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 89:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.389 22.920 21.814 1.00 0.00 N ATOM 14 CA ASP A 2 36.367 24.029 20.871 1.00 0.00 C ATOM 15 C ASP A 2 35.322 23.687 19.813 1.00 0.00 C ATOM 16 O ASP A 2 35.587 22.747 19.067 1.00 0.00 O ATOM 17 CB ASP A 2 37.773 24.209 20.314 1.00 0.00 C ATOM 18 CG ASP A 2 37.898 25.427 19.411 1.00 0.00 C ATOM 19 OD1 ASP A 2 39.071 25.792 19.173 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.893 25.960 18.889 1.00 0.00 O1- ATOM 0 HA ASP A 2 36.089 24.981 21.322 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.477 24.302 21.141 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.054 23.317 19.754 1.00 0.00 H new ATOM 25 N PRO A 3 34.208 24.385 19.626 1.00 0.00 N ATOM 26 CA PRO A 3 33.268 23.936 18.613 1.00 0.00 C ATOM 27 C PRO A 3 33.793 23.919 17.184 1.00 0.00 C ATOM 28 O PRO A 3 33.203 23.335 16.277 1.00 0.00 O ATOM 29 CB PRO A 3 32.086 24.890 18.724 1.00 0.00 C ATOM 30 CG PRO A 3 32.472 26.062 19.631 1.00 0.00 C ATOM 31 CD PRO A 3 33.748 25.582 20.313 1.00 0.00 C ATOM 0 HA PRO A 3 33.024 22.891 18.804 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.804 25.256 17.737 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.219 24.369 19.131 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.642 26.973 19.058 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.689 26.283 20.356 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.513 26.358 20.278 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.559 25.368 21.365 1.00 0.00 H new ATOM 39 N THR A 4 34.890 24.627 16.894 1.00 0.00 N ATOM 40 CA THR A 4 35.401 24.871 15.556 1.00 0.00 C ATOM 41 C THR A 4 35.851 23.562 14.912 1.00 0.00 C ATOM 42 O THR A 4 36.742 22.972 15.519 1.00 0.00 O ATOM 43 CB THR A 4 36.505 25.928 15.551 1.00 0.00 C ATOM 44 OG1 THR A 4 36.230 26.924 16.517 1.00 0.00 O ATOM 45 CG2 THR A 4 36.616 26.661 14.215 1.00 0.00 C ATOM 0 H THR A 4 35.463 25.059 17.619 1.00 0.00 H new ATOM 0 HA THR A 4 34.590 25.278 14.952 1.00 0.00 H new ATOM 0 HB THR A 4 37.430 25.389 15.757 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.624 26.664 17.376 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.416 27.399 14.270 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.838 25.944 13.424 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.674 27.163 13.996 1.00 0.00 H new