USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 126 hydrogens (7 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.607 (180deg=-0.607) USER MOD Single : A 2 SER OG : rot 180:sc= -0.239 USER MOD Single : A 3 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0885) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.834! C(o=-2.2!,f=-0.83!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.439 1.616 3.607 1.00 0.00 N ATOM 2 CA GLY A 1 7.592 0.457 4.475 1.00 0.00 C ATOM 3 C GLY A 1 6.421 -0.505 4.303 1.00 0.00 C ATOM 4 O GLY A 1 6.139 -1.319 5.182 1.00 0.00 O ATOM 0 H2 GLY A 1 8.246 2.258 3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.526 -0.055 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.654 0.780 5.514 1.00 0.00 H new ATOM 8 N SER A 2 5.740 -0.402 3.165 1.00 0.00 N ATOM 9 CA SER A 2 4.599 -1.265 2.890 1.00 0.00 C ATOM 10 C SER A 2 4.468 -1.533 1.392 1.00 0.00 C ATOM 11 O SER A 2 5.195 -0.957 0.579 1.00 0.00 O ATOM 12 CB SER A 2 3.317 -0.609 3.406 1.00 0.00 C ATOM 13 OG SER A 2 3.569 -0.020 4.675 1.00 0.00 O ATOM 0 H SER A 2 5.957 0.265 2.425 1.00 0.00 H new ATOM 0 HA SER A 2 4.757 -2.215 3.401 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.974 0.149 2.702 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.523 -1.351 3.488 1.00 0.00 H new ATOM 0 HG SER A 2 2.750 0.403 5.008 1.00 0.00 H new ATOM 19 N LYS A 3 3.529 -2.404 1.035 1.00 0.00 N ATOM 20 CA LYS A 3 3.299 -2.741 -0.366 1.00 0.00 C ATOM 21 C LYS A 3 2.001 -3.526 -0.520 1.00 0.00 C ATOM 22 O LYS A 3 1.990 -4.630 -1.064 1.00 0.00 O ATOM 23 CB LYS A 3 4.476 -3.552 -0.931 1.00 0.00 C ATOM 24 CG LYS A 3 4.756 -4.781 -0.059 1.00 0.00 C ATOM 25 CD LYS A 3 5.510 -5.825 -0.884 1.00 0.00 C ATOM 26 CE LYS A 3 4.509 -6.704 -1.636 1.00 0.00 C ATOM 27 NZ LYS A 3 4.161 -7.888 -0.801 1.00 0.00 N ATOM 0 H LYS A 3 2.918 -2.887 1.693 1.00 0.00 H new ATOM 0 HA LYS A 3 3.216 -1.811 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.251 -3.867 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.366 -2.925 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.344 -4.496 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.820 -5.200 0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.179 -5.332 -1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.131 -6.439 -0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.610 -6.133 -1.868 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.935 -7.028 -2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.299 -8.335 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.944 -8.572 -0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.996 -7.585 0.180 1.00 0.00 H new ATOM 41 N ARG A 4 0.909 -2.943 -0.035 1.00 0.00 N ATOM 42 CA ARG A 4 -0.398 -3.587 -0.117 1.00 0.00 C ATOM 43 C ARG A 4 -1.443 -2.616 -0.656 1.00 0.00 C ATOM 44 O ARG A 4 -1.274 -1.399 -0.573 1.00 0.00 O ATOM 45 CB ARG A 4 -0.823 -4.076 1.269 1.00 0.00 C ATOM 46 CG ARG A 4 0.365 -4.743 1.963 1.00 0.00 C ATOM 47 CD ARG A 4 -0.144 -5.791 2.954 1.00 0.00 C ATOM 48 NE ARG A 4 0.963 -6.315 3.748 1.00 0.00 N ATOM 49 CZ ARG A 4 1.899 -7.083 3.201 1.00 0.00 C ATOM 50 NH1 ARG A 4 2.881 -7.537 3.932 1.00 0.00 N ATOM 51 NH2 ARG A 4 1.838 -7.384 1.931 1.00 0.00 N ATOM 0 H ARG A 4 0.903 -2.029 0.417 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.323 -4.435 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.183 -3.239 1.867 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.648 -4.782 1.179 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.015 -5.212 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.962 -3.995 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.893 -5.348 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.632 -6.604 2.416 1.00 0.00 H new ATOM 0 HE ARG A 4 1.019 -6.087 4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.930 -7.302 4.923 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.599 -8.127 3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.072 -7.029 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.557 -7.974 1.512 1.00 0.00 H new ATOM 65 N PHE A 5 -2.523 -3.163 -1.202 1.00 0.00 N ATOM 66 CA PHE A 5 -3.596 -2.339 -1.748 1.00 0.00 C ATOM 67 C PHE A 5 -4.809 -2.376 -0.825 1.00 0.00 C ATOM 68 O PHE A 5 -5.151 -3.426 -0.281 1.00 0.00 O ATOM 69 CB PHE A 5 -3.994 -2.846 -3.136 1.00 0.00 C ATOM 70 CG PHE A 5 -2.869 -3.677 -3.710 1.00 0.00 C ATOM 71 CD1 PHE A 5 -3.097 -5.008 -4.081 1.00 0.00 C ATOM 72 CD2 PHE A 5 -1.597 -3.113 -3.872 1.00 0.00 C ATOM 73 CE1 PHE A 5 -2.053 -5.775 -4.613 1.00 0.00 C ATOM 74 CE2 PHE A 5 -0.555 -3.880 -4.404 1.00 0.00 C ATOM 75 CZ PHE A 5 -0.782 -5.210 -4.774 1.00 0.00 C ATOM 0 H PHE A 5 -2.679 -4.168 -1.278 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.239 -1.312 -1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.904 -3.442 -3.070 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.211 -2.005 -3.794 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.078 -5.443 -3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.421 -2.086 -3.586 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.228 -6.802 -4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.426 -3.445 -4.529 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.023 -5.801 -5.184 1.00 0.00 H new ATOM 85 N ARG A 6 -5.461 -1.228 -0.658 1.00 0.00 N ATOM 86 CA ARG A 6 -6.642 -1.155 0.200 1.00 0.00 C ATOM 87 C ARG A 6 -7.717 -0.284 -0.441 1.00 0.00 C ATOM 88 O ARG A 6 -7.972 0.833 0.004 1.00 0.00 O ATOM 89 CB ARG A 6 -6.275 -0.592 1.584 1.00 0.00 C ATOM 90 CG ARG A 6 -5.650 -1.696 2.442 1.00 0.00 C ATOM 91 CD ARG A 6 -6.752 -2.467 3.171 1.00 0.00 C ATOM 92 NE ARG A 6 -7.036 -1.845 4.459 1.00 0.00 N ATOM 93 CZ ARG A 6 -6.141 -1.862 5.442 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.418 -1.297 6.585 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.987 -2.445 5.265 1.00 0.00 N ATOM 0 H ARG A 6 -5.197 -0.347 -1.098 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.031 -2.166 0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.576 0.237 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.165 -0.197 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.072 -2.374 1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.958 -1.262 3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.656 -2.487 2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.444 -3.502 3.319 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.936 -1.389 4.608 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.321 -0.843 6.724 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.732 -1.310 7.340 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.771 -2.888 4.372 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.301 -2.458 6.020 1.00 0.00 H new HETATM 109 N DPR A 7 -8.343 -0.783 -1.473 1.00 0.00 N HETATM 110 CA DPR A 7 -9.419 -0.069 -2.209 1.00 0.00 C HETATM 111 CB DPR A 7 -9.284 -0.643 -3.617 1.00 0.00 C HETATM 112 CG DPR A 7 -8.799 -2.047 -3.426 1.00 0.00 C HETATM 113 CD DPR A 7 -8.087 -2.103 -2.065 1.00 0.00 C HETATM 114 C DPR A 7 -9.233 1.453 -2.216 1.00 0.00 C HETATM 115 O DPR A 7 -8.528 1.989 -3.072 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.633 -2.749 -3.453 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.118 -2.331 -4.228 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -7.019 -2.288 -2.181 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.483 -2.904 -1.440 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.239 -0.625 -4.143 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.581 -0.062 -4.213 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.400 -0.212 -1.755 1.00 0.00 H new ATOM 123 N PRO A 8 -9.852 2.162 -1.298 1.00 0.00 N ATOM 124 CA PRO A 8 -9.744 3.651 -1.230 1.00 0.00 C ATOM 125 C PRO A 8 -8.301 4.130 -1.084 1.00 0.00 C ATOM 126 O PRO A 8 -7.948 5.204 -1.571 1.00 0.00 O ATOM 127 CB PRO A 8 -10.574 4.042 0.004 1.00 0.00 C ATOM 128 CG PRO A 8 -10.776 2.782 0.780 1.00 0.00 C ATOM 129 CD PRO A 8 -10.717 1.635 -0.228 1.00 0.00 C ATOM 0 HA PRO A 8 -10.103 4.113 -2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.054 4.790 0.603 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.529 4.477 -0.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.005 2.668 1.542 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.736 2.795 1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.300 0.731 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.708 1.378 -0.603 1.00 0.00 H new ATOM 137 N ILE A 9 -7.476 3.332 -0.410 1.00 0.00 N ATOM 138 CA ILE A 9 -6.075 3.694 -0.205 1.00 0.00 C ATOM 139 C ILE A 9 -5.146 2.567 -0.652 1.00 0.00 C ATOM 140 O ILE A 9 -5.495 1.386 -0.568 1.00 0.00 O ATOM 141 CB ILE A 9 -5.825 4.005 1.274 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.662 3.067 2.147 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.221 5.453 1.564 1.00 0.00 C ATOM 144 CD1 ILE A 9 -5.880 2.722 3.416 1.00 0.00 C ATOM 0 H ILE A 9 -7.749 2.439 0.000 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.864 4.578 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.768 3.862 1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.608 3.542 2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.903 2.158 1.596 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.043 5.675 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.625 6.124 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.278 5.594 1.337 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.474 2.054 4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.946 2.230 3.145 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.662 3.636 3.969 1.00 0.00 H new ATOM 156 N ILE A 10 -3.958 2.946 -1.120 1.00 0.00 N ATOM 157 CA ILE A 10 -2.970 1.972 -1.572 1.00 0.00 C ATOM 158 C ILE A 10 -1.681 2.114 -0.764 1.00 0.00 C ATOM 159 O ILE A 10 -1.025 3.155 -0.791 1.00 0.00 O ATOM 160 CB ILE A 10 -2.684 2.157 -3.070 1.00 0.00 C ATOM 161 CG1 ILE A 10 -2.003 0.899 -3.615 1.00 0.00 C ATOM 162 CG2 ILE A 10 -1.769 3.364 -3.297 1.00 0.00 C ATOM 163 CD1 ILE A 10 -1.341 1.217 -4.957 1.00 0.00 C ATOM 0 H ILE A 10 -3.658 3.918 -1.195 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.371 0.970 -1.417 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.627 2.327 -3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.257 0.540 -2.906 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.735 0.101 -3.739 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.577 3.480 -4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.252 4.264 -2.916 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.826 3.209 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.856 0.321 -5.345 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.098 1.555 -5.665 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.597 2.001 -4.819 1.00 0.00 H new ATOM 175 N PHE A 11 -1.330 1.060 -0.034 1.00 0.00 N ATOM 176 CA PHE A 11 -0.123 1.081 0.784 1.00 0.00 C ATOM 177 C PHE A 11 1.094 0.697 -0.051 1.00 0.00 C ATOM 178 O PHE A 11 1.610 -0.414 0.060 1.00 0.00 O ATOM 179 CB PHE A 11 -0.268 0.112 1.962 1.00 0.00 C ATOM 180 CG PHE A 11 -1.042 0.779 3.074 1.00 0.00 C ATOM 181 CD1 PHE A 11 -0.466 1.833 3.793 1.00 0.00 C ATOM 182 CD2 PHE A 11 -2.335 0.342 3.387 1.00 0.00 C ATOM 183 CE1 PHE A 11 -1.182 2.451 4.824 1.00 0.00 C ATOM 184 CE2 PHE A 11 -3.051 0.961 4.419 1.00 0.00 C ATOM 185 CZ PHE A 11 -2.475 2.015 5.138 1.00 0.00 C ATOM 0 H PHE A 11 -1.859 0.189 0.008 1.00 0.00 H new ATOM 0 HA PHE A 11 0.017 2.092 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.782 -0.794 1.640 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.716 -0.190 2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.532 2.169 3.552 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.780 -0.472 2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.737 3.265 5.378 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.049 0.625 4.660 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.028 2.491 5.934 1.00 0.00 H new ATOM 195 N ASN A 12 1.544 1.625 -0.892 1.00 0.00 N ATOM 196 CA ASN A 12 2.698 1.374 -1.748 1.00 0.00 C ATOM 197 C ASN A 12 3.940 2.079 -1.209 1.00 0.00 C ATOM 198 O ASN A 12 4.014 3.308 -1.208 1.00 0.00 O ATOM 199 CB ASN A 12 2.410 1.866 -3.168 1.00 0.00 C ATOM 200 CG ASN A 12 3.713 2.241 -3.864 1.00 0.00 C ATOM 201 OD1 ASN A 12 4.772 1.499 -3.690 1.00 0.00 O flip ATOM 202 ND2 ASN A 12 3.768 3.236 -4.587 1.00 0.00 N flip ATOM 0 H ASN A 12 1.130 2.551 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 12 2.884 0.300 -1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.896 1.089 -3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.744 2.729 -3.135 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.939 3.815 -4.722 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.642 3.481 -5.051 1.00 0.00 H new ATOM 209 N GLU A 13 4.913 1.292 -0.758 1.00 0.00 N ATOM 210 CA GLU A 13 6.152 1.850 -0.223 1.00 0.00 C ATOM 211 C GLU A 13 5.956 2.316 1.215 1.00 0.00 C ATOM 212 O GLU A 13 5.108 1.791 1.937 1.00 0.00 O ATOM 213 CB GLU A 13 6.615 3.028 -1.084 1.00 0.00 C ATOM 214 CG GLU A 13 8.144 3.086 -1.091 1.00 0.00 C ATOM 215 CD GLU A 13 8.610 4.501 -1.415 1.00 0.00 C ATOM 216 OE1 GLU A 13 9.417 4.646 -2.318 1.00 0.00 O ATOM 217 OE2 GLU A 13 8.154 5.419 -0.754 1.00 0.00 O ATOM 0 H GLU A 13 4.869 0.273 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 13 6.912 1.069 -0.239 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.240 2.918 -2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.207 3.960 -0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.532 2.780 -0.120 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.539 2.386 -1.827 1.00 0.00 H new ATOM 224 N ARG A 14 6.747 3.300 1.628 1.00 0.00 N ATOM 225 CA ARG A 14 6.651 3.821 2.986 1.00 0.00 C ATOM 226 C ARG A 14 6.737 2.678 3.992 1.00 0.00 C ATOM 227 O ARG A 14 6.181 2.754 5.087 1.00 0.00 O ATOM 228 CB ARG A 14 5.327 4.571 3.166 1.00 0.00 C ATOM 229 CG ARG A 14 5.246 5.147 4.583 1.00 0.00 C ATOM 230 CD ARG A 14 4.700 6.575 4.525 1.00 0.00 C ATOM 231 NE ARG A 14 3.370 6.583 3.925 1.00 0.00 N ATOM 232 CZ ARG A 14 2.509 7.565 4.174 1.00 0.00 C ATOM 233 NH1 ARG A 14 1.325 7.548 3.626 1.00 0.00 N ATOM 234 NH2 ARG A 14 2.849 8.544 4.967 1.00 0.00 N ATOM 0 H ARG A 14 7.456 3.749 1.048 1.00 0.00 H new ATOM 0 HA ARG A 14 7.478 4.510 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.250 5.373 2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.489 3.896 2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.601 4.525 5.203 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.233 5.143 5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.656 6.996 5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.373 7.206 3.944 1.00 0.00 H new ATOM 0 HE ARG A 14 3.096 5.822 3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.060 6.782 3.007 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.664 8.301 3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.775 8.555 5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.189 9.298 5.159 1.00 0.00 H new TER 248 ARG A 14