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= 0.871 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.219 -3.267 -7.050 1.00 0.00 N ATOM 62 CA THR A 4 3.349 -2.567 -7.651 1.00 0.00 C ATOM 63 C THR A 4 4.657 -3.014 -6.979 1.00 0.00 C ATOM 64 O THR A 4 4.852 -2.751 -5.792 1.00 0.00 O ATOM 65 CB THR A 4 3.179 -1.058 -7.458 1.00 0.00 C ATOM 66 OG1 THR A 4 2.170 -0.818 -6.487 1.00 0.00 O ATOM 67 CG2 THR A 4 2.778 -0.409 -8.782 1.00 0.00 C ATOM 0 HA THR A 4 3.387 -2.802 -8.715 1.00 0.00 H new ATOM 0 HB THR A 4 4.122 -0.629 -7.120 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.642 -1.633 -6.356 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.658 0.665 -8.639 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.553 -0.592 -9.526 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.836 -0.836 -9.126 1.00 0.00 H new ATOM 75 N PRO A 5 5.555 -3.681 -7.679 1.00 0.00 N ATOM 76 CA PRO A 5 6.837 -4.141 -7.072 1.00 0.00 C ATOM 77 C PRO A 5 7.863 -3.017 -6.970 1.00 0.00 C ATOM 78 O PRO A 5 9.052 -3.267 -6.767 1.00 0.00 O ATOM 79 CB PRO A 5 7.315 -5.232 -8.027 1.00 0.00 C ATOM 80 CG PRO A 5 6.743 -4.874 -9.360 1.00 0.00 C ATOM 81 CD PRO A 5 5.467 -4.066 -9.101 1.00 0.00 C ATOM 0 HA PRO A 5 6.703 -4.492 -6.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.404 -5.271 -8.065 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.972 -6.215 -7.704 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.457 -4.290 -9.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.520 -5.771 -9.937 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.414 -3.190 -9.747 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.574 -4.660 -9.297 1.00 0.00 H new ATOM 89 N VAL A 6 7.393 -1.780 -7.111 1.00 0.00 N ATOM 90 CA VAL A 6 8.272 -0.617 -7.034 1.00 0.00 C ATOM 91 C VAL A 6 7.784 0.351 -5.962 1.00 0.00 C ATOM 92 O VAL A 6 8.480 1.303 -5.606 1.00 0.00 O ATOM 93 CB VAL A 6 8.313 0.096 -8.386 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.910 0.589 -8.747 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.266 1.291 -8.304 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 -0.958 -6.772 1.00 0.00 H new ATOM 0 HB VAL A 6 8.663 -0.598 -9.151 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.940 1.097 -9.711 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.230 -0.261 -8.806 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.560 1.282 -7.982 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.296 1.800 -9.268 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.916 1.984 -7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.266 0.942 -8.047 1.00 0.00 H new