Fig. 4

Illustration of the RMSD graph for Cα atoms (Å) relative to their initial conformation vs simulation time (ns) for all four states during 400 ns MD simulation. The RMSD demonstrate a notable shift after 100-150 ns, i.e., both M2-state and M3-state gradually increase, which indicate the unstability. At the same time, in the case of M1-state, the RMSd curve show smaller increase