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Distribution of RMSDs and ion-pair distance: (A) Data from 47 MD trajectories in ATI pathway; (B) data from 20 MD trajectories in AI pathway. The DFG-in active conformation (2ITW) is used as the reference structure. A snapshot structure is first superposed onto the reference structure using backbone atoms. Then RMSD values of backbone, A-loop, and DFG are calculated. The density is computed by the histogram analysis implemented in R v3.0 with a bin width of 0.1 Å.
