USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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 HB1 : A 7 DAL CB : A 12 CYS SG :(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+ 174:sc= -0.171 (180deg=-0.204) USER MOD Single : A 9 MET CE :methyl 149:sc= -0.172 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.032 1.532 -6.731 1.00 0.00 N ATOM 2 CA ALA A 1 10.186 2.123 -8.090 1.00 0.00 C ATOM 3 C ALA A 1 10.565 3.595 -7.960 1.00 0.00 C ATOM 4 O ALA A 1 10.655 4.315 -8.953 1.00 0.00 O ATOM 5 CB ALA A 1 8.869 1.987 -8.855 1.00 0.00 C ATOM 0 H1 ALA A 1 9.676 0.559 -6.814 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.954 1.523 -6.250 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.359 2.101 -6.179 1.00 0.00 H new ATOM 0 HA ALA A 1 10.971 1.598 -8.635 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.980 2.419 -9.850 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.607 0.933 -8.944 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.080 2.512 -8.317 1.00 0.00 H new ATOM 13 N GLY A 2 10.789 4.032 -6.725 1.00 0.00 N ATOM 14 CA GLY A 2 11.162 5.418 -6.470 1.00 0.00 C ATOM 15 C GLY A 2 12.510 5.742 -7.105 1.00 0.00 C ATOM 16 O GLY A 2 12.746 6.866 -7.546 1.00 0.00 O ATOM 0 H GLY A 2 10.719 3.450 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.397 6.084 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.209 5.595 -5.395 1.00 0.00 H new ATOM 20 N GLY A 3 13.392 4.748 -7.143 1.00 0.00 N ATOM 21 CA GLY A 3 14.715 4.936 -7.722 1.00 0.00 C ATOM 22 C GLY A 3 15.710 5.386 -6.658 1.00 0.00 C ATOM 23 O GLY A 3 16.846 5.744 -6.968 1.00 0.00 O ATOM 0 H GLY A 3 13.215 3.811 -6.782 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.055 4.004 -8.174 1.00 0.00 H new ATOM 0 HA3 GLY A 3 14.667 5.678 -8.519 1.00 0.00 H new HETATM 27 N DBU A 4 15.275 5.364 -5.403 1.00 0.00 N HETATM 28 CA DBU A 4 16.114 5.758 -4.342 1.00 0.00 C HETATM 29 CB DBU A 4 17.464 5.464 -4.116 1.00 0.00 C HETATM 30 CG DBU A 4 18.358 4.623 -4.994 1.00 0.00 C HETATM 31 C DBU A 4 15.390 6.625 -3.341 1.00 0.00 C HETATM 32 O DBU A 4 15.316 7.838 -3.518 1.00 0.00 O HETATM 0 HG3 DBU A 4 17.948 3.616 -5.073 1.00 0.00 H new HETATM 0 HG2 DBU A 4 18.417 5.069 -5.987 1.00 0.00 H new HETATM 0 HG1 DBU A 4 19.356 4.575 -4.558 1.00 0.00 H new HETATM 0 HB DBU A 4 17.914 5.884 -3.217 1.00 0.00 H new HETATM 0 H2 DBU A 4 14.301 5.666 -5.422 1.00 0.00 H new ATOM 38 N ILE A 5 14.869 6.000 -2.283 1.00 0.00 N ATOM 39 CA ILE A 5 14.156 6.726 -1.230 1.00 0.00 C ATOM 40 C ILE A 5 13.071 5.850 -0.610 1.00 0.00 C ATOM 41 O ILE A 5 12.918 5.807 0.610 1.00 0.00 O ATOM 42 CB ILE A 5 13.534 8.016 -1.776 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.528 9.178 -1.595 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.237 8.329 -1.018 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.406 9.776 -0.188 1.00 0.00 C ATOM 0 H ILE A 5 14.927 4.993 -2.133 1.00 0.00 H new ATOM 0 HA ILE A 5 14.881 6.989 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 5 13.308 7.888 -2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.545 8.823 -1.758 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.336 9.948 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.799 9.247 -1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.533 7.507 -1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.457 8.456 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.116 10.596 -0.078 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.393 10.150 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.622 9.007 0.554 1.00 0.00 H new ATOM 57 N PRO A 6 12.315 5.169 -1.424 1.00 0.00 N ATOM 58 CA PRO A 6 11.212 4.294 -0.945 1.00 0.00 C ATOM 59 C PRO A 6 11.719 3.245 0.022 1.00 0.00 C ATOM 60 O PRO A 6 11.023 2.866 0.961 1.00 0.00 O ATOM 61 CB PRO A 6 10.683 3.623 -2.210 1.00 0.00 C ATOM 62 CG PRO A 6 11.132 4.494 -3.338 1.00 0.00 C ATOM 63 CD PRO A 6 12.431 5.154 -2.886 1.00 0.00 C ATOM 0 HA PRO A 6 10.450 4.862 -0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.078 2.612 -2.313 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.596 3.540 -2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.290 3.907 -4.242 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.377 5.244 -3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.304 4.589 -3.214 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.532 6.161 -3.291 1.00 0.00 H new HETATM 71 N DAL A 7 12.932 2.767 -0.234 1.00 0.00 N HETATM 72 CA DAL A 7 13.519 1.740 0.603 1.00 0.00 C HETATM 73 CB DAL A 7 13.341 2.097 2.066 1.00 0.00 C HETATM 74 C DAL A 7 14.997 1.504 0.302 1.00 0.00 C HETATM 75 O DAL A 7 15.637 0.680 0.953 1.00 0.00 O HETATM 0 HB3 DAL A 7 13.831 3.049 2.271 1.00 0.00 H new HETATM 0 HA DAL A 7 12.995 0.811 0.379 1.00 0.00 H new HETATM 0 H2 DAL A 7 12.966 2.679 -1.250 1.00 0.00 H new ATOM 80 N LEU A 8 15.546 2.212 -0.676 1.00 0.00 N ATOM 81 CA LEU A 8 16.951 2.029 -1.007 1.00 0.00 C ATOM 82 C LEU A 8 17.799 2.748 0.027 1.00 0.00 C ATOM 83 O LEU A 8 19.001 2.511 0.148 1.00 0.00 O ATOM 84 CB LEU A 8 17.242 2.610 -2.389 1.00 0.00 C ATOM 85 CG LEU A 8 16.109 2.241 -3.347 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.565 2.460 -4.791 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.719 0.773 -3.153 1.00 0.00 C ATOM 0 H LEU A 8 15.053 2.903 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 8 17.186 0.965 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.341 3.694 -2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 8 18.190 2.225 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 8 15.246 2.873 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.756 2.196 -5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.832 3.507 -4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.432 1.833 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.911 0.517 -3.839 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.581 0.138 -3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.386 0.617 -2.127 1.00 0.00 H new ATOM 99 N MET A 9 17.147 3.636 0.766 1.00 0.00 N ATOM 100 CA MET A 9 17.820 4.409 1.794 1.00 0.00 C ATOM 101 C MET A 9 18.303 3.482 2.901 1.00 0.00 C ATOM 102 O MET A 9 19.402 3.647 3.431 1.00 0.00 O ATOM 103 CB MET A 9 16.849 5.442 2.358 1.00 0.00 C ATOM 104 CG MET A 9 16.244 6.237 1.203 1.00 0.00 C ATOM 105 SD MET A 9 15.176 7.539 1.862 1.00 0.00 S ATOM 106 CE MET A 9 16.492 8.597 2.515 1.00 0.00 C ATOM 0 H MET A 9 16.152 3.837 0.670 1.00 0.00 H new ATOM 0 HA MET A 9 18.682 4.920 1.366 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.062 4.948 2.928 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.368 6.111 3.045 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.036 6.674 0.594 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.671 5.576 0.553 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.178 9.640 2.467 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.696 8.327 3.551 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.396 8.463 1.920 1.00 0.00 H new HETATM 116 N DBB A 10 17.476 2.495 3.234 1.00 0.00 N HETATM 117 CA DBB A 10 17.830 1.532 4.266 1.00 0.00 C HETATM 118 C DBB A 10 17.075 1.798 5.557 1.00 0.00 C HETATM 119 O DBB A 10 17.687 2.003 6.606 1.00 0.00 O HETATM 120 CB DBB A 10 17.539 0.113 3.776 1.00 0.00 C HETATM 121 CG DBB A 10 16.059 0.023 3.405 1.00 0.00 C HETATM 0 HG3 DBB A 10 15.450 0.246 4.281 1.00 0.00 H new HETATM 0 HG2 DBB A 10 15.837 0.742 2.616 1.00 0.00 H new HETATM 0 HG1 DBB A 10 15.833 -0.983 3.053 1.00 0.00 H new HETATM 0 HB3 DBB A 10 18.161 -0.125 2.913 1.00 0.00 H new HETATM 0 HA DBB A 10 18.895 1.636 4.472 1.00 0.00 H new ATOM 128 N GLY A 11 15.748 1.794 5.495 1.00 0.00 N ATOM 129 CA GLY A 11 14.967 2.038 6.694 1.00 0.00 C ATOM 130 C GLY A 11 13.533 2.450 6.382 1.00 0.00 C ATOM 131 O GLY A 11 13.067 3.496 6.833 1.00 0.00 O ATOM 0 H GLY A 11 15.204 1.629 4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 11 14.958 1.137 7.307 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.446 2.820 7.283 1.00 0.00 H new ATOM 135 N CYS A 12 12.835 1.623 5.614 1.00 0.00 N ATOM 136 CA CYS A 12 11.452 1.913 5.254 1.00 0.00 C ATOM 137 C CYS A 12 10.626 0.638 5.236 1.00 0.00 C ATOM 138 O CYS A 12 10.943 -0.340 5.916 1.00 0.00 O ATOM 139 CB CYS A 12 11.409 2.518 3.862 1.00 0.00 C ATOM 140 SG CYS A 12 11.882 1.242 2.688 1.00 0.00 S ATOM 0 H CYS A 12 13.200 0.751 5.230 1.00 0.00 H new ATOM 0 HA CYS A 12 11.045 2.605 5.991 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.409 2.890 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.088 3.368 3.795 1.00 0.00 H new ATOM 145 N GLY A 13 9.577 0.656 4.424 1.00 0.00 N ATOM 146 CA GLY A 13 8.709 -0.498 4.272 1.00 0.00 C ATOM 147 C GLY A 13 8.586 -0.850 2.797 1.00 0.00 C ATOM 148 O GLY A 13 7.911 -1.809 2.428 1.00 0.00 O ATOM 0 H GLY A 13 9.308 1.462 3.860 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.112 -1.345 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.725 -0.284 4.689 1.00 0.00 H new ATOM 152 N TRP A 14 9.251 -0.045 1.966 1.00 0.00 N ATOM 153 CA TRP A 14 9.236 -0.232 0.518 1.00 0.00 C ATOM 154 C TRP A 14 8.691 -1.613 0.140 1.00 0.00 C ATOM 155 O TRP A 14 7.494 -1.867 0.268 1.00 0.00 O ATOM 156 CB TRP A 14 10.657 -0.028 -0.046 1.00 0.00 C ATOM 157 CG TRP A 14 11.627 -0.971 0.602 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.398 -1.649 1.741 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.966 -1.354 0.159 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.509 -2.422 2.037 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.505 -2.269 1.090 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.760 -0.989 -0.944 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.783 -2.808 0.931 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.043 -1.528 -1.108 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.555 -2.435 -0.173 1.00 0.00 C ATOM 0 H TRP A 14 9.811 0.749 2.277 1.00 0.00 H new ATOM 0 HA TRP A 14 8.569 0.510 0.079 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.652 -0.188 -1.124 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.976 1.001 0.122 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.494 -1.599 2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.583 -3.029 2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.377 -0.287 -1.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.172 -3.508 1.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.640 -1.242 -1.961 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.545 -2.846 -0.304 1.00 0.00 H new ATOM 176 N LEU A 15 9.563 -2.494 -0.333 1.00 0.00 N ATOM 177 CA LEU A 15 9.151 -3.828 -0.726 1.00 0.00 C ATOM 178 C LEU A 15 9.552 -4.836 0.348 1.00 0.00 C ATOM 179 O LEU A 15 8.924 -5.883 0.501 1.00 0.00 O ATOM 180 CB LEU A 15 9.816 -4.193 -2.053 1.00 0.00 C ATOM 181 CG LEU A 15 11.186 -3.513 -2.140 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.033 -4.213 -3.203 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.016 -2.033 -2.513 1.00 0.00 C ATOM 0 H LEU A 15 10.558 -2.306 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 15 8.068 -3.851 -0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.929 -5.274 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.188 -3.878 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 15 11.682 -3.581 -1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.008 -3.731 -3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.163 -5.261 -2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.532 -4.147 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.995 -1.558 -2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.516 -1.956 -3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.416 -1.533 -1.753 1.00 0.00 H new HETATM 195 N DBU A 16 10.604 -4.502 1.091 1.00 0.00 N HETATM 196 CA DBU A 16 11.123 -5.300 2.133 1.00 0.00 C HETATM 197 CB DBU A 16 12.238 -6.147 2.112 1.00 0.00 C HETATM 198 CG DBU A 16 13.144 -6.384 0.929 1.00 0.00 C HETATM 199 C DBU A 16 10.303 -5.158 3.395 1.00 0.00 C HETATM 200 O DBU A 16 9.788 -6.151 3.908 1.00 0.00 O HETATM 0 HG3 DBU A 16 12.563 -6.791 0.102 1.00 0.00 H new HETATM 0 HG2 DBU A 16 13.598 -5.441 0.624 1.00 0.00 H new HETATM 0 HG1 DBU A 16 13.926 -7.091 1.206 1.00 0.00 H new HETATM 0 HB DBU A 16 12.472 -6.683 3.032 1.00 0.00 H new ATOM 206 N GLY A 17 10.172 -3.935 3.908 1.00 0.00 N ATOM 207 CA GLY A 17 9.398 -3.717 5.126 1.00 0.00 C ATOM 208 C GLY A 17 10.269 -3.120 6.228 1.00 0.00 C ATOM 209 O GLY A 17 9.788 -2.369 7.077 1.00 0.00 O ATOM 0 H GLY A 17 10.585 -3.093 3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.563 -3.049 4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.973 -4.662 5.465 1.00 0.00 H new ATOM 213 N LEU A 18 11.554 -3.455 6.203 1.00 0.00 N ATOM 214 CA LEU A 18 12.491 -2.946 7.197 1.00 0.00 C ATOM 215 C LEU A 18 13.922 -3.140 6.714 1.00 0.00 C ATOM 216 O LEU A 18 14.587 -4.105 7.089 1.00 0.00 O ATOM 217 CB LEU A 18 12.301 -3.670 8.532 1.00 0.00 C ATOM 218 CG LEU A 18 11.876 -5.116 8.275 1.00 0.00 C ATOM 219 CD1 LEU A 18 12.458 -6.021 9.362 1.00 0.00 C ATOM 220 CD2 LEU A 18 10.349 -5.208 8.300 1.00 0.00 C ATOM 0 H LEU A 18 11.970 -4.075 5.508 1.00 0.00 H new ATOM 0 HA LEU A 18 12.297 -1.883 7.339 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.229 -3.649 9.104 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.546 -3.159 9.130 1.00 0.00 H new ATOM 0 HG LEU A 18 12.246 -5.436 7.301 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.155 -7.052 9.178 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.546 -5.955 9.347 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.089 -5.702 10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.044 -6.238 8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.981 -4.888 9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.933 -4.563 7.526 1.00 0.00 H new ATOM 232 N CYS A 19 14.381 -2.217 5.873 1.00 0.00 N ATOM 233 CA CYS A 19 15.731 -2.281 5.321 1.00 0.00 C ATOM 234 C CYS A 19 16.347 -3.660 5.529 1.00 0.00 C ATOM 235 O CYS A 19 17.323 -3.810 6.264 1.00 0.00 O ATOM 236 CB CYS A 19 16.617 -1.224 5.980 1.00 0.00 C ATOM 237 SG CYS A 19 18.146 -1.052 5.027 1.00 0.00 S ATOM 0 H CYS A 19 13.836 -1.414 5.558 1.00 0.00 H new ATOM 0 HA CYS A 19 15.664 -2.089 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.093 -0.269 6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.844 -1.511 7.007 1.00 0.00 H new ATOM 242 N VAL A 20 15.773 -4.659 4.871 1.00 0.00 N ATOM 243 CA VAL A 20 16.276 -6.021 4.982 1.00 0.00 C ATOM 244 C VAL A 20 17.687 -6.113 4.409 1.00 0.00 C ATOM 245 O VAL A 20 18.571 -6.728 5.006 1.00 0.00 O ATOM 246 CB VAL A 20 15.354 -6.981 4.229 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.981 -8.377 4.205 1.00 0.00 C ATOM 248 CG2 VAL A 20 13.999 -7.046 4.938 1.00 0.00 C ATOM 0 H VAL A 20 14.964 -4.553 4.259 1.00 0.00 H new ATOM 0 HA VAL A 20 16.302 -6.297 6.036 1.00 0.00 H new ATOM 0 HB VAL A 20 15.216 -6.626 3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.324 -9.062 3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.948 -8.333 3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 20 16.118 -8.732 5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 20 13.341 -7.730 4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.139 -7.402 5.959 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.551 -6.053 4.958 1.00 0.00 H new ATOM 258 N ARG A 21 17.887 -5.496 3.249 1.00 0.00 N ATOM 259 CA ARG A 21 19.193 -5.512 2.602 1.00 0.00 C ATOM 260 C ARG A 21 20.247 -4.877 3.505 1.00 0.00 C ATOM 261 O ARG A 21 21.420 -5.009 3.197 1.00 0.00 O ATOM 262 CB ARG A 21 19.131 -4.752 1.275 1.00 0.00 C ATOM 263 CG ARG A 21 20.478 -4.870 0.559 1.00 0.00 C ATOM 264 CD ARG A 21 20.452 -4.038 -0.724 1.00 0.00 C ATOM 265 NE ARG A 21 19.476 -4.585 -1.659 1.00 0.00 N ATOM 266 CZ ARG A 21 19.706 -5.722 -2.307 1.00 0.00 C ATOM 267 NH1 ARG A 21 20.821 -6.372 -2.110 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 18.818 -6.189 -3.142 1.00 0.00 N ATOM 269 OXT ARG A 21 19.866 -4.267 4.490 1.00 0.00 O ATOM 0 H ARG A 21 17.167 -4.982 2.741 1.00 0.00 H new ATOM 0 HA ARG A 21 19.469 -6.549 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.337 -5.157 0.648 1.00 0.00 H new ATOM 0 HB3 ARG A 21 18.892 -3.704 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 21 21.280 -4.525 1.212 1.00 0.00 H new ATOM 0 HG3 ARG A 21 20.686 -5.914 0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.202 -3.003 -0.490 1.00 0.00 H new ATOM 0 HD3 ARG A 21 21.441 -4.031 -1.182 1.00 0.00 H new ATOM 0 HE ARG A 21 18.601 -4.086 -1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.516 -6.007 -1.459 1.00 0.00 H new ATOM 0 HH12 ARG A 21 20.997 -7.245 -2.608 1.00 0.00 H new ATOM 0 HH21 ARG A 21 17.947 -5.681 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 21 18.995 -7.062 -3.639 1.00 0.00 H new TER 283 ARG A 21