Package schrodinger :: Package protein :: Module captermini :: Class CapTermini
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Class CapTermini

Instance Methods [hide private]
 
__init__(self, st, verbose=False, frag_min_atoms=150)
Add caps to uncapped terminal residues in the input structure 'st'.
 
capSequences(self, st)
Cap both ends of each sequence in the given structure.
 
outputStructure(self)
 
cappedResidues(self)
Returns residue strings for residues that were capped.
 
capResidues(self)
Returns residue strings for the added cap residues.
 
findOxygenToReplace(self, st, c_atom)
Check whether c_atom is bound to 2 terminal oxygens.
 
findHydrogenToReplace(self, st, atom)
Return atom number of a hydrogen bound to atom.
 
_getLowerName(self, residue)
Return resnum & inscode corresponding with the residue that would be lower in sequence than the specified residue.
 
_getHigherName(self, residue)
Return resnum & inscode corresponding to a residue which would be one higher in sequence than the input residue.
 
_addCCap(self, residue)
Add a NMA residue to the ' C ' atom of the specified residue
 
adjustDihedral(self, st, atom1, atom2, atom3, atom4)
Adjust dihedral between the original residue and the cap to 0 degrees.
 
resCapped(self, residue, capres)
Record this capping in the internal lists.
 
attachCap(self, residue, fromatom, replace_atom, fragname)
Attaches the specified fragment and returns the new Residue object
 
_addNCap(self, residue)
Add an ACE residue to " N " atom of the specified residue
Method Details [hide private]

__init__(self, st, verbose=False, frag_min_atoms=150)
(Constructor)

 

Add caps to uncapped terminal residues in the input structure 'st'. Returns a list of residues capped frag_min_atoms - peptide fragments with less than this number of atoms will not be capped (default 150). Set to 0 to cap all fragments.

findOxygenToReplace(self, st, c_atom)

 

Check whether c_atom is bound to 2 terminal oxygens. If so, determine which one to replace with a cap, and return its atom index.

Return None if can't find 2 terminal oxygens.

findHydrogenToReplace(self, st, atom)

 

Return atom number of a hydrogen bound to atom. In no hydrogens are present, perform htreat, and return one of the new hydrogens while deleting all other added hydrogens (if more than 1 was added). Return None if can't find any after adding hydrogens either.