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+ -111:sc= 0.0606 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0335 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 9.544 5.003 -14.917 1.00 0.00 N ATOM 8 CA SER A 1 9.903 6.328 -14.413 1.00 0.00 C ATOM 9 C SER A 1 9.372 7.429 -15.332 1.00 0.00 C ATOM 10 O SER A 1 9.078 7.184 -16.505 1.00 0.00 O ATOM 11 CB SER A 1 11.423 6.453 -14.299 1.00 0.00 C ATOM 12 OG SER A 1 12.007 6.471 -15.588 1.00 0.00 O ATOM 0 H1 SER A 1 8.845 4.568 -14.282 1.00 0.00 H new ATOM 0 H2 SER A 1 9.137 5.093 -15.870 1.00 0.00 H new ATOM 0 H3 SER A 1 10.394 4.405 -14.958 1.00 0.00 H new ATOM 0 HA SER A 1 9.450 6.446 -13.429 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.681 7.365 -13.761 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.822 5.619 -13.722 1.00 0.00 H new ATOM 0 HG SER A 1 12.980 6.553 -15.505 1.00 0.00 H new ATOM 17 N THR A 2 9.266 8.644 -14.795 1.00 0.00 N ATOM 18 CA THR A 2 8.788 9.790 -15.567 1.00 0.00 C ATOM 19 C THR A 2 9.966 10.598 -16.121 1.00 0.00 C ATOM 20 O THR A 2 11.105 10.126 -16.129 1.00 0.00 O ATOM 21 CB THR A 2 7.893 10.681 -14.697 1.00 0.00 C ATOM 22 OG1 THR A 2 8.424 10.791 -13.392 1.00 0.00 O ATOM 23 CG2 THR A 2 6.477 10.166 -14.570 1.00 0.00 C ATOM 0 H THR A 2 9.505 8.860 -13.827 1.00 0.00 H new ATOM 0 HA THR A 2 8.201 9.418 -16.407 1.00 0.00 H new ATOM 0 HB THR A 2 7.867 11.647 -15.201 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.843 11.364 -12.850 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.898 10.843 -13.942 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.021 10.109 -15.558 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.490 9.174 -14.118 1.00 0.00 H new ATOM 30 N THR A 3 9.683 11.815 -16.586 1.00 0.00 N ATOM 31 CA THR A 3 10.696 12.694 -17.142 1.00 0.00 C ATOM 32 C THR A 3 11.103 13.740 -16.115 1.00 0.00 C ATOM 33 O THR A 3 10.267 14.227 -15.351 1.00 0.00 O ATOM 34 CB THR A 3 10.132 13.371 -18.386 1.00 0.00 C ATOM 35 OG1 THR A 3 8.813 13.813 -18.127 1.00 0.00 O ATOM 36 CG2 THR A 3 10.062 12.450 -19.578 1.00 0.00 C ATOM 0 H THR A 3 8.744 12.213 -16.585 1.00 0.00 H new ATOM 0 HA THR A 3 11.579 12.113 -17.409 1.00 0.00 H new ATOM 0 HB THR A 3 10.807 14.195 -18.617 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.451 14.250 -18.926 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.652 12.990 -20.432 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.063 12.093 -19.821 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.420 11.601 -19.344 1.00 0.00 H new