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Figure 4
An MD snapshot guides remodeling of Lys217. (a) Coordinates, 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green, negative in red, 3σ isosurface) from the ensemble-refinement model E: the Lys217 amino group is diverse and includes extensions into off-backbone density and positive difference density where the phosphate was placed in the Rf structure (Fig. 3[link]). (b) Final-frame MD snapshot: the side-chain conformations are more tightly clustered, extending straight from the backbone.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 79| Part 1| January 2023| Pages 50-65
https://doi.org/10.1107/S2059798322011871
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