USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 16 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 1 SER N :NH3+ -120:sc= 0.0713 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0357 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0599 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 34.348 45.559 -7.606 1.00 0.00 N ATOM 8 CA SER A 1 34.499 46.848 -6.943 1.00 0.00 C ATOM 9 C SER A 1 33.540 46.982 -5.763 1.00 0.00 C ATOM 10 O SER A 1 32.614 46.184 -5.601 1.00 0.00 O ATOM 11 CB SER A 1 34.222 47.973 -7.932 1.00 0.00 C ATOM 12 OG SER A 1 32.832 48.058 -8.176 1.00 0.00 O ATOM 0 H1 SER A 1 35.249 45.042 -7.569 1.00 0.00 H new ATOM 0 H2 SER A 1 33.611 45.005 -7.125 1.00 0.00 H new ATOM 0 H3 SER A 1 34.076 45.709 -8.598 1.00 0.00 H new ATOM 0 HA SER A 1 35.522 46.913 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 1 34.590 48.919 -7.535 1.00 0.00 H new ATOM 0 HB3 SER A 1 34.755 47.790 -8.865 1.00 0.00 H new ATOM 0 HG SER A 1 32.655 48.783 -8.811 1.00 0.00 H new ATOM 17 N THR A 2 33.772 48.006 -4.952 1.00 0.00 N ATOM 18 CA THR A 2 32.940 48.280 -3.788 1.00 0.00 C ATOM 19 C THR A 2 31.890 49.350 -4.108 1.00 0.00 C ATOM 20 O THR A 2 31.592 49.616 -5.275 1.00 0.00 O ATOM 21 CB THR A 2 33.827 48.724 -2.623 1.00 0.00 C ATOM 22 OG1 THR A 2 34.863 49.560 -3.097 1.00 0.00 O ATOM 23 CG2 THR A 2 34.475 47.571 -1.891 1.00 0.00 C ATOM 0 H THR A 2 34.538 48.667 -5.081 1.00 0.00 H new ATOM 0 HA THR A 2 32.410 47.370 -3.508 1.00 0.00 H new ATOM 0 HB THR A 2 33.168 49.246 -1.929 1.00 0.00 H new ATOM 0 HG1 THR A 2 35.426 49.842 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 2 35.090 47.956 -1.077 1.00 0.00 H new ATOM 0 HG22 THR A 2 33.703 46.918 -1.485 1.00 0.00 H new ATOM 0 HG23 THR A 2 35.100 47.006 -2.583 1.00 0.00 H new ATOM 30 N THR A 3 31.325 49.946 -3.060 1.00 0.00 N ATOM 31 CA THR A 3 30.308 50.971 -3.182 1.00 0.00 C ATOM 32 C THR A 3 30.901 52.357 -2.957 1.00 0.00 C ATOM 33 O THR A 3 32.056 52.490 -2.547 1.00 0.00 O ATOM 34 CB THR A 3 29.237 50.678 -2.136 1.00 0.00 C ATOM 35 OG1 THR A 3 29.863 50.190 -0.954 1.00 0.00 O ATOM 36 CG2 THR A 3 28.263 49.627 -2.596 1.00 0.00 C ATOM 0 H THR A 3 31.568 49.724 -2.095 1.00 0.00 H new ATOM 0 HA THR A 3 29.883 50.960 -4.186 1.00 0.00 H new ATOM 0 HB THR A 3 28.696 51.607 -1.960 1.00 0.00 H new ATOM 0 HG1 THR A 3 29.181 50.001 -0.277 1.00 0.00 H new ATOM 0 HG21 THR A 3 27.520 49.453 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 3 27.764 49.966 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 3 28.798 48.700 -2.800 1.00 0.00 H new