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= -0.346 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0542 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.186 -55.168 64.383 1.00 0.00 N ATOM 8 CA PRO A 2 -107.919 -54.164 65.200 1.00 0.00 C ATOM 9 C PRO A 2 -108.925 -54.818 66.143 1.00 0.00 C ATOM 10 O PRO A 2 -109.797 -55.572 65.709 1.00 0.00 O ATOM 11 CB PRO A 2 -108.634 -53.277 64.168 1.00 0.00 C ATOM 12 CG PRO A 2 -108.284 -53.814 62.811 1.00 0.00 C ATOM 13 CD PRO A 2 -107.097 -54.760 62.983 1.00 0.00 C ATOM 0 HA PRO A 2 -107.244 -53.601 65.844 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.713 -53.296 64.324 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.316 -52.239 64.266 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.134 -54.340 62.376 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.031 -53.001 62.131 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.165 -55.615 62.311 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.152 -54.261 62.770 1.00 0.00 H new ATOM 21 N THR A 3 -108.799 -54.524 67.432 1.00 0.00 N ATOM 22 CA THR A 3 -109.702 -55.090 68.427 1.00 0.00 C ATOM 23 C THR A 3 -109.812 -54.168 69.637 1.00 0.00 C ATOM 24 O THR A 3 -109.801 -54.625 70.781 1.00 0.00 O ATOM 25 CB THR A 3 -109.196 -56.464 68.873 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.435 -57.049 67.825 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.385 -57.364 69.209 1.00 0.00 C ATOM 0 H THR A 3 -108.085 -53.901 67.811 1.00 0.00 H new ATOM 0 HA THR A 3 -110.688 -55.197 67.975 1.00 0.00 H new ATOM 0 HB THR A 3 -108.569 -56.352 69.758 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.109 -57.928 68.109 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.023 -58.342 69.526 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.966 -56.914 70.014 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.015 -57.479 68.327 1.00 0.00 H new ATOM 35 N THR A 4 -109.917 -52.869 69.378 1.00 0.00 N ATOM 36 CA THR A 4 -110.016 -51.891 70.455 1.00 0.00 C ATOM 37 C THR A 4 -111.478 -51.557 70.741 1.00 0.00 C ATOM 38 O THR A 4 -112.346 -51.746 69.889 1.00 0.00 O ATOM 39 CB THR A 4 -109.264 -50.614 70.073 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.386 -50.419 68.681 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.782 -50.762 70.423 1.00 0.00 C ATOM 0 H THR A 4 -109.936 -52.471 68.439 1.00 0.00 H new ATOM 0 HA THR A 4 -109.570 -52.320 71.352 1.00 0.00 H new ATOM 0 HB THR A 4 -109.682 -49.766 70.616 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.910 -49.602 68.422 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.251 -49.850 70.149 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.677 -50.936 71.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.361 -51.605 69.876 1.00 0.00 H new