USER MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 68:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.570 23.210 22.020 1.00 0.00 N ATOM 14 CA ASP A 2 36.250 24.120 20.940 1.00 0.00 C ATOM 15 C ASP A 2 35.220 23.490 20.020 1.00 0.00 C ATOM 16 O ASP A 2 35.410 22.370 19.570 1.00 0.00 O ATOM 17 CB ASP A 2 37.530 24.410 20.160 1.00 0.00 C ATOM 18 CG ASP A 2 37.430 25.550 19.160 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.400 26.220 18.970 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.520 25.880 18.640 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.837 25.045 21.342 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.326 24.638 20.869 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.826 23.506 19.628 1.00 0.00 H new ATOM 25 N PRO A 3 34.140 24.250 19.760 1.00 0.00 N ATOM 26 CA PRO A 3 33.210 23.840 18.730 1.00 0.00 C ATOM 27 C PRO A 3 33.770 23.790 17.320 1.00 0.00 C ATOM 28 O PRO A 3 33.240 23.140 16.420 1.00 0.00 O ATOM 29 CB PRO A 3 31.980 24.750 18.820 1.00 0.00 C ATOM 30 CG PRO A 3 32.660 26.020 19.320 1.00 0.00 C ATOM 31 CD PRO A 3 33.690 25.500 20.320 1.00 0.00 C ATOM 0 HA PRO A 3 32.952 22.799 18.925 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.486 24.887 17.858 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.228 24.374 19.513 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.132 26.570 18.506 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.948 26.698 19.792 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.516 26.201 20.440 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.248 25.357 21.306 1.00 0.00 H new ATOM 39 N THR A 4 34.810 24.580 17.030 1.00 0.00 N ATOM 40 CA THR A 4 35.340 24.910 15.720 1.00 0.00 C ATOM 41 C THR A 4 35.860 23.610 15.110 1.00 0.00 C ATOM 42 O THR A 4 36.780 23.110 15.750 1.00 0.00 O ATOM 43 CB THR A 4 36.430 25.970 15.630 1.00 0.00 C ATOM 44 OG1 THR A 4 36.190 27.090 16.460 1.00 0.00 O ATOM 45 CG2 THR A 4 36.450 26.470 14.190 1.00 0.00 C ATOM 0 H THR A 4 35.339 25.038 17.772 1.00 0.00 H new ATOM 0 HA THR A 4 34.509 25.370 15.186 1.00 0.00 H new ATOM 0 HB THR A 4 37.367 25.515 15.951 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.255 26.820 17.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.220 27.234 14.081 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.666 25.639 13.519 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.478 26.896 13.939 1.00 0.00 H new