Help someone ask a question.
* How do CNS deal with the His NE2 atoms coordinated with Zn2+?
Dear all:
we have a crystal structure with a Zn2+ tetrahedron coordinated by three
His NE2 atoms and one water.
Is the proper coordinating distance between three His NE2 atoms and Zn2+ ion is
in the range from 1.95-2.1A?
But we have not get this result by CNS refinement with parameter_infile
'protein_rep.param and ion.param'.
We think that the His NE2 atoms are non-protonated when coordinated with Zn2+,
differ from the free His residues.
But we don't know how CNS deal with the His NE2 atoms coordinated with Zn2+.
How can we get the right coordinating distance?
Any help is welcome!
Best regards,
Deqiang Yao
