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