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 -28:sc= 0.782 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0574 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -21.981 -1.804 -33.793 1.00 0.00 N ATOM 36 CA THR A 4 -20.764 -1.463 -33.065 1.00 0.00 C ATOM 37 C THR A 4 -20.812 -0.017 -32.585 1.00 0.00 C ATOM 38 O THR A 4 -21.372 0.851 -33.254 1.00 0.00 O ATOM 39 CB THR A 4 -19.542 -1.664 -33.965 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.955 -1.570 -35.311 1.00 0.00 O ATOM 41 CG2 THR A 4 -18.944 -3.051 -33.728 1.00 0.00 C ATOM 0 HA THR A 4 -20.688 -2.119 -32.198 1.00 0.00 H new ATOM 0 HB THR A 4 -18.793 -0.905 -33.739 1.00 0.00 H new ATOM 0 HG1 THR A 4 -20.895 -1.838 -35.384 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.075 -3.187 -34.372 1.00 0.00 H new ATOM 0 HG22 THR A 4 -18.641 -3.143 -32.685 1.00 0.00 H new ATOM 0 HG23 THR A 4 -19.689 -3.813 -33.958 1.00 0.00 H new ATOM 48 N THR A 5 -20.222 0.235 -31.421 1.00 0.00 N ATOM 49 CA THR A 5 -20.205 1.580 -30.858 1.00 0.00 C ATOM 50 C THR A 5 -18.909 2.296 -31.227 1.00 0.00 C ATOM 51 O THR A 5 -17.852 1.674 -31.334 1.00 0.00 O ATOM 52 CB THR A 5 -20.339 1.514 -29.334 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.829 0.276 -28.889 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.814 1.609 -28.941 1.00 0.00 C ATOM 0 H THR A 5 -19.752 -0.470 -30.852 1.00 0.00 H new ATOM 0 HA THR A 5 -21.047 2.137 -31.270 1.00 0.00 H new ATOM 0 HB THR A 5 -19.788 2.339 -28.882 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.907 0.222 -27.914 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.905 1.562 -27.856 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.226 2.553 -29.299 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.364 0.781 -29.388 1.00 0.00 H new ATOM 61 N PRO A 6 -18.978 3.585 -31.423 1.00 0.00 N ATOM 62 CA PRO A 6 -17.801 4.411 -31.805 1.00 0.00 C ATOM 63 C PRO A 6 -16.562 4.053 -30.989 1.00 0.00 C ATOM 64 O PRO A 6 -16.305 4.645 -29.940 1.00 0.00 O ATOM 65 CB PRO A 6 -18.241 5.857 -31.526 1.00 0.00 C ATOM 66 CG PRO A 6 -19.643 5.793 -30.995 1.00 0.00 C ATOM 67 CD PRO A 6 -20.185 4.398 -31.300 1.00 0.00 C ATOM 0 HA PRO A 6 -17.517 4.250 -32.845 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.576 6.330 -30.803 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.200 6.455 -32.436 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.656 5.983 -29.922 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.265 6.557 -31.462 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.834 4.036 -30.502 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.772 4.387 -32.218 1.00 0.00 H new