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+ -139:sc= 0.228 (180deg=0.0066) USER MOD Single : A 1 SER OG : rot 180:sc= 0.141 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0271 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 20.703 4.210 -7.859 1.00 0.00 N ATOM 8 CA SER A 1 20.916 5.544 -7.298 1.00 0.00 C ATOM 9 C SER A 1 22.392 5.773 -6.983 1.00 0.00 C ATOM 10 O SER A 1 23.107 4.840 -6.611 1.00 0.00 O ATOM 11 CB SER A 1 20.089 5.710 -6.021 1.00 0.00 C ATOM 12 OG SER A 1 20.075 4.499 -5.286 1.00 0.00 O ATOM 0 H1 SER A 1 20.018 4.267 -8.639 1.00 0.00 H new ATOM 0 H2 SER A 1 21.605 3.836 -8.217 1.00 0.00 H new ATOM 0 H3 SER A 1 20.335 3.577 -7.120 1.00 0.00 H new ATOM 0 HA SER A 1 20.600 6.280 -8.038 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.507 6.510 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.070 6.002 -6.274 1.00 0.00 H new ATOM 0 HG SER A 1 19.545 4.617 -4.470 1.00 0.00 H new ATOM 17 N THR A 2 22.844 7.016 -7.139 1.00 0.00 N ATOM 18 CA THR A 2 24.238 7.365 -6.872 1.00 0.00 C ATOM 19 C THR A 2 24.415 7.924 -5.462 1.00 0.00 C ATOM 20 O THR A 2 23.497 7.878 -4.640 1.00 0.00 O ATOM 21 CB THR A 2 24.728 8.389 -7.893 1.00 0.00 C ATOM 22 OG1 THR A 2 23.780 9.427 -8.039 1.00 0.00 O ATOM 23 CG2 THR A 2 24.975 7.801 -9.260 1.00 0.00 C ATOM 0 H THR A 2 22.266 7.797 -7.449 1.00 0.00 H new ATOM 0 HA THR A 2 24.829 6.453 -6.954 1.00 0.00 H new ATOM 0 HB THR A 2 25.675 8.762 -7.503 1.00 0.00 H new ATOM 0 HG1 THR A 2 24.106 10.078 -8.695 1.00 0.00 H new ATOM 0 HG21 THR A 2 25.321 8.583 -9.935 1.00 0.00 H new ATOM 0 HG22 THR A 2 25.733 7.021 -9.189 1.00 0.00 H new ATOM 0 HG23 THR A 2 24.049 7.373 -9.645 1.00 0.00 H new ATOM 30 N THR A 3 25.609 8.449 -5.195 1.00 0.00 N ATOM 31 CA THR A 3 25.941 9.021 -3.904 1.00 0.00 C ATOM 32 C THR A 3 25.865 10.543 -3.958 1.00 0.00 C ATOM 33 O THR A 3 25.605 11.125 -5.012 1.00 0.00 O ATOM 34 CB THR A 3 27.358 8.594 -3.534 1.00 0.00 C ATOM 35 OG1 THR A 3 28.225 8.867 -4.618 1.00 0.00 O ATOM 36 CG2 THR A 3 27.484 7.119 -3.229 1.00 0.00 C ATOM 0 H THR A 3 26.370 8.487 -5.873 1.00 0.00 H new ATOM 0 HA THR A 3 25.230 8.667 -3.157 1.00 0.00 H new ATOM 0 HB THR A 3 27.617 9.154 -2.635 1.00 0.00 H new ATOM 0 HG1 THR A 3 29.137 8.596 -4.384 1.00 0.00 H new ATOM 0 HG21 THR A 3 28.518 6.887 -2.974 1.00 0.00 H new ATOM 0 HG22 THR A 3 26.837 6.865 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 3 27.187 6.540 -4.104 1.00 0.00 H new