USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 3 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -173:sc= -0.16 (180deg=-0.247) USER MOD Single : A 4 THR OG1 : rot 44:sc= 0.647 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.265 -0.992 -0.861 1.00 0.00 N ATOM 2 CA CYS A 1 1.611 -0.750 -1.454 1.00 0.00 C ATOM 3 C CYS A 1 1.929 -1.856 -2.454 1.00 0.00 C ATOM 4 O CYS A 1 2.898 -1.764 -3.209 1.00 0.00 O ATOM 5 CB CYS A 1 2.660 -0.735 -0.342 1.00 0.00 C ATOM 6 SG CYS A 1 3.875 0.566 -0.675 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.005 -0.180 -0.270 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.433 -1.113 -1.622 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.293 -1.852 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 1 1.620 0.211 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.181 -0.562 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.156 -1.704 -0.282 1.00 0.00 H new ATOM 13 N ARG A 2 1.109 -2.901 -2.454 1.00 0.00 N ATOM 14 CA ARG A 2 1.313 -4.020 -3.362 1.00 0.00 C ATOM 15 C ARG A 2 0.789 -3.690 -4.753 1.00 0.00 C ATOM 16 O ARG A 2 0.688 -2.523 -5.133 1.00 0.00 O ATOM 17 CB ARG A 2 0.601 -5.256 -2.829 1.00 0.00 C ATOM 18 CG ARG A 2 1.341 -6.511 -3.295 1.00 0.00 C ATOM 19 CD ARG A 2 2.402 -6.906 -2.267 1.00 0.00 C ATOM 20 NE ARG A 2 1.831 -7.804 -1.270 1.00 0.00 N ATOM 21 CZ ARG A 2 2.378 -7.931 -0.065 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.847 -8.741 0.811 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.445 -7.245 0.242 1.00 0.00 N ATOM 0 H ARG A 2 0.301 -2.995 -1.838 1.00 0.00 H new ATOM 0 HA ARG A 2 2.383 -4.215 -3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.564 -5.226 -1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.430 -5.276 -3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.634 -7.329 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.810 -6.328 -4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.240 -7.392 -2.767 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.796 -6.014 -1.780 1.00 0.00 H new ATOM 0 HE ARG A 2 0.997 -8.344 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.013 -9.276 0.571 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.267 -8.838 1.736 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.859 -6.612 -0.442 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.865 -7.342 1.166 1.00 0.00 H new HETATM 37 N DTR A 3 0.467 -4.730 -5.513 1.00 0.00 N HETATM 38 CA DTR A 3 -0.034 -4.551 -6.866 1.00 0.00 C HETATM 39 CB DTR A 3 -0.297 -5.915 -7.507 1.00 0.00 C HETATM 40 CG DTR A 3 0.462 -6.966 -6.763 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.071 -7.817 -5.859 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.930 -8.643 -5.378 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.150 -8.354 -5.953 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.436 -8.879 -5.813 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.483 -8.344 -6.564 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.237 -7.289 -7.450 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.944 -6.762 -7.589 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.879 -7.288 -6.841 1.00 0.00 C HETATM 49 C DTR A 3 0.977 -3.772 -7.704 1.00 0.00 C HETATM 50 O DTR A 3 0.725 -3.453 -8.866 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.056 -6.873 -8.037 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.621 -9.701 -5.122 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.491 -8.747 -6.461 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.766 -5.940 -8.282 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.783 -9.376 -4.684 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.118 -7.848 -5.558 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.364 -6.139 -7.488 1.00 0.00 H new HETATM 0 HB2 DTR A 3 0.008 -5.903 -8.553 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.966 -3.988 -6.824 1.00 0.00 H new HETATM 0 H DTR A 3 0.591 -5.669 -5.135 1.00 0.00 H new ATOM 61 N THR A 4 2.124 -3.474 -7.098 1.00 0.00 N ATOM 62 CA THR A 4 3.185 -2.735 -7.776 1.00 0.00 C ATOM 63 C THR A 4 4.524 -2.983 -7.061 1.00 0.00 C ATOM 64 O THR A 4 4.681 -2.578 -5.909 1.00 0.00 O ATOM 65 CB THR A 4 2.877 -1.232 -7.745 1.00 0.00 C ATOM 66 OG1 THR A 4 2.597 -0.839 -6.409 1.00 0.00 O ATOM 67 CG2 THR A 4 1.668 -0.918 -8.632 1.00 0.00 C ATOM 0 H THR A 4 2.342 -3.734 -6.136 1.00 0.00 H new ATOM 0 HA THR A 4 3.247 -3.075 -8.810 1.00 0.00 H new ATOM 0 HB THR A 4 3.741 -0.684 -8.121 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.250 -1.249 -5.804 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.461 0.152 -8.600 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.883 -1.216 -9.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.799 -1.466 -8.269 1.00 0.00 H new ATOM 75 N PRO A 5 5.487 -3.633 -7.685 1.00 0.00 N ATOM 76 CA PRO A 5 6.798 -3.905 -7.033 1.00 0.00 C ATOM 77 C PRO A 5 7.710 -2.682 -7.039 1.00 0.00 C ATOM 78 O PRO A 5 8.915 -2.792 -6.809 1.00 0.00 O ATOM 79 CB PRO A 5 7.392 -5.035 -7.870 1.00 0.00 C ATOM 80 CG PRO A 5 6.800 -4.876 -9.231 1.00 0.00 C ATOM 81 CD PRO A 5 5.450 -4.174 -9.058 1.00 0.00 C ATOM 0 HA PRO A 5 6.685 -4.164 -5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.479 -4.968 -7.905 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.146 -6.009 -7.446 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.459 -4.290 -9.871 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.670 -5.846 -9.710 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.318 -3.381 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.621 -4.870 -9.188 1.00 0.00 H new ATOM 89 N VAL A 6 7.128 -1.518 -7.303 1.00 0.00 N ATOM 90 CA VAL A 6 7.898 -0.279 -7.336 1.00 0.00 C ATOM 91 C VAL A 6 7.895 0.389 -5.964 1.00 0.00 C ATOM 92 O VAL A 6 8.756 1.216 -5.665 1.00 0.00 O ATOM 93 CB VAL A 6 7.305 0.677 -8.373 1.00 0.00 C ATOM 94 CG1 VAL A 6 5.904 1.106 -7.931 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.200 1.913 -8.495 1.00 0.00 C ATOM 0 H VAL A 6 6.133 -1.405 -7.496 1.00 0.00 H new ATOM 0 HA VAL A 6 8.926 -0.518 -7.609 1.00 0.00 H new ATOM 0 HB VAL A 6 7.243 0.173 -9.338 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.482 1.787 -8.670 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.266 0.227 -7.841 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.965 1.610 -6.966 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.779 2.595 -9.233 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.260 2.415 -7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.199 1.609 -8.809 1.00 0.00 H new ATOM 105 N CYS A 7 6.923 0.024 -5.136 1.00 0.00 N ATOM 106 CA CYS A 7 6.818 0.594 -3.797 1.00 0.00 C ATOM 107 C CYS A 7 7.735 -0.144 -2.828 1.00 0.00 C ATOM 108 O CYS A 7 8.195 -1.248 -3.120 1.00 0.00 O ATOM 109 CB CYS A 7 5.372 0.505 -3.304 1.00 0.00 C ATOM 110 SG CYS A 7 5.329 -0.371 -1.720 1.00 0.00 S ATOM 0 H CYS A 7 6.201 -0.659 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 7 7.122 1.640 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.953 1.505 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.758 -0.017 -4.038 1.00 0.00 H new HETATM 115 N NH2 A 8 8.030 0.404 -1.681 1.00 0.00 N TER 118 NH2 A 8