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 90:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.562 22.998 21.780 1.00 0.00 N ATOM 14 CA ASP A 2 36.327 24.051 20.816 1.00 0.00 C ATOM 15 C ASP A 2 35.337 23.574 19.761 1.00 0.00 C ATOM 16 O ASP A 2 35.595 22.571 19.097 1.00 0.00 O ATOM 17 CB ASP A 2 37.694 24.366 20.219 1.00 0.00 C ATOM 18 CG ASP A 2 37.772 25.388 19.092 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.741 25.970 18.710 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.889 25.618 18.589 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.889 24.944 21.263 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.338 24.713 21.027 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.119 23.432 19.851 1.00 0.00 H new ATOM 25 N PRO A 3 34.188 24.232 19.614 1.00 0.00 N ATOM 26 CA PRO A 3 33.226 23.864 18.586 1.00 0.00 C ATOM 27 C PRO A 3 33.668 24.166 17.162 1.00 0.00 C ATOM 28 O PRO A 3 32.918 23.643 16.336 1.00 0.00 O ATOM 29 CB PRO A 3 31.907 24.528 18.967 1.00 0.00 C ATOM 30 CG PRO A 3 32.530 25.871 19.361 1.00 0.00 C ATOM 31 CD PRO A 3 33.710 25.452 20.225 1.00 0.00 C ATOM 0 HA PRO A 3 33.120 22.779 18.561 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.200 24.601 18.140 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.389 24.030 19.787 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.849 26.441 18.488 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.828 26.497 19.911 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.484 26.219 20.239 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.407 25.286 21.259 1.00 0.00 H new ATOM 39 N THR A 4 34.735 24.873 16.802 1.00 0.00 N ATOM 40 CA THR A 4 35.376 25.013 15.510 1.00 0.00 C ATOM 41 C THR A 4 35.805 23.638 15.032 1.00 0.00 C ATOM 42 O THR A 4 36.690 23.053 15.655 1.00 0.00 O ATOM 43 CB THR A 4 36.554 25.981 15.465 1.00 0.00 C ATOM 44 OG1 THR A 4 36.265 27.076 16.304 1.00 0.00 O ATOM 45 CG2 THR A 4 36.848 26.553 14.075 1.00 0.00 C ATOM 0 H THR A 4 35.227 25.428 17.502 1.00 0.00 H new ATOM 0 HA THR A 4 34.634 25.459 14.847 1.00 0.00 H new ATOM 0 HB THR A 4 37.426 25.408 15.779 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.590 26.889 17.210 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.699 27.231 14.133 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.079 25.739 13.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.975 27.097 13.713 1.00 0.00 H new