USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 19 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 4 THR OG1 : rot -21:sc= 0.757 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0835 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.583 -2.288 -33.121 1.00 0.00 N ATOM 36 CA THR A 4 -21.474 -1.986 -32.223 1.00 0.00 C ATOM 37 C THR A 4 -21.489 -0.512 -31.831 1.00 0.00 C ATOM 38 O THR A 4 -22.478 0.188 -32.047 1.00 0.00 O ATOM 39 CB THR A 4 -20.145 -2.323 -32.901 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.325 -2.267 -34.300 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.708 -3.737 -32.516 1.00 0.00 C ATOM 0 HA THR A 4 -21.585 -2.591 -31.323 1.00 0.00 H new ATOM 0 HB THR A 4 -19.383 -1.611 -32.584 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.277 -2.362 -34.511 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.761 -3.970 -33.002 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.585 -3.798 -31.435 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.466 -4.452 -32.836 1.00 0.00 H new ATOM 48 N THR A 5 -20.386 -0.048 -31.252 1.00 0.00 N ATOM 49 CA THR A 5 -20.283 1.345 -30.832 1.00 0.00 C ATOM 50 C THR A 5 -19.618 2.184 -31.918 1.00 0.00 C ATOM 51 O THR A 5 -19.007 1.651 -32.844 1.00 0.00 O ATOM 52 CB THR A 5 -19.470 1.443 -29.539 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.851 0.198 -29.302 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.397 1.765 -28.367 1.00 0.00 C ATOM 0 H THR A 5 -19.557 -0.611 -31.064 1.00 0.00 H new ATOM 0 HA THR A 5 -21.289 1.727 -30.658 1.00 0.00 H new ATOM 0 HB THR A 5 -18.722 2.230 -29.635 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.325 0.246 -28.477 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.813 1.834 -27.449 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.898 2.715 -28.550 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.142 0.976 -28.265 1.00 0.00 H new ATOM 61 N PRO A 6 -19.731 3.480 -31.818 1.00 0.00 N ATOM 62 CA PRO A 6 -19.150 4.424 -32.810 1.00 0.00 C ATOM 63 C PRO A 6 -17.636 4.558 -32.655 1.00 0.00 C ATOM 64 O PRO A 6 -17.042 5.541 -33.096 1.00 0.00 O ATOM 65 CB PRO A 6 -19.847 5.763 -32.520 1.00 0.00 C ATOM 66 CG PRO A 6 -20.796 5.527 -31.382 1.00 0.00 C ATOM 67 CD PRO A 6 -20.424 4.189 -30.744 1.00 0.00 C ATOM 0 HA PRO A 6 -19.307 4.078 -33.832 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.117 6.529 -32.260 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.382 6.118 -33.401 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.726 6.333 -30.651 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.826 5.509 -31.739 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.783 4.324 -29.873 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.307 3.645 -30.408 1.00 0.00 H new