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= 0.0493 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -106.970 -54.662 65.319 1.00 0.00 N ATOM 8 CA PRO A 2 -107.933 -53.599 65.714 1.00 0.00 C ATOM 9 C PRO A 2 -109.333 -54.156 65.953 1.00 0.00 C ATOM 10 O PRO A 2 -110.084 -54.400 65.009 1.00 0.00 O ATOM 11 CB PRO A 2 -107.931 -52.619 64.530 1.00 0.00 C ATOM 12 CG PRO A 2 -106.968 -53.160 63.514 1.00 0.00 C ATOM 13 CD PRO A 2 -106.673 -54.610 63.888 1.00 0.00 C ATOM 0 HA PRO A 2 -107.645 -53.127 66.653 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.930 -52.527 64.104 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.630 -51.623 64.854 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.394 -53.102 62.513 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.050 -52.572 63.505 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.295 -55.304 63.324 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.635 -54.874 63.684 1.00 0.00 H new ATOM 21 N THR A 3 -109.678 -54.353 67.221 1.00 0.00 N ATOM 22 CA THR A 3 -110.991 -54.881 67.574 1.00 0.00 C ATOM 23 C THR A 3 -111.401 -54.418 68.967 1.00 0.00 C ATOM 24 O THR A 3 -111.998 -55.175 69.732 1.00 0.00 O ATOM 25 CB THR A 3 -110.967 -56.411 67.529 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.929 -56.841 66.659 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.312 -56.928 67.018 1.00 0.00 C ATOM 0 H THR A 3 -109.071 -54.157 68.017 1.00 0.00 H new ATOM 0 HA THR A 3 -111.717 -54.506 66.853 1.00 0.00 H new ATOM 0 HB THR A 3 -110.787 -56.803 68.530 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.911 -57.820 66.630 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.295 -58.017 66.986 1.00 0.00 H new ATOM 0 HG22 THR A 3 -113.107 -56.597 67.687 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.495 -56.539 66.017 1.00 0.00 H new ATOM 35 N THR A 4 -111.076 -53.170 69.291 1.00 0.00 N ATOM 36 CA THR A 4 -111.410 -52.620 70.599 1.00 0.00 C ATOM 37 C THR A 4 -112.724 -51.849 70.538 1.00 0.00 C ATOM 38 O THR A 4 -113.067 -51.269 69.509 1.00 0.00 O ATOM 39 CB THR A 4 -110.296 -51.688 71.082 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.700 -51.070 69.957 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.238 -52.506 71.822 1.00 0.00 C ATOM 0 H THR A 4 -110.586 -52.525 68.671 1.00 0.00 H new ATOM 0 HA THR A 4 -111.517 -53.449 71.298 1.00 0.00 H new ATOM 0 HB THR A 4 -110.708 -50.932 71.751 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.985 -50.469 70.254 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.443 -51.845 72.167 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.695 -53.002 72.678 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.821 -53.255 71.149 1.00 0.00 H new