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RMSD (left) and RMSF values (right) of the simulations of the monomeric structures (A), as well as the unprotonated (B) and protonated (C) bundle models. The data show the monomeric structure according to GT 1a (red), 1b (dark cyan), 5a from protocol P2 (magenta) and 5a from NMR (yellow). The data of the bundle structures are shown in red (1a), dark cyan (1b) and yellow (5a).
