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. 2020 Feb 28;10:3731. doi: 10.1038/s41598-020-60617-y

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© The Author(s) 2020

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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Movement of Phe243 aromatic ring during MD simulation. (a) Monitoring of the Phe243 dihedral angle N-Cα-Cβ-Cγ during the 100 ns MD simulation. A cartoon of the two “in” and “out” Asc-1 states describes the positions of Phe243. The “out” state corresponds to the outward-open (OO) Asc-1 state described in Fig. 1b while the “in” state corresponds to the “transition” state. (b) Superimposition of the three Asc-1 OO, OOO, “transition” states. Zoom on the different orientions of Phe243. TM1 and TM6 are colored in yellow and raspberry pink, respectively. TM6 including Phe243 is colored in darker pink in the “transition” state.