USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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= -2.68! (180deg=-2.68!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -158:sc=-0.000257 (180deg=-0.166) USER MOD Single : A 12 ASN : amide:sc= -7.19! K(o=-7.2!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.601 1.030 -2.674 1.00 0.00 N ATOM 2 CA GLY A 1 8.187 0.562 -3.991 1.00 0.00 C ATOM 3 C GLY A 1 6.777 -0.018 -3.944 1.00 0.00 C ATOM 4 O GLY A 1 6.032 0.058 -4.920 1.00 0.00 O ATOM 0 H2 GLY A 1 9.563 1.420 -2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.222 1.387 -4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.885 -0.196 -4.348 1.00 0.00 H new ATOM 8 N SER A 2 6.420 -0.597 -2.802 1.00 0.00 N ATOM 9 CA SER A 2 5.096 -1.187 -2.636 1.00 0.00 C ATOM 10 C SER A 2 4.844 -1.530 -1.172 1.00 0.00 C ATOM 11 O SER A 2 5.683 -1.266 -0.311 1.00 0.00 O ATOM 12 CB SER A 2 4.979 -2.452 -3.486 1.00 0.00 C ATOM 13 OG SER A 2 3.933 -2.286 -4.433 1.00 0.00 O ATOM 0 H SER A 2 7.024 -0.670 -1.983 1.00 0.00 H new ATOM 0 HA SER A 2 4.351 -0.461 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.921 -2.648 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.776 -3.314 -2.850 1.00 0.00 H new ATOM 0 HG SER A 2 3.856 -3.095 -4.981 1.00 0.00 H new ATOM 19 N LYS A 3 3.686 -2.120 -0.896 1.00 0.00 N ATOM 20 CA LYS A 3 3.334 -2.497 0.466 1.00 0.00 C ATOM 21 C LYS A 3 2.035 -3.297 0.483 1.00 0.00 C ATOM 22 O LYS A 3 2.036 -4.492 0.778 1.00 0.00 O ATOM 23 CB LYS A 3 3.181 -1.247 1.340 1.00 0.00 C ATOM 24 CG LYS A 3 3.520 -1.591 2.796 1.00 0.00 C ATOM 25 CD LYS A 3 5.035 -1.779 2.963 1.00 0.00 C ATOM 26 CE LYS A 3 5.323 -3.179 3.509 1.00 0.00 C ATOM 27 NZ LYS A 3 4.778 -3.295 4.891 1.00 0.00 N ATOM 0 H LYS A 3 2.978 -2.346 -1.595 1.00 0.00 H new ATOM 0 HA LYS A 3 4.135 -3.118 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.840 -0.457 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.161 -0.867 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.171 -0.796 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.999 -2.502 3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.536 -1.641 2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.432 -1.024 3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.871 -3.933 2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.397 -3.366 3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.270 -4.060 5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.922 -2.398 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.761 -3.508 4.846 1.00 0.00 H new ATOM 41 N ARG A 4 0.927 -2.633 0.168 1.00 0.00 N ATOM 42 CA ARG A 4 -0.371 -3.297 0.155 1.00 0.00 C ATOM 43 C ARG A 4 -1.441 -2.378 -0.427 1.00 0.00 C ATOM 44 O ARG A 4 -1.315 -1.154 -0.378 1.00 0.00 O ATOM 45 CB ARG A 4 -0.768 -3.694 1.581 1.00 0.00 C ATOM 46 CG ARG A 4 -1.544 -5.016 1.562 1.00 0.00 C ATOM 47 CD ARG A 4 -0.563 -6.189 1.614 1.00 0.00 C ATOM 48 NE ARG A 4 0.192 -6.158 2.862 1.00 0.00 N ATOM 49 CZ ARG A 4 -0.300 -6.689 3.976 1.00 0.00 C ATOM 50 NH1 ARG A 4 0.394 -6.650 5.081 1.00 0.00 N ATOM 51 NH2 ARG A 4 -1.478 -7.251 3.967 1.00 0.00 N ATOM 0 H ARG A 4 0.902 -1.644 -0.080 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.293 -4.188 -0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.123 -3.795 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.380 -2.910 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.226 -5.061 2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.153 -5.078 0.660 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.106 -7.131 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.120 -6.140 0.766 1.00 0.00 H new ATOM 0 HE ARG A 4 1.114 -5.721 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.315 -6.212 5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.015 -7.058 5.936 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.021 -7.283 3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.855 -7.659 4.823 1.00 0.00 H new ATOM 65 N PHE A 5 -2.498 -2.977 -0.967 1.00 0.00 N ATOM 66 CA PHE A 5 -3.591 -2.206 -1.546 1.00 0.00 C ATOM 67 C PHE A 5 -4.808 -2.249 -0.629 1.00 0.00 C ATOM 68 O PHE A 5 -5.098 -3.279 -0.020 1.00 0.00 O ATOM 69 CB PHE A 5 -3.962 -2.764 -2.921 1.00 0.00 C ATOM 70 CG PHE A 5 -3.873 -4.269 -2.896 1.00 0.00 C ATOM 71 CD1 PHE A 5 -4.908 -5.021 -2.330 1.00 0.00 C ATOM 72 CD2 PHE A 5 -2.755 -4.912 -3.438 1.00 0.00 C ATOM 73 CE1 PHE A 5 -4.825 -6.418 -2.305 1.00 0.00 C ATOM 74 CE2 PHE A 5 -2.671 -6.309 -3.415 1.00 0.00 C ATOM 75 CZ PHE A 5 -3.707 -7.063 -2.848 1.00 0.00 C ATOM 0 H PHE A 5 -2.620 -3.989 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.265 -1.172 -1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.972 -2.454 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.292 -2.362 -3.681 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.771 -4.524 -1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.956 -4.330 -3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.623 -6.999 -1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.808 -6.805 -3.834 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.643 -8.141 -2.830 1.00 0.00 H new ATOM 85 N ARG A 6 -5.520 -1.129 -0.537 1.00 0.00 N ATOM 86 CA ARG A 6 -6.706 -1.060 0.312 1.00 0.00 C ATOM 87 C ARG A 6 -7.824 -0.297 -0.395 1.00 0.00 C ATOM 88 O ARG A 6 -8.123 0.845 -0.052 1.00 0.00 O ATOM 89 CB ARG A 6 -6.376 -0.377 1.649 1.00 0.00 C ATOM 90 CG ARG A 6 -5.679 -1.373 2.580 1.00 0.00 C ATOM 91 CD ARG A 6 -6.726 -2.113 3.414 1.00 0.00 C ATOM 92 NE ARG A 6 -6.133 -3.292 4.037 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.809 -4.360 3.316 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.279 -5.403 3.895 1.00 0.00 N ATOM 95 NH2 ARG A 6 -6.019 -4.367 2.028 1.00 0.00 N ATOM 0 H ARG A 6 -5.300 -0.266 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.041 -2.078 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.733 0.487 1.478 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.290 -0.007 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.095 -2.084 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.982 -0.849 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.126 -1.450 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.563 -2.409 2.781 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.964 -3.296 5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.113 -5.398 4.901 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.031 -6.223 3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.432 -3.552 1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.770 -5.187 1.475 1.00 0.00 H new HETATM 109 N DPR A 7 -8.435 -0.916 -1.371 1.00 0.00 N HETATM 110 CA DPR A 7 -9.546 -0.318 -2.158 1.00 0.00 C HETATM 111 CB DPR A 7 -9.409 -1.025 -3.504 1.00 0.00 C HETATM 112 CG DPR A 7 -8.870 -2.384 -3.182 1.00 0.00 C HETATM 113 CD DPR A 7 -8.125 -2.273 -1.844 1.00 0.00 C HETATM 114 C DPR A 7 -9.413 1.202 -2.321 1.00 0.00 C HETATM 115 O DPR A 7 -8.728 1.671 -3.230 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.678 -3.112 -3.113 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.198 -2.728 -3.969 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -7.052 -2.415 -1.973 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.464 -3.029 -1.136 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.371 -1.093 -4.012 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.736 -0.482 -4.167 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.515 -0.449 -1.677 1.00 0.00 H new ATOM 123 N PRO A 8 -10.056 1.980 -1.477 1.00 0.00 N ATOM 124 CA PRO A 8 -9.997 3.470 -1.563 1.00 0.00 C ATOM 125 C PRO A 8 -8.572 4.006 -1.451 1.00 0.00 C ATOM 126 O PRO A 8 -8.220 4.991 -2.102 1.00 0.00 O ATOM 127 CB PRO A 8 -10.858 3.957 -0.387 1.00 0.00 C ATOM 128 CG PRO A 8 -11.012 2.783 0.522 1.00 0.00 C ATOM 129 CD PRO A 8 -10.903 1.537 -0.356 1.00 0.00 C ATOM 0 HA PRO A 8 -10.357 3.825 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.380 4.790 0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.828 4.312 -0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.240 2.784 1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.973 2.813 1.035 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.452 0.704 0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.881 1.201 -0.700 1.00 0.00 H new ATOM 137 N ILE A 9 -7.758 3.358 -0.620 1.00 0.00 N ATOM 138 CA ILE A 9 -6.373 3.783 -0.427 1.00 0.00 C ATOM 139 C ILE A 9 -5.404 2.661 -0.789 1.00 0.00 C ATOM 140 O ILE A 9 -5.722 1.479 -0.643 1.00 0.00 O ATOM 141 CB ILE A 9 -6.150 4.199 1.031 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.955 3.286 1.960 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.607 5.646 1.224 1.00 0.00 C ATOM 144 CD1 ILE A 9 -6.160 3.043 3.243 1.00 0.00 C ATOM 0 H ILE A 9 -8.031 2.542 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.185 4.633 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.090 4.113 1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.916 3.744 2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.166 2.338 1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.449 5.942 2.261 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.032 6.300 0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.666 5.728 0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.730 2.393 3.907 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.210 2.568 2.998 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.972 3.995 3.740 1.00 0.00 H new ATOM 156 N ILE A 10 -4.216 3.047 -1.253 1.00 0.00 N ATOM 157 CA ILE A 10 -3.193 2.071 -1.622 1.00 0.00 C ATOM 158 C ILE A 10 -1.898 2.341 -0.864 1.00 0.00 C ATOM 159 O ILE A 10 -1.299 3.410 -0.983 1.00 0.00 O ATOM 160 CB ILE A 10 -2.937 2.079 -3.136 1.00 0.00 C ATOM 161 CG1 ILE A 10 -2.353 3.426 -3.585 1.00 0.00 C ATOM 162 CG2 ILE A 10 -4.255 1.830 -3.872 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.852 3.271 -3.843 1.00 0.00 C ATOM 0 H ILE A 10 -3.940 4.021 -1.381 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.560 1.082 -1.347 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.219 1.293 -3.371 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.855 3.769 -4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.525 4.182 -2.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.078 1.835 -4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.660 0.863 -3.575 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.967 2.615 -3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.437 4.227 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.357 2.948 -2.927 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.692 2.528 -4.624 1.00 0.00 H new ATOM 175 N PHE A 11 -1.479 1.360 -0.074 1.00 0.00 N ATOM 176 CA PHE A 11 -0.260 1.490 0.714 1.00 0.00 C ATOM 177 C PHE A 11 0.949 1.035 -0.097 1.00 0.00 C ATOM 178 O PHE A 11 0.987 -0.090 -0.593 1.00 0.00 O ATOM 179 CB PHE A 11 -0.373 0.652 1.989 1.00 0.00 C ATOM 180 CG PHE A 11 -1.209 1.390 3.008 1.00 0.00 C ATOM 181 CD1 PHE A 11 -0.738 2.584 3.565 1.00 0.00 C ATOM 182 CD2 PHE A 11 -2.452 0.877 3.398 1.00 0.00 C ATOM 183 CE1 PHE A 11 -1.511 3.268 4.512 1.00 0.00 C ATOM 184 CE2 PHE A 11 -3.225 1.560 4.345 1.00 0.00 C ATOM 185 CZ PHE A 11 -2.754 2.755 4.902 1.00 0.00 C ATOM 0 H PHE A 11 -1.963 0.469 0.038 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.128 2.538 0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.826 -0.313 1.763 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.619 0.452 2.394 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.222 2.978 3.265 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.815 -0.045 2.969 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.148 4.190 4.941 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.184 1.165 4.646 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.350 3.281 5.633 1.00 0.00 H new ATOM 195 N ASN A 12 1.933 1.918 -0.232 1.00 0.00 N ATOM 196 CA ASN A 12 3.136 1.595 -0.990 1.00 0.00 C ATOM 197 C ASN A 12 4.373 2.159 -0.301 1.00 0.00 C ATOM 198 O ASN A 12 4.430 3.345 0.023 1.00 0.00 O ATOM 199 CB ASN A 12 3.032 2.168 -2.404 1.00 0.00 C ATOM 200 CG ASN A 12 3.045 3.691 -2.353 1.00 0.00 C ATOM 201 OD1 ASN A 12 3.495 4.342 -3.297 1.00 0.00 O ATOM 202 ND2 ASN A 12 2.577 4.304 -1.300 1.00 0.00 N ATOM 0 H ASN A 12 1.922 2.855 0.170 1.00 0.00 H new ATOM 0 HA ASN A 12 3.227 0.510 -1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.862 1.809 -3.012 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.115 1.820 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.584 5.323 -1.258 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.205 3.764 -0.519 1.00 0.00 H new ATOM 209 N GLU A 13 5.364 1.299 -0.082 1.00 0.00 N ATOM 210 CA GLU A 13 6.599 1.722 0.568 1.00 0.00 C ATOM 211 C GLU A 13 7.805 1.083 -0.116 1.00 0.00 C ATOM 212 O GLU A 13 7.734 -0.054 -0.582 1.00 0.00 O ATOM 213 CB GLU A 13 6.576 1.322 2.044 1.00 0.00 C ATOM 214 CG GLU A 13 7.367 2.344 2.864 1.00 0.00 C ATOM 215 CD GLU A 13 7.437 1.902 4.321 1.00 0.00 C ATOM 216 OE1 GLU A 13 8.453 1.344 4.702 1.00 0.00 O ATOM 217 OE2 GLU A 13 6.474 2.129 5.036 1.00 0.00 O ATOM 0 H GLU A 13 5.336 0.313 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 13 6.679 2.806 0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.548 1.271 2.402 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.007 0.328 2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.373 2.448 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.893 3.323 2.795 1.00 0.00 H new ATOM 224 N ARG A 14 8.911 1.819 -0.173 1.00 0.00 N ATOM 225 CA ARG A 14 10.123 1.308 -0.804 1.00 0.00 C ATOM 226 C ARG A 14 9.812 0.762 -2.195 1.00 0.00 C ATOM 227 O ARG A 14 10.651 0.112 -2.819 1.00 0.00 O ATOM 228 CB ARG A 14 10.732 0.199 0.055 1.00 0.00 C ATOM 229 CG ARG A 14 11.794 0.795 0.983 1.00 0.00 C ATOM 230 CD ARG A 14 12.032 -0.151 2.160 1.00 0.00 C ATOM 231 NE ARG A 14 11.708 -1.521 1.780 1.00 0.00 N ATOM 232 CZ ARG A 14 11.368 -2.426 2.693 1.00 0.00 C ATOM 233 NH1 ARG A 14 11.081 -3.645 2.327 1.00 0.00 N ATOM 234 NH2 ARG A 14 11.323 -2.095 3.955 1.00 0.00 N ATOM 0 H ARG A 14 8.993 2.762 0.206 1.00 0.00 H new ATOM 0 HA ARG A 14 10.835 2.128 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.954 -0.289 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.178 -0.565 -0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.723 0.952 0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.469 1.770 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.072 -0.091 2.479 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.420 0.153 3.009 1.00 0.00 H new ATOM 0 HE ARG A 14 11.743 -1.790 0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.118 -3.903 1.341 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.820 -4.340 3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.549 -1.142 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.062 -2.789 4.655 1.00 0.00 H new TER 248 ARG A 14