USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 19 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 -2:sc= 0.746 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00111 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.562 -2.573 -34.623 1.00 0.00 N ATOM 36 CA THR A 4 -21.574 -2.592 -33.551 1.00 0.00 C ATOM 37 C THR A 4 -21.533 -1.245 -32.837 1.00 0.00 C ATOM 38 O THR A 4 -22.290 -0.332 -33.168 1.00 0.00 O ATOM 39 CB THR A 4 -20.190 -2.911 -34.122 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.156 -2.506 -35.473 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.934 -4.417 -34.051 1.00 0.00 C ATOM 0 HA THR A 4 -21.858 -3.362 -32.834 1.00 0.00 H new ATOM 0 HB THR A 4 -19.427 -2.387 -33.546 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.030 -2.144 -35.728 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.948 -4.638 -34.459 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.979 -4.745 -33.013 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.692 -4.943 -34.631 1.00 0.00 H new ATOM 48 N THR A 5 -20.646 -1.129 -31.854 1.00 0.00 N ATOM 49 CA THR A 5 -20.515 0.112 -31.099 1.00 0.00 C ATOM 50 C THR A 5 -19.394 0.973 -31.672 1.00 0.00 C ATOM 51 O THR A 5 -18.412 0.458 -32.207 1.00 0.00 O ATOM 52 CB THR A 5 -20.223 -0.199 -29.630 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.092 -1.040 -29.564 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.416 -0.925 -29.006 1.00 0.00 C ATOM 0 H THR A 5 -20.012 -1.873 -31.563 1.00 0.00 H new ATOM 0 HA THR A 5 -21.453 0.662 -31.174 1.00 0.00 H new ATOM 0 HB THR A 5 -20.042 0.730 -29.089 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.892 -1.246 -28.627 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.202 -1.144 -27.960 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.301 -0.292 -29.071 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.596 -1.857 -29.542 1.00 0.00 H new ATOM 61 N PRO A 6 -19.527 2.266 -31.566 1.00 0.00 N ATOM 62 CA PRO A 6 -18.519 3.231 -32.084 1.00 0.00 C ATOM 63 C PRO A 6 -17.094 2.811 -31.732 1.00 0.00 C ATOM 64 O PRO A 6 -16.760 2.634 -30.561 1.00 0.00 O ATOM 65 CB PRO A 6 -18.878 4.563 -31.406 1.00 0.00 C ATOM 66 CG PRO A 6 -20.069 4.302 -30.531 1.00 0.00 C ATOM 67 CD PRO A 6 -20.656 2.954 -30.941 1.00 0.00 C ATOM 0 HA PRO A 6 -18.543 3.292 -33.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.040 4.934 -30.816 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.106 5.326 -32.151 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.777 4.289 -29.481 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.810 5.093 -30.646 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.035 2.403 -30.080 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.488 3.073 -31.635 1.00 0.00 H new