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 -38:sc= 0.265 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00714 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -22.501 -2.991 -34.793 1.00 0.00 N ATOM 36 CA THR A 4 -21.548 -2.930 -33.690 1.00 0.00 C ATOM 37 C THR A 4 -21.562 -1.549 -33.045 1.00 0.00 C ATOM 38 O THR A 4 -22.325 -0.672 -33.450 1.00 0.00 O ATOM 39 CB THR A 4 -20.139 -3.242 -34.202 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.874 -2.425 -35.320 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.055 -4.708 -34.630 1.00 0.00 C ATOM 0 HA THR A 4 -21.837 -3.669 -32.943 1.00 0.00 H new ATOM 0 HB THR A 4 -19.413 -3.054 -33.411 1.00 0.00 H new ATOM 0 HG1 THR A 4 -20.687 -2.336 -35.860 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.050 -4.924 -34.993 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.278 -5.349 -33.777 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.777 -4.897 -35.425 1.00 0.00 H new ATOM 48 N THR A 5 -20.715 -1.363 -32.037 1.00 0.00 N ATOM 49 CA THR A 5 -20.643 -0.085 -31.340 1.00 0.00 C ATOM 50 C THR A 5 -19.528 0.780 -31.920 1.00 0.00 C ATOM 51 O THR A 5 -18.513 0.269 -32.394 1.00 0.00 O ATOM 52 CB THR A 5 -20.387 -0.318 -29.849 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.243 -1.130 -29.709 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.583 -1.036 -29.224 1.00 0.00 C ATOM 0 H THR A 5 -20.074 -2.075 -31.687 1.00 0.00 H new ATOM 0 HA THR A 5 -21.593 0.433 -31.470 1.00 0.00 H new ATOM 0 HB THR A 5 -20.239 0.640 -29.350 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.067 -1.286 -28.758 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.395 -1.199 -28.163 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.478 -0.425 -29.345 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.730 -1.996 -29.718 1.00 0.00 H new ATOM 61 N PRO A 6 -19.704 2.072 -31.889 1.00 0.00 N ATOM 62 CA PRO A 6 -18.710 3.040 -32.427 1.00 0.00 C ATOM 63 C PRO A 6 -17.284 2.685 -32.010 1.00 0.00 C ATOM 64 O PRO A 6 -16.985 2.576 -30.821 1.00 0.00 O ATOM 65 CB PRO A 6 -19.131 4.393 -31.833 1.00 0.00 C ATOM 66 CG PRO A 6 -20.340 4.141 -30.982 1.00 0.00 C ATOM 67 CD PRO A 6 -20.873 2.756 -31.337 1.00 0.00 C ATOM 0 HA PRO A 6 -18.701 3.042 -33.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.324 4.821 -31.239 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.358 5.108 -32.624 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.081 4.192 -29.924 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.100 4.901 -31.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.264 2.239 -30.460 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.685 2.812 -32.062 1.00 0.00 H new