Torsion angle restraint file - Revision history

Masayo at 16:22, 19 July 2009

2009-07-19T16:22:38Z

← Older revision		Revision as of 18:22, 19 July 2009
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

Masayo at 15:11, 15 July 2009

2009-07-15T15:11:47Z

← Older revision		Revision as of 17:11, 15 July 2009
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	Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ1,φ2] 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
	φ1<φ2<φ1+360°. 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

Masayo at 14:05, 15 July 2009

2009-07-15T14:05:25Z

← Older revision		Revision as of 16:05, 15 July 2009
Line 1:		Line 1:
	Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ,φ] with		Dihedral angle constraint files contain direct constraints on individual dihedral angles in the form of an allowed interval [φ1,φ2] with
	φ<φ<φ+360°. This implies that the allowed interval must not degenerate		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		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

Masayo at 13:37, 15 July 2009

2009-07-15T13:37:32Z

← Older revision		Revision as of 15:37, 15 July 2009
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,φ] with
	. This implies that the allowed interval must not degenerate		φ<φ<φ+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

Masayo at 13:11, 15 July 2009

2009-07-15T13:11:43Z

Show changes

Masayo at 12:59, 15 July 2009

2009-07-15T12:59:42Z

← Older revision		Revision as of 14:59, 15 July 2009
Line 1:		Line 1:
			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 PHI -200.0 -80.0
	6 SER PSI 40.0 220.0		6 SER PSI 40.0 220.0

Donata at 08:30, 15 July 2009

2009-07-15T08:30:20Z

← Older revision		Revision as of 10:30, 15 July 2009
Line 36:		Line 36:

	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

Donata at 08:29, 15 July 2009

2009-07-15T08:29:59Z

← Older revision		Revision as of 10:29, 15 July 2009
Line 34:		Line 34:
	113 SER PHI -200.0 -80.0		113 SER PHI -200.0 -80.0
	113 SER PSI 40.0 220.0		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

Donata at 08:28, 15 July 2009

2009-07-15T08:28:34Z

← Older revision		Revision as of 10:28, 15 July 2009
Line 26:		Line 26:
	31 LEU PSI 40.0 220.0		31 LEU PSI 40.0 220.0
	32 LEU PHI -200.0 -80.0		32 LEU PHI -200.0 -80.0
	32 LEU PSI 40.0 220.0		32 LEU PSI 40.0 220.0

	...		...

	109 SER PHI -200.0 -80.0		109 SER PHI -200.0 -80.0
	109 SER PSI 40.0 220.0		109 SER PSI 40.0 220.0

Donata: a few lines from a demo file (extension: .aco)

2009-07-15T08:28:19Z

a few lines from a demo file (extension: .aco)

New page

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