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. 2017 Aug 14;7:8075. doi: 10.1038/s41598-017-08747-8

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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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Hydration of DP and HP-trap in the Tight protomer of AcrB and AcrD. (a) Comparison of RDF profiles of water oxygen atoms around the DP (all atoms) and HP-trap (all atoms) in the Tight protomer of AcrB (red solid line) and the corresponding regions of AcrD (brown dash-dotted line). (b) Comparison of SDF for waters in the DP calculated over the configurations forming the most populated cluster of AcrB (left) and AcrD (right) illustrating the variation in the immediate environment of the hydrophobic residues. The position of the HP-trap in DP of AcrB is indicated by an arrow. See Fig. 5 for further details.