Torsion angle restraint file: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval with | Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ<sub>1</sub>,φ<sub>2</sub>] with | ||
. This implies that the allowed interval must not degenerate | φ<sub>1</sub><φ<sub>2</sub><φ<sub>1</sub>+360°. This implies that the allowed interval must not degenerate | ||
to a point. A data line contains the residue number, the residue | 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 | name, the dihedral angle name, the lower and upper bounds of the allowed | ||
| Line 9: | Line 9: | ||
constraints. | constraints. | ||
column 1: residue number | # column 1: residue number | ||
column 2: amino acid | # column 2: amino acid | ||
column 3: angle identifier | # column 3: angle identifier | ||
column 4: the angle's lower limit | # column 4: the angle's lower limit | ||
column 5: the angle's upper limit | # column 5: the angle's upper limit | ||
6 SER PHI -200.0 -80.0 | 6 SER PHI -200.0 -80.0 | ||
Latest revision as of 17:22, 19 July 2009
Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ1,φ2] with φ1<φ2<φ1+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