Figure 6.

An MD snapshot guides the multi-conformer modeling of Asp166. (a) Coordinates from ensemble refinement against experimental data, with 2F _o − F _c density (blue, 1σ isosurface) and F _o − F _c density (positive in green, negative in red, 3σ isosurface) from ensemble refinement. (b) Coordinates from the reverse-propagated final frame of the 200 kJ mol⁻¹ nm⁻² crystalline MD simulation. The MD ensemble exhibits significantly more structural heterogeneity than the ensemble from refinement, with about half of the side chains in the A conformation and half in the B conformation.