pbdtotorsion utility

By Malcolm McLean Homepage

pdbtotorsion is a program that takes a Brookhaven PDB file as input and outputs the torsion angles.

To use simply type
pdbtotorsion infile.pdb

It will output a list of torsion angles in comma-separated values format, ready for loading into any statistics package.

Note that if atoms are misssing then some torsion angles will have missing values.Any non-standard residues are represented by X and don't have chi angles.

The columns are

  • 1: Chain - the chain identifier
  • 2: AA - the one letter amino-acid code
  • 3: phi - C - N - CA - C torsion angle
  • 4: psi - N - CA - C - N torsion angle
  • 5: omega - CA - C - N - CA torsion angle
  • 6: chi1 - sidechain first chi angle N - CA - CB - XG
  • 7: chi2 - sidechain second chi angle CA - CB - XG - YD
  • 8: chi3 - sidechain third chi angle CB - XG - YD - ZE
  • 9: chi4 - sidechain fourth chi angle CG - CD - CE - NZ (lysine) or CG - CD - NE - CZ (arginine)

  • Source files
  • pdb.h
  • torsion.h
  • sidetorsion.h
  • pdb.c pdb file loader
  • torsion.c torsion routines
  • sidetorsion.c sidechain torsion
  • pdbtotorsion.c main file
  • To compile simply place all files in a directory and run the C compiler.

    DOS box executable PDBtoTorsion.exe