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 H2 : 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= -2.77! (180deg=-2.77!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -3.25! C(o=-4!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.491 -0.389 1.343 1.00 0.00 N ATOM 2 CA GLY A 1 9.573 -1.746 1.872 1.00 0.00 C ATOM 3 C GLY A 1 8.190 -2.271 2.243 1.00 0.00 C ATOM 4 O GLY A 1 8.008 -2.874 3.301 1.00 0.00 O ATOM 0 H3 GLY A 1 10.444 -0.054 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.029 -2.402 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.219 -1.760 2.750 1.00 0.00 H new ATOM 8 N SER A 2 7.219 -2.039 1.366 1.00 0.00 N ATOM 9 CA SER A 2 5.856 -2.495 1.613 1.00 0.00 C ATOM 10 C SER A 2 5.004 -2.339 0.357 1.00 0.00 C ATOM 11 O SER A 2 4.984 -1.275 -0.262 1.00 0.00 O ATOM 12 CB SER A 2 5.235 -1.691 2.755 1.00 0.00 C ATOM 13 OG SER A 2 4.330 -2.519 3.474 1.00 0.00 O ATOM 0 H SER A 2 7.349 -1.542 0.485 1.00 0.00 H new ATOM 0 HA SER A 2 5.890 -3.549 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.015 -1.321 3.421 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.713 -0.819 2.360 1.00 0.00 H new ATOM 0 HG SER A 2 3.931 -2.007 4.208 1.00 0.00 H new ATOM 19 N LYS A 3 4.303 -3.407 -0.013 1.00 0.00 N ATOM 20 CA LYS A 3 3.451 -3.381 -1.198 1.00 0.00 C ATOM 21 C LYS A 3 2.086 -3.987 -0.887 1.00 0.00 C ATOM 22 O LYS A 3 1.931 -5.208 -0.853 1.00 0.00 O ATOM 23 CB LYS A 3 4.111 -4.166 -2.335 1.00 0.00 C ATOM 24 CG LYS A 3 5.428 -3.494 -2.732 1.00 0.00 C ATOM 25 CD LYS A 3 6.596 -4.427 -2.407 1.00 0.00 C ATOM 26 CE LYS A 3 6.526 -5.664 -3.304 1.00 0.00 C ATOM 27 NZ LYS A 3 6.505 -6.891 -2.458 1.00 0.00 N ATOM 0 H LYS A 3 4.308 -4.296 0.487 1.00 0.00 H new ATOM 0 HA LYS A 3 3.317 -2.343 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.296 -5.193 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.442 -4.212 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.422 -3.259 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.543 -2.551 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.543 -3.908 -2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.558 -4.722 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.633 -5.624 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.384 -5.688 -3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.457 -7.732 -3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.370 -6.930 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.673 -6.868 -1.834 1.00 0.00 H new ATOM 41 N ARG A 4 1.098 -3.127 -0.662 1.00 0.00 N ATOM 42 CA ARG A 4 -0.251 -3.590 -0.355 1.00 0.00 C ATOM 43 C ARG A 4 -1.288 -2.572 -0.821 1.00 0.00 C ATOM 44 O ARG A 4 -0.975 -1.397 -1.012 1.00 0.00 O ATOM 45 CB ARG A 4 -0.397 -3.816 1.153 1.00 0.00 C ATOM 46 CG ARG A 4 0.519 -4.959 1.595 1.00 0.00 C ATOM 47 CD ARG A 4 0.140 -5.399 3.010 1.00 0.00 C ATOM 48 NE ARG A 4 -0.837 -6.481 2.958 1.00 0.00 N ATOM 49 CZ ARG A 4 -0.461 -7.736 2.738 1.00 0.00 C ATOM 50 NH1 ARG A 4 -1.353 -8.687 2.696 1.00 0.00 N ATOM 51 NH2 ARG A 4 0.802 -8.018 2.564 1.00 0.00 N ATOM 0 H ARG A 4 1.204 -2.113 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.419 -4.530 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.143 -2.904 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.433 -4.053 1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.429 -5.798 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.560 -4.636 1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.030 -5.729 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.271 -4.555 3.563 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.826 -6.270 3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.340 -8.467 2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.064 -9.650 2.527 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.500 -7.275 2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.091 -8.982 2.395 1.00 0.00 H new ATOM 65 N PHE A 5 -2.522 -3.037 -1.000 1.00 0.00 N ATOM 66 CA PHE A 5 -3.608 -2.167 -1.443 1.00 0.00 C ATOM 67 C PHE A 5 -4.702 -2.100 -0.383 1.00 0.00 C ATOM 68 O PHE A 5 -4.902 -3.051 0.373 1.00 0.00 O ATOM 69 CB PHE A 5 -4.199 -2.696 -2.751 1.00 0.00 C ATOM 70 CG PHE A 5 -3.157 -2.618 -3.841 1.00 0.00 C ATOM 71 CD1 PHE A 5 -2.810 -1.378 -4.391 1.00 0.00 C ATOM 72 CD2 PHE A 5 -2.538 -3.786 -4.302 1.00 0.00 C ATOM 73 CE1 PHE A 5 -1.844 -1.306 -5.401 1.00 0.00 C ATOM 74 CE2 PHE A 5 -1.572 -3.714 -5.313 1.00 0.00 C ATOM 75 CZ PHE A 5 -1.225 -2.474 -5.863 1.00 0.00 C ATOM 0 H PHE A 5 -2.794 -4.008 -0.846 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.206 -1.166 -1.603 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.530 -3.727 -2.623 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.076 -2.112 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.288 -0.477 -4.036 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.806 -4.743 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.576 -0.349 -5.824 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.094 -4.615 -5.669 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.480 -2.418 -6.643 1.00 0.00 H new ATOM 85 N ARG A 6 -5.414 -0.977 -0.338 1.00 0.00 N ATOM 86 CA ARG A 6 -6.493 -0.811 0.633 1.00 0.00 C ATOM 87 C ARG A 6 -7.694 -0.129 -0.015 1.00 0.00 C ATOM 88 O ARG A 6 -8.006 1.019 0.287 1.00 0.00 O ATOM 89 CB ARG A 6 -6.019 0.011 1.842 1.00 0.00 C ATOM 90 CG ARG A 6 -5.242 -0.890 2.804 1.00 0.00 C ATOM 91 CD ARG A 6 -6.213 -1.567 3.774 1.00 0.00 C ATOM 92 NE ARG A 6 -6.397 -0.741 4.962 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.406 -0.550 5.827 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.596 0.193 6.883 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.243 -1.105 5.619 1.00 0.00 N ATOM 0 H ARG A 6 -5.267 -0.177 -0.954 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.789 -1.802 0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.387 0.835 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.875 0.452 2.353 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.687 -1.643 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.510 -0.302 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.173 -1.731 3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.829 -2.547 4.059 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.302 -0.302 5.132 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.505 0.627 7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.836 0.340 7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.095 -1.685 4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.482 -0.959 6.282 1.00 0.00 H new HETATM 109 N DPR A 7 -8.364 -0.825 -0.894 1.00 0.00 N HETATM 110 CA DPR A 7 -9.562 -0.309 -1.612 1.00 0.00 C HETATM 111 CB DPR A 7 -9.542 -1.120 -2.906 1.00 0.00 C HETATM 112 CG DPR A 7 -8.950 -2.441 -2.529 1.00 0.00 C HETATM 113 CD DPR A 7 -8.048 -2.200 -1.311 1.00 0.00 C HETATM 114 C DPR A 7 -9.487 1.196 -1.911 1.00 0.00 C HETATM 115 O DPR A 7 -8.892 1.601 -2.909 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.734 -3.161 -2.292 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.376 -2.856 -3.357 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -6.994 -2.306 -1.569 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.255 -2.915 -0.515 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.547 -1.240 -3.312 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.946 -0.625 -3.672 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.473 -0.416 -1.023 1.00 0.00 H new ATOM 123 N PRO A 8 -10.089 2.027 -1.088 1.00 0.00 N ATOM 124 CA PRO A 8 -10.092 3.508 -1.305 1.00 0.00 C ATOM 125 C PRO A 8 -8.690 4.120 -1.319 1.00 0.00 C ATOM 126 O PRO A 8 -8.513 5.259 -1.751 1.00 0.00 O ATOM 127 CB PRO A 8 -10.913 4.064 -0.131 1.00 0.00 C ATOM 128 CG PRO A 8 -10.938 2.981 0.895 1.00 0.00 C ATOM 129 CD PRO A 8 -10.831 1.661 0.132 1.00 0.00 C ATOM 0 HA PRO A 8 -10.509 3.755 -2.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.460 4.971 0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.922 4.325 -0.449 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.111 3.092 1.597 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.858 3.019 1.478 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.302 0.904 0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.814 1.253 -0.103 1.00 0.00 H new ATOM 137 N ILE A 9 -7.699 3.372 -0.846 1.00 0.00 N ATOM 138 CA ILE A 9 -6.332 3.886 -0.821 1.00 0.00 C ATOM 139 C ILE A 9 -5.315 2.774 -1.066 1.00 0.00 C ATOM 140 O ILE A 9 -5.532 1.619 -0.692 1.00 0.00 O ATOM 141 CB ILE A 9 -6.049 4.556 0.527 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.666 3.725 1.654 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.661 5.958 0.539 1.00 0.00 C ATOM 144 CD1 ILE A 9 -5.759 3.780 2.885 1.00 0.00 C ATOM 0 H ILE A 9 -7.811 2.426 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.235 4.619 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.971 4.626 0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.656 4.107 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.795 2.692 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.460 6.435 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.222 6.554 -0.261 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.738 5.886 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.199 3.188 3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.778 3.377 2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.653 4.814 3.213 1.00 0.00 H new ATOM 156 N ILE A 10 -4.203 3.136 -1.699 1.00 0.00 N ATOM 157 CA ILE A 10 -3.147 2.172 -1.991 1.00 0.00 C ATOM 158 C ILE A 10 -2.038 2.266 -0.945 1.00 0.00 C ATOM 159 O ILE A 10 -1.788 3.337 -0.391 1.00 0.00 O ATOM 160 CB ILE A 10 -2.577 2.425 -3.395 1.00 0.00 C ATOM 161 CG1 ILE A 10 -1.692 3.680 -3.396 1.00 0.00 C ATOM 162 CG2 ILE A 10 -3.729 2.624 -4.380 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.217 3.272 -3.352 1.00 0.00 C ATOM 0 H ILE A 10 -4.010 4.085 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.570 1.168 -1.958 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.975 1.566 -3.690 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.888 4.274 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.932 4.306 -2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.328 2.804 -5.377 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.353 1.730 -4.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.329 3.480 -4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.408 4.165 -3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.026 2.696 -2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.018 2.664 -4.225 1.00 0.00 H new ATOM 175 N PHE A 11 -1.382 1.139 -0.679 1.00 0.00 N ATOM 176 CA PHE A 11 -0.303 1.100 0.303 1.00 0.00 C ATOM 177 C PHE A 11 1.011 0.710 -0.362 1.00 0.00 C ATOM 178 O PHE A 11 1.263 -0.470 -0.610 1.00 0.00 O ATOM 179 CB PHE A 11 -0.635 0.085 1.397 1.00 0.00 C ATOM 180 CG PHE A 11 -0.934 0.807 2.689 1.00 0.00 C ATOM 181 CD1 PHE A 11 -1.903 1.818 2.719 1.00 0.00 C ATOM 182 CD2 PHE A 11 -0.243 0.465 3.860 1.00 0.00 C ATOM 183 CE1 PHE A 11 -2.181 2.486 3.917 1.00 0.00 C ATOM 184 CE2 PHE A 11 -0.522 1.135 5.057 1.00 0.00 C ATOM 185 CZ PHE A 11 -1.491 2.145 5.086 1.00 0.00 C ATOM 0 H PHE A 11 -1.578 0.244 -1.128 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.199 2.093 0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.493 -0.517 1.099 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.202 -0.600 1.537 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.436 2.082 1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.504 -0.315 3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.929 3.265 3.939 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.011 0.872 5.959 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.706 2.661 6.010 1.00 0.00 H new ATOM 195 N ASN A 12 1.844 1.707 -0.647 1.00 0.00 N ATOM 196 CA ASN A 12 3.133 1.460 -1.283 1.00 0.00 C ATOM 197 C ASN A 12 4.255 2.126 -0.494 1.00 0.00 C ATOM 198 O ASN A 12 4.212 3.328 -0.229 1.00 0.00 O ATOM 199 CB ASN A 12 3.122 2.002 -2.713 1.00 0.00 C ATOM 200 CG ASN A 12 2.171 1.182 -3.578 1.00 0.00 C ATOM 201 OD1 ASN A 12 1.617 0.108 -3.086 1.00 0.00 O flip ATOM 202 ND2 ASN A 12 1.927 1.529 -4.734 1.00 0.00 N flip ATOM 0 H ASN A 12 1.650 2.689 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 12 3.307 0.384 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.814 3.048 -2.711 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.128 1.967 -3.131 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.361 2.369 -5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.291 0.977 -5.309 1.00 0.00 H new ATOM 209 N GLU A 13 5.258 1.338 -0.120 1.00 0.00 N ATOM 210 CA GLU A 13 6.386 1.863 0.639 1.00 0.00 C ATOM 211 C GLU A 13 7.689 1.216 0.178 1.00 0.00 C ATOM 212 O GLU A 13 7.700 0.069 -0.268 1.00 0.00 O ATOM 213 CB GLU A 13 6.181 1.594 2.131 1.00 0.00 C ATOM 214 CG GLU A 13 6.788 2.739 2.945 1.00 0.00 C ATOM 215 CD GLU A 13 5.882 3.964 2.878 1.00 0.00 C ATOM 216 OE1 GLU A 13 4.988 4.060 3.703 1.00 0.00 O ATOM 217 OE2 GLU A 13 6.094 4.787 2.003 1.00 0.00 O ATOM 0 H GLU A 13 5.313 0.341 -0.328 1.00 0.00 H new ATOM 0 HA GLU A 13 6.447 2.938 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.118 1.501 2.352 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.648 0.649 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.919 2.430 3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.777 2.986 2.559 1.00 0.00 H new ATOM 224 N ARG A 14 8.786 1.961 0.287 1.00 0.00 N ATOM 225 CA ARG A 14 10.090 1.446 -0.126 1.00 0.00 C ATOM 226 C ARG A 14 10.267 0.004 0.339 1.00 0.00 C ATOM 227 O ARG A 14 11.091 -0.735 -0.200 1.00 0.00 O ATOM 228 CB ARG A 14 11.214 2.311 0.455 1.00 0.00 C ATOM 229 CG ARG A 14 11.703 3.301 -0.606 1.00 0.00 C ATOM 230 CD ARG A 14 12.463 4.442 0.071 1.00 0.00 C ATOM 231 NE ARG A 14 12.893 5.420 -0.921 1.00 0.00 N ATOM 232 CZ ARG A 14 13.132 6.683 -0.583 1.00 0.00 C ATOM 233 NH1 ARG A 14 13.515 7.540 -1.490 1.00 0.00 N ATOM 234 NH2 ARG A 14 12.985 7.067 0.655 1.00 0.00 N ATOM 0 H ARG A 14 8.800 2.913 0.653 1.00 0.00 H new ATOM 0 HA ARG A 14 10.138 1.478 -1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.855 2.850 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.039 1.679 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.350 2.793 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.856 3.697 -1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.826 4.923 0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.329 4.047 0.602 1.00 0.00 H new ATOM 0 HE ARG A 14 13.013 5.130 -1.892 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.631 7.240 -2.458 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.698 8.509 -1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.686 6.398 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.169 8.036 0.913 1.00 0.00 H new TER 248 ARG A 14