Backrub changes at β aromatics across from Gly vs. other.
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https://figshare.com/articles/dataset/_Backrub_changes_at_946_aromatics_across_from_Gly_vs_other_/268277
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Distances are after superposition into the same reference frame using 5 Cαs (aromatic i−2, i−1, i+1, i+2 and opposite i).
Distances for BRDEE for atoms at or beyond Cα i±1 are shown, as opposed to the N-cap case, because superposition into the same reference frame is subtly affected by allowing backrubs at the opposite Cα in BRDEE.
The signs of the backrub rotation angles and Δτ values are in terms of across-from-Gly→across-from-other.
For average crystal structures, average sidechains (based on average Cβ positions and χ dihedral angles) were added in KiNG. The τ value used for each Δτ is an average across the crystal structure ensemble, to be consistent with the methodology for N-caps.
For input to BRDEE, each example was used twice: first with its original deposited sidechain on the opposite strand, and then with a fully ideal sidechain of the opposite type (Gly if originally not Gly, Ala if originally Gly) added in KiNG (residue names in [brackets]). The τ value used for each Δτ is taken directly from the lowest-energy computed structure.
创建时间:
2012-08-02



