USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 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= -0.365 (180deg=-0.365) 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 : amide:sc= -2.05! C(o=-2!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.324 -1.037 1.076 1.00 0.00 N ATOM 2 CA GLY A 1 9.266 -2.145 2.023 1.00 0.00 C ATOM 3 C GLY A 1 7.822 -2.531 2.326 1.00 0.00 C ATOM 4 O GLY A 1 7.566 -3.506 3.031 1.00 0.00 O ATOM 0 H2 GLY A 1 10.317 -0.794 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.798 -3.005 1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.773 -1.865 2.947 1.00 0.00 H new ATOM 8 N SER A 2 6.884 -1.759 1.786 1.00 0.00 N ATOM 9 CA SER A 2 5.466 -2.028 2.005 1.00 0.00 C ATOM 10 C SER A 2 4.693 -1.922 0.694 1.00 0.00 C ATOM 11 O SER A 2 4.442 -0.823 0.198 1.00 0.00 O ATOM 12 CB SER A 2 4.896 -1.035 3.018 1.00 0.00 C ATOM 13 OG SER A 2 4.542 -1.730 4.207 1.00 0.00 O ATOM 0 H SER A 2 7.077 -0.948 1.198 1.00 0.00 H new ATOM 0 HA SER A 2 5.363 -3.041 2.394 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.631 -0.262 3.240 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.022 -0.534 2.602 1.00 0.00 H new ATOM 0 HG SER A 2 4.178 -1.097 4.860 1.00 0.00 H new ATOM 19 N LYS A 3 4.319 -3.075 0.142 1.00 0.00 N ATOM 20 CA LYS A 3 3.574 -3.114 -1.113 1.00 0.00 C ATOM 21 C LYS A 3 2.227 -3.802 -0.913 1.00 0.00 C ATOM 22 O LYS A 3 2.102 -5.011 -1.107 1.00 0.00 O ATOM 23 CB LYS A 3 4.379 -3.865 -2.175 1.00 0.00 C ATOM 24 CG LYS A 3 3.542 -4.006 -3.447 1.00 0.00 C ATOM 25 CD LYS A 3 4.464 -4.266 -4.640 1.00 0.00 C ATOM 26 CE LYS A 3 5.289 -5.528 -4.383 1.00 0.00 C ATOM 27 NZ LYS A 3 5.803 -6.058 -5.678 1.00 0.00 N ATOM 0 H LYS A 3 4.519 -3.991 0.543 1.00 0.00 H new ATOM 0 HA LYS A 3 3.402 -2.090 -1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.303 -3.329 -2.393 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.662 -4.850 -1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.831 -4.825 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.960 -3.099 -3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.875 -4.383 -5.550 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.124 -3.413 -4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.120 -5.302 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.677 -6.281 -3.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.364 -6.916 -5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.003 -6.288 -6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.401 -5.340 -6.134 1.00 0.00 H new ATOM 41 N ARG A 4 1.224 -3.022 -0.521 1.00 0.00 N ATOM 42 CA ARG A 4 -0.112 -3.562 -0.295 1.00 0.00 C ATOM 43 C ARG A 4 -1.169 -2.648 -0.906 1.00 0.00 C ATOM 44 O ARG A 4 -0.856 -1.568 -1.408 1.00 0.00 O ATOM 45 CB ARG A 4 -0.366 -3.707 1.209 1.00 0.00 C ATOM 46 CG ARG A 4 -1.144 -4.997 1.480 1.00 0.00 C ATOM 47 CD ARG A 4 -0.186 -6.191 1.458 1.00 0.00 C ATOM 48 NE ARG A 4 0.174 -6.574 2.819 1.00 0.00 N ATOM 49 CZ ARG A 4 -0.600 -7.384 3.533 1.00 0.00 C ATOM 50 NH1 ARG A 4 -0.254 -7.713 4.747 1.00 0.00 N ATOM 51 NH2 ARG A 4 -1.706 -7.850 3.021 1.00 0.00 N ATOM 0 H ARG A 4 1.310 -2.019 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.176 -4.540 -0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.582 -3.723 1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.928 -2.848 1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.643 -4.936 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.922 -5.129 0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.654 -7.033 0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.712 -5.936 0.895 1.00 0.00 H new ATOM 0 HE ARG A 4 1.035 -6.213 3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.610 -7.348 5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.848 -8.335 5.296 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.977 -7.592 2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.300 -8.472 3.570 1.00 0.00 H new ATOM 65 N PHE A 5 -2.422 -3.087 -0.858 1.00 0.00 N ATOM 66 CA PHE A 5 -3.521 -2.301 -1.408 1.00 0.00 C ATOM 67 C PHE A 5 -4.722 -2.339 -0.470 1.00 0.00 C ATOM 68 O PHE A 5 -5.045 -3.385 0.091 1.00 0.00 O ATOM 69 CB PHE A 5 -3.922 -2.851 -2.779 1.00 0.00 C ATOM 70 CG PHE A 5 -2.861 -3.808 -3.267 1.00 0.00 C ATOM 71 CD1 PHE A 5 -3.123 -5.182 -3.312 1.00 0.00 C ATOM 72 CD2 PHE A 5 -1.614 -3.319 -3.676 1.00 0.00 C ATOM 73 CE1 PHE A 5 -2.138 -6.069 -3.764 1.00 0.00 C ATOM 74 CE2 PHE A 5 -0.629 -4.205 -4.128 1.00 0.00 C ATOM 75 CZ PHE A 5 -0.891 -5.579 -4.172 1.00 0.00 C ATOM 0 H PHE A 5 -2.701 -3.978 -0.447 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.189 -1.268 -1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.883 -3.361 -2.711 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.044 -2.033 -3.489 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.085 -5.559 -2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.412 -2.259 -3.643 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.340 -7.129 -3.798 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.333 -3.828 -4.443 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.131 -6.262 -4.521 1.00 0.00 H new ATOM 85 N ARG A 6 -5.387 -1.196 -0.313 1.00 0.00 N ATOM 86 CA ARG A 6 -6.560 -1.125 0.557 1.00 0.00 C ATOM 87 C ARG A 6 -7.659 -0.274 -0.075 1.00 0.00 C ATOM 88 O ARG A 6 -7.991 0.797 0.433 1.00 0.00 O ATOM 89 CB ARG A 6 -6.181 -0.536 1.927 1.00 0.00 C ATOM 90 CG ARG A 6 -5.504 -1.609 2.783 1.00 0.00 C ATOM 91 CD ARG A 6 -6.564 -2.410 3.542 1.00 0.00 C ATOM 92 NE ARG A 6 -6.835 -1.791 4.834 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.920 -1.785 5.799 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.184 -1.223 6.946 1.00 0.00 N ATOM 95 NH2 ARG A 6 -4.757 -2.342 5.597 1.00 0.00 N ATOM 0 H ARG A 6 -5.139 -0.318 -0.769 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.934 -2.140 0.692 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.511 0.313 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.072 -0.163 2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.916 -2.274 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.813 -1.144 3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.481 -2.460 2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.221 -3.435 3.686 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.742 -1.355 5.001 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.093 -0.788 7.103 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.482 -1.219 7.686 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.551 -2.781 4.700 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.054 -2.338 6.336 1.00 0.00 H new HETATM 109 N DPR A 7 -8.227 -0.735 -1.165 1.00 0.00 N HETATM 110 CA DPR A 7 -9.316 -0.020 -1.884 1.00 0.00 C HETATM 111 CB DPR A 7 -9.092 -0.464 -3.325 1.00 0.00 C HETATM 112 CG DPR A 7 -8.580 -1.867 -3.219 1.00 0.00 C HETATM 113 CD DPR A 7 -7.894 -1.995 -1.849 1.00 0.00 C HETATM 114 C DPR A 7 -9.213 1.504 -1.750 1.00 0.00 C HETATM 115 O DPR A 7 -8.475 2.144 -2.498 1.00 0.00 O HETATM 0 HG3 DPR A 7 -9.397 -2.583 -3.309 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -7.877 -2.082 -4.024 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -6.816 -2.120 -1.952 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -8.264 -2.859 -1.297 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -10.017 -0.423 -3.900 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -8.374 0.182 -3.831 1.00 0.00 H new HETATM 0 HA DPR A 7 -10.306 -0.252 -1.492 1.00 0.00 H new ATOM 123 N PRO A 8 -9.930 2.098 -0.818 1.00 0.00 N ATOM 124 CA PRO A 8 -9.893 3.571 -0.608 1.00 0.00 C ATOM 125 C PRO A 8 -8.478 4.134 -0.703 1.00 0.00 C ATOM 126 O PRO A 8 -8.290 5.304 -1.031 1.00 0.00 O ATOM 127 CB PRO A 8 -10.448 3.753 0.807 1.00 0.00 C ATOM 128 CG PRO A 8 -11.322 2.570 1.059 1.00 0.00 C ATOM 129 CD PRO A 8 -10.848 1.440 0.130 1.00 0.00 C ATOM 0 HA PRO A 8 -10.464 4.101 -1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.642 3.806 1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.014 4.681 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.258 2.261 2.102 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.366 2.815 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.343 0.653 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.687 0.975 -0.388 1.00 0.00 H new ATOM 137 N ILE A 9 -7.484 3.299 -0.405 1.00 0.00 N ATOM 138 CA ILE A 9 -6.096 3.748 -0.453 1.00 0.00 C ATOM 139 C ILE A 9 -5.161 2.617 -0.871 1.00 0.00 C ATOM 140 O ILE A 9 -5.392 1.448 -0.552 1.00 0.00 O ATOM 141 CB ILE A 9 -5.673 4.274 0.921 1.00 0.00 C ATOM 142 CG1 ILE A 9 -6.276 3.388 2.013 1.00 0.00 C ATOM 143 CG2 ILE A 9 -6.171 5.710 1.099 1.00 0.00 C ATOM 144 CD1 ILE A 9 -5.274 3.237 3.159 1.00 0.00 C ATOM 0 H ILE A 9 -7.611 2.324 -0.132 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.026 4.544 -1.194 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.586 4.257 0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.203 3.827 2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.527 2.409 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.868 6.081 2.078 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.742 6.343 0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -7.258 5.730 1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.703 2.606 3.937 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.359 2.779 2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.045 4.219 3.574 1.00 0.00 H new ATOM 156 N ILE A 10 -4.095 2.983 -1.578 1.00 0.00 N ATOM 157 CA ILE A 10 -3.110 2.007 -2.031 1.00 0.00 C ATOM 158 C ILE A 10 -1.841 2.113 -1.187 1.00 0.00 C ATOM 159 O ILE A 10 -1.498 3.195 -0.708 1.00 0.00 O ATOM 160 CB ILE A 10 -2.784 2.228 -3.516 1.00 0.00 C ATOM 161 CG1 ILE A 10 -1.899 3.471 -3.693 1.00 0.00 C ATOM 162 CG2 ILE A 10 -4.085 2.426 -4.294 1.00 0.00 C ATOM 163 CD1 ILE A 10 -0.441 3.043 -3.883 1.00 0.00 C ATOM 0 H ILE A 10 -3.892 3.945 -1.849 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.527 1.007 -1.914 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.249 1.356 -3.892 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.234 4.048 -4.555 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.987 4.119 -2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.858 2.583 -5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.712 1.541 -4.186 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.614 3.295 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.184 3.927 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.109 2.485 -3.008 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.359 2.412 -4.768 1.00 0.00 H new ATOM 175 N PHE A 11 -1.156 0.989 -1.005 1.00 0.00 N ATOM 176 CA PHE A 11 0.068 0.964 -0.211 1.00 0.00 C ATOM 177 C PHE A 11 1.262 0.573 -1.074 1.00 0.00 C ATOM 178 O PHE A 11 1.427 -0.593 -1.432 1.00 0.00 O ATOM 179 CB PHE A 11 -0.084 -0.031 0.941 1.00 0.00 C ATOM 180 CG PHE A 11 -0.265 0.720 2.238 1.00 0.00 C ATOM 181 CD1 PHE A 11 0.825 1.369 2.829 1.00 0.00 C ATOM 182 CD2 PHE A 11 -1.525 0.768 2.849 1.00 0.00 C ATOM 183 CE1 PHE A 11 0.656 2.067 4.032 1.00 0.00 C ATOM 184 CE2 PHE A 11 -1.694 1.465 4.051 1.00 0.00 C ATOM 185 CZ PHE A 11 -0.604 2.115 4.643 1.00 0.00 C ATOM 0 H PHE A 11 -1.426 0.086 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 11 0.242 1.963 0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.941 -0.681 0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.796 -0.672 1.000 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.796 1.332 2.358 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.366 0.267 2.392 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.497 2.568 4.488 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.665 1.502 4.522 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.735 2.653 5.570 1.00 0.00 H new ATOM 195 N ASN A 12 2.091 1.557 -1.408 1.00 0.00 N ATOM 196 CA ASN A 12 3.268 1.307 -2.231 1.00 0.00 C ATOM 197 C ASN A 12 4.474 2.059 -1.676 1.00 0.00 C ATOM 198 O ASN A 12 5.026 2.938 -2.338 1.00 0.00 O ATOM 199 CB ASN A 12 3.000 1.756 -3.668 1.00 0.00 C ATOM 200 CG ASN A 12 4.272 1.594 -4.507 1.00 0.00 C ATOM 201 OD1 ASN A 12 5.290 1.134 -3.990 1.00 0.00 O ATOM 202 ND2 ASN A 12 4.287 1.939 -5.774 1.00 0.00 N ATOM 0 H ASN A 12 1.970 2.529 -1.123 1.00 0.00 H new ATOM 0 HA ASN A 12 3.482 0.238 -2.218 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.191 1.165 -4.099 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.676 2.797 -3.679 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.139 1.825 -6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.447 2.321 -6.209 1.00 0.00 H new ATOM 209 N GLU A 13 4.874 1.708 -0.458 1.00 0.00 N ATOM 210 CA GLU A 13 6.014 2.359 0.179 1.00 0.00 C ATOM 211 C GLU A 13 7.242 1.453 0.143 1.00 0.00 C ATOM 212 O GLU A 13 7.134 0.254 -0.112 1.00 0.00 O ATOM 213 CB GLU A 13 5.674 2.702 1.630 1.00 0.00 C ATOM 214 CG GLU A 13 4.430 3.591 1.666 1.00 0.00 C ATOM 215 CD GLU A 13 4.709 4.846 2.485 1.00 0.00 C ATOM 216 OE1 GLU A 13 5.334 4.724 3.526 1.00 0.00 O ATOM 217 OE2 GLU A 13 4.294 5.912 2.059 1.00 0.00 O ATOM 0 H GLU A 13 4.430 0.982 0.104 1.00 0.00 H new ATOM 0 HA GLU A 13 6.237 3.274 -0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.498 1.789 2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.514 3.214 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.140 3.866 0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.594 3.043 2.099 1.00 0.00 H new ATOM 224 N ARG A 14 8.407 2.038 0.401 1.00 0.00 N ATOM 225 CA ARG A 14 9.652 1.275 0.396 1.00 0.00 C ATOM 226 C ARG A 14 9.622 0.197 1.476 1.00 0.00 C ATOM 227 O ARG A 14 9.864 0.478 2.650 1.00 0.00 O ATOM 228 CB ARG A 14 10.841 2.210 0.641 1.00 0.00 C ATOM 229 CG ARG A 14 12.144 1.471 0.333 1.00 0.00 C ATOM 230 CD ARG A 14 13.327 2.272 0.878 1.00 0.00 C ATOM 231 NE ARG A 14 12.919 3.645 1.157 1.00 0.00 N ATOM 232 CZ ARG A 14 13.571 4.388 2.045 1.00 0.00 C ATOM 233 NH1 ARG A 14 13.186 5.614 2.279 1.00 0.00 N ATOM 234 NH2 ARG A 14 14.597 3.895 2.684 1.00 0.00 N ATOM 0 H ARG A 14 8.516 3.029 0.615 1.00 0.00 H new ATOM 0 HA ARG A 14 9.760 0.798 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.756 3.096 0.012 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.841 2.552 1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.126 0.478 0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.250 1.332 -0.743 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.704 1.805 1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.143 2.267 0.155 1.00 0.00 H new ATOM 0 HE ARG A 14 12.120 4.041 0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.385 6.001 1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.686 6.184 2.961 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.899 2.938 2.502 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.096 4.467 3.365 1.00 0.00 H new TER 248 ARG A 14