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+ 167:sc= -0.0818 (180deg=-0.377) USER MOD Set 1.2: B 16 HIS :FLIP no HE2:sc= -6.02! C(o=-7.9!,f=-6.1!) 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+ -176:sc= 0 (180deg=-0.00794) USER MOD Single : B 17 TYR OH : rot 180:sc= -0.477 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 9.949 19.317 -11.165 1.00 0.00 N ATOM 932 CA ARG B 3 9.610 18.505 -10.003 1.00 0.00 C ATOM 933 C ARG B 3 8.731 17.307 -10.361 1.00 0.00 C ATOM 934 O ARG B 3 7.542 17.468 -10.628 1.00 0.00 O ATOM 935 CB ARG B 3 8.883 19.380 -8.987 1.00 0.00 C ATOM 936 CG ARG B 3 9.526 19.427 -7.624 1.00 0.00 C ATOM 937 CD ARG B 3 10.004 18.065 -7.222 1.00 0.00 C ATOM 938 NE ARG B 3 11.434 17.919 -7.459 1.00 0.00 N ATOM 939 CZ ARG B 3 12.197 16.995 -6.877 1.00 0.00 C ATOM 940 NH1 ARG B 3 11.662 16.123 -6.030 1.00 0.00 N ATOM 941 NH2 ARG B 3 13.494 16.940 -7.143 1.00 0.00 N ATOM 0 HA ARG B 3 10.538 18.112 -9.589 1.00 0.00 H new ATOM 0 HB2 ARG B 3 8.821 20.395 -9.380 1.00 0.00 H new ATOM 0 HB3 ARG B 3 7.861 19.017 -8.880 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.364 20.124 -7.634 1.00 0.00 H new ATOM 0 HG3 ARG B 3 8.811 19.799 -6.891 1.00 0.00 H new ATOM 0 HD2 ARG B 3 9.788 17.898 -6.167 1.00 0.00 H new ATOM 0 HD3 ARG B 3 9.460 17.305 -7.783 1.00 0.00 H new ATOM 0 HE ARG B 3 11.879 18.565 -8.111 1.00 0.00 H new ATOM 0 HH11 ARG B 3 10.664 16.159 -5.823 1.00 0.00 H new ATOM 0 HH12 ARG B 3 12.249 15.417 -5.586 1.00 0.00 H new ATOM 0 HH21 ARG B 3 13.910 17.606 -7.794 1.00 0.00 H new ATOM 0 HH22 ARG B 3 14.077 16.232 -6.696 1.00 0.00 H new ATOM 955 N LYS B 4 9.312 16.101 -10.344 1.00 0.00 N ATOM 956 CA LYS B 4 8.564 14.879 -10.651 1.00 0.00 C ATOM 957 C LYS B 4 7.565 15.114 -11.779 1.00 0.00 C ATOM 958 O LYS B 4 6.429 14.642 -11.724 1.00 0.00 O ATOM 959 CB LYS B 4 7.824 14.388 -9.404 1.00 0.00 C ATOM 960 CG LYS B 4 6.691 15.300 -8.956 1.00 0.00 C ATOM 961 CD LYS B 4 6.066 14.810 -7.662 1.00 0.00 C ATOM 962 CE LYS B 4 6.877 15.249 -6.453 1.00 0.00 C ATOM 963 NZ LYS B 4 6.345 14.675 -5.188 1.00 0.00 N ATOM 0 H LYS B 4 10.295 15.947 -10.121 1.00 0.00 H new ATOM 0 HA LYS B 4 9.277 14.121 -10.974 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.421 13.395 -9.601 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.538 14.285 -8.587 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.070 16.313 -8.819 1.00 0.00 H new ATOM 0 HG3 LYS B 4 5.930 15.347 -9.735 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.049 15.194 -7.579 1.00 0.00 H new ATOM 0 HD3 LYS B 4 5.995 13.722 -7.679 1.00 0.00 H new ATOM 0 HE2 LYS B 4 7.915 14.943 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS B 4 6.871 16.337 -6.388 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 6.926 14.999 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 5.363 14.988 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 6.374 13.637 -5.239 1.00 0.00 H new ATOM 977 N LYS B 5 7.981 15.869 -12.789 1.00 0.00 N ATOM 978 CA LYS B 5 7.095 16.181 -13.898 1.00 0.00 C ATOM 979 C LYS B 5 6.753 14.948 -14.717 1.00 0.00 C ATOM 980 O LYS B 5 7.619 14.308 -15.312 1.00 0.00 O ATOM 981 CB LYS B 5 7.695 17.275 -14.784 1.00 0.00 C ATOM 982 CG LYS B 5 7.389 18.710 -14.341 1.00 0.00 C ATOM 983 CD LYS B 5 6.786 18.810 -12.939 1.00 0.00 C ATOM 984 CE LYS B 5 5.413 19.462 -12.965 1.00 0.00 C ATOM 985 NZ LYS B 5 5.169 20.288 -11.751 1.00 0.00 N ATOM 0 H LYS B 5 8.916 16.271 -12.861 1.00 0.00 H new ATOM 0 HA LYS B 5 6.164 16.554 -13.472 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.777 17.144 -14.815 1.00 0.00 H new ATOM 0 HB3 LYS B 5 7.328 17.139 -15.801 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.309 19.294 -14.373 1.00 0.00 H new ATOM 0 HG3 LYS B 5 6.700 19.161 -15.055 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.708 17.814 -12.504 1.00 0.00 H new ATOM 0 HD3 LYS B 5 7.451 19.387 -12.297 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.325 20.087 -13.854 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.646 18.691 -13.040 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 4.223 20.716 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 5.228 19.687 -10.904 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.885 21.040 -11.693 1.00 0.00 H new ATOM 999 N ARG B 6 5.463 14.634 -14.726 1.00 0.00 N ATOM 1000 CA ARG B 6 4.934 13.490 -15.446 1.00 0.00 C ATOM 1001 C ARG B 6 3.423 13.413 -15.223 1.00 0.00 C ATOM 1002 O ARG B 6 2.648 13.303 -16.173 1.00 0.00 O ATOM 1003 CB ARG B 6 5.626 12.217 -14.977 1.00 0.00 C ATOM 1004 CG ARG B 6 5.751 11.167 -16.060 1.00 0.00 C ATOM 1005 CD ARG B 6 6.361 9.896 -15.511 1.00 0.00 C ATOM 1006 NE ARG B 6 7.587 9.521 -16.217 1.00 0.00 N ATOM 1007 CZ ARG B 6 8.808 9.581 -15.678 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.984 10.063 -14.454 1.00 0.00 N ATOM 1009 NH2 ARG B 6 9.864 9.171 -16.372 1.00 0.00 N ATOM 0 H ARG B 6 4.753 15.172 -14.229 1.00 0.00 H new ATOM 0 HA ARG B 6 5.124 13.600 -16.514 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.620 12.468 -14.608 1.00 0.00 H new ATOM 0 HB3 ARG B 6 5.071 11.798 -14.138 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.768 10.952 -16.479 1.00 0.00 H new ATOM 0 HG3 ARG B 6 6.368 11.549 -16.874 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.580 10.028 -14.451 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.637 9.085 -15.588 1.00 0.00 H new ATOM 0 HE ARG B 6 7.504 9.194 -17.180 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.183 10.392 -13.915 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.921 10.104 -14.052 1.00 0.00 H new ATOM 0 HH21 ARG B 6 9.743 8.810 -17.318 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.795 9.218 -15.959 1.00 0.00 H new ATOM 1023 N GLY B 7 3.014 13.526 -13.956 1.00 0.00 N ATOM 1024 CA GLY B 7 1.605 13.525 -13.625 1.00 0.00 C ATOM 1025 C GLY B 7 0.923 12.188 -13.714 1.00 0.00 C ATOM 1026 O GLY B 7 0.798 11.489 -12.720 1.00 0.00 O ATOM 0 H GLY B 7 3.640 13.618 -13.156 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.487 13.907 -12.611 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.092 14.220 -14.290 1.00 0.00 H new ATOM 1030 N THR B 8 0.466 11.831 -14.907 1.00 0.00 N ATOM 1031 CA THR B 8 -0.214 10.564 -15.097 1.00 0.00 C ATOM 1032 C THR B 8 0.629 9.613 -15.915 1.00 0.00 C ATOM 1033 O THR B 8 1.538 10.031 -16.630 1.00 0.00 O ATOM 1034 CB THR B 8 -1.561 10.768 -15.778 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.395 11.294 -17.082 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.478 11.692 -15.023 1.00 0.00 C ATOM 0 H THR B 8 0.554 12.399 -15.750 1.00 0.00 H new ATOM 0 HA THR B 8 -0.378 10.129 -14.111 1.00 0.00 H new ATOM 0 HB THR B 8 -2.017 9.778 -15.810 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.273 11.415 -17.500 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.419 11.793 -15.564 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.671 11.283 -14.031 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.009 12.671 -14.926 1.00 0.00 H new ATOM 1044 N ARG B 9 0.326 8.332 -15.812 1.00 0.00 N ATOM 1045 CA ARG B 9 1.060 7.332 -16.549 1.00 0.00 C ATOM 1046 C ARG B 9 0.306 6.919 -17.821 1.00 0.00 C ATOM 1047 O ARG B 9 0.477 5.806 -18.318 1.00 0.00 O ATOM 1048 CB ARG B 9 1.339 6.120 -15.659 1.00 0.00 C ATOM 1049 CG ARG B 9 1.610 6.463 -14.203 1.00 0.00 C ATOM 1050 CD ARG B 9 2.687 5.558 -13.640 1.00 0.00 C ATOM 1051 NE ARG B 9 3.326 6.107 -12.447 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.721 6.219 -11.266 1.00 0.00 C ATOM 1053 NH1 ARG B 9 1.443 5.895 -11.132 1.00 0.00 N ATOM 1054 NH2 ARG B 9 3.392 6.666 -10.216 1.00 0.00 N ATOM 0 H ARG B 9 -0.423 7.965 -15.225 1.00 0.00 H new ATOM 0 HA ARG B 9 2.013 7.762 -16.857 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.486 5.444 -15.708 1.00 0.00 H new ATOM 0 HB3 ARG B 9 2.197 5.580 -16.059 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.921 7.504 -14.120 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.695 6.356 -13.621 1.00 0.00 H new ATOM 0 HD2 ARG B 9 2.250 4.589 -13.398 1.00 0.00 H new ATOM 0 HD3 ARG B 9 3.445 5.385 -14.404 1.00 0.00 H new ATOM 0 HE ARG B 9 4.293 6.423 -12.523 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.915 5.557 -11.937 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.987 5.984 -10.224 1.00 0.00 H new ATOM 0 HH21 ARG B 9 4.374 6.925 -10.311 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.927 6.751 -9.312 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.508 7.838 -18.359 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.246 7.566 -19.576 1.00 0.00 C ATOM 1070 C GLY B 10 -2.546 6.831 -19.334 1.00 0.00 C ATOM 1071 O GLY B 10 -2.554 5.609 -19.197 1.00 0.00 O ATOM 0 H GLY B 10 -0.664 8.766 -17.966 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.458 8.508 -20.083 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -0.622 6.976 -20.247 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.643 7.594 -19.266 1.00 0.00 N ATOM 1076 CA LYS B 11 -4.980 7.064 -19.029 1.00 0.00 C ATOM 1077 C LYS B 11 -5.384 7.349 -17.598 1.00 0.00 C ATOM 1078 O LYS B 11 -6.034 6.534 -16.941 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.088 5.563 -19.334 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.483 5.132 -19.757 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.058 6.072 -20.805 1.00 0.00 C ATOM 1082 CE LYS B 11 -8.154 5.404 -21.620 1.00 0.00 C ATOM 1083 NZ LYS B 11 -7.599 4.469 -22.639 1.00 0.00 N ATOM 0 H LYS B 11 -3.621 8.608 -19.376 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.662 7.565 -19.716 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -4.382 5.309 -20.124 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -4.794 4.998 -18.450 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.447 4.118 -20.155 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.139 5.110 -18.887 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.458 6.960 -20.316 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -6.262 6.406 -21.471 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -8.821 4.859 -20.953 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.753 6.167 -22.116 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -8.374 4.086 -23.218 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -6.930 4.979 -23.250 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -7.105 3.688 -22.161 1.00 0.00 H new ATOM 1097 N GLY B 12 -4.999 8.530 -17.125 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.325 8.931 -15.790 1.00 0.00 C ATOM 1099 C GLY B 12 -4.761 8.004 -14.727 1.00 0.00 C ATOM 1100 O GLY B 12 -5.370 7.827 -13.673 1.00 0.00 O ATOM 0 H GLY B 12 -4.462 9.215 -17.657 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -4.948 9.939 -15.619 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.409 8.974 -15.686 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.585 7.429 -14.987 1.00 0.00 N ATOM 1105 CA ARG B 13 -2.950 6.543 -14.012 1.00 0.00 C ATOM 1106 C ARG B 13 -2.262 7.359 -12.920 1.00 0.00 C ATOM 1107 O ARG B 13 -1.899 6.828 -11.871 1.00 0.00 O ATOM 1108 CB ARG B 13 -1.939 5.611 -14.684 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.390 5.078 -16.033 1.00 0.00 C ATOM 1110 CD ARG B 13 -1.600 3.844 -16.433 1.00 0.00 C ATOM 1111 NE ARG B 13 -1.295 3.826 -17.863 1.00 0.00 N ATOM 1112 CZ ARG B 13 -1.335 2.732 -18.623 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -1.629 1.551 -18.092 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -1.066 2.815 -19.920 1.00 0.00 N ATOM 0 H ARG B 13 -3.060 7.559 -15.852 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.731 5.930 -13.561 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -0.998 6.145 -14.812 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.740 4.769 -14.021 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.452 4.835 -15.994 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.268 5.852 -16.791 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -0.671 3.809 -15.864 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.167 2.951 -16.172 1.00 0.00 H new ATOM 0 HE ARG B 13 -1.035 4.707 -18.307 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -1.827 1.475 -17.094 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -1.657 0.719 -18.682 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -0.829 3.716 -20.335 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -1.097 1.978 -20.502 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.106 8.658 -13.170 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.485 9.566 -12.215 1.00 0.00 C ATOM 1130 C LYS B 14 -0.114 9.083 -11.772 1.00 0.00 C ATOM 1131 O LYS B 14 0.245 7.921 -11.951 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.374 9.746 -10.993 1.00 0.00 C ATOM 1133 CG LYS B 14 -3.863 9.674 -11.282 1.00 0.00 C ATOM 1134 CD LYS B 14 -4.455 8.359 -10.805 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.285 8.177 -9.308 1.00 0.00 C ATOM 1136 NZ LYS B 14 -4.729 9.377 -8.546 1.00 0.00 N ATOM 0 H LYS B 14 -2.406 9.106 -14.036 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.359 10.521 -12.725 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -2.122 8.980 -10.260 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -2.151 10.710 -10.536 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.371 10.504 -10.791 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.034 9.785 -12.353 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.515 8.324 -11.058 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.975 7.532 -11.329 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.856 7.308 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.238 7.972 -9.084 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -4.806 9.139 -7.537 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -4.036 10.143 -8.669 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -5.656 9.689 -8.899 1.00 0.00 H new ATOM 1150 N ILE B 15 0.639 9.999 -11.178 1.00 0.00 N ATOM 1151 CA ILE B 15 1.959 9.710 -10.680 1.00 0.00 C ATOM 1152 C ILE B 15 2.034 10.124 -9.215 1.00 0.00 C ATOM 1153 O ILE B 15 1.332 11.040 -8.789 1.00 0.00 O ATOM 1154 CB ILE B 15 3.035 10.436 -11.486 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.221 9.709 -12.814 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.351 10.516 -10.714 1.00 0.00 C ATOM 1157 CD1 ILE B 15 3.106 10.574 -14.008 1.00 0.00 C ATOM 0 H ILE B 15 0.342 10.964 -11.032 1.00 0.00 H new ATOM 0 HA ILE B 15 2.143 8.640 -10.779 1.00 0.00 H new ATOM 0 HB ILE B 15 2.717 11.462 -11.671 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.202 9.233 -12.819 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.480 8.913 -12.885 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.095 11.038 -11.316 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.193 11.058 -9.781 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.705 9.509 -10.493 1.00 0.00 H new ATOM 0 HD11 ILE B 15 3.252 9.975 -14.907 1.00 0.00 H new ATOM 0 HD12 ILE B 15 2.116 11.030 -14.033 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.865 11.355 -13.966 1.00 0.00 H new ATOM 1169 N HIS B 16 2.864 9.450 -8.448 1.00 0.00 N ATOM 1170 CA HIS B 16 3.000 9.755 -7.024 1.00 0.00 C ATOM 1171 C HIS B 16 4.331 9.246 -6.500 1.00 0.00 C ATOM 1172 O HIS B 16 4.417 8.150 -5.953 1.00 0.00 O ATOM 1173 CB HIS B 16 1.847 9.134 -6.230 1.00 0.00 C ATOM 1174 CG HIS B 16 0.659 8.802 -7.078 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.490 7.847 -8.022 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.516 9.523 -7.049 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.767 8.005 -8.542 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.354 9.023 -7.940 1.00 0.00 N flip ATOM 0 H HIS B 16 3.457 8.688 -8.777 1.00 0.00 H new ATOM 0 HA HIS B 16 2.965 10.837 -6.899 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.200 8.227 -5.739 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.542 9.825 -5.444 1.00 0.00 H new ATOM 0 HD1 HIS B 16 1.173 7.140 -8.296 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -0.719 10.363 -6.401 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.207 7.396 -9.318 1.00 0.00 H new ATOM 1187 N TYR B 17 5.372 10.042 -6.687 1.00 0.00 N ATOM 1188 CA TYR B 17 6.701 9.659 -6.252 1.00 0.00 C ATOM 1189 C TYR B 17 6.725 9.331 -4.762 1.00 0.00 C ATOM 1190 O TYR B 17 5.976 9.981 -4.002 1.00 0.00 O ATOM 1191 CB TYR B 17 7.697 10.769 -6.563 1.00 0.00 C ATOM 1192 CG TYR B 17 8.232 10.720 -7.970 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.393 10.963 -9.037 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.566 10.432 -8.230 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.856 10.924 -10.334 1.00 0.00 C ATOM 1196 CE2 TYR B 17 10.043 10.391 -9.527 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.182 10.638 -10.576 1.00 0.00 C ATOM 1198 OH TYR B 17 9.649 10.600 -11.870 1.00 0.00 O ATOM 1199 OXT TYR B 17 7.491 8.427 -4.368 1.00 0.00 O ATOM 0 H TYR B 17 5.320 10.956 -7.137 1.00 0.00 H new ATOM 0 HA TYR B 17 6.987 8.760 -6.798 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.217 11.734 -6.399 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.530 10.705 -5.863 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.353 11.188 -8.852 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.239 10.238 -7.408 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.183 11.117 -11.157 1.00 0.00 H new ATOM 0 HE2 TYR B 17 11.082 10.167 -9.717 1.00 0.00 H new ATOM 0 HH TYR B 17 10.605 10.386 -11.866 1.00 0.00 H new