Standard record types listed below are not recognised by the current version of PDB import:
The recognition and proper processing of these record types will be implemented in forthcoming releases on demand.
Marvin exports simplified PDB files containing record types listed below:
HEADERcontains the following fields: classification="
PROTEIN" (or imported value), date, idCode="
NONE" (or imported value).
EXPDTA: The imported value is exported. Default: "
COMPND: The imported value is exported. Default: "
MOLECULE:name", where "name" is the molecule name.
AUTHOR: The imported value is exported. Default: "
REVDAT: The following line plus the imported value.
REVDAT N DD-MMM-YY 3
HETATM: The atom name includes the remoteness indicator and the branch designator character in case of amino acids. For non-standard residues, the atom name and the element symbol field contain the same value. The occupancy and the temperature factor are zero. The residue field contains one of the standard residue symbols.
CONECT: Only the first five fields are used. If the number of bonds is greater than four, a second CONECT line with the same atom serial number (first field) will be used.
TER: Indicates the end of a chain. Imported but not exported in the current version.
Export options can be specified in the format string. The format descriptor and the options are separated by a colon. Options listed below are available for PDB output.
|Add explicit hydrogen atoms.|
|Remove explicit Hydrogen atoms.|
|Do not store connections|
The exporter writes the atoms in the molecule object's internal atom order which may be different from the order of residues in a chain. Thus export is still not reliable for macromolecules with residues.