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= -2.43! (180deg=-2.43!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -147:sc= -0.261 (180deg=-1.46!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.708 F(o=-2.3!,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.360 -0.777 0.917 1.00 0.00 N ATOM 2 CA GLY A 1 9.439 -1.946 1.787 1.00 0.00 C ATOM 3 C GLY A 1 8.064 -2.575 1.976 1.00 0.00 C ATOM 4 O GLY A 1 7.951 -3.767 2.264 1.00 0.00 O ATOM 0 H2 GLY A 1 10.308 -0.365 0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.123 -2.678 1.358 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.848 -1.657 2.755 1.00 0.00 H new ATOM 8 N SER A 2 7.022 -1.764 1.811 1.00 0.00 N ATOM 9 CA SER A 2 5.650 -2.243 1.964 1.00 0.00 C ATOM 10 C SER A 2 4.878 -2.074 0.659 1.00 0.00 C ATOM 11 O SER A 2 4.845 -0.988 0.082 1.00 0.00 O ATOM 12 CB SER A 2 4.949 -1.466 3.078 1.00 0.00 C ATOM 13 OG SER A 2 5.778 -1.446 4.231 1.00 0.00 O ATOM 0 H SER A 2 7.100 -0.775 1.572 1.00 0.00 H new ATOM 0 HA SER A 2 5.679 -3.302 2.222 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.738 -0.448 2.750 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.991 -1.930 3.313 1.00 0.00 H new ATOM 0 HG SER A 2 5.331 -0.947 4.946 1.00 0.00 H new ATOM 19 N LYS A 3 4.258 -3.157 0.201 1.00 0.00 N ATOM 20 CA LYS A 3 3.488 -3.119 -1.037 1.00 0.00 C ATOM 21 C LYS A 3 2.166 -3.863 -0.869 1.00 0.00 C ATOM 22 O LYS A 3 2.124 -5.092 -0.925 1.00 0.00 O ATOM 23 CB LYS A 3 4.293 -3.754 -2.172 1.00 0.00 C ATOM 24 CG LYS A 3 5.604 -2.987 -2.359 1.00 0.00 C ATOM 25 CD LYS A 3 6.441 -3.664 -3.447 1.00 0.00 C ATOM 26 CE LYS A 3 7.355 -4.712 -2.809 1.00 0.00 C ATOM 27 NZ LYS A 3 8.283 -4.047 -1.852 1.00 0.00 N ATOM 0 H LYS A 3 4.273 -4.065 0.665 1.00 0.00 H new ATOM 0 HA LYS A 3 3.277 -2.078 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.500 -4.800 -1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.715 -3.738 -3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.397 -1.953 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.159 -2.961 -1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.789 -4.134 -4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.037 -2.921 -3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.758 -5.463 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.923 -5.232 -3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.194 -4.549 -1.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.434 -3.060 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.870 -4.066 -0.898 1.00 0.00 H new ATOM 41 N ARG A 4 1.092 -3.110 -0.665 1.00 0.00 N ATOM 42 CA ARG A 4 -0.227 -3.709 -0.491 1.00 0.00 C ATOM 43 C ARG A 4 -1.306 -2.808 -1.086 1.00 0.00 C ATOM 44 O ARG A 4 -1.006 -1.769 -1.673 1.00 0.00 O ATOM 45 CB ARG A 4 -0.507 -3.933 0.997 1.00 0.00 C ATOM 46 CG ARG A 4 -0.243 -5.397 1.355 1.00 0.00 C ATOM 47 CD ARG A 4 -1.410 -6.266 0.875 1.00 0.00 C ATOM 48 NE ARG A 4 -2.265 -6.629 2.000 1.00 0.00 N ATOM 49 CZ ARG A 4 -1.987 -7.680 2.764 1.00 0.00 C ATOM 50 NH1 ARG A 4 -2.769 -7.985 3.763 1.00 0.00 N ATOM 51 NH2 ARG A 4 -0.930 -8.406 2.517 1.00 0.00 N ATOM 0 H ARG A 4 1.107 -2.091 -0.616 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.243 -4.667 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.127 -3.281 1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.540 -3.673 1.226 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.686 -5.732 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.119 -5.501 2.433 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.991 -5.726 0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.028 -7.166 0.394 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.091 -6.066 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.593 -7.417 3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.556 -8.792 4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.317 -8.166 1.737 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.717 -9.213 3.104 1.00 0.00 H new ATOM 65 N PHE A 5 -2.561 -3.216 -0.928 1.00 0.00 N ATOM 66 CA PHE A 5 -3.680 -2.439 -1.452 1.00 0.00 C ATOM 67 C PHE A 5 -4.798 -2.348 -0.420 1.00 0.00 C ATOM 68 O PHE A 5 -5.101 -3.325 0.263 1.00 0.00 O ATOM 69 CB PHE A 5 -4.213 -3.092 -2.729 1.00 0.00 C ATOM 70 CG PHE A 5 -3.218 -4.113 -3.225 1.00 0.00 C ATOM 71 CD1 PHE A 5 -3.527 -5.479 -3.170 1.00 0.00 C ATOM 72 CD2 PHE A 5 -1.986 -3.696 -3.741 1.00 0.00 C ATOM 73 CE1 PHE A 5 -2.602 -6.424 -3.629 1.00 0.00 C ATOM 74 CE2 PHE A 5 -1.062 -4.642 -4.201 1.00 0.00 C ATOM 75 CZ PHE A 5 -1.370 -6.005 -4.146 1.00 0.00 C ATOM 0 H PHE A 5 -2.828 -4.074 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.327 -1.433 -1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.173 -3.570 -2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.384 -2.334 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.478 -5.802 -2.774 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.748 -2.644 -3.784 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.839 -7.477 -3.584 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.111 -4.319 -4.598 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.658 -6.734 -4.502 1.00 0.00 H new ATOM 85 N ARG A 6 -5.415 -1.172 -0.314 1.00 0.00 N ATOM 86 CA ARG A 6 -6.504 -0.986 0.640 1.00 0.00 C ATOM 87 C ARG A 6 -7.621 -0.141 0.030 1.00 0.00 C ATOM 88 O ARG A 6 -7.861 0.991 0.456 1.00 0.00 O ATOM 89 CB ARG A 6 -5.980 -0.319 1.915 1.00 0.00 C ATOM 90 CG ARG A 6 -4.912 -1.209 2.554 1.00 0.00 C ATOM 91 CD ARG A 6 -4.432 -0.574 3.859 1.00 0.00 C ATOM 92 NE ARG A 6 -4.884 -1.362 5.000 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.397 -2.576 5.234 1.00 0.00 C ATOM 94 NH1 ARG A 6 -4.818 -3.262 6.261 1.00 0.00 N ATOM 95 NH2 ARG A 6 -3.497 -3.082 4.436 1.00 0.00 N ATOM 0 H ARG A 6 -5.184 -0.347 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.910 -1.966 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.561 0.659 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.799 -0.155 2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.319 -2.201 2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.073 -1.337 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.344 -0.509 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.813 0.444 3.938 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.587 -0.974 5.630 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.521 -2.866 6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.444 -4.194 6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.168 -2.546 3.633 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.123 -4.014 4.615 1.00 0.00 H new HETATM 109 N DPR A 7 -8.306 -0.676 -0.952 1.00 0.00 N HETATM 110 CA DPR A 7 -9.426 0.014 -1.641 1.00 0.00 C HETATM 111 CB DPR A 7 -9.358 -0.586 -3.042 1.00 0.00 C HETATM 112 CG DPR A 7 -8.892 -1.993 -2.836 1.00 0.00 C HETATM 113 CD DPR A 7 -8.086 -2.014 -1.527 1.00 0.00 C HETATM 114 C DPR A 7 -9.250 1.539 -1.685 1.00 0.00 C HETATM 115 O DPR A 7 -8.491 2.050 -2.508 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.740 -2.675 -2.777 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.276 -2.321 -3.673 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -7.028 -2.200 -1.713 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.435 -2.799 -0.856 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.332 -0.560 -3.531 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.668 -0.030 -3.677 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.381 -0.127 -1.136 1.00 0.00 H new ATOM 123 N PRO A 8 -9.928 2.274 -0.828 1.00 0.00 N ATOM 124 CA PRO A 8 -9.821 3.759 -0.798 1.00 0.00 C ATOM 125 C PRO A 8 -8.388 4.249 -0.988 1.00 0.00 C ATOM 126 O PRO A 8 -8.166 5.365 -1.459 1.00 0.00 O ATOM 127 CB PRO A 8 -10.336 4.133 0.593 1.00 0.00 C ATOM 128 CG PRO A 8 -11.270 3.037 0.990 1.00 0.00 C ATOM 129 CD PRO A 8 -10.866 1.782 0.200 1.00 0.00 C ATOM 0 HA PRO A 8 -10.384 4.218 -1.611 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.514 4.222 1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.848 5.095 0.575 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.211 2.851 2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.301 3.313 0.771 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.393 1.042 0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.734 1.302 -0.252 1.00 0.00 H new ATOM 137 N ILE A 9 -7.415 3.421 -0.611 1.00 0.00 N ATOM 138 CA ILE A 9 -6.015 3.813 -0.742 1.00 0.00 C ATOM 139 C ILE A 9 -5.117 2.611 -1.033 1.00 0.00 C ATOM 140 O ILE A 9 -5.386 1.489 -0.595 1.00 0.00 O ATOM 141 CB ILE A 9 -5.545 4.505 0.545 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.082 3.752 1.765 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.064 5.945 0.573 1.00 0.00 C ATOM 144 CD1 ILE A 9 -4.961 3.582 2.792 1.00 0.00 C ATOM 0 H ILE A 9 -7.566 2.491 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.941 4.502 -1.583 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.455 4.507 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.915 4.300 2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.466 2.777 1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.729 6.435 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.679 6.487 -0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.154 5.940 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.342 3.046 3.661 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.143 3.016 2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.599 4.563 3.101 1.00 0.00 H new ATOM 156 N ILE A 10 -4.040 2.865 -1.774 1.00 0.00 N ATOM 157 CA ILE A 10 -3.091 1.813 -2.119 1.00 0.00 C ATOM 158 C ILE A 10 -1.853 1.901 -1.226 1.00 0.00 C ATOM 159 O ILE A 10 -1.456 2.989 -0.808 1.00 0.00 O ATOM 160 CB ILE A 10 -2.689 1.915 -3.600 1.00 0.00 C ATOM 161 CG1 ILE A 10 -2.066 3.287 -3.904 1.00 0.00 C ATOM 162 CG2 ILE A 10 -3.931 1.727 -4.473 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.819 3.094 -4.768 1.00 0.00 C ATOM 0 H ILE A 10 -3.805 3.786 -2.145 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.571 0.848 -1.957 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.953 1.140 -3.814 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.787 3.920 -4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.804 3.795 -2.976 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.651 1.798 -5.524 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.367 0.747 -4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.661 2.502 -4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.374 4.065 -4.986 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.098 2.476 -4.233 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.095 2.604 -5.701 1.00 0.00 H new ATOM 175 N PHE A 11 -1.253 0.752 -0.931 1.00 0.00 N ATOM 176 CA PHE A 11 -0.066 0.716 -0.082 1.00 0.00 C ATOM 177 C PHE A 11 1.186 0.497 -0.922 1.00 0.00 C ATOM 178 O PHE A 11 1.444 -0.611 -1.391 1.00 0.00 O ATOM 179 CB PHE A 11 -0.189 -0.410 0.946 1.00 0.00 C ATOM 180 CG PHE A 11 -0.248 0.177 2.337 1.00 0.00 C ATOM 181 CD1 PHE A 11 0.836 0.024 3.209 1.00 0.00 C ATOM 182 CD2 PHE A 11 -1.389 0.874 2.754 1.00 0.00 C ATOM 183 CE1 PHE A 11 0.780 0.568 4.498 1.00 0.00 C ATOM 184 CE2 PHE A 11 -1.445 1.417 4.042 1.00 0.00 C ATOM 185 CZ PHE A 11 -0.360 1.265 4.914 1.00 0.00 C ATOM 0 H PHE A 11 -1.566 -0.160 -1.264 1.00 0.00 H new ATOM 0 HA PHE A 11 0.014 1.673 0.434 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.086 -0.998 0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.661 -1.087 0.862 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.716 -0.514 2.888 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.226 0.992 2.081 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.616 0.450 5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.325 1.954 4.364 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.403 1.686 5.908 1.00 0.00 H new ATOM 195 N ASN A 12 1.962 1.559 -1.105 1.00 0.00 N ATOM 196 CA ASN A 12 3.186 1.470 -1.891 1.00 0.00 C ATOM 197 C ASN A 12 4.312 2.247 -1.215 1.00 0.00 C ATOM 198 O ASN A 12 4.614 3.377 -1.598 1.00 0.00 O ATOM 199 CB ASN A 12 2.948 2.030 -3.293 1.00 0.00 C ATOM 200 CG ASN A 12 2.552 0.906 -4.246 1.00 0.00 C ATOM 201 OD1 ASN A 12 1.711 -0.011 -3.849 1.00 0.00 O flip ATOM 202 ND2 ASN A 12 3.021 0.861 -5.383 1.00 0.00 N flip ATOM 0 H ASN A 12 1.767 2.485 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 12 3.475 0.421 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.163 2.785 -3.263 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.851 2.523 -3.654 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.678 1.577 -5.693 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.753 0.107 -6.016 1.00 0.00 H new ATOM 209 N GLU A 13 4.929 1.629 -0.210 1.00 0.00 N ATOM 210 CA GLU A 13 6.023 2.265 0.519 1.00 0.00 C ATOM 211 C GLU A 13 7.317 1.478 0.335 1.00 0.00 C ATOM 212 O GLU A 13 7.293 0.267 0.114 1.00 0.00 O ATOM 213 CB GLU A 13 5.681 2.344 2.007 1.00 0.00 C ATOM 214 CG GLU A 13 5.585 3.811 2.433 1.00 0.00 C ATOM 215 CD GLU A 13 5.132 3.903 3.886 1.00 0.00 C ATOM 216 OE1 GLU A 13 4.856 2.867 4.467 1.00 0.00 O ATOM 217 OE2 GLU A 13 5.070 5.009 4.397 1.00 0.00 O ATOM 0 H GLU A 13 4.691 0.693 0.117 1.00 0.00 H new ATOM 0 HA GLU A 13 6.162 3.271 0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.737 1.836 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.444 1.833 2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.553 4.297 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.882 4.340 1.790 1.00 0.00 H new ATOM 224 N ARG A 14 8.446 2.175 0.428 1.00 0.00 N ATOM 225 CA ARG A 14 9.744 1.528 0.270 1.00 0.00 C ATOM 226 C ARG A 14 9.899 0.386 1.270 1.00 0.00 C ATOM 227 O ARG A 14 10.493 0.558 2.334 1.00 0.00 O ATOM 228 CB ARG A 14 10.868 2.547 0.480 1.00 0.00 C ATOM 229 CG ARG A 14 12.221 1.863 0.274 1.00 0.00 C ATOM 230 CD ARG A 14 13.329 2.917 0.266 1.00 0.00 C ATOM 231 NE ARG A 14 12.985 4.019 1.158 1.00 0.00 N ATOM 232 CZ ARG A 14 13.518 5.226 0.998 1.00 0.00 C ATOM 233 NH1 ARG A 14 13.195 6.195 1.810 1.00 0.00 N ATOM 234 NH2 ARG A 14 14.364 5.442 0.027 1.00 0.00 N ATOM 0 H ARG A 14 8.489 3.178 0.610 1.00 0.00 H new ATOM 0 HA ARG A 14 9.805 1.124 -0.740 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.757 3.376 -0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.810 2.967 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.399 1.139 1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.222 1.311 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.271 2.467 0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.476 3.292 -0.747 1.00 0.00 H new ATOM 0 HE ARG A 14 12.324 3.860 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.533 6.026 2.568 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.604 7.121 1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.615 4.685 -0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.773 6.368 -0.096 1.00 0.00 H new TER 248 ARG A 14