Fig. 5.

K91H exhibits high flexibility of β4α4 loop. RMSF versus residue number for wild-type (WT; A) and K91H (B) ensemble simulations. Individual RMSF traces for the ten, 250 ns simulations in each ensemble (gray lines) were averaged to produce a mean RMSF value for all 129 CheY residues (colored lines). Overlaying the averaged RMSF traces from the wild-type and K91H ensembles (C) highlights regions of differing stiffness. Vertical dotted lines emphasize the increased flexibility in regions of CheY surrounding the K91 mutation (residues 88–105), including the β4α4 loop (residues 88–91).