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, S1 ( ? ) S2 ( ? ) S3 ( ? ) S4 ( ? )
, and S4, and solvent accessible surface area (SASA) inÅ 2 of CaM N-terminal and C-terminal hydrophobic patches, as defined by Yang et al. (56). Values are given for the crystallographic structures 1K93 of EF-(2Ca-CaM) and 1XFX of EF-(4Ca-CaM) and for the MD trajectories of 1k93-4Ca and 1xfx-4Ca, Table I: Average inter-helical angles ( ? ) of CaM S1, S2
, Number of oxygens in the calcium coordination spheres of S1, S2, S3 and S4, with 2 oxygens displayed in white, 3 oxygens in yellow, 4 oxygens in orange, 5 oxygens in red and 6 oxygens in purple; (c-d,f-g) Coordination distances in calcium binding sites (c) S1 of 1k93-4Ca, (d) S2 of 1k93-4Ca, (f) S1 of 1xfx-4Ca, (g) S2 of 1xfx-4Ca, CaM atomic fluctuations per residue over the 12 last nanoseconds of 1k93-2Ca (16) (black dashed line and crosses), 1k93-4Ca (black solid line and circles) and 1xfx-4Ca (gray solid line and circles) MD trajectories, and schematics secondary structure. (b-g) Calcium coordination in (b-d) 1k93-4Ca and (e-g) 1xfx-4Ca trajectories respectively: (b,e), pp.1-5