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Dear Developers.
how is such a line in a PDB file
HETATM 3832 UNK UNX A 305 28.236 22.955 0.319 1.00 31.94 X
handled by
Refmac
EDS
Validation
What atom kind is implied?
I find (i) 12 sigma positive difference peaks under these UNXes
when fetching cords and EDS with coot, informing me of (ii) an U atom
with a water-like B-factor there (those are on fact largely waters).
Conditions (i) and (ii) are quite incompatible….
They also show up as ligands with high LLDFs in the PDBe report.
I have no beef in this model, UNK lines like those just mess up my
data mining (and then some). PDB_REDO seems to deal graciously with it
or at least handles it without crash.
Cheers, BR
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Bernhard Rupp
Innsbruck Medical University
Schöpfstrasse 41
A 6020 Innsbruck – Austria
+43 (676) 571-0536
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Crystallographiae Vindicis Militum Ordo
Vista, CA 92084
001 (925) 209-7429
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