PDBx/mmCIF
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Data Category nef_distance_restraint

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General

Category name
nef_distance_restraint
Required in PDB entries
no
Category group membership
nef_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

 The data items in the NEF_DISTANCE_RESTRAINT category enumerates the list of distance restraint contributions.

Category Example

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   loop_
    _nef_distance_restraint.index
    _nef_distance_restraint.restraint_id
    _nef_distance_restraint.restraint_combination_id
    _nef_distance_restraint.chain_code_1
    _nef_distance_restraint.sequence_code_1
    _nef_distance_restraint.residue_name_1
    _nef_distance_restraint.atom_name_1
    _nef_distance_restraint.chain_code_2
    _nef_distance_restraint.sequence_code_2
    _nef_distance_restraint.residue_name_2
    _nef_distance_restraint.atom_name_2
    _nef_distance_restraint.weight
    _nef_distance_restraint.target_value
    _nef_distance_restraint.target_value_uncertainty
    _nef_distance_restraint.lower_linear_limit
    _nef_distance_restraint.lower_limit
    _nef_distance_restraint.upper_limit
    _nef_distance_restraint.upper_linear_limit
    
    1  1  .   A 21   ALA  HB%  A 17  VAL  H   1.00 3.7  0.4   2.0  2.5  4.2  4.7
    2  1  .   A 21   ALA  HB%  A 18  LEU  H   1.00 3.7  0.4   2.0  2.5  4.2  4.7
    3  1  .   A 22   THR  HG2% A 17  VAL  H   1.00 3.7  0.4   2.0  2.5  4.2  4.7
    4  1  .   A 22   THR  HG2% A 18  LEU  H   1.00 3.7  0.4   2.0  2.5  4.2  4.7
    5  5  .   A 18   PHE  HB2  A 24  ASP  HBX 1.00 2.8  0.4   1.5  2.0  3.2  3.7
    6  8  .   A 18   PHE  HB2  A 24  ASP  HBY 1.00 4.4  0.4   3.6  4.1  5.2  5.7
    6  8  .   E 6B   SER  HB2  A 24  ASP  HBY 1.00 4.4  0.4   3.6  4.1  5.2  5.7
  stop_

  # The first column (index) is a consecutive line number that does not persist  
  # when data are re-exported
  # The second column gives the restraint ID.
  # Lines 9cxontgributions) with the same restraint_id are combined into a single restraint
  # (OR operations, effectively an ambiguous assignment).
  # The restraint_combination_id is used for more complex logic,
  # see dihedral restrains for an example.

  # Each line (sub-restraint) of the table has its own independent
  # parameters (weight, target_value, upper_limit, etc.), which may be different
  # within the same restraint.

Key Data Items

Category Data Items

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