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+ -137:sc= 0.113 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0703 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 20.512 -11.720 11.714 1.00 0.00 N ATOM 8 CA SER A 1 19.919 -10.540 12.343 1.00 0.00 C ATOM 9 C SER A 1 18.411 -10.494 12.110 1.00 0.00 C ATOM 10 O SER A 1 17.884 -11.213 11.258 1.00 0.00 O ATOM 11 CB SER A 1 20.565 -9.273 11.783 1.00 0.00 C ATOM 12 OG SER A 1 20.559 -9.301 10.367 1.00 0.00 O ATOM 0 H1 SER A 1 21.202 -12.149 12.363 1.00 0.00 H new ATOM 0 H2 SER A 1 19.765 -12.410 11.497 1.00 0.00 H new ATOM 0 H3 SER A 1 20.991 -11.441 10.834 1.00 0.00 H new ATOM 0 HA SER A 1 20.100 -10.599 13.416 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.026 -8.395 12.138 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.589 -9.187 12.147 1.00 0.00 H new ATOM 0 HG SER A 1 20.974 -8.483 10.022 1.00 0.00 H new ATOM 17 N THR A 2 17.720 -9.643 12.869 1.00 0.00 N ATOM 18 CA THR A 2 16.272 -9.504 12.738 1.00 0.00 C ATOM 19 C THR A 2 15.896 -8.329 11.840 1.00 0.00 C ATOM 20 O THR A 2 16.750 -7.707 11.205 1.00 0.00 O ATOM 21 CB THR A 2 15.617 -9.315 14.103 1.00 0.00 C ATOM 22 OG1 THR A 2 16.331 -8.357 14.857 1.00 0.00 O ATOM 23 CG2 THR A 2 15.541 -10.582 14.922 1.00 0.00 C ATOM 0 H THR A 2 18.139 -9.042 13.578 1.00 0.00 H new ATOM 0 HA THR A 2 15.908 -10.425 12.282 1.00 0.00 H new ATOM 0 HB THR A 2 14.599 -8.987 13.894 1.00 0.00 H new ATOM 0 HG1 THR A 2 15.902 -8.242 15.730 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.064 -10.369 15.878 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.958 -11.329 14.384 1.00 0.00 H new ATOM 0 HG23 THR A 2 16.547 -10.964 15.096 1.00 0.00 H new ATOM 30 N THR A 3 14.597 -8.049 11.797 1.00 0.00 N ATOM 31 CA THR A 3 14.041 -6.978 10.994 1.00 0.00 C ATOM 32 C THR A 3 13.684 -5.773 11.860 1.00 0.00 C ATOM 33 O THR A 3 13.845 -5.801 13.081 1.00 0.00 O ATOM 34 CB THR A 3 12.795 -7.526 10.312 1.00 0.00 C ATOM 35 OG1 THR A 3 12.057 -8.293 11.250 1.00 0.00 O ATOM 36 CG2 THR A 3 13.124 -8.431 9.150 1.00 0.00 C ATOM 0 H THR A 3 13.897 -8.569 12.327 1.00 0.00 H new ATOM 0 HA THR A 3 14.771 -6.640 10.259 1.00 0.00 H new ATOM 0 HB THR A 3 12.230 -6.671 9.941 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.251 -8.649 10.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.201 -8.794 8.699 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.697 -7.876 8.407 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.713 -9.277 9.503 1.00 0.00 H new