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. 2012 Aug 2;8(8):e1002629. doi: 10.1371/journal.pcbi.1002629

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This is an open-access article distributed under the terms of the Creative Commons Public Domain declaration, which stipulates that, once placed in the public domain, this work may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose.

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Crystal structure ensembles for Asn/Asp (light green) vs. Ser/Thr (light blue) at the N-cap position are related by a backrub. Lowest-energy BRDEE conformations for the N-terminus of an ideal α-helix (see Methods) with Asn (dark green) vs. Ser (dark blue) have a closely similar relationship. C_α and C_β displacements between Asn/Asp and Ser/Thr for both average crystal structures (lighter, in parentheses) and low-energy BRDEE conformations (darker) evoke a hinge-like backrub operation. Ensemble i+3 sidechain-mainchain N-cap H-bonds are illustrated with “pillows” of green all-atom contact dots [44].