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 41:sc= 0.642 USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.172 -3.331 -7.076 1.00 0.00 N ATOM 62 CA THR A 4 3.290 -2.623 -7.693 1.00 0.00 C ATOM 63 C THR A 4 4.598 -3.009 -6.984 1.00 0.00 C ATOM 64 O THR A 4 4.769 -2.691 -5.807 1.00 0.00 O ATOM 65 CB THR A 4 3.086 -1.108 -7.563 1.00 0.00 C ATOM 66 OG1 THR A 4 2.812 -0.786 -6.207 1.00 0.00 O ATOM 67 CG2 THR A 4 1.914 -0.652 -8.440 1.00 0.00 C ATOM 0 HA THR A 4 3.342 -2.897 -8.747 1.00 0.00 H new ATOM 0 HB THR A 4 3.992 -0.599 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.394 -1.314 -5.621 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.781 0.425 -8.338 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.123 -0.895 -9.482 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.004 -1.162 -8.125 1.00 0.00 H new ATOM 75 N PRO A 5 5.524 -3.683 -7.642 1.00 0.00 N ATOM 76 CA PRO A 5 6.804 -4.087 -6.996 1.00 0.00 C ATOM 77 C PRO A 5 7.800 -2.932 -6.919 1.00 0.00 C ATOM 78 O PRO A 5 8.977 -3.134 -6.623 1.00 0.00 O ATOM 79 CB PRO A 5 7.328 -5.202 -7.898 1.00 0.00 C ATOM 80 CG PRO A 5 6.767 -4.915 -9.252 1.00 0.00 C ATOM 81 CD PRO A 5 5.467 -4.131 -9.047 1.00 0.00 C ATOM 0 HA PRO A 5 6.660 -4.402 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.418 -5.211 -7.918 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.008 -6.180 -7.540 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.475 -4.338 -9.847 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.576 -5.841 -9.794 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.402 -3.285 -9.731 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.593 -4.757 -9.229 1.00 0.00 H new ATOM 89 N VAL A 6 7.317 -1.721 -7.186 1.00 0.00 N ATOM 90 CA VAL A 6 8.170 -0.539 -7.144 1.00 0.00 C ATOM 91 C VAL A 6 7.889 0.279 -5.887 1.00 0.00 C ATOM 92 O VAL A 6 8.778 0.948 -5.360 1.00 0.00 O ATOM 93 CB VAL A 6 7.928 0.324 -8.383 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.423 0.481 -8.611 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.557 1.704 -8.172 1.00 0.00 C ATOM 0 H VAL A 6 6.345 -1.534 -7.432 1.00 0.00 H new ATOM 0 HA VAL A 6 9.210 -0.864 -7.127 1.00 0.00 H new ATOM 0 HB VAL A 6 8.379 -0.154 -9.252 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.251 1.096 -9.494 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.973 -0.501 -8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.971 0.959 -7.742 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.386 2.321 -9.054 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.105 2.181 -7.302 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.629 1.594 -8.009 1.00 0.00 H new