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 - - - -
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Category groups:
inclusive_group
atom_group
Category key:
_atom_site.id
Mandatory category: no
