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 91:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.400 23.064 21.893 1.00 0.00 N ATOM 14 CA ASP A 2 36.104 24.156 20.996 1.00 0.00 C ATOM 15 C ASP A 2 35.156 23.638 19.918 1.00 0.00 C ATOM 16 O ASP A 2 35.502 22.580 19.407 1.00 0.00 O ATOM 17 CB ASP A 2 37.364 24.826 20.459 1.00 0.00 C ATOM 18 CG ASP A 2 37.141 26.123 19.696 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.999 27.006 19.939 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.128 26.310 18.994 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.601 24.961 21.532 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.032 25.028 21.296 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.877 24.123 19.803 1.00 0.00 H new ATOM 25 N PRO A 3 34.001 24.233 19.612 1.00 0.00 N ATOM 26 CA PRO A 3 33.172 23.801 18.512 1.00 0.00 C ATOM 27 C PRO A 3 33.737 23.880 17.104 1.00 0.00 C ATOM 28 O PRO A 3 33.230 23.251 16.177 1.00 0.00 O ATOM 29 CB PRO A 3 31.871 24.591 18.652 1.00 0.00 C ATOM 30 CG PRO A 3 32.230 25.876 19.388 1.00 0.00 C ATOM 31 CD PRO A 3 33.297 25.284 20.301 1.00 0.00 C ATOM 0 HA PRO A 3 33.054 22.721 18.603 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.441 24.810 17.674 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.127 24.020 19.207 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.614 26.654 18.729 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.390 26.306 19.933 1.00 0.00 H new ATOM 0 HD2 PRO A 3 33.996 26.061 20.610 1.00 0.00 H new ATOM 0 HD3 PRO A 3 32.836 24.892 21.208 1.00 0.00 H new ATOM 39 N THR A 4 34.779 24.705 16.940 1.00 0.00 N ATOM 40 CA THR A 4 35.429 24.908 15.665 1.00 0.00 C ATOM 41 C THR A 4 35.818 23.574 15.034 1.00 0.00 C ATOM 42 O THR A 4 36.627 22.787 15.514 1.00 0.00 O ATOM 43 CB THR A 4 36.653 25.807 15.803 1.00 0.00 C ATOM 44 OG1 THR A 4 36.340 26.987 16.510 1.00 0.00 O ATOM 45 CG2 THR A 4 37.204 26.198 14.441 1.00 0.00 C ATOM 0 H THR A 4 35.188 25.248 17.701 1.00 0.00 H new ATOM 0 HA THR A 4 34.716 25.407 15.009 1.00 0.00 H new ATOM 0 HB THR A 4 37.402 25.237 16.352 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.496 26.846 17.467 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.076 26.839 14.572 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.492 25.300 13.894 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.440 26.735 13.880 1.00 0.00 H new