USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (20 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 4 DBU H : A 4 DBU N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 7 DAL HB2 : A 7 DAL CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 DAL H2 : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 7 DAL H : A 7 DAL N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB2 : A 10 DBB CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 MET C :(H bumps) USER MOD NoAdj-H: A 10 DBB H : A 10 DBB N : A 9 MET C :(H bumps) USER MOD NoAdj-H: A 16 DBU H2 : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD NoAdj-H: A 16 DBU H : A 16 DBU N : A 15 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -162:sc= -0.235 (180deg=-0.723) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.422 9.232 -7.457 1.00 0.00 N ATOM 2 CA ALA A 1 7.923 7.835 -7.587 1.00 0.00 C ATOM 3 C ALA A 1 9.377 7.861 -8.046 1.00 0.00 C ATOM 4 O ALA A 1 9.693 7.445 -9.160 1.00 0.00 O ATOM 5 CB ALA A 1 7.067 7.083 -8.607 1.00 0.00 C ATOM 0 H1 ALA A 1 6.430 9.217 -7.144 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.998 9.744 -6.759 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.487 9.711 -8.378 1.00 0.00 H new ATOM 0 HA ALA A 1 7.860 7.329 -6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.431 6.060 -8.704 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.030 7.068 -8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.129 7.584 -9.573 1.00 0.00 H new ATOM 13 N GLY A 2 10.258 8.351 -7.179 1.00 0.00 N ATOM 14 CA GLY A 2 11.677 8.426 -7.507 1.00 0.00 C ATOM 15 C GLY A 2 12.264 7.034 -7.711 1.00 0.00 C ATOM 16 O GLY A 2 13.106 6.828 -8.585 1.00 0.00 O ATOM 0 H GLY A 2 10.017 8.699 -6.251 1.00 0.00 H new ATOM 0 HA2 GLY A 2 11.814 9.019 -8.411 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.213 8.937 -6.707 1.00 0.00 H new ATOM 20 N GLY A 3 11.814 6.082 -6.901 1.00 0.00 N ATOM 21 CA GLY A 3 12.302 4.711 -7.002 1.00 0.00 C ATOM 22 C GLY A 3 13.478 4.480 -6.059 1.00 0.00 C ATOM 23 O GLY A 3 14.015 3.376 -5.978 1.00 0.00 O ATOM 0 H GLY A 3 11.117 6.232 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.497 4.016 -6.763 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.607 4.504 -8.028 1.00 0.00 H new HETATM 27 N DBU A 4 13.871 5.531 -5.347 1.00 0.00 N HETATM 28 CA DBU A 4 14.945 5.461 -4.434 1.00 0.00 C HETATM 29 CB DBU A 4 16.137 4.726 -4.498 1.00 0.00 C HETATM 30 CG DBU A 4 16.527 3.804 -5.628 1.00 0.00 C HETATM 31 C DBU A 4 14.678 6.350 -3.244 1.00 0.00 C HETATM 32 O DBU A 4 14.765 7.569 -3.368 1.00 0.00 O HETATM 0 HG3 DBU A 4 15.784 3.012 -5.724 1.00 0.00 H new HETATM 0 HG2 DBU A 4 16.577 4.370 -6.558 1.00 0.00 H new HETATM 0 HG1 DBU A 4 17.502 3.364 -5.418 1.00 0.00 H new HETATM 0 HB DBU A 4 16.836 4.828 -3.668 1.00 0.00 H new HETATM 0 H2 DBU A 4 13.067 6.125 -5.144 1.00 0.00 H new ATOM 38 N ILE A 5 14.357 5.740 -2.100 1.00 0.00 N ATOM 39 CA ILE A 5 14.077 6.488 -0.870 1.00 0.00 C ATOM 40 C ILE A 5 13.001 5.785 -0.043 1.00 0.00 C ATOM 41 O ILE A 5 13.102 5.706 1.181 1.00 0.00 O ATOM 42 CB ILE A 5 13.624 7.913 -1.191 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.855 8.837 -1.269 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.665 8.408 -0.101 1.00 0.00 C ATOM 45 CD1 ILE A 5 15.112 9.524 0.078 1.00 0.00 C ATOM 0 H ILE A 5 14.284 4.728 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 5 15.000 6.532 -0.291 1.00 0.00 H new ATOM 0 HB ILE A 5 13.106 7.923 -2.150 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.731 8.258 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.701 9.590 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.344 9.424 -0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.795 7.753 -0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.174 8.399 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.986 10.170 -0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.243 10.122 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.290 8.769 0.844 1.00 0.00 H new ATOM 57 N PRO A 6 11.979 5.280 -0.686 1.00 0.00 N ATOM 58 CA PRO A 6 10.857 4.568 0.003 1.00 0.00 C ATOM 59 C PRO A 6 11.338 3.328 0.747 1.00 0.00 C ATOM 60 O PRO A 6 10.537 2.511 1.201 1.00 0.00 O ATOM 61 CB PRO A 6 9.903 4.184 -1.131 1.00 0.00 C ATOM 62 CG PRO A 6 10.287 5.050 -2.287 1.00 0.00 C ATOM 63 CD PRO A 6 11.777 5.332 -2.136 1.00 0.00 C ATOM 0 HA PRO A 6 10.387 5.194 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.998 3.128 -1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.865 4.351 -0.844 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.080 4.549 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.714 5.977 -2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.383 4.589 -2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.047 6.305 -2.546 1.00 0.00 H new HETATM 71 N DAL A 7 12.651 3.208 0.874 1.00 0.00 N HETATM 72 CA DAL A 7 13.255 2.089 1.569 1.00 0.00 C HETATM 73 CB DAL A 7 13.690 2.543 2.954 1.00 0.00 C HETATM 74 C DAL A 7 14.479 1.597 0.816 1.00 0.00 C HETATM 75 O DAL A 7 15.095 0.609 1.198 1.00 0.00 O HETATM 0 HB3 DAL A 7 14.415 3.352 2.861 1.00 0.00 H new HETATM 0 HB1 DAL A 7 14.146 1.707 3.484 1.00 0.00 H new HETATM 0 HA DAL A 7 12.526 1.282 1.639 1.00 0.00 H new ATOM 80 N LEU A 8 14.836 2.309 -0.244 1.00 0.00 N ATOM 81 CA LEU A 8 16.011 1.963 -1.023 1.00 0.00 C ATOM 82 C LEU A 8 17.248 2.320 -0.213 1.00 0.00 C ATOM 83 O LEU A 8 18.247 1.599 -0.214 1.00 0.00 O ATOM 84 CB LEU A 8 16.015 2.723 -2.350 1.00 0.00 C ATOM 85 CG LEU A 8 14.892 2.199 -3.253 1.00 0.00 C ATOM 86 CD1 LEU A 8 15.211 0.771 -3.683 1.00 0.00 C ATOM 87 CD2 LEU A 8 13.562 2.213 -2.495 1.00 0.00 C ATOM 0 H LEU A 8 14.329 3.127 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 8 16.004 0.896 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 8 15.881 3.789 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 8 16.978 2.603 -2.845 1.00 0.00 H new ATOM 0 HG LEU A 8 14.812 2.840 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.413 0.398 -4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.153 0.758 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.295 0.136 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.770 1.839 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.639 1.577 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.329 3.233 -2.188 1.00 0.00 H new ATOM 99 N MET A 9 17.153 3.452 0.481 1.00 0.00 N ATOM 100 CA MET A 9 18.244 3.938 1.314 1.00 0.00 C ATOM 101 C MET A 9 18.520 2.961 2.453 1.00 0.00 C ATOM 102 O MET A 9 19.674 2.650 2.751 1.00 0.00 O ATOM 103 CB MET A 9 17.880 5.314 1.882 1.00 0.00 C ATOM 104 CG MET A 9 16.936 6.036 0.920 1.00 0.00 C ATOM 105 SD MET A 9 17.054 7.819 1.203 1.00 0.00 S ATOM 106 CE MET A 9 16.413 7.829 2.896 1.00 0.00 C ATOM 0 H MET A 9 16.327 4.050 0.481 1.00 0.00 H new ATOM 0 HA MET A 9 19.144 4.023 0.705 1.00 0.00 H new ATOM 0 HB2 MET A 9 17.405 5.202 2.857 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.783 5.906 2.034 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.198 5.801 -0.112 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.911 5.698 1.074 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.098 8.839 3.160 1.00 0.00 H new ATOM 0 HE2 MET A 9 15.561 7.153 2.966 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.194 7.501 3.583 1.00 0.00 H new HETATM 116 N DBB A 10 17.452 2.462 3.072 1.00 0.00 N HETATM 117 CA DBB A 10 17.594 1.500 4.160 1.00 0.00 C HETATM 118 C DBB A 10 16.903 1.986 5.435 1.00 0.00 C HETATM 119 O DBB A 10 17.503 1.996 6.510 1.00 0.00 O HETATM 120 CB DBB A 10 17.011 0.145 3.726 1.00 0.00 C HETATM 121 CG DBB A 10 17.236 -0.034 2.230 1.00 0.00 C HETATM 0 HG3 DBB A 10 16.739 0.771 1.688 1.00 0.00 H new HETATM 0 HG2 DBB A 10 18.305 -0.008 2.017 1.00 0.00 H new HETATM 0 HG1 DBB A 10 16.826 -0.993 1.913 1.00 0.00 H new HETATM 0 HB3 DBB A 10 17.488 -0.665 4.278 1.00 0.00 H new HETATM 0 HA DBB A 10 18.655 1.390 4.382 1.00 0.00 H new ATOM 128 N GLY A 11 15.642 2.384 5.314 1.00 0.00 N ATOM 129 CA GLY A 11 14.886 2.860 6.463 1.00 0.00 C ATOM 130 C GLY A 11 13.408 3.038 6.119 1.00 0.00 C ATOM 131 O GLY A 11 12.833 4.103 6.345 1.00 0.00 O ATOM 0 H GLY A 11 15.124 2.386 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.988 2.153 7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.299 3.809 6.805 1.00 0.00 H new ATOM 135 N CYS A 12 12.795 1.989 5.572 1.00 0.00 N ATOM 136 CA CYS A 12 11.381 2.045 5.204 1.00 0.00 C ATOM 137 C CYS A 12 10.789 0.654 5.091 1.00 0.00 C ATOM 138 O CYS A 12 11.296 -0.314 5.657 1.00 0.00 O ATOM 139 CB CYS A 12 11.195 2.733 3.851 1.00 0.00 C ATOM 140 SG CYS A 12 12.579 3.839 3.539 1.00 0.00 S ATOM 0 H CYS A 12 13.250 1.098 5.375 1.00 0.00 H new ATOM 0 HA CYS A 12 10.876 2.607 5.990 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.127 1.987 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.260 3.293 3.842 1.00 0.00 H new ATOM 145 N GLY A 13 9.718 0.578 4.316 1.00 0.00 N ATOM 146 CA GLY A 13 9.035 -0.678 4.066 1.00 0.00 C ATOM 147 C GLY A 13 8.970 -0.916 2.568 1.00 0.00 C ATOM 148 O GLY A 13 8.268 -1.810 2.095 1.00 0.00 O ATOM 0 H GLY A 13 9.301 1.381 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.563 -1.497 4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.030 -0.650 4.487 1.00 0.00 H new ATOM 152 N TRP A 14 9.717 -0.093 1.836 1.00 0.00 N ATOM 153 CA TRP A 14 9.770 -0.182 0.385 1.00 0.00 C ATOM 154 C TRP A 14 9.225 -1.528 -0.104 1.00 0.00 C ATOM 155 O TRP A 14 8.014 -1.744 -0.110 1.00 0.00 O ATOM 156 CB TRP A 14 11.218 0.036 -0.089 1.00 0.00 C ATOM 157 CG TRP A 14 12.156 -0.909 0.614 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.854 -1.637 1.713 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.535 -1.247 0.272 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.957 -2.394 2.070 1.00 0.00 N ATOM 161 CE2 TRP A 14 14.018 -2.187 1.213 1.00 0.00 C ATOM 162 CE3 TRP A 14 14.406 -0.832 -0.748 1.00 0.00 C ATOM 163 CZ2 TRP A 14 15.317 -2.696 1.138 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.711 -1.340 -0.826 1.00 0.00 C ATOM 165 CH2 TRP A 14 16.165 -2.269 0.112 1.00 0.00 C ATOM 0 H TRP A 14 10.297 0.647 2.231 1.00 0.00 H new ATOM 0 HA TRP A 14 9.138 0.597 -0.042 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.280 -0.117 -1.166 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.518 1.066 0.105 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.905 -1.629 2.229 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.982 -3.027 2.869 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.068 -0.114 -1.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.663 -3.414 1.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 16.369 -1.010 -1.617 1.00 0.00 H new ATOM 0 HH2 TRP A 14 17.170 -2.657 0.045 1.00 0.00 H new ATOM 176 N LEU A 15 10.113 -2.425 -0.512 1.00 0.00 N ATOM 177 CA LEU A 15 9.698 -3.732 -0.992 1.00 0.00 C ATOM 178 C LEU A 15 10.020 -4.796 0.051 1.00 0.00 C ATOM 179 O LEU A 15 9.364 -5.836 0.120 1.00 0.00 O ATOM 180 CB LEU A 15 10.425 -4.050 -2.298 1.00 0.00 C ATOM 181 CG LEU A 15 11.832 -3.448 -2.254 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.698 -4.110 -3.323 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.762 -1.939 -2.515 1.00 0.00 C ATOM 0 H LEU A 15 11.121 -2.270 -0.519 1.00 0.00 H new ATOM 0 HA LEU A 15 8.622 -3.725 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.483 -5.129 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.870 -3.645 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 15 12.267 -3.620 -1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.701 -3.684 -3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.754 -5.182 -3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.258 -3.938 -4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.767 -1.517 -2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.325 -1.760 -3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.145 -1.466 -1.751 1.00 0.00 H new HETATM 195 N DBU A 16 11.038 -4.521 0.861 1.00 0.00 N HETATM 196 CA DBU A 16 11.500 -5.367 1.891 1.00 0.00 C HETATM 197 CB DBU A 16 12.613 -6.218 1.880 1.00 0.00 C HETATM 198 CG DBU A 16 13.564 -6.400 0.721 1.00 0.00 C HETATM 199 C DBU A 16 10.616 -5.263 3.112 1.00 0.00 C HETATM 200 O DBU A 16 10.198 -6.269 3.685 1.00 0.00 O HETATM 0 HG3 DBU A 16 13.015 -6.765 -0.147 1.00 0.00 H new HETATM 0 HG2 DBU A 16 14.030 -5.445 0.479 1.00 0.00 H new HETATM 0 HG1 DBU A 16 14.335 -7.122 0.992 1.00 0.00 H new HETATM 0 HB DBU A 16 12.809 -6.797 2.783 1.00 0.00 H new ATOM 206 N GLY A 17 10.327 -4.030 3.520 1.00 0.00 N ATOM 207 CA GLY A 17 9.485 -3.800 4.691 1.00 0.00 C ATOM 208 C GLY A 17 10.310 -3.237 5.843 1.00 0.00 C ATOM 209 O GLY A 17 10.009 -2.171 6.379 1.00 0.00 O ATOM 0 H GLY A 17 10.660 -3.182 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.683 -3.107 4.438 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.014 -4.734 4.996 1.00 0.00 H new ATOM 213 N LEU A 18 11.357 -3.961 6.214 1.00 0.00 N ATOM 214 CA LEU A 18 12.229 -3.524 7.296 1.00 0.00 C ATOM 215 C LEU A 18 13.556 -3.029 6.731 1.00 0.00 C ATOM 216 O LEU A 18 14.474 -2.690 7.476 1.00 0.00 O ATOM 217 CB LEU A 18 12.470 -4.677 8.270 1.00 0.00 C ATOM 218 CG LEU A 18 11.152 -5.037 8.957 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.328 -6.326 9.760 1.00 0.00 C ATOM 220 CD2 LEU A 18 10.741 -3.900 9.897 1.00 0.00 C ATOM 0 H LEU A 18 11.622 -4.848 5.785 1.00 0.00 H new ATOM 0 HA LEU A 18 11.747 -2.705 7.830 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.865 -5.542 7.738 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.215 -4.392 9.013 1.00 0.00 H new ATOM 0 HG LEU A 18 10.378 -5.184 8.204 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.388 -6.581 10.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.620 -7.135 9.090 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.102 -6.182 10.514 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.802 -4.155 10.388 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.515 -3.753 10.650 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.613 -2.982 9.323 1.00 0.00 H new ATOM 232 N CYS A 19 13.645 -3.000 5.404 1.00 0.00 N ATOM 233 CA CYS A 19 14.860 -2.558 4.733 1.00 0.00 C ATOM 234 C CYS A 19 15.931 -3.634 4.826 1.00 0.00 C ATOM 235 O CYS A 19 17.005 -3.417 5.389 1.00 0.00 O ATOM 236 CB CYS A 19 15.367 -1.259 5.359 1.00 0.00 C ATOM 237 SG CYS A 19 15.255 0.072 4.138 1.00 0.00 S ATOM 0 H CYS A 19 12.891 -3.277 4.775 1.00 0.00 H new ATOM 0 HA CYS A 19 14.632 -2.376 3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.776 -1.011 6.241 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.398 -1.379 5.690 1.00 0.00 H new ATOM 242 N VAL A 20 15.622 -4.800 4.273 1.00 0.00 N ATOM 243 CA VAL A 20 16.547 -5.924 4.293 1.00 0.00 C ATOM 244 C VAL A 20 17.824 -5.582 3.531 1.00 0.00 C ATOM 245 O VAL A 20 18.929 -5.848 4.004 1.00 0.00 O ATOM 246 CB VAL A 20 15.877 -7.140 3.654 1.00 0.00 C ATOM 247 CG1 VAL A 20 16.836 -8.331 3.686 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.599 -7.481 4.426 1.00 0.00 C ATOM 0 H VAL A 20 14.736 -4.991 3.805 1.00 0.00 H new ATOM 0 HA VAL A 20 16.810 -6.147 5.327 1.00 0.00 H new ATOM 0 HB VAL A 20 15.623 -6.914 2.618 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.356 -9.197 3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 20 17.741 -8.084 3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.095 -8.562 4.719 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.120 -8.348 3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.849 -7.707 5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.917 -6.631 4.394 1.00 0.00 H new ATOM 258 N ARG A 21 17.663 -4.993 2.351 1.00 0.00 N ATOM 259 CA ARG A 21 18.808 -4.617 1.529 1.00 0.00 C ATOM 260 C ARG A 21 19.147 -3.142 1.720 1.00 0.00 C ATOM 261 O ARG A 21 20.320 -2.812 1.669 1.00 0.00 O ATOM 262 CB ARG A 21 18.504 -4.887 0.054 1.00 0.00 C ATOM 263 CG ARG A 21 19.741 -4.576 -0.790 1.00 0.00 C ATOM 264 CD ARG A 21 19.441 -4.863 -2.262 1.00 0.00 C ATOM 265 NE ARG A 21 18.398 -3.966 -2.749 1.00 0.00 N ATOM 266 CZ ARG A 21 17.516 -4.364 -3.662 1.00 0.00 C ATOM 267 NH1 ARG A 21 17.574 -5.575 -4.144 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 16.593 -3.540 -4.078 1.00 0.00 N ATOM 269 OXT ARG A 21 18.226 -2.365 1.916 1.00 0.00 O ATOM 0 H ARG A 21 16.756 -4.766 1.944 1.00 0.00 H new ATOM 0 HA ARG A 21 19.664 -5.216 1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.210 -5.928 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 21 17.665 -4.273 -0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.027 -3.532 -0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 21 20.584 -5.181 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.346 -4.737 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 21 19.124 -5.899 -2.381 1.00 0.00 H new ATOM 0 HE ARG A 21 18.344 -3.016 -2.382 1.00 0.00 H new ATOM 0 HH11 ARG A 21 18.296 -6.218 -3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 21 16.897 -5.878 -4.844 1.00 0.00 H new ATOM 0 HH21 ARG A 21 16.549 -2.592 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.916 -3.844 -4.778 1.00 0.00 H new TER 283 ARG A 21