USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 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 3 THR OG1 : rot 180:sc= -0.354 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0623 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.252 -53.899 65.361 1.00 0.00 N ATOM 8 CA PRO A 2 -108.584 -54.195 64.771 1.00 0.00 C ATOM 9 C PRO A 2 -109.519 -54.864 65.775 1.00 0.00 C ATOM 10 O PRO A 2 -110.419 -55.614 65.398 1.00 0.00 O ATOM 11 CB PRO A 2 -108.284 -55.139 63.595 1.00 0.00 C ATOM 12 CG PRO A 2 -106.797 -55.338 63.562 1.00 0.00 C ATOM 13 CD PRO A 2 -106.236 -54.842 64.894 1.00 0.00 C ATOM 0 HA PRO A 2 -109.095 -53.284 64.461 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.798 -56.092 63.724 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.637 -54.711 62.657 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.555 -56.390 63.412 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.355 -54.788 62.731 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.093 -55.661 65.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.267 -54.358 64.767 1.00 0.00 H new ATOM 21 N THR A 3 -109.299 -54.585 67.057 1.00 0.00 N ATOM 22 CA THR A 3 -110.128 -55.165 68.108 1.00 0.00 C ATOM 23 C THR A 3 -110.150 -54.258 69.334 1.00 0.00 C ATOM 24 O THR A 3 -110.089 -54.730 70.469 1.00 0.00 O ATOM 25 CB THR A 3 -109.587 -56.542 68.499 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.875 -57.098 67.402 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.750 -57.461 68.873 1.00 0.00 C ATOM 0 H THR A 3 -108.560 -53.966 67.391 1.00 0.00 H new ATOM 0 HA THR A 3 -111.144 -55.269 67.728 1.00 0.00 H new ATOM 0 HB THR A 3 -108.918 -56.441 69.353 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.526 -57.979 67.651 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.364 -58.442 69.151 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.295 -57.034 69.714 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.421 -57.564 68.020 1.00 0.00 H new ATOM 35 N THR A 4 -110.240 -52.953 69.097 1.00 0.00 N ATOM 36 CA THR A 4 -110.260 -51.987 70.190 1.00 0.00 C ATOM 37 C THR A 4 -111.695 -51.624 70.557 1.00 0.00 C ATOM 38 O THR A 4 -112.597 -51.696 69.723 1.00 0.00 O ATOM 39 CB THR A 4 -109.499 -50.723 69.785 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.662 -50.524 68.397 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.010 -50.894 70.087 1.00 0.00 C ATOM 0 H THR A 4 -110.300 -52.542 68.165 1.00 0.00 H new ATOM 0 HA THR A 4 -109.778 -52.438 71.057 1.00 0.00 H new ATOM 0 HB THR A 4 -109.885 -49.870 70.343 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.180 -49.715 68.124 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.474 -49.991 69.796 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.873 -51.070 71.154 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.620 -51.744 69.526 1.00 0.00 H new