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 62:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.609 23.124 21.871 1.00 0.00 N ATOM 14 CA ASP A 2 36.244 24.126 20.887 1.00 0.00 C ATOM 15 C ASP A 2 35.208 23.581 19.920 1.00 0.00 C ATOM 16 O ASP A 2 35.457 22.498 19.403 1.00 0.00 O ATOM 17 CB ASP A 2 37.513 24.679 20.258 1.00 0.00 C ATOM 18 CG ASP A 2 37.371 25.793 19.228 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.406 26.250 18.715 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.300 26.305 18.836 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.743 24.977 21.349 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.152 25.046 21.061 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.040 23.851 19.784 1.00 0.00 H new ATOM 25 N PRO A 3 34.101 24.291 19.682 1.00 0.00 N ATOM 26 CA PRO A 3 33.127 23.861 18.685 1.00 0.00 C ATOM 27 C PRO A 3 33.623 23.889 17.244 1.00 0.00 C ATOM 28 O PRO A 3 33.088 23.325 16.292 1.00 0.00 O ATOM 29 CB PRO A 3 31.926 24.801 18.758 1.00 0.00 C ATOM 30 CG PRO A 3 32.542 26.042 19.399 1.00 0.00 C ATOM 31 CD PRO A 3 33.614 25.486 20.332 1.00 0.00 C ATOM 0 HA PRO A 3 32.896 22.823 18.924 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.511 25.013 17.772 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.118 24.387 19.361 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.972 26.706 18.649 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.797 26.619 19.947 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.417 26.207 20.483 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.201 25.259 21.315 1.00 0.00 H new ATOM 39 N THR A 4 34.698 24.630 17.005 1.00 0.00 N ATOM 40 CA THR A 4 35.241 24.872 15.687 1.00 0.00 C ATOM 41 C THR A 4 35.736 23.574 15.075 1.00 0.00 C ATOM 42 O THR A 4 36.777 23.105 15.525 1.00 0.00 O ATOM 43 CB THR A 4 36.350 25.917 15.622 1.00 0.00 C ATOM 44 OG1 THR A 4 36.139 27.053 16.435 1.00 0.00 O ATOM 45 CG2 THR A 4 36.606 26.457 14.217 1.00 0.00 C ATOM 0 H THR A 4 35.226 25.089 17.747 1.00 0.00 H new ATOM 0 HA THR A 4 34.410 25.286 15.116 1.00 0.00 H new ATOM 0 HB THR A 4 37.205 25.347 15.986 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.098 26.779 17.375 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.408 27.195 14.251 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.895 25.637 13.559 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.698 26.925 13.836 1.00 0.00 H new