> 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
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