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+ -102:sc= 0.0336 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0305 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0229 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 29.419 22.714 1.330 1.00 0.00 N ATOM 8 CA SER A 1 30.217 22.515 2.535 1.00 0.00 C ATOM 9 C SER A 1 30.443 23.829 3.274 1.00 0.00 C ATOM 10 O SER A 1 30.512 24.898 2.663 1.00 0.00 O ATOM 11 CB SER A 1 31.569 21.906 2.177 1.00 0.00 C ATOM 12 OG SER A 1 32.453 22.928 1.767 1.00 0.00 O ATOM 0 H1 SER A 1 28.439 22.415 1.509 1.00 0.00 H new ATOM 0 H2 SER A 1 29.431 23.720 1.068 1.00 0.00 H new ATOM 0 H3 SER A 1 29.817 22.149 0.553 1.00 0.00 H new ATOM 0 HA SER A 1 29.665 21.837 3.186 1.00 0.00 H new ATOM 0 HB2 SER A 1 31.981 21.378 3.037 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.450 21.172 1.380 1.00 0.00 H new ATOM 0 HG SER A 1 33.322 22.537 1.539 1.00 0.00 H new ATOM 17 N THR A 2 30.565 23.731 4.591 1.00 0.00 N ATOM 18 CA THR A 2 30.798 24.900 5.434 1.00 0.00 C ATOM 19 C THR A 2 32.295 25.052 5.755 1.00 0.00 C ATOM 20 O THR A 2 33.143 24.557 5.010 1.00 0.00 O ATOM 21 CB THR A 2 29.952 24.792 6.707 1.00 0.00 C ATOM 22 OG1 THR A 2 30.007 23.478 7.217 1.00 0.00 O ATOM 23 CG2 THR A 2 28.495 25.133 6.480 1.00 0.00 C ATOM 0 H THR A 2 30.506 22.850 5.102 1.00 0.00 H new ATOM 0 HA THR A 2 30.494 25.798 4.897 1.00 0.00 H new ATOM 0 HB THR A 2 30.373 25.512 7.409 1.00 0.00 H new ATOM 0 HG1 THR A 2 29.465 23.420 8.031 1.00 0.00 H new ATOM 0 HG21 THR A 2 27.949 25.038 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 2 28.414 26.157 6.115 1.00 0.00 H new ATOM 0 HG23 THR A 2 28.072 24.450 5.743 1.00 0.00 H new ATOM 30 N THR A 3 32.616 25.742 6.853 1.00 0.00 N ATOM 31 CA THR A 3 33.995 25.965 7.261 1.00 0.00 C ATOM 32 C THR A 3 34.394 24.990 8.358 1.00 0.00 C ATOM 33 O THR A 3 33.587 24.660 9.229 1.00 0.00 O ATOM 34 CB THR A 3 34.148 27.399 7.768 1.00 0.00 C ATOM 35 OG1 THR A 3 33.010 27.767 8.534 1.00 0.00 O ATOM 36 CG2 THR A 3 34.291 28.412 6.654 1.00 0.00 C ATOM 0 H THR A 3 31.926 26.158 7.478 1.00 0.00 H new ATOM 0 HA THR A 3 34.646 25.805 6.402 1.00 0.00 H new ATOM 0 HB THR A 3 35.060 27.409 8.366 1.00 0.00 H new ATOM 0 HG1 THR A 3 33.116 28.686 8.857 1.00 0.00 H new ATOM 0 HG21 THR A 3 34.396 29.410 7.081 1.00 0.00 H new ATOM 0 HG22 THR A 3 35.174 28.177 6.060 1.00 0.00 H new ATOM 0 HG23 THR A 3 33.407 28.380 6.018 1.00 0.00 H new