Figure 8.

Heat map of Ag85C-MA-His²⁶⁰_cat conformations sampled during the REMD simulation. The starting catalytic position was not frequently sampled when the α9-helix remained kinked toward the active site in the catalytic position; instead His²⁶⁰ randomly sampled phase space, similar to what was observed in the initial MD simulation (state 1). In state 2, the α9-helix relaxes, similar to what is observed in the sequestered form. Although His²⁶⁰ is positioned toward Ser¹⁴⁸, a stable hydrogen bond to Ser¹⁴⁸ is never observed.