{
  "Data": {
    "pdb_id": "3tit",
    "coordinates_revision_date_pdb": null,
    "coordinates_revision_major_mmCIF": "1",
    "coordinates_revision_minor_mmCIF": "2",
    "coordinates_edited": false,
    "reflections_revision": "1_0",
    "reflections_edited": false,
    "pdb_redo_version": "8.13",
    "pdb_redo_used": true
  },
  "Ligand_validation_data": [
    {
      "asymID": "B",
      "compID": "G81",
      "seqID": 0,
      "pdb": {
        "compID": "G81",
        "insCode": "",
        "seqNum": 307,
        "strandID": "A"
      },
      "added": false,
      "all_atom_rmsd_in_A": 0.2095,
      "atoms_shifted_more_than_0.5A": 0,
      "original_model": {
        "density_fit": {
          "real_space_Rfactor": 0.13,
          "real_space_correlation": 0.874,
          "EDIAm_density_fit": 0.396,
          "OPIA_density_coverage": 44.118
        },
        "heat_of_formation": {
          "energy": -38.092,
          "energy_unit": "kJ/mol"
        },
        "interactions": {
          "bumps_count": 18.0,
          "H_bonds_count": 3.0,
          "H_bonds_strength": -62.98,
          "H_bonds_unit": "kJ/mol",
          "hydrophobic_count": 19.0,
          "hydrophobic_strength": 12.399,
          "hydrophobic_unit": "knowledge_based_potential",
          "pi_pi_count": 0,
          "pi_pi_strength": null,
          "pi_pi_unit": "knowledge_based_potential",
          "cation_pi_count": 0,
          "cation_pi_strength": null,
          "cation_pi_unit": "knowledge_based_potential"
        }
      },
      "pdb_redo_model": {
        "density_fit": {
          "real_space_Rfactor": 0.155,
          "real_space_correlation": 0.917,
          "EDIAm_density_fit": 0.222,
          "OPIA_density_coverage": 23.529
        },
        "heat_of_formation": {
          "energy": -124.544,
          "energy_unit": "kJ/mol"
        },
        "interactions": {
          "bumps_count": 16.0,
          "H_bonds_count": 3.0,
          "H_bonds_strength": -61.3,
          "H_bonds_unit": "kJ/mol",
          "hydrophobic_count": 18.0,
          "hydrophobic_strength": 11.554,
          "hydrophobic_unit": "knowledge_based_potential",
          "pi_pi_count": 0,
          "pi_pi_strength": null,
          "pi_pi_unit": "knowledge_based_potential",
          "cation_pi_count": 0,
          "cation_pi_strength": null,
          "cation_pi_unit": "knowledge_based_potential"
        }
      }
    }
  ]
}