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 -15:sc= 0.726 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.047 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.637 -2.263 -33.345 1.00 0.00 N ATOM 36 CA THR A 4 -21.406 -1.967 -32.622 1.00 0.00 C ATOM 37 C THR A 4 -21.375 -0.504 -32.192 1.00 0.00 C ATOM 38 O THR A 4 -22.300 0.257 -32.478 1.00 0.00 O ATOM 39 CB THR A 4 -20.196 -2.265 -33.510 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.566 -2.072 -34.857 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.758 -3.718 -33.321 1.00 0.00 C ATOM 0 HA THR A 4 -21.369 -2.596 -31.732 1.00 0.00 H new ATOM 0 HB THR A 4 -19.374 -1.602 -33.241 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.543 -2.037 -34.926 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.896 -3.924 -33.956 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.488 -3.884 -32.278 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.577 -4.383 -33.594 1.00 0.00 H new ATOM 48 N THR A 5 -20.307 -0.117 -31.503 1.00 0.00 N ATOM 49 CA THR A 5 -20.167 1.258 -31.038 1.00 0.00 C ATOM 50 C THR A 5 -19.326 2.072 -32.016 1.00 0.00 C ATOM 51 O THR A 5 -18.511 1.522 -32.759 1.00 0.00 O ATOM 52 CB THR A 5 -19.507 1.278 -29.657 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.696 0.131 -29.528 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.582 1.246 -28.569 1.00 0.00 C ATOM 0 H THR A 5 -19.531 -0.731 -31.256 1.00 0.00 H new ATOM 0 HA THR A 5 -21.160 1.702 -30.973 1.00 0.00 H new ATOM 0 HB THR A 5 -18.910 2.183 -29.551 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.265 0.132 -28.648 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.107 1.260 -27.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.230 2.117 -28.672 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.176 0.338 -28.671 1.00 0.00 H new ATOM 61 N PRO A 6 -19.512 3.364 -32.026 1.00 0.00 N ATOM 62 CA PRO A 6 -18.769 4.283 -32.930 1.00 0.00 C ATOM 63 C PRO A 6 -17.279 3.957 -32.977 1.00 0.00 C ATOM 64 O PRO A 6 -16.524 4.327 -32.077 1.00 0.00 O ATOM 65 CB PRO A 6 -19.004 5.680 -32.333 1.00 0.00 C ATOM 66 CG PRO A 6 -19.864 5.498 -31.117 1.00 0.00 C ATOM 67 CD PRO A 6 -20.452 4.090 -31.176 1.00 0.00 C ATOM 0 HA PRO A 6 -19.115 4.200 -33.960 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.057 6.151 -32.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.493 6.332 -33.057 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.276 5.630 -30.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.658 6.244 -31.094 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.524 3.643 -30.184 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.457 4.092 -31.599 1.00 0.00 H new