Macromolecular dictionary (mmCIF) version 2.0.09

Category ATOM_SITE

Name:
'atom_site'

Description:

   Data items in the ATOM_SITE category record details about
   the atom sites in a macromolecular crystal structure, such as
   the positional coordinates, atomic displacement parameters,
   magnetic moments and directions.

   The data items for describing anisotropic atomic
   displacement factors are only used if the corresponding items
   are not given in the ATOM_SITE_ANISOTROP category.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.

 
    loop_
    _atom_site.group_PDB
    _atom_site.type_symbol
    _atom_site.label_atom_id
    _atom_site.label_comp_id
    _atom_site.label_asym_id
    _atom_site.label_seq_id
    _atom_site.label_alt_id
    _atom_site.Cartn_x
    _atom_site.Cartn_y
    _atom_site.Cartn_z
    _atom_site.occupancy
    _atom_site.B_iso_or_equiv
    _atom_site.footnote_id
    _atom_site.auth_seq_id
    _atom_site.id
    ATOM N  N   VAL  A  11  .  25.369  30.691  11.795  1.00  17.93  .  11   1
    ATOM C  CA  VAL  A  11  .  25.970  31.965  12.332  1.00  17.75  .  11   2
    ATOM C  C   VAL  A  11  .  25.569  32.010  13.808  1.00  17.83  .  11   3
    ATOM O  O   VAL  A  11  .  24.735  31.190  14.167  1.00  17.53  .  11   4
    ATOM C  CB  VAL  A  11  .  25.379  33.146  11.540  1.00  17.66  .  11   5
    ATOM C  CG1 VAL  A  11  .  25.584  33.034  10.030  1.00  18.86  .  11   6
    ATOM C  CG2 VAL  A  11  .  23.933  33.309  11.872  1.00  17.12  .  11   7
    ATOM N  N   THR  A  12  .  26.095  32.930  14.590  1.00  18.97  4  12   8
    ATOM C  CA  THR  A  12  .  25.734  32.995  16.032  1.00  19.80  4  12   9
    ATOM C  C   THR  A  12  .  24.695  34.106  16.113  1.00  20.92  4  12  10
    ATOM O  O   THR  A  12  .  24.869  35.118  15.421  1.00  21.84  4  12  11
    ATOM C  CB  THR  A  12  .  26.911  33.346  17.018  1.00  20.51  4  12  12
    ATOM O  OG1 THR  A  12  3  27.946  33.921  16.183  0.50  20.29  4  12  13
    ATOM O  OG1 THR  A  12  4  27.769  32.142  17.103  0.50  20.59  4  12  14
    ATOM C  CG2 THR  A  12  3  27.418  32.181  17.878  0.50  20.47  4  12  15
    ATOM C  CG2 THR  A  12  4  26.489  33.778  18.426  0.50  20.00  4  12  16
    ATOM N  N   ILE  A  13  .  23.664  33.855  16.884  1.00  22.08  .  13  17
    ATOM C  CA  ILE  A  13  .  22.623  34.850  17.093  1.00  23.44  .  13  18
    ATOM C  C   ILE  A  13  .  22.657  35.113  18.610  1.00  25.77  .  13  19
    ATOM O  O   ILE  A  13  .  23.123  34.250  19.406  1.00  26.28  .  13  20
    ATOM C  CB  ILE  A  13  .  21.236  34.463  16.492  1.00  22.67  .  13  21
    ATOM C  CG1 ILE  A  13  .  20.478  33.469  17.371  1.00  22.14  .  13  22
    ATOM C  CG2 ILE  A  13  .  21.357  33.986  15.016  1.00  21.75  .  13  23
    # - - - - data truncated for brevity - - - -
    HETATM C C1 APS  C   .  1   4.171  29.012   7.116  0.58  17.27  1 300  101
    HETATM C C2 APS  C   .  1   4.949  27.758   6.793  0.58  16.95  1 300  102
    HETATM O O3 APS  C   .  1   4.800  26.678   7.393  0.58  16.85  1 300  103
    HETATM N N4 APS  C   .  1   5.930  27.841   5.869  0.58  16.43  1 300  104
    # - - - - data truncated for brevity - - - -

Category groups:
    inclusive_group
    atom_group
Category key:
    _atom_site.id

Mandatory category: no

		contents
		indexes
		sample pages
		purchase
		CIF dictionaries

Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category ATOM_SITE

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData