CYANA Command: library check: Difference between revisions
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== Description == | == Description == | ||
Checks the current residue library for inconsistencies. This command is also called implicitly when reading a residue library file with the '''read lib''' command. The following problems are reported: | |||
inconsistencies. This command is also called implicitly when reading | |||
a residue library file with the '''read lib''' command. | |||
The following problems are reported: | |||
* Duplicate residue names | * Duplicate residue names | ||
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* Dihedral angles that affect preceding dihedral angles | * Dihedral angles that affect preceding dihedral angles | ||
The latter error occurs if the order of the dihedral angles and/or | The latter error occurs if the order of the dihedral angles and/or atoms within a residue is incorrect. To be compatible with the tree structure of dihedral angles, the dihedral angles and the atoms must be ordered according to two rules: | ||
atoms within a residue is incorrect. To be compatible with the tree | |||
structure of dihedral angles, the dihedral angles and the atoms must | |||
be ordered according to two rules: | |||
* A change of a dihedral angle must not affect the positions of the first, second, third, or forth atom in any preceding dihedral angle definition. | |||
* The set of atoms whose positions will be affected by a change of a dihedral angle consists of all atoms following the third atom in the dihedral angle definition up to the fifth (last) atom in the dihedral angle definition in the library, or the end of the main chain for backbone dihedral angles. | |||
Revision as of 10:30, 7 August 2009
Parameters
- (none)
Description
Checks the current residue library for inconsistencies. This command is also called implicitly when reading a residue library file with the read lib command. The following problems are reported:
- Duplicate residue names
- Duplicate dihedral angle names
- Duplicate atom names
- Dihedral angles that affect preceding dihedral angles
The latter error occurs if the order of the dihedral angles and/or atoms within a residue is incorrect. To be compatible with the tree structure of dihedral angles, the dihedral angles and the atoms must be ordered according to two rules:
- A change of a dihedral angle must not affect the positions of the first, second, third, or forth atom in any preceding dihedral angle definition.
- The set of atoms whose positions will be affected by a change of a dihedral angle consists of all atoms following the third atom in the dihedral angle definition up to the fifth (last) atom in the dihedral angle definition in the library, or the end of the main chain for backbone dihedral angles.