PDBx/mmCIF
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Data Category pdbx_nonpoly_atom_coordination_sphere_order

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General

Category name
pdbx_nonpoly_atom_coordination_sphere_order
Required in PDB entries
no
Category group membership
pdbx_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

               This category describes the order of the atoms in the
               coordination sphere category:
               pdbx_nonpoly_atom_coordination_sphere. The order of the
               atoms is the encoding of the 3D arrangement of atoms
               for a particular coordination geometry.

Category Examples

2

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Category Example1

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    loop_
    _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code
    _pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
    _pdbx_nonpoly_atom_coordination_sphere_order.atom_place 
    1 A 12 HIS NE2 ? A 12  HIS NE2 ? x,y,z 1
    1 D .  VO4 O1  ? A 343 VO4 O1  ? x,y,z 2
    1 D .  VO4 O2  ? A 343 VO4 O2  ? x,y,z 3
    1 D .  VO4 O3  ? A 343 VO4 O3  ? x,y,z 4
    1 D .  VO4 O4  ? A 343 VO4 O4  ? x,y,z 5

Category Example2

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    loop_
    _pdbx_nonpoly_atom_coordination_sphere_order.sphere_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_comp_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_atom_id
    _pdbx_nonpoly_atom_coordination_sphere_order.label_alt_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_asym_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_seq_id
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_comp_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.auth_atom_id 
    _pdbx_nonpoly_atom_coordination_sphere_order.PDB_ins_code
    _pdbx_nonpoly_atom_coordination_sphere_order.symmetry_operation
    _pdbx_nonpoly_atom_coordination_sphere_order.atom_place 
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 1
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 2
    1 B .  SF4 FE1 ? A 86 SF4 FE1 ? x,y,z 3
    1 A 43 CYS SG  ? A 43 CYS SG  ? x,y,z 4
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 1
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 2
    2 B .  SF4 FE2 ? A 86 SF4 FE2 ? x,y,z 3
    2 A 46 CYS SG  ? A 46 CYS SG  ? x,y,z 4
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 1
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 2
    3 B .  SF4 FE3 ? A 86 SF4 FE3 ? x,y,z 3
    3 A 63 CYS SG  ? A 63 CYS SG  ? x,y,z 4
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 1
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 2
    4 B .  SF4 FE4 ? A 86 SF4 FE4 ? x,y,z 3
    4 A 77 CYS SG  ? A 77 CYS SG  ? x,y,z 4

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