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+ -124:sc= 0.0886 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00464 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.01 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 0.692 -3.908 -65.608 1.00 0.00 N ATOM 8 CA SER A 1 -0.450 -4.799 -65.407 1.00 0.00 C ATOM 9 C SER A 1 -0.125 -5.905 -64.397 1.00 0.00 C ATOM 10 O SER A 1 0.921 -5.873 -63.744 1.00 0.00 O ATOM 11 CB SER A 1 -0.880 -5.407 -66.742 1.00 0.00 C ATOM 12 OG SER A 1 0.183 -6.127 -67.332 1.00 0.00 O ATOM 0 H1 SER A 1 0.407 -2.928 -65.409 1.00 0.00 H new ATOM 0 H2 SER A 1 1.463 -4.181 -64.965 1.00 0.00 H new ATOM 0 H3 SER A 1 1.020 -3.980 -66.592 1.00 0.00 H new ATOM 0 HA SER A 1 -1.272 -4.210 -65.001 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.732 -6.069 -66.587 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.209 -4.617 -67.417 1.00 0.00 H new ATOM 0 HG SER A 1 -0.114 -6.509 -68.184 1.00 0.00 H new ATOM 17 N THR A 2 -1.035 -6.874 -64.261 1.00 0.00 N ATOM 18 CA THR A 2 -0.846 -7.977 -63.318 1.00 0.00 C ATOM 19 C THR A 2 -0.249 -9.216 -63.987 1.00 0.00 C ATOM 20 O THR A 2 0.145 -9.187 -65.154 1.00 0.00 O ATOM 21 CB THR A 2 -2.179 -8.351 -62.669 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.172 -8.550 -63.659 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.692 -7.304 -61.709 1.00 0.00 C ATOM 0 H THR A 2 -1.906 -6.916 -64.790 1.00 0.00 H new ATOM 0 HA THR A 2 -0.143 -7.630 -62.561 1.00 0.00 H new ATOM 0 HB THR A 2 -1.985 -9.266 -62.109 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.019 -8.790 -63.229 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.641 -7.633 -61.285 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.967 -7.158 -60.908 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.839 -6.364 -62.241 1.00 0.00 H new ATOM 30 N THR A 3 -0.184 -10.302 -63.215 1.00 0.00 N ATOM 31 CA THR A 3 0.356 -11.573 -63.679 1.00 0.00 C ATOM 32 C THR A 3 -0.760 -12.560 -63.996 1.00 0.00 C ATOM 33 O THR A 3 -1.941 -12.242 -63.859 1.00 0.00 O ATOM 34 CB THR A 3 1.254 -12.152 -62.589 1.00 0.00 C ATOM 35 OG1 THR A 3 0.570 -12.134 -61.350 1.00 0.00 O ATOM 36 CG2 THR A 3 2.528 -11.369 -62.401 1.00 0.00 C ATOM 0 H THR A 3 -0.507 -10.321 -62.248 1.00 0.00 H new ATOM 0 HA THR A 3 0.926 -11.402 -64.592 1.00 0.00 H new ATOM 0 HB THR A 3 1.505 -13.164 -62.907 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.148 -12.508 -60.652 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.125 -11.829 -61.613 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.095 -11.368 -63.332 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.287 -10.343 -62.122 1.00 0.00 H new