27.2 Stored Properties of Residues

Table 27.1: Stored properties of residues

Property Name	Type	Get Method	Set Method
Alternate Location	char	GetAlternateLocation	SetAlternateLocation
Temperature Factor	float	GetBFactor	SetBFactor
Chain Identifier	char	GetChainID	SetChainID
Fragment Number	int	GetFragmentNumber	SetFragmentNumber
HETATM Record	bool	IsHetAtom	SetHetAtom
Insertion Code	char	GetInsertCode	SetInsertCode
NMR Model Number	int	GetModelNumber	SetModelNumber
Residue Name	std::string	GetName	SetName
Residue Number	int	GetResidueNumber	SetResidueNumber
Occupancy	float	GetOccupancy	SetOccupancy
Secondary Structure	int	GetSecondaryStructure	SetSecondaryStructure
Atom Serial Number	int	GetSerialNumber	SetSerialNumber

27.2.1 AlternateLocation

The ``Alternate Location'' property of a residue is a character used to denote the alternate location of its parent atom. The default value is a space, indicating that the parent atom is the primary location.

27.2.2 BFactor

The ``Temperature-Factor'' property of a residue is a float used to represent the temperature b-factor of its parent atom. The default value is 0.0.

27.2.3 ChainID

The ``Chain Identifier'' property of a residue is a character used to represent the chain identifier of the residue/parent atom. The default value is a space.

27.2.4 FragmentNumber

The ``Fragment Number'' property is an integer used to represent the logical fragment/segment/chain of which the residue/parent atom is part. The default value is zero.

27.2.5 HetAtom

The ``HETATOM Record'' property of a residue is a boolean used to represent whether the atom is part of a standard amino or nucleic acid, i.e. whether the atom is stored in a HETATM record of a PDB file. The default value is false.

27.2.6 InsertCode

The ``Insertion Code'' property of a residue is a character used to represent the sequence insertion code of a residue. The default value is a space.

27.2.7 ModelNumber

The ``NMR Model Number'' property of a residue is an integer used to represent the NMR model number of the residue. The default value is zero.

27.2.8 Name

The ``Residue Name'' property of a residue is a string used to represent the residue name of the residue. The default value is ``MOL.''

27.2.9 ResidueNumber

The ``Residue Number'' property of a residue is an integer used to represent the residue sequence number of a residue. The default value is one.

27.2.10 Occupancy

The ``Occupancy'' property of a residue is a float used to represent the crystallographic occupancy of the residue's parent atom. The default value is 1.0.

27.2.11 SecondaryStructure

The ``Secondary Structure'' property of a residue is an integer that represents the secondary structure of that residue. The default value is zero.

27.2.12 SerialNumber

The ``Atom Serial Number'' property of a residue is an integer used to represent the PDB atom serial number associated with the residue's parent atom. The default value is zero.

				OEChem - C++ Theory Manual

				OEChem - C++ Theory Manual