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+ -101:sc= 0.0711 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0489 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 34.154 -17.756 7.840 1.00 0.00 N ATOM 8 CA SER A 1 33.637 -16.477 7.355 1.00 0.00 C ATOM 9 C SER A 1 32.791 -15.785 8.420 1.00 0.00 C ATOM 10 O SER A 1 32.276 -16.432 9.335 1.00 0.00 O ATOM 11 CB SER A 1 32.783 -16.695 6.103 1.00 0.00 C ATOM 12 OG SER A 1 31.525 -17.247 6.456 1.00 0.00 O ATOM 0 H1 SER A 1 35.147 -17.643 8.126 1.00 0.00 H new ATOM 0 H2 SER A 1 33.592 -18.070 8.657 1.00 0.00 H new ATOM 0 H3 SER A 1 34.091 -18.466 7.082 1.00 0.00 H new ATOM 0 HA SER A 1 34.491 -15.843 7.117 1.00 0.00 H new ATOM 0 HB2 SER A 1 32.639 -15.748 5.583 1.00 0.00 H new ATOM 0 HB3 SER A 1 33.300 -17.362 5.413 1.00 0.00 H new ATOM 0 HG SER A 1 30.988 -17.380 5.647 1.00 0.00 H new ATOM 17 N THR A 2 32.635 -14.468 8.285 1.00 0.00 N ATOM 18 CA THR A 2 31.828 -13.698 9.224 1.00 0.00 C ATOM 19 C THR A 2 30.401 -13.537 8.683 1.00 0.00 C ATOM 20 O THR A 2 29.961 -14.324 7.841 1.00 0.00 O ATOM 21 CB THR A 2 32.484 -12.335 9.492 1.00 0.00 C ATOM 22 OG1 THR A 2 32.900 -11.736 8.284 1.00 0.00 O ATOM 23 CG2 THR A 2 33.688 -12.422 10.399 1.00 0.00 C ATOM 0 H THR A 2 33.056 -13.917 7.537 1.00 0.00 H new ATOM 0 HA THR A 2 31.770 -14.233 10.172 1.00 0.00 H new ATOM 0 HB THR A 2 31.719 -11.736 9.986 1.00 0.00 H new ATOM 0 HG1 THR A 2 33.314 -10.868 8.475 1.00 0.00 H new ATOM 0 HG21 THR A 2 34.104 -11.426 10.548 1.00 0.00 H new ATOM 0 HG22 THR A 2 33.389 -12.838 11.361 1.00 0.00 H new ATOM 0 HG23 THR A 2 34.441 -13.065 9.944 1.00 0.00 H new ATOM 30 N THR A 3 29.680 -12.530 9.171 1.00 0.00 N ATOM 31 CA THR A 3 28.310 -12.271 8.751 1.00 0.00 C ATOM 32 C THR A 3 28.274 -11.146 7.732 1.00 0.00 C ATOM 33 O THR A 3 29.135 -10.265 7.744 1.00 0.00 O ATOM 34 CB THR A 3 27.486 -11.879 9.972 1.00 0.00 C ATOM 35 OG1 THR A 3 28.250 -11.016 10.789 1.00 0.00 O ATOM 36 CG2 THR A 3 27.083 -13.056 10.825 1.00 0.00 C ATOM 0 H THR A 3 30.031 -11.873 9.868 1.00 0.00 H new ATOM 0 HA THR A 3 27.897 -13.170 8.293 1.00 0.00 H new ATOM 0 HB THR A 3 26.581 -11.405 9.591 1.00 0.00 H new ATOM 0 HG1 THR A 3 27.724 -10.759 11.575 1.00 0.00 H new ATOM 0 HG21 THR A 3 26.499 -12.706 11.676 1.00 0.00 H new ATOM 0 HG22 THR A 3 26.482 -13.746 10.232 1.00 0.00 H new ATOM 0 HG23 THR A 3 27.976 -13.568 11.183 1.00 0.00 H new