{
  "receptor_atoms": {
    "protein": 1745,
    "heme": 43,
    "distal_water": 1
  },
  "AD8 (3CZY)": "copied (already in 1N45 frame)",
  "QC-308 (3TGM)": "copied (already in 1N45 frame)",
  "ME-344 docked into QC-308-expanded pocket (3TGM)": {
    "score": -9.43,
    "superposed_on": "3TGM.pdb",
    "n_ca": 214,
    "ca_rmsd": 0.509
  },
  "ME-344 docked into AD8-expanded pocket (3CZY)": {
    "score": -7.84,
    "superposed_on": "3CZY.pdb",
    "n_ca": 214,
    "ca_rmsd": 0.736
  },
  "ME-344 in the un-expanded 1N45 pocket (the clashing result)": {
    "score": -4.06,
    "superposed_on": "native (already 1N45)"
  },
  "ME-344 best blind-docking pose (CPR-interface artefact)": {
    "score": -7.83,
    "superposed_on": "native (already 1N45)"
  },
  "frame_checks": {
    "xtal_AD8_in1N45.pdb": {
      "n_atoms": 18,
      "centroid_d_Fe": 5.79
    },
    "xtal_QC308_in1N45.pdb": {
      "n_atoms": 22,
      "centroid_d_Fe": 6.73
    },
    "me344_in_3TGM.pdb": {
      "n_atoms": 26,
      "centroid_d_Fe": 6.87
    },
    "me344_in_3CZY.pdb": {
      "n_atoms": 26,
      "centroid_d_Fe": 6.46
    },
    "me344_in_1N45_unexpanded.pdb": {
      "n_atoms": 26,
      "centroid_d_Fe": 11.66
    },
    "me344_blind_1N45.pdb": {
      "n_atoms": 26,
      "centroid_d_Fe": 6.58
    },
    "ME344(3TGM) vs QC308 centroid offset": 0.41
  }
}