.234 -11.522 1.00 0.00 H new ATOM 0 HE2 TYR B 17 10.617 9.959 -10.519 1.00 0.00 H new ATOM 0 HH TYR B 17 9.920 10.201 -12.602 1.00 0.00 H new