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 -41:sc= 0.294 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0742 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.813 -2.400 -33.526 1.00 0.00 N ATOM 36 CA THR A 4 -21.645 -2.353 -32.654 1.00 0.00 C ATOM 37 C THR A 4 -21.353 -0.919 -32.226 1.00 0.00 C ATOM 38 O THR A 4 -22.055 0.012 -32.621 1.00 0.00 O ATOM 39 CB THR A 4 -20.428 -2.929 -33.382 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.315 -2.300 -34.640 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.614 -4.432 -33.596 1.00 0.00 C ATOM 0 HA THR A 4 -21.853 -2.949 -31.766 1.00 0.00 H new ATOM 0 HB THR A 4 -19.532 -2.757 -32.786 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.205 -2.200 -35.037 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.745 -4.836 -34.115 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.723 -4.926 -32.631 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.507 -4.606 -34.196 1.00 0.00 H new ATOM 48 N THR A 5 -20.314 -0.749 -31.416 1.00 0.00 N ATOM 49 CA THR A 5 -19.940 0.577 -30.936 1.00 0.00 C ATOM 50 C THR A 5 -18.841 1.173 -31.810 1.00 0.00 C ATOM 51 O THR A 5 -18.084 0.448 -32.455 1.00 0.00 O ATOM 52 CB THR A 5 -19.453 0.491 -29.489 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.003 -0.823 -29.241 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.606 0.806 -28.534 1.00 0.00 C ATOM 0 H THR A 5 -19.719 -1.506 -31.080 1.00 0.00 H new ATOM 0 HA THR A 5 -20.818 1.221 -30.986 1.00 0.00 H new ATOM 0 HB THR A 5 -18.647 1.207 -29.332 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.686 -0.891 -28.316 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.253 0.743 -27.505 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.976 1.812 -28.730 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.411 0.087 -28.686 1.00 0.00 H new ATOM 61 N PRO A 6 -18.746 2.473 -31.838 1.00 0.00 N ATOM 62 CA PRO A 6 -17.736 3.195 -32.658 1.00 0.00 C ATOM 63 C PRO A 6 -16.352 2.562 -32.547 1.00 0.00 C ATOM 64 O PRO A 6 -15.897 2.227 -31.454 1.00 0.00 O ATOM 65 CB PRO A 6 -17.729 4.623 -32.088 1.00 0.00 C ATOM 66 CG PRO A 6 -18.728 4.654 -30.970 1.00 0.00 C ATOM 67 CD PRO A 6 -19.592 3.402 -31.090 1.00 0.00 C ATOM 0 HA PRO A 6 -17.984 3.164 -33.719 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.736 4.889 -31.725 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.991 5.347 -32.859 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.222 4.679 -30.005 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.343 5.552 -31.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.858 3.003 -30.111 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.525 3.607 -31.615 1.00 0.00 H new