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> Obviously, in there is no need to list (in PDB header or in .log file) 
> groups for the first and second options, since it is obvious.
> In the third option a user provides atom selections for the groups, so 
> they are listed in a parameter file and therefore listing them in .log 
> or in PDB files will be redundant (although may not be a bad idea to 
> keep track).

It would be redundant to list the group definitions for the third option 
in the PDB header; but isn't it equally redundant to list the R/Rfree 
and geometry statistics in the headers since they're in the log files as 
well?

> Why don't you ask the authors of that published structure?

I will, but figured I'd get a quicker response here.

Thanks,

Pete