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Analysis of conformational distributions reveals limited domain opening movements for glycine and ACPC complexes. (A) Histograms of the centre of mass distance between D1 and D2 for the glycine- and ACPC-bound states; data are taken for all saved MD frames. Dashed lines indicate the centre of mass for the crystal structures. (B) Average conformations for the top three clusters (blue, green, and red, respectively) from clustering analysis of the replica exchange trajectories.
