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 -35:sc= 0.144 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0583 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.796 -2.417 -33.905 1.00 0.00 N ATOM 36 CA THR A 4 -21.539 -2.176 -33.208 1.00 0.00 C ATOM 37 C THR A 4 -21.448 -0.722 -32.754 1.00 0.00 C ATOM 38 O THR A 4 -22.296 0.101 -33.102 1.00 0.00 O ATOM 39 CB THR A 4 -20.360 -2.499 -34.129 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.466 -1.707 -35.291 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.406 -3.974 -34.532 1.00 0.00 C ATOM 0 HA THR A 4 -21.502 -2.822 -32.331 1.00 0.00 H new ATOM 0 HB THR A 4 -19.424 -2.294 -33.610 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.411 -1.596 -35.526 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.565 -4.198 -35.188 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.347 -4.597 -33.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.339 -4.179 -35.056 1.00 0.00 H new ATOM 48 N THR A 5 -20.417 -0.413 -31.976 1.00 0.00 N ATOM 49 CA THR A 5 -20.228 0.944 -31.476 1.00 0.00 C ATOM 50 C THR A 5 -19.269 1.718 -32.376 1.00 0.00 C ATOM 51 O THR A 5 -18.377 1.139 -32.995 1.00 0.00 O ATOM 52 CB THR A 5 -19.672 0.903 -30.051 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.673 -0.090 -29.985 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.789 0.546 -29.069 1.00 0.00 C ATOM 0 H THR A 5 -19.703 -1.079 -31.679 1.00 0.00 H new ATOM 0 HA THR A 5 -21.194 1.448 -31.475 1.00 0.00 H new ATOM 0 HB THR A 5 -19.260 1.878 -29.791 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.307 -0.126 -29.077 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.388 0.518 -28.056 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.578 1.296 -29.126 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.199 -0.431 -29.324 1.00 0.00 H new ATOM 61 N PRO A 6 -19.443 3.008 -32.454 1.00 0.00 N ATOM 62 CA PRO A 6 -18.595 3.891 -33.300 1.00 0.00 C ATOM 63 C PRO A 6 -17.112 3.559 -33.164 1.00 0.00 C ATOM 64 O PRO A 6 -16.369 4.259 -32.476 1.00 0.00 O ATOM 65 CB PRO A 6 -18.885 5.310 -32.786 1.00 0.00 C ATOM 66 CG PRO A 6 -19.879 5.178 -31.670 1.00 0.00 C ATOM 67 CD PRO A 6 -20.468 3.770 -31.743 1.00 0.00 C ATOM 0 HA PRO A 6 -18.823 3.771 -34.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.970 5.787 -32.433 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.283 5.936 -33.585 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.397 5.342 -30.706 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.665 5.928 -31.766 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.655 3.361 -30.750 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.418 3.760 -32.277 1.00 0.00 H new