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 HE2:sc= -7.3! C(o=-12!,f=-7.3!) USER MOD Single : B 17 TYR OH : rot 180:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 11.183 18.964 -11.580 1.00 0.00 N ATOM 932 CA ARG B 3 10.849 18.040 -10.499 1.00 0.00 C ATOM 933 C ARG B 3 10.119 16.797 -11.015 1.00 0.00 C ATOM 934 O ARG B 3 9.973 16.612 -12.223 1.00 0.00 O ATOM 935 CB ARG B 3 10.017 18.761 -9.434 1.00 0.00 C ATOM 936 CG ARG B 3 10.532 18.556 -8.016 1.00 0.00 C ATOM 937 CD ARG B 3 9.582 19.142 -6.982 1.00 0.00 C ATOM 938 NE ARG B 3 10.035 20.445 -6.492 1.00 0.00 N ATOM 939 CZ ARG B 3 9.798 20.903 -5.263 1.00 0.00 C ATOM 940 NH1 ARG B 3 9.102 20.177 -4.395 1.00 0.00 N ATOM 941 NH2 ARG B 3 10.253 22.095 -4.901 1.00 0.00 N ATOM 0 HA ARG B 3 11.781 17.697 -10.049 1.00 0.00 H new ATOM 0 HB2 ARG B 3 10.004 19.828 -9.656 1.00 0.00 H new ATOM 0 HB3 ARG B 3 8.986 18.411 -9.491 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.663 17.491 -7.827 1.00 0.00 H new ATOM 0 HG3 ARG B 3 11.513 19.021 -7.914 1.00 0.00 H new ATOM 0 HD2 ARG B 3 8.589 19.245 -7.420 1.00 0.00 H new ATOM 0 HD3 ARG B 3 9.490 18.452 -6.143 1.00 0.00 H new ATOM 0 HE ARG B 3 10.564 21.039 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG B 3 8.744 19.261 -4.667 1.00 0.00 H new ATOM 0 HH12 ARG B 3 8.925 20.535 -3.456 1.00 0.00 H new ATOM 0 HH21 ARG B 3 10.784 22.661 -5.563 1.00 0.00 H new ATOM 0 HH22 ARG B 3 10.072 22.446 -3.961 1.00 0.00 H new ATOM 955 N LYS B 4 9.683 15.933 -10.085 1.00 0.00 N ATOM 956 CA LYS B 4 8.986 14.688 -10.430 1.00 0.00 C ATOM 957 C LYS B 4 8.086 14.851 -11.649 1.00 0.00 C ATOM 958 O LYS B 4 8.063 13.993 -12.531 1.00 0.00 O ATOM 959 CB LYS B 4 8.144 14.195 -9.248 1.00 0.00 C ATOM 960 CG LYS B 4 6.984 15.109 -8.890 1.00 0.00 C ATOM 961 CD LYS B 4 6.203 14.574 -7.701 1.00 0.00 C ATOM 962 CE LYS B 4 5.378 15.666 -7.042 1.00 0.00 C ATOM 963 NZ LYS B 4 5.170 15.407 -5.591 1.00 0.00 N ATOM 0 H LYS B 4 9.803 16.077 -9.082 1.00 0.00 H new ATOM 0 HA LYS B 4 9.756 13.955 -10.669 1.00 0.00 H new ATOM 0 HB2 LYS B 4 7.754 13.204 -9.482 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.789 14.086 -8.376 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.361 16.106 -8.661 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.320 15.209 -9.748 1.00 0.00 H new ATOM 0 HD2 LYS B 4 5.547 13.768 -8.028 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.893 14.148 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS B 4 5.878 16.626 -7.171 1.00 0.00 H new ATOM 0 HE3 LYS B 4 4.411 15.740 -7.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 4.603 16.175 -5.179 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 4.670 14.503 -5.468 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 6.091 15.361 -5.111 1.00 0.00 H new ATOM 977 N LYS B 5 7.345 15.954 -11.689 1.00 0.00 N ATOM 978 CA LYS B 5 6.442 16.237 -12.785 1.00 0.00 C ATOM 979 C LYS B 5 5.675 14.982 -13.220 1.00 0.00 C ATOM 980 O LYS B 5 5.264 14.196 -12.367 1.00 0.00 O ATOM 981 CB LYS B 5 7.221 16.867 -13.935 1.00 0.00 C ATOM 982 CG LYS B 5 7.763 18.254 -13.624 1.00 0.00 C ATOM 983 CD LYS B 5 6.851 19.021 -12.678 1.00 0.00 C ATOM 984 CE LYS B 5 5.494 19.266 -13.302 1.00 0.00 C ATOM 985 NZ LYS B 5 4.983 20.627 -12.993 1.00 0.00 N ATOM 0 H LYS B 5 7.358 16.670 -10.963 1.00 0.00 H new ATOM 0 HA LYS B 5 5.688 16.951 -12.452 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.052 16.213 -14.199 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.573 16.928 -14.810 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.754 18.165 -13.180 1.00 0.00 H new ATOM 0 HG3 LYS B 5 7.878 18.815 -14.551 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.732 18.461 -11.750 1.00 0.00 H new ATOM 0 HD3 LYS B 5 7.312 19.974 -12.418 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.563 19.140 -14.383 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.787 18.521 -12.938 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 4.052 20.757 -13.437 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.894 20.739 -11.963 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.645 21.339 -13.362 1.00 0.00 H new ATOM 999 N ARG B 6 5.458 14.792 -14.528 1.00 0.00 N ATOM 1000 CA ARG B 6 4.718 13.637 -15.012 1.00 0.00 C ATOM 1001 C ARG B 6 3.256 13.726 -14.576 1.00 0.00 C ATOM 1002 O ARG B 6 2.370 13.932 -15.403 1.00 0.00 O ATOM 1003 CB ARG B 6 5.362 12.346 -14.515 1.00 0.00 C ATOM 1004 CG ARG B 6 6.474 11.854 -15.408 1.00 0.00 C ATOM 1005 CD ARG B 6 6.764 10.393 -15.149 1.00 0.00 C ATOM 1006 NE ARG B 6 7.923 9.925 -15.906 1.00 0.00 N ATOM 1007 CZ ARG B 6 9.097 9.605 -15.360 1.00 0.00 C ATOM 1008 NH1 ARG B 6 9.277 9.691 -14.049 1.00 0.00 N ATOM 1009 NH2 ARG B 6 10.095 9.194 -16.128 1.00 0.00 N ATOM 0 H ARG B 6 5.785 15.423 -15.260 1.00 0.00 H new ATOM 0 HA ARG B 6 4.748 13.630 -16.102 1.00 0.00 H new ATOM 0 HB2 ARG B 6 5.755 12.507 -13.511 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.598 11.573 -14.438 1.00 0.00 H new ATOM 0 HG2 ARG B 6 6.197 11.995 -16.453 1.00 0.00 H new ATOM 0 HG3 ARG B 6 7.374 12.444 -15.235 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.940 10.241 -14.084 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.891 9.797 -15.416 1.00 0.00 H new ATOM 0 HE ARG B 6 7.828 9.837 -16.918 1.00 0.00 H new ATOM 0 HH11 ARG B 6 8.514 10.004 -13.449 1.00 0.00 H new ATOM 0 HH12 ARG B 6 10.179 9.444 -13.641 1.00 0.00 H new ATOM 0 HH21 ARG B 6 9.966 9.122 -17.137 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.993 8.949 -15.710 1.00 0.00 H new ATOM 1023 N GLY B 7 3.003 13.596 -13.272 1.00 0.00 N ATOM 1024 CA GLY B 7 1.648 13.704 -12.776 1.00 0.00 C ATOM 1025 C GLY B 7 0.802 12.479 -12.991 1.00 0.00 C ATOM 1026 O GLY B 7 0.531 11.743 -12.053 1.00 0.00 O ATOM 0 H GLY B 7 3.711 13.419 -12.559 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.682 13.923 -11.709 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.165 14.553 -13.260 1.00 0.00 H new ATOM 1030 N THR B 8 0.387 12.254 -14.234 1.00 0.00 N ATOM 1031 CA THR B 8 -0.424 11.090 -14.555 1.00 0.00 C ATOM 1032 C THR B 8 0.321 10.185 -15.510 1.00 0.00 C ATOM 1033 O THR B 8 1.183 10.640 -16.257 1.00 0.00 O ATOM 1034 CB THR B 8 -1.765 11.492 -15.150 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.590 12.221 -16.352 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.598 12.328 -14.219 1.00 0.00 C ATOM 0 H THR B 8 0.598 12.858 -15.028 1.00 0.00 H new ATOM 0 HA THR B 8 -0.619 10.551 -13.628 1.00 0.00 H new ATOM 0 HB THR B 8 -2.289 10.555 -15.338 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.466 12.467 -16.716 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.541 12.581 -14.703 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.798 11.767 -13.306 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.060 13.243 -13.972 1.00 0.00 H new ATOM 1044 N ARG B 9 0.004 8.902 -15.482 1.00 0.00 N ATOM 1045 CA ARG B 9 0.677 7.961 -16.351 1.00 0.00 C ATOM 1046 C ARG B 9 -0.119 7.711 -17.642 1.00 0.00 C ATOM 1047 O ARG B 9 -0.028 6.638 -18.237 1.00 0.00 O ATOM 1048 CB ARG B 9 0.957 6.643 -15.624 1.00 0.00 C ATOM 1049 CG ARG B 9 1.069 6.749 -14.105 1.00 0.00 C ATOM 1050 CD ARG B 9 1.938 5.631 -13.571 1.00 0.00 C ATOM 1051 NE ARG B 9 2.619 5.986 -12.332 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.009 6.084 -11.153 1.00 0.00 C ATOM 1053 NH1 ARG B 9 0.696 5.914 -11.060 1.00 0.00 N ATOM 1054 NH2 ARG B 9 2.710 6.361 -10.064 1.00 0.00 N ATOM 0 H ARG B 9 -0.706 8.495 -14.874 1.00 0.00 H new ATOM 0 HA ARG B 9 1.631 8.406 -16.632 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.162 5.938 -15.865 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.885 6.223 -16.012 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.494 7.714 -13.830 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.078 6.697 -13.654 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.322 4.748 -13.401 1.00 0.00 H new ATOM 0 HD3 ARG B 9 2.679 5.363 -14.323 1.00 0.00 H new ATOM 0 HE ARG B 9 3.622 6.170 -12.371 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.148 5.707 -11.895 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.235 5.990 -10.153 1.00 0.00 H new ATOM 0 HH21 ARG B 9 3.719 6.500 -10.128 1.00 0.00 H new ATOM 0 HH22 ARG B 9 2.241 6.436 -9.161 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.872 8.727 -18.088 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.635 8.617 -19.317 1.00 0.00 C ATOM 1070 C GLY B 10 -2.983 7.949 -19.134 1.00 0.00 C ATOM 1071 O GLY B 10 -3.088 6.727 -19.218 1.00 0.00 O ATOM 0 H GLY B 10 -0.962 9.625 -17.612 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.786 9.613 -19.732 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -1.054 8.052 -20.046 1.00 0.00 H new ATOM 1075 N LYS B 11 -4.008 8.767 -18.878 1.00 0.00 N ATOM 1076 CA LYS B 11 -5.376 8.303 -18.669 1.00 0.00 C ATOM 1077 C LYS B 11 -5.738 8.455 -17.205 1.00 0.00 C ATOM 1078 O LYS B 11 -6.430 7.615 -16.630 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.585 6.852 -19.121 1.00 0.00 C ATOM 1080 CG LYS B 11 -7.049 6.467 -19.261 1.00 0.00 C ATOM 1081 CD LYS B 11 -7.832 7.522 -20.028 1.00 0.00 C ATOM 1082 CE LYS B 11 -9.076 6.937 -20.679 1.00 0.00 C ATOM 1083 NZ LYS B 11 -10.283 7.770 -20.417 1.00 0.00 N ATOM 0 H LYS B 11 -3.907 9.780 -18.810 1.00 0.00 H new ATOM 0 HA LYS B 11 -6.032 8.918 -19.285 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -5.085 6.702 -20.078 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.108 6.184 -18.404 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.127 5.509 -19.775 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.488 6.334 -18.272 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -8.120 8.326 -19.350 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -7.194 7.964 -20.794 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -8.918 6.854 -21.754 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.243 5.928 -20.303 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.110 7.338 -20.877 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -10.449 7.828 -19.392 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -10.135 8.726 -20.799 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.260 9.541 -16.607 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.535 9.796 -15.227 1.00 0.00 C ATOM 1099 C GLY B 12 -4.953 8.739 -14.306 1.00 0.00 C ATOM 1100 O GLY B 12 -5.475 8.511 -13.215 1.00 0.00 O ATOM 0 H GLY B 12 -4.684 10.246 -17.067 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.131 10.771 -14.955 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.614 9.846 -15.079 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.858 8.099 -14.732 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.216 7.081 -13.910 1.00 0.00 C ATOM 1106 C ARG B 13 -2.433 7.720 -12.764 1.00 0.00 C ATOM 1107 O ARG B 13 -2.005 7.031 -11.838 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.289 6.198 -14.749 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.890 5.752 -16.069 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.098 4.603 -16.674 1.00 0.00 C ATOM 1111 NE ARG B 13 -1.845 4.798 -18.102 1.00 0.00 N ATOM 1112 CZ ARG B 13 -1.792 3.807 -18.993 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -1.950 2.545 -18.609 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -1.574 4.078 -20.273 1.00 0.00 N ATOM 0 H ARG B 13 -3.406 8.269 -15.631 1.00 0.00 H new ATOM 0 HA ARG B 13 -4.003 6.454 -13.490 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.366 6.743 -14.947 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.020 5.316 -14.168 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.924 5.443 -15.915 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.908 6.591 -16.765 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.148 4.502 -16.149 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.644 3.671 -16.527 1.00 0.00 H new ATOM 0 HE ARG B 13 -1.700 5.751 -18.437 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -2.113 2.328 -17.626 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -1.908 1.793 -19.297 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -1.447 5.044 -20.575 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -1.533 3.321 -20.955 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.266 9.042 -12.817 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.555 9.769 -11.773 1.00 0.00 C ATOM 1130 C LYS B 14 -0.169 9.186 -11.535 1.00 0.00 C ATOM 1131 O LYS B 14 0.179 8.156 -12.097 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.370 9.761 -10.496 1.00 0.00 C ATOM 1133 CG LYS B 14 -3.870 9.912 -10.704 1.00 0.00 C ATOM 1134 CD LYS B 14 -4.593 8.575 -10.572 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.644 8.095 -9.130 1.00 0.00 C ATOM 1136 NZ LYS B 14 -6.044 7.929 -8.648 1.00 0.00 N ATOM 0 H LYS B 14 -2.615 9.629 -13.574 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.421 10.800 -12.102 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -2.182 8.828 -9.966 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -2.022 10.569 -9.853 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.270 10.616 -9.974 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.060 10.333 -11.691 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.608 8.672 -10.958 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.089 7.828 -11.185 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.116 7.145 -9.045 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.123 8.808 -8.492 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.035 7.601 -7.661 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.541 8.841 -8.705 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.535 7.230 -9.241 1.00 0.00 H new ATOM 1150 N ILE B 15 0.642 9.877 -10.737 1.00 0.00 N ATOM 1151 CA ILE B 15 2.004 9.436 -10.490 1.00 0.00 C ATOM 1152 C ILE B 15 2.360 9.391 -9.013 1.00 0.00 C ATOM 1153 O ILE B 15 2.721 8.339 -8.487 1.00 0.00 O ATOM 1154 CB ILE B 15 2.982 10.324 -11.286 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.118 9.742 -12.692 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.343 10.449 -10.604 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.682 10.643 -13.782 1.00 0.00 C ATOM 0 H ILE B 15 0.379 10.737 -10.256 1.00 0.00 H new ATOM 0 HA ILE B 15 2.088 8.406 -10.836 1.00 0.00 H new ATOM 0 HB ILE B 15 2.582 11.337 -11.335 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.161 9.471 -12.859 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.537 8.821 -12.747 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.994 11.084 -11.205 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.216 10.891 -9.616 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.792 9.461 -10.504 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.816 10.144 -14.742 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.630 10.895 -13.647 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.279 11.555 -13.761 1.00 0.00 H new ATOM 1169 N HIS B 16 2.259 10.525 -8.355 1.00 0.00 N ATOM 1170 CA HIS B 16 2.570 10.630 -6.924 1.00 0.00 C ATOM 1171 C HIS B 16 3.798 9.794 -6.555 1.00 0.00 C ATOM 1172 O HIS B 16 3.681 8.597 -6.290 1.00 0.00 O ATOM 1173 CB HIS B 16 1.376 10.184 -6.065 1.00 0.00 C ATOM 1174 CG HIS B 16 0.217 9.631 -6.840 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.076 8.479 -7.545 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.990 10.282 -6.934 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -1.201 8.457 -8.036 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.821 9.557 -7.657 1.00 0.00 N flip ATOM 0 H HIS B 16 1.962 11.402 -8.783 1.00 0.00 H new ATOM 0 HA HIS B 16 2.785 11.679 -6.722 1.00 0.00 H new ATOM 0 HB2 HIS B 16 1.717 9.427 -5.358 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.030 11.035 -5.478 1.00 0.00 H new ATOM 0 HD1 HIS B 16 0.789 7.763 -7.683 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -1.221 11.237 -6.486 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.630 7.668 -8.636 1.00 0.00 H new ATOM 1187 N TYR B 17 4.970 10.420 -6.533 1.00 0.00 N ATOM 1188 CA TYR B 17 6.194 9.708 -6.195 1.00 0.00 C ATOM 1189 C TYR B 17 6.147 9.187 -4.763 1.00 0.00 C ATOM 1190 O TYR B 17 6.584 9.921 -3.852 1.00 0.00 O ATOM 1191 CB TYR B 17 7.404 10.611 -6.381 1.00 0.00 C ATOM 1192 CG TYR B 17 7.943 10.602 -7.785 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.119 10.932 -8.838 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.265 10.273 -8.058 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.585 10.942 -10.134 1.00 0.00 C ATOM 1196 CE2 TYR B 17 9.743 10.278 -9.355 1.00 0.00 C ATOM 1197 CZ TYR B 17 8.898 10.614 -10.389 1.00 0.00 C ATOM 1198 OH TYR B 17 9.366 10.631 -11.681 1.00 0.00 O ATOM 1199 OXT TYR B 17 5.672 8.048 -4.564 1.00 0.00 O ATOM 0 H TYR B 17 5.097 11.410 -6.743 1.00 0.00 H new ATOM 0 HA TYR B 17 6.282 8.855 -6.868 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.132 11.631 -6.110 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.191 10.298 -5.695 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.088 11.188 -8.644 1.00 0.00 H new ATOM 0 HD2 TYR B 17 9.927 10.010 -7.247 1.00 0.00 H new ATOM 0 HE1 TYR B 17 6.924 11.206 -10.946 1.00 0.00 H new ATOM 0 HE2 TYR B 17 10.772 10.020 -9.556 1.00 0.00 H new ATOM 0 HH TYR B 17 10.312 10.376 -11.690 1.00 0.00 H new