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+ 180:sc= 0.878 (180deg=0.878) USER MOD Single : B 4 THR OG1 : rot 48:sc= 0.132 USER MOD Single : B 7 LYS NZ :NH3+ 142:sc= -0.183 (180deg=-1.37!) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -6.270 8.090 3.320 1.00 0.00 N ATOM 992 CA ARG B 1 -6.075 7.206 2.164 1.00 0.00 C ATOM 993 C ARG B 1 -5.172 6.023 2.504 1.00 0.00 C ATOM 994 O ARG B 1 -4.197 6.155 3.249 1.00 0.00 O ATOM 995 CB ARG B 1 -5.493 8.000 0.966 1.00 0.00 C ATOM 996 CG ARG B 1 -3.950 7.961 0.957 1.00 0.00 C ATOM 997 CD ARG B 1 -3.451 6.750 0.166 1.00 0.00 C ATOM 998 NE ARG B 1 -2.280 6.181 0.813 1.00 0.00 N ATOM 999 CZ ARG B 1 -1.072 6.668 0.572 1.00 0.00 C ATOM 1000 NH1 ARG B 1 -0.029 6.140 1.147 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -0.935 7.678 -0.239 1.00 0.00 N ATOM 0 H1 ARG B 1 -6.888 8.882 3.051 1.00 0.00 H new ATOM 0 H2 ARG B 1 -6.710 7.555 4.096 1.00 0.00 H new ATOM 0 H3 ARG B 1 -5.350 8.460 3.633 1.00 0.00 H new ATOM 0 HA ARG B 1 -7.051 6.809 1.886 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -5.874 7.584 0.033 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -5.831 9.035 1.015 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -3.559 8.878 0.515 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -3.575 7.915 1.979 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -4.239 6.000 0.098 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -3.205 7.047 -0.853 1.00 0.00 H new ATOM 0 HE ARG B 1 -2.390 5.399 1.459 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -0.142 5.351 1.783 1.00 0.00 H new ATOM 0 HH12 ARG B 1 0.901 6.516 0.961 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -1.755 8.089 -0.684 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -0.007 8.058 -0.429 1.00 0.00 H new ATOM 1015 N VAL B 2 -5.498 4.862 1.942 1.00 0.00 N ATOM 1016 CA VAL B 2 -4.697 3.667 2.173 1.00 0.00 C ATOM 1017 C VAL B 2 -4.481 2.923 0.860 1.00 0.00 C ATOM 1018 O VAL B 2 -5.403 2.315 0.318 1.00 0.00 O ATOM 1019 CB VAL B 2 -5.377 2.750 3.200 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -6.893 2.833 3.043 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -4.923 1.303 2.982 1.00 0.00 C ATOM 0 H VAL B 2 -6.303 4.725 1.330 1.00 0.00 H new ATOM 0 HA VAL B 2 -3.729 3.969 2.572 1.00 0.00 H new ATOM 0 HB VAL B 2 -5.098 3.072 4.203 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -7.371 2.181 3.774 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -7.220 3.860 3.205 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -7.172 2.518 2.038 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -5.408 0.656 3.713 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -5.196 0.984 1.976 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -3.841 1.239 3.102 1.00 0.00 H new ATOM 1031 N ARG B 3 -3.255 2.977 0.356 1.00 0.00 N ATOM 1032 CA ARG B 3 -2.922 2.307 -0.894 1.00 0.00 C ATOM 1033 C ARG B 3 -2.203 0.991 -0.623 1.00 0.00 C ATOM 1034 O ARG B 3 -1.593 0.812 0.426 1.00 0.00 O ATOM 1035 CB ARG B 3 -2.046 3.223 -1.753 1.00 0.00 C ATOM 1036 CG ARG B 3 -2.929 4.153 -2.591 1.00 0.00 C ATOM 1037 CD ARG B 3 -3.255 3.489 -3.933 1.00 0.00 C ATOM 1038 NE ARG B 3 -4.411 4.129 -4.544 1.00 0.00 N ATOM 1039 CZ ARG B 3 -5.619 4.022 -4.005 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -6.639 4.605 -4.571 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 -5.786 3.333 -2.909 1.00 0.00 N ATOM 0 H ARG B 3 -2.478 3.475 0.791 1.00 0.00 H new ATOM 0 HA ARG B 3 -3.845 2.087 -1.431 1.00 0.00 H new ATOM 0 HB2 ARG B 3 -1.385 3.811 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG B 3 -1.410 2.625 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG B 3 -3.850 4.378 -2.053 1.00 0.00 H new ATOM 0 HG3 ARG B 3 -2.418 5.101 -2.759 1.00 0.00 H new ATOM 0 HD2 ARG B 3 -2.396 3.560 -4.600 1.00 0.00 H new ATOM 0 HD3 ARG B 3 -3.455 2.428 -3.783 1.00 0.00 H new ATOM 0 HE ARG B 3 -4.290 4.669 -5.401 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -6.508 5.143 -5.428 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -7.568 4.523 -4.157 1.00 0.00 H new ATOM 0 HH21 ARG B 3 -4.988 2.877 -2.467 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -6.714 3.251 -2.495 1.00 0.00 H new ATOM 1055 N THR B 4 -2.292 0.065 -1.575 1.00 0.00 N ATOM 1056 CA THR B 4 -1.656 -1.242 -1.426 1.00 0.00 C ATOM 1057 C THR B 4 -0.752 -1.545 -2.615 1.00 0.00 C ATOM 1058 O THR B 4 -1.231 -1.833 -3.713 1.00 0.00 O ATOM 1059 CB THR B 4 -2.725 -2.328 -1.319 1.00 0.00 C ATOM 1060 OG1 THR B 4 -3.752 -2.066 -2.254 1.00 0.00 O ATOM 1061 CG2 THR B 4 -3.318 -2.336 0.084 1.00 0.00 C ATOM 0 H THR B 4 -2.795 0.194 -2.453 1.00 0.00 H new ATOM 0 HA THR B 4 -1.051 -1.225 -0.519 1.00 0.00 H new ATOM 0 HB THR B 4 -2.272 -3.298 -1.525 1.00 0.00 H new ATOM 0 HG1 THR B 4 -3.356 -1.877 -3.130 1.00 0.00 H new ATOM 0 HG21 THR B 4 -4.079 -3.113 0.153 1.00 0.00 H new ATOM 0 HG22 THR B 4 -2.530 -2.535 0.811 1.00 0.00 H new ATOM 0 HG23 THR B 4 -3.769 -1.366 0.294 1.00 0.00 H new ATOM 1069 N ARG B 5 0.557 -1.483 -2.390 1.00 0.00 N ATOM 1070 CA ARG B 5 1.523 -1.760 -3.453 1.00 0.00 C ATOM 1071 C ARG B 5 2.368 -2.970 -3.097 1.00 0.00 C ATOM 1072 O ARG B 5 2.865 -3.077 -1.977 1.00 0.00 O ATOM 1073 CB ARG B 5 2.435 -0.551 -3.673 1.00 0.00 C ATOM 1074 CG ARG B 5 1.593 0.721 -3.687 1.00 0.00 C ATOM 1075 CD ARG B 5 0.563 0.648 -4.827 1.00 0.00 C ATOM 1076 NE ARG B 5 0.187 1.988 -5.260 1.00 0.00 N ATOM 1077 CZ ARG B 5 -0.543 2.174 -6.354 1.00 0.00 C ATOM 1078 NH1 ARG B 5 -0.857 3.381 -6.730 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 -0.946 1.148 -7.054 1.00 0.00 N ATOM 0 H ARG B 5 0.973 -1.246 -1.489 1.00 0.00 H new ATOM 0 HA ARG B 5 0.971 -1.965 -4.370 1.00 0.00 H new ATOM 0 HB2 ARG B 5 3.183 -0.497 -2.882 1.00 0.00 H new ATOM 0 HB3 ARG B 5 2.974 -0.654 -4.615 1.00 0.00 H new ATOM 0 HG2 ARG B 5 1.084 0.842 -2.731 1.00 0.00 H new ATOM 0 HG3 ARG B 5 2.235 1.592 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG B 5 0.979 0.091 -5.667 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -0.321 0.106 -4.492 1.00 0.00 H new ATOM 0 HE ARG B 5 0.489 2.795 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -0.542 4.183 -6.184 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -1.418 3.524 -7.570 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -0.700 0.202 -6.761 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -1.507 1.292 -7.894 1.00 0.00 H new ATOM 1093 N GLY B 6 2.525 -3.876 -4.061 1.00 0.00 N ATOM 1094 CA GLY B 6 3.330 -5.089 -3.829 1.00 0.00 C ATOM 1095 C GLY B 6 3.242 -5.509 -2.358 1.00 0.00 C ATOM 1096 O GLY B 6 4.139 -5.194 -1.580 1.00 0.00 O ATOM 0 H GLY B 6 2.118 -3.803 -4.993 1.00 0.00 H new ATOM 0 HA2 GLY B 6 2.975 -5.898 -4.468 1.00 0.00 H new ATOM 0 HA3 GLY B 6 4.369 -4.902 -4.100 1.00 0.00 H new ATOM 1100 N LYS B 7 2.160 -6.203 -1.973 1.00 0.00 N ATOM 1101 CA LYS B 7 1.994 -6.634 -0.588 1.00 0.00 C ATOM 1102 C LYS B 7 2.558 -5.596 0.373 1.00 0.00 C ATOM 1103 O LYS B 7 3.172 -5.933 1.385 1.00 0.00 O ATOM 1104 CB LYS B 7 2.694 -7.990 -0.375 1.00 0.00 C ATOM 1105 CG LYS B 7 3.913 -8.103 -1.315 1.00 0.00 C ATOM 1106 CD LYS B 7 4.616 -9.468 -1.131 1.00 0.00 C ATOM 1107 CE LYS B 7 4.540 -10.267 -2.435 1.00 0.00 C ATOM 1108 NZ LYS B 7 5.091 -9.442 -3.548 1.00 0.00 N1+ ATOM 0 H LYS B 7 1.399 -6.472 -2.597 1.00 0.00 H new ATOM 0 HA LYS B 7 0.929 -6.744 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS B 7 3.013 -8.086 0.663 1.00 0.00 H new ATOM 0 HB3 LYS B 7 1.996 -8.804 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS B 7 3.592 -7.989 -2.351 1.00 0.00 H new ATOM 0 HG3 LYS B 7 4.615 -7.295 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS B 7 5.657 -9.316 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS B 7 4.143 -10.026 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS B 7 5.104 -11.195 -2.340 1.00 0.00 H new ATOM 0 HE3 LYS B 7 3.507 -10.542 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 5.629 -10.050 -4.197 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 4.310 -8.990 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 5.719 -8.710 -3.159 1.00 0.00 H new ATOM 1122 N ARG B 8 2.332 -4.327 0.058 1.00 0.00 N ATOM 1123 CA ARG B 8 2.809 -3.247 0.907 1.00 0.00 C ATOM 1124 C ARG B 8 1.702 -2.227 1.115 1.00 0.00 C ATOM 1125 O ARG B 8 1.344 -1.485 0.199 1.00 0.00 O ATOM 1126 CB ARG B 8 4.027 -2.573 0.266 1.00 0.00 C ATOM 1127 CG ARG B 8 4.965 -2.055 1.359 1.00 0.00 C ATOM 1128 CD ARG B 8 6.158 -1.335 0.720 1.00 0.00 C ATOM 1129 NE ARG B 8 6.511 -0.160 1.504 1.00 0.00 N ATOM 1130 CZ ARG B 8 7.076 0.899 0.937 1.00 0.00 C ATOM 1131 NH1 ARG B 8 7.379 1.942 1.659 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 7.327 0.896 -0.343 1.00 0.00 N ATOM 0 H ARG B 8 1.825 -4.023 -0.773 1.00 0.00 H new ATOM 0 HA ARG B 8 3.101 -3.658 1.873 1.00 0.00 H new ATOM 0 HB2 ARG B 8 4.553 -3.283 -0.372 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.705 -1.749 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG B 8 4.428 -1.374 2.019 1.00 0.00 H new ATOM 0 HG3 ARG B 8 5.315 -2.884 1.974 1.00 0.00 H new ATOM 0 HD2 ARG B 8 7.011 -2.011 0.659 1.00 0.00 H new ATOM 0 HD3 ARG B 8 5.911 -1.041 -0.300 1.00 0.00 H new ATOM 0 HE ARG B 8 6.321 -0.150 2.506 1.00 0.00 H new ATOM 0 HH11 ARG B 8 7.182 1.944 2.660 1.00 0.00 H new ATOM 0 HH12 ARG B 8 7.813 2.755 1.223 1.00 0.00 H new ATOM 0 HH21 ARG B 8 7.089 0.080 -0.907 1.00 0.00 H new ATOM 0 HH22 ARG B 8 7.761 1.709 -0.779 1.00 0.00 H new ATOM 1146 N ARG B 9 1.156 -2.208 2.327 1.00 0.00 N ATOM 1147 CA ARG B 9 0.076 -1.286 2.654 1.00 0.00 C ATOM 1148 C ARG B 9 0.620 0.104 2.962 1.00 0.00 C ATOM 1149 O ARG B 9 1.342 0.303 3.939 1.00 0.00 O ATOM 1150 CB ARG B 9 -0.718 -1.807 3.855 1.00 0.00 C ATOM 1151 CG ARG B 9 -1.621 -0.692 4.396 1.00 0.00 C ATOM 1152 CD ARG B 9 -2.894 -1.296 4.989 1.00 0.00 C ATOM 1153 NE ARG B 9 -2.552 -2.329 5.961 1.00 0.00 N ATOM 1154 CZ ARG B 9 -1.956 -2.024 7.109 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -1.658 -2.967 7.962 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -1.666 -0.782 7.384 1.00 0.00 N ATOM 0 H ARG B 9 1.442 -2.817 3.094 1.00 0.00 H new ATOM 0 HA ARG B 9 -0.582 -1.217 1.788 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.320 -2.666 3.561 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.036 -2.148 4.635 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.091 -0.120 5.157 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.876 0.002 3.595 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.487 -0.517 5.468 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -3.508 -1.721 4.195 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.774 -3.303 5.756 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.883 -3.939 7.747 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -1.201 -2.732 8.843 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -1.897 -0.045 6.718 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -1.209 -0.548 8.265 1.00 0.00 H new ATOM 1170 N ILE B 10 0.252 1.062 2.120 1.00 0.00 N ATOM 1171 CA ILE B 10 0.685 2.441 2.297 1.00 0.00 C ATOM 1172 C ILE B 10 -0.446 3.263 2.898 1.00 0.00 C ATOM 1173 O ILE B 10 -1.354 3.702 2.191 1.00 0.00 O ATOM 1174 CB ILE B 10 1.108 3.052 0.954 1.00 0.00 C ATOM 1175 CG1 ILE B 10 1.769 1.981 0.074 1.00 0.00 C ATOM 1176 CG2 ILE B 10 2.112 4.189 1.198 1.00 0.00 C ATOM 1177 CD1 ILE B 10 2.903 1.292 0.849 1.00 0.00 C ATOM 0 H ILE B 10 -0.346 0.908 1.308 1.00 0.00 H new ATOM 0 HA ILE B 10 1.542 2.451 2.971 1.00 0.00 H new ATOM 0 HB ILE B 10 0.223 3.441 0.450 1.00 0.00 H new ATOM 0 HG12 ILE B 10 1.028 1.244 -0.235 1.00 0.00 H new ATOM 0 HG13 ILE B 10 2.163 2.437 -0.834 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.411 4.621 0.243 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.648 4.958 1.815 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.991 3.795 1.709 1.00 0.00 H new ATOM 0 HD11 ILE B 10 3.367 0.534 0.218 1.00 0.00 H new ATOM 0 HD12 ILE B 10 3.650 2.032 1.135 1.00 0.00 H new ATOM 0 HD13 ILE B 10 2.498 0.821 1.744 1.00 0.00 H new ATOM 1189 N ARG B 11 -0.385 3.461 4.206 1.00 0.00 N ATOM 1190 CA ARG B 11 -1.414 4.223 4.900 1.00 0.00 C ATOM 1191 C ARG B 11 -0.994 5.676 5.045 1.00 0.00 C ATOM 1192 O ARG B 11 0.000 5.987 5.700 1.00 0.00 O ATOM 1193 CB ARG B 11 -1.671 3.621 6.289 1.00 0.00 C ATOM 1194 CG ARG B 11 -0.545 4.022 7.249 1.00 0.00 C ATOM 1195 CD ARG B 11 -0.490 3.041 8.419 1.00 0.00 C ATOM 1196 NE ARG B 11 0.129 3.678 9.574 1.00 0.00 N ATOM 1197 CZ ARG B 11 -0.191 3.317 10.812 1.00 0.00 C ATOM 1198 NH1 ARG B 11 0.375 3.904 11.831 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 -1.071 2.373 11.007 1.00 0.00 N ATOM 0 H ARG B 11 0.361 3.108 4.806 1.00 0.00 H new ATOM 0 HA ARG B 11 -2.330 4.177 4.312 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -2.630 3.969 6.674 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -1.731 2.535 6.219 1.00 0.00 H new ATOM 0 HG2 ARG B 11 0.409 4.028 6.723 1.00 0.00 H new ATOM 0 HG3 ARG B 11 -0.712 5.034 7.618 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -1.496 2.708 8.673 1.00 0.00 H new ATOM 0 HD3 ARG B 11 0.077 2.154 8.135 1.00 0.00 H new ATOM 0 HE ARG B 11 0.820 4.414 9.430 1.00 0.00 H new ATOM 0 HH11 ARG B 11 1.064 4.641 11.677 1.00 0.00 H new ATOM 0 HH12 ARG B 11 0.129 3.626 12.781 1.00 0.00 H new ATOM 0 HH21 ARG B 11 -1.512 1.914 10.210 1.00 0.00 H new ATOM 0 HH22 ARG B 11 -1.318 2.094 11.957 1.00 0.00 H new ATOM 1213 N ARG B 12 -1.761 6.570 4.432 1.00 0.00 N ATOM 1214 CA ARG B 12 -1.455 7.991 4.515 1.00 0.00 C ATOM 1215 C ARG B 12 -2.730 8.788 4.830 1.00 0.00 C ATOM 1216 O ARG B 12 -3.573 9.006 3.955 1.00 0.00 O ATOM 1217 CB ARG B 12 -0.826 8.480 3.201 1.00 0.00 C ATOM 1218 CG ARG B 12 -0.122 9.822 3.432 1.00 0.00 C ATOM 1219 CD ARG B 12 -1.159 10.932 3.623 1.00 0.00 C ATOM 1220 NE ARG B 12 -0.584 12.221 3.265 1.00 0.00 N ATOM 1221 CZ ARG B 12 -1.095 13.352 3.736 1.00 0.00 C ATOM 1222 NH1 ARG B 12 -0.564 14.495 3.402 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 -2.127 13.320 4.535 1.00 0.00 N ATOM 0 H ARG B 12 -2.587 6.340 3.880 1.00 0.00 H new ATOM 0 HA ARG B 12 -0.737 8.149 5.320 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.113 7.743 2.832 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.596 8.589 2.437 1.00 0.00 H new ATOM 0 HG2 ARG B 12 0.520 9.758 4.310 1.00 0.00 H new ATOM 0 HG3 ARG B 12 0.521 10.056 2.583 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -2.035 10.732 3.006 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.496 10.951 4.659 1.00 0.00 H new ATOM 0 HE ARG B 12 0.224 12.255 2.643 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.243 14.520 2.779 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -0.956 15.365 3.763 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -2.541 12.426 4.798 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -2.519 14.189 4.897 1.00 0.00 H new