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. 2009 May 20;96(10):4006–4012. doi: 10.1016/j.bpj.2009.02.041

Figure 2.

Figure 2

Behavior of the carbonyl oxygens in the selectivity filter of the Shaker potassium channel as the system is slowly relaxed to equilibrium. The results are obtained using the CHARMM22 force field without the CMAP correction. Distance of the carbonyl oxygens of Tyr, Gly, Val, and Thr residues from the filter axis are plotted as a function of time. The set of four oxygens for each residue is plotted separately for clarity. The value of the restraints used on the backbone atoms in each simulation window is indicated at the top (in kcal/mol/Å2). A sudden jump in the axial distance from the baseline of ∼2.5 Å indicates flipping of the carbonyl oxygen away from the filter axis.