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+ -100:sc= 0.0346 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.038 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 11.784 -30.663 -29.254 1.00 0.00 N ATOM 8 CA SER A 1 12.012 -29.523 -28.367 1.00 0.00 C ATOM 9 C SER A 1 11.553 -28.217 -29.013 1.00 0.00 C ATOM 10 O SER A 1 11.554 -28.083 -30.239 1.00 0.00 O ATOM 11 CB SER A 1 13.493 -29.426 -27.998 1.00 0.00 C ATOM 12 OG SER A 1 14.256 -29.019 -29.118 1.00 0.00 O ATOM 0 H1 SER A 1 10.916 -31.159 -28.966 1.00 0.00 H new ATOM 0 H2 SER A 1 11.682 -30.326 -30.233 1.00 0.00 H new ATOM 0 H3 SER A 1 12.591 -31.316 -29.195 1.00 0.00 H new ATOM 0 HA SER A 1 11.425 -29.682 -27.463 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.625 -28.715 -27.183 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.849 -30.392 -27.639 1.00 0.00 H new ATOM 0 HG SER A 1 15.201 -28.960 -28.866 1.00 0.00 H new ATOM 17 N THR A 2 11.165 -27.258 -28.176 1.00 0.00 N ATOM 18 CA THR A 2 10.706 -25.954 -28.650 1.00 0.00 C ATOM 19 C THR A 2 11.844 -24.928 -28.627 1.00 0.00 C ATOM 20 O THR A 2 13.014 -25.284 -28.473 1.00 0.00 O ATOM 21 CB THR A 2 9.547 -25.463 -27.781 1.00 0.00 C ATOM 22 OG1 THR A 2 9.856 -25.659 -26.416 1.00 0.00 O ATOM 23 CG2 THR A 2 8.238 -26.175 -28.056 1.00 0.00 C ATOM 0 H THR A 2 11.159 -27.360 -27.161 1.00 0.00 H new ATOM 0 HA THR A 2 10.367 -26.066 -29.680 1.00 0.00 H new ATOM 0 HB THR A 2 9.419 -24.409 -28.026 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.112 -25.342 -25.863 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.462 -25.775 -27.403 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.952 -26.021 -29.096 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.357 -27.242 -27.866 1.00 0.00 H new ATOM 30 N THR A 3 11.485 -23.656 -28.795 1.00 0.00 N ATOM 31 CA THR A 3 12.445 -22.564 -28.808 1.00 0.00 C ATOM 32 C THR A 3 12.414 -21.788 -27.495 1.00 0.00 C ATOM 33 O THR A 3 11.617 -22.084 -26.604 1.00 0.00 O ATOM 34 CB THR A 3 12.100 -21.640 -29.969 1.00 0.00 C ATOM 35 OG1 THR A 3 10.701 -21.419 -29.993 1.00 0.00 O ATOM 36 CG2 THR A 3 12.477 -22.222 -31.307 1.00 0.00 C ATOM 0 H THR A 3 10.518 -23.358 -28.926 1.00 0.00 H new ATOM 0 HA THR A 3 13.450 -22.968 -28.927 1.00 0.00 H new ATOM 0 HB THR A 3 12.662 -20.719 -29.812 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.477 -20.823 -30.738 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.208 -21.521 -32.097 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.551 -22.405 -31.334 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.945 -23.161 -31.458 1.00 0.00 H new