USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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 1 ARG N :NH3+ 164:sc= 1.12 (180deg=0.937) USER MOD Single : B 4 THR OG1 : rot 11:sc= 0.97 USER MOD Single : B 7 LYS NZ :NH3+ -149:sc= -0.135 (180deg=-0.764) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -5.440 8.153 1.625 1.00 0.00 N ATOM 992 CA ARG B 1 -5.451 7.225 0.486 1.00 0.00 C ATOM 993 C ARG B 1 -4.449 6.098 0.684 1.00 0.00 C ATOM 994 O ARG B 1 -3.440 6.254 1.372 1.00 0.00 O ATOM 995 CB ARG B 1 -5.146 7.961 -0.830 1.00 0.00 C ATOM 996 CG ARG B 1 -3.635 8.257 -0.950 1.00 0.00 C ATOM 997 CD ARG B 1 -3.360 9.042 -2.215 1.00 0.00 C ATOM 998 NE ARG B 1 -4.416 10.016 -2.449 1.00 0.00 N ATOM 999 CZ ARG B 1 -4.596 11.048 -1.628 1.00 0.00 C ATOM 1000 NH1 ARG B 1 -5.547 11.909 -1.866 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -3.823 11.202 -0.587 1.00 0.00 N ATOM 0 H1 ARG B 1 -5.916 9.038 1.356 1.00 0.00 H new ATOM 0 H2 ARG B 1 -5.939 7.722 2.429 1.00 0.00 H new ATOM 0 H3 ARG B 1 -4.457 8.357 1.897 1.00 0.00 H new ATOM 0 HA ARG B 1 -6.452 6.798 0.428 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -5.472 7.355 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -5.709 8.893 -0.870 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -3.296 8.821 -0.081 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -3.073 7.323 -0.962 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -2.399 9.551 -2.133 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -3.289 8.362 -3.064 1.00 0.00 H new ATOM 0 HE ARG B 1 -5.029 9.906 -3.257 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -6.150 11.790 -2.680 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -5.687 12.701 -1.238 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -3.078 10.530 -0.401 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -3.964 11.994 0.040 1.00 0.00 H new ATOM 1015 N VAL B 2 -4.729 4.965 0.056 1.00 0.00 N ATOM 1016 CA VAL B 2 -3.844 3.807 0.146 1.00 0.00 C ATOM 1017 C VAL B 2 -3.493 3.307 -1.253 1.00 0.00 C ATOM 1018 O VAL B 2 -4.317 2.698 -1.932 1.00 0.00 O ATOM 1019 CB VAL B 2 -4.514 2.688 0.956 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -5.985 2.562 0.548 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -3.795 1.362 0.697 1.00 0.00 C ATOM 0 H VAL B 2 -5.558 4.821 -0.520 1.00 0.00 H new ATOM 0 HA VAL B 2 -2.927 4.104 0.654 1.00 0.00 H new ATOM 0 HB VAL B 2 -4.454 2.930 2.017 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -6.456 1.767 1.126 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -6.498 3.504 0.742 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -6.049 2.326 -0.514 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -4.273 0.570 1.274 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -3.848 1.121 -0.365 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -2.751 1.450 0.997 1.00 0.00 H new ATOM 1031 N ARG B 3 -2.266 3.574 -1.675 1.00 0.00 N ATOM 1032 CA ARG B 3 -1.813 3.155 -2.995 1.00 0.00 C ATOM 1033 C ARG B 3 -1.333 1.709 -2.972 1.00 0.00 C ATOM 1034 O ARG B 3 -0.959 1.180 -1.929 1.00 0.00 O ATOM 1035 CB ARG B 3 -0.680 4.069 -3.476 1.00 0.00 C ATOM 1036 CG ARG B 3 -1.261 5.263 -4.237 1.00 0.00 C ATOM 1037 CD ARG B 3 -0.127 6.105 -4.825 1.00 0.00 C ATOM 1038 NE ARG B 3 -0.661 7.071 -5.775 1.00 0.00 N ATOM 1039 CZ ARG B 3 -0.896 6.735 -7.039 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -1.368 7.621 -7.871 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 -0.651 5.520 -7.448 1.00 0.00 N ATOM 0 H ARG B 3 -1.568 4.076 -1.126 1.00 0.00 H new ATOM 0 HA ARG B 3 -2.655 3.229 -3.683 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -0.097 4.419 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -0.000 3.512 -4.121 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -1.917 4.913 -5.034 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -1.869 5.872 -3.567 1.00 0.00 H new ATOM 0 HD2 ARG B 3 0.403 6.624 -4.026 1.00 0.00 H new ATOM 0 HD3 ARG B 3 0.597 5.458 -5.320 1.00 0.00 H new ATOM 0 HE ARG B 3 -0.858 8.022 -5.465 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -1.557 8.571 -7.551 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -1.549 7.364 -8.841 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -0.279 4.828 -6.797 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -0.832 5.262 -8.418 1.00 0.00 H new ATOM 1055 N THR B 4 -1.358 1.071 -4.136 1.00 0.00 N ATOM 1056 CA THR B 4 -0.921 -0.316 -4.244 1.00 0.00 C ATOM 1057 C THR B 4 0.085 -0.471 -5.383 1.00 0.00 C ATOM 1058 O THR B 4 -0.230 -0.209 -6.543 1.00 0.00 O ATOM 1059 CB THR B 4 -2.123 -1.235 -4.479 1.00 0.00 C ATOM 1060 OG1 THR B 4 -1.752 -2.574 -4.182 1.00 0.00 O ATOM 1061 CG2 THR B 4 -2.569 -1.141 -5.939 1.00 0.00 C ATOM 0 H THR B 4 -1.673 1.487 -5.012 1.00 0.00 H new ATOM 0 HA THR B 4 -0.438 -0.599 -3.309 1.00 0.00 H new ATOM 0 HB THR B 4 -2.946 -0.929 -3.833 1.00 0.00 H new ATOM 0 HG1 THR B 4 -0.881 -2.580 -3.732 1.00 0.00 H new ATOM 0 HG21 THR B 4 -3.424 -1.797 -6.101 1.00 0.00 H new ATOM 0 HG22 THR B 4 -2.851 -0.113 -6.168 1.00 0.00 H new ATOM 0 HG23 THR B 4 -1.750 -1.446 -6.590 1.00 0.00 H new ATOM 1069 N ARG B 5 1.298 -0.893 -5.045 1.00 0.00 N ATOM 1070 CA ARG B 5 2.336 -1.071 -6.057 1.00 0.00 C ATOM 1071 C ARG B 5 2.338 -2.500 -6.572 1.00 0.00 C ATOM 1072 O ARG B 5 2.650 -3.427 -5.829 1.00 0.00 O ATOM 1073 CB ARG B 5 3.706 -0.738 -5.467 1.00 0.00 C ATOM 1074 CG ARG B 5 3.933 0.774 -5.522 1.00 0.00 C ATOM 1075 CD ARG B 5 5.215 1.126 -4.756 1.00 0.00 C ATOM 1076 NE ARG B 5 6.383 0.867 -5.589 1.00 0.00 N ATOM 1077 CZ ARG B 5 6.973 -0.324 -5.597 1.00 0.00 C ATOM 1078 NH1 ARG B 5 8.018 -0.530 -6.351 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 6.505 -1.289 -4.852 1.00 0.00 N ATOM 0 H ARG B 5 1.586 -1.116 -4.092 1.00 0.00 H new ATOM 0 HA ARG B 5 2.126 -0.397 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG B 5 3.764 -1.088 -4.436 1.00 0.00 H new ATOM 0 HB3 ARG B 5 4.488 -1.254 -6.023 1.00 0.00 H new ATOM 0 HG2 ARG B 5 4.013 1.103 -6.558 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.081 1.297 -5.087 1.00 0.00 H new ATOM 0 HD2 ARG B 5 5.195 2.175 -4.460 1.00 0.00 H new ATOM 0 HD3 ARG B 5 5.274 0.538 -3.840 1.00 0.00 H new ATOM 0 HE ARG B 5 6.754 1.614 -6.177 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.382 0.223 -6.934 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.470 -1.444 -6.357 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.687 -1.129 -4.264 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.957 -2.203 -4.858 1.00 0.00 H new ATOM 1093 N GLY B 6 1.985 -2.660 -7.849 1.00 0.00 N ATOM 1094 CA GLY B 6 1.943 -4.007 -8.473 1.00 0.00 C ATOM 1095 C GLY B 6 1.316 -5.013 -7.507 1.00 0.00 C ATOM 1096 O GLY B 6 0.131 -5.328 -7.627 1.00 0.00 O ATOM 0 H GLY B 6 1.726 -1.895 -8.472 1.00 0.00 H new ATOM 0 HA2 GLY B 6 1.367 -3.971 -9.397 1.00 0.00 H new ATOM 0 HA3 GLY B 6 2.951 -4.325 -8.738 1.00 0.00 H new ATOM 1100 N LYS B 7 2.094 -5.509 -6.538 1.00 0.00 N ATOM 1101 CA LYS B 7 1.570 -6.456 -5.569 1.00 0.00 C ATOM 1102 C LYS B 7 1.999 -6.055 -4.161 1.00 0.00 C ATOM 1103 O LYS B 7 2.439 -6.894 -3.375 1.00 0.00 O ATOM 1104 CB LYS B 7 2.095 -7.856 -5.887 1.00 0.00 C ATOM 1105 CG LYS B 7 3.637 -7.828 -5.912 1.00 0.00 C ATOM 1106 CD LYS B 7 4.182 -9.225 -6.259 1.00 0.00 C ATOM 1107 CE LYS B 7 5.488 -9.088 -7.046 1.00 0.00 C ATOM 1108 NZ LYS B 7 5.201 -8.486 -8.378 1.00 0.00 N1+ ATOM 0 H LYS B 7 3.077 -5.269 -6.411 1.00 0.00 H new ATOM 0 HA LYS B 7 0.481 -6.455 -5.622 1.00 0.00 H new ATOM 0 HB2 LYS B 7 1.745 -8.567 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS B 7 1.710 -8.191 -6.850 1.00 0.00 H new ATOM 0 HG2 LYS B 7 3.984 -7.100 -6.646 1.00 0.00 H new ATOM 0 HG3 LYS B 7 4.019 -7.510 -4.942 1.00 0.00 H new ATOM 0 HD2 LYS B 7 4.354 -9.796 -5.347 1.00 0.00 H new ATOM 0 HD3 LYS B 7 3.448 -9.777 -6.847 1.00 0.00 H new ATOM 0 HE2 LYS B 7 6.193 -8.464 -6.497 1.00 0.00 H new ATOM 0 HE3 LYS B 7 5.956 -10.065 -7.169 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 5.882 -8.847 -9.076 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 4.236 -8.739 -8.673 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 5.284 -7.451 -8.316 1.00 0.00 H new ATOM 1122 N ARG B 8 1.867 -4.769 -3.846 1.00 0.00 N ATOM 1123 CA ARG B 8 2.243 -4.272 -2.531 1.00 0.00 C ATOM 1124 C ARG B 8 1.289 -3.171 -2.099 1.00 0.00 C ATOM 1125 O ARG B 8 0.786 -2.420 -2.932 1.00 0.00 O ATOM 1126 CB ARG B 8 3.675 -3.732 -2.559 1.00 0.00 C ATOM 1127 CG ARG B 8 4.292 -3.844 -1.165 1.00 0.00 C ATOM 1128 CD ARG B 8 5.655 -3.154 -1.154 1.00 0.00 C ATOM 1129 NE ARG B 8 6.236 -3.208 0.183 1.00 0.00 N ATOM 1130 CZ ARG B 8 7.519 -2.932 0.386 1.00 0.00 C ATOM 1131 NH1 ARG B 8 8.015 -2.988 1.592 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 8.282 -2.603 -0.619 1.00 0.00 N ATOM 0 H ARG B 8 1.504 -4.058 -4.481 1.00 0.00 H new ATOM 0 HA ARG B 8 2.188 -5.095 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG B 8 4.272 -4.293 -3.278 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.676 -2.692 -2.886 1.00 0.00 H new ATOM 0 HG2 ARG B 8 3.634 -3.385 -0.427 1.00 0.00 H new ATOM 0 HG3 ARG B 8 4.401 -4.892 -0.887 1.00 0.00 H new ATOM 0 HD2 ARG B 8 6.322 -3.638 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG B 8 5.548 -2.116 -1.470 1.00 0.00 H new ATOM 0 HE ARG B 8 5.647 -3.462 0.976 1.00 0.00 H new ATOM 0 HH11 ARG B 8 7.417 -3.244 2.378 1.00 0.00 H new ATOM 0 HH12 ARG B 8 9.000 -2.776 1.749 1.00 0.00 H new ATOM 0 HH21 ARG B 8 7.893 -2.558 -1.561 1.00 0.00 H new ATOM 0 HH22 ARG B 8 9.267 -2.391 -0.463 1.00 0.00 H new ATOM 1146 N ARG B 9 1.041 -3.084 -0.795 1.00 0.00 N ATOM 1147 CA ARG B 9 0.136 -2.073 -0.261 1.00 0.00 C ATOM 1148 C ARG B 9 0.903 -0.838 0.196 1.00 0.00 C ATOM 1149 O ARG B 9 1.952 -0.944 0.830 1.00 0.00 O ATOM 1150 CB ARG B 9 -0.645 -2.648 0.921 1.00 0.00 C ATOM 1151 CG ARG B 9 -1.938 -1.851 1.121 1.00 0.00 C ATOM 1152 CD ARG B 9 -3.049 -2.451 0.255 1.00 0.00 C ATOM 1153 NE ARG B 9 -4.294 -1.719 0.454 1.00 0.00 N ATOM 1154 CZ ARG B 9 -5.097 -1.996 1.477 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -6.205 -1.326 1.634 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -4.776 -2.936 2.322 1.00 0.00 N ATOM 0 H ARG B 9 1.452 -3.699 -0.092 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.552 -1.782 -1.055 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.877 -3.697 0.740 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.038 -2.607 1.825 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.231 -1.870 2.171 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.778 -0.806 0.854 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.761 -2.414 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.191 -3.501 0.510 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.553 -0.982 -0.202 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -6.454 -0.591 0.973 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -6.822 -1.537 2.418 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.909 -3.459 2.198 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -5.392 -3.148 3.107 1.00 0.00 H new ATOM 1170 N ILE B 10 0.368 0.336 -0.129 1.00 0.00 N ATOM 1171 CA ILE B 10 1.003 1.597 0.252 1.00 0.00 C ATOM 1172 C ILE B 10 0.004 2.494 0.969 1.00 0.00 C ATOM 1173 O ILE B 10 -0.987 2.926 0.385 1.00 0.00 O ATOM 1174 CB ILE B 10 1.544 2.317 -0.989 1.00 0.00 C ATOM 1175 CG1 ILE B 10 2.506 1.385 -1.745 1.00 0.00 C ATOM 1176 CG2 ILE B 10 2.278 3.598 -0.563 1.00 0.00 C ATOM 1177 CD1 ILE B 10 3.924 1.527 -1.169 1.00 0.00 C ATOM 0 H ILE B 10 -0.500 0.442 -0.653 1.00 0.00 H new ATOM 0 HA ILE B 10 1.832 1.376 0.925 1.00 0.00 H new ATOM 0 HB ILE B 10 0.716 2.584 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE B 10 2.170 0.352 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE B 10 2.508 1.632 -2.807 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.662 4.108 -1.446 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.587 4.255 -0.036 1.00 0.00 H new ATOM 0 HG23 ILE B 10 3.107 3.340 0.096 1.00 0.00 H new ATOM 0 HD11 ILE B 10 4.603 0.865 -1.707 1.00 0.00 H new ATOM 0 HD12 ILE B 10 4.260 2.558 -1.278 1.00 0.00 H new ATOM 0 HD13 ILE B 10 3.916 1.258 -0.113 1.00 0.00 H new ATOM 1189 N ARG B 11 0.275 2.771 2.240 1.00 0.00 N ATOM 1190 CA ARG B 11 -0.616 3.611 3.030 1.00 0.00 C ATOM 1191 C ARG B 11 -0.153 5.058 2.991 1.00 0.00 C ATOM 1192 O ARG B 11 0.960 5.379 3.410 1.00 0.00 O ATOM 1193 CB ARG B 11 -0.637 3.123 4.482 1.00 0.00 C ATOM 1194 CG ARG B 11 -1.763 3.826 5.243 1.00 0.00 C ATOM 1195 CD ARG B 11 -1.908 3.201 6.632 1.00 0.00 C ATOM 1196 NE ARG B 11 -0.696 3.417 7.414 1.00 0.00 N ATOM 1197 CZ ARG B 11 -0.601 2.987 8.668 1.00 0.00 C ATOM 1198 NH1 ARG B 11 0.495 3.193 9.347 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 -1.603 2.360 9.220 1.00 0.00 N ATOM 0 H ARG B 11 1.096 2.430 2.741 1.00 0.00 H new ATOM 0 HA ARG B 11 -1.619 3.547 2.608 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -0.783 2.043 4.511 1.00 0.00 H new ATOM 0 HB3 ARG B 11 0.321 3.328 4.959 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -1.547 4.891 5.332 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -2.700 3.736 4.693 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -2.764 3.638 7.147 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -2.103 2.133 6.539 1.00 0.00 H new ATOM 0 HE ARG B 11 0.093 3.907 6.991 1.00 0.00 H new ATOM 0 HH11 ARG B 11 1.278 3.684 8.915 1.00 0.00 H new ATOM 0 HH12 ARG B 11 0.568 2.863 10.309 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -2.459 2.200 8.689 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -1.530 2.030 10.182 1.00 0.00 H new ATOM 1213 N ARG B 12 -1.017 5.932 2.479 1.00 0.00 N ATOM 1214 CA ARG B 12 -0.690 7.347 2.382 1.00 0.00 C ATOM 1215 C ARG B 12 -1.820 8.202 2.955 1.00 0.00 C ATOM 1216 O ARG B 12 -2.696 8.670 2.219 1.00 0.00 O ATOM 1217 CB ARG B 12 -0.447 7.725 0.926 1.00 0.00 C ATOM 1218 CG ARG B 12 0.390 6.633 0.247 1.00 0.00 C ATOM 1219 CD ARG B 12 1.195 7.226 -0.914 1.00 0.00 C ATOM 1220 NE ARG B 12 2.362 6.398 -1.194 1.00 0.00 N ATOM 1221 CZ ARG B 12 3.348 6.274 -0.307 1.00 0.00 C ATOM 1222 NH1 ARG B 12 4.390 5.544 -0.591 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 3.272 6.881 0.847 1.00 0.00 N ATOM 0 H ARG B 12 -1.942 5.685 2.128 1.00 0.00 H new ATOM 0 HA ARG B 12 0.215 7.532 2.960 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.398 7.845 0.407 1.00 0.00 H new ATOM 0 HB3 ARG B 12 0.070 8.683 0.869 1.00 0.00 H new ATOM 0 HG2 ARG B 12 1.065 6.179 0.972 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.262 5.841 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.568 7.295 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG B 12 1.510 8.240 -0.667 1.00 0.00 H new ATOM 0 HE ARG B 12 2.424 5.905 -2.085 1.00 0.00 H new ATOM 0 HH11 ARG B 12 4.450 5.069 -1.491 1.00 0.00 H new ATOM 0 HH12 ARG B 12 5.146 5.448 0.087 1.00 0.00 H new ATOM 0 HH21 ARG B 12 2.456 7.451 1.070 1.00 0.00 H new ATOM 0 HH22 ARG B 12 4.028 6.785 1.525 1.00 0.00 H new