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 112:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.442 23.017 21.805 1.00 0.00 N ATOM 14 CA ASP A 2 36.151 24.145 20.940 1.00 0.00 C ATOM 15 C ASP A 2 35.199 23.649 19.866 1.00 0.00 C ATOM 16 O ASP A 2 35.488 22.677 19.180 1.00 0.00 O ATOM 17 CB ASP A 2 37.511 24.662 20.461 1.00 0.00 C ATOM 18 CG ASP A 2 37.488 26.007 19.762 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.634 26.107 18.854 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.314 26.921 19.994 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.643 24.989 21.407 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.178 24.730 21.321 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.941 23.926 19.782 1.00 0.00 H new ATOM 25 N PRO A 3 34.117 24.401 19.631 1.00 0.00 N ATOM 26 CA PRO A 3 33.172 24.038 18.596 1.00 0.00 C ATOM 27 C PRO A 3 33.699 24.059 17.168 1.00 0.00 C ATOM 28 O PRO A 3 33.092 23.349 16.368 1.00 0.00 O ATOM 29 CB PRO A 3 32.080 25.100 18.659 1.00 0.00 C ATOM 30 CG PRO A 3 32.844 26.283 19.251 1.00 0.00 C ATOM 31 CD PRO A 3 33.799 25.666 20.265 1.00 0.00 C ATOM 0 HA PRO A 3 32.869 23.009 18.791 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.670 25.327 17.675 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.245 24.794 19.289 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.386 26.829 18.479 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.167 26.992 19.727 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.685 26.281 20.421 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.330 25.530 21.240 1.00 0.00 H new ATOM 39 N THR A 4 34.754 24.826 16.913 1.00 0.00 N ATOM 40 CA THR A 4 35.425 24.872 15.623 1.00 0.00 C ATOM 41 C THR A 4 35.824 23.490 15.159 1.00 0.00 C ATOM 42 O THR A 4 36.592 22.840 15.869 1.00 0.00 O ATOM 43 CB THR A 4 36.747 25.622 15.683 1.00 0.00 C ATOM 44 OG1 THR A 4 36.332 26.797 16.337 1.00 0.00 O ATOM 45 CG2 THR A 4 37.439 25.832 14.336 1.00 0.00 C ATOM 0 H THR A 4 35.172 25.442 17.610 1.00 0.00 H new ATOM 0 HA THR A 4 34.707 25.356 14.961 1.00 0.00 H new ATOM 0 HB THR A 4 37.545 25.084 16.194 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.722 26.826 17.236 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.372 26.376 14.487 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.652 24.864 13.882 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.787 26.406 13.678 1.00 0.00 H new