Data Category ma_qa_metric_dihedral

General

Category name
ma_qa_metric_dihedral
Required in PDB entries
no
Category group membership
ma_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description

      Data items in the MA_QA_METRIC_DIHEDRAL category capture the analysis of 
      individual torsion angles of a molecule. This analysis may involve dihedral 
      scanning using quantum-mechanical calculations, or a comparison of torsion 
      angle values with probability distributions obtained from experimental data 
      (e.g. TorsionAnalyzer). Here, the main output is not the value from the 
      analysis, but rather a quality classification resulting from an assessment 
      of the energetic state or likelihood of each dihedral angle.

Category Example

 
    loop_
    _ma_qa_metric_dihedral.ordinal_id
    _ma_qa_metric_dihedral.atom_id_1
    _ma_qa_metric_dihedral.atom_id_2
    _ma_qa_metric_dihedral.atom_id_3
    _ma_qa_metric_dihedral.atom_id_4
    _ma_qa_metric_dihedral.metric_id
    _ma_qa_metric_dihedral.metric_value
    _ma_qa_metric_dihedral.quality
    _ma_qa_metric_dihedral.smarts_pattern
    1 2407 2410 2403 2404 3 -137.538 tolerable '[*:1]~[OX2:2]!@[P:3]~[*:4]|GG|'
    2 2399 2406 2403 2404 3 176.558 relaxed '[*:1]~[OX2:2]!@[P:3]~[*:4]|GG|'
    # ...  abbreviated ...