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= -1.84! USER MOD ----------------------------------------------------------------- ATOM 61 N THR A 4 2.123 -3.457 -7.124 1.00 0.00 N ATOM 62 CA THR A 4 3.201 -2.756 -7.811 1.00 0.00 C ATOM 63 C THR A 4 4.530 -2.999 -7.076 1.00 0.00 C ATOM 64 O THR A 4 4.676 -2.580 -5.927 1.00 0.00 O ATOM 65 CB THR A 4 2.909 -1.254 -7.852 1.00 0.00 C ATOM 66 OG1 THR A 4 4.119 -0.547 -8.089 1.00 0.00 O ATOM 67 CG2 THR A 4 2.306 -0.804 -6.521 1.00 0.00 C ATOM 0 HA THR A 4 3.274 -3.135 -8.831 1.00 0.00 H new ATOM 0 HB THR A 4 2.199 -1.046 -8.653 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.949 0.193 -8.709 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.101 0.266 -6.558 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.377 -1.346 -6.341 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.009 -1.011 -5.714 1.00 0.00 H new ATOM 75 N PRO A 5 5.495 -3.665 -7.680 1.00 0.00 N ATOM 76 CA PRO A 5 6.796 -3.941 -7.008 1.00 0.00 C ATOM 77 C PRO A 5 7.728 -2.731 -7.020 1.00 0.00 C ATOM 78 O PRO A 5 8.932 -2.862 -6.807 1.00 0.00 O ATOM 79 CB PRO A 5 7.386 -5.089 -7.823 1.00 0.00 C ATOM 80 CG PRO A 5 6.817 -4.935 -9.195 1.00 0.00 C ATOM 81 CD PRO A 5 5.469 -4.222 -9.047 1.00 0.00 C ATOM 0 HA PRO A 5 6.665 -4.181 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.475 -5.039 -7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.119 -6.054 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.490 -4.358 -9.829 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.688 -5.908 -9.670 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.351 -3.437 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.637 -4.914 -9.178 1.00 0.00 H new ATOM 89 N VAL A 6 7.162 -1.555 -7.271 1.00 0.00 N ATOM 90 CA VAL A 6 7.957 -0.332 -7.308 1.00 0.00 C ATOM 91 C VAL A 6 7.940 0.362 -5.949 1.00 0.00 C ATOM 92 O VAL A 6 8.870 1.088 -5.600 1.00 0.00 O ATOM 93 CB VAL A 6 7.412 0.616 -8.382 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.317 1.504 -7.785 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.549 1.496 -8.904 1.00 0.00 C ATOM 0 H VAL A 6 6.167 -1.423 -7.450 1.00 0.00 H new ATOM 0 HA VAL A 6 8.986 -0.597 -7.551 1.00 0.00 H new ATOM 0 HB VAL A 6 6.993 0.030 -9.200 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.934 2.175 -8.553 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.506 0.879 -7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.731 2.090 -6.965 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.165 2.172 -9.668 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.966 2.078 -8.082 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.328 0.867 -9.335 1.00 0.00 H new