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= -1.32 (180deg=-1.32) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -143:sc= -0.201 (180deg=-1.39!) USER MOD Single : A 12 ASN : amide:sc= -4.27! K(o=-4.3!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.733 -0.605 0.335 1.00 0.00 N ATOM 2 CA GLY A 1 10.138 -1.993 0.529 1.00 0.00 C ATOM 3 C GLY A 1 8.920 -2.897 0.689 1.00 0.00 C ATOM 4 O GLY A 1 9.031 -4.121 0.625 1.00 0.00 O ATOM 0 H2 GLY A 1 10.578 -0.008 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.733 -2.325 -0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.773 -2.071 1.412 1.00 0.00 H new ATOM 8 N SER A 2 7.759 -2.283 0.897 1.00 0.00 N ATOM 9 CA SER A 2 6.524 -3.041 1.064 1.00 0.00 C ATOM 10 C SER A 2 5.388 -2.385 0.288 1.00 0.00 C ATOM 11 O SER A 2 5.312 -1.159 0.199 1.00 0.00 O ATOM 12 CB SER A 2 6.155 -3.121 2.545 1.00 0.00 C ATOM 13 OG SER A 2 5.697 -4.432 2.844 1.00 0.00 O ATOM 0 H SER A 2 7.648 -1.271 0.954 1.00 0.00 H new ATOM 0 HA SER A 2 6.681 -4.048 0.677 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.020 -2.876 3.161 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.380 -2.391 2.779 1.00 0.00 H new ATOM 0 HG SER A 2 5.461 -4.487 3.794 1.00 0.00 H new ATOM 19 N LYS A 3 4.506 -3.207 -0.274 1.00 0.00 N ATOM 20 CA LYS A 3 3.379 -2.691 -1.041 1.00 0.00 C ATOM 21 C LYS A 3 2.103 -3.455 -0.705 1.00 0.00 C ATOM 22 O LYS A 3 2.063 -4.683 -0.782 1.00 0.00 O ATOM 23 CB LYS A 3 3.667 -2.815 -2.539 1.00 0.00 C ATOM 24 CG LYS A 3 4.957 -2.064 -2.875 1.00 0.00 C ATOM 25 CD LYS A 3 5.193 -2.108 -4.386 1.00 0.00 C ATOM 26 CE LYS A 3 6.562 -2.729 -4.671 1.00 0.00 C ATOM 27 NZ LYS A 3 7.607 -2.009 -3.890 1.00 0.00 N ATOM 0 H LYS A 3 4.550 -4.224 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 3 3.239 -1.642 -0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.762 -3.865 -2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.836 -2.408 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.887 -1.030 -2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.800 -2.515 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.410 -2.691 -4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.145 -1.102 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.557 -3.786 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.785 -2.671 -5.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.476 -1.937 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.268 -1.055 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.808 -2.532 -3.014 1.00 0.00 H new ATOM 41 N ARG A 4 1.061 -2.715 -0.336 1.00 0.00 N ATOM 42 CA ARG A 4 -0.218 -3.326 0.005 1.00 0.00 C ATOM 43 C ARG A 4 -1.360 -2.566 -0.661 1.00 0.00 C ATOM 44 O ARG A 4 -1.129 -1.656 -1.458 1.00 0.00 O ATOM 45 CB ARG A 4 -0.415 -3.323 1.524 1.00 0.00 C ATOM 46 CG ARG A 4 -0.506 -4.764 2.035 1.00 0.00 C ATOM 47 CD ARG A 4 0.804 -5.503 1.748 1.00 0.00 C ATOM 48 NE ARG A 4 0.638 -6.399 0.609 1.00 0.00 N ATOM 49 CZ ARG A 4 0.123 -7.615 0.762 1.00 0.00 C ATOM 50 NH1 ARG A 4 -0.016 -8.399 -0.272 1.00 0.00 N ATOM 51 NH2 ARG A 4 -0.243 -8.024 1.946 1.00 0.00 N ATOM 0 H ARG A 4 1.077 -1.698 -0.266 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.218 -4.355 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.415 -2.807 2.007 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.323 -2.777 1.782 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.708 -4.767 3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.337 -5.278 1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.598 -4.785 1.542 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.109 -6.072 2.626 1.00 0.00 H new ATOM 0 HE ARG A 4 0.922 -6.087 -0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.270 -8.079 -1.197 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.411 -9.332 -0.155 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.134 -7.411 2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.638 -8.957 2.064 1.00 0.00 H new ATOM 65 N PHE A 5 -2.592 -2.945 -0.333 1.00 0.00 N ATOM 66 CA PHE A 5 -3.762 -2.292 -0.911 1.00 0.00 C ATOM 67 C PHE A 5 -4.787 -1.965 0.171 1.00 0.00 C ATOM 68 O PHE A 5 -4.935 -2.705 1.142 1.00 0.00 O ATOM 69 CB PHE A 5 -4.401 -3.203 -1.960 1.00 0.00 C ATOM 70 CG PHE A 5 -3.443 -4.316 -2.314 1.00 0.00 C ATOM 71 CD1 PHE A 5 -3.450 -5.505 -1.575 1.00 0.00 C ATOM 72 CD2 PHE A 5 -2.547 -4.158 -3.378 1.00 0.00 C ATOM 73 CE1 PHE A 5 -2.562 -6.537 -1.902 1.00 0.00 C ATOM 74 CE2 PHE A 5 -1.660 -5.190 -3.704 1.00 0.00 C ATOM 75 CZ PHE A 5 -1.666 -6.380 -2.967 1.00 0.00 C ATOM 0 H PHE A 5 -2.805 -3.695 0.325 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.439 -1.363 -1.381 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.332 -3.619 -1.576 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.652 -2.628 -2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.140 -5.626 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.540 -3.240 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.568 -7.455 -1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.970 -5.068 -4.526 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.981 -7.176 -3.219 1.00 0.00 H new ATOM 85 N ARG A 6 -5.502 -0.858 -0.012 1.00 0.00 N ATOM 86 CA ARG A 6 -6.521 -0.456 0.953 1.00 0.00 C ATOM 87 C ARG A 6 -7.724 0.140 0.230 1.00 0.00 C ATOM 88 O ARG A 6 -7.961 1.345 0.284 1.00 0.00 O ATOM 89 CB ARG A 6 -5.956 0.565 1.952 1.00 0.00 C ATOM 90 CG ARG A 6 -5.313 -0.173 3.134 1.00 0.00 C ATOM 91 CD ARG A 6 -6.393 -0.808 4.020 1.00 0.00 C ATOM 92 NE ARG A 6 -6.225 -2.257 4.056 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.134 -2.810 4.576 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.008 -4.108 4.599 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.188 -2.053 5.062 1.00 0.00 N ATOM 0 H ARG A 6 -5.397 -0.230 -0.809 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.836 -1.342 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.218 1.199 1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.752 1.219 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.637 -0.944 2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.714 0.522 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.331 -0.402 5.030 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.382 -0.558 3.636 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.958 -2.856 3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.747 -4.699 4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.171 -4.532 4.998 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.286 -1.038 5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.350 -2.477 5.461 1.00 0.00 H new HETATM 109 N DPR A 7 -8.471 -0.692 -0.443 1.00 0.00 N HETATM 110 CA DPR A 7 -9.683 -0.282 -1.204 1.00 0.00 C HETATM 111 CB DPR A 7 -9.779 -1.365 -2.278 1.00 0.00 C HETATM 112 CG DPR A 7 -9.215 -2.597 -1.646 1.00 0.00 C HETATM 113 CD DPR A 7 -8.237 -2.140 -0.556 1.00 0.00 C HETATM 114 C DPR A 7 -9.551 1.108 -1.842 1.00 0.00 C HETATM 115 O DPR A 7 -8.993 1.240 -2.932 1.00 0.00 O HETATM 0 HG3 DPR A 7 -10.010 -3.208 -1.218 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -8.705 -3.211 -2.388 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -7.205 -2.356 -0.832 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.428 -2.649 0.389 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.812 -1.520 -2.589 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -9.216 -1.087 -3.169 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.563 -0.199 -0.566 1.00 0.00 H new ATOM 123 N PRO A 8 -10.062 2.139 -1.205 1.00 0.00 N ATOM 124 CA PRO A 8 -10.001 3.529 -1.757 1.00 0.00 C ATOM 125 C PRO A 8 -8.572 4.024 -1.981 1.00 0.00 C ATOM 126 O PRO A 8 -8.347 4.917 -2.798 1.00 0.00 O ATOM 127 CB PRO A 8 -10.712 4.390 -0.701 1.00 0.00 C ATOM 128 CG PRO A 8 -10.742 3.568 0.544 1.00 0.00 C ATOM 129 CD PRO A 8 -10.751 2.106 0.097 1.00 0.00 C ATOM 0 HA PRO A 8 -10.468 3.577 -2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.179 5.327 -0.538 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.721 4.649 -1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.874 3.778 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.626 3.797 1.139 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.232 1.465 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.767 1.721 0.004 1.00 0.00 H new ATOM 137 N ILE A 9 -7.614 3.455 -1.252 1.00 0.00 N ATOM 138 CA ILE A 9 -6.219 3.874 -1.390 1.00 0.00 C ATOM 139 C ILE A 9 -5.279 2.672 -1.465 1.00 0.00 C ATOM 140 O ILE A 9 -5.523 1.630 -0.851 1.00 0.00 O ATOM 141 CB ILE A 9 -5.821 4.759 -0.205 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.323 4.127 1.095 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.444 6.147 -0.369 1.00 0.00 C ATOM 144 CD1 ILE A 9 -5.266 4.304 2.188 1.00 0.00 C ATOM 0 H ILE A 9 -7.773 2.714 -0.570 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.130 4.436 -2.320 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.735 4.850 -0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.260 4.593 1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.529 3.068 0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.160 6.775 0.475 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.087 6.599 -1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.530 6.057 -0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.622 3.854 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.340 3.818 1.881 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.082 5.366 2.348 1.00 0.00 H new ATOM 156 N ILE A 10 -4.195 2.834 -2.221 1.00 0.00 N ATOM 157 CA ILE A 10 -3.209 1.772 -2.372 1.00 0.00 C ATOM 158 C ILE A 10 -2.033 2.007 -1.425 1.00 0.00 C ATOM 159 O ILE A 10 -1.709 3.150 -1.102 1.00 0.00 O ATOM 160 CB ILE A 10 -2.717 1.710 -3.826 1.00 0.00 C ATOM 161 CG1 ILE A 10 -1.764 2.877 -4.121 1.00 0.00 C ATOM 162 CG2 ILE A 10 -3.919 1.795 -4.768 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.313 2.387 -4.063 1.00 0.00 C ATOM 0 H ILE A 10 -3.980 3.688 -2.736 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.676 0.820 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.185 0.771 -3.978 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.978 3.294 -5.105 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.917 3.676 -3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.575 1.751 -5.801 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.593 0.960 -4.574 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.447 2.734 -4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.360 3.218 -4.273 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.102 1.991 -3.070 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.164 1.603 -4.805 1.00 0.00 H new ATOM 175 N PHE A 11 -1.404 0.924 -0.979 1.00 0.00 N ATOM 176 CA PHE A 11 -0.272 1.032 -0.064 1.00 0.00 C ATOM 177 C PHE A 11 1.043 0.767 -0.789 1.00 0.00 C ATOM 178 O PHE A 11 1.220 -0.277 -1.415 1.00 0.00 O ATOM 179 CB PHE A 11 -0.431 0.034 1.083 1.00 0.00 C ATOM 180 CG PHE A 11 -0.405 0.772 2.401 1.00 0.00 C ATOM 181 CD1 PHE A 11 -1.449 1.643 2.732 1.00 0.00 C ATOM 182 CD2 PHE A 11 0.662 0.586 3.290 1.00 0.00 C ATOM 183 CE1 PHE A 11 -1.428 2.329 3.953 1.00 0.00 C ATOM 184 CE2 PHE A 11 0.682 1.273 4.510 1.00 0.00 C ATOM 185 CZ PHE A 11 -0.363 2.143 4.842 1.00 0.00 C ATOM 0 H PHE A 11 -1.656 -0.031 -1.233 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.253 2.047 0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.369 -0.511 0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.371 -0.703 1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.271 1.786 2.046 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.468 -0.086 3.035 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.234 3.001 4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.505 1.131 5.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.348 2.671 5.784 1.00 0.00 H new ATOM 195 N ASN A 12 1.963 1.721 -0.692 1.00 0.00 N ATOM 196 CA ASN A 12 3.264 1.586 -1.336 1.00 0.00 C ATOM 197 C ASN A 12 4.371 2.035 -0.387 1.00 0.00 C ATOM 198 O ASN A 12 4.892 3.144 -0.504 1.00 0.00 O ATOM 199 CB ASN A 12 3.308 2.428 -2.611 1.00 0.00 C ATOM 200 CG ASN A 12 2.768 3.827 -2.333 1.00 0.00 C ATOM 201 OD1 ASN A 12 2.251 4.484 -3.236 1.00 0.00 O ATOM 202 ND2 ASN A 12 2.856 4.324 -1.130 1.00 0.00 N ATOM 0 H ASN A 12 1.833 2.591 -0.177 1.00 0.00 H new ATOM 0 HA ASN A 12 3.418 0.538 -1.593 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.332 2.491 -2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.717 1.950 -3.392 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.496 5.259 -0.937 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.285 3.778 -0.383 1.00 0.00 H new ATOM 209 N GLU A 13 4.724 1.167 0.556 1.00 0.00 N ATOM 210 CA GLU A 13 5.767 1.486 1.524 1.00 0.00 C ATOM 211 C GLU A 13 7.148 1.184 0.951 1.00 0.00 C ATOM 212 O GLU A 13 7.304 0.287 0.122 1.00 0.00 O ATOM 213 CB GLU A 13 5.556 0.676 2.805 1.00 0.00 C ATOM 214 CG GLU A 13 5.901 1.542 4.019 1.00 0.00 C ATOM 215 CD GLU A 13 6.117 0.660 5.243 1.00 0.00 C ATOM 216 OE1 GLU A 13 6.643 1.161 6.224 1.00 0.00 O ATOM 217 OE2 GLU A 13 5.755 -0.503 5.183 1.00 0.00 O ATOM 0 H GLU A 13 4.306 0.243 0.670 1.00 0.00 H new ATOM 0 HA GLU A 13 5.708 2.550 1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.522 0.338 2.868 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.182 -0.216 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.800 2.125 3.817 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.097 2.253 4.210 1.00 0.00 H new ATOM 224 N ARG A 14 8.148 1.937 1.400 1.00 0.00 N ATOM 225 CA ARG A 14 9.514 1.740 0.925 1.00 0.00 C ATOM 226 C ARG A 14 9.992 0.328 1.249 1.00 0.00 C ATOM 227 O ARG A 14 10.580 0.090 2.304 1.00 0.00 O ATOM 228 CB ARG A 14 10.452 2.760 1.577 1.00 0.00 C ATOM 229 CG ARG A 14 11.804 2.740 0.861 1.00 0.00 C ATOM 230 CD ARG A 14 12.817 3.557 1.664 1.00 0.00 C ATOM 231 NE ARG A 14 12.146 4.640 2.374 1.00 0.00 N ATOM 232 CZ ARG A 14 12.709 5.226 3.425 1.00 0.00 C ATOM 233 NH1 ARG A 14 12.089 6.194 4.043 1.00 0.00 N ATOM 234 NH2 ARG A 14 13.883 4.834 3.840 1.00 0.00 N ATOM 0 H ARG A 14 8.040 2.684 2.087 1.00 0.00 H new ATOM 0 HA ARG A 14 9.525 1.880 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.015 3.757 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.584 2.525 2.633 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.154 1.714 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.702 3.152 -0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.333 2.912 2.375 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.575 3.966 0.996 1.00 0.00 H new ATOM 0 HE ARG A 14 11.228 4.953 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.172 6.501 3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.522 6.644 4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.368 4.078 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.315 5.284 4.647 1.00 0.00 H new TER 248 ARG A 14