Torsion angle restraint file

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Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ12] with φ121+360°. 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.

# 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
 
   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
  37 ASP   PHI    -200.0   -80.0
  37 ASP   PSI      40.0   220.0
  38 PHE   PHI    -200.0   -80.0
  38 PHE   PSI      40.0   220.0
  39 LEU   PHI    -200.0   -80.0
  39 LEU   PSI      40.0   220.0
  40 VAL   PHI    -200.0   -80.0
  40 VAL   PSI      40.0   220.0
  41 ARG   PHI    -200.0   -80.0
  41 ARG   PSI      40.0   220.0
  42 GLU   PHI    -200.0   -80.0
  42 GLU   PSI      40.0   220.0
  43 SER   PHI    -200.0   -80.0
  43 SER   PSI      40.0   220.0
  46 LYS   PHI    -200.0   -80.0
  46 LYS   PSI      40.0   220.0
  47 GLN   PHI    -200.0   -80.0
  47 GLN   PSI      40.0   220.0
  48 GLU   PHI    -200.0   -80.0
  48 GLU   PSI      40.0   220.0
  49 TYR   PHI    -200.0   -80.0
  49 TYR   PSI      40.0   220.0
  50 VAL   PHI    -200.0   -80.0
  50 VAL   PSI      40.0   220.0
  51 LEU   PHI    -200.0   -80.0
  51 LEU   PSI      40.0   220.0
  52 SER   PHI    -200.0   -80.0
  52 SER   PSI      40.0   220.0
  53 VAL   PHI    -200.0   -80.0
  53 VAL   PSI      40.0   220.0
  54 LEU   PHI    -200.0   -80.0
  54 LEU   PSI      40.0   220.0
  55 TRP   PHI    -200.0   -80.0
  55 TRP   PSI      40.0   220.0
  58 LEU   PHI    -200.0   -80.0
  58 LEU   PSI      40.0   220.0
  60 ARG   PHI    -200.0   -80.0
  60 ARG   PSI      40.0   220.0
  62 PHE   PHI    -200.0   -80.0
  62 PHE   PSI      40.0   220.0
  65 GLN   PHI    -200.0   -80.0
  65 GLN   PSI      40.0   220.0
  66 SER   PHI    -200.0   -80.0
  66 SER   PSI      40.0   220.0
  67 LEU   PHI    -200.0   -80.0
  67 LEU   PSI      40.0   220.0
  70 LEU   PHI    -200.0   -80.0
  70 LEU   PSI      40.0   220.0
  71 TYR   PHI    -200.0   -80.0
  71 TYR   PSI      40.0   220.0
  72 ARG   PHI    -200.0   -80.0
  72 ARG   PSI      40.0   220.0
  74 GLU   PHI    -200.0   -80.0
  74 GLU   PSI      40.0   220.0
  76 GLU   PHI    -200.0   -80.0
  76 GLU   PSI      40.0   220.0
  78 PHE   PHI    -200.0   -80.0
  78 PHE   PSI      40.0   220.0
  80 SER   PHI    -200.0   -80.0
  80 SER   PSI      40.0   220.0
  81 ILE   PHI    -120.0   -20.0
  81 ILE   PSI    -100.0     0.0
  85 ILE   PHI    -200.0   -80.0
  85 ILE   PSI      40.0   220.0
  92 GLN   PHI    -200.0   -80.0
  92 GLN   PSI      40.0   220.0
  93 GLN   PHI    -200.0   -80.0
  93 GLN   PSI      40.0   220.0
  96 THR   PHI    -200.0   -80.0
  96 THR   PSI      40.0   220.0
 101 VAL   PHI    -200.0   -80.0
 101 VAL   PSI      40.0   220.0
 102 VAL   PHI    -200.0   -80.0
 102 VAL   PSI      40.0   220.0
 103 LEU   PHI    -200.0   -80.0
 103 LEU   PSI      40.0   220.0
 105 ARG   PHI    -200.0   -80.0
 105 ARG   PSI      40.0   220.0
 106 ALA   PHI    -200.0   -80.0
 106 ALA   PSI      40.0   220.0
 107 VAL   PHI    -200.0   -80.0
 107 VAL   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
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