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 -16:sc= 0.87 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.217 -3.266 -7.051 1.00 0.00 N ATOM 62 CA THR A 4 3.349 -2.566 -7.650 1.00 0.00 C ATOM 63 C THR A 4 4.657 -3.013 -6.976 1.00 0.00 C ATOM 64 O THR A 4 4.850 -2.750 -5.789 1.00 0.00 O ATOM 65 CB THR A 4 3.180 -1.057 -7.458 1.00 0.00 C ATOM 66 OG1 THR A 4 2.167 -0.816 -6.489 1.00 0.00 O ATOM 67 CG2 THR A 4 2.781 -0.409 -8.784 1.00 0.00 C ATOM 0 HA THR A 4 3.388 -2.801 -8.714 1.00 0.00 H new ATOM 0 HB THR A 4 4.122 -0.628 -7.118 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.638 -1.631 -6.359 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.662 0.665 -8.643 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.557 -0.593 -9.527 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.839 -0.836 -9.129 1.00 0.00 H new ATOM 75 N PRO A 5 5.555 -3.680 -7.674 1.00 0.00 N ATOM 76 CA PRO A 5 6.835 -4.142 -7.067 1.00 0.00 C ATOM 77 C PRO A 5 7.863 -3.017 -6.963 1.00 0.00 C ATOM 78 O PRO A 5 9.050 -3.268 -6.758 1.00 0.00 O ATOM 79 CB PRO A 5 7.315 -5.233 -8.020 1.00 0.00 C ATOM 80 CG PRO A 5 6.745 -4.875 -9.353 1.00 0.00 C ATOM 81 CD PRO A 5 5.468 -4.067 -9.096 1.00 0.00 C ATOM 0 HA PRO A 5 6.699 -4.494 -6.044 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.404 -5.272 -8.056 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.971 -6.216 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.460 -4.291 -9.933 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.523 -5.772 -9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.415 -3.191 -9.743 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.576 -4.662 -9.292 1.00 0.00 H new ATOM 89 N VAL A 6 7.393 -1.780 -7.108 1.00 0.00 N ATOM 90 CA VAL A 6 8.273 -0.617 -7.030 1.00 0.00 C ATOM 91 C VAL A 6 7.783 0.352 -5.960 1.00 0.00 C ATOM 92 O VAL A 6 8.481 1.302 -5.603 1.00 0.00 O ATOM 93 CB VAL A 6 8.317 0.094 -8.383 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.913 0.575 -8.754 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.259 1.297 -8.295 1.00 0.00 C ATOM 0 H VAL A 6 6.412 -1.558 -7.279 1.00 0.00 H new ATOM 0 HA VAL A 6 9.274 -0.957 -6.766 1.00 0.00 H new ATOM 0 HB VAL A 6 8.677 -0.598 -9.145 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.945 1.082 -9.719 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.240 -0.280 -8.816 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.552 1.267 -7.993 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.291 1.805 -9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.897 1.987 -7.533 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.260 0.957 -8.030 1.00 0.00 H new