Just a comment.
I was just reminded that atom numbers are different in PDB and CIF files.
For example,
load =1d66.pdb
ATOM 387 C4 DG D 19 32.213 11.729 27.819 1.00
25.75 C
TER 388 DG D
19
ATOM 389 O5' DC E 20 20.466 11.694 21.639 1.00
40.14 O
load =1d66.cif
ATOM 387 C C4 . DG A 1 19 ? 32.213 11.729 27.819 1.00 25.75
ATOM 388 O "O5'" . DC B 2 1 ? 20.466 11.694 21.639 1.00 40.14
I recommend starting to be explicit in your scripts as to which form you
want, PDB or CIF:
load =1d66.pdb
load =1d66.cif
Note that from EBI (PDBe), CIF is the default option. PDB format is not an
option there.
load *1d66
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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