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 44:sc= 0.647 USER MOD ----------------------------------------------------------------- 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 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