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+ 179:sc= 0.958 (180deg=0.958) USER MOD Single : B 4 THR OG1 : rot 67:sc= 0.819 USER MOD Single : B 7 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.0109) USER MOD ----------------------------------------------------------------- ATOM 991 N ARG B 1 -5.382 5.923 0.565 1.00 0.00 N ATOM 992 CA ARG B 1 -4.779 5.272 -0.598 1.00 0.00 C ATOM 993 C ARG B 1 -3.966 4.047 -0.181 1.00 0.00 C ATOM 994 O ARG B 1 -3.272 4.051 0.849 1.00 0.00 O ATOM 995 CB ARG B 1 -3.887 6.278 -1.366 1.00 0.00 C ATOM 996 CG ARG B 1 -2.401 6.010 -1.077 1.00 0.00 C ATOM 997 CD ARG B 1 -1.523 7.140 -1.631 1.00 0.00 C ATOM 998 NE ARG B 1 -2.185 8.428 -1.472 1.00 0.00 N ATOM 999 CZ ARG B 1 -2.782 9.036 -2.494 1.00 0.00 C ATOM 1000 NH1 ARG B 1 -3.374 10.182 -2.305 1.00 0.00 N1+ ATOM 1001 NH2 ARG B 1 -2.786 8.492 -3.680 1.00 0.00 N ATOM 0 H1 ARG B 1 -5.914 6.761 0.256 1.00 0.00 H new ATOM 0 H2 ARG B 1 -6.027 5.259 1.039 1.00 0.00 H new ATOM 0 H3 ARG B 1 -4.634 6.212 1.227 1.00 0.00 H new ATOM 0 HA ARG B 1 -5.580 4.935 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG B 1 -4.076 6.197 -2.436 1.00 0.00 H new ATOM 0 HB3 ARG B 1 -4.142 7.296 -1.074 1.00 0.00 H new ATOM 0 HG2 ARG B 1 -2.246 5.918 -0.002 1.00 0.00 H new ATOM 0 HG3 ARG B 1 -2.105 5.061 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG B 1 -0.565 7.151 -1.112 1.00 0.00 H new ATOM 0 HD3 ARG B 1 -1.312 6.961 -2.685 1.00 0.00 H new ATOM 0 HE ARG B 1 -2.191 8.875 -0.555 1.00 0.00 H new ATOM 0 HH11 ARG B 1 -3.378 10.607 -1.378 1.00 0.00 H new ATOM 0 HH12 ARG B 1 -3.833 10.653 -3.084 1.00 0.00 H new ATOM 0 HH21 ARG B 1 -2.329 7.593 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG B 1 -3.246 8.966 -4.457 1.00 0.00 H new ATOM 1015 N VAL B 2 -4.022 3.017 -1.023 1.00 0.00 N ATOM 1016 CA VAL B 2 -3.265 1.796 -0.784 1.00 0.00 C ATOM 1017 C VAL B 2 -2.296 1.564 -1.939 1.00 0.00 C ATOM 1018 O VAL B 2 -2.680 1.062 -2.996 1.00 0.00 O ATOM 1019 CB VAL B 2 -4.208 0.599 -0.643 1.00 0.00 C ATOM 1020 CG1 VAL B 2 -3.561 -0.449 0.263 1.00 0.00 C ATOM 1021 CG2 VAL B 2 -5.528 1.060 -0.020 1.00 0.00 C ATOM 0 H VAL B 2 -4.583 3.006 -1.875 1.00 0.00 H new ATOM 0 HA VAL B 2 -2.704 1.903 0.145 1.00 0.00 H new ATOM 0 HB VAL B 2 -4.400 0.168 -1.626 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -4.230 -1.304 0.366 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -2.618 -0.777 -0.175 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -3.373 -0.015 1.245 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -6.200 0.208 0.081 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -5.336 1.489 0.964 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -5.989 1.812 -0.660 1.00 0.00 H new ATOM 1031 N ARG B 3 -1.039 1.946 -1.730 1.00 0.00 N ATOM 1032 CA ARG B 3 -0.023 1.793 -2.764 1.00 0.00 C ATOM 1033 C ARG B 3 0.565 0.389 -2.738 1.00 0.00 C ATOM 1034 O ARG B 3 0.543 -0.284 -1.715 1.00 0.00 O ATOM 1035 CB ARG B 3 1.091 2.846 -2.570 1.00 0.00 C ATOM 1036 CG ARG B 3 1.051 3.875 -3.707 1.00 0.00 C ATOM 1037 CD ARG B 3 1.298 3.176 -5.055 1.00 0.00 C ATOM 1038 NE ARG B 3 0.058 3.140 -5.829 1.00 0.00 N ATOM 1039 CZ ARG B 3 -0.392 2.016 -6.396 1.00 0.00 C ATOM 1040 NH1 ARG B 3 -1.514 2.032 -7.062 1.00 0.00 N1+ ATOM 1041 NH2 ARG B 3 0.282 0.900 -6.300 1.00 0.00 N ATOM 0 H ARG B 3 -0.703 2.360 -0.861 1.00 0.00 H new ATOM 0 HA ARG B 3 -0.491 1.948 -3.736 1.00 0.00 H new ATOM 0 HB2 ARG B 3 0.964 3.348 -1.611 1.00 0.00 H new ATOM 0 HB3 ARG B 3 2.064 2.356 -2.547 1.00 0.00 H new ATOM 0 HG2 ARG B 3 0.084 4.378 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG B 3 1.807 4.642 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG B 3 2.071 3.705 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG B 3 1.663 2.163 -4.888 1.00 0.00 H new ATOM 0 HE ARG B 3 -0.480 3.999 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG B 3 -2.044 2.899 -7.148 1.00 0.00 H new ATOM 0 HH12 ARG B 3 -1.861 1.177 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG B 3 1.164 0.879 -5.787 1.00 0.00 H new ATOM 0 HH22 ARG B 3 -0.074 0.050 -6.738 1.00 0.00 H new ATOM 1055 N THR B 4 1.083 -0.048 -3.879 1.00 0.00 N ATOM 1056 CA THR B 4 1.674 -1.376 -3.989 1.00 0.00 C ATOM 1057 C THR B 4 3.147 -1.274 -4.358 1.00 0.00 C ATOM 1058 O THR B 4 3.497 -1.171 -5.534 1.00 0.00 O ATOM 1059 CB THR B 4 0.935 -2.188 -5.051 1.00 0.00 C ATOM 1060 OG1 THR B 4 1.395 -1.801 -6.336 1.00 0.00 O ATOM 1061 CG2 THR B 4 -0.571 -1.936 -4.947 1.00 0.00 C ATOM 0 H THR B 4 1.106 0.497 -4.741 1.00 0.00 H new ATOM 0 HA THR B 4 1.586 -1.876 -3.024 1.00 0.00 H new ATOM 0 HB THR B 4 1.128 -3.249 -4.895 1.00 0.00 H new ATOM 0 HG1 THR B 4 2.332 -2.066 -6.442 1.00 0.00 H new ATOM 0 HG21 THR B 4 -1.091 -2.519 -5.708 1.00 0.00 H new ATOM 0 HG22 THR B 4 -0.922 -2.234 -3.959 1.00 0.00 H new ATOM 0 HG23 THR B 4 -0.774 -0.876 -5.100 1.00 0.00 H new ATOM 1069 N ARG B 5 4.009 -1.297 -3.348 1.00 0.00 N ATOM 1070 CA ARG B 5 5.447 -1.197 -3.587 1.00 0.00 C ATOM 1071 C ARG B 5 6.073 -2.584 -3.682 1.00 0.00 C ATOM 1072 O ARG B 5 5.900 -3.409 -2.784 1.00 0.00 O ATOM 1073 CB ARG B 5 6.115 -0.404 -2.452 1.00 0.00 C ATOM 1074 CG ARG B 5 6.111 1.090 -2.793 1.00 0.00 C ATOM 1075 CD ARG B 5 7.361 1.434 -3.612 1.00 0.00 C ATOM 1076 NE ARG B 5 7.329 2.836 -4.012 1.00 0.00 N ATOM 1077 CZ ARG B 5 6.713 3.218 -5.125 1.00 0.00 C ATOM 1078 NH1 ARG B 5 6.697 4.479 -5.461 1.00 0.00 N1+ ATOM 1079 NH2 ARG B 5 6.123 2.334 -5.883 1.00 0.00 N ATOM 0 H ARG B 5 3.744 -1.383 -2.367 1.00 0.00 H new ATOM 0 HA ARG B 5 5.604 -0.677 -4.532 1.00 0.00 H new ATOM 0 HB2 ARG B 5 5.584 -0.574 -1.515 1.00 0.00 H new ATOM 0 HB3 ARG B 5 7.138 -0.751 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG B 5 5.213 1.342 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG B 5 6.089 1.682 -1.878 1.00 0.00 H new ATOM 0 HD2 ARG B 5 8.257 1.236 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG B 5 7.413 0.797 -4.495 1.00 0.00 H new ATOM 0 HE ARG B 5 7.787 3.535 -3.427 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.157 5.170 -4.869 1.00 0.00 H new ATOM 0 HH12 ARG B 5 6.224 4.773 -6.316 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.135 1.348 -5.621 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.650 2.629 -6.737 1.00 0.00 H new ATOM 1093 N GLY B 6 6.803 -2.829 -4.771 1.00 0.00 N ATOM 1094 CA GLY B 6 7.459 -4.139 -4.961 1.00 0.00 C ATOM 1095 C GLY B 6 6.618 -5.247 -4.332 1.00 0.00 C ATOM 1096 O GLY B 6 7.087 -5.956 -3.442 1.00 0.00 O ATOM 0 H GLY B 6 6.958 -2.159 -5.524 1.00 0.00 H new ATOM 0 HA2 GLY B 6 7.595 -4.335 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY B 6 8.451 -4.126 -4.510 1.00 0.00 H new ATOM 1100 N LYS B 7 5.367 -5.380 -4.780 1.00 0.00 N ATOM 1101 CA LYS B 7 4.475 -6.398 -4.228 1.00 0.00 C ATOM 1102 C LYS B 7 4.329 -6.221 -2.718 1.00 0.00 C ATOM 1103 O LYS B 7 4.347 -7.196 -1.966 1.00 0.00 O ATOM 1104 CB LYS B 7 5.034 -7.795 -4.511 1.00 0.00 C ATOM 1105 CG LYS B 7 5.007 -8.069 -6.025 1.00 0.00 C ATOM 1106 CD LYS B 7 5.940 -9.246 -6.373 1.00 0.00 C ATOM 1107 CE LYS B 7 5.331 -10.065 -7.520 1.00 0.00 C ATOM 1108 NZ LYS B 7 4.263 -10.951 -6.978 1.00 0.00 N1+ ATOM 0 H LYS B 7 4.955 -4.803 -5.513 1.00 0.00 H new ATOM 0 HA LYS B 7 3.499 -6.287 -4.701 1.00 0.00 H new ATOM 0 HB2 LYS B 7 6.055 -7.871 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS B 7 4.444 -8.546 -3.985 1.00 0.00 H new ATOM 0 HG2 LYS B 7 3.989 -8.297 -6.342 1.00 0.00 H new ATOM 0 HG3 LYS B 7 5.318 -7.177 -6.568 1.00 0.00 H new ATOM 0 HD2 LYS B 7 6.922 -8.872 -6.662 1.00 0.00 H new ATOM 0 HD3 LYS B 7 6.085 -9.879 -5.498 1.00 0.00 H new ATOM 0 HE2 LYS B 7 4.918 -9.400 -8.278 1.00 0.00 H new ATOM 0 HE3 LYS B 7 6.103 -10.662 -8.006 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 3.621 -11.231 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 4.695 -11.800 -6.561 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 3.726 -10.441 -6.248 1.00 0.00 H new ATOM 1122 N ARG B 8 4.176 -4.977 -2.282 1.00 0.00 N ATOM 1123 CA ARG B 8 4.018 -4.683 -0.866 1.00 0.00 C ATOM 1124 C ARG B 8 2.865 -3.713 -0.680 1.00 0.00 C ATOM 1125 O ARG B 8 2.778 -2.705 -1.381 1.00 0.00 O ATOM 1126 CB ARG B 8 5.303 -4.068 -0.313 1.00 0.00 C ATOM 1127 CG ARG B 8 5.375 -4.306 1.197 1.00 0.00 C ATOM 1128 CD ARG B 8 6.592 -3.585 1.783 1.00 0.00 C ATOM 1129 NE ARG B 8 7.169 -4.378 2.861 1.00 0.00 N ATOM 1130 CZ ARG B 8 8.420 -4.182 3.260 1.00 0.00 C ATOM 1131 NH1 ARG B 8 8.918 -4.906 4.224 1.00 0.00 N1+ ATOM 1132 NH2 ARG B 8 9.149 -3.265 2.688 1.00 0.00 N ATOM 0 H ARG B 8 4.158 -4.157 -2.889 1.00 0.00 H new ATOM 0 HA ARG B 8 3.809 -5.607 -0.328 1.00 0.00 H new ATOM 0 HB2 ARG B 8 6.170 -4.510 -0.803 1.00 0.00 H new ATOM 0 HB3 ARG B 8 5.327 -2.999 -0.525 1.00 0.00 H new ATOM 0 HG2 ARG B 8 4.464 -3.945 1.674 1.00 0.00 H new ATOM 0 HG3 ARG B 8 5.441 -5.374 1.402 1.00 0.00 H new ATOM 0 HD2 ARG B 8 7.336 -3.418 1.004 1.00 0.00 H new ATOM 0 HD3 ARG B 8 6.298 -2.605 2.158 1.00 0.00 H new ATOM 0 HE ARG B 8 6.603 -5.094 3.316 1.00 0.00 H new ATOM 0 HH11 ARG B 8 8.346 -5.623 4.671 1.00 0.00 H new ATOM 0 HH12 ARG B 8 9.879 -4.756 4.531 1.00 0.00 H new ATOM 0 HH21 ARG B 8 8.758 -2.699 1.935 1.00 0.00 H new ATOM 0 HH22 ARG B 8 10.110 -3.113 2.994 1.00 0.00 H new ATOM 1146 N ARG B 9 1.980 -4.033 0.258 1.00 0.00 N ATOM 1147 CA ARG B 9 0.812 -3.197 0.515 1.00 0.00 C ATOM 1148 C ARG B 9 1.198 -1.962 1.319 1.00 0.00 C ATOM 1149 O ARG B 9 1.561 -2.052 2.491 1.00 0.00 O ATOM 1150 CB ARG B 9 -0.246 -4.006 1.288 1.00 0.00 C ATOM 1151 CG ARG B 9 -1.654 -3.618 0.819 1.00 0.00 C ATOM 1152 CD ARG B 9 -2.021 -4.436 -0.420 1.00 0.00 C ATOM 1153 NE ARG B 9 -1.898 -5.862 -0.138 1.00 0.00 N ATOM 1154 CZ ARG B 9 -2.718 -6.467 0.717 1.00 0.00 C ATOM 1155 NH1 ARG B 9 -2.587 -7.744 0.953 1.00 0.00 N1+ ATOM 1156 NH2 ARG B 9 -3.651 -5.785 1.321 1.00 0.00 N ATOM 0 H ARG B 9 2.048 -4.861 0.850 1.00 0.00 H new ATOM 0 HA ARG B 9 0.401 -2.875 -0.442 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -0.084 -5.073 1.133 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.147 -3.821 2.358 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -2.377 -3.799 1.615 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -1.692 -2.553 0.590 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -3.041 -4.206 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.369 -4.165 -1.250 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.171 -6.404 -0.604 1.00 0.00 H new ATOM 0 HH11 ARG B 9 -1.856 -8.277 0.482 1.00 0.00 H new ATOM 0 HH12 ARG B 9 -3.215 -8.209 1.609 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.753 -4.787 1.138 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -4.279 -6.250 1.976 1.00 0.00 H new ATOM 1170 N ILE B 10 1.100 -0.809 0.669 1.00 0.00 N ATOM 1171 CA ILE B 10 1.419 0.461 1.307 1.00 0.00 C ATOM 1172 C ILE B 10 0.135 1.154 1.722 1.00 0.00 C ATOM 1173 O ILE B 10 -0.638 1.606 0.881 1.00 0.00 O ATOM 1174 CB ILE B 10 2.202 1.358 0.342 1.00 0.00 C ATOM 1175 CG1 ILE B 10 3.642 0.831 0.213 1.00 0.00 C ATOM 1176 CG2 ILE B 10 2.215 2.805 0.862 1.00 0.00 C ATOM 1177 CD1 ILE B 10 4.530 1.427 1.318 1.00 0.00 C ATOM 0 H ILE B 10 0.801 -0.728 -0.303 1.00 0.00 H new ATOM 0 HA ILE B 10 2.034 0.272 2.187 1.00 0.00 H new ATOM 0 HB ILE B 10 1.722 1.343 -0.637 1.00 0.00 H new ATOM 0 HG12 ILE B 10 3.646 -0.257 0.281 1.00 0.00 H new ATOM 0 HG13 ILE B 10 4.045 1.090 -0.766 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.774 3.435 0.170 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.192 3.172 0.942 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.689 2.835 1.843 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.546 1.045 1.214 1.00 0.00 H new ATOM 0 HD12 ILE B 10 4.540 2.513 1.230 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.135 1.145 2.294 1.00 0.00 H new ATOM 1189 N ARG B 11 -0.082 1.222 3.024 1.00 0.00 N ATOM 1190 CA ARG B 11 -1.284 1.845 3.563 1.00 0.00 C ATOM 1191 C ARG B 11 -1.015 3.297 3.911 1.00 0.00 C ATOM 1192 O ARG B 11 -0.500 3.603 4.986 1.00 0.00 O ATOM 1193 CB ARG B 11 -1.755 1.098 4.824 1.00 0.00 C ATOM 1194 CG ARG B 11 -0.558 0.780 5.734 1.00 0.00 C ATOM 1195 CD ARG B 11 -1.017 0.701 7.191 1.00 0.00 C ATOM 1196 NE ARG B 11 0.080 0.234 8.031 1.00 0.00 N ATOM 1197 CZ ARG B 11 1.112 1.022 8.317 1.00 0.00 C ATOM 1198 NH1 ARG B 11 2.083 0.580 9.069 1.00 0.00 N1+ ATOM 1199 NH2 ARG B 11 1.159 2.236 7.841 1.00 0.00 N ATOM 0 H ARG B 11 0.557 0.854 3.729 1.00 0.00 H new ATOM 0 HA ARG B 11 -2.064 1.795 2.803 1.00 0.00 H new ATOM 0 HB2 ARG B 11 -2.481 1.705 5.365 1.00 0.00 H new ATOM 0 HB3 ARG B 11 -2.260 0.175 4.541 1.00 0.00 H new ATOM 0 HG2 ARG B 11 -0.104 -0.165 5.435 1.00 0.00 H new ATOM 0 HG3 ARG B 11 0.206 1.549 5.626 1.00 0.00 H new ATOM 0 HD2 ARG B 11 -1.354 1.681 7.529 1.00 0.00 H new ATOM 0 HD3 ARG B 11 -1.867 0.024 7.278 1.00 0.00 H new ATOM 0 HE ARG B 11 0.055 -0.714 8.406 1.00 0.00 H new ATOM 0 HH11 ARG B 11 2.050 -0.370 9.438 1.00 0.00 H new ATOM 0 HH12 ARG B 11 2.874 1.185 9.288 1.00 0.00 H new ATOM 0 HH21 ARG B 11 0.404 2.581 7.249 1.00 0.00 H new ATOM 0 HH22 ARG B 11 1.951 2.840 8.061 1.00 0.00 H new ATOM 1213 N ARG B 12 -1.367 4.200 2.993 1.00 0.00 N ATOM 1214 CA ARG B 12 -1.153 5.623 3.232 1.00 0.00 C ATOM 1215 C ARG B 12 -2.486 6.375 3.170 1.00 0.00 C ATOM 1216 O ARG B 12 -3.033 6.602 2.086 1.00 0.00 O ATOM 1217 CB ARG B 12 -0.172 6.185 2.200 1.00 0.00 C ATOM 1218 CG ARG B 12 1.244 5.729 2.554 1.00 0.00 C ATOM 1219 CD ARG B 12 2.248 6.374 1.597 1.00 0.00 C ATOM 1220 NE ARG B 12 2.262 5.658 0.325 1.00 0.00 N ATOM 1221 CZ ARG B 12 3.330 5.684 -0.467 1.00 0.00 C ATOM 1222 NH1 ARG B 12 3.316 5.036 -1.601 1.00 0.00 N1+ ATOM 1223 NH2 ARG B 12 4.392 6.349 -0.110 1.00 0.00 N ATOM 0 H ARG B 12 -1.793 3.974 2.094 1.00 0.00 H new ATOM 0 HA ARG B 12 -0.727 5.756 4.227 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.439 5.840 1.201 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.224 7.274 2.186 1.00 0.00 H new ATOM 0 HG2 ARG B 12 1.479 6.004 3.582 1.00 0.00 H new ATOM 0 HG3 ARG B 12 1.313 4.643 2.491 1.00 0.00 H new ATOM 0 HD2 ARG B 12 1.985 7.419 1.432 1.00 0.00 H new ATOM 0 HD3 ARG B 12 3.244 6.362 2.040 1.00 0.00 H new ATOM 0 HE ARG B 12 1.438 5.129 0.039 1.00 0.00 H new ATOM 0 HH11 ARG B 12 2.487 4.511 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG B 12 4.134 5.055 -2.209 1.00 0.00 H new ATOM 0 HH21 ARG B 12 4.405 6.851 0.778 1.00 0.00 H new ATOM 0 HH22 ARG B 12 5.210 6.368 -0.719 1.00 0.00 H new