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. 2019 Dec 27;9:19840. doi: 10.1038/s41598-019-56154-y

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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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Structure of PG16 used in the simulations (PDB ID: 4DQO). CDR-H3 is colored red and orange (the specificity loop), the other V_H domain (non-CDR-H3 V_H domain) is purple, and the V_L domain is pink. Tyr^H100Q is shown as a stick model. To highlight the relationship between the position of Tyr^H100Q and the antigen, the antigen molecule is represented as a gray cartoon model, but it was not included in the simulations.