USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 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+ -140:sc= 0.241 (180deg=0) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -4.9! C(o=-8.6!,f=-4.9!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 931 N ARG B 3 11.127 19.270 -12.844 1.00 0.00 N ATOM 932 CA ARG B 3 10.901 18.467 -11.645 1.00 0.00 C ATOM 933 C ARG B 3 10.273 17.124 -12.041 1.00 0.00 C ATOM 934 O ARG B 3 10.046 16.889 -13.228 1.00 0.00 O ATOM 935 CB ARG B 3 10.015 19.239 -10.663 1.00 0.00 C ATOM 936 CG ARG B 3 10.331 18.975 -9.199 1.00 0.00 C ATOM 937 CD ARG B 3 9.277 19.568 -8.283 1.00 0.00 C ATOM 938 NE ARG B 3 9.878 20.390 -7.238 1.00 0.00 N ATOM 939 CZ ARG B 3 10.051 19.994 -5.978 1.00 0.00 C ATOM 940 NH1 ARG B 3 9.682 18.776 -5.594 1.00 0.00 N ATOM 941 NH2 ARG B 3 10.604 20.816 -5.095 1.00 0.00 N ATOM 0 HA ARG B 3 11.849 18.264 -11.147 1.00 0.00 H new ATOM 0 HB2 ARG B 3 10.119 20.306 -10.859 1.00 0.00 H new ATOM 0 HB3 ARG B 3 8.973 18.980 -10.851 1.00 0.00 H new ATOM 0 HG2 ARG B 3 10.398 17.900 -9.029 1.00 0.00 H new ATOM 0 HG3 ARG B 3 11.305 19.398 -8.955 1.00 0.00 H new ATOM 0 HD2 ARG B 3 8.583 20.171 -8.868 1.00 0.00 H new ATOM 0 HD3 ARG B 3 8.696 18.766 -7.828 1.00 0.00 H new ATOM 0 HE ARG B 3 10.186 21.330 -7.489 1.00 0.00 H new ATOM 0 HH11 ARG B 3 9.262 18.135 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG B 3 9.819 18.483 -4.627 1.00 0.00 H new ATOM 0 HH21 ARG B 3 10.896 21.750 -5.381 1.00 0.00 H new ATOM 0 HH22 ARG B 3 10.737 20.513 -4.130 1.00 0.00 H new ATOM 955 N LYS B 4 10.009 16.236 -11.067 1.00 0.00 N ATOM 956 CA LYS B 4 9.421 14.918 -11.367 1.00 0.00 C ATOM 957 C LYS B 4 8.503 14.994 -12.584 1.00 0.00 C ATOM 958 O LYS B 4 8.558 14.140 -13.466 1.00 0.00 O ATOM 959 CB LYS B 4 8.638 14.366 -10.161 1.00 0.00 C ATOM 960 CG LYS B 4 7.219 14.903 -10.024 1.00 0.00 C ATOM 961 CD LYS B 4 6.449 14.156 -8.948 1.00 0.00 C ATOM 962 CE LYS B 4 5.288 14.980 -8.419 1.00 0.00 C ATOM 963 NZ LYS B 4 4.120 14.128 -8.060 1.00 0.00 N ATOM 0 H LYS B 4 10.190 16.403 -10.077 1.00 0.00 H new ATOM 0 HA LYS B 4 10.245 14.239 -11.586 1.00 0.00 H new ATOM 0 HB2 LYS B 4 8.595 13.280 -10.239 1.00 0.00 H new ATOM 0 HB3 LYS B 4 9.189 14.598 -9.250 1.00 0.00 H new ATOM 0 HG2 LYS B 4 7.251 15.965 -9.780 1.00 0.00 H new ATOM 0 HG3 LYS B 4 6.699 14.810 -10.977 1.00 0.00 H new ATOM 0 HD2 LYS B 4 6.074 13.216 -9.354 1.00 0.00 H new ATOM 0 HD3 LYS B 4 7.121 13.904 -8.128 1.00 0.00 H new ATOM 0 HE2 LYS B 4 5.611 15.541 -7.542 1.00 0.00 H new ATOM 0 HE3 LYS B 4 4.988 15.709 -9.171 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 3.349 14.728 -7.703 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 3.795 13.611 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 4.399 13.449 -7.324 1.00 0.00 H new ATOM 977 N LYS B 5 7.678 16.043 -12.608 1.00 0.00 N ATOM 978 CA LYS B 5 6.733 16.310 -13.685 1.00 0.00 C ATOM 979 C LYS B 5 6.321 15.074 -14.468 1.00 0.00 C ATOM 980 O LYS B 5 7.129 14.458 -15.164 1.00 0.00 O ATOM 981 CB LYS B 5 7.309 17.348 -14.629 1.00 0.00 C ATOM 982 CG LYS B 5 7.654 18.640 -13.930 1.00 0.00 C ATOM 983 CD LYS B 5 6.544 19.067 -12.982 1.00 0.00 C ATOM 984 CE LYS B 5 5.232 19.275 -13.716 1.00 0.00 C ATOM 985 NZ LYS B 5 4.519 20.495 -13.247 1.00 0.00 N ATOM 0 H LYS B 5 7.650 16.741 -11.865 1.00 0.00 H new ATOM 0 HA LYS B 5 5.827 16.683 -13.208 1.00 0.00 H new ATOM 0 HB2 LYS B 5 8.204 16.946 -15.103 1.00 0.00 H new ATOM 0 HB3 LYS B 5 6.591 17.550 -15.424 1.00 0.00 H new ATOM 0 HG2 LYS B 5 8.584 18.519 -13.374 1.00 0.00 H new ATOM 0 HG3 LYS B 5 7.825 19.422 -14.670 1.00 0.00 H new ATOM 0 HD2 LYS B 5 6.413 18.309 -12.209 1.00 0.00 H new ATOM 0 HD3 LYS B 5 6.830 19.990 -12.478 1.00 0.00 H new ATOM 0 HE2 LYS B 5 5.424 19.356 -14.786 1.00 0.00 H new ATOM 0 HE3 LYS B 5 4.593 18.404 -13.572 1.00 0.00 H new ATOM 0 HZ1 LYS B 5 3.628 20.600 -13.773 1.00 0.00 H new ATOM 0 HZ2 LYS B 5 4.313 20.408 -12.231 1.00 0.00 H new ATOM 0 HZ3 LYS B 5 5.117 21.330 -13.408 1.00 0.00 H new ATOM 999 N ARG B 6 5.047 14.734 -14.366 1.00 0.00 N ATOM 1000 CA ARG B 6 4.507 13.586 -15.069 1.00 0.00 C ATOM 1001 C ARG B 6 3.010 13.464 -14.793 1.00 0.00 C ATOM 1002 O ARG B 6 2.205 13.370 -15.719 1.00 0.00 O ATOM 1003 CB ARG B 6 5.261 12.330 -14.649 1.00 0.00 C ATOM 1004 CG ARG B 6 5.496 11.362 -15.789 1.00 0.00 C ATOM 1005 CD ARG B 6 6.206 10.110 -15.315 1.00 0.00 C ATOM 1006 NE ARG B 6 7.584 10.045 -15.802 1.00 0.00 N ATOM 1007 CZ ARG B 6 8.611 10.660 -15.215 1.00 0.00 C ATOM 1008 NH1 ARG B 6 8.427 11.371 -14.109 1.00 0.00 N ATOM 1009 NH2 ARG B 6 9.830 10.554 -15.726 1.00 0.00 N ATOM 0 H ARG B 6 4.366 15.240 -13.800 1.00 0.00 H new ATOM 0 HA ARG B 6 4.636 13.715 -16.144 1.00 0.00 H new ATOM 0 HB2 ARG B 6 6.222 12.617 -14.222 1.00 0.00 H new ATOM 0 HB3 ARG B 6 4.701 11.825 -13.862 1.00 0.00 H new ATOM 0 HG2 ARG B 6 4.542 11.092 -16.241 1.00 0.00 H new ATOM 0 HG3 ARG B 6 6.090 11.847 -16.564 1.00 0.00 H new ATOM 0 HD2 ARG B 6 6.205 10.083 -14.225 1.00 0.00 H new ATOM 0 HD3 ARG B 6 5.659 9.231 -15.656 1.00 0.00 H new ATOM 0 HE ARG B 6 7.770 9.496 -16.641 1.00 0.00 H new ATOM 0 HH11 ARG B 6 7.495 11.450 -13.702 1.00 0.00 H new ATOM 0 HH12 ARG B 6 9.218 11.839 -13.666 1.00 0.00 H new ATOM 0 HH21 ARG B 6 9.983 10.001 -16.569 1.00 0.00 H new ATOM 0 HH22 ARG B 6 10.615 11.025 -15.276 1.00 0.00 H new ATOM 1023 N GLY B 7 2.641 13.511 -13.510 1.00 0.00 N ATOM 1024 CA GLY B 7 1.243 13.453 -13.136 1.00 0.00 C ATOM 1025 C GLY B 7 0.601 12.096 -13.256 1.00 0.00 C ATOM 1026 O GLY B 7 0.633 11.308 -12.322 1.00 0.00 O ATOM 0 H GLY B 7 3.290 13.588 -12.727 1.00 0.00 H new ATOM 0 HA2 GLY B 7 1.145 13.793 -12.105 1.00 0.00 H new ATOM 0 HA3 GLY B 7 0.688 14.156 -13.758 1.00 0.00 H new ATOM 1030 N THR B 8 0.012 11.823 -14.412 1.00 0.00 N ATOM 1031 CA THR B 8 -0.639 10.546 -14.648 1.00 0.00 C ATOM 1032 C THR B 8 0.229 9.679 -15.526 1.00 0.00 C ATOM 1033 O THR B 8 1.126 10.178 -16.206 1.00 0.00 O ATOM 1034 CB THR B 8 -2.000 10.753 -15.288 1.00 0.00 C ATOM 1035 OG1 THR B 8 -1.871 11.092 -16.658 1.00 0.00 O ATOM 1036 CG2 THR B 8 -2.797 11.836 -14.613 1.00 0.00 C ATOM 0 H THR B 8 -0.027 12.470 -15.200 1.00 0.00 H new ATOM 0 HA THR B 8 -0.784 10.045 -13.691 1.00 0.00 H new ATOM 0 HB THR B 8 -2.527 9.806 -15.177 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.761 11.219 -17.049 1.00 0.00 H new ATOM 0 HG21 THR B 8 -3.761 11.942 -15.111 1.00 0.00 H new ATOM 0 HG22 THR B 8 -2.955 11.573 -13.567 1.00 0.00 H new ATOM 0 HG23 THR B 8 -2.253 12.779 -14.672 1.00 0.00 H new ATOM 1044 N ARG B 9 -0.015 8.383 -15.509 1.00 0.00 N ATOM 1045 CA ARG B 9 0.789 7.486 -16.305 1.00 0.00 C ATOM 1046 C ARG B 9 0.199 7.256 -17.705 1.00 0.00 C ATOM 1047 O ARG B 9 0.635 6.352 -18.416 1.00 0.00 O ATOM 1048 CB ARG B 9 1.016 6.174 -15.565 1.00 0.00 C ATOM 1049 CG ARG B 9 1.117 6.326 -14.055 1.00 0.00 C ATOM 1050 CD ARG B 9 1.947 5.211 -13.468 1.00 0.00 C ATOM 1051 NE ARG B 9 3.012 5.700 -12.602 1.00 0.00 N ATOM 1052 CZ ARG B 9 2.845 6.004 -11.318 1.00 0.00 C ATOM 1053 NH1 ARG B 9 1.645 5.929 -10.757 1.00 0.00 N ATOM 1054 NH2 ARG B 9 3.881 6.399 -10.597 1.00 0.00 N ATOM 0 H ARG B 9 -0.751 7.936 -14.962 1.00 0.00 H new ATOM 0 HA ARG B 9 1.757 7.962 -16.459 1.00 0.00 H new ATOM 0 HB2 ARG B 9 0.199 5.491 -15.797 1.00 0.00 H new ATOM 0 HB3 ARG B 9 1.932 5.713 -15.936 1.00 0.00 H new ATOM 0 HG2 ARG B 9 1.565 7.289 -13.809 1.00 0.00 H new ATOM 0 HG3 ARG B 9 0.120 6.316 -13.615 1.00 0.00 H new ATOM 0 HD2 ARG B 9 1.300 4.542 -12.900 1.00 0.00 H new ATOM 0 HD3 ARG B 9 2.382 4.623 -14.276 1.00 0.00 H new ATOM 0 HE ARG B 9 3.942 5.816 -13.005 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.840 5.636 -11.311 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.527 6.164 -9.772 1.00 0.00 H new ATOM 0 HH21 ARG B 9 4.804 6.470 -11.026 1.00 0.00 H new ATOM 0 HH22 ARG B 9 3.757 6.633 -9.612 1.00 0.00 H new ATOM 1068 N GLY B 10 -0.746 8.113 -18.132 1.00 0.00 N ATOM 1069 CA GLY B 10 -1.294 7.987 -19.477 1.00 0.00 C ATOM 1070 C GLY B 10 -2.791 7.730 -19.556 1.00 0.00 C ATOM 1071 O GLY B 10 -3.352 7.723 -20.652 1.00 0.00 O ATOM 0 H GLY B 10 -1.132 8.877 -17.577 1.00 0.00 H new ATOM 0 HA2 GLY B 10 -1.071 8.901 -20.028 1.00 0.00 H new ATOM 0 HA3 GLY B 10 -0.777 7.174 -19.986 1.00 0.00 H new ATOM 1075 N LYS B 11 -3.453 7.524 -18.425 1.00 0.00 N ATOM 1076 CA LYS B 11 -4.889 7.277 -18.431 1.00 0.00 C ATOM 1077 C LYS B 11 -5.447 7.483 -17.037 1.00 0.00 C ATOM 1078 O LYS B 11 -6.217 6.667 -16.531 1.00 0.00 O ATOM 1079 CB LYS B 11 -5.193 5.860 -18.920 1.00 0.00 C ATOM 1080 CG LYS B 11 -6.590 5.698 -19.498 1.00 0.00 C ATOM 1081 CD LYS B 11 -6.907 6.781 -20.517 1.00 0.00 C ATOM 1082 CE LYS B 11 -7.945 6.316 -21.527 1.00 0.00 C ATOM 1083 NZ LYS B 11 -9.113 7.237 -21.588 1.00 0.00 N ATOM 0 H LYS B 11 -3.024 7.523 -17.500 1.00 0.00 H new ATOM 0 HA LYS B 11 -5.363 7.980 -19.115 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -4.461 5.583 -19.679 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -5.070 5.165 -18.090 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -6.678 4.719 -19.969 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -7.323 5.731 -18.692 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -7.273 7.669 -20.002 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -5.994 7.068 -21.039 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -7.486 6.246 -22.513 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -8.286 5.315 -21.263 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -9.797 6.885 -22.288 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -9.567 7.284 -20.654 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -8.792 8.187 -21.865 1.00 0.00 H new ATOM 1097 N GLY B 12 -5.032 8.577 -16.415 1.00 0.00 N ATOM 1098 CA GLY B 12 -5.475 8.867 -15.083 1.00 0.00 C ATOM 1099 C GLY B 12 -4.869 7.925 -14.061 1.00 0.00 C ATOM 1100 O GLY B 12 -5.393 7.778 -12.956 1.00 0.00 O ATOM 0 H GLY B 12 -4.395 9.265 -16.817 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -5.211 9.894 -14.830 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -6.562 8.797 -15.040 1.00 0.00 H new ATOM 1104 N ARG B 13 -3.750 7.288 -14.425 1.00 0.00 N ATOM 1105 CA ARG B 13 -3.065 6.367 -13.528 1.00 0.00 C ATOM 1106 C ARG B 13 -2.198 7.121 -12.515 1.00 0.00 C ATOM 1107 O ARG B 13 -1.549 6.503 -11.674 1.00 0.00 O ATOM 1108 CB ARG B 13 -2.216 5.387 -14.339 1.00 0.00 C ATOM 1109 CG ARG B 13 -3.005 4.671 -15.420 1.00 0.00 C ATOM 1110 CD ARG B 13 -2.099 3.819 -16.286 1.00 0.00 C ATOM 1111 NE ARG B 13 -2.444 3.918 -17.704 1.00 0.00 N ATOM 1112 CZ ARG B 13 -1.552 3.997 -18.691 1.00 0.00 C ATOM 1113 NH1 ARG B 13 -0.252 3.982 -18.429 1.00 0.00 N ATOM 1114 NH2 ARG B 13 -1.964 4.087 -19.949 1.00 0.00 N ATOM 0 H ARG B 13 -3.304 7.397 -15.336 1.00 0.00 H new ATOM 0 HA ARG B 13 -3.816 5.809 -12.969 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -1.388 5.927 -14.799 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.781 4.649 -13.666 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.769 4.044 -14.961 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -3.523 5.402 -16.040 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.064 4.129 -16.142 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.167 2.779 -15.968 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.433 3.927 -17.954 1.00 0.00 H new ATOM 0 HH11 ARG B 13 0.073 3.909 -17.465 1.00 0.00 H new ATOM 0 HH12 ARG B 13 0.423 4.043 -19.192 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -2.962 4.096 -20.159 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -1.283 4.148 -20.706 1.00 0.00 H new ATOM 1128 N LYS B 14 -2.213 8.463 -12.589 1.00 0.00 N ATOM 1129 CA LYS B 14 -1.453 9.318 -11.677 1.00 0.00 C ATOM 1130 C LYS B 14 -0.031 8.823 -11.462 1.00 0.00 C ATOM 1131 O LYS B 14 0.346 7.746 -11.914 1.00 0.00 O ATOM 1132 CB LYS B 14 -2.172 9.465 -10.345 1.00 0.00 C ATOM 1133 CG LYS B 14 -2.480 8.153 -9.657 1.00 0.00 C ATOM 1134 CD LYS B 14 -3.727 7.502 -10.228 1.00 0.00 C ATOM 1135 CE LYS B 14 -4.887 7.637 -9.274 1.00 0.00 C ATOM 1136 NZ LYS B 14 -6.195 7.369 -9.935 1.00 0.00 N ATOM 0 H LYS B 14 -2.753 8.979 -13.283 1.00 0.00 H new ATOM 0 HA LYS B 14 -1.384 10.297 -12.151 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -1.561 10.076 -9.681 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -3.105 10.005 -10.506 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -1.633 7.476 -9.767 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -2.615 8.324 -8.589 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -3.980 7.964 -11.182 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -3.534 6.448 -10.426 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -4.754 6.945 -8.443 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -4.894 8.643 -8.853 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.905 8.045 -9.587 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.092 7.474 -10.964 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.503 6.400 -9.715 1.00 0.00 H new ATOM 1150 N ILE B 15 0.776 9.651 -10.809 1.00 0.00 N ATOM 1151 CA ILE B 15 2.168 9.318 -10.583 1.00 0.00 C ATOM 1152 C ILE B 15 2.584 9.377 -9.112 1.00 0.00 C ATOM 1153 O ILE B 15 3.498 8.662 -8.701 1.00 0.00 O ATOM 1154 CB ILE B 15 3.055 10.221 -11.438 1.00 0.00 C ATOM 1155 CG1 ILE B 15 3.089 9.645 -12.846 1.00 0.00 C ATOM 1156 CG2 ILE B 15 4.456 10.354 -10.860 1.00 0.00 C ATOM 1157 CD1 ILE B 15 2.795 10.629 -13.901 1.00 0.00 C ATOM 0 H ILE B 15 0.487 10.553 -10.430 1.00 0.00 H new ATOM 0 HA ILE B 15 2.299 8.278 -10.881 1.00 0.00 H new ATOM 0 HB ILE B 15 2.641 11.229 -11.454 1.00 0.00 H new ATOM 0 HG12 ILE B 15 4.074 9.215 -13.028 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.368 8.830 -12.912 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.053 11.004 -11.499 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.398 10.783 -9.859 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.922 9.370 -10.807 1.00 0.00 H new ATOM 0 HD11 ILE B 15 2.839 10.142 -14.875 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.798 11.042 -13.746 1.00 0.00 H new ATOM 0 HD13 ILE B 15 3.530 11.433 -13.864 1.00 0.00 H new ATOM 1169 N HIS B 16 1.908 10.216 -8.335 1.00 0.00 N ATOM 1170 CA HIS B 16 2.183 10.379 -6.897 1.00 0.00 C ATOM 1171 C HIS B 16 3.467 9.667 -6.472 1.00 0.00 C ATOM 1172 O HIS B 16 3.433 8.516 -6.037 1.00 0.00 O ATOM 1173 CB HIS B 16 1.010 9.853 -6.068 1.00 0.00 C ATOM 1174 CG HIS B 16 0.343 8.655 -6.669 1.00 0.00 C ATOM 1175 ND1 HIS B 16 0.832 7.677 -7.466 1.00 0.00 N flip ATOM 1176 CD2 HIS B 16 -0.990 8.367 -6.493 1.00 0.00 C flip ATOM 1177 CE1 HIS B 16 -0.199 6.828 -7.756 1.00 0.00 C flip ATOM 1178 NE2 HIS B 16 -1.288 7.265 -7.157 1.00 0.00 N flip ATOM 0 H HIS B 16 1.151 10.807 -8.677 1.00 0.00 H new ATOM 0 HA HIS B 16 2.315 11.446 -6.716 1.00 0.00 H new ATOM 0 HB2 HIS B 16 1.366 9.598 -5.070 1.00 0.00 H new ATOM 0 HB3 HIS B 16 0.274 10.648 -5.950 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -1.683 8.950 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.132 5.945 -8.374 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.208 6.826 -7.199 1.00 0.00 H new ATOM 1187 N TYR B 17 4.596 10.356 -6.607 1.00 0.00 N ATOM 1188 CA TYR B 17 5.888 9.784 -6.244 1.00 0.00 C ATOM 1189 C TYR B 17 5.852 9.183 -4.840 1.00 0.00 C ATOM 1190 O TYR B 17 5.558 7.975 -4.722 1.00 0.00 O ATOM 1191 CB TYR B 17 6.977 10.847 -6.323 1.00 0.00 C ATOM 1192 CG TYR B 17 7.707 10.859 -7.637 1.00 0.00 C ATOM 1193 CD1 TYR B 17 7.010 11.040 -8.809 1.00 0.00 C ATOM 1194 CD2 TYR B 17 9.084 10.694 -7.704 1.00 0.00 C ATOM 1195 CE1 TYR B 17 7.651 11.060 -10.029 1.00 0.00 C ATOM 1196 CE2 TYR B 17 9.742 10.710 -8.919 1.00 0.00 C ATOM 1197 CZ TYR B 17 9.022 10.894 -10.081 1.00 0.00 C ATOM 1198 OH TYR B 17 9.676 10.918 -11.293 1.00 0.00 O ATOM 1199 OXT TYR B 17 6.118 9.926 -3.872 1.00 0.00 O ATOM 0 H TYR B 17 4.642 11.310 -6.965 1.00 0.00 H new ATOM 0 HA TYR B 17 6.111 8.986 -6.953 1.00 0.00 H new ATOM 0 HB2 TYR B 17 6.530 11.827 -6.155 1.00 0.00 H new ATOM 0 HB3 TYR B 17 7.694 10.682 -5.519 1.00 0.00 H new ATOM 0 HD1 TYR B 17 5.938 11.169 -8.772 1.00 0.00 H new ATOM 0 HD2 TYR B 17 9.648 10.551 -6.794 1.00 0.00 H new ATOM 0 HE1 TYR B 17 7.086 11.204 -10.938 1.00 0.00 H new ATOM 0 HE2 TYR B 17 10.813 10.579 -8.959 1.00 0.00 H new ATOM 0 HH TYR B 17 10.637 10.787 -11.149 1.00 0.00 H new