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. 2018 Aug 16;8:12289. doi: 10.1038/s41598-018-30697-y

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© The Author(s) 2018

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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MD simulations of the CXCL8 arginine mutants. MD snapshots of the GAG-binding surface of (A) WT, (B) K64R, (C) K64R/K67R, and (D) K20R/K64R mutants. Intramolecular H-bonds/ion pairs between Lys/Arg and Glu residues over the course of the simulations are shown using dotted lines. S1, S2, and S3 are snapshots from three separate 5 ns trajectories extracted from each individual simulation. Each of the snapshots show distinctly different interaction pattern for the Arg and Lys residues. Substituted arginines are labelled in red.