HYDBND

Overview

The HYDBND records specify hydrogen bonds in the entry.

Record Format

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

13 - 16        Atom            name1          Atom name.

17             Character       altLoc1        Alternate location indicator.

18 - 20        Residue name    resName1       Residue name.

22             Character       Chain1         Chain identifier.

23 - 27        Integer         resSeq1        Residue sequence number.

28             AChar           ICode1         Insertion code.

30 - 33        Atom            nameH          Hydrogen atom name.

34             Character       altLocH        Alternate location indicator.

36             Character       ChainH         Chain identifier.

37 - 41        Integer         resSeqH        Residue sequence number.

42             AChar           iCodeH         Insertion code.

44 - 47        Atom            name2          Atom name.

48             Character       altLoc2        Alternate location indicator.

49 - 51        Residue name    resName2       Residue name.

53             Character       chainID2       Chain identifier.

54 - 58        Integer         resSeq2        Residue sequence number.

59             AChar           iCode2         Insertion code.

60 - 65        SymOP           sym1           Symmetry operator for 1st
                                              non-hydrogen atom.

67 - 72        SymOP           sym2           Symmetry operator for 2nd
                                              non-hydrogen atom.

Details

* The hydrogen bonds listed normally are those supplied by the depositor.

* The atoms forming the hydrogen bond are listed on the HYDBND record.

* Each record has place for three atom specifications.

* Columns 13 - 28 and 44 - 59 are for the atoms associated with the hydrogen atom of the hydrogen bond.

* If the coordinates of the hydrogen atom itself are presented in the entry, that atom is specified in columns 30 - 42.

* For nucleic acids, Watson-Crick hydrogen bonds between bases may be listed, but this is optional.

* sym1 and sym2 are given as blank when the identity operator (and no cell translation) is to be applied to the atom. For hydrogen atoms use the symmetry operator of the heavy atom to which it is bonded.

Verification/Validation/Value Authority Control

The distance between the atoms listed must be consistent with the bonding.

Relationships to Other Record Types

CONECT records are generated consistent with the bond type. If symmetry operators are given to generate one of the residues involved in the hydrogen bond, REMARK200 defines the symmetry transformation.

Example

         1         2         3         4         5         6         7
123456789012345678901234567890123456789012345678901234567890123456789012
HYDBND       N   LEU     10                AO3* NDP    501
HYDBND       NH2 ARG    111                 OD1 ASP    149   1555