{
  "schema_version": 1,
  "status": "PASS_WITH_DECLARED_WARNING",
  "checks": [
    {
      "path": "work/receptor/abcg2_wt_clean.pdb",
      "sha256": "096b8a625b0c65be12fe63ce1673ccb253c90723a1e15fb9fb10b8fc3b121550",
      "status": "PASS",
      "atom_count": 5087,
      "residue_count": 655
    },
    {
      "path": "work/receptor/abcg2_q141k_clean.pdb",
      "sha256": "990357ff094bd62df696d0e28d0cd339b78729a9ed041b6710fdc8544cddda2a",
      "status": "PASS",
      "atom_count": 5087,
      "residue_count": 655
    },
    {
      "path": "work/receptor/abcg2_wt.pdbqt",
      "sha256": "4bb42d9a60111e126891ef533e69021d3281aed1e206226ac5c8ed6da519f038",
      "status": "PASS",
      "atom_count": 6190,
      "residue_count": 655
    },
    {
      "path": "work/receptor/abcg2_q141k.pdbqt",
      "sha256": "85addabbb1366fbc075ff7271cdcc0020fb80f500852f1dacce77160abf675f7",
      "status": "PASS",
      "atom_count": 6190,
      "residue_count": 655
    },
    {
      "path": "work/receptor/boxes.json",
      "sha256": "7f57f9dc6c36d2d4b77c19dbbd08712b1f48ca17e7b27fabf85f7141f91e8d5f",
      "status": "PASS"
    }
  ],
  "residue_141": {
    "clean_wt": {
      "resname": "GLN",
      "atoms": [
        "C",
        "CA",
        "CB",
        "CD",
        "CG",
        "N",
        "NE2",
        "O",
        "OE1"
      ]
    },
    "clean_q141k": {
      "resname": "LYS",
      "atoms": [
        "C",
        "CA",
        "CB",
        "CD",
        "CE",
        "CG",
        "N",
        "NZ",
        "O"
      ]
    },
    "pdbqt_wt": {
      "resname": "GLN",
      "atoms": [
        "C",
        "CA",
        "CB",
        "CD",
        "CG",
        "H",
        "H",
        "H",
        "N",
        "NE2",
        "O",
        "OE1"
      ]
    },
    "pdbqt_q141k": {
      "resname": "LYS",
      "atoms": [
        "C",
        "CA",
        "CB",
        "CD",
        "CE",
        "CG",
        "H",
        "H",
        "H",
        "N",
        "NZ",
        "O"
      ]
    }
  },
  "clean_structure_difference_scope": "all non-residue-141 ATOM records are byte-identical",
  "pdbqt_nonstandard_residues": {
    "pdbqt_wt": [
      "A:655:UNK"
    ],
    "pdbqt_q141k": [
      "A:655:UNK"
    ]
  },
  "declared_warning": "Open Babel renamed terminal SER655 to UNK symmetrically in WT and Q141K PDBQT files.",
  "boxes": {
    "fold_site_center": [
      1.089,
      12.029,
      10.327
    ],
    "transport_site_center": [
      -21.76,
      -11.112,
      12.754
    ],
    "fold_size": [
      22.0,
      22.0,
      22.0
    ],
    "transport_size": [
      22.0,
      22.0,
      22.0
    ],
    "center_separation_A": 32.61
  }
}