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. 2019 Dec 27;9:20219. doi: 10.1038/s41598-019-56078-7

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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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(A) Superposition of C^α traces representing the average coordinates of the MD models of SH3·Sos1-X′ and SH3:Sos1-X′ (red and green color, respectively). The perspective in the right portion of the plot offers a clear view of conformational changes in the n-Src loop. For positions of individual residues, consult Fig. S7. (B) Root mean square fluctuation (rmsf) characterizing the mobility of C^α atoms in the MD models of SH3·Sos1-X′ and SH3:Sos1-X′. Prior to calculating rmsf all MD snapshots were superimposed with respect to C^α atoms from the secondary-structure regions of the SH3 domain.