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+ -109:sc= 0.0702 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0215 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 14.893 7.944 -17.208 1.00 0.00 N ATOM 8 CA SER A 1 13.911 8.578 -18.087 1.00 0.00 C ATOM 9 C SER A 1 13.731 10.053 -17.745 1.00 0.00 C ATOM 10 O SER A 1 14.025 10.482 -16.627 1.00 0.00 O ATOM 11 CB SER A 1 12.567 7.856 -17.981 1.00 0.00 C ATOM 12 OG SER A 1 12.175 7.747 -16.627 1.00 0.00 O ATOM 0 H1 SER A 1 15.758 7.737 -17.747 1.00 0.00 H new ATOM 0 H2 SER A 1 15.120 8.585 -16.421 1.00 0.00 H new ATOM 0 H3 SER A 1 14.500 7.058 -16.830 1.00 0.00 H new ATOM 0 HA SER A 1 14.283 8.507 -19.109 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.809 8.400 -18.544 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.643 6.864 -18.426 1.00 0.00 H new ATOM 0 HG SER A 1 11.313 7.285 -16.572 1.00 0.00 H new ATOM 17 N THR A 2 13.245 10.826 -18.716 1.00 0.00 N ATOM 18 CA THR A 2 13.020 12.254 -18.519 1.00 0.00 C ATOM 19 C THR A 2 11.568 12.522 -18.114 1.00 0.00 C ATOM 20 O THR A 2 10.859 11.601 -17.703 1.00 0.00 O ATOM 21 CB THR A 2 13.381 13.017 -19.794 1.00 0.00 C ATOM 22 OG1 THR A 2 12.804 12.402 -20.924 1.00 0.00 O ATOM 23 CG2 THR A 2 14.866 13.093 -20.039 1.00 0.00 C ATOM 0 H THR A 2 13.000 10.486 -19.646 1.00 0.00 H new ATOM 0 HA THR A 2 13.661 12.604 -17.710 1.00 0.00 H new ATOM 0 HB THR A 2 12.994 14.025 -19.646 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.045 12.906 -21.729 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.055 13.647 -20.959 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.347 13.602 -19.204 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.271 12.086 -20.132 1.00 0.00 H new ATOM 30 N THR A 3 11.128 13.780 -18.213 1.00 0.00 N ATOM 31 CA THR A 3 9.767 14.143 -17.835 1.00 0.00 C ATOM 32 C THR A 3 8.865 14.268 -19.053 1.00 0.00 C ATOM 33 O THR A 3 9.326 14.188 -20.190 1.00 0.00 O ATOM 34 CB THR A 3 9.791 15.475 -17.095 1.00 0.00 C ATOM 35 OG1 THR A 3 10.546 16.412 -17.837 1.00 0.00 O ATOM 36 CG2 THR A 3 10.407 15.386 -15.718 1.00 0.00 C ATOM 0 H THR A 3 11.695 14.558 -18.551 1.00 0.00 H new ATOM 0 HA THR A 3 9.371 13.355 -17.195 1.00 0.00 H new ATOM 0 HB THR A 3 8.750 15.779 -16.983 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.561 17.269 -17.363 1.00 0.00 H new ATOM 0 HG21 THR A 3 10.392 16.369 -15.248 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.837 14.684 -15.109 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.437 15.040 -15.802 1.00 0.00 H new