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?
Correct. The log file has everything because it is the log file and so it is meant to have everything. The PDB file header is formatted so it can be used for PDB deposition, and so it contains some fraction of the information that is present in log file. I guess this is an inevitable redundancy.
As I wrote in my previous email: I agree, a user-defined selections for the ADP groups (3rd option) should be listed in PDB file header along with TLS and NCS selections. I will add it to my to-do list.
Pavel.
