USER MOD reduce.3.24.130724 H: found=0, std=0, add=22, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 23 hydrogens (0 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 Single : A 4 THR OG1 : rot 140:sc= -1.82! USER MOD ----------------------------------------------------------------- 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 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