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. 2019 Feb 7;9:1600. doi: 10.1038/s41598-018-35835-0

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© The Author(s) 2019

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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Whole protein backbone RMSD distribution plots. Comparison of the histogram distribution plots for each ligand bound complex with the ligand-free state demonstrates variable conformational flexibility. The shift in the conformational distribution over the 200 ns MD trajectory can be visually assessed by comparing the mean (μ) of each complex (dashed line) with the ligand-free complex (dotted line). σ corresponds to the standard deviation.