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 -13:sc= 0.843 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.199 -3.290 -7.108 1.00 0.00 N ATOM 62 CA THR A 4 3.336 -2.611 -7.719 1.00 0.00 C ATOM 63 C THR A 4 4.630 -3.033 -7.006 1.00 0.00 C ATOM 64 O THR A 4 4.801 -2.728 -5.825 1.00 0.00 O ATOM 65 CB THR A 4 3.165 -1.095 -7.587 1.00 0.00 C ATOM 66 OG1 THR A 4 2.142 -0.817 -6.641 1.00 0.00 O ATOM 67 CG2 THR A 4 2.784 -0.495 -8.941 1.00 0.00 C ATOM 0 HA THR A 4 3.389 -2.883 -8.773 1.00 0.00 H new ATOM 0 HB THR A 4 4.104 -0.655 -7.252 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.642 -1.638 -6.449 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.664 0.584 -8.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.569 -0.706 -9.667 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.847 -0.934 -9.283 1.00 0.00 H new ATOM 75 N PRO A 5 5.540 -3.726 -7.662 1.00 0.00 N ATOM 76 CA PRO A 5 6.805 -4.167 -7.012 1.00 0.00 C ATOM 77 C PRO A 5 7.825 -3.036 -6.910 1.00 0.00 C ATOM 78 O PRO A 5 9.021 -3.278 -6.745 1.00 0.00 O ATOM 79 CB PRO A 5 7.311 -5.283 -7.922 1.00 0.00 C ATOM 80 CG PRO A 5 6.764 -4.972 -9.276 1.00 0.00 C ATOM 81 CD PRO A 5 5.479 -4.161 -9.071 1.00 0.00 C ATOM 0 HA PRO A 5 6.645 -4.493 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.400 -5.314 -7.936 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.969 -6.258 -7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.487 -4.405 -9.862 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.556 -5.889 -9.827 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.435 -3.308 -9.749 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.593 -4.766 -9.262 1.00 0.00 H new ATOM 89 N VAL A 6 7.338 -1.802 -7.011 1.00 0.00 N ATOM 90 CA VAL A 6 8.204 -0.630 -6.930 1.00 0.00 C ATOM 91 C VAL A 6 7.735 0.305 -5.820 1.00 0.00 C ATOM 92 O VAL A 6 8.502 1.129 -5.323 1.00 0.00 O ATOM 93 CB VAL A 6 8.197 0.116 -8.264 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.764 0.518 -8.616 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.065 1.371 -8.149 1.00 0.00 C ATOM 0 H VAL A 6 6.350 -1.588 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 6 9.217 -0.964 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 6 8.595 -0.532 -9.045 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.759 1.050 -9.567 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.145 -0.375 -8.696 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.366 1.166 -7.835 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.061 1.904 -9.100 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.667 2.019 -7.368 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.086 1.085 -7.897 1.00 0.00 H new