{
  "title": "SIGMA Co-Fold Evidence: MCL-1 / OpenFold3 / 5FDR",
  "samples": [
    {
      "sample": 1,
      "of3_rank_score": 0.4383,
      "sigma_cofold": 0.9643,
      "sigma_h1": 1,
      "sigma_h1_stable": true,
      "sigma_backbone": 0.9799,
      "sigma_iface_geo": 0.9516,
      "sigma_iface_suf": 1.0,
      "sigma_contact_density": 6.143,
      "chain_rmsd": 1.051,
      "contact_jaccard": 0.506,
      "of3_rank": 4,
      "sigma_rank": 2,
      "rmsd_rank": 1,
      "contact_rank": 1,
      "diagnosis": "H1 obstruction; best experimental contact match"
    },
    {
      "sample": 2,
      "of3_rank_score": 0.4933,
      "sigma_cofold": 0.9489,
      "sigma_h1": 1,
      "sigma_h1_stable": true,
      "sigma_backbone": 0.9791,
      "sigma_iface_geo": 0.9423,
      "sigma_iface_suf": 0.9556,
      "sigma_contact_density": 5.162,
      "chain_rmsd": 1.14,
      "contact_jaccard": 0.33,
      "of3_rank": 2,
      "sigma_rank": 3,
      "rmsd_rank": 5,
      "contact_rank": 4,
      "diagnosis": "H1 obstruction"
    },
    {
      "sample": 3,
      "of3_rank_score": 0.4001,
      "sigma_cofold": 0.9439,
      "sigma_h1": 1,
      "sigma_h1_stable": true,
      "sigma_backbone": 0.9733,
      "sigma_iface_geo": 0.9245,
      "sigma_iface_suf": 0.9567,
      "sigma_contact_density": 4.505,
      "chain_rmsd": 1.052,
      "contact_jaccard": 0.387,
      "of3_rank": 5,
      "sigma_rank": 4,
      "rmsd_rank": 2,
      "contact_rank": 3,
      "diagnosis": "H1 obstruction"
    },
    {
      "sample": 4,
      "of3_rank_score": 0.4614,
      "sigma_cofold": 0.9786,
      "sigma_h1": 0,
      "sigma_h1_stable": true,
      "sigma_backbone": 0.9802,
      "sigma_iface_geo": 0.9615,
      "sigma_iface_suf": 0.9743,
      "sigma_contact_density": 3.219,
      "chain_rmsd": 1.074,
      "contact_jaccard": 0.257,
      "of3_rank": 3,
      "sigma_rank": 1,
      "rmsd_rank": 3,
      "contact_rank": 5,
      "diagnosis": "globally coherent (H1=0)"
    },
    {
      "sample": 5,
      "of3_rank_score": 0.5296,
      "sigma_cofold": 0.9195,
      "sigma_h1": 1,
      "sigma_h1_stable": true,
      "sigma_backbone": 0.9736,
      "sigma_iface_geo": 0.7374,
      "sigma_iface_suf": 1.0,
      "sigma_contact_density": 10.848,
      "chain_rmsd": 1.133,
      "contact_jaccard": 0.389,
      "of3_rank": 1,
      "sigma_rank": 5,
      "rmsd_rank": 4,
      "contact_rank": 2,
      "diagnosis": "H1 obstruction; interface geometry failure"
    }
  ],
  "experimental": {
    "sample": 0,
    "sigma_verdict": "REVIEW",
    "sigma_overall": 0.9851,
    "sigma_cofold": 0.9868,
    "sigma_backbone": 0.9559,
    "sigma_ramachandran": 1.0,
    "sigma_steric": 1.0,
    "sigma_interface_geo": 1.0,
    "sigma_interface_suf": 1.0,
    "sigma_contact_density": 5.307,
    "sigma_ligand_contacts": 934,
    "sigma_contact_residues": 85,
    "sigma_h1": 0,
    "sigma_h1_stable": true,
    "sigma_dirichlet": 21.6705,
    "sigma_coherence": 3.9e-05,
    "sigma_constraints_total": 4834,
    "sigma_constraints_violated": 223,
    "sigma_constraints_critical": 6,
    "sigma_obstructions": 26,
    "sigma_compute_ms": 7875.3,
    "sigma_receipt_id": "cofold_a6dbe97c07d18c33",
    "top_obstructions": [
      {
        "labels": [
          "AASP3",
          "AGLU4"
        ],
        "kind": "backbone_angle",
        "severity": 0.294,
        "region": "protein"
      },
      {
        "labels": [
          "ATHR27",
          "ALYS28",
          "AMET30"
        ],
        "kind": "omega_planarity",
        "severity": 0.371,
        "region": "protein"
      },
      {
        "labels": [
          "ATHR126"
        ],
        "kind": "backbone_angle",
        "severity": 0.163,
        "region": "protein"
      },
      {
        "labels": [
          "ATHR132",
          "ALYS133"
        ],
        "kind": "backbone_angle",
        "severity": 0.213,
        "region": "protein"
      },
      {
        "labels": [
          "AGLN140",
          "AGLY142",
          "AASP144"
        ],
        "kind": "omega_planarity",
        "severity": 0.311,
        "region": "protein"
      }
    ],
    "sample_label": "5FDR (experimental)"
  }
}