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 -35:sc= 0.169 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.091 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.584 -2.601 -33.645 1.00 0.00 N ATOM 36 CA THR A 4 -21.366 -2.290 -32.906 1.00 0.00 C ATOM 37 C THR A 4 -21.316 -0.807 -32.554 1.00 0.00 C ATOM 38 O THR A 4 -22.147 -0.022 -33.012 1.00 0.00 O ATOM 39 CB THR A 4 -20.139 -2.659 -33.744 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.209 -1.970 -34.973 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.133 -4.163 -34.020 1.00 0.00 C ATOM 0 HA THR A 4 -21.365 -2.871 -31.983 1.00 0.00 H new ATOM 0 HB THR A 4 -19.232 -2.387 -33.204 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.145 -1.899 -35.256 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.258 -4.420 -34.617 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.100 -4.706 -33.076 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.037 -4.437 -34.565 1.00 0.00 H new ATOM 48 N THR A 5 -20.337 -0.430 -31.738 1.00 0.00 N ATOM 49 CA THR A 5 -20.192 0.962 -31.328 1.00 0.00 C ATOM 50 C THR A 5 -19.190 1.683 -32.225 1.00 0.00 C ATOM 51 O THR A 5 -18.316 1.059 -32.825 1.00 0.00 O ATOM 52 CB THR A 5 -19.721 1.032 -29.874 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.972 -0.129 -29.587 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.930 1.084 -28.939 1.00 0.00 C ATOM 0 H THR A 5 -19.638 -1.063 -31.350 1.00 0.00 H new ATOM 0 HA THR A 5 -21.162 1.451 -31.419 1.00 0.00 H new ATOM 0 HB THR A 5 -19.113 1.925 -29.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.662 -0.097 -28.658 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.588 1.134 -27.905 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.528 1.966 -29.166 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.536 0.189 -29.078 1.00 0.00 H new ATOM 61 N PRO A 6 -19.307 2.979 -32.321 1.00 0.00 N ATOM 62 CA PRO A 6 -18.407 3.814 -33.162 1.00 0.00 C ATOM 63 C PRO A 6 -16.942 3.421 -32.996 1.00 0.00 C ATOM 64 O PRO A 6 -16.289 3.816 -32.030 1.00 0.00 O ATOM 65 CB PRO A 6 -18.646 5.251 -32.670 1.00 0.00 C ATOM 66 CG PRO A 6 -19.664 5.175 -31.571 1.00 0.00 C ATOM 67 CD PRO A 6 -20.310 3.793 -31.637 1.00 0.00 C ATOM 0 HA PRO A 6 -18.621 3.690 -34.224 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.718 5.693 -32.306 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.003 5.883 -33.483 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.193 5.332 -30.601 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.416 5.955 -31.690 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.531 3.405 -30.642 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.251 3.816 -32.187 1.00 0.00 H new