On 31/01/2017 20:09, Dale Tronrud wrote:
On 1/31/2017 11:51 AM, Paul Emsley wrote:
On 31/01/17 17:54, Edwin Pozharski wrote:
Whatever the rationale was, there is a structure in the PDB that has
alternate conformer of a residue listed with different residue type -
A is arginine and B is glutamine. Coot fails to load the model
complaining in the command window
WARNING:: Error reading small-molecule cif "/home/epo/coot/foo.pdb"
There was an error reading /home/epo/coot/foo.pdb.
ERROR 42 READ: Duplicate sequence number and insertion code.
LINE #1571
ATOM 1666 N BGLN B 93 24.448 28.340 -33.325 0.50
9.34 N
No Spacegroup found for this PDB file
There was a coordinates read error
https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind1503&L=COOT&F=&S=&P=25056
I think this is a poor solution.
We agree, I think, that it is not a good solution.
Microheterogeneity is not a duplicate residue number.
Isn't it? My understanding is that using the same residue number for a different residue
type is *is* how microheterogeneity is specified.
Not any more so than the alternative
conformation that is also indicated with "alt loc" letters.
I don't follow this, but if you mean that to describe microheterogeneity by using an altloc
is the Wrong Way, then I agree with you.
> Both come up quite often in the PDB,
One man's quite often is another man's very rarely.
and microheterogeneity probably should be put
in models more often than it currently is.
I don't doubt that you are right.
Many modelers simply don't
realize it is a possibility.
I agree.
Your users rarely going to know about the
need to put this option into their startup file.
Indeed, if Ed has to ask the list, then I need to reconsider how I arrange this
problem/work-around. (Maybe mmdb2 (or coot?) no longer has the problem with atom selection
in models that have duplicate sequence numbers).
Paul.
