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 -17:sc= 0.682 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0484 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.824 -2.502 -33.048 1.00 0.00 N ATOM 36 CA THR A 4 -21.564 -2.323 -32.336 1.00 0.00 C ATOM 37 C THR A 4 -21.370 -0.858 -31.953 1.00 0.00 C ATOM 38 O THR A 4 -22.244 -0.025 -32.185 1.00 0.00 O ATOM 39 CB THR A 4 -20.399 -2.782 -33.214 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.728 -2.540 -34.564 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.165 -4.281 -33.023 1.00 0.00 C ATOM 0 HA THR A 4 -21.592 -2.924 -31.427 1.00 0.00 H new ATOM 0 HB THR A 4 -19.497 -2.237 -32.937 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.695 -2.407 -34.646 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.334 -4.602 -33.651 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.929 -4.482 -31.978 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.065 -4.828 -33.304 1.00 0.00 H new ATOM 48 N THR A 5 -20.217 -0.555 -31.365 1.00 0.00 N ATOM 49 CA THR A 5 -19.918 0.812 -30.954 1.00 0.00 C ATOM 50 C THR A 5 -19.091 1.524 -32.020 1.00 0.00 C ATOM 51 O THR A 5 -18.576 0.895 -32.944 1.00 0.00 O ATOM 52 CB THR A 5 -19.150 0.805 -29.630 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.717 -0.513 -29.370 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.070 1.255 -28.494 1.00 0.00 C ATOM 0 H THR A 5 -19.480 -1.231 -31.164 1.00 0.00 H new ATOM 0 HA THR A 5 -20.860 1.345 -30.824 1.00 0.00 H new ATOM 0 HB THR A 5 -18.299 1.483 -29.696 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.221 -0.534 -28.525 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.518 1.248 -27.554 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.430 2.264 -28.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.918 0.574 -28.421 1.00 0.00 H new ATOM 61 N PRO A 6 -18.960 2.817 -31.904 1.00 0.00 N ATOM 62 CA PRO A 6 -18.177 3.642 -32.862 1.00 0.00 C ATOM 63 C PRO A 6 -16.673 3.486 -32.655 1.00 0.00 C ATOM 64 O PRO A 6 -16.182 3.544 -31.528 1.00 0.00 O ATOM 65 CB PRO A 6 -18.619 5.087 -32.576 1.00 0.00 C ATOM 66 CG PRO A 6 -19.634 5.024 -31.473 1.00 0.00 C ATOM 67 CD PRO A 6 -19.545 3.635 -30.843 1.00 0.00 C ATOM 0 HA PRO A 6 -18.360 3.340 -33.893 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.767 5.700 -32.282 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.047 5.543 -33.469 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.439 5.796 -30.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.636 5.204 -31.863 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -18.922 3.639 -29.949 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.526 3.265 -30.546 1.00 0.00 H new