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+ 129:sc= 0.0589 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00509 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00846 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 8.581 -23.576 -43.845 1.00 0.00 N ATOM 8 CA SER A 1 8.172 -24.477 -44.921 1.00 0.00 C ATOM 9 C SER A 1 8.860 -24.115 -46.236 1.00 0.00 C ATOM 10 O SER A 1 9.224 -22.959 -46.462 1.00 0.00 O ATOM 11 CB SER A 1 6.656 -24.423 -45.110 1.00 0.00 C ATOM 12 OG SER A 1 6.282 -23.204 -45.723 1.00 0.00 O ATOM 0 H1 SER A 1 7.737 -23.199 -43.369 1.00 0.00 H new ATOM 0 H2 SER A 1 9.162 -24.097 -43.158 1.00 0.00 H new ATOM 0 H3 SER A 1 9.135 -22.790 -44.242 1.00 0.00 H new ATOM 0 HA SER A 1 8.469 -25.487 -44.639 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.329 -25.262 -45.724 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.158 -24.521 -44.145 1.00 0.00 H new ATOM 0 HG SER A 1 5.309 -23.182 -45.840 1.00 0.00 H new ATOM 17 N THR A 2 9.026 -25.113 -47.101 1.00 0.00 N ATOM 18 CA THR A 2 9.658 -24.907 -48.402 1.00 0.00 C ATOM 19 C THR A 2 8.616 -24.710 -49.500 1.00 0.00 C ATOM 20 O THR A 2 7.417 -24.609 -49.229 1.00 0.00 O ATOM 21 CB THR A 2 10.540 -26.100 -48.761 1.00 0.00 C ATOM 22 OG1 THR A 2 9.838 -27.308 -48.536 1.00 0.00 O ATOM 23 CG2 THR A 2 11.822 -26.169 -47.963 1.00 0.00 C ATOM 0 H THR A 2 8.731 -26.073 -46.924 1.00 0.00 H new ATOM 0 HA THR A 2 10.268 -24.006 -48.329 1.00 0.00 H new ATOM 0 HB THR A 2 10.797 -25.966 -49.812 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.411 -28.068 -48.771 1.00 0.00 H new ATOM 0 HG21 THR A 2 12.397 -27.042 -48.273 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.409 -25.267 -48.138 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.586 -26.248 -46.902 1.00 0.00 H new ATOM 30 N THR A 3 9.092 -24.661 -50.743 1.00 0.00 N ATOM 31 CA THR A 3 8.234 -24.487 -51.901 1.00 0.00 C ATOM 32 C THR A 3 8.094 -25.798 -52.660 1.00 0.00 C ATOM 33 O THR A 3 8.973 -26.660 -52.589 1.00 0.00 O ATOM 34 CB THR A 3 8.841 -23.417 -52.795 1.00 0.00 C ATOM 35 OG1 THR A 3 10.219 -23.677 -52.974 1.00 0.00 O ATOM 36 CG2 THR A 3 8.726 -22.039 -52.199 1.00 0.00 C ATOM 0 H THR A 3 10.083 -24.741 -50.970 1.00 0.00 H new ATOM 0 HA THR A 3 7.239 -24.179 -51.581 1.00 0.00 H new ATOM 0 HB THR A 3 8.293 -23.447 -53.737 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.610 -22.988 -53.552 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.174 -21.311 -52.876 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.675 -21.795 -52.048 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.246 -22.012 -51.241 1.00 0.00 H new