Torsion angle restraint file

Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval with . This implies that the allowed interval must not degenerate to a point. A data line contains the residue number, the residue name, the dihedral angle name, the lower and upper bounds of the allowed interval in degrees, and, optionally, the relative weight of the constraint. The default relative weight is 1. Relative weights should be positive. The weight of a constraint in the target function equals the relative weight times the weighting factor for the corresponding type of constraints.

  6 SER   PHI    -200.0   -80.0
  6 SER   PSI      40.0   220.0
 10 GLN   PHI    -200.0   -80.0
 10 GLN   PSI      40.0   220.0
 11 LYS   PHI    -200.0   -80.0
 11 LYS   PSI      40.0   220.0
 15 GLU   PHI    -200.0   -80.0
 15 GLU   PSI      40.0   220.0
 16 GLN   PHI    -200.0   -80.0
 16 GLN   PSI      40.0   220.0
 18 TRP   PHI    -200.0   -80.0
 18 TRP   PSI      40.0   220.0
 19 TYR   PHI    -200.0   -80.0
 19 TYR   PSI      40.0   220.0
 22 ALA   PHI    -200.0   -80.0
 22 ALA   PSI      40.0   220.0
 23 ILE   PHI    -200.0   -80.0
 23 ILE   PSI      40.0   220.0
 25 ARG   PHI    -120.0    80.0
 25 ARG   PSI    -100.0    60.0
 28 VAL   PHI    -120.0    80.0
 28 VAL   PSI    -100.0    60.0
 30 GLU   PHI    -200.0   -80.0
 30 GLU   PSI      40.0   220.0
 31 LEU   PHI    -200.0   -80.0
 31 LEU   PSI      40.0   220.0
 32 LEU   PHI    -200.0   -80.0
 32 LEU   PSI      40.0   220.0             
             ...
109 SER   PHI    -200.0   -80.0
109 SER   PSI      40.0   220.0
112 SER   PHI    -200.0   -80.0
112 SER   PSI      40.0   220.0
113 SER   PHI    -200.0   -80.0
113 SER   PSI      40.0   220.0

column 1: residue number

column 2: amino acid

column 3: angle identifier

column 4: the angle's lower limit

column 5: the angle's upper limit