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 -29:sc= 0.142 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0681 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.476 -2.026 -33.623 1.00 0.00 N ATOM 36 CA THR A 4 -21.369 -1.670 -32.744 1.00 0.00 C ATOM 37 C THR A 4 -21.490 -0.218 -32.289 1.00 0.00 C ATOM 38 O THR A 4 -22.338 0.527 -32.781 1.00 0.00 O ATOM 39 CB THR A 4 -20.038 -1.870 -33.472 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.043 -1.083 -34.644 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.876 -3.338 -33.865 1.00 0.00 C ATOM 0 HA THR A 4 -21.404 -2.317 -31.868 1.00 0.00 H new ATOM 0 HB THR A 4 -19.217 -1.578 -32.817 1.00 0.00 H new ATOM 0 HG1 THR A 4 -20.963 -0.984 -34.967 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.926 -3.473 -34.383 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.892 -3.958 -32.969 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.694 -3.631 -34.524 1.00 0.00 H new ATOM 48 N THR A 5 -20.637 0.176 -31.350 1.00 0.00 N ATOM 49 CA THR A 5 -20.660 1.540 -30.835 1.00 0.00 C ATOM 50 C THR A 5 -19.643 2.407 -31.568 1.00 0.00 C ATOM 51 O THR A 5 -18.644 1.908 -32.088 1.00 0.00 O ATOM 52 CB THR A 5 -20.349 1.538 -29.336 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.581 0.392 -29.037 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.650 1.484 -28.535 1.00 0.00 C ATOM 0 H THR A 5 -19.926 -0.425 -30.932 1.00 0.00 H new ATOM 0 HA THR A 5 -21.655 1.953 -30.998 1.00 0.00 H new ATOM 0 HB THR A 5 -19.802 2.444 -29.075 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.373 0.378 -28.079 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.421 1.483 -27.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.261 2.354 -28.774 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.197 0.576 -28.790 1.00 0.00 H new ATOM 61 N PRO A 6 -19.880 3.689 -31.615 1.00 0.00 N ATOM 62 CA PRO A 6 -18.982 4.656 -32.302 1.00 0.00 C ATOM 63 C PRO A 6 -17.512 4.397 -31.984 1.00 0.00 C ATOM 64 O PRO A 6 -16.914 5.089 -31.159 1.00 0.00 O ATOM 65 CB PRO A 6 -19.421 6.031 -31.773 1.00 0.00 C ATOM 66 CG PRO A 6 -20.544 5.791 -30.806 1.00 0.00 C ATOM 67 CD PRO A 6 -21.032 4.360 -31.015 1.00 0.00 C ATOM 0 HA PRO A 6 -19.061 4.576 -33.386 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.591 6.538 -31.282 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.747 6.673 -32.591 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.204 5.934 -29.780 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.354 6.501 -30.975 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.322 3.894 -30.073 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.903 4.325 -31.670 1.00 0.00 H new