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= -0.371 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0738 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.921 -55.834 67.651 1.00 0.00 N ATOM 8 CA PRO A 2 -107.785 -54.433 68.131 1.00 0.00 C ATOM 9 C PRO A 2 -108.855 -54.076 69.160 1.00 0.00 C ATOM 10 O PRO A 2 -109.819 -54.817 69.351 1.00 0.00 O ATOM 11 CB PRO A 2 -107.941 -53.576 66.864 1.00 0.00 C ATOM 12 CG PRO A 2 -108.161 -54.521 65.719 1.00 0.00 C ATOM 13 CD PRO A 2 -107.780 -55.920 66.199 1.00 0.00 C ATOM 0 HA PRO A 2 -106.832 -54.272 68.635 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.782 -52.889 66.964 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.051 -52.969 66.697 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.202 -54.497 65.396 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.554 -54.232 64.861 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -108.436 -56.681 65.777 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.762 -56.180 65.910 1.00 0.00 H new ATOM 21 N THR A 3 -108.676 -52.937 69.821 1.00 0.00 N ATOM 22 CA THR A 3 -109.631 -52.491 70.829 1.00 0.00 C ATOM 23 C THR A 3 -109.601 -50.971 70.961 1.00 0.00 C ATOM 24 O THR A 3 -109.503 -50.436 72.065 1.00 0.00 O ATOM 25 CB THR A 3 -109.300 -53.130 72.180 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.907 -54.479 71.980 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.535 -53.084 73.083 1.00 0.00 C ATOM 0 H THR A 3 -107.884 -52.310 69.678 1.00 0.00 H new ATOM 0 HA THR A 3 -110.630 -52.797 70.517 1.00 0.00 H new ATOM 0 HB THR A 3 -108.486 -52.581 72.653 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.693 -54.889 72.844 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.299 -53.539 74.045 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.836 -52.047 73.236 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.351 -53.633 72.612 1.00 0.00 H new ATOM 35 N THR A 4 -109.685 -50.283 69.827 1.00 0.00 N ATOM 36 CA THR A 4 -109.655 -48.825 69.827 1.00 0.00 C ATOM 37 C THR A 4 -111.070 -48.258 69.824 1.00 0.00 C ATOM 38 O THR A 4 -111.272 -47.066 69.593 1.00 0.00 O ATOM 39 CB THR A 4 -108.896 -48.318 68.598 1.00 0.00 C ATOM 40 OG1 THR A 4 -108.939 -49.314 67.601 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.437 -48.047 68.964 1.00 0.00 C ATOM 0 H THR A 4 -109.774 -50.707 68.904 1.00 0.00 H new ATOM 0 HA THR A 4 -109.146 -48.492 70.731 1.00 0.00 H new ATOM 0 HB THR A 4 -109.355 -47.397 68.239 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.458 -49.002 66.806 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.902 -47.687 68.085 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.393 -47.293 69.750 1.00 0.00 H new ATOM 0 HG23 THR A 4 -106.974 -48.968 69.318 1.00 0.00 H new