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= 0.0996 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0285 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0139 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -26.840 66.278 -67.789 1.00 0.00 N ATOM 8 CA SER A 1 -27.861 65.752 -66.886 1.00 0.00 C ATOM 9 C SER A 1 -27.381 65.801 -65.439 1.00 0.00 C ATOM 10 O SER A 1 -26.179 65.902 -65.179 1.00 0.00 O ATOM 11 CB SER A 1 -28.194 64.308 -67.259 1.00 0.00 C ATOM 12 OG SER A 1 -27.006 63.541 -67.323 1.00 0.00 O ATOM 0 H1 SER A 1 -27.163 67.182 -68.189 1.00 0.00 H new ATOM 0 H2 SER A 1 -25.955 66.428 -67.263 1.00 0.00 H new ATOM 0 H3 SER A 1 -26.674 65.599 -68.559 1.00 0.00 H new ATOM 0 HA SER A 1 -28.753 66.371 -66.983 1.00 0.00 H new ATOM 0 HB2 SER A 1 -28.874 63.880 -66.522 1.00 0.00 H new ATOM 0 HB3 SER A 1 -28.707 64.281 -68.220 1.00 0.00 H new ATOM 0 HG SER A 1 -27.226 62.616 -67.561 1.00 0.00 H new ATOM 17 N THR A 2 -28.321 65.721 -64.499 1.00 0.00 N ATOM 18 CA THR A 2 -27.984 65.747 -63.079 1.00 0.00 C ATOM 19 C THR A 2 -27.868 64.322 -62.523 1.00 0.00 C ATOM 20 O THR A 2 -27.793 63.359 -63.287 1.00 0.00 O ATOM 21 CB THR A 2 -29.046 66.531 -62.319 1.00 0.00 C ATOM 22 OG1 THR A 2 -30.327 66.180 -62.793 1.00 0.00 O ATOM 23 CG2 THR A 2 -28.908 68.032 -62.460 1.00 0.00 C ATOM 0 H THR A 2 -29.319 65.638 -64.695 1.00 0.00 H new ATOM 0 HA THR A 2 -27.018 66.236 -62.953 1.00 0.00 H new ATOM 0 HB THR A 2 -28.910 66.273 -61.269 1.00 0.00 H new ATOM 0 HG1 THR A 2 -31.008 66.685 -62.301 1.00 0.00 H new ATOM 0 HG21 THR A 2 -29.698 68.525 -61.893 1.00 0.00 H new ATOM 0 HG22 THR A 2 -27.937 68.346 -62.078 1.00 0.00 H new ATOM 0 HG23 THR A 2 -28.990 68.308 -63.511 1.00 0.00 H new ATOM 30 N THR A 3 -27.843 64.190 -61.193 1.00 0.00 N ATOM 31 CA THR A 3 -27.724 62.886 -60.554 1.00 0.00 C ATOM 32 C THR A 3 -29.079 62.392 -60.082 1.00 0.00 C ATOM 33 O THR A 3 -29.907 63.175 -59.625 1.00 0.00 O ATOM 34 CB THR A 3 -26.763 62.986 -59.373 1.00 0.00 C ATOM 35 OG1 THR A 3 -27.061 64.132 -58.595 1.00 0.00 O ATOM 36 CG2 THR A 3 -25.326 63.115 -59.809 1.00 0.00 C ATOM 0 H THR A 3 -27.904 64.973 -60.542 1.00 0.00 H new ATOM 0 HA THR A 3 -27.336 62.172 -61.281 1.00 0.00 H new ATOM 0 HB THR A 3 -26.889 62.066 -58.802 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.439 64.185 -57.839 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.684 63.183 -58.931 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.045 62.242 -60.398 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.209 64.014 -60.414 1.00 0.00 H new