USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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+ -178:sc= 0.743 (180deg=0.74) USER MOD Single : B 4 THR OG1 : rot -11:sc= 0.75! USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -7.250 6.039 1.628 1.00 0.00 N ATOM 992 CA ARG B 1 -6.832 5.385 0.377 1.00 0.00 C ATOM 993 C ARG B 1 -5.888 4.215 0.639 1.00 0.00 C ATOM 994 O ARG B 1 -5.161 4.192 1.638 1.00 0.00 O ATOM 995 CB ARG B 1 -6.172 6.403 -0.572 1.00 0.00 C ATOM 996 CG ARG B 1 -4.663 6.539 -0.280 1.00 0.00 C ATOM 997 CD ARG B 1 -3.840 5.616 -1.180 1.00 0.00 C ATOM 998 NE ARG B 1 -2.482 6.122 -1.293 1.00 0.00 N ATOM 999 CZ ARG B 1 -2.184 7.085 -2.150 1.00 0.00 C ATOM 1000 NH1 ARG B 1 -0.960 7.526 -2.234 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -3.118 7.592 -2.908 1.00 0.00 N ATOM 0 H1 ARG B 1 -7.917 6.807 1.412 1.00 0.00 H new ATOM 0 H2 ARG B 1 -7.713 5.342 2.246 1.00 0.00 H new ATOM 0 H3 ARG B 1 -6.416 6.430 2.111 1.00 0.00 H new ATOM 0 HA ARG B 1 -7.728 4.988 -0.099 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -6.319 6.089 -1.605 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -6.656 7.374 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -4.352 7.572 -0.433 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -4.469 6.299 0.766 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -3.829 4.607 -0.768 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -4.298 5.553 -2.167 1.00 0.00 H new ATOM 0 HE ARG B 1 -1.748 5.729 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -0.233 7.129 -1.639 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -0.730 8.268 -2.894 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -4.075 7.246 -2.839 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -2.891 8.334 -3.569 1.00 0.00 H new ATOM 1015 N VAL B 2 -5.901 3.252 -0.280 1.00 0.00 N ATOM 1016 CA VAL B 2 -5.042 2.077 -0.161 1.00 0.00 C ATOM 1017 C VAL B 2 -4.377 1.751 -1.501 1.00 0.00 C ATOM 1018 O VAL B 2 -4.992 1.158 -2.387 1.00 0.00 O ATOM 1019 CB VAL B 2 -5.856 0.875 0.331 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -7.183 0.785 -0.431 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -5.058 -0.412 0.117 1.00 0.00 C ATOM 0 H VAL B 2 -6.493 3.262 -1.110 1.00 0.00 H new ATOM 0 HA VAL B 2 -4.260 2.297 0.565 1.00 0.00 H new ATOM 0 HB VAL B 2 -6.064 1.004 1.393 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -7.751 -0.073 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -7.759 1.696 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -6.984 0.668 -1.496 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -5.640 -1.264 0.468 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -4.841 -0.533 -0.944 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -4.123 -0.357 0.674 1.00 0.00 H new ATOM 1031 N ARG B 3 -3.116 2.148 -1.641 1.00 0.00 N ATOM 1032 CA ARG B 3 -2.374 1.897 -2.872 1.00 0.00 C ATOM 1033 C ARG B 3 -1.523 0.642 -2.752 1.00 0.00 C ATOM 1034 O ARG B 3 -1.170 0.220 -1.653 1.00 0.00 O ATOM 1035 CB ARG B 3 -1.478 3.094 -3.216 1.00 0.00 C ATOM 1036 CG ARG B 3 -2.268 4.107 -4.056 1.00 0.00 C ATOM 1037 CD ARG B 3 -2.092 3.788 -5.543 1.00 0.00 C ATOM 1038 NE ARG B 3 -2.695 2.499 -5.860 1.00 0.00 N ATOM 1039 CZ ARG B 3 -2.209 1.734 -6.832 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -2.753 0.575 -7.085 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 -1.187 2.139 -7.535 1.00 0.00 N ATOM 0 H ARG B 3 -2.589 2.642 -0.921 1.00 0.00 H new ATOM 0 HA ARG B 3 -3.101 1.752 -3.671 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -1.119 3.567 -2.302 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -0.600 2.757 -3.767 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -3.324 4.072 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -1.920 5.118 -3.847 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -2.552 4.570 -6.146 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -1.032 3.773 -5.795 1.00 0.00 H new ATOM 0 HE ARG B 3 -3.503 2.179 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -3.552 0.256 -6.537 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -2.380 -0.012 -7.831 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -0.760 3.044 -7.339 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -0.815 1.550 -8.281 1.00 0.00 H new ATOM 1055 N THR B 4 -1.201 0.047 -3.897 1.00 0.00 N ATOM 1056 CA THR B 4 -0.387 -1.165 -3.917 1.00 0.00 C ATOM 1057 C THR B 4 0.934 -0.914 -4.627 1.00 0.00 C ATOM 1058 O THR B 4 0.956 -0.541 -5.801 1.00 0.00 O ATOM 1059 CB THR B 4 -1.129 -2.293 -4.627 1.00 0.00 C ATOM 1060 OG1 THR B 4 -0.910 -2.197 -6.027 1.00 0.00 O ATOM 1061 CG2 THR B 4 -2.618 -2.186 -4.333 1.00 0.00 C ATOM 0 H THR B 4 -1.489 0.381 -4.817 1.00 0.00 H new ATOM 0 HA THR B 4 -0.190 -1.452 -2.884 1.00 0.00 H new ATOM 0 HB THR B 4 -0.759 -3.254 -4.269 1.00 0.00 H new ATOM 0 HG1 THR B 4 -0.488 -1.337 -6.234 1.00 0.00 H new ATOM 0 HG21 THR B 4 -3.148 -2.992 -4.840 1.00 0.00 H new ATOM 0 HG22 THR B 4 -2.783 -2.263 -3.258 1.00 0.00 H new ATOM 0 HG23 THR B 4 -2.991 -1.226 -4.689 1.00 0.00 H new ATOM 1069 N ARG B 5 2.038 -1.128 -3.918 1.00 0.00 N ATOM 1070 CA ARG B 5 3.363 -0.928 -4.506 1.00 0.00 C ATOM 1071 C ARG B 5 4.148 -2.231 -4.492 1.00 0.00 C ATOM 1072 O ARG B 5 4.208 -2.916 -3.470 1.00 0.00 O ATOM 1073 CB ARG B 5 4.131 0.141 -3.727 1.00 0.00 C ATOM 1074 CG ARG B 5 3.576 1.523 -4.079 1.00 0.00 C ATOM 1075 CD ARG B 5 4.221 2.584 -3.177 1.00 0.00 C ATOM 1076 NE ARG B 5 3.346 3.745 -3.060 1.00 0.00 N ATOM 1077 CZ ARG B 5 3.376 4.521 -1.981 1.00 0.00 C ATOM 1078 NH1 ARG B 5 2.582 5.554 -1.897 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 4.200 4.251 -1.006 1.00 0.00 N ATOM 0 H ARG B 5 2.045 -1.437 -2.946 1.00 0.00 H new ATOM 0 HA ARG B 5 3.237 -0.598 -5.537 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.039 -0.038 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG B 5 5.193 0.091 -3.969 1.00 0.00 H new ATOM 0 HG2 ARG B 5 3.777 1.751 -5.126 1.00 0.00 H new ATOM 0 HG3 ARG B 5 2.493 1.534 -3.953 1.00 0.00 H new ATOM 0 HD2 ARG B 5 4.414 2.164 -2.190 1.00 0.00 H new ATOM 0 HD3 ARG B 5 5.184 2.885 -3.589 1.00 0.00 H new ATOM 0 HE ARG B 5 2.700 3.965 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG B 5 1.938 5.766 -2.659 1.00 0.00 H new ATOM 0 HH12 ARG B 5 2.605 6.149 -1.069 1.00 0.00 H new ATOM 0 HH21 ARG B 5 4.821 3.445 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG B 5 4.223 4.846 -0.178 1.00 0.00 H new ATOM 1093 N GLY B 6 4.747 -2.566 -5.635 1.00 0.00 N ATOM 1094 CA GLY B 6 5.539 -3.813 -5.733 1.00 0.00 C ATOM 1095 C GLY B 6 4.918 -4.897 -4.853 1.00 0.00 C ATOM 1096 O GLY B 6 5.595 -5.473 -4.001 1.00 0.00 O ATOM 0 H GLY B 6 4.707 -2.014 -6.492 1.00 0.00 H new ATOM 0 HA2 GLY B 6 5.575 -4.150 -6.769 1.00 0.00 H new ATOM 0 HA3 GLY B 6 6.567 -3.626 -5.423 1.00 0.00 H new ATOM 1100 N LYS B 7 3.624 -5.159 -5.052 1.00 0.00 N ATOM 1101 CA LYS B 7 2.924 -6.165 -4.259 1.00 0.00 C ATOM 1102 C LYS B 7 3.010 -5.832 -2.772 1.00 0.00 C ATOM 1103 O LYS B 7 3.266 -6.705 -1.944 1.00 0.00 O ATOM 1104 CB LYS B 7 3.543 -7.550 -4.498 1.00 0.00 C ATOM 1105 CG LYS B 7 3.080 -8.108 -5.852 1.00 0.00 C ATOM 1106 CD LYS B 7 3.730 -7.311 -6.985 1.00 0.00 C ATOM 1107 CE LYS B 7 3.580 -8.080 -8.297 1.00 0.00 C ATOM 1108 NZ LYS B 7 3.919 -7.185 -9.439 1.00 0.00 N1+ ATOM 0 H LYS B 7 3.046 -4.691 -5.750 1.00 0.00 H new ATOM 0 HA LYS B 7 1.878 -6.171 -4.566 1.00 0.00 H new ATOM 0 HB2 LYS B 7 4.631 -7.479 -4.478 1.00 0.00 H new ATOM 0 HB3 LYS B 7 3.253 -8.230 -3.697 1.00 0.00 H new ATOM 0 HG2 LYS B 7 3.349 -9.161 -5.934 1.00 0.00 H new ATOM 0 HG3 LYS B 7 1.994 -8.049 -5.929 1.00 0.00 H new ATOM 0 HD2 LYS B 7 3.262 -6.330 -7.070 1.00 0.00 H new ATOM 0 HD3 LYS B 7 4.785 -7.143 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS B 7 4.235 -8.951 -8.297 1.00 0.00 H new ATOM 0 HE3 LYS B 7 2.559 -8.448 -8.400 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 3.817 -7.708 -10.332 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 3.277 -6.367 -9.442 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 4.900 -6.854 -9.342 1.00 0.00 H new ATOM 1122 N ARG B 8 2.783 -4.566 -2.440 1.00 0.00 N ATOM 1123 CA ARG B 8 2.825 -4.125 -1.054 1.00 0.00 C ATOM 1124 C ARG B 8 1.615 -3.254 -0.767 1.00 0.00 C ATOM 1125 O ARG B 8 1.286 -2.369 -1.552 1.00 0.00 O ATOM 1126 CB ARG B 8 4.102 -3.328 -0.794 1.00 0.00 C ATOM 1127 CG ARG B 8 4.301 -3.166 0.713 1.00 0.00 C ATOM 1128 CD ARG B 8 5.648 -2.490 0.992 1.00 0.00 C ATOM 1129 NE ARG B 8 5.535 -1.607 2.146 1.00 0.00 N ATOM 1130 CZ ARG B 8 5.230 -2.082 3.349 1.00 0.00 C ATOM 1131 NH1 ARG B 8 5.135 -1.269 4.365 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 5.023 -3.359 3.515 1.00 0.00 N ATOM 0 H ARG B 8 2.568 -3.829 -3.112 1.00 0.00 H new ATOM 0 HA ARG B 8 2.814 -4.997 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG B 8 4.959 -3.840 -1.232 1.00 0.00 H new ATOM 0 HB3 ARG B 8 4.037 -2.350 -1.271 1.00 0.00 H new ATOM 0 HG2 ARG B 8 3.491 -2.570 1.133 1.00 0.00 H new ATOM 0 HG3 ARG B 8 4.266 -4.140 1.200 1.00 0.00 H new ATOM 0 HD2 ARG B 8 6.412 -3.246 1.176 1.00 0.00 H new ATOM 0 HD3 ARG B 8 5.966 -1.921 0.118 1.00 0.00 H new ATOM 0 HE ARG B 8 5.693 -0.606 2.028 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.295 -0.270 4.235 1.00 0.00 H new ATOM 0 HH12 ARG B 8 4.901 -1.632 5.289 1.00 0.00 H new ATOM 0 HH21 ARG B 8 5.095 -3.995 2.721 1.00 0.00 H new ATOM 0 HH22 ARG B 8 4.789 -3.722 4.439 1.00 0.00 H new ATOM 1146 N ARG B 9 0.949 -3.523 0.351 1.00 0.00 N ATOM 1147 CA ARG B 9 -0.245 -2.771 0.721 1.00 0.00 C ATOM 1148 C ARG B 9 0.120 -1.410 1.299 1.00 0.00 C ATOM 1149 O ARG B 9 0.689 -1.315 2.386 1.00 0.00 O ATOM 1150 CB ARG B 9 -1.052 -3.555 1.758 1.00 0.00 C ATOM 1151 CG ARG B 9 -2.514 -3.097 1.733 1.00 0.00 C ATOM 1152 CD ARG B 9 -3.295 -3.919 0.706 1.00 0.00 C ATOM 1153 NE ARG B 9 -4.713 -3.585 0.763 1.00 0.00 N ATOM 1154 CZ ARG B 9 -5.499 -4.086 1.709 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -6.765 -3.774 1.736 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -5.006 -4.891 2.610 1.00 0.00 N ATOM 0 H ARG B 9 1.214 -4.252 1.014 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.840 -2.620 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.992 -4.623 1.547 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.630 -3.402 2.752 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.959 -3.215 2.721 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.569 -2.038 1.483 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.909 -3.725 -0.295 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.157 -4.983 0.900 1.00 0.00 H new ATOM 0 HE ARG B 9 -5.108 -2.956 0.064 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -7.151 -3.146 1.031 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -7.370 -4.158 2.462 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -4.016 -5.136 2.588 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -5.611 -5.275 3.336 1.00 0.00 H new ATOM 1170 N ILE B 10 -0.225 -0.360 0.561 1.00 0.00 N ATOM 1171 CA ILE B 10 0.049 1.005 0.997 1.00 0.00 C ATOM 1172 C ILE B 10 -1.233 1.647 1.501 1.00 0.00 C ATOM 1173 O ILE B 10 -2.028 2.160 0.718 1.00 0.00 O ATOM 1174 CB ILE B 10 0.616 1.828 -0.169 1.00 0.00 C ATOM 1175 CG1 ILE B 10 1.646 0.996 -0.938 1.00 0.00 C ATOM 1176 CG2 ILE B 10 1.290 3.097 0.370 1.00 0.00 C ATOM 1177 CD1 ILE B 10 2.694 0.442 0.039 1.00 0.00 C ATOM 0 H ILE B 10 -0.695 -0.428 -0.342 1.00 0.00 H new ATOM 0 HA ILE B 10 0.783 0.980 1.802 1.00 0.00 H new ATOM 0 HB ILE B 10 -0.200 2.105 -0.837 1.00 0.00 H new ATOM 0 HG12 ILE B 10 1.151 0.177 -1.459 1.00 0.00 H new ATOM 0 HG13 ILE B 10 2.131 1.610 -1.697 1.00 0.00 H new ATOM 0 HG21 ILE B 10 1.691 3.677 -0.461 1.00 0.00 H new ATOM 0 HG22 ILE B 10 0.558 3.696 0.911 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.101 2.820 1.043 1.00 0.00 H new ATOM 0 HD11 ILE B 10 3.426 -0.150 -0.510 1.00 0.00 H new ATOM 0 HD12 ILE B 10 3.198 1.269 0.540 1.00 0.00 H new ATOM 0 HD13 ILE B 10 2.203 -0.187 0.782 1.00 0.00 H new ATOM 1189 N ARG B 11 -1.432 1.608 2.813 1.00 0.00 N ATOM 1190 CA ARG B 11 -2.632 2.179 3.413 1.00 0.00 C ATOM 1191 C ARG B 11 -2.362 3.602 3.872 1.00 0.00 C ATOM 1192 O ARG B 11 -1.693 3.824 4.881 1.00 0.00 O ATOM 1193 CB ARG B 11 -3.066 1.333 4.610 1.00 0.00 C ATOM 1194 CG ARG B 11 -4.520 1.653 4.965 1.00 0.00 C ATOM 1195 CD ARG B 11 -4.767 1.347 6.442 1.00 0.00 C ATOM 1196 NE ARG B 11 -4.222 2.411 7.278 1.00 0.00 N ATOM 1197 CZ ARG B 11 -4.574 2.533 8.553 1.00 0.00 C ATOM 1198 NH1 ARG B 11 -4.074 3.493 9.281 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 -5.423 1.691 9.078 1.00 0.00 N ATOM 0 H ARG B 11 -0.782 1.190 3.479 1.00 0.00 H new ATOM 0 HA ARG B 11 -3.426 2.188 2.667 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -2.963 0.273 4.376 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -2.420 1.535 5.464 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -4.732 2.702 4.760 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -5.195 1.064 4.344 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -5.837 1.243 6.625 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -4.305 0.396 6.705 1.00 0.00 H new ATOM 0 HE ARG B 11 -3.559 3.073 6.876 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -3.412 4.152 8.871 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -4.346 3.585 10.260 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -5.815 0.941 8.509 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -5.694 1.784 10.057 1.00 0.00 H new ATOM 1213 N ARG B 12 -2.883 4.566 3.118 1.00 0.00 N ATOM 1214 CA ARG B 12 -2.684 5.972 3.451 1.00 0.00 C ATOM 1215 C ARG B 12 -4.032 6.631 3.736 1.00 0.00 C ATOM 1216 O ARG B 12 -4.742 7.067 2.823 1.00 0.00 O ATOM 1217 CB ARG B 12 -1.953 6.703 2.308 1.00 0.00 C ATOM 1218 CG ARG B 12 -0.809 5.828 1.753 1.00 0.00 C ATOM 1219 CD ARG B 12 0.525 6.310 2.309 1.00 0.00 C ATOM 1220 NE ARG B 12 0.425 6.506 3.752 1.00 0.00 N ATOM 1221 CZ ARG B 12 0.687 5.520 4.602 1.00 0.00 C ATOM 1222 NH1 ARG B 12 0.599 5.727 5.888 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 1.028 4.342 4.154 1.00 0.00 N ATOM 0 H ARG B 12 -3.441 4.401 2.280 1.00 0.00 H new ATOM 0 HA ARG B 12 -2.063 6.038 4.344 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -2.657 6.940 1.511 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.552 7.649 2.671 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -0.971 4.785 2.025 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -0.798 5.875 0.664 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.305 5.582 2.086 1.00 0.00 H new ATOM 0 HD3 ARG B 12 0.813 7.244 1.826 1.00 0.00 H new ATOM 0 HE ARG B 12 0.148 7.418 4.115 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.329 6.646 6.239 1.00 0.00 H new ATOM 0 HH12 ARG B 12 0.800 4.970 6.541 1.00 0.00 H new ATOM 0 HH21 ARG B 12 1.094 4.178 3.149 1.00 0.00 H new ATOM 0 HH22 ARG B 12 1.229 3.586 4.809 1.00 0.00 H new