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= 0.85 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.198 -3.300 -7.111 1.00 0.00 N ATOM 62 CA THR A 4 3.330 -2.617 -7.725 1.00 0.00 C ATOM 63 C THR A 4 4.627 -3.029 -7.010 1.00 0.00 C ATOM 64 O THR A 4 4.798 -2.717 -5.831 1.00 0.00 O ATOM 65 CB THR A 4 3.150 -1.101 -7.597 1.00 0.00 C ATOM 66 OG1 THR A 4 2.112 -0.828 -6.667 1.00 0.00 O ATOM 67 CG2 THR A 4 2.787 -0.507 -8.958 1.00 0.00 C ATOM 0 HA THR A 4 3.385 -2.892 -8.778 1.00 0.00 H new ATOM 0 HB THR A 4 4.081 -0.654 -7.248 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.618 -1.653 -6.476 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.660 0.571 -8.862 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.585 -0.716 -9.671 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.857 -0.952 -9.313 1.00 0.00 H new ATOM 75 N PRO A 5 5.540 -3.720 -7.663 1.00 0.00 N ATOM 76 CA PRO A 5 6.808 -4.152 -7.012 1.00 0.00 C ATOM 77 C PRO A 5 7.824 -3.016 -6.919 1.00 0.00 C ATOM 78 O PRO A 5 9.021 -3.253 -6.759 1.00 0.00 O ATOM 79 CB PRO A 5 7.318 -5.270 -7.916 1.00 0.00 C ATOM 80 CG PRO A 5 6.769 -4.970 -9.272 1.00 0.00 C ATOM 81 CD PRO A 5 5.481 -4.163 -9.070 1.00 0.00 C ATOM 0 HA PRO A 5 6.650 -4.472 -5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.408 -5.296 -7.931 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.981 -6.245 -7.563 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.489 -4.404 -9.862 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.564 -5.892 -9.817 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.433 -3.314 -9.752 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.597 -4.772 -9.258 1.00 0.00 H new ATOM 89 N VAL A 6 7.331 -1.785 -7.019 1.00 0.00 N ATOM 90 CA VAL A 6 8.196 -0.610 -6.946 1.00 0.00 C ATOM 91 C VAL A 6 7.696 0.355 -5.875 1.00 0.00 C ATOM 92 O VAL A 6 8.388 1.306 -5.510 1.00 0.00 O ATOM 93 CB VAL A 6 8.226 0.099 -8.300 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.811 0.542 -8.676 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.135 1.327 -8.210 1.00 0.00 C ATOM 0 H VAL A 6 6.342 -1.575 -7.150 1.00 0.00 H new ATOM 0 HA VAL A 6 9.203 -0.936 -6.685 1.00 0.00 H new ATOM 0 HB VAL A 6 8.607 -0.584 -9.059 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.832 1.048 -9.641 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.161 -0.331 -8.738 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.430 1.225 -7.917 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.158 1.834 -9.175 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.752 2.009 -7.451 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.144 1.014 -7.941 1.00 0.00 H new