Opened 10 years ago

Closed 10 years ago

Last modified 10 years ago

#133 closed defect (fixed)

CONECT record from alternate atom to itself

Reported by: Tom Goddard Owned by: Eric Pettersen
Priority: major Milestone:
Component: Core Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: chimera

Description

Reading the attached PDB file that was written by Chimera 1.10.2 generates many CONECT record errors and then only reads 4 atoms instead of the 84 present in the structure. Chimera 1 reads this same file with no errors.

Summary of problems reading PDB file:

Warnings:
CONECT record from alternate atom to itself: 1
CONECT record from alternate atom to itself: 2
CONECT record from alternate atom to itself: 2
CONECT record from alternate atom to itself: 3
CONECT record from alternate atom to itself: 3
47 messages similar to the above omitted

Attachments (2)

carpaine.pdb (8.3 KB ) - added by Tom Goddard 10 years ago.
carpaine.mol2 (8.5 KB ) - added by Tom Goddard 10 years ago.

Download all attachments as: .zip

Change History (7)

by Tom Goddard, 10 years ago

Attachment: carpaine.pdb added

by Tom Goddard, 10 years ago

Attachment: carpaine.mol2 added

comment:1 by Tom Goddard, 10 years ago

The PDB file was written by opening the attached mol2 file in Chimera 1 and using File / Save PDB....

comment:2 by Tom Goddard, 10 years ago

After removing all the CONECT records from the PDB it still only opens 4 atoms. Looking at the file all the atoms have names H, C, N or O with many atoms having the same name in the same residue. Apparently Chimera 2 is only getting one atom for each name.

comment:3 by Eric Pettersen, 10 years ago

Status: newaccepted

comment:4 by Eric Pettersen, 10 years ago

Resolution: fixed
Status: acceptedclosed

The PDBio code was using the wrong check for whether the alt loc was specified (was using null, should have been using space)

comment:5 by Eric Pettersen, 10 years ago

Component: Molecular DataCore
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