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 -17:sc= 0.765 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00522 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.761 -2.309 -33.940 1.00 0.00 N ATOM 36 CA THR A 4 -21.638 -2.258 -33.011 1.00 0.00 C ATOM 37 C THR A 4 -21.526 -0.874 -32.381 1.00 0.00 C ATOM 38 O THR A 4 -22.358 -0.001 -32.626 1.00 0.00 O ATOM 39 CB THR A 4 -20.338 -2.594 -33.746 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.500 -2.286 -35.113 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.035 -4.086 -33.609 1.00 0.00 C ATOM 0 HA THR A 4 -21.809 -2.990 -32.222 1.00 0.00 H new ATOM 0 HB THR A 4 -19.518 -2.018 -33.318 1.00 0.00 H new ATOM 0 HG1 THR A 4 -21.454 -2.197 -35.317 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.109 -4.319 -34.134 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.928 -4.340 -32.554 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.852 -4.664 -34.041 1.00 0.00 H new ATOM 48 N THR A 5 -20.492 -0.682 -31.568 1.00 0.00 N ATOM 49 CA THR A 5 -20.282 0.600 -30.907 1.00 0.00 C ATOM 50 C THR A 5 -19.301 1.457 -31.701 1.00 0.00 C ATOM 51 O THR A 5 -18.411 0.939 -32.375 1.00 0.00 O ATOM 52 CB THR A 5 -19.740 0.377 -29.493 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.632 -0.494 -29.568 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.817 -0.268 -28.620 1.00 0.00 C ATOM 0 H THR A 5 -19.792 -1.392 -31.353 1.00 0.00 H new ATOM 0 HA THR A 5 -21.239 1.120 -30.851 1.00 0.00 H new ATOM 0 HB THR A 5 -19.447 1.333 -29.059 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.273 -0.645 -28.669 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.425 -0.424 -27.615 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.687 0.387 -28.573 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.107 -1.227 -29.049 1.00 0.00 H new ATOM 61 N PRO A 6 -19.450 2.752 -31.628 1.00 0.00 N ATOM 62 CA PRO A 6 -18.575 3.712 -32.353 1.00 0.00 C ATOM 63 C PRO A 6 -17.100 3.338 -32.238 1.00 0.00 C ATOM 64 O PRO A 6 -16.651 2.859 -31.196 1.00 0.00 O ATOM 65 CB PRO A 6 -18.850 5.065 -31.680 1.00 0.00 C ATOM 66 CG PRO A 6 -19.865 4.821 -30.601 1.00 0.00 C ATOM 67 CD PRO A 6 -20.475 3.443 -30.846 1.00 0.00 C ATOM 0 HA PRO A 6 -18.788 3.722 -33.422 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.934 5.480 -31.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.224 5.787 -32.405 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.397 4.863 -29.618 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.637 5.591 -30.620 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.684 2.924 -29.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.417 3.512 -31.390 1.00 0.00 H new