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 140:sc= -1.8! USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.127 -3.448 -7.121 1.00 0.00 N ATOM 62 CA THR A 4 3.205 -2.747 -7.809 1.00 0.00 C ATOM 63 C THR A 4 4.535 -2.999 -7.080 1.00 0.00 C ATOM 64 O THR A 4 4.688 -2.590 -5.929 1.00 0.00 O ATOM 65 CB THR A 4 2.918 -1.243 -7.839 1.00 0.00 C ATOM 66 OG1 THR A 4 4.129 -0.539 -8.078 1.00 0.00 O ATOM 67 CG2 THR A 4 2.323 -0.801 -6.502 1.00 0.00 C ATOM 0 HA THR A 4 3.273 -3.119 -8.831 1.00 0.00 H new ATOM 0 HB THR A 4 2.205 -1.027 -8.635 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.959 0.205 -8.692 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.121 0.270 -6.530 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.394 -1.341 -6.321 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.030 -1.016 -5.700 1.00 0.00 H new ATOM 75 N PRO A 5 5.495 -3.666 -7.691 1.00 0.00 N ATOM 76 CA PRO A 5 6.798 -3.951 -7.026 1.00 0.00 C ATOM 77 C PRO A 5 7.734 -2.744 -7.030 1.00 0.00 C ATOM 78 O PRO A 5 8.939 -2.882 -6.818 1.00 0.00 O ATOM 79 CB PRO A 5 7.381 -5.095 -7.851 1.00 0.00 C ATOM 80 CG PRO A 5 6.808 -4.929 -9.220 1.00 0.00 C ATOM 81 CD PRO A 5 5.463 -4.213 -9.062 1.00 0.00 C ATOM 0 HA PRO A 5 6.670 -4.198 -5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.470 -5.049 -7.873 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.111 -6.062 -7.427 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.481 -4.349 -9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.674 -5.898 -9.702 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.345 -3.422 -9.802 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.629 -4.902 -9.195 1.00 0.00 H new ATOM 89 N VAL A 6 7.174 -1.563 -7.270 1.00 0.00 N ATOM 90 CA VAL A 6 7.974 -0.343 -7.297 1.00 0.00 C ATOM 91 C VAL A 6 7.937 0.353 -5.939 1.00 0.00 C ATOM 92 O VAL A 6 8.864 1.078 -5.578 1.00 0.00 O ATOM 93 CB VAL A 6 7.452 0.604 -8.381 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.357 1.508 -7.804 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.604 1.470 -8.896 1.00 0.00 C ATOM 0 H VAL A 6 6.179 -1.424 -7.447 1.00 0.00 H new ATOM 0 HA VAL A 6 9.006 -0.612 -7.523 1.00 0.00 H new ATOM 0 HB VAL A 6 7.037 0.016 -9.200 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.991 2.178 -8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.534 0.894 -7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.766 2.095 -6.982 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.235 2.145 -9.668 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.018 2.052 -8.073 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.381 0.830 -9.315 1.00 0.00 H new