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 -22:sc= 0.597 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0753 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.563 -2.186 -33.593 1.00 0.00 N ATOM 36 CA THR A 4 -21.503 -1.936 -32.625 1.00 0.00 C ATOM 37 C THR A 4 -21.599 -0.516 -32.078 1.00 0.00 C ATOM 38 O THR A 4 -22.528 0.223 -32.402 1.00 0.00 O ATOM 39 CB THR A 4 -20.136 -2.142 -33.282 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.234 -1.789 -34.645 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.728 -3.613 -33.181 1.00 0.00 C ATOM 0 HA THR A 4 -21.618 -2.638 -31.799 1.00 0.00 H new ATOM 0 HB THR A 4 -19.392 -1.525 -32.779 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.169 -1.847 -34.931 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.754 -3.754 -33.650 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.671 -3.903 -32.132 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.468 -4.232 -33.689 1.00 0.00 H new ATOM 48 N THR A 5 -20.631 -0.140 -31.248 1.00 0.00 N ATOM 49 CA THR A 5 -20.618 1.195 -30.662 1.00 0.00 C ATOM 50 C THR A 5 -19.727 2.128 -31.477 1.00 0.00 C ATOM 51 O THR A 5 -18.925 1.681 -32.295 1.00 0.00 O ATOM 52 CB THR A 5 -20.105 1.128 -29.221 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.303 -0.024 -29.081 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.285 1.029 -28.254 1.00 0.00 C ATOM 0 H THR A 5 -19.852 -0.736 -30.968 1.00 0.00 H new ATOM 0 HA THR A 5 -21.636 1.584 -30.668 1.00 0.00 H new ATOM 0 HB THR A 5 -19.528 2.025 -28.997 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.966 -0.078 -28.162 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.914 0.982 -27.230 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.923 1.905 -28.368 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.860 0.130 -28.473 1.00 0.00 H new ATOM 61 N PRO A 6 -19.861 3.409 -31.266 1.00 0.00 N ATOM 62 CA PRO A 6 -19.059 4.437 -31.981 1.00 0.00 C ATOM 63 C PRO A 6 -17.628 4.514 -31.456 1.00 0.00 C ATOM 64 O PRO A 6 -17.341 5.256 -30.515 1.00 0.00 O ATOM 65 CB PRO A 6 -19.806 5.756 -31.724 1.00 0.00 C ATOM 66 CG PRO A 6 -21.001 5.425 -30.878 1.00 0.00 C ATOM 67 CD PRO A 6 -20.793 4.019 -30.319 1.00 0.00 C ATOM 0 HA PRO A 6 -18.965 4.205 -33.042 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.160 6.472 -31.216 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.114 6.215 -32.664 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -21.110 6.147 -30.069 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.915 5.471 -31.471 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.381 4.045 -29.310 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.731 3.466 -30.266 1.00 0.00 H new