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+ 145:sc= 0.0421 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00695 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0106 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -12.272 0.704 -9.950 1.00 0.00 N ATOM 8 CA SER A 1 -12.234 -0.440 -9.041 1.00 0.00 C ATOM 9 C SER A 1 -11.536 -1.632 -9.689 1.00 0.00 C ATOM 10 O SER A 1 -11.586 -1.807 -10.909 1.00 0.00 O ATOM 11 CB SER A 1 -13.648 -0.836 -8.619 1.00 0.00 C ATOM 12 OG SER A 1 -14.336 -1.432 -9.701 1.00 0.00 O ATOM 0 H1 SER A 1 -13.160 1.228 -9.812 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.466 1.331 -9.753 1.00 0.00 H new ATOM 0 H3 SER A 1 -12.218 0.368 -10.933 1.00 0.00 H new ATOM 0 HA SER A 1 -11.668 -0.144 -8.158 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.603 -1.531 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.191 0.044 -8.274 1.00 0.00 H new ATOM 0 HG SER A 1 -15.240 -1.682 -9.416 1.00 0.00 H new ATOM 17 N THR A 2 -10.885 -2.446 -8.863 1.00 0.00 N ATOM 18 CA THR A 2 -10.172 -3.624 -9.349 1.00 0.00 C ATOM 19 C THR A 2 -11.014 -4.895 -9.216 1.00 0.00 C ATOM 20 O THR A 2 -12.208 -4.840 -8.913 1.00 0.00 O ATOM 21 CB THR A 2 -8.852 -3.794 -8.599 1.00 0.00 C ATOM 22 OG1 THR A 2 -9.063 -3.701 -7.204 1.00 0.00 O ATOM 23 CG2 THR A 2 -7.813 -2.762 -8.975 1.00 0.00 C ATOM 0 H THR A 2 -10.836 -2.312 -7.853 1.00 0.00 H new ATOM 0 HA THR A 2 -9.969 -3.467 -10.408 1.00 0.00 H new ATOM 0 HB THR A 2 -8.479 -4.778 -8.882 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.209 -3.813 -6.736 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.901 -2.940 -8.406 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.596 -2.835 -10.041 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.192 -1.765 -8.750 1.00 0.00 H new ATOM 30 N THR A 3 -10.369 -6.034 -9.461 1.00 0.00 N ATOM 31 CA THR A 3 -11.010 -7.340 -9.390 1.00 0.00 C ATOM 32 C THR A 3 -10.598 -8.088 -8.123 1.00 0.00 C ATOM 33 O THR A 3 -9.801 -7.588 -7.329 1.00 0.00 O ATOM 34 CB THR A 3 -10.606 -8.144 -10.624 1.00 0.00 C ATOM 35 OG1 THR A 3 -9.203 -8.067 -10.805 1.00 0.00 O ATOM 36 CG2 THR A 3 -11.244 -7.636 -11.895 1.00 0.00 C ATOM 0 H THR A 3 -9.382 -6.074 -9.715 1.00 0.00 H new ATOM 0 HA THR A 3 -12.091 -7.207 -9.359 1.00 0.00 H new ATOM 0 HB THR A 3 -10.944 -9.165 -10.444 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.946 -8.585 -11.596 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.918 -8.248 -12.736 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.329 -7.692 -11.805 1.00 0.00 H new ATOM 0 HG23 THR A 3 -10.946 -6.601 -12.063 1.00 0.00 H new