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ChemOffice.Com - CambridgeSoft

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Administrator<br />

CONECT 4 2 9 10 11<br />

CONECT 5 3<br />

CONECT 6 3 12<br />

CONECT 7 1<br />

CONECT 13 1<br />

CONECT 8 2<br />

CONECT 9 4<br />

CONECT 10 4<br />

CONECT 11 4<br />

CONECT 12 6<br />

END<br />

The ATOM or HETATM record contains the<br />

record name, followed by the serial number of the<br />

atom being described, the element symbol for that<br />

atom, then the X, Y, and Z Cartesian coordinates<br />

for that atom.<br />

A CONECT record is used to describe the atomic<br />

connectivity. The CONECT records contain the<br />

record name, followed by the serial number of the<br />

atom whose connectivity is being described, then<br />

the serial numbers of the first atom, second atom,<br />

third atom and fourth atom to which the described<br />

atom is connected.<br />

Record<br />

Name<br />

COMPND<br />

Chem3D<br />

File Title<br />

Alanine.pdb<br />

FORTRAN Formats<br />

The full description of the COMPND record<br />

format in Protein Data Bank files is as follows:<br />

Column<br />

Number<br />

Column<br />

Description<br />

1-6 Record Name<br />

(COMPND)<br />

Used by<br />

Chem3D<br />

Yes<br />

7-10 UNUSED No<br />

11-70 Name of Molecule Yes<br />

The full description of the ATOM and HETATM<br />

record formats in Protein Data Bank files is as<br />

follows:<br />

Column<br />

Number<br />

Column<br />

Description<br />

1-6 Record Name<br />

(HETATM or<br />

ATOM)<br />

Used by<br />

Chem3D<br />

Yes<br />

7-11 Atom Serial Number Yes<br />

Record<br />

Name<br />

Serial<br />

Number<br />

Element<br />

Symbol<br />

X<br />

Coord.<br />

Y<br />

Coord.<br />

Z<br />

Coord.<br />

12 UNUSED No<br />

Record<br />

Name<br />

HETATM 1 N<br />

CONECT<br />

Serial<br />

Number<br />

1st Atom<br />

Serial<br />

Number<br />

0.038 -0.962 0.943<br />

2nd Atom<br />

Serial<br />

Number<br />

3rd Atom<br />

Serial<br />

Number<br />

4th Atom<br />

Serial<br />

Number<br />

2 1 3 4 8<br />

13–16 Atom Name<br />

(Element Symbol)<br />

17 Alternate Location<br />

Indicator<br />

Yes<br />

No<br />

18–20 Residue Name Optional<br />

638• File Formats <strong>CambridgeSoft</strong><br />

Protein Data Bank Files

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