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= -0.349 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0814 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.846 -52.627 64.290 1.00 0.00 N ATOM 8 CA PRO A 2 -107.945 -52.728 65.771 1.00 0.00 C ATOM 9 C PRO A 2 -109.062 -53.674 66.206 1.00 0.00 C ATOM 10 O PRO A 2 -109.848 -54.143 65.382 1.00 0.00 O ATOM 11 CB PRO A 2 -108.238 -51.292 66.235 1.00 0.00 C ATOM 12 CG PRO A 2 -108.288 -50.435 65.003 1.00 0.00 C ATOM 13 CD PRO A 2 -108.399 -51.368 63.799 1.00 0.00 C ATOM 0 HA PRO A 2 -107.033 -53.136 66.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.184 -51.247 66.775 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.464 -50.942 66.918 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.140 -49.757 65.042 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.393 -49.818 64.929 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -109.433 -51.483 63.475 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -107.838 -50.989 62.945 1.00 0.00 H new ATOM 21 N THR A 3 -109.124 -53.951 67.504 1.00 0.00 N ATOM 22 CA THR A 3 -110.148 -54.843 68.037 1.00 0.00 C ATOM 23 C THR A 3 -110.445 -54.506 69.494 1.00 0.00 C ATOM 24 O THR A 3 -110.640 -55.399 70.320 1.00 0.00 O ATOM 25 CB THR A 3 -109.681 -56.297 67.931 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.782 -56.425 66.839 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.889 -57.208 67.710 1.00 0.00 C ATOM 0 H THR A 3 -108.483 -53.574 68.202 1.00 0.00 H new ATOM 0 HA THR A 3 -111.059 -54.711 67.453 1.00 0.00 H new ATOM 0 HB THR A 3 -109.176 -56.585 68.853 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.481 -57.355 66.771 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.555 -58.243 67.635 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.578 -57.109 68.549 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.396 -56.922 66.789 1.00 0.00 H new ATOM 35 N THR A 4 -110.479 -53.215 69.804 1.00 0.00 N ATOM 36 CA THR A 4 -110.744 -52.772 71.167 1.00 0.00 C ATOM 37 C THR A 4 -112.225 -52.453 71.349 1.00 0.00 C ATOM 38 O THR A 4 -112.901 -52.042 70.405 1.00 0.00 O ATOM 39 CB THR A 4 -109.910 -51.530 71.485 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.728 -50.793 70.297 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.541 -51.947 72.023 1.00 0.00 C ATOM 0 H THR A 4 -110.327 -52.461 69.134 1.00 0.00 H new ATOM 0 HA THR A 4 -110.471 -53.577 71.849 1.00 0.00 H new ATOM 0 HB THR A 4 -110.424 -50.927 72.234 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.196 -49.992 70.487 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.952 -51.058 72.247 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.671 -52.535 72.931 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.023 -52.546 71.274 1.00 0.00 H new