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+ -135:sc= 0.298 (180deg=0.0159) USER MOD Single : A 1 SER OG : rot 180:sc= 0.115 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0102 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.032 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 -23.522 -2.311 11.686 1.00 0.00 N ATOM 8 CA SER A 1 -23.228 -3.241 10.596 1.00 0.00 C ATOM 9 C SER A 1 -23.222 -4.685 11.090 1.00 0.00 C ATOM 10 O SER A 1 -23.263 -4.941 12.295 1.00 0.00 O ATOM 11 CB SER A 1 -21.866 -2.904 9.992 1.00 0.00 C ATOM 12 OG SER A 1 -20.973 -2.534 11.021 1.00 0.00 O ATOM 0 H1 SER A 1 -24.218 -1.608 11.365 1.00 0.00 H new ATOM 0 H2 SER A 1 -23.909 -2.836 12.496 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.648 -1.826 11.974 1.00 0.00 H new ATOM 0 HA SER A 1 -24.007 -3.140 9.840 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.475 -3.764 9.448 1.00 0.00 H new ATOM 0 HB3 SER A 1 -21.966 -2.091 9.273 1.00 0.00 H new ATOM 0 HG SER A 1 -20.099 -2.319 10.634 1.00 0.00 H new ATOM 17 N THR A 2 -23.175 -5.624 10.148 1.00 0.00 N ATOM 18 CA THR A 2 -23.165 -7.045 10.482 1.00 0.00 C ATOM 19 C THR A 2 -21.746 -7.603 10.519 1.00 0.00 C ATOM 20 O THR A 2 -20.763 -6.865 10.427 1.00 0.00 O ATOM 21 CB THR A 2 -23.981 -7.836 9.463 1.00 0.00 C ATOM 22 OG1 THR A 2 -23.608 -7.458 8.154 1.00 0.00 O ATOM 23 CG2 THR A 2 -25.476 -7.642 9.595 1.00 0.00 C ATOM 0 H THR A 2 -23.143 -5.426 9.148 1.00 0.00 H new ATOM 0 HA THR A 2 -23.607 -7.147 11.473 1.00 0.00 H new ATOM 0 HB THR A 2 -23.764 -8.886 9.660 1.00 0.00 H new ATOM 0 HG1 THR A 2 -24.133 -7.970 7.504 1.00 0.00 H new ATOM 0 HG21 THR A 2 -25.988 -8.235 8.838 1.00 0.00 H new ATOM 0 HG22 THR A 2 -25.798 -7.962 10.586 1.00 0.00 H new ATOM 0 HG23 THR A 2 -25.720 -6.589 9.457 1.00 0.00 H new ATOM 30 N THR A 3 -21.665 -8.922 10.655 1.00 0.00 N ATOM 31 CA THR A 3 -20.404 -9.635 10.709 1.00 0.00 C ATOM 32 C THR A 3 -20.120 -10.324 9.377 1.00 0.00 C ATOM 33 O THR A 3 -20.940 -10.286 8.458 1.00 0.00 O ATOM 34 CB THR A 3 -20.487 -10.665 11.832 1.00 0.00 C ATOM 35 OG1 THR A 3 -21.721 -11.355 11.746 1.00 0.00 O ATOM 36 CG2 THR A 3 -20.432 -10.036 13.202 1.00 0.00 C ATOM 0 H THR A 3 -22.483 -9.527 10.731 1.00 0.00 H new ATOM 0 HA THR A 3 -19.590 -8.936 10.901 1.00 0.00 H new ATOM 0 HB THR A 3 -19.631 -11.328 11.710 1.00 0.00 H new ATOM 0 HG1 THR A 3 -21.776 -12.018 12.465 1.00 0.00 H new ATOM 0 HG21 THR A 3 -20.495 -10.814 13.962 1.00 0.00 H new ATOM 0 HG22 THR A 3 -19.494 -9.493 13.316 1.00 0.00 H new ATOM 0 HG23 THR A 3 -21.267 -9.346 13.319 1.00 0.00 H new