[ccp4bb] how to actively assign H to N of His

[Smith Liu]

Dear All,
 
After CCP4 or phenix refinement, I find the H position of N in specific His 
residues needs to be regularized based on the function of that His.
 
Will you please advise on how to actively assign H to one or two of the 2 N in 
the His residue in the PDB file? Or do we have a server, which can help us to 
assign H to the N of the His in the PDB based on the function of the His, or 
based on our intention which N we need to have H in the His?
 
In addition, after H regularuzed in the His in the PDB, do you think whether 
further CCP4 or phenix refinement is needed?
 
Smith

Re: [ccp4bb] how to actively assign H to N of His

[Pavel Afonine]

phenix.reduce -HIS model.pdb should do it. Use phenix.reduce -h to see
more options.

Pavel

On Fri, May 15, 2015 at 5:54 AM, Smith Liu smith_liu...@163.com wrote:

 Dear All,

 After CCP4 or phenix refinement, I find the H position of N in specific
 His residues needs to be regularized based on the function of that His.

 Will you please advise on how to actively assign H to one or two of the 2
 N in the His residue in the PDB file? Or do we have a server, which can
 help us to assign H to the N of the His in the PDB based on the function of
 the His, or based on our intention which N we need to have H in the His?

 In addition, after H regularuzed in the His in the PDB, do you think
 whether further CCP4 or phenix refinement is needed?

 Smith