{
  "assessment": {
    "all_16_mappings_completed": true,
    "all_8_carboxylate_labelings_completed_per_mapping": true,
    "all_charge_sums_within_0_01e_tolerance_of_formal_minus_3": true,
    "clinical_use": false,
    "completed_variant_run_count": 128,
    "full_insulin_topology_or_openmm_system_created": false,
    "limits": [
      "The compared coordinate candidate is publisher-supplied and model-built; the source-to-coordinate atom assignment remains ambiguous.",
      "The B29 endpoint is an NH2 cap rather than the protein-bound LysB29 NZ residue environment, so junction charges remain provisional.",
      "Antechamber/parmchk2 outputs are candidate assignments; high-penalty terms and charge reconciliation still require expert review.",
      "The PheB1 junction, insulin termini, cross-boundary terms, full topology, solvent, target complex, MD, affinity, and clinical inference are outside this audit."
    ],
    "maximum_heavy_atom_charge_range_by_pdb_serial_e": 0.0034999999999999892,
    "md_run": false,
    "net_charge_residual_e_range": [
      0.002998999999999974,
      0.003995000000000193
    ],
    "one_frcmod_hash_across_all_128_runs": true,
    "one_mol2_hash_per_mapping_across_eight_resonance_labelings": true,
    "partial_charge_sum_e_range": [
      -2.997001,
      -2.996005
    ],
    "pdb_serial_count_with_charge_or_type_variation": 19,
    "pdb_serial_count_with_gaff2_atom_type_variation": 0,
    "pdb_serials_with_charge_or_type_variation": [
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": 0.0287,
        "minimum_partial_charge_e": 0.0282,
        "observation_count": 128,
        "partial_charge_range_e": 0.0005000000000000004,
        "pdb_serial": 859,
        "source_map_ids_seen": [
          76,
          77
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": 0.0287,
        "minimum_partial_charge_e": 0.0282,
        "observation_count": 128,
        "partial_charge_range_e": 0.0005000000000000004,
        "pdb_serial": 861,
        "source_map_ids_seen": [
          76,
          77
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": -0.0151,
        "minimum_partial_charge_e": -0.0161,
        "observation_count": 128,
        "partial_charge_range_e": 0.0009999999999999992,
        "pdb_serial": 865,
        "source_map_ids_seen": [
          31
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": 0.1108,
        "minimum_partial_charge_e": 0.1073,
        "observation_count": 128,
        "partial_charge_range_e": 0.0034999999999999892,
        "pdb_serial": 873,
        "source_map_ids_seen": [
          37,
          47
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": 0.1108,
        "minimum_partial_charge_e": 0.1073,
        "observation_count": 128,
        "partial_charge_range_e": 0.0034999999999999892,
        "pdb_serial": 874,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": 0.1048,
        "minimum_partial_charge_e": 0.1038,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 875,
        "source_map_ids_seen": [
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          75
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c3"
        ],
        "maximum_partial_charge_e": 0.1048,
        "minimum_partial_charge_e": 0.1038,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 876,
        "source_map_ids_seen": [
          59,
          75
        ]
      },
      {
        "element_set": [
          "N"
        ],
        "gaff2_atom_type_set": [
          "ns"
        ],
        "maximum_partial_charge_e": -0.2639,
        "minimum_partial_charge_e": -0.2649,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 881,
        "source_map_ids_seen": [
          66
        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c"
        ],
        "maximum_partial_charge_e": 0.5936,
        "minimum_partial_charge_e": 0.5926,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 886,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "c"
        ],
        "maximum_partial_charge_e": 0.5936,
        "minimum_partial_charge_e": 0.5926,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 888,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
          "N"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.2649,
        "minimum_partial_charge_e": -0.2659,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 889,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
          "N"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.2649,
        "minimum_partial_charge_e": -0.2659,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 891,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.1303,
        "minimum_partial_charge_e": -0.1323,
        "observation_count": 128,
        "partial_charge_range_e": 0.0020000000000000018,
        "pdb_serial": 895,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0223,
        "minimum_partial_charge_e": -0.0233,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 896,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.1303,
        "minimum_partial_charge_e": -0.1323,
        "observation_count": 128,
        "partial_charge_range_e": 0.0020000000000000018,
        "pdb_serial": 897,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.1323,
        "minimum_partial_charge_e": -0.1333,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 901,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.1323,
        "minimum_partial_charge_e": -0.1333,
        "observation_count": 128,
        "partial_charge_range_e": 0.0010000000000000009,
        "pdb_serial": 903,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0513,
        "minimum_partial_charge_e": -0.0518,
        "observation_count": 128,
        "partial_charge_range_e": 0.0005000000000000004,
        "pdb_serial": 904,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0513,
        "minimum_partial_charge_e": -0.0518,
        "observation_count": 128,
        "partial_charge_range_e": 0.0005000000000000004,
        "pdb_serial": 906,
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        ]
      }
    ],
    "physical_atom_charge_comparison": [
      {
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        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.247,
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        "partial_charge_range_e": 0.0,
        "pdb_serial": 480,
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      },
      {
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        "maximum_partial_charge_e": -0.322,
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        "partial_charge_range_e": 0.0,
        "pdb_serial": 494,
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      },
      {
        "element_set": [
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        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.3358,
        "minimum_partial_charge_e": -0.3358,
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        "partial_charge_range_e": 0.0,
        "pdb_serial": 495,
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": 0.5134,
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        "partial_charge_range_e": 0.0,
        "pdb_serial": 496,
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      },
      {
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        ],
        "maximum_partial_charge_e": 0.6901,
        "minimum_partial_charge_e": 0.6901,
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        "partial_charge_range_e": 0.0,
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      },
      {
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        ],
        "maximum_partial_charge_e": 0.2254,
        "minimum_partial_charge_e": 0.2254,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 498,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": 0.2196,
        "minimum_partial_charge_e": 0.2196,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 499,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.3516,
        "minimum_partial_charge_e": -0.3516,
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        "partial_charge_range_e": 0.0,
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      },
      {
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        "maximum_partial_charge_e": -0.0597,
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        "maximum_partial_charge_e": -0.0304,
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        "partial_charge_range_e": 0.0,
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      },
      {
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        "maximum_partial_charge_e": -0.642,
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      },
      {
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        "maximum_partial_charge_e": -0.4249,
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        "partial_charge_range_e": 0.0,
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      },
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        "partial_charge_range_e": 0.0,
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      },
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        ],
        "maximum_partial_charge_e": -0.0187,
        "minimum_partial_charge_e": -0.0187,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 506,
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": 0.1043,
        "minimum_partial_charge_e": 0.1043,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 832,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": 0.1253,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 833,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        ],
        "maximum_partial_charge_e": -0.0861,
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        "partial_charge_range_e": 0.0,
        "pdb_serial": 834,
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0861,
        "minimum_partial_charge_e": -0.0861,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 835,
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0721,
        "minimum_partial_charge_e": -0.0721,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 836,
        "source_map_ids_seen": [
          41,
          51
        ]
      },
      {
        "element_set": [
          "N"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0721,
        "minimum_partial_charge_e": -0.0721,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 837,
        "source_map_ids_seen": [
          41,
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        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
          "ca"
        ],
        "maximum_partial_charge_e": -0.082,
        "minimum_partial_charge_e": -0.082,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 838,
        "source_map_ids_seen": [
          15,
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        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.082,
        "minimum_partial_charge_e": -0.082,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 839,
        "source_map_ids_seen": [
          15,
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        ]
      },
      {
        "element_set": [
          "C"
        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.0691,
        "minimum_partial_charge_e": -0.0691,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 840,
        "source_map_ids_seen": [
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        ]
      },
      {
        "element_set": [
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        "maximum_partial_charge_e": -0.0691,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 841,
        "source_map_ids_seen": [
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      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        "maximum_partial_charge_e": -0.0445,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 842,
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      },
      {
        "element_set": [
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        "maximum_partial_charge_e": -0.0445,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 843,
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      },
      {
        "element_set": [
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        "maximum_partial_charge_e": -0.1359,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 844,
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        "maximum_partial_charge_e": -0.1359,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 845,
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      },
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        "maximum_partial_charge_e": -0.1229,
        "minimum_partial_charge_e": -0.1229,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 846,
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        ]
      },
      {
        "element_set": [
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        ],
        "gaff2_atom_type_set": [
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        ],
        "maximum_partial_charge_e": -0.1229,
        "minimum_partial_charge_e": -0.1229,
        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 847,
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      },
      {
        "element_set": [
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        "maximum_partial_charge_e": -0.125,
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        "observation_count": 128,
        "partial_charge_range_e": 0.0,
        "pdb_serial": 848,
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      },
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      "records_with_penalty_score_at_least_20_total_across_variants": 16,
      "report_path": "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_16/report.json",
      "report_sha256": "5b3038ee5d01ff0fe7d89d977a9a8e3aa7a7f171412b6057b9822efc4a14e13a",
      "unique_frcmod_sha256": [
        "a1d1250a4dd58612c18fadcdb01fa25d53351051c2046a6bad81507c8920fa33"
      ],
      "unique_frcmod_sha256_count_within_mapping": 1,
      "unique_mol2_sha256": [
        "dd1f11e2e069725379ca2ad7b901249315b28d277652ed7edf885e6a2e4fbc91"
      ],
      "unique_mol2_sha256_count_within_mapping": 1
    }
  ],
  "method": {
    "carboxylate_labelings_per_mapping_expected": 8,
    "comparison_basis": "Heavy-atom charges and GAFF2 types are grouped by physical PDB serial using each report's explicit source-map-to-serial mapping.",
    "mapping_count_expected": 16,
    "max_concurrent_mapping_processes": 4,
    "parameterization_processes": "AmberTools 26 Antechamber AM1-BCC/GAFF2 plus parmchk2; each mapping runs in an isolated child process and temporary calculation directories.",
    "pdb_or_source_coordinates_modified": false
  },
  "purpose": "Compare the isolated B29 GAFF2/AM1-BCC candidate output across all exact active/open coordinate embeddings and all eight carboxylate Lewis labelings.",
  "runs": [
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        "0",
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        "data/nnc2215-b29-gaff2-pilot.json",
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        "1800"
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        "1",
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        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_02",
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        "2",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_03",
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        "--output-dir",
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        "7",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_08",
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      "driver_log_path": "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_08.driver.log",
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        "8",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_09",
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        "--timeout-seconds",
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      "driver_log_path": "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_09.driver.log",
      "driver_log_sha256": "ced5559e15a379ef8a5556f215baf7176024d18db4ce31a8b2b01d86144fe333",
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    {
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        "9",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_10",
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        "--timeout-seconds",
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      "driver_log_path": "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_12.driver.log",
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        "12",
        "--output-dir",
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      "driver_log_path": "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_13.driver.log",
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    {
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        "13",
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        "14",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_15",
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    {
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        "python",
        "audit_nnc2215_ambertools_parameterization_pilot.py",
        "--mapping-index",
        "15",
        "--output-dir",
        "data/nnc2215-b29-gaff2-mapping-sensitivity/mapping_16",
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  "schema": "dia-health-one.nnc2215-b29-gaff2-mapping-sensitivity.v1",
  "status": "MAPPING_SENSITIVITY_ONLY; COMPLETE_CONJUGATE_FORCE_FIELD_NOT_VALIDATED"
}
