I get an error when trying to load a file that contains ANISOU records.
...
ERROR 14 READ: Unmatch in different records for the same atom.
LINE #2
ANISOU 1 N ASN A 60 8621 383 2100 134 -2339
351
...
I suspect that it fails because the Uij's from the ANISOU record do not
match the B-factor listed on the ATOM line, e.g.
ATOM 1 N ASN A 60 23.118 41.711 36.893 1.00
93.11
ANISOU 1 N ASN A 60 8621 383 2100 134 -2339
351
The question is, why should it fail in this situation? The only way I
see the ANISOU records are used is to show the thermal ellipsoids, and
the mismatches may occur in some other benign situations (e.g. someone
resetting the B-values manually).
Or is it a bug?
In a particular application I am dealing with the mismatch is deliberate
and the ANISOU records are used exclusively for visualization purposes.
This worked in the past.
Ed.
--
Coot verendus est
