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 86:sc= 0.899 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.376 22.998 21.929 1.00 0.00 N ATOM 14 CA ASP A 2 36.032 24.000 20.944 1.00 0.00 C ATOM 15 C ASP A 2 35.028 23.411 19.970 1.00 0.00 C ATOM 16 O ASP A 2 35.229 22.308 19.471 1.00 0.00 O ATOM 17 CB ASP A 2 37.291 24.552 20.289 1.00 0.00 C ATOM 18 CG ASP A 2 36.989 25.975 19.813 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.050 26.230 19.019 1.00 0.00 O ATOM 20 OD2 ASP A 2 37.664 26.937 20.236 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.550 24.859 21.411 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.120 24.554 20.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.591 23.925 19.450 1.00 0.00 H new ATOM 25 N PRO A 3 34.056 24.229 19.541 1.00 0.00 N ATOM 26 CA PRO A 3 33.131 23.805 18.511 1.00 0.00 C ATOM 27 C PRO A 3 33.687 23.936 17.100 1.00 0.00 C ATOM 28 O PRO A 3 33.205 23.302 16.164 1.00 0.00 O ATOM 29 CB PRO A 3 31.875 24.671 18.587 1.00 0.00 C ATOM 30 CG PRO A 3 32.372 25.942 19.271 1.00 0.00 C ATOM 31 CD PRO A 3 33.522 25.429 20.140 1.00 0.00 C ATOM 0 HA PRO A 3 32.928 22.750 18.696 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.468 24.879 17.597 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.085 24.186 19.161 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.711 26.685 18.549 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.591 26.412 19.869 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.300 26.188 20.224 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.169 25.222 21.150 1.00 0.00 H new ATOM 39 N THR A 4 34.740 24.722 16.862 1.00 0.00 N ATOM 40 CA THR A 4 35.451 24.879 15.613 1.00 0.00 C ATOM 41 C THR A 4 35.897 23.525 15.063 1.00 0.00 C ATOM 42 O THR A 4 36.714 22.901 15.751 1.00 0.00 O ATOM 43 CB THR A 4 36.729 25.638 15.936 1.00 0.00 C ATOM 44 OG1 THR A 4 36.475 26.964 16.352 1.00 0.00 O ATOM 45 CG2 THR A 4 37.475 26.076 14.670 1.00 0.00 C ATOM 0 H THR A 4 35.139 25.304 17.599 1.00 0.00 H new ATOM 0 HA THR A 4 34.805 25.379 14.891 1.00 0.00 H new ATOM 0 HB THR A 4 37.227 24.961 16.630 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.300 26.977 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.381 26.614 14.949 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.741 25.197 14.082 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.834 26.728 14.077 1.00 0.00 H new