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Figure 6
An MD snapshot guides the multi-conformer modeling of Asp166. (a) Coordinates from ensemble refinement against experimental data, with 2FoFc density (blue, 1σ isosurface) and FoFc 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.

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ISSN: 2059-7983
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