USER MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 76:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.603 23.090 21.944 1.00 0.00 N ATOM 14 CA ASP A 2 36.375 24.054 20.883 1.00 0.00 C ATOM 15 C ASP A 2 35.330 23.541 19.903 1.00 0.00 C ATOM 16 O ASP A 2 35.519 22.479 19.316 1.00 0.00 O ATOM 17 CB ASP A 2 37.678 24.508 20.228 1.00 0.00 C ATOM 18 CG ASP A 2 37.536 25.514 19.102 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.444 25.980 18.722 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.572 25.954 18.540 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.959 24.960 21.323 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.318 24.940 20.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.194 23.629 19.841 1.00 0.00 H new ATOM 25 N PRO A 3 34.235 24.286 19.703 1.00 0.00 N ATOM 26 CA PRO A 3 33.204 23.937 18.751 1.00 0.00 C ATOM 27 C PRO A 3 33.682 23.897 17.308 1.00 0.00 C ATOM 28 O PRO A 3 33.054 23.347 16.408 1.00 0.00 O ATOM 29 CB PRO A 3 32.100 24.972 18.892 1.00 0.00 C ATOM 30 CG PRO A 3 32.902 26.171 19.387 1.00 0.00 C ATOM 31 CD PRO A 3 33.798 25.469 20.403 1.00 0.00 C ATOM 0 HA PRO A 3 32.864 22.926 18.974 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.597 25.172 17.946 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.333 24.665 19.603 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.469 26.654 18.591 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.274 26.937 19.841 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.640 26.096 20.697 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.254 25.219 21.314 1.00 0.00 H new ATOM 39 N THR A 4 34.792 24.600 17.051 1.00 0.00 N ATOM 40 CA THR A 4 35.251 24.870 15.702 1.00 0.00 C ATOM 41 C THR A 4 35.750 23.607 15.014 1.00 0.00 C ATOM 42 O THR A 4 36.700 23.074 15.585 1.00 0.00 O ATOM 43 CB THR A 4 36.317 25.959 15.682 1.00 0.00 C ATOM 44 OG1 THR A 4 36.012 27.185 16.326 1.00 0.00 O ATOM 45 CG2 THR A 4 36.628 26.358 14.240 1.00 0.00 C ATOM 0 H THR A 4 35.390 24.993 17.778 1.00 0.00 H new ATOM 0 HA THR A 4 34.391 25.234 15.140 1.00 0.00 H new ATOM 0 HB THR A 4 37.133 25.487 16.229 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.083 27.071 17.297 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.391 27.137 14.234 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.993 25.489 13.693 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.723 26.733 13.763 1.00 0.00 H new