USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -8.04! C(o=-11!,f=-8!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 10.804 18.471 -11.519 1.00 0.00 N ATOM 932 CA ARG B 3 10.610 17.302 -10.664 1.00 0.00 C ATOM 933 C ARG B 3 9.164 16.813 -10.683 1.00 0.00 C ATOM 934 O ARG B 3 8.231 17.604 -10.824 1.00 0.00 O ATOM 935 CB ARG B 3 11.045 17.617 -9.231 1.00 0.00 C ATOM 936 CG ARG B 3 11.828 16.492 -8.575 1.00 0.00 C ATOM 937 CD ARG B 3 12.141 16.803 -7.118 1.00 0.00 C ATOM 938 NE ARG B 3 13.412 17.512 -6.963 1.00 0.00 N ATOM 939 CZ ARG B 3 14.113 17.540 -5.831 1.00 0.00 C ATOM 940 NH1 ARG B 3 13.671 16.904 -4.752 1.00 0.00 N ATOM 941 NH2 ARG B 3 15.260 18.206 -5.776 1.00 0.00 N ATOM 0 HA ARG B 3 11.231 16.499 -11.061 1.00 0.00 H new ATOM 0 HB2 ARG B 3 11.656 18.520 -9.235 1.00 0.00 H new ATOM 0 HB3 ARG B 3 10.161 17.833 -8.630 1.00 0.00 H new ATOM 0 HG2 ARG B 3 11.256 15.566 -8.635 1.00 0.00 H new ATOM 0 HG3 ARG B 3 12.757 16.328 -9.121 1.00 0.00 H new ATOM 0 HD2 ARG B 3 11.337 17.406 -6.697 1.00 0.00 H new ATOM 0 HD3 ARG B 3 12.174 15.874 -6.549 1.00 0.00 H new ATOM 0 HE ARG B 3 13.783 18.014 -7.770 1.00 0.00 H new ATOM 0 HH11 ARG B 3 12.790 16.391 -4.788 1.00 0.00 H new ATOM 0 HH12 ARG B 3 14.212 16.929 -3.888 1.00 0.00 H new ATOM 0 HH21 ARG B 3 15.605 18.697 -6.601 1.00 0.00 H new ATOM 0 HH22 ARG B 3 15.796 18.227 -4.909 1.00 0.00 H new ATOM 955 N LYS B 4 8.996 15.492 -10.548 1.00 0.00 N ATOM 956 CA LYS B 4 7.677 14.859 -10.556 1.00 0.00 C ATOM 957 C LYS B 4 6.763 15.486 -11.603 1.00 0.00 C ATOM 958 O LYS B 4 5.561 15.636 -11.379 1.00 0.00 O ATOM 959 CB LYS B 4 7.031 14.928 -9.167 1.00 0.00 C ATOM 960 CG LYS B 4 6.232 16.198 -8.898 1.00 0.00 C ATOM 961 CD LYS B 4 6.521 16.755 -7.515 1.00 0.00 C ATOM 962 CE LYS B 4 7.985 17.129 -7.374 1.00 0.00 C ATOM 963 NZ LYS B 4 8.248 17.890 -6.121 1.00 0.00 N ATOM 0 H LYS B 4 9.769 14.837 -10.431 1.00 0.00 H new ATOM 0 HA LYS B 4 7.818 13.811 -10.821 1.00 0.00 H new ATOM 0 HB2 LYS B 4 6.373 14.068 -9.044 1.00 0.00 H new ATOM 0 HB3 LYS B 4 7.813 14.841 -8.413 1.00 0.00 H new ATOM 0 HG2 LYS B 4 6.474 16.948 -9.651 1.00 0.00 H new ATOM 0 HG3 LYS B 4 5.167 15.985 -8.991 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.899 17.632 -7.335 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.256 16.016 -6.759 1.00 0.00 H new ATOM 0 HE2 LYS B 4 8.593 16.224 -7.383 1.00 0.00 H new ATOM 0 HE3 LYS B 4 8.291 17.727 -8.232 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 9.259 18.126 -6.064 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 7.688 18.766 -6.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 7.981 17.310 -5.300 1.00 0.00 H new ATOM 977 N LYS B 5 7.331 15.854 -12.744 1.00 0.00 N ATOM 978 CA LYS B 5 6.542 16.464 -13.793 1.00 0.00 C ATOM 979 C LYS B 5 6.089 15.429 -14.801 1.00 0.00 C ATOM 980 O LYS B 5 6.492 15.438 -15.964 1.00 0.00 O ATOM 981 CB LYS B 5 7.325 17.589 -14.471 1.00 0.00 C ATOM 982 CG LYS B 5 6.938 19.001 -14.033 1.00 0.00 C ATOM 983 CD LYS B 5 6.031 19.029 -12.803 1.00 0.00 C ATOM 984 CE LYS B 5 4.561 19.051 -13.198 1.00 0.00 C ATOM 985 NZ LYS B 5 3.879 20.280 -12.712 1.00 0.00 N ATOM 0 H LYS B 5 8.321 15.741 -12.960 1.00 0.00 H new ATOM 0 HA LYS B 5 5.650 16.898 -13.341 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.387 17.442 -14.274 1.00 0.00 H new ATOM 0 HB3 LYS B 5 7.187 17.509 -15.549 1.00 0.00 H new ATOM 0 HG2 LYS B 5 7.844 19.568 -13.820 1.00 0.00 H new ATOM 0 HG3 LYS B 5 6.434 19.504 -14.858 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.230 18.155 -12.182 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.260 19.907 -12.200 1.00 0.00 H new ATOM 0 HE2 LYS B 5 4.475 18.992 -14.283 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.061 18.172 -12.790 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 2.880 20.260 -13.000 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 3.940 20.323 -11.675 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 4.340 21.118 -13.121 1.00 0.00 H new ATOM 999 N ARG B 6 5.227 14.549 -14.328 1.00 0.00 N ATOM 1000 CA ARG B 6 4.668 13.498 -15.148 1.00 0.00 C ATOM 1001 C ARG B 6 3.154 13.455 -14.956 1.00 0.00 C ATOM 1002 O ARG B 6 2.398 13.479 -15.925 1.00 0.00 O ATOM 1003 CB ARG B 6 5.308 12.170 -14.784 1.00 0.00 C ATOM 1004 CG ARG B 6 5.353 11.192 -15.934 1.00 0.00 C ATOM 1005 CD ARG B 6 6.004 9.895 -15.510 1.00 0.00 C ATOM 1006 NE ARG B 6 7.338 9.740 -16.091 1.00 0.00 N ATOM 1007 CZ ARG B 6 8.464 10.146 -15.497 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.420 10.780 -14.332 1.00 0.00 N ATOM 1009 NH2 ARG B 6 9.638 9.926 -16.073 1.00 0.00 N ATOM 0 H ARG B 6 4.896 14.545 -13.363 1.00 0.00 H new ATOM 0 HA ARG B 6 4.875 13.696 -16.200 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.323 12.349 -14.429 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.755 11.723 -13.958 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.342 10.997 -16.291 1.00 0.00 H new ATOM 0 HG3 ARG B 6 5.907 11.627 -16.766 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.075 9.863 -14.423 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.376 9.057 -15.813 1.00 0.00 H new ATOM 0 HE ARG B 6 7.413 9.295 -17.006 1.00 0.00 H new ATOM 0 HH11 ARG B 6 7.522 10.961 -13.883 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.284 11.087 -13.885 1.00 0.00 H new ATOM 0 HH21 ARG B 6 9.683 9.446 -16.972 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.496 10.237 -15.617 1.00 0.00 H new ATOM 1023 N GLY B 7 2.714 13.434 -13.695 1.00 0.00 N ATOM 1024 CA GLY B 7 1.297 13.444 -13.412 1.00 0.00 C ATOM 1025 C GLY B 7 0.614 12.111 -13.466 1.00 0.00 C ATOM 1026 O GLY B 7 0.600 11.377 -12.493 1.00 0.00 O ATOM 0 H GLY B 7 3.317 13.410 -12.873 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.146 13.869 -12.420 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.808 14.111 -14.122 1.00 0.00 H new ATOM 1030 N THR B 8 0.033 11.808 -14.614 1.00 0.00 N ATOM 1031 CA THR B 8 -0.675 10.557 -14.806 1.00 0.00 C ATOM 1032 C THR B 8 0.178 9.610 -15.615 1.00 0.00 C ATOM 1033 O THR B 8 1.059 10.046 -16.356 1.00 0.00 O ATOM 1034 CB THR B 8 -1.995 10.820 -15.518 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.792 10.980 -16.912 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.690 12.061 -15.009 1.00 0.00 C ATOM 0 H THR B 8 0.039 12.417 -15.432 1.00 0.00 H new ATOM 0 HA THR B 8 -0.882 10.103 -13.837 1.00 0.00 H new ATOM 0 HB THR B 8 -2.622 9.952 -15.314 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.652 11.146 -17.351 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.626 12.202 -15.550 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.899 11.950 -13.945 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.047 12.928 -15.164 1.00 0.00 H new ATOM 1044 N ARG B 9 -0.059 8.319 -15.476 1.00 0.00 N ATOM 1045 CA ARG B 9 0.733 7.361 -16.208 1.00 0.00 C ATOM 1046 C ARG B 9 0.107 6.999 -17.561 1.00 0.00 C ATOM 1047 O ARG B 9 0.548 6.046 -18.203 1.00 0.00 O ATOM 1048 CB ARG B 9 1.002 6.110 -15.373 1.00 0.00 C ATOM 1049 CG ARG B 9 1.051 6.348 -13.869 1.00 0.00 C ATOM 1050 CD ARG B 9 1.965 5.337 -13.207 1.00 0.00 C ATOM 1051 NE ARG B 9 2.854 5.940 -12.218 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.503 6.184 -10.957 1.00 0.00 C ATOM 1053 NH1 ARG B 9 1.264 5.948 -10.551 1.00 0.00 N ATOM 1054 NH2 ARG B 9 3.389 6.681 -10.105 1.00 0.00 N ATOM 0 H ARG B 9 -0.780 7.920 -14.875 1.00 0.00 H new ATOM 0 HA ARG B 9 1.690 7.839 -16.419 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.227 5.374 -15.586 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.950 5.675 -15.690 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.406 7.358 -13.665 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.048 6.272 -13.449 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.361 4.569 -12.725 1.00 0.00 H new ATOM 0 HD3 ARG B 9 2.563 4.840 -13.971 1.00 0.00 H new ATOM 0 HE ARG B 9 3.799 6.189 -12.510 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.575 5.578 -11.205 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.000 6.136 -9.584 1.00 0.00 H new ATOM 0 HH21 ARG B 9 4.341 6.877 -10.415 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.119 6.868 -9.139 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.879 7.783 -18.034 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.449 7.503 -19.344 1.00 0.00 C ATOM 1070 C GLY B 10 -2.952 7.698 -19.470 1.00 0.00 C ATOM 1071 O GLY B 10 -3.448 7.880 -20.582 1.00 0.00 O ATOM 0 H GLY B 10 -1.279 8.583 -17.544 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -0.957 8.142 -20.077 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -1.212 6.473 -19.609 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.691 7.654 -18.370 1.00 0.00 N ATOM 1076 CA LYS B 11 -5.139 7.823 -18.447 1.00 0.00 C ATOM 1077 C LYS B 11 -5.726 8.072 -17.069 1.00 0.00 C ATOM 1078 O LYS B 11 -6.735 7.475 -16.692 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.786 6.590 -19.081 1.00 0.00 C ATOM 1080 CG LYS B 11 -7.233 6.808 -19.496 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.384 8.045 -20.367 1.00 0.00 C ATOM 1082 CE LYS B 11 -8.548 7.910 -21.333 1.00 0.00 C ATOM 1083 NZ LYS B 11 -8.833 9.185 -22.044 1.00 0.00 N ATOM 0 H LYS B 11 -3.323 7.506 -17.430 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.348 8.691 -19.072 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -5.206 6.295 -19.956 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.740 5.762 -18.374 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.592 5.934 -20.039 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.856 6.910 -18.607 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.535 8.920 -19.734 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -6.463 8.211 -20.927 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -8.326 7.130 -22.062 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.437 7.593 -20.788 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -9.634 9.049 -22.693 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.070 9.923 -21.351 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -7.994 9.475 -22.586 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.085 8.956 -16.320 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.551 9.264 -14.999 1.00 0.00 C ATOM 1099 C GLY B 12 -4.987 8.332 -13.944 1.00 0.00 C ATOM 1100 O GLY B 12 -5.474 8.301 -12.813 1.00 0.00 O ATOM 0 H GLY B 12 -4.249 9.463 -16.611 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.279 10.290 -14.753 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.639 9.209 -14.981 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.940 7.582 -14.301 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.300 6.669 -13.363 1.00 0.00 C ATOM 1106 C ARG B 13 -2.419 7.436 -12.373 1.00 0.00 C ATOM 1107 O ARG B 13 -1.834 6.843 -11.470 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.469 5.639 -14.128 1.00 0.00 C ATOM 1109 CG ARG B 13 -3.308 4.707 -14.976 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.474 4.089 -16.076 1.00 0.00 C ATOM 1111 NE ARG B 13 -3.015 4.374 -17.408 1.00 0.00 N ATOM 1112 CZ ARG B 13 -2.296 4.330 -18.527 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -1.004 4.035 -18.481 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -2.869 4.586 -19.697 1.00 0.00 N ATOM 0 H ARG B 13 -3.522 7.592 -15.231 1.00 0.00 H new ATOM 0 HA ARG B 13 -4.074 6.152 -12.796 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.756 6.159 -14.768 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.889 5.050 -13.418 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.733 3.922 -14.351 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.143 5.256 -15.411 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.454 4.467 -16.012 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.424 3.010 -15.929 1.00 0.00 H new ATOM 0 HE ARG B 13 -4.002 4.621 -17.482 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -0.557 3.840 -17.585 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -0.457 4.003 -19.342 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -3.862 4.817 -19.739 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -2.317 4.552 -20.554 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.336 8.762 -12.556 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.542 9.637 -11.702 1.00 0.00 C ATOM 1130 C LYS B 14 -0.160 9.079 -11.422 1.00 0.00 C ATOM 1131 O LYS B 14 0.162 7.945 -11.775 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.266 9.962 -10.409 1.00 0.00 C ATOM 1133 CG LYS B 14 -2.228 8.884 -9.366 1.00 0.00 C ATOM 1134 CD LYS B 14 -3.631 8.442 -9.027 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.032 7.244 -9.851 1.00 0.00 C ATOM 1136 NZ LYS B 14 -5.250 6.576 -9.316 1.00 0.00 N ATOM 0 H LYS B 14 -2.823 9.253 -13.306 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.406 10.565 -12.257 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.833 10.869 -9.987 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.308 10.184 -10.641 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -1.649 8.035 -9.730 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -1.727 9.251 -8.470 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.693 8.196 -7.967 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.328 9.261 -9.206 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.213 7.557 -10.879 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.209 6.530 -9.875 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.488 5.759 -9.913 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -5.070 6.254 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.043 7.248 -9.317 1.00 0.00 H new ATOM 1150 N ILE B 15 0.676 9.917 -10.837 1.00 0.00 N ATOM 1151 CA ILE B 15 2.042 9.538 -10.566 1.00 0.00 C ATOM 1152 C ILE B 15 2.444 9.695 -9.094 1.00 0.00 C ATOM 1153 O ILE B 15 3.387 9.051 -8.638 1.00 0.00 O ATOM 1154 CB ILE B 15 2.973 10.328 -11.491 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.015 9.617 -12.840 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.365 10.490 -10.899 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.742 10.488 -13.999 1.00 0.00 C ATOM 0 H ILE B 15 0.430 10.862 -10.543 1.00 0.00 H new ATOM 0 HA ILE B 15 2.135 8.471 -10.769 1.00 0.00 H new ATOM 0 HB ILE B 15 2.586 11.339 -11.617 1.00 0.00 H new ATOM 0 HG12 ILE B 15 3.998 9.162 -12.967 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.287 8.806 -12.832 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.990 11.056 -11.589 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.297 11.023 -9.950 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.806 9.507 -10.732 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.792 9.900 -14.916 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.747 10.923 -13.901 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.484 11.285 -14.038 1.00 0.00 H new ATOM 1169 N HIS B 16 1.720 10.542 -8.365 1.00 0.00 N ATOM 1170 CA HIS B 16 1.976 10.799 -6.938 1.00 0.00 C ATOM 1171 C HIS B 16 3.312 10.219 -6.469 1.00 0.00 C ATOM 1172 O HIS B 16 3.367 9.100 -5.962 1.00 0.00 O ATOM 1173 CB HIS B 16 0.842 10.241 -6.070 1.00 0.00 C ATOM 1174 CG HIS B 16 0.182 9.011 -6.624 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.668 8.013 -7.399 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -1.141 8.704 -6.399 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.358 7.132 -7.624 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.438 7.572 -7.015 1.00 0.00 N flip ATOM 0 H HIS B 16 0.936 11.074 -8.743 1.00 0.00 H new ATOM 0 HA HIS B 16 2.024 11.882 -6.824 1.00 0.00 H new ATOM 0 HB2 HIS B 16 1.238 10.011 -5.081 1.00 0.00 H new ATOM 0 HB3 HIS B 16 0.087 11.016 -5.939 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -1.828 9.295 -5.812 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.291 6.225 -8.206 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.351 7.117 -7.018 1.00 0.00 H new ATOM 1187 N TYR B 17 4.387 10.988 -6.643 1.00 0.00 N ATOM 1188 CA TYR B 17 5.714 10.542 -6.234 1.00 0.00 C ATOM 1189 C TYR B 17 5.714 10.100 -4.773 1.00 0.00 C ATOM 1190 O TYR B 17 6.535 9.228 -4.419 1.00 0.00 O ATOM 1191 CB TYR B 17 6.739 11.654 -6.433 1.00 0.00 C ATOM 1192 CG TYR B 17 7.428 11.606 -7.770 1.00 0.00 C ATOM 1193 CD1 TYR B 17 6.681 11.657 -8.922 1.00 0.00 C ATOM 1194 CD2 TYR B 17 8.811 11.517 -7.882 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.276 11.622 -10.165 1.00 0.00 C ATOM 1196 CE2 TYR B 17 9.421 11.478 -9.124 1.00 0.00 C ATOM 1197 CZ TYR B 17 8.647 11.531 -10.263 1.00 0.00 C ATOM 1198 OH TYR B 17 9.246 11.495 -11.503 1.00 0.00 O ATOM 1199 OXT TYR B 17 4.893 10.632 -3.996 1.00 0.00 O ATOM 0 H TYR B 17 4.363 11.918 -7.062 1.00 0.00 H new ATOM 0 HA TYR B 17 5.986 9.691 -6.858 1.00 0.00 H new ATOM 0 HB2 TYR B 17 6.242 12.618 -6.324 1.00 0.00 H new ATOM 0 HB3 TYR B 17 7.489 11.591 -5.645 1.00 0.00 H new ATOM 0 HD1 TYR B 17 5.605 11.726 -8.852 1.00 0.00 H new ATOM 0 HD2 TYR B 17 9.417 11.478 -6.989 1.00 0.00 H new ATOM 0 HE1 TYR B 17 6.670 11.666 -11.058 1.00 0.00 H new ATOM 0 HE2 TYR B 17 10.496 11.407 -9.200 1.00 0.00 H new ATOM 0 HH TYR B 17 10.218 11.431 -11.395 1.00 0.00 H new