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+ -117:sc= 0.081 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 41:sc= 0.0418 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0257 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 59.355 19.458 -10.558 1.00 0.00 N ATOM 8 CA SER A 1 58.833 20.646 -9.884 1.00 0.00 C ATOM 9 C SER A 1 57.662 20.305 -8.966 1.00 0.00 C ATOM 10 O SER A 1 57.139 19.189 -8.985 1.00 0.00 O ATOM 11 CB SER A 1 58.376 21.680 -10.913 1.00 0.00 C ATOM 12 OG SER A 1 57.173 21.260 -11.530 1.00 0.00 O ATOM 0 H1 SER A 1 60.339 19.296 -10.264 1.00 0.00 H new ATOM 0 H2 SER A 1 58.777 18.632 -10.303 1.00 0.00 H new ATOM 0 H3 SER A 1 59.321 19.600 -11.588 1.00 0.00 H new ATOM 0 HA SER A 1 59.641 21.055 -9.277 1.00 0.00 H new ATOM 0 HB2 SER A 1 58.226 22.645 -10.428 1.00 0.00 H new ATOM 0 HB3 SER A 1 59.150 21.819 -11.667 1.00 0.00 H new ATOM 0 HG SER A 1 56.890 21.931 -12.185 1.00 0.00 H new ATOM 17 N THR A 2 57.254 21.290 -8.171 1.00 0.00 N ATOM 18 CA THR A 2 56.139 21.138 -7.243 1.00 0.00 C ATOM 19 C THR A 2 54.847 21.687 -7.875 1.00 0.00 C ATOM 20 O THR A 2 54.713 21.692 -9.100 1.00 0.00 O ATOM 21 CB THR A 2 56.488 21.856 -5.935 1.00 0.00 C ATOM 22 OG1 THR A 2 57.177 23.051 -6.223 1.00 0.00 O ATOM 23 CG2 THR A 2 57.373 21.036 -5.023 1.00 0.00 C ATOM 0 H THR A 2 57.686 22.214 -8.152 1.00 0.00 H new ATOM 0 HA THR A 2 55.966 20.084 -7.024 1.00 0.00 H new ATOM 0 HB THR A 2 55.541 22.038 -5.426 1.00 0.00 H new ATOM 0 HG1 THR A 2 56.763 23.489 -6.996 1.00 0.00 H new ATOM 0 HG21 THR A 2 57.583 21.601 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 2 56.866 20.107 -4.763 1.00 0.00 H new ATOM 0 HG23 THR A 2 58.309 20.808 -5.533 1.00 0.00 H new ATOM 30 N THR A 3 53.898 22.137 -7.050 1.00 0.00 N ATOM 31 CA THR A 3 52.638 22.671 -7.541 1.00 0.00 C ATOM 32 C THR A 3 52.655 24.191 -7.537 1.00 0.00 C ATOM 33 O THR A 3 53.156 24.814 -6.598 1.00 0.00 O ATOM 34 CB THR A 3 51.496 22.170 -6.666 1.00 0.00 C ATOM 35 OG1 THR A 3 51.891 22.190 -5.302 1.00 0.00 O ATOM 36 CG2 THR A 3 51.069 20.757 -6.991 1.00 0.00 C ATOM 0 H THR A 3 53.985 22.139 -6.034 1.00 0.00 H new ATOM 0 HA THR A 3 52.494 22.330 -8.566 1.00 0.00 H new ATOM 0 HB THR A 3 50.656 22.837 -6.859 1.00 0.00 H new ATOM 0 HG1 THR A 3 51.153 21.869 -4.743 1.00 0.00 H new ATOM 0 HG21 THR A 3 50.253 20.463 -6.331 1.00 0.00 H new ATOM 0 HG22 THR A 3 50.734 20.707 -8.027 1.00 0.00 H new ATOM 0 HG23 THR A 3 51.912 20.080 -6.849 1.00 0.00 H new