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+ 148:sc= 0.0195 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0149 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0552 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 28.297 24.000 -9.928 1.00 0.00 N ATOM 8 CA SER A 1 28.713 25.171 -10.698 1.00 0.00 C ATOM 9 C SER A 1 28.921 26.379 -9.793 1.00 0.00 C ATOM 10 O SER A 1 28.194 26.568 -8.814 1.00 0.00 O ATOM 11 CB SER A 1 27.646 25.510 -11.730 1.00 0.00 C ATOM 12 OG SER A 1 26.452 25.840 -11.057 1.00 0.00 O ATOM 0 H1 SER A 1 27.670 23.407 -10.509 1.00 0.00 H new ATOM 0 H2 SER A 1 29.136 23.450 -9.652 1.00 0.00 H new ATOM 0 H3 SER A 1 27.789 24.308 -9.075 1.00 0.00 H new ATOM 0 HA SER A 1 29.656 24.933 -11.190 1.00 0.00 H new ATOM 0 HB2 SER A 1 27.973 26.345 -12.350 1.00 0.00 H new ATOM 0 HB3 SER A 1 27.482 24.663 -12.396 1.00 0.00 H new ATOM 0 HG SER A 1 25.758 26.062 -11.712 1.00 0.00 H new ATOM 17 N THR A 2 29.909 27.199 -10.133 1.00 0.00 N ATOM 18 CA THR A 2 30.206 28.402 -9.361 1.00 0.00 C ATOM 19 C THR A 2 29.536 29.629 -9.983 1.00 0.00 C ATOM 20 O THR A 2 28.665 29.505 -10.847 1.00 0.00 O ATOM 21 CB THR A 2 31.719 28.614 -9.273 1.00 0.00 C ATOM 22 OG1 THR A 2 32.307 28.430 -10.544 1.00 0.00 O ATOM 23 CG2 THR A 2 32.404 27.669 -8.308 1.00 0.00 C ATOM 0 H THR A 2 30.518 27.054 -10.938 1.00 0.00 H new ATOM 0 HA THR A 2 29.808 28.269 -8.355 1.00 0.00 H new ATOM 0 HB THR A 2 31.856 29.632 -8.908 1.00 0.00 H new ATOM 0 HG1 THR A 2 33.275 28.569 -10.480 1.00 0.00 H new ATOM 0 HG21 THR A 2 33.474 27.875 -8.295 1.00 0.00 H new ATOM 0 HG22 THR A 2 31.995 27.811 -7.308 1.00 0.00 H new ATOM 0 HG23 THR A 2 32.236 26.640 -8.626 1.00 0.00 H new ATOM 30 N THR A 3 29.951 30.810 -9.534 1.00 0.00 N ATOM 31 CA THR A 3 29.414 32.068 -10.021 1.00 0.00 C ATOM 32 C THR A 3 30.364 32.690 -11.032 1.00 0.00 C ATOM 33 O THR A 3 31.583 32.588 -10.890 1.00 0.00 O ATOM 34 CB THR A 3 29.220 33.010 -8.838 1.00 0.00 C ATOM 35 OG1 THR A 3 30.348 32.941 -7.984 1.00 0.00 O ATOM 36 CG2 THR A 3 28.015 32.660 -8.003 1.00 0.00 C ATOM 0 H THR A 3 30.672 30.917 -8.820 1.00 0.00 H new ATOM 0 HA THR A 3 28.458 31.891 -10.513 1.00 0.00 H new ATOM 0 HB THR A 3 29.083 34.006 -9.260 1.00 0.00 H new ATOM 0 HG1 THR A 3 30.222 33.549 -7.225 1.00 0.00 H new ATOM 0 HG21 THR A 3 27.928 33.365 -7.176 1.00 0.00 H new ATOM 0 HG22 THR A 3 27.118 32.712 -8.620 1.00 0.00 H new ATOM 0 HG23 THR A 3 28.127 31.650 -7.609 1.00 0.00 H new