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. 2017 Jul 28;7:6194. doi: 10.1038/s41598-017-06446-y

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Accessible rotameric states of E127 in ScaDMT. Cluster centroid conformations of the E127 side-chain observed in the “canonical” simulations (A) and when E127 is protonated (B). Accessibility of the extracellular and intracellular vestibule, cluster numbers, the χ ₁ and χ ₂ angles of the side-chain, and side-chain pK _a values in each conformation are indicated. The five simulation trajectories are shown color-coded for each protonation state (C, D), mapped into the space of the χ ₁-χ ₂ dihedral angles.