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  1. Jalview
  2. JAL-1757

Jmol alignment incorrect if PDB file has alternate CA positions

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    Details

    • Type: Bug
    • Status: Closed
    • Priority: Minor
    • Resolution: Fixed
    • Affects Version/s: 2.8.2
    • Fix Version/s: 2.9
    • Component/s: jvdesktop, Structures
    • Labels:
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      Description

      Spun off JAL-1622.
      Some PDB files have alternate positions for the CA in some residues, e.g. 1BB9 residues 30, 38, 81.
      ATOM 143 CA AHIS A 30 23.595 0.410 2.617 0.75 26.68 C
      ATOM 144 CA BHIS A 30 23.606 0.385 2.631 0.25 32.57 C
      (.75 and .25 are the respective occupancy rates for the two positions)

      This results in an incorrect structure alignment in Jmol (e.g. align 1PHT to 1BB9):
      - the atomspec for the residue matches both CA atoms
      - as a result the resolved list of atoms to match in the structure is longer than intended
      - Jmol just aligns the two lists of atoms in order, resulting in a shift of the alignment after the 'dual CA'
      e.g.
       atom 1 [ASP]31:A.CA/2.1 #162 atom 2 [TYR]14:A.CA/1.1 #117 ASP is misaligned to TYR
       atom 1 [HIS]30:A.CA%B/2.1 #144 atom 2 [ASP]13:A.CA/1.1 #108 second CA 'aligns' to ASP
       atom 1 [HIS]30:A.CA%A/2.1 #143 atom 2 [TYR]12:A.CA/1.1 #94 correct alignment
       atom 1 [GLN]29:A.CA/2.1 #133 atom 2 [LEU]11:A.CA/1.1 #85 correct alignment

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              Assignee:
              gmungoc Mungo Carstairs
              Reporter:
              gmungoc Mungo Carstairs
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                Updated:
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