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+ -95:sc= 0.0574 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0432 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 4.241 -11.270 -43.110 1.00 0.00 N ATOM 8 CA SER A 1 3.018 -10.963 -42.375 1.00 0.00 C ATOM 9 C SER A 1 3.320 -10.174 -41.101 1.00 0.00 C ATOM 10 O SER A 1 4.441 -10.204 -40.589 1.00 0.00 O ATOM 11 CB SER A 1 2.314 -12.261 -41.996 1.00 0.00 C ATOM 12 OG SER A 1 3.043 -12.914 -40.973 1.00 0.00 O ATOM 0 H1 SER A 1 4.397 -10.547 -43.841 1.00 0.00 H new ATOM 0 H2 SER A 1 5.048 -11.279 -42.454 1.00 0.00 H new ATOM 0 H3 SER A 1 4.151 -12.203 -43.560 1.00 0.00 H new ATOM 0 HA SER A 1 2.380 -10.356 -43.018 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.300 -12.051 -41.657 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.231 -12.910 -42.868 1.00 0.00 H new ATOM 0 HG SER A 1 2.589 -13.747 -40.729 1.00 0.00 H new ATOM 17 N THR A 2 2.304 -9.485 -40.586 1.00 0.00 N ATOM 18 CA THR A 2 2.444 -8.706 -39.360 1.00 0.00 C ATOM 19 C THR A 2 1.958 -9.511 -38.154 1.00 0.00 C ATOM 20 O THR A 2 1.736 -10.720 -38.245 1.00 0.00 O ATOM 21 CB THR A 2 1.650 -7.399 -39.462 1.00 0.00 C ATOM 22 OG1 THR A 2 0.421 -7.622 -40.119 1.00 0.00 O ATOM 23 CG2 THR A 2 2.371 -6.309 -40.219 1.00 0.00 C ATOM 0 H THR A 2 1.373 -9.451 -41.001 1.00 0.00 H new ATOM 0 HA THR A 2 3.500 -8.471 -39.226 1.00 0.00 H new ATOM 0 HB THR A 2 1.508 -7.069 -38.433 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.077 -6.780 -40.176 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.748 -5.415 -40.250 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.311 -6.079 -39.718 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.574 -6.645 -41.236 1.00 0.00 H new ATOM 30 N THR A 3 1.797 -8.825 -37.028 1.00 0.00 N ATOM 31 CA THR A 3 1.339 -9.435 -35.794 1.00 0.00 C ATOM 32 C THR A 3 -0.143 -9.136 -35.577 1.00 0.00 C ATOM 33 O THR A 3 -0.755 -8.398 -36.351 1.00 0.00 O ATOM 34 CB THR A 3 2.165 -8.865 -34.643 1.00 0.00 C ATOM 35 OG1 THR A 3 2.280 -7.464 -34.801 1.00 0.00 O ATOM 36 CG2 THR A 3 3.571 -9.410 -34.597 1.00 0.00 C ATOM 0 H THR A 3 1.983 -7.825 -36.949 1.00 0.00 H new ATOM 0 HA THR A 3 1.463 -10.517 -35.843 1.00 0.00 H new ATOM 0 HB THR A 3 1.646 -9.146 -33.726 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.808 -7.094 -34.063 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.106 -8.966 -33.757 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.538 -10.493 -34.475 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.087 -9.165 -35.526 1.00 0.00 H new