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= -9.37! C(o=-12!,f=-9.4!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 10.919 19.530 -12.032 1.00 0.00 N ATOM 932 CA ARG B 3 10.728 18.595 -10.929 1.00 0.00 C ATOM 933 C ARG B 3 10.121 17.275 -11.410 1.00 0.00 C ATOM 934 O ARG B 3 9.968 17.059 -12.612 1.00 0.00 O ATOM 935 CB ARG B 3 9.852 19.238 -9.850 1.00 0.00 C ATOM 936 CG ARG B 3 10.416 19.110 -8.444 1.00 0.00 C ATOM 937 CD ARG B 3 9.506 19.763 -7.415 1.00 0.00 C ATOM 938 NE ARG B 3 9.670 21.217 -7.376 1.00 0.00 N ATOM 939 CZ ARG B 3 9.433 21.963 -6.297 1.00 0.00 C ATOM 940 NH1 ARG B 3 9.014 21.401 -5.169 1.00 0.00 N ATOM 941 NH2 ARG B 3 9.613 23.276 -6.346 1.00 0.00 N ATOM 0 HA ARG B 3 11.704 18.364 -10.503 1.00 0.00 H new ATOM 0 HB2 ARG B 3 9.721 20.295 -10.084 1.00 0.00 H new ATOM 0 HB3 ARG B 3 8.863 18.780 -9.878 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.547 18.056 -8.198 1.00 0.00 H new ATOM 0 HG3 ARG B 3 11.403 19.572 -8.403 1.00 0.00 H new ATOM 0 HD2 ARG B 3 8.468 19.522 -7.645 1.00 0.00 H new ATOM 0 HD3 ARG B 3 9.718 19.348 -6.430 1.00 0.00 H new ATOM 0 HE ARG B 3 9.984 21.687 -8.225 1.00 0.00 H new ATOM 0 HH11 ARG B 3 8.871 20.392 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG B 3 8.835 21.978 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG B 3 9.933 23.715 -7.209 1.00 0.00 H new ATOM 0 HH22 ARG B 3 9.432 23.847 -5.520 1.00 0.00 H new ATOM 955 N LYS B 4 9.795 16.388 -10.460 1.00 0.00 N ATOM 956 CA LYS B 4 9.220 15.075 -10.774 1.00 0.00 C ATOM 957 C LYS B 4 8.296 15.132 -11.987 1.00 0.00 C ATOM 958 O LYS B 4 8.366 14.279 -12.872 1.00 0.00 O ATOM 959 CB LYS B 4 8.460 14.524 -9.557 1.00 0.00 C ATOM 960 CG LYS B 4 6.979 14.883 -9.511 1.00 0.00 C ATOM 961 CD LYS B 4 6.281 14.216 -8.339 1.00 0.00 C ATOM 962 CE LYS B 4 4.967 14.905 -8.006 1.00 0.00 C ATOM 963 NZ LYS B 4 3.879 13.925 -7.734 1.00 0.00 N ATOM 0 H LYS B 4 9.921 16.559 -9.462 1.00 0.00 H new ATOM 0 HA LYS B 4 10.045 14.407 -11.020 1.00 0.00 H new ATOM 0 HB2 LYS B 4 8.557 13.438 -9.547 1.00 0.00 H new ATOM 0 HB3 LYS B 4 8.938 14.895 -8.650 1.00 0.00 H new ATOM 0 HG2 LYS B 4 6.868 15.965 -9.434 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.501 14.579 -10.442 1.00 0.00 H new ATOM 0 HD2 LYS B 4 6.094 13.168 -8.574 1.00 0.00 H new ATOM 0 HD3 LYS B 4 6.934 14.235 -7.467 1.00 0.00 H new ATOM 0 HE2 LYS B 4 5.104 15.546 -7.135 1.00 0.00 H new ATOM 0 HE3 LYS B 4 4.675 15.550 -8.835 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 3.000 14.435 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 3.730 13.329 -8.574 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 4.146 13.326 -6.927 1.00 0.00 H new ATOM 977 N LYS B 5 7.431 16.145 -12.013 1.00 0.00 N ATOM 978 CA LYS B 5 6.482 16.336 -13.097 1.00 0.00 C ATOM 979 C LYS B 5 5.953 15.003 -13.625 1.00 0.00 C ATOM 980 O LYS B 5 5.838 14.049 -12.858 1.00 0.00 O ATOM 981 CB LYS B 5 7.122 17.175 -14.198 1.00 0.00 C ATOM 982 CG LYS B 5 7.490 18.578 -13.753 1.00 0.00 C ATOM 983 CD LYS B 5 6.485 19.137 -12.751 1.00 0.00 C ATOM 984 CE LYS B 5 5.106 19.262 -13.362 1.00 0.00 C ATOM 985 NZ LYS B 5 4.459 20.557 -13.016 1.00 0.00 N ATOM 0 H LYS B 5 7.372 16.853 -11.281 1.00 0.00 H new ATOM 0 HA LYS B 5 5.616 16.876 -12.714 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.019 16.669 -14.555 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.435 17.238 -15.042 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.483 18.568 -13.304 1.00 0.00 H new ATOM 0 HG3 LYS B 5 7.539 19.234 -14.622 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.440 18.487 -11.878 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.821 20.114 -12.404 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.180 19.172 -14.446 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.480 18.440 -13.016 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.517 20.602 -13.454 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.365 20.633 -11.983 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.043 21.342 -13.369 1.00 0.00 H new ATOM 999 N ARG B 6 5.602 14.927 -14.918 1.00 0.00 N ATOM 1000 CA ARG B 6 5.066 13.698 -15.485 1.00 0.00 C ATOM 1001 C ARG B 6 3.611 13.491 -15.038 1.00 0.00 C ATOM 1002 O ARG B 6 2.748 13.155 -15.849 1.00 0.00 O ATOM 1003 CB ARG B 6 5.953 12.520 -15.088 1.00 0.00 C ATOM 1004 CG ARG B 6 5.604 11.221 -15.774 1.00 0.00 C ATOM 1005 CD ARG B 6 6.439 10.090 -15.213 1.00 0.00 C ATOM 1006 NE ARG B 6 7.773 10.045 -15.820 1.00 0.00 N ATOM 1007 CZ ARG B 6 8.815 10.771 -15.397 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.691 11.586 -14.355 1.00 0.00 N ATOM 1009 NH2 ARG B 6 9.988 10.672 -16.006 1.00 0.00 N ATOM 0 H ARG B 6 5.682 15.700 -15.579 1.00 0.00 H new ATOM 0 HA ARG B 6 5.064 13.770 -16.573 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.990 12.769 -15.313 1.00 0.00 H new ATOM 0 HB3 ARG B 6 5.886 12.377 -14.009 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.545 11.003 -15.637 1.00 0.00 H new ATOM 0 HG3 ARG B 6 5.775 11.311 -16.847 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.535 10.209 -14.134 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.929 9.142 -15.385 1.00 0.00 H new ATOM 0 HE ARG B 6 7.916 9.421 -16.614 1.00 0.00 H new ATOM 0 HH11 ARG B 6 7.797 11.662 -13.871 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.490 12.136 -14.039 1.00 0.00 H new ATOM 0 HH21 ARG B 6 10.099 10.041 -16.800 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.780 11.227 -15.681 1.00 0.00 H new ATOM 1023 N GLY B 7 3.342 13.728 -13.750 1.00 0.00 N ATOM 1024 CA GLY B 7 1.998 13.603 -13.217 1.00 0.00 C ATOM 1025 C GLY B 7 1.395 12.224 -13.293 1.00 0.00 C ATOM 1026 O GLY B 7 1.428 11.479 -12.323 1.00 0.00 O ATOM 0 H GLY B 7 4.043 14.007 -13.064 1.00 0.00 H new ATOM 0 HA2 GLY B 7 2.009 13.919 -12.174 1.00 0.00 H new ATOM 0 HA3 GLY B 7 1.348 14.295 -13.753 1.00 0.00 H new ATOM 1030 N THR B 8 0.818 11.886 -14.433 1.00 0.00 N ATOM 1031 CA THR B 8 0.202 10.586 -14.595 1.00 0.00 C ATOM 1032 C THR B 8 1.105 9.692 -15.413 1.00 0.00 C ATOM 1033 O THR B 8 2.094 10.157 -15.977 1.00 0.00 O ATOM 1034 CB THR B 8 -1.165 10.714 -15.263 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.047 11.312 -16.543 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.143 11.534 -14.459 1.00 0.00 C ATOM 0 H THR B 8 0.764 12.490 -15.253 1.00 0.00 H new ATOM 0 HA THR B 8 0.057 10.143 -13.610 1.00 0.00 H new ATOM 0 HB THR B 8 -1.546 9.696 -15.341 1.00 0.00 H new ATOM 0 HG1 THR B 8 -1.934 11.383 -16.954 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.095 11.587 -14.988 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.294 11.068 -13.485 1.00 0.00 H new ATOM 0 HG23 THR B 8 -1.748 12.541 -14.322 1.00 0.00 H new ATOM 1044 N ARG B 9 0.779 8.410 -15.491 1.00 0.00 N ATOM 1045 CA ARG B 9 1.596 7.499 -16.258 1.00 0.00 C ATOM 1046 C ARG B 9 1.105 7.376 -17.708 1.00 0.00 C ATOM 1047 O ARG B 9 1.589 6.526 -18.456 1.00 0.00 O ATOM 1048 CB ARG B 9 1.666 6.134 -15.584 1.00 0.00 C ATOM 1049 CG ARG B 9 1.896 6.193 -14.074 1.00 0.00 C ATOM 1050 CD ARG B 9 3.119 5.384 -13.692 1.00 0.00 C ATOM 1051 NE ARG B 9 3.895 6.002 -12.620 1.00 0.00 N ATOM 1052 CZ ARG B 9 3.470 6.109 -11.364 1.00 0.00 C ATOM 1053 NH1 ARG B 9 2.246 5.718 -11.036 1.00 0.00 N ATOM 1054 NH2 ARG B 9 4.260 6.633 -10.437 1.00 0.00 N ATOM 0 H ARG B 9 -0.032 7.988 -15.039 1.00 0.00 H new ATOM 0 HA ARG B 9 2.604 7.913 -16.293 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.738 5.597 -15.778 1.00 0.00 H new ATOM 0 HB3 ARG B 9 2.470 5.556 -16.041 1.00 0.00 H new ATOM 0 HG2 ARG B 9 2.025 7.229 -13.760 1.00 0.00 H new ATOM 0 HG3 ARG B 9 1.020 5.808 -13.551 1.00 0.00 H new ATOM 0 HD2 ARG B 9 2.807 4.387 -13.380 1.00 0.00 H new ATOM 0 HD3 ARG B 9 3.755 5.259 -14.569 1.00 0.00 H new ATOM 0 HE ARG B 9 4.817 6.373 -12.848 1.00 0.00 H new ATOM 0 HH11 ARG B 9 1.626 5.333 -11.748 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.925 5.802 -10.071 1.00 0.00 H new ATOM 0 HH21 ARG B 9 5.195 6.955 -10.686 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.933 6.714 -9.474 1.00 0.00 H new ATOM 1068 N GLY B 10 0.180 8.259 -18.125 1.00 0.00 N ATOM 1069 CA GLY B 10 -0.295 8.246 -19.502 1.00 0.00 C ATOM 1070 C GLY B 10 -1.712 7.724 -19.687 1.00 0.00 C ATOM 1071 O GLY B 10 -2.153 7.528 -20.820 1.00 0.00 O ATOM 0 H GLY B 10 -0.241 8.975 -17.533 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -0.242 9.260 -19.898 1.00 0.00 H new ATOM 0 HA3 GLY B 10 0.382 7.635 -20.099 1.00 0.00 H new ATOM 1075 N LYS B 11 -2.436 7.511 -18.597 1.00 0.00 N ATOM 1076 CA LYS B 11 -3.807 7.028 -18.681 1.00 0.00 C ATOM 1077 C LYS B 11 -4.498 7.257 -17.351 1.00 0.00 C ATOM 1078 O LYS B 11 -5.193 6.382 -16.834 1.00 0.00 O ATOM 1079 CB LYS B 11 -3.841 5.544 -19.050 1.00 0.00 C ATOM 1080 CG LYS B 11 -5.236 5.024 -19.363 1.00 0.00 C ATOM 1081 CD LYS B 11 -6.008 5.988 -20.251 1.00 0.00 C ATOM 1082 CE LYS B 11 -7.221 5.320 -20.881 1.00 0.00 C ATOM 1083 NZ LYS B 11 -7.245 5.492 -22.360 1.00 0.00 N ATOM 0 H LYS B 11 -2.098 7.665 -17.647 1.00 0.00 H new ATOM 0 HA LYS B 11 -4.330 7.578 -19.463 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -3.199 5.379 -19.915 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -3.423 4.964 -18.227 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -5.161 4.055 -19.856 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -5.783 4.867 -18.433 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -6.330 6.847 -19.663 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.352 6.366 -21.035 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.216 4.257 -20.639 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.131 5.740 -20.452 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -8.087 5.022 -22.750 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -7.275 6.506 -22.591 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -6.390 5.068 -22.773 1.00 0.00 H new ATOM 1097 N GLY B 12 -4.275 8.440 -16.788 1.00 0.00 N ATOM 1098 CA GLY B 12 -4.850 8.762 -15.513 1.00 0.00 C ATOM 1099 C GLY B 12 -4.356 7.833 -14.418 1.00 0.00 C ATOM 1100 O GLY B 12 -5.013 7.673 -13.390 1.00 0.00 O ATOM 0 H GLY B 12 -3.703 9.177 -17.200 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -4.604 9.792 -15.254 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -5.936 8.700 -15.579 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.186 7.226 -14.636 1.00 0.00 N ATOM 1105 CA ARG B 13 -2.602 6.318 -13.659 1.00 0.00 C ATOM 1106 C ARG B 13 -1.900 7.089 -12.546 1.00 0.00 C ATOM 1107 O ARG B 13 -1.529 6.514 -11.523 1.00 0.00 O ATOM 1108 CB ARG B 13 -1.617 5.369 -14.342 1.00 0.00 C ATOM 1109 CG ARG B 13 -2.154 4.758 -15.624 1.00 0.00 C ATOM 1110 CD ARG B 13 -1.305 3.581 -16.058 1.00 0.00 C ATOM 1111 NE ARG B 13 -1.501 3.240 -17.467 1.00 0.00 N ATOM 1112 CZ ARG B 13 -1.156 4.029 -18.480 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -0.597 5.207 -18.248 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -1.371 3.641 -19.728 1.00 0.00 N ATOM 0 H ARG B 13 -2.629 7.350 -15.481 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.409 5.735 -13.214 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -0.698 5.911 -14.564 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.356 4.569 -13.649 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.184 4.433 -15.473 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.169 5.511 -16.412 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -0.254 3.812 -15.886 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -1.546 2.716 -15.441 1.00 0.00 H new ATOM 0 HE ARG B 13 -1.929 2.341 -17.686 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -0.430 5.512 -17.289 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -0.334 5.809 -19.028 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -1.802 2.735 -19.913 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -1.106 4.248 -20.504 1.00 0.00 H new ATOM 1128 N LYS B 14 -1.735 8.395 -12.741 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.094 9.241 -11.748 1.00 0.00 C ATOM 1130 C LYS B 14 0.306 8.720 -11.398 1.00 0.00 C ATOM 1131 O LYS B 14 0.652 7.585 -11.723 1.00 0.00 O ATOM 1132 CB LYS B 14 -1.965 9.316 -10.511 1.00 0.00 C ATOM 1133 CG LYS B 14 -3.442 9.530 -10.798 1.00 0.00 C ATOM 1134 CD LYS B 14 -4.232 8.237 -10.646 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.205 7.720 -9.216 1.00 0.00 C ATOM 1136 NZ LYS B 14 -5.432 8.102 -8.464 1.00 0.00 N ATOM 0 H LYS B 14 -2.038 8.888 -13.581 1.00 0.00 H new ATOM 0 HA LYS B 14 -0.975 10.242 -12.163 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.847 8.394 -9.942 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -1.608 10.129 -9.878 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -3.841 10.283 -10.118 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -3.565 9.916 -11.810 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.265 8.405 -10.952 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.821 7.480 -11.314 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.108 6.634 -9.224 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.328 8.115 -8.704 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -5.374 7.731 -7.494 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -5.512 9.138 -8.434 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.268 7.704 -8.938 1.00 0.00 H new ATOM 1150 N ILE B 15 1.125 9.573 -10.781 1.00 0.00 N ATOM 1151 CA ILE B 15 2.499 9.219 -10.445 1.00 0.00 C ATOM 1152 C ILE B 15 2.743 9.012 -8.953 1.00 0.00 C ATOM 1153 O ILE B 15 2.985 7.894 -8.499 1.00 0.00 O ATOM 1154 CB ILE B 15 3.407 10.301 -10.998 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.584 10.034 -12.477 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.743 10.399 -10.286 1.00 0.00 C ATOM 1157 CD1 ILE B 15 4.023 11.233 -13.191 1.00 0.00 C ATOM 0 H ILE B 15 0.856 10.517 -10.504 1.00 0.00 H new ATOM 0 HA ILE B 15 2.716 8.251 -10.897 1.00 0.00 H new ATOM 0 HB ILE B 15 2.938 11.270 -10.829 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.314 9.237 -12.619 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.643 9.682 -12.899 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.338 11.194 -10.736 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.578 10.622 -9.232 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.275 9.452 -10.378 1.00 0.00 H new ATOM 0 HD11 ILE B 15 4.140 11.004 -14.250 1.00 0.00 H new ATOM 0 HD12 ILE B 15 3.280 12.021 -13.070 1.00 0.00 H new ATOM 0 HD13 ILE B 15 4.977 11.569 -12.785 1.00 0.00 H new ATOM 1169 N HIS B 16 2.706 10.100 -8.211 1.00 0.00 N ATOM 1170 CA HIS B 16 2.948 10.076 -6.769 1.00 0.00 C ATOM 1171 C HIS B 16 4.260 9.367 -6.440 1.00 0.00 C ATOM 1172 O HIS B 16 4.295 8.145 -6.308 1.00 0.00 O ATOM 1173 CB HIS B 16 1.808 9.397 -6.004 1.00 0.00 C ATOM 1174 CG HIS B 16 0.634 8.993 -6.837 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.402 7.878 -7.575 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.503 9.757 -6.937 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.859 7.988 -8.092 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.381 9.134 -7.694 1.00 0.00 N flip ATOM 0 H HIS B 16 2.508 11.029 -8.583 1.00 0.00 H new ATOM 0 HA HIS B 16 3.007 11.117 -6.452 1.00 0.00 H new ATOM 0 HB2 HIS B 16 2.203 8.511 -5.507 1.00 0.00 H new ATOM 0 HB3 HIS B 16 1.463 10.074 -5.222 1.00 0.00 H new ATOM 0 HD1 HIS B 16 1.048 7.102 -7.718 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -0.653 10.718 -6.468 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.347 7.259 -8.721 1.00 0.00 H new ATOM 1187 N TYR B 17 5.338 10.135 -6.301 1.00 0.00 N ATOM 1188 CA TYR B 17 6.637 9.561 -5.981 1.00 0.00 C ATOM 1189 C TYR B 17 6.625 8.915 -4.599 1.00 0.00 C ATOM 1190 O TYR B 17 5.524 8.580 -4.112 1.00 0.00 O ATOM 1191 CB TYR B 17 7.721 10.631 -6.046 1.00 0.00 C ATOM 1192 CG TYR B 17 8.333 10.779 -7.413 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.528 11.024 -8.502 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.705 10.681 -7.612 1.00 0.00 C ATOM 1195 CE1 TYR B 17 8.059 11.168 -9.767 1.00 0.00 C ATOM 1196 CE2 TYR B 17 10.250 10.823 -8.873 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.422 11.066 -9.950 1.00 0.00 C ATOM 1198 OH TYR B 17 9.960 11.208 -11.210 1.00 0.00 O ATOM 1199 OXT TYR B 17 7.717 8.748 -4.016 1.00 0.00 O ATOM 0 H TYR B 17 5.336 11.150 -6.405 1.00 0.00 H new ATOM 0 HA TYR B 17 6.854 8.789 -6.719 1.00 0.00 H new ATOM 0 HB2 TYR B 17 7.296 11.587 -5.741 1.00 0.00 H new ATOM 0 HB3 TYR B 17 8.505 10.387 -5.329 1.00 0.00 H new ATOM 0 HD1 TYR B 17 6.460 11.105 -8.364 1.00 0.00 H new ATOM 0 HD2 TYR B 17 10.353 10.491 -6.769 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.411 11.360 -10.609 1.00 0.00 H new ATOM 0 HE2 TYR B 17 11.318 10.744 -9.015 1.00 0.00 H new ATOM 0 HH TYR B 17 10.934 11.109 -11.163 1.00 0.00 H new