On 22/01/2018 07:40, Marko Hyvonen wrote:
Dear Cooters,
I seem not to be able to read in coordinates which has two different residues (=heterogeneity) in a
particular position. The residues have the same residue number, but differ in residue name. They are
market as alternatives A and B for residue 57:
HETATM 438 N ADDZ A 57 35.465 28.183 68.721 0.60 5.65 N
HETATM 439 CA ADDZ A 57 34.550 27.803 69.791 0.60 8.93 C
HETATM 440 C ADDZ A 57 34.238 29.038 70.679 0.60 5.75 C
HETATM 441 O ADDZ A 57 33.078 29.163 71.014 0.60 7.67 O
HETATM 442 OG1ADDZ A 57 34.451 26.410 71.750 0.60 16.98 O
HETATM 443 OG2ADDZ A 57 35.467 25.488 69.955 0.60 23.86 O
HETATM 444 CB ADDZ A 57 35.185 26.706 70.642 0.60 13.34 C
ATOM 445 N BCYS A 57 35.391 28.095 68.681 0.40 16.84 N
ATOM 446 CA BCYS A 57 34.828 27.685 70.003 0.40 18.94 C
ATOM 447 C BCYS A 57 34.256 28.891 70.767 0.40 14.92 C
ATOM 448 O BCYS A 57 33.040 29.057 70.934 0.40 15.22 O
ATOM 449 CB BCYS A 57 35.949 26.998 70.829 0.40 16.47 C
ATOM 450 SG BCYS A 57 36.735 25.609 70.015 0.40 32.20 S
Reading the coords in, I get the following error:
INFO:: Reading coordinate file: C:\Users\marko\Documents\projects\2vqr.pdb
WARNING:: Error reading small-molecule cif
"C:\Users\marko\Documents\projects\2vqr.pdb"
There was an error reading C:\Users\marko\Documents\projects\2vqr.pdb.
ERROR 42 READ: Duplicate sequence number and insertion code.
LINE #1119
ATOM 445 N BCYS A 57 35.391 28.095 68.681 0.40 16.84
N
This is a file from PDB (2vqr) and should be correct in format. And it has worked ok in coot before
(unless my memory fails me), and now gives errors both in the latest WinCoot and in Linux Coot 0.8.9-pre.
Add this to your ~/.coot-preferences/startup.py
allow_duplicate_sequence_numbers()
I will add this to the FAQ.
Paul.
