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+ -176:sc= -0.172 (180deg=-0.224) USER MOD Single : A 4 THR OG1 : rot 140:sc= -1.82! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.390 -1.019 -0.782 1.00 0.00 N ATOM 2 CA CYS A 1 1.693 -0.752 -1.455 1.00 0.00 C ATOM 3 C CYS A 1 1.977 -1.858 -2.464 1.00 0.00 C ATOM 4 O CYS A 1 2.929 -1.774 -3.239 1.00 0.00 O ATOM 5 CB CYS A 1 2.805 -0.705 -0.405 1.00 0.00 C ATOM 6 SG CYS A 1 3.897 0.699 -0.743 1.00 0.00 S ATOM 0 H1 CYS A 1 0.162 -0.231 -0.143 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.358 -1.112 -1.498 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.456 -1.901 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 1 1.650 0.205 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.374 -0.612 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.374 -1.634 -0.421 1.00 0.00 H new ATOM 13 N ARG A 2 1.148 -2.896 -2.446 1.00 0.00 N ATOM 14 CA ARG A 2 1.321 -4.014 -3.361 1.00 0.00 C ATOM 15 C ARG A 2 0.766 -3.675 -4.738 1.00 0.00 C ATOM 16 O ARG A 2 0.603 -2.506 -5.084 1.00 0.00 O ATOM 17 CB ARG A 2 0.612 -5.247 -2.813 1.00 0.00 C ATOM 18 CG ARG A 2 1.337 -6.509 -3.286 1.00 0.00 C ATOM 19 CD ARG A 2 2.389 -6.928 -2.257 1.00 0.00 C ATOM 20 NE ARG A 2 1.797 -7.810 -1.258 1.00 0.00 N ATOM 21 CZ ARG A 2 2.377 -7.997 -0.077 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.829 -8.791 0.801 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.495 -7.386 0.205 1.00 0.00 N ATOM 0 H ARG A 2 0.355 -2.985 -1.811 1.00 0.00 H new ATOM 0 HA ARG A 2 2.387 -4.219 -3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.592 -5.213 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.424 -5.263 -3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.620 -7.316 -3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.812 -6.325 -4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.214 -7.435 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.805 -6.045 -1.772 1.00 0.00 H new ATOM 0 HE ARG A 2 0.923 -8.292 -1.469 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.955 -9.269 0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.275 -8.934 1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.924 -6.765 -0.481 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.940 -7.530 1.111 1.00 0.00 H new HETATM 37 N DTR A 3 0.485 -4.708 -5.520 1.00 0.00 N HETATM 38 CA DTR A 3 -0.041 -4.520 -6.862 1.00 0.00 C HETATM 39 CB DTR A 3 -0.343 -5.881 -7.493 1.00 0.00 C HETATM 40 CG DTR A 3 0.411 -6.943 -6.757 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.127 -7.795 -5.855 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.867 -8.631 -5.380 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.090 -8.349 -5.954 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.371 -8.886 -5.817 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.423 -8.357 -6.564 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.187 -7.295 -7.445 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.899 -6.755 -7.584 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.828 -7.275 -6.837 1.00 0.00 C HETATM 49 C DTR A 3 0.976 -3.772 -7.721 1.00 0.00 C HETATM 50 O DTR A 3 0.732 -3.496 -8.896 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.011 -6.884 -8.028 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.548 -9.714 -5.130 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.427 -8.769 -6.462 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.729 -5.929 -8.274 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.715 -9.366 -4.690 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.174 -7.819 -5.552 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.413 -6.084 -7.453 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.058 -5.879 -8.545 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.959 -3.935 -6.805 1.00 0.00 H new HETATM 0 H DTR A 3 0.599 -5.649 -5.144 1.00 0.00 H new ATOM 61 N THR A 4 2.120 -3.460 -7.120 1.00 0.00 N ATOM 62 CA THR A 4 3.186 -2.755 -7.820 1.00 0.00 C ATOM 63 C THR A 4 4.524 -2.998 -7.102 1.00 0.00 C ATOM 64 O THR A 4 4.684 -2.585 -5.953 1.00 0.00 O ATOM 65 CB THR A 4 2.891 -1.252 -7.854 1.00 0.00 C ATOM 66 OG1 THR A 4 4.095 -0.543 -8.109 1.00 0.00 O ATOM 67 CG2 THR A 4 2.308 -0.807 -6.512 1.00 0.00 C ATOM 0 H THR A 4 2.332 -3.685 -6.148 1.00 0.00 H new ATOM 0 HA THR A 4 3.246 -3.130 -8.842 1.00 0.00 H new ATOM 0 HB THR A 4 2.169 -1.043 -8.643 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.914 0.198 -8.725 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.100 0.263 -6.542 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.383 -1.351 -6.319 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.024 -1.015 -5.717 1.00 0.00 H new ATOM 75 N PRO A 5 5.483 -3.659 -7.720 1.00 0.00 N ATOM 76 CA PRO A 5 6.794 -3.937 -7.065 1.00 0.00 C ATOM 77 C PRO A 5 7.720 -2.724 -7.073 1.00 0.00 C ATOM 78 O PRO A 5 8.936 -2.860 -6.929 1.00 0.00 O ATOM 79 CB PRO A 5 7.378 -5.075 -7.897 1.00 0.00 C ATOM 80 CG PRO A 5 6.793 -4.910 -9.261 1.00 0.00 C ATOM 81 CD PRO A 5 5.442 -4.210 -9.090 1.00 0.00 C ATOM 0 HA PRO A 5 6.676 -4.188 -6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.466 -5.021 -7.927 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.118 -6.045 -7.473 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.455 -4.320 -9.895 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.667 -5.878 -9.746 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.306 -3.422 -9.831 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.614 -4.909 -9.212 1.00 0.00 H new ATOM 89 N VAL A 6 7.142 -1.542 -7.242 1.00 0.00 N ATOM 90 CA VAL A 6 7.931 -0.315 -7.265 1.00 0.00 C ATOM 91 C VAL A 6 7.871 0.388 -5.912 1.00 0.00 C ATOM 92 O VAL A 6 8.717 1.227 -5.600 1.00 0.00 O ATOM 93 CB VAL A 6 7.410 0.622 -8.360 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.300 1.516 -7.799 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.559 1.499 -8.864 1.00 0.00 C ATOM 0 H VAL A 6 6.139 -1.406 -7.364 1.00 0.00 H new ATOM 0 HA VAL A 6 8.968 -0.576 -7.477 1.00 0.00 H new ATOM 0 HB VAL A 6 7.010 0.027 -9.181 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.935 2.179 -8.584 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.480 0.895 -7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.694 2.111 -6.975 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.192 2.167 -9.643 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.956 2.089 -8.038 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.348 0.867 -9.270 1.00 0.00 H new ATOM 105 N CYS A 7 6.866 0.042 -5.115 1.00 0.00 N ATOM 106 CA CYS A 7 6.704 0.647 -3.796 1.00 0.00 C ATOM 107 C CYS A 7 8.054 0.787 -3.101 1.00 0.00 C ATOM 108 O CYS A 7 8.859 -0.145 -3.104 1.00 0.00 O ATOM 109 CB CYS A 7 5.772 -0.211 -2.938 1.00 0.00 C ATOM 110 SG CYS A 7 4.184 0.636 -2.742 1.00 0.00 S ATOM 0 H CYS A 7 6.155 -0.649 -5.356 1.00 0.00 H new ATOM 0 HA CYS A 7 6.269 1.639 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.622 -1.184 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.223 -0.393 -1.962 1.00 0.00 H new HETATM 115 N NH2 A 8 8.353 1.906 -2.500 1.00 0.00 N TER 118 NH2 A 8