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. 2019 Dec 17;9:19307. doi: 10.1038/s41598-019-55806-3

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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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The distance between Cα of Cys17 and Cα of Arg24, in an enhanced sampling molecular dynamics trajectory in which each iteration represents 0.2 ns. The blue line is for a negative Cys17-Cys32 χ₃, as in the crystal structure, while the orange line is for a positive χ₃. The downward excursions of the distance (eg at 22.6 ns for the negative angle) are due to changes in the position of the disulfide, rather than a change in the chirality of the angle.