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+ -126:sc= 0.089 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0334 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0184 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -3.366 9.771 -16.757 1.00 0.00 N ATOM 8 CA SER A 1 -3.433 11.117 -17.323 1.00 0.00 C ATOM 9 C SER A 1 -3.471 12.183 -16.228 1.00 0.00 C ATOM 10 O SER A 1 -3.450 11.868 -15.037 1.00 0.00 O ATOM 11 CB SER A 1 -4.663 11.253 -18.225 1.00 0.00 C ATOM 12 OG SER A 1 -5.852 11.243 -17.457 1.00 0.00 O ATOM 0 H1 SER A 1 -2.553 9.264 -17.161 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.256 9.834 -15.725 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.241 9.256 -16.982 1.00 0.00 H new ATOM 0 HA SER A 1 -2.532 11.272 -17.916 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.601 12.180 -18.795 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.683 10.436 -18.946 1.00 0.00 H new ATOM 0 HG SER A 1 -6.626 11.333 -18.051 1.00 0.00 H new ATOM 17 N THR A 2 -3.519 13.448 -16.644 1.00 0.00 N ATOM 18 CA THR A 2 -3.558 14.568 -15.706 1.00 0.00 C ATOM 19 C THR A 2 -4.987 15.040 -15.456 1.00 0.00 C ATOM 20 O THR A 2 -5.949 14.391 -15.873 1.00 0.00 O ATOM 21 CB THR A 2 -2.717 15.724 -16.238 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.942 15.882 -17.626 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.232 15.526 -16.035 1.00 0.00 C ATOM 0 H THR A 2 -3.532 13.723 -17.626 1.00 0.00 H new ATOM 0 HA THR A 2 -3.147 14.223 -14.758 1.00 0.00 H new ATOM 0 HB THR A 2 -3.025 16.604 -15.674 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.401 16.627 -17.962 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.692 16.384 -16.436 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.020 15.429 -14.970 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.911 14.622 -16.553 1.00 0.00 H new ATOM 30 N THR A 3 -5.114 16.172 -14.764 1.00 0.00 N ATOM 31 CA THR A 3 -6.407 16.745 -14.439 1.00 0.00 C ATOM 32 C THR A 3 -6.707 17.955 -15.316 1.00 0.00 C ATOM 33 O THR A 3 -5.865 18.398 -16.099 1.00 0.00 O ATOM 34 CB THR A 3 -6.401 17.160 -12.971 1.00 0.00 C ATOM 35 OG1 THR A 3 -5.243 17.929 -12.702 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.379 15.983 -12.027 1.00 0.00 C ATOM 0 H THR A 3 -4.321 16.712 -14.416 1.00 0.00 H new ATOM 0 HA THR A 3 -7.182 16.000 -14.620 1.00 0.00 H new ATOM 0 HB THR A 3 -7.319 17.724 -12.808 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.240 18.197 -11.759 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.376 16.342 -10.998 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.262 15.367 -12.193 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.483 15.389 -12.207 1.00 0.00 H new