FIGURE 8.

Local energy changes during the mutations. The interaction energies of the atoms within spheres of 9.0-Å radius centered at the side chains 126 (A) or 265 (B) were summed. Van der Waals (upper traces) and couloumbic (lower traces) interactions are shown. Traces in gray correspond to wild-type ESBL; black and dotted lines refer to S-126→C and S-265→C mutations, respectively. Although only the runs starting at 10 ns are shown, identical trends were observed for the mutations started at 2 ns.