PDB format for ANISOU records

# ANISOU records in PDB standard form

The ANISOU records present the anisotropic temperature factors.

Record Format

    COLUMNS        DATA TYPE       FIELD         DEFINITION
    ----------------------------------------------------------------------
     1 -  6        Record name     "ANISOU"

     7 - 11        Integer         serial        Atom serial number.

    13 - 16        Atom            name          Atom name.

    17             Character       altLoc        Alternate location indicator.

    18 - 20        Residue name    resName       Residue name.

    22             Character       chainID       Chain identifier.

    23 - 26        Integer         resSeq        Residue sequence number.

    27             AChar           iCode         Insertion code.

    29 - 35        Integer         u[0][0]       U(1,1)

    36 - 42        Integer         u[1][1]       U(2,2)

    43 - 49        Integer         u[2][2]       U(3,3)

    50 - 56        Integer         u[0][1]       U(1,2)

    57 - 63        Integer         u[0][2]       U(1,3)

    64 - 70        Integer         u[1][2]       U(2,3)

    73 - 76        LString(4)      segID         Segment identifier, left-justified.

    77 - 78        LString(2)      element       Element symbol, right-justified.

    79 - 80        LString(2)      charge        Charge on the atom.

Details

* Columns 7 - 27 and 73 - 80 are identical to the corresponding ATOM/HETATM record.

* The anisotropic temperature factors (columns 29 - 70) are scaled by a factor of 10**4 (Angstroms**2) and are presented as integers.

* The anisotropic temperature factors are stored in the same coordinate frame as the atomic coordinate records.

* ANISOU values are listed only if they have been provided by the depositor.

Verification/Validation/Value Authority Control

The depositor provides ANISOU records, PDB verifies their format.

Relationships to Other Record Types

The anisotropic temperature factors are related to the corresponding ATOM/HETATM isotropic temperature factors as B(eq), as described in the ATOM and HETATM sections.

Example

             1         2         3         4         5         6         7         8
    12345678901234567890123456789012345678901234567890123456789012345678901234567890
    ATOM    107  N   GLY    13      12.681  37.302 -25.211 1.000 15.56           N
    ANISOU  107  N   GLY    13     2406   1892   1614    198    519   -328       N
    ATOM    108  CA  GLY    13      11.982  37.996 -26.241 1.000 16.92           C
    ANISOU  108  CA  GLY    13     2748   2004   1679    -21    155   -419       C
    ATOM    109  C   GLY    13      11.678  39.447 -26.008 1.000 15.73           C
    ANISOU  109  C   GLY    13     2555   1955   1468     87    357   -109       C
    ATOM    110  O   GLY    13      11.444  40.201 -26.971 1.000 20.93           O
    ANISOU  110  O   GLY    13     3837   2505   1611    164   -121    189       O
    ATOM    111  N   ASN    14      11.608  39.863 -24.755 1.000 13.68           N
    ANISOU  111  N   ASN    14     2059   1674   1462     27    244    -96       N