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+ -114:sc= 0.103 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0445 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 4.144 48.784 -8.186 1.00 0.00 N ATOM 8 CA SER A 1 4.726 47.494 -8.553 1.00 0.00 C ATOM 9 C SER A 1 4.337 46.409 -7.547 1.00 0.00 C ATOM 10 O SER A 1 3.474 46.622 -6.692 1.00 0.00 O ATOM 11 CB SER A 1 6.251 47.608 -8.641 1.00 0.00 C ATOM 12 OG SER A 1 6.794 47.942 -7.381 1.00 0.00 O ATOM 0 H1 SER A 1 3.448 49.068 -8.905 1.00 0.00 H new ATOM 0 H2 SER A 1 3.674 48.702 -7.262 1.00 0.00 H new ATOM 0 H3 SER A 1 4.896 49.501 -8.130 1.00 0.00 H new ATOM 0 HA SER A 1 4.332 47.210 -9.529 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.673 46.665 -8.987 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.523 48.367 -9.374 1.00 0.00 H new ATOM 0 HG SER A 1 7.769 48.010 -7.453 1.00 0.00 H new ATOM 17 N THR A 2 4.973 45.244 -7.661 1.00 0.00 N ATOM 18 CA THR A 2 4.693 44.122 -6.771 1.00 0.00 C ATOM 19 C THR A 2 5.685 44.077 -5.601 1.00 0.00 C ATOM 20 O THR A 2 6.381 45.056 -5.326 1.00 0.00 O ATOM 21 CB THR A 2 4.743 42.815 -7.569 1.00 0.00 C ATOM 22 OG1 THR A 2 5.885 42.799 -8.402 1.00 0.00 O ATOM 23 CG2 THR A 2 3.532 42.606 -8.454 1.00 0.00 C ATOM 0 H THR A 2 5.687 45.054 -8.364 1.00 0.00 H new ATOM 0 HA THR A 2 3.696 44.252 -6.349 1.00 0.00 H new ATOM 0 HB THR A 2 4.771 42.016 -6.828 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.910 41.959 -8.907 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.632 41.662 -8.990 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.632 42.580 -7.839 1.00 0.00 H new ATOM 0 HG23 THR A 2 3.459 43.425 -9.170 1.00 0.00 H new ATOM 30 N THR A 3 5.729 42.936 -4.914 1.00 0.00 N ATOM 31 CA THR A 3 6.606 42.731 -3.772 1.00 0.00 C ATOM 32 C THR A 3 7.827 41.923 -4.180 1.00 0.00 C ATOM 33 O THR A 3 7.746 41.081 -5.074 1.00 0.00 O ATOM 34 CB THR A 3 5.830 41.986 -2.691 1.00 0.00 C ATOM 35 OG1 THR A 3 5.081 40.941 -3.287 1.00 0.00 O ATOM 36 CG2 THR A 3 4.851 42.868 -1.960 1.00 0.00 C ATOM 0 H THR A 3 5.152 42.126 -5.139 1.00 0.00 H new ATOM 0 HA THR A 3 6.944 43.696 -3.394 1.00 0.00 H new ATOM 0 HB THR A 3 6.568 41.615 -1.980 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.583 40.459 -2.594 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.329 42.283 -1.203 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.387 43.686 -1.480 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.128 43.274 -2.668 1.00 0.00 H new