The structural and energetic properties of six predetermined models through 10 ns MD simulation.

The interaction energy is accounting the interaction energy between the kinase and pseudokinase domain. PK_RMSF is the RMSF of Cα atom of JH2 after superimposing on kinase domain in MD simulation. BSA is the buried surface areas and H/I are contacts between the hydrophobic residues within 5 Å and charged residues within 6 Å in the interfaces. KH_RMSF is the RMSF of Cα atom in kinase αC helix (residues 885 to 907) after superimposing on kinase domain in MD simulation.