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= 0.11 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0411 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.046 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -10.668 3.652 -11.635 1.00 0.00 N ATOM 8 CA SER A 1 -10.416 5.086 -11.765 1.00 0.00 C ATOM 9 C SER A 1 -11.665 5.892 -11.412 1.00 0.00 C ATOM 10 O SER A 1 -12.721 5.323 -11.126 1.00 0.00 O ATOM 11 CB SER A 1 -9.958 5.420 -13.188 1.00 0.00 C ATOM 12 OG SER A 1 -10.921 5.005 -14.141 1.00 0.00 O ATOM 0 H1 SER A 1 -9.925 3.221 -11.050 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.594 3.502 -11.186 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.665 3.212 -12.577 1.00 0.00 H new ATOM 0 HA SER A 1 -9.624 5.356 -11.067 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.791 6.493 -13.278 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.005 4.931 -13.392 1.00 0.00 H new ATOM 0 HG SER A 1 -10.608 5.230 -15.042 1.00 0.00 H new ATOM 17 N THR A 2 -11.540 7.218 -11.432 1.00 0.00 N ATOM 18 CA THR A 2 -12.662 8.095 -11.113 1.00 0.00 C ATOM 19 C THR A 2 -13.389 8.528 -12.397 1.00 0.00 C ATOM 20 O THR A 2 -13.317 7.835 -13.413 1.00 0.00 O ATOM 21 CB THR A 2 -12.158 9.305 -10.314 1.00 0.00 C ATOM 22 OG1 THR A 2 -10.951 9.784 -10.860 1.00 0.00 O ATOM 23 CG2 THR A 2 -11.901 8.998 -8.857 1.00 0.00 C ATOM 0 H THR A 2 -10.675 7.706 -11.665 1.00 0.00 H new ATOM 0 HA THR A 2 -13.382 7.554 -10.498 1.00 0.00 H new ATOM 0 HB THR A 2 -12.954 10.047 -10.378 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.642 10.556 -10.342 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.547 9.897 -8.353 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.825 8.659 -8.388 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.145 8.216 -8.778 1.00 0.00 H new ATOM 30 N THR A 3 -14.104 9.654 -12.343 1.00 0.00 N ATOM 31 CA THR A 3 -14.854 10.161 -13.482 1.00 0.00 C ATOM 32 C THR A 3 -14.084 11.264 -14.185 1.00 0.00 C ATOM 33 O THR A 3 -13.422 12.075 -13.538 1.00 0.00 O ATOM 34 CB THR A 3 -16.190 10.709 -12.989 1.00 0.00 C ATOM 35 OG1 THR A 3 -15.994 11.405 -11.770 1.00 0.00 O ATOM 36 CG2 THR A 3 -17.219 9.632 -12.732 1.00 0.00 C ATOM 0 H THR A 3 -14.176 10.235 -11.508 1.00 0.00 H new ATOM 0 HA THR A 3 -15.016 9.348 -14.190 1.00 0.00 H new ATOM 0 HB THR A 3 -16.563 11.359 -13.781 1.00 0.00 H new ATOM 0 HG1 THR A 3 -16.851 11.759 -11.454 1.00 0.00 H new ATOM 0 HG21 THR A 3 -18.145 10.089 -12.384 1.00 0.00 H new ATOM 0 HG22 THR A 3 -17.410 9.083 -13.654 1.00 0.00 H new ATOM 0 HG23 THR A 3 -16.845 8.946 -11.972 1.00 0.00 H new