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 102:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.464 22.965 21.974 1.00 0.00 N ATOM 14 CA ASP A 2 36.407 24.017 20.970 1.00 0.00 C ATOM 15 C ASP A 2 35.397 23.639 19.902 1.00 0.00 C ATOM 16 O ASP A 2 35.628 22.594 19.288 1.00 0.00 O ATOM 17 CB ASP A 2 37.812 24.266 20.417 1.00 0.00 C ATOM 18 CG ASP A 2 37.855 25.345 19.352 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.980 25.725 18.970 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.856 25.901 18.838 1.00 0.00 O1- ATOM 0 HA ASP A 2 36.068 24.957 21.406 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.473 24.548 21.237 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.200 23.337 19.999 1.00 0.00 H new ATOM 25 N PRO A 3 34.350 24.409 19.613 1.00 0.00 N ATOM 26 CA PRO A 3 33.388 24.130 18.563 1.00 0.00 C ATOM 27 C PRO A 3 33.826 23.917 17.125 1.00 0.00 C ATOM 28 O PRO A 3 33.186 23.207 16.354 1.00 0.00 O ATOM 29 CB PRO A 3 32.270 25.162 18.689 1.00 0.00 C ATOM 30 CG PRO A 3 32.422 25.815 20.057 1.00 0.00 C ATOM 31 CD PRO A 3 33.858 25.490 20.440 1.00 0.00 C ATOM 0 HA PRO A 3 33.079 23.104 18.762 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.341 25.906 17.896 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.294 24.687 18.594 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.251 26.891 20.011 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.712 25.410 20.778 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.487 26.372 20.315 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.909 25.209 21.492 1.00 0.00 H new ATOM 39 N THR A 4 34.921 24.621 16.825 1.00 0.00 N ATOM 40 CA THR A 4 35.462 24.776 15.497 1.00 0.00 C ATOM 41 C THR A 4 35.684 23.362 14.972 1.00 0.00 C ATOM 42 O THR A 4 36.464 22.605 15.541 1.00 0.00 O ATOM 43 CB THR A 4 36.750 25.600 15.475 1.00 0.00 C ATOM 44 OG1 THR A 4 36.534 26.684 16.347 1.00 0.00 O ATOM 45 CG2 THR A 4 36.979 26.172 14.078 1.00 0.00 C ATOM 0 H THR A 4 35.465 25.111 17.535 1.00 0.00 H new ATOM 0 HA THR A 4 34.772 25.334 14.864 1.00 0.00 H new ATOM 0 HB THR A 4 37.605 24.987 15.759 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.977 26.508 17.203 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.898 26.758 14.071 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.063 25.356 13.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.140 26.811 13.804 1.00 0.00 H new