USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 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+ 180:sc= 0.683 (180deg=0.683) USER MOD Single : B 4 THR OG1 : rot 62:sc= 0.953 USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -6.357 7.609 -1.779 1.00 0.00 N ATOM 992 CA ARG B 1 -5.835 6.788 -2.880 1.00 0.00 C ATOM 993 C ARG B 1 -5.114 5.542 -2.364 1.00 0.00 C ATOM 994 O ARG B 1 -4.362 5.591 -1.376 1.00 0.00 O ATOM 995 CB ARG B 1 -4.892 7.621 -3.778 1.00 0.00 C ATOM 996 CG ARG B 1 -3.438 7.496 -3.295 1.00 0.00 C ATOM 997 CD ARG B 1 -2.812 6.195 -3.813 1.00 0.00 C ATOM 998 NE ARG B 1 -1.619 6.503 -4.580 1.00 0.00 N ATOM 999 CZ ARG B 1 -0.413 6.426 -4.038 1.00 0.00 C ATOM 1000 NH1 ARG B 1 0.634 6.697 -4.760 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -0.275 6.093 -2.784 1.00 0.00 N ATOM 0 H1 ARG B 1 -6.839 8.445 -2.167 1.00 0.00 H new ATOM 0 H2 ARG B 1 -7.031 7.050 -1.218 1.00 0.00 H new ATOM 0 H3 ARG B 1 -5.571 7.915 -1.171 1.00 0.00 H new ATOM 0 HA ARG B 1 -6.687 6.456 -3.473 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -4.969 7.280 -4.811 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -5.197 8.667 -3.764 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -2.858 8.350 -3.644 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -3.407 7.513 -2.206 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -2.561 5.542 -2.977 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -3.528 5.657 -4.434 1.00 0.00 H new ATOM 0 HE ARG B 1 -1.711 6.784 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG B 1 0.524 6.967 -5.737 1.00 0.00 H new ATOM 0 HH12 ARG B 1 1.566 6.640 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -1.098 5.891 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG B 1 0.656 6.035 -2.371 1.00 0.00 H new ATOM 1015 N VAL B 2 -5.333 4.426 -3.061 1.00 0.00 N ATOM 1016 CA VAL B 2 -4.693 3.166 -2.701 1.00 0.00 C ATOM 1017 C VAL B 2 -4.012 2.557 -3.927 1.00 0.00 C ATOM 1018 O VAL B 2 -4.662 1.966 -4.788 1.00 0.00 O ATOM 1019 CB VAL B 2 -5.720 2.188 -2.118 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -7.011 2.225 -2.935 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -5.146 0.771 -2.139 1.00 0.00 C ATOM 0 H VAL B 2 -5.946 4.372 -3.874 1.00 0.00 H new ATOM 0 HA VAL B 2 -3.938 3.362 -1.940 1.00 0.00 H new ATOM 0 HB VAL B 2 -5.942 2.481 -1.092 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -7.731 1.526 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -7.427 3.232 -2.913 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -6.797 1.943 -3.966 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -5.877 0.076 -1.724 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -4.917 0.486 -3.166 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -4.235 0.739 -1.542 1.00 0.00 H new ATOM 1031 N ARG B 3 -2.693 2.715 -4.000 1.00 0.00 N ATOM 1032 CA ARG B 3 -1.934 2.190 -5.136 1.00 0.00 C ATOM 1033 C ARG B 3 -1.426 0.781 -4.859 1.00 0.00 C ATOM 1034 O ARG B 3 -1.283 0.375 -3.709 1.00 0.00 O ATOM 1035 CB ARG B 3 -0.751 3.112 -5.469 1.00 0.00 C ATOM 1036 CG ARG B 3 -1.189 4.172 -6.484 1.00 0.00 C ATOM 1037 CD ARG B 3 -1.133 3.581 -7.897 1.00 0.00 C ATOM 1038 NE ARG B 3 -1.144 2.124 -7.840 1.00 0.00 N ATOM 1039 CZ ARG B 3 -1.268 1.393 -8.941 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -1.277 0.092 -8.859 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 -1.378 1.977 -10.102 1.00 0.00 N ATOM 0 H ARG B 3 -2.132 3.196 -3.297 1.00 0.00 H new ATOM 0 HA ARG B 3 -2.609 2.151 -5.991 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -0.386 3.593 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG B 3 0.075 2.527 -5.874 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -2.201 4.510 -6.259 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -0.540 5.045 -6.417 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -1.983 3.935 -8.480 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -0.233 3.924 -8.406 1.00 0.00 H new ATOM 0 HE ARG B 3 -1.055 1.658 -6.937 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -1.189 -0.362 -7.950 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -1.372 -0.472 -9.704 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -1.369 2.995 -10.164 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -1.473 1.416 -10.948 1.00 0.00 H new ATOM 1055 N THR B 4 -1.161 0.038 -5.932 1.00 0.00 N ATOM 1056 CA THR B 4 -0.665 -1.328 -5.805 1.00 0.00 C ATOM 1057 C THR B 4 0.617 -1.511 -6.606 1.00 0.00 C ATOM 1058 O THR B 4 0.586 -1.921 -7.766 1.00 0.00 O ATOM 1059 CB THR B 4 -1.719 -2.318 -6.295 1.00 0.00 C ATOM 1060 OG1 THR B 4 -1.772 -2.294 -7.714 1.00 0.00 O ATOM 1061 CG2 THR B 4 -3.085 -1.944 -5.725 1.00 0.00 C ATOM 0 H THR B 4 -1.281 0.358 -6.893 1.00 0.00 H new ATOM 0 HA THR B 4 -0.453 -1.517 -4.753 1.00 0.00 H new ATOM 0 HB THR B 4 -1.453 -3.320 -5.959 1.00 0.00 H new ATOM 0 HG1 THR B 4 -0.906 -2.572 -8.078 1.00 0.00 H new ATOM 0 HG21 THR B 4 -3.833 -2.654 -6.078 1.00 0.00 H new ATOM 0 HG22 THR B 4 -3.045 -1.971 -4.636 1.00 0.00 H new ATOM 0 HG23 THR B 4 -3.354 -0.940 -6.053 1.00 0.00 H new ATOM 1069 N ARG B 5 1.748 -1.207 -5.977 1.00 0.00 N ATOM 1070 CA ARG B 5 3.038 -1.343 -6.642 1.00 0.00 C ATOM 1071 C ARG B 5 3.625 -2.722 -6.388 1.00 0.00 C ATOM 1072 O ARG B 5 3.665 -3.187 -5.248 1.00 0.00 O ATOM 1073 CB ARG B 5 4.009 -0.267 -6.138 1.00 0.00 C ATOM 1074 CG ARG B 5 3.851 1.006 -6.978 1.00 0.00 C ATOM 1075 CD ARG B 5 4.797 0.943 -8.183 1.00 0.00 C ATOM 1076 NE ARG B 5 6.148 1.313 -7.777 1.00 0.00 N ATOM 1077 CZ ARG B 5 7.065 1.655 -8.674 1.00 0.00 C ATOM 1078 NH1 ARG B 5 8.266 1.982 -8.286 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 6.764 1.661 -9.943 1.00 0.00 N ATOM 0 H ARG B 5 1.797 -0.868 -5.016 1.00 0.00 H new ATOM 0 HA ARG B 5 2.887 -1.216 -7.714 1.00 0.00 H new ATOM 0 HB2 ARG B 5 3.812 -0.048 -5.088 1.00 0.00 H new ATOM 0 HB3 ARG B 5 5.035 -0.631 -6.201 1.00 0.00 H new ATOM 0 HG2 ARG B 5 2.820 1.106 -7.316 1.00 0.00 H new ATOM 0 HG3 ARG B 5 4.074 1.884 -6.372 1.00 0.00 H new ATOM 0 HD2 ARG B 5 4.797 -0.063 -8.603 1.00 0.00 H new ATOM 0 HD3 ARG B 5 4.447 1.615 -8.966 1.00 0.00 H new ATOM 0 HE ARG B 5 6.393 1.309 -6.787 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.501 1.975 -7.293 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.971 2.245 -8.975 1.00 0.00 H new ATOM 0 HH21 ARG B 5 5.825 1.403 -10.246 1.00 0.00 H new ATOM 0 HH22 ARG B 5 7.468 1.924 -10.633 1.00 0.00 H new ATOM 1093 N GLY B 6 4.078 -3.372 -7.458 1.00 0.00 N ATOM 1094 CA GLY B 6 4.666 -4.716 -7.322 1.00 0.00 C ATOM 1095 C GLY B 6 3.943 -5.492 -6.222 1.00 0.00 C ATOM 1096 O GLY B 6 4.492 -5.673 -5.135 1.00 0.00 O ATOM 0 H GLY B 6 4.054 -3.007 -8.410 1.00 0.00 H new ATOM 0 HA2 GLY B 6 4.590 -5.253 -8.268 1.00 0.00 H new ATOM 0 HA3 GLY B 6 5.727 -4.636 -7.085 1.00 0.00 H new ATOM 1100 N LYS B 7 2.710 -5.936 -6.490 1.00 0.00 N ATOM 1101 CA LYS B 7 1.941 -6.676 -5.492 1.00 0.00 C ATOM 1102 C LYS B 7 2.123 -6.063 -4.112 1.00 0.00 C ATOM 1103 O LYS B 7 2.179 -6.774 -3.109 1.00 0.00 O ATOM 1104 CB LYS B 7 2.386 -8.151 -5.464 1.00 0.00 C ATOM 1105 CG LYS B 7 3.871 -8.247 -5.039 1.00 0.00 C ATOM 1106 CD LYS B 7 4.250 -9.705 -4.734 1.00 0.00 C ATOM 1107 CE LYS B 7 5.707 -9.949 -5.137 1.00 0.00 C ATOM 1108 NZ LYS B 7 6.206 -11.173 -4.457 1.00 0.00 N1+ ATOM 0 H LYS B 7 2.231 -5.797 -7.379 1.00 0.00 H new ATOM 0 HA LYS B 7 0.887 -6.622 -5.765 1.00 0.00 H new ATOM 0 HB2 LYS B 7 1.763 -8.714 -4.769 1.00 0.00 H new ATOM 0 HB3 LYS B 7 2.251 -8.599 -6.448 1.00 0.00 H new ATOM 0 HG2 LYS B 7 4.509 -7.858 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS B 7 4.044 -7.628 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS B 7 4.116 -9.912 -3.672 1.00 0.00 H new ATOM 0 HD3 LYS B 7 3.593 -10.384 -5.277 1.00 0.00 H new ATOM 0 HE2 LYS B 7 5.783 -10.063 -6.218 1.00 0.00 H new ATOM 0 HE3 LYS B 7 6.321 -9.091 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 7.196 -11.342 -4.728 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 6.146 -11.046 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 5.626 -11.988 -4.740 1.00 0.00 H new ATOM 1122 N ARG B 8 2.199 -4.740 -4.066 1.00 0.00 N ATOM 1123 CA ARG B 8 2.362 -4.038 -2.801 1.00 0.00 C ATOM 1124 C ARG B 8 1.376 -2.883 -2.735 1.00 0.00 C ATOM 1125 O ARG B 8 1.416 -1.971 -3.561 1.00 0.00 O ATOM 1126 CB ARG B 8 3.794 -3.509 -2.664 1.00 0.00 C ATOM 1127 CG ARG B 8 4.189 -3.472 -1.187 1.00 0.00 C ATOM 1128 CD ARG B 8 5.359 -2.510 -0.996 1.00 0.00 C ATOM 1129 NE ARG B 8 6.081 -2.836 0.228 1.00 0.00 N ATOM 1130 CZ ARG B 8 7.364 -2.525 0.372 1.00 0.00 C ATOM 1131 NH1 ARG B 8 7.990 -2.830 1.477 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 8.000 -1.916 -0.590 1.00 0.00 N ATOM 0 H ARG B 8 2.151 -4.134 -4.885 1.00 0.00 H new ATOM 0 HA ARG B 8 2.169 -4.731 -1.982 1.00 0.00 H new ATOM 0 HB2 ARG B 8 4.482 -4.146 -3.219 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.866 -2.511 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG B 8 3.341 -3.154 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG B 8 4.466 -4.470 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG B 8 6.032 -2.569 -1.851 1.00 0.00 H new ATOM 0 HD3 ARG B 8 4.993 -1.484 -0.949 1.00 0.00 H new ATOM 0 HE ARG B 8 5.592 -3.311 0.987 1.00 0.00 H new ATOM 0 HH11 ARG B 8 7.493 -3.307 2.229 1.00 0.00 H new ATOM 0 HH12 ARG B 8 8.975 -2.591 1.587 1.00 0.00 H new ATOM 0 HH21 ARG B 8 7.512 -1.678 -1.454 1.00 0.00 H new ATOM 0 HH22 ARG B 8 8.985 -1.677 -0.479 1.00 0.00 H new ATOM 1146 N ARG B 9 0.485 -2.942 -1.755 1.00 0.00 N ATOM 1147 CA ARG B 9 -0.529 -1.911 -1.594 1.00 0.00 C ATOM 1148 C ARG B 9 0.055 -0.672 -0.928 1.00 0.00 C ATOM 1149 O ARG B 9 0.870 -0.767 -0.012 1.00 0.00 O ATOM 1150 CB ARG B 9 -1.692 -2.447 -0.750 1.00 0.00 C ATOM 1151 CG ARG B 9 -2.549 -1.279 -0.246 1.00 0.00 C ATOM 1152 CD ARG B 9 -4.006 -1.719 -0.120 1.00 0.00 C ATOM 1153 NE ARG B 9 -4.740 -0.791 0.734 1.00 0.00 N ATOM 1154 CZ ARG B 9 -4.457 -0.673 2.029 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -5.121 0.174 2.765 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -3.523 -1.410 2.564 1.00 0.00 N ATOM 0 H ARG B 9 0.444 -3.690 -1.062 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.892 -1.635 -2.584 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.302 -3.127 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.307 -3.019 0.094 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.179 -0.936 0.720 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.473 -0.437 -0.934 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -4.468 -1.760 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -4.055 -2.725 0.297 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.484 -0.222 0.331 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -5.856 0.745 2.348 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -4.905 0.266 3.758 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.009 -2.078 1.990 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -3.307 -1.319 3.557 1.00 0.00 H new ATOM 1170 N ILE B 10 -0.388 0.491 -1.390 1.00 0.00 N ATOM 1171 CA ILE B 10 0.068 1.758 -0.834 1.00 0.00 C ATOM 1172 C ILE B 10 -1.134 2.583 -0.412 1.00 0.00 C ATOM 1173 O ILE B 10 -1.868 3.091 -1.260 1.00 0.00 O ATOM 1174 CB ILE B 10 0.882 2.535 -1.873 1.00 0.00 C ATOM 1175 CG1 ILE B 10 1.597 1.548 -2.803 1.00 0.00 C ATOM 1176 CG2 ILE B 10 1.921 3.420 -1.167 1.00 0.00 C ATOM 1177 CD1 ILE B 10 2.411 2.328 -3.847 1.00 0.00 C ATOM 0 H ILE B 10 -1.063 0.582 -2.149 1.00 0.00 H new ATOM 0 HA ILE B 10 0.702 1.558 0.030 1.00 0.00 H new ATOM 0 HB ILE B 10 0.211 3.166 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE B 10 2.254 0.898 -2.225 1.00 0.00 H new ATOM 0 HG13 ILE B 10 0.869 0.906 -3.299 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.497 3.970 -1.912 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.412 4.124 -0.509 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.592 2.794 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE B 10 2.920 1.627 -4.509 1.00 0.00 H new ATOM 0 HD12 ILE B 10 1.742 2.960 -4.432 1.00 0.00 H new ATOM 0 HD13 ILE B 10 3.149 2.951 -3.342 1.00 0.00 H new ATOM 1189 N ARG B 11 -1.326 2.706 0.896 1.00 0.00 N ATOM 1190 CA ARG B 11 -2.455 3.459 1.424 1.00 0.00 C ATOM 1191 C ARG B 11 -2.052 4.896 1.702 1.00 0.00 C ATOM 1192 O ARG B 11 -1.353 5.181 2.677 1.00 0.00 O ATOM 1193 CB ARG B 11 -2.946 2.812 2.726 1.00 0.00 C ATOM 1194 CG ARG B 11 -4.335 3.348 3.082 1.00 0.00 C ATOM 1195 CD ARG B 11 -4.644 3.045 4.552 1.00 0.00 C ATOM 1196 NE ARG B 11 -4.064 1.763 4.940 1.00 0.00 N ATOM 1197 CZ ARG B 11 -3.821 1.474 6.216 1.00 0.00 C ATOM 1198 NH1 ARG B 11 -3.304 0.320 6.537 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 -4.097 2.347 7.146 1.00 0.00 N ATOM 0 H ARG B 11 -0.718 2.297 1.606 1.00 0.00 H new ATOM 0 HA ARG B 11 -3.254 3.450 0.683 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -2.983 1.729 2.613 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -2.246 3.024 3.534 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -4.377 4.423 2.906 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -5.088 2.890 2.440 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -4.246 3.838 5.185 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -5.723 3.025 4.707 1.00 0.00 H new ATOM 0 HE ARG B 11 -3.841 1.076 4.220 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -3.086 -0.361 5.810 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -3.118 0.099 7.515 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -4.499 3.250 6.895 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -3.911 2.126 8.124 1.00 0.00 H new ATOM 1213 N ARG B 12 -2.498 5.803 0.834 1.00 0.00 N ATOM 1214 CA ARG B 12 -2.176 7.216 0.996 1.00 0.00 C ATOM 1215 C ARG B 12 -3.443 8.069 0.865 1.00 0.00 C ATOM 1216 O ARG B 12 -3.922 8.344 -0.240 1.00 0.00 O ATOM 1217 CB ARG B 12 -1.135 7.633 -0.046 1.00 0.00 C ATOM 1218 CG ARG B 12 0.076 6.705 0.051 1.00 0.00 C ATOM 1219 CD ARG B 12 1.289 7.392 -0.572 1.00 0.00 C ATOM 1220 NE ARG B 12 2.396 6.450 -0.702 1.00 0.00 N ATOM 1221 CZ ARG B 12 3.198 6.187 0.325 1.00 0.00 C ATOM 1222 NH1 ARG B 12 4.179 5.338 0.184 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 3.005 6.776 1.473 1.00 0.00 N ATOM 0 H ARG B 12 -3.076 5.587 0.022 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.760 7.375 1.991 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.565 7.585 -1.046 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.830 8.666 0.121 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.278 6.460 1.094 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.129 5.766 -0.463 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.026 7.791 -1.552 1.00 0.00 H new ATOM 0 HD3 ARG B 12 1.593 8.237 0.045 1.00 0.00 H new ATOM 0 HE ARG B 12 2.557 5.986 -1.596 1.00 0.00 H new ATOM 0 HH11 ARG B 12 4.330 4.877 -0.713 1.00 0.00 H new ATOM 0 HH12 ARG B 12 4.795 5.135 0.971 1.00 0.00 H new ATOM 0 HH21 ARG B 12 2.238 7.439 1.583 1.00 0.00 H new ATOM 0 HH22 ARG B 12 3.621 6.573 2.260 1.00 0.00 H new