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+ 168:sc= 1.24 (180deg=1.18) USER MOD Single : B 4 THR OG1 : rot 9:sc= 0.524 USER MOD Single : B 7 LYS NZ :NH3+ -161:sc= -1.38 (180deg=-2!) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -6.640 6.201 1.349 1.00 0.00 N ATOM 992 CA ARG B 1 -6.327 5.862 -0.044 1.00 0.00 C ATOM 993 C ARG B 1 -5.377 4.673 -0.131 1.00 0.00 C ATOM 994 O ARG B 1 -4.427 4.550 0.656 1.00 0.00 O ATOM 995 CB ARG B 1 -5.716 7.076 -0.780 1.00 0.00 C ATOM 996 CG ARG B 1 -4.172 7.052 -0.731 1.00 0.00 C ATOM 997 CD ARG B 1 -3.625 8.355 -1.302 1.00 0.00 C ATOM 998 NE ARG B 1 -3.728 8.338 -2.750 1.00 0.00 N ATOM 999 CZ ARG B 1 -3.061 9.209 -3.488 1.00 0.00 C ATOM 1000 NH1 ARG B 1 -3.157 9.171 -4.787 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -2.305 10.099 -2.908 1.00 0.00 N ATOM 0 H1 ARG B 1 -7.116 7.125 1.383 1.00 0.00 H new ATOM 0 H2 ARG B 1 -7.266 5.474 1.751 1.00 0.00 H new ATOM 0 H3 ARG B 1 -5.760 6.245 1.902 1.00 0.00 H new ATOM 0 HA ARG B 1 -7.264 5.587 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -6.048 7.078 -1.818 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -6.081 7.998 -0.327 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -3.832 6.922 0.296 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -3.793 6.205 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -4.181 9.201 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -2.585 8.485 -1.004 1.00 0.00 H new ATOM 0 HE ARG B 1 -4.323 7.645 -3.204 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -3.747 8.469 -5.234 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -2.642 9.843 -5.356 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -2.231 10.120 -1.891 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -1.788 10.774 -3.471 1.00 0.00 H new ATOM 1015 N VAL B 2 -5.622 3.819 -1.122 1.00 0.00 N ATOM 1016 CA VAL B 2 -4.774 2.656 -1.350 1.00 0.00 C ATOM 1017 C VAL B 2 -3.924 2.869 -2.599 1.00 0.00 C ATOM 1018 O VAL B 2 -4.371 2.621 -3.719 1.00 0.00 O ATOM 1019 CB VAL B 2 -5.632 1.397 -1.512 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -4.806 0.287 -2.168 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -6.099 0.930 -0.135 1.00 0.00 C ATOM 0 H VAL B 2 -6.398 3.911 -1.777 1.00 0.00 H new ATOM 0 HA VAL B 2 -4.118 2.526 -0.489 1.00 0.00 H new ATOM 0 HB VAL B 2 -6.493 1.624 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -5.421 -0.606 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -4.465 0.619 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -3.944 0.057 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -6.710 0.034 -0.243 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -5.232 0.705 0.486 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -6.688 1.717 0.336 1.00 0.00 H new ATOM 1031 N ARG B 3 -2.694 3.325 -2.394 1.00 0.00 N ATOM 1032 CA ARG B 3 -1.783 3.569 -3.501 1.00 0.00 C ATOM 1033 C ARG B 3 -1.045 2.299 -3.891 1.00 0.00 C ATOM 1034 O ARG B 3 -0.565 1.560 -3.039 1.00 0.00 O ATOM 1035 CB ARG B 3 -0.781 4.666 -3.121 1.00 0.00 C ATOM 1036 CG ARG B 3 -1.395 6.050 -3.371 1.00 0.00 C ATOM 1037 CD ARG B 3 -1.016 6.545 -4.767 1.00 0.00 C ATOM 1038 NE ARG B 3 -1.255 5.499 -5.756 1.00 0.00 N ATOM 1039 CZ ARG B 3 -1.582 5.798 -7.008 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -1.795 4.842 -7.871 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 -1.690 7.045 -7.378 1.00 0.00 N ATOM 0 H ARG B 3 -2.307 3.532 -1.473 1.00 0.00 H new ATOM 0 HA ARG B 3 -2.368 3.898 -4.360 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -0.502 4.567 -2.072 1.00 0.00 H new ATOM 0 HB3 ARG B 3 0.132 4.554 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -2.480 5.998 -3.276 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -1.043 6.755 -2.618 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -1.599 7.432 -5.017 1.00 0.00 H new ATOM 0 HD3 ARG B 3 0.034 6.838 -4.784 1.00 0.00 H new ATOM 0 HE ARG B 3 -1.169 4.521 -5.481 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -1.710 3.867 -7.583 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -2.046 5.070 -8.833 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -1.523 7.793 -6.705 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -1.941 7.272 -8.340 1.00 0.00 H new ATOM 1055 N THR B 4 -0.964 2.054 -5.196 1.00 0.00 N ATOM 1056 CA THR B 4 -0.282 0.872 -5.707 1.00 0.00 C ATOM 1057 C THR B 4 0.699 1.253 -6.812 1.00 0.00 C ATOM 1058 O THR B 4 0.301 1.791 -7.846 1.00 0.00 O ATOM 1059 CB THR B 4 -1.304 -0.136 -6.240 1.00 0.00 C ATOM 1060 OG1 THR B 4 -0.691 -1.413 -6.343 1.00 0.00 O ATOM 1061 CG2 THR B 4 -1.804 0.301 -7.620 1.00 0.00 C ATOM 0 H THR B 4 -1.361 2.657 -5.916 1.00 0.00 H new ATOM 0 HA THR B 4 0.276 0.416 -4.889 1.00 0.00 H new ATOM 0 HB THR B 4 -2.150 -0.185 -5.555 1.00 0.00 H new ATOM 0 HG1 THR B 4 0.190 -1.388 -5.915 1.00 0.00 H new ATOM 0 HG21 THR B 4 -2.530 -0.423 -7.990 1.00 0.00 H new ATOM 0 HG22 THR B 4 -2.275 1.281 -7.543 1.00 0.00 H new ATOM 0 HG23 THR B 4 -0.963 0.356 -8.311 1.00 0.00 H new ATOM 1069 N ARG B 5 1.980 0.970 -6.594 1.00 0.00 N ATOM 1070 CA ARG B 5 2.999 1.288 -7.590 1.00 0.00 C ATOM 1071 C ARG B 5 3.237 0.092 -8.500 1.00 0.00 C ATOM 1072 O ARG B 5 3.451 -1.014 -8.020 1.00 0.00 O ATOM 1073 CB ARG B 5 4.312 1.677 -6.903 1.00 0.00 C ATOM 1074 CG ARG B 5 4.308 3.176 -6.593 1.00 0.00 C ATOM 1075 CD ARG B 5 5.629 3.558 -5.918 1.00 0.00 C ATOM 1076 NE ARG B 5 6.692 3.641 -6.912 1.00 0.00 N ATOM 1077 CZ ARG B 5 7.969 3.627 -6.551 1.00 0.00 C ATOM 1078 NH1 ARG B 5 8.904 3.705 -7.458 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 8.287 3.534 -5.289 1.00 0.00 N ATOM 0 H ARG B 5 2.335 0.526 -5.747 1.00 0.00 H new ATOM 0 HA ARG B 5 2.645 2.129 -8.187 1.00 0.00 H new ATOM 0 HB2 ARG B 5 4.435 1.106 -5.983 1.00 0.00 H new ATOM 0 HB3 ARG B 5 5.157 1.431 -7.546 1.00 0.00 H new ATOM 0 HG2 ARG B 5 4.177 3.748 -7.511 1.00 0.00 H new ATOM 0 HG3 ARG B 5 3.469 3.422 -5.942 1.00 0.00 H new ATOM 0 HD2 ARG B 5 5.522 4.515 -5.407 1.00 0.00 H new ATOM 0 HD3 ARG B 5 5.886 2.819 -5.159 1.00 0.00 H new ATOM 0 HE ARG B 5 6.451 3.711 -7.901 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.653 3.777 -8.444 1.00 0.00 H new ATOM 0 HH12 ARG B 5 9.886 3.694 -7.181 1.00 0.00 H new ATOM 0 HH21 ARG B 5 7.555 3.472 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG B 5 9.268 3.523 -5.010 1.00 0.00 H new ATOM 1093 N GLY B 6 3.192 0.334 -9.811 1.00 0.00 N ATOM 1094 CA GLY B 6 3.397 -0.747 -10.801 1.00 0.00 C ATOM 1095 C GLY B 6 2.899 -2.086 -10.247 1.00 0.00 C ATOM 1096 O GLY B 6 1.781 -2.502 -10.550 1.00 0.00 O ATOM 0 H GLY B 6 3.018 1.253 -10.217 1.00 0.00 H new ATOM 0 HA2 GLY B 6 2.867 -0.509 -11.723 1.00 0.00 H new ATOM 0 HA3 GLY B 6 4.455 -0.822 -11.052 1.00 0.00 H new ATOM 1100 N LYS B 7 3.708 -2.751 -9.415 1.00 0.00 N ATOM 1101 CA LYS B 7 3.295 -4.018 -8.825 1.00 0.00 C ATOM 1102 C LYS B 7 3.627 -4.035 -7.335 1.00 0.00 C ATOM 1103 O LYS B 7 4.202 -4.998 -6.828 1.00 0.00 O ATOM 1104 CB LYS B 7 4.019 -5.172 -9.519 1.00 0.00 C ATOM 1105 CG LYS B 7 4.155 -4.860 -11.016 1.00 0.00 C ATOM 1106 CD LYS B 7 4.600 -6.121 -11.775 1.00 0.00 C ATOM 1107 CE LYS B 7 3.369 -6.875 -12.289 1.00 0.00 C ATOM 1108 NZ LYS B 7 2.549 -7.332 -11.132 1.00 0.00 N1+ ATOM 0 H LYS B 7 4.638 -2.435 -9.141 1.00 0.00 H new ATOM 0 HA LYS B 7 2.219 -4.132 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS B 7 5.004 -5.318 -9.075 1.00 0.00 H new ATOM 0 HB3 LYS B 7 3.466 -6.101 -9.378 1.00 0.00 H new ATOM 0 HG2 LYS B 7 3.203 -4.505 -11.410 1.00 0.00 H new ATOM 0 HG3 LYS B 7 4.880 -4.060 -11.165 1.00 0.00 H new ATOM 0 HD2 LYS B 7 5.245 -5.846 -12.610 1.00 0.00 H new ATOM 0 HD3 LYS B 7 5.185 -6.765 -11.118 1.00 0.00 H new ATOM 0 HE2 LYS B 7 2.776 -6.228 -12.936 1.00 0.00 H new ATOM 0 HE3 LYS B 7 3.678 -7.730 -12.890 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 1.912 -8.096 -11.438 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 3.175 -7.684 -10.380 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 1.986 -6.536 -10.770 1.00 0.00 H new ATOM 1122 N ARG B 8 3.260 -2.962 -6.639 1.00 0.00 N ATOM 1123 CA ARG B 8 3.525 -2.860 -5.210 1.00 0.00 C ATOM 1124 C ARG B 8 2.363 -2.173 -4.515 1.00 0.00 C ATOM 1125 O ARG B 8 1.918 -1.109 -4.941 1.00 0.00 O ATOM 1126 CB ARG B 8 4.809 -2.064 -4.970 1.00 0.00 C ATOM 1127 CG ARG B 8 5.992 -2.796 -5.606 1.00 0.00 C ATOM 1128 CD ARG B 8 7.293 -2.082 -5.234 1.00 0.00 C ATOM 1129 NE ARG B 8 7.704 -2.453 -3.885 1.00 0.00 N ATOM 1130 CZ ARG B 8 8.150 -3.675 -3.616 1.00 0.00 C ATOM 1131 NH1 ARG B 8 8.512 -3.983 -2.400 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 8.226 -4.567 -4.565 1.00 0.00 N ATOM 0 H ARG B 8 2.781 -2.156 -7.040 1.00 0.00 H new ATOM 0 HA ARG B 8 3.645 -3.864 -4.803 1.00 0.00 H new ATOM 0 HB2 ARG B 8 4.715 -1.065 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG B 8 4.977 -1.940 -3.900 1.00 0.00 H new ATOM 0 HG2 ARG B 8 6.021 -3.830 -5.262 1.00 0.00 H new ATOM 0 HG3 ARG B 8 5.877 -2.823 -6.690 1.00 0.00 H new ATOM 0 HD2 ARG B 8 8.076 -2.344 -5.945 1.00 0.00 H new ATOM 0 HD3 ARG B 8 7.154 -1.003 -5.296 1.00 0.00 H new ATOM 0 HE ARG B 8 7.648 -1.763 -3.136 1.00 0.00 H new ATOM 0 HH11 ARG B 8 8.452 -3.286 -1.658 1.00 0.00 H new ATOM 0 HH12 ARG B 8 8.855 -4.921 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG B 8 7.943 -4.326 -5.515 1.00 0.00 H new ATOM 0 HH22 ARG B 8 8.569 -5.505 -4.357 1.00 0.00 H new ATOM 1146 N ARG B 9 1.878 -2.789 -3.447 1.00 0.00 N ATOM 1147 CA ARG B 9 0.761 -2.238 -2.696 1.00 0.00 C ATOM 1148 C ARG B 9 1.238 -1.187 -1.703 1.00 0.00 C ATOM 1149 O ARG B 9 2.157 -1.424 -0.921 1.00 0.00 O ATOM 1150 CB ARG B 9 0.049 -3.358 -1.935 1.00 0.00 C ATOM 1151 CG ARG B 9 -1.212 -2.802 -1.241 1.00 0.00 C ATOM 1152 CD ARG B 9 -2.487 -3.166 -2.018 1.00 0.00 C ATOM 1153 NE ARG B 9 -3.605 -3.308 -1.087 1.00 0.00 N ATOM 1154 CZ ARG B 9 -3.952 -2.327 -0.253 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -4.921 -2.510 0.599 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -3.339 -1.176 -0.298 1.00 0.00 N ATOM 0 H ARG B 9 2.240 -3.670 -3.082 1.00 0.00 H new ATOM 0 HA ARG B 9 0.075 -1.769 -3.401 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.226 -4.158 -2.622 1.00 0.00 H new ATOM 0 HB3 ARG B 9 0.721 -3.791 -1.194 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.276 -3.199 -0.228 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.134 -1.718 -1.155 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.709 -2.393 -2.754 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.337 -4.096 -2.567 1.00 0.00 H new ATOM 0 HE ARG B 9 -4.134 -4.180 -1.075 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -5.413 -3.403 0.628 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -5.187 -1.760 1.237 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -2.590 -1.023 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -3.609 -0.429 0.342 1.00 0.00 H new ATOM 1170 N ILE B 10 0.589 -0.028 -1.731 1.00 0.00 N ATOM 1171 CA ILE B 10 0.930 1.061 -0.820 1.00 0.00 C ATOM 1172 C ILE B 10 -0.333 1.615 -0.185 1.00 0.00 C ATOM 1173 O ILE B 10 -1.099 2.327 -0.827 1.00 0.00 O ATOM 1174 CB ILE B 10 1.653 2.181 -1.572 1.00 0.00 C ATOM 1175 CG1 ILE B 10 2.440 1.581 -2.741 1.00 0.00 C ATOM 1176 CG2 ILE B 10 2.602 2.916 -0.613 1.00 0.00 C ATOM 1177 CD1 ILE B 10 3.608 2.502 -3.108 1.00 0.00 C ATOM 0 H ILE B 10 -0.175 0.182 -2.373 1.00 0.00 H new ATOM 0 HA ILE B 10 1.590 0.671 -0.045 1.00 0.00 H new ATOM 0 HB ILE B 10 0.925 2.893 -1.961 1.00 0.00 H new ATOM 0 HG12 ILE B 10 2.815 0.594 -2.470 1.00 0.00 H new ATOM 0 HG13 ILE B 10 1.785 1.448 -3.602 1.00 0.00 H new ATOM 0 HG21 ILE B 10 3.116 3.713 -1.150 1.00 0.00 H new ATOM 0 HG22 ILE B 10 2.029 3.344 0.210 1.00 0.00 H new ATOM 0 HG23 ILE B 10 3.335 2.213 -0.217 1.00 0.00 H new ATOM 0 HD11 ILE B 10 4.164 2.070 -3.940 1.00 0.00 H new ATOM 0 HD12 ILE B 10 3.223 3.480 -3.397 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.269 2.612 -2.248 1.00 0.00 H new ATOM 1189 N ARG B 11 -0.550 1.282 1.076 1.00 0.00 N ATOM 1190 CA ARG B 11 -1.739 1.750 1.772 1.00 0.00 C ATOM 1191 C ARG B 11 -1.431 3.008 2.569 1.00 0.00 C ATOM 1192 O ARG B 11 -0.570 3.000 3.449 1.00 0.00 O ATOM 1193 CB ARG B 11 -2.257 0.654 2.719 1.00 0.00 C ATOM 1194 CG ARG B 11 -1.407 0.621 4.002 1.00 0.00 C ATOM 1195 CD ARG B 11 -1.639 -0.692 4.758 1.00 0.00 C ATOM 1196 NE ARG B 11 -2.874 -0.609 5.525 1.00 0.00 N ATOM 1197 CZ ARG B 11 -4.049 -0.865 4.965 1.00 0.00 C ATOM 1198 NH1 ARG B 11 -5.141 -0.764 5.668 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 -4.109 -1.226 3.712 1.00 0.00 N ATOM 0 H ARG B 11 0.072 0.697 1.634 1.00 0.00 H new ATOM 0 HA ARG B 11 -2.504 1.982 1.031 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -3.301 0.842 2.969 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -2.218 -0.315 2.222 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -0.351 0.722 3.750 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -1.665 1.467 4.640 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -1.693 -1.523 4.054 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -0.800 -0.892 5.424 1.00 0.00 H new ATOM 0 HE ARG B 11 -2.835 -0.349 6.511 1.00 0.00 H new ATOM 0 HH11 ARG B 11 -5.092 -0.488 6.649 1.00 0.00 H new ATOM 0 HH12 ARG B 11 -6.045 -0.961 5.238 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -3.253 -1.311 3.164 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -5.012 -1.423 3.281 1.00 0.00 H new ATOM 1213 N ARG B 12 -2.134 4.096 2.258 1.00 0.00 N ATOM 1214 CA ARG B 12 -1.910 5.347 2.972 1.00 0.00 C ATOM 1215 C ARG B 12 -3.242 6.005 3.341 1.00 0.00 C ATOM 1216 O ARG B 12 -4.092 6.228 2.475 1.00 0.00 O ATOM 1217 CB ARG B 12 -1.072 6.299 2.119 1.00 0.00 C ATOM 1218 CG ARG B 12 0.415 6.008 2.346 1.00 0.00 C ATOM 1219 CD ARG B 12 1.238 6.663 1.241 1.00 0.00 C ATOM 1220 NE ARG B 12 2.627 6.220 1.319 1.00 0.00 N ATOM 1221 CZ ARG B 12 3.335 5.971 0.223 1.00 0.00 C ATOM 1222 NH1 ARG B 12 4.574 5.574 0.323 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 2.795 6.123 -0.956 1.00 0.00 N ATOM 0 H ARG B 12 -2.849 4.136 1.531 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.368 5.125 3.891 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -1.321 6.176 1.065 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.296 7.333 2.381 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.726 6.388 3.319 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.589 4.932 2.354 1.00 0.00 H new ATOM 0 HD2 ARG B 12 0.821 6.408 0.267 1.00 0.00 H new ATOM 0 HD3 ARG B 12 1.189 7.748 1.335 1.00 0.00 H new ATOM 0 HE ARG B 12 3.062 6.099 2.233 1.00 0.00 H new ATOM 0 HH11 ARG B 12 4.999 5.455 1.243 1.00 0.00 H new ATOM 0 HH12 ARG B 12 5.118 5.383 -0.519 1.00 0.00 H new ATOM 0 HH21 ARG B 12 1.827 6.434 -1.037 1.00 0.00 H new ATOM 0 HH22 ARG B 12 3.341 5.931 -1.796 1.00 0.00 H new