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= 0.0835 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0233 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0181 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 16.997 -23.744 -20.673 1.00 0.00 N ATOM 8 CA SER A 1 16.106 -23.350 -21.763 1.00 0.00 C ATOM 9 C SER A 1 16.717 -22.222 -22.592 1.00 0.00 C ATOM 10 O SER A 1 17.631 -21.529 -22.139 1.00 0.00 O ATOM 11 CB SER A 1 14.759 -22.893 -21.202 1.00 0.00 C ATOM 12 OG SER A 1 14.947 -21.838 -20.278 1.00 0.00 O ATOM 0 H1 SER A 1 17.372 -24.696 -20.858 1.00 0.00 H new ATOM 0 H2 SER A 1 17.785 -23.068 -20.607 1.00 0.00 H new ATOM 0 H3 SER A 1 16.469 -23.748 -19.777 1.00 0.00 H new ATOM 0 HA SER A 1 15.961 -24.218 -22.407 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.111 -22.563 -22.014 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.258 -23.729 -20.714 1.00 0.00 H new ATOM 0 HG SER A 1 14.078 -21.552 -19.927 1.00 0.00 H new ATOM 17 N THR A 2 16.199 -22.038 -23.805 1.00 0.00 N ATOM 18 CA THR A 2 16.682 -20.989 -24.698 1.00 0.00 C ATOM 19 C THR A 2 15.809 -19.739 -24.601 1.00 0.00 C ATOM 20 O THR A 2 14.954 -19.630 -23.719 1.00 0.00 O ATOM 21 CB THR A 2 16.703 -21.483 -26.141 1.00 0.00 C ATOM 22 OG1 THR A 2 15.501 -22.173 -26.436 1.00 0.00 O ATOM 23 CG2 THR A 2 17.854 -22.422 -26.438 1.00 0.00 C ATOM 0 H THR A 2 15.443 -22.604 -24.192 1.00 0.00 H new ATOM 0 HA THR A 2 17.696 -20.733 -24.389 1.00 0.00 H new ATOM 0 HB THR A 2 16.819 -20.592 -26.758 1.00 0.00 H new ATOM 0 HG1 THR A 2 15.522 -22.485 -27.365 1.00 0.00 H new ATOM 0 HG21 THR A 2 17.808 -22.735 -27.481 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.798 -21.910 -26.254 1.00 0.00 H new ATOM 0 HG23 THR A 2 17.785 -23.298 -25.793 1.00 0.00 H new ATOM 30 N THR A 3 16.043 -18.793 -25.511 1.00 0.00 N ATOM 31 CA THR A 3 15.303 -17.547 -25.541 1.00 0.00 C ATOM 32 C THR A 3 14.293 -17.526 -26.678 1.00 0.00 C ATOM 33 O THR A 3 14.576 -17.996 -27.782 1.00 0.00 O ATOM 34 CB THR A 3 16.292 -16.411 -25.694 1.00 0.00 C ATOM 35 OG1 THR A 3 17.262 -16.759 -26.672 1.00 0.00 O ATOM 36 CG2 THR A 3 17.022 -16.124 -24.408 1.00 0.00 C ATOM 0 H THR A 3 16.749 -18.875 -26.242 1.00 0.00 H new ATOM 0 HA THR A 3 14.742 -17.440 -24.612 1.00 0.00 H new ATOM 0 HB THR A 3 15.727 -15.526 -25.987 1.00 0.00 H new ATOM 0 HG1 THR A 3 17.902 -16.024 -26.774 1.00 0.00 H new ATOM 0 HG21 THR A 3 17.722 -15.302 -24.562 1.00 0.00 H new ATOM 0 HG22 THR A 3 16.304 -15.849 -23.636 1.00 0.00 H new ATOM 0 HG23 THR A 3 17.570 -17.013 -24.094 1.00 0.00 H new