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 -12:sc= 0.85 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.192 -3.303 -7.112 1.00 0.00 N ATOM 62 CA THR A 4 3.325 -2.619 -7.722 1.00 0.00 C ATOM 63 C THR A 4 4.620 -3.030 -7.003 1.00 0.00 C ATOM 64 O THR A 4 4.786 -2.714 -5.824 1.00 0.00 O ATOM 65 CB THR A 4 3.142 -1.105 -7.596 1.00 0.00 C ATOM 66 OG1 THR A 4 2.097 -0.831 -6.672 1.00 0.00 O ATOM 67 CG2 THR A 4 2.790 -0.508 -8.958 1.00 0.00 C ATOM 0 HA THR A 4 3.384 -2.894 -8.775 1.00 0.00 H new ATOM 0 HB THR A 4 4.071 -0.659 -7.241 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.614 -1.659 -6.470 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.661 0.570 -8.860 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.594 -0.715 -9.665 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.864 -0.953 -9.322 1.00 0.00 H new ATOM 75 N PRO A 5 5.534 -3.723 -7.652 1.00 0.00 N ATOM 76 CA PRO A 5 6.801 -4.153 -6.994 1.00 0.00 C ATOM 77 C PRO A 5 7.817 -3.019 -6.904 1.00 0.00 C ATOM 78 O PRO A 5 9.013 -3.257 -6.737 1.00 0.00 O ATOM 79 CB PRO A 5 7.311 -5.276 -7.892 1.00 0.00 C ATOM 80 CG PRO A 5 6.765 -4.980 -9.251 1.00 0.00 C ATOM 81 CD PRO A 5 5.480 -4.170 -9.057 1.00 0.00 C ATOM 0 HA PRO A 5 6.641 -4.467 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.401 -5.304 -7.904 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.248 -7.536 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.488 -4.418 -9.842 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.560 -5.903 -9.792 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.438 -3.323 -9.742 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.595 -4.778 -9.247 1.00 0.00 H new ATOM 89 N VAL A 6 7.327 -1.787 -7.012 1.00 0.00 N ATOM 90 CA VAL A 6 8.193 -0.613 -6.941 1.00 0.00 C ATOM 91 C VAL A 6 7.710 0.342 -5.854 1.00 0.00 C ATOM 92 O VAL A 6 8.434 1.252 -5.448 1.00 0.00 O ATOM 93 CB VAL A 6 8.202 0.110 -8.289 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.968 1.008 -8.395 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.466 0.966 -8.397 1.00 0.00 C ATOM 0 H VAL A 6 6.339 -1.576 -7.149 1.00 0.00 H new ATOM 0 HA VAL A 6 9.203 -0.943 -6.698 1.00 0.00 H new ATOM 0 HB VAL A 6 8.187 -0.623 -9.096 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.974 1.523 -9.356 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.067 0.399 -8.316 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.982 1.742 -7.589 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.475 1.482 -9.357 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.479 1.699 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.346 0.327 -8.321 1.00 0.00 H new