[COOT] coot crash on duplicate residue

[Marko Hyvonen]

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. cheers, Marko -- Marko Hyvonen Department of Biochemistry, University of Cambridge mh...@cam.ac.uk +44 (0)1223 766 044 @HyvonenGroup http://hyvonen.bioc.cam.ac.uk