Figure 3.

Per-pTsr residue interaction free energies for interactions with free energy values less than −1 kcal/mol. The first set of bars (solid red and blue) per pTsr residue corresponds to interaction free energies between the Tsr residue and (R)-DHMA. The second set of bars (striped orange and green) per pTsr residue corresponds to interaction free energies between the pTsr residue and (S)-DHMA. For each pTsr residue, the interaction free energy is decomposed into polar (gray red and orange) and nonpolar (blue and green bars) components. Error bars correspond to the standard deviation of the per-pTsr residue interaction free energy averaged over the number of simulation snapshots and the five replicate MD simulations. To see this figure in color, go online.