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 USER MOD Single : A 4 THR OG1 : rot -82:sc= 0.0623 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.686 -54.179 65.098 1.00 0.00 N ATOM 8 CA PRO A 2 -107.023 -54.246 66.545 1.00 0.00 C ATOM 9 C PRO A 2 -108.396 -54.866 66.784 1.00 0.00 C ATOM 10 O PRO A 2 -109.019 -55.394 65.862 1.00 0.00 O ATOM 11 CB PRO A 2 -106.998 -52.781 67.013 1.00 0.00 C ATOM 12 CG PRO A 2 -106.645 -51.945 65.818 1.00 0.00 C ATOM 13 CD PRO A 2 -106.817 -52.819 64.577 1.00 0.00 C ATOM 0 HA PRO A 2 -106.322 -54.877 67.091 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -107.968 -52.488 67.416 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.267 -52.643 67.810 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.289 -51.067 65.761 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.619 -51.583 65.893 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.787 -52.661 64.106 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.058 -52.602 63.825 1.00 0.00 H new ATOM 21 N THR A 3 -108.863 -54.800 68.026 1.00 0.00 N ATOM 22 CA THR A 3 -110.164 -55.360 68.375 1.00 0.00 C ATOM 23 C THR A 3 -110.758 -54.629 69.575 1.00 0.00 C ATOM 24 O THR A 3 -111.252 -55.254 70.513 1.00 0.00 O ATOM 25 CB THR A 3 -110.022 -56.848 68.702 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.034 -57.018 69.708 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.607 -57.611 67.443 1.00 0.00 C ATOM 0 H THR A 3 -108.364 -54.367 68.803 1.00 0.00 H new ATOM 0 HA THR A 3 -110.831 -55.237 67.522 1.00 0.00 H new ATOM 0 HB THR A 3 -110.976 -57.234 69.061 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.943 -57.971 69.920 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.506 -58.671 67.677 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.366 -57.480 66.672 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.653 -57.226 67.082 1.00 0.00 H new ATOM 35 N THR A 4 -110.704 -53.301 69.539 1.00 0.00 N ATOM 36 CA THR A 4 -111.231 -52.495 70.633 1.00 0.00 C ATOM 37 C THR A 4 -112.663 -52.060 70.337 1.00 0.00 C ATOM 38 O THR A 4 -113.249 -52.462 69.333 1.00 0.00 O ATOM 39 CB THR A 4 -110.353 -51.259 70.842 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.807 -50.879 69.598 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.210 -51.591 71.803 1.00 0.00 C ATOM 0 H THR A 4 -110.304 -52.764 68.770 1.00 0.00 H new ATOM 0 HA THR A 4 -111.227 -53.100 71.539 1.00 0.00 H new ATOM 0 HB THR A 4 -110.953 -50.451 71.260 1.00 0.00 H new ATOM 0 HG1 THR A 4 -109.017 -51.427 69.406 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.588 -50.707 71.948 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.621 -51.907 72.762 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.605 -52.396 71.385 1.00 0.00 H new