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 -45:sc= 0.253 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0587 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.702 -2.521 -33.246 1.00 0.00 N ATOM 36 CA THR A 4 -21.538 -2.421 -32.373 1.00 0.00 C ATOM 37 C THR A 4 -21.219 -0.960 -32.070 1.00 0.00 C ATOM 38 O THR A 4 -21.894 -0.053 -32.557 1.00 0.00 O ATOM 39 CB THR A 4 -20.329 -3.084 -33.037 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.188 -2.560 -34.340 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.551 -4.593 -33.132 1.00 0.00 C ATOM 0 HA THR A 4 -21.763 -2.932 -31.437 1.00 0.00 H new ATOM 0 HB THR A 4 -19.434 -2.888 -32.446 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.064 -2.533 -34.778 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.687 -5.059 -33.606 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.683 -5.005 -32.132 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.442 -4.793 -33.727 1.00 0.00 H new ATOM 48 N THR A 5 -20.186 -0.742 -31.263 1.00 0.00 N ATOM 49 CA THR A 5 -19.789 0.614 -30.898 1.00 0.00 C ATOM 50 C THR A 5 -18.674 1.109 -31.814 1.00 0.00 C ATOM 51 O THR A 5 -17.918 0.317 -32.375 1.00 0.00 O ATOM 52 CB THR A 5 -19.310 0.645 -29.445 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.743 -0.608 -29.130 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.497 0.897 -28.514 1.00 0.00 C ATOM 0 H THR A 5 -19.613 -1.479 -30.852 1.00 0.00 H new ATOM 0 HA THR A 5 -20.653 1.269 -31.009 1.00 0.00 H new ATOM 0 HB THR A 5 -18.575 1.440 -29.319 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.430 -0.601 -28.201 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.151 0.918 -27.481 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.957 1.853 -28.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.230 0.099 -28.635 1.00 0.00 H new ATOM 61 N PRO A 6 -18.565 2.400 -31.969 1.00 0.00 N ATOM 62 CA PRO A 6 -17.532 3.029 -32.835 1.00 0.00 C ATOM 63 C PRO A 6 -16.157 2.397 -32.636 1.00 0.00 C ATOM 64 O PRO A 6 -15.741 2.136 -31.507 1.00 0.00 O ATOM 65 CB PRO A 6 -17.521 4.506 -32.410 1.00 0.00 C ATOM 66 CG PRO A 6 -18.541 4.657 -31.320 1.00 0.00 C ATOM 67 CD PRO A 6 -19.415 3.405 -31.333 1.00 0.00 C ATOM 0 HA PRO A 6 -17.760 2.896 -33.893 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.532 4.798 -32.056 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.761 5.152 -33.255 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.053 4.774 -30.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.146 5.549 -31.482 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.703 3.107 -30.325 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.336 3.565 -31.894 1.00 0.00 H new