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Conformational changes in MD simulation of WAIYAALTT- to HLA-DRA/DRB1*15:02. (a) Nine-mer core of a self-epitope from chain α3 type IV collagen (ISLWKGFSF), bound to HLA-DRA/DRB1*15:01 (PDB ID: 5V4M); (b) epitope WAIYAALTT docked to HLA-DRA/DRB1*15:02 (modeled from 5V4M); (c) epitope WAIYAALTT with HLA-DRA/DRB1*15:02 after 20 ns MD simulation. HLA chains α colored green and β blue.
