[gmx-users] a residue move in extremely large scale in MD

[Acoot Brett]

 Dear All,

I have a protein with about 400 amino acids. I have done a production MD of it. I find in the 400 amino acids, there is 1 amino acids, during the whole MD process, this residue moves in a extremely large scope in comparison with all the other residues.
Do you think this single residue with extremely large-scale movement in the whole MD has important biological function, or has no biological function?
I am looking forward to getting a reply from you.
Cheers,

Acoot