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 63:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.138 22.758 21.776 1.00 0.00 N ATOM 14 CA ASP A 2 35.932 23.846 20.845 1.00 0.00 C ATOM 15 C ASP A 2 35.004 23.402 19.720 1.00 0.00 C ATOM 16 O ASP A 2 35.366 22.491 18.979 1.00 0.00 O ATOM 17 CB ASP A 2 37.275 24.371 20.353 1.00 0.00 C ATOM 18 CG ASP A 2 37.272 25.645 19.511 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.279 26.373 19.442 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.194 26.007 18.996 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.437 24.680 21.343 1.00 0.00 H new ATOM 0 HB2 ASP A 2 37.907 24.546 21.224 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.750 23.583 19.768 1.00 0.00 H new ATOM 25 N PRO A 3 33.901 24.092 19.461 1.00 0.00 N ATOM 26 CA PRO A 3 33.026 23.922 18.322 1.00 0.00 C ATOM 27 C PRO A 3 33.731 24.096 16.981 1.00 0.00 C ATOM 28 O PRO A 3 33.176 23.639 15.990 1.00 0.00 O ATOM 29 CB PRO A 3 31.793 24.805 18.465 1.00 0.00 C ATOM 30 CG PRO A 3 31.822 25.089 19.960 1.00 0.00 C ATOM 31 CD PRO A 3 33.301 25.084 20.327 1.00 0.00 C ATOM 0 HA PRO A 3 32.696 22.883 18.319 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.864 25.715 17.869 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.880 24.294 18.158 1.00 0.00 H new ATOM 0 HG2 PRO A 3 31.360 26.049 20.189 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.273 24.330 20.518 1.00 0.00 H new ATOM 0 HD2 PRO A 3 33.749 26.065 20.172 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.446 24.830 21.377 1.00 0.00 H new ATOM 39 N THR A 4 34.912 24.703 16.917 1.00 0.00 N ATOM 40 CA THR A 4 35.609 24.918 15.662 1.00 0.00 C ATOM 41 C THR A 4 35.966 23.559 15.081 1.00 0.00 C ATOM 42 O THR A 4 36.755 22.897 15.746 1.00 0.00 O ATOM 43 CB THR A 4 36.834 25.817 15.768 1.00 0.00 C ATOM 44 OG1 THR A 4 36.604 26.981 16.543 1.00 0.00 O ATOM 45 CG2 THR A 4 37.227 26.260 14.359 1.00 0.00 C ATOM 0 H THR A 4 35.409 25.058 17.734 1.00 0.00 H new ATOM 0 HA THR A 4 34.937 25.461 14.998 1.00 0.00 H new ATOM 0 HB THR A 4 37.618 25.241 16.259 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.391 26.724 17.464 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.104 26.906 14.412 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.458 25.384 13.753 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.400 26.807 13.906 1.00 0.00 H new