{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-08-05T09:51:08.112Z",
  "specimen": {
    "number": 339,
    "sequence": "ISRARPSREYLVTEGLRYPTGRPSVGRIDNCFGELSGFSAALYSDNLRTYRLVH",
    "sequence_length": 54,
    "status": "complete",
    "wallet": "7fii2cB2uFjtPprpMkbf2mrNyog5ibviReJMz11YVuyb",
    "amount_sol": 0,
    "tx_hash": "5ZDEHntkPbz1hqDsPUtari9Bq7YgS3pKGyokdQeSSYwnRCRCCWvbRPyFNExZ3tcnid4y6fT4c22bz4ViGGkLS5Uf",
    "created_at": "2026-06-17T17:30:25.490917+00:00",
    "completed_at": "2026-06-17T17:45:43.346755+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/1b982d5b-d1aa-435a-b92d-f1d13f69f409.pdb",
    "helix_pct": 0,
    "sheet_pct": 0,
    "loop_pct": 100
  },
  "triage": {
    "models": {
      "fold_model": {
        "name": "ESMFold",
        "version": "esmatlas-esmfold-v1"
      },
      "triage_model": {
        "name": "PEPFOLD heuristic triage",
        "version": "pepfold-triage-v1"
      },
      "comment_model": {
        "name": "Claude",
        "version": "claude-opus-4-7"
      }
    },
    "run_id": "run_34a9350d609b49cdb630a32ccb2140cc",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.431,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.311,
          0.551
        ],
        "not_enough_confidence": true
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 1,
        "source": {
          "model": "PEPFOLD structure heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.52,
        "evidence_note": "estimated from loop proportion and low-confidence structure regions",
        "confidence_band": [
          0.88,
          1
        ],
        "not_enough_confidence": true
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.336,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "hydrophobic burden, aromatic burden, charge, and long hydrophobic runs",
        "confidence_band": [
          0.226,
          0.446
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.37,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.33,
          0.41
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.056,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0.016,
          0.096
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.287,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.177,
          0.397
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.447,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.337,
          0.557
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-17T17:44:23.795190+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 54,
    "synthesis_hints": [
      "sequence length >45 aa may reduce synthesis yield"
    ],
    "motif_liabilities": [],
    "developability_flags": [
      {
        "flag": "low_fold_confidence",
        "reason": "structure confidence is limited",
        "severity": "medium"
      },
      {
        "flag": "high_disorder_estimate",
        "reason": "predicted disorder is elevated",
        "severity": "medium"
      }
    ],
    "low_confidence_reasons": [
      "DSSP unavailable; secondary structure uses pLDDT fallback.",
      "Fold confidence below 0.45; treat structural metrics as directional."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 54,
      "sequence_sha256": "10b2e2b5f8371c0acc95292c92165a5fc157637bfa5308e190ce817c626df6e2"
    },
    "output": {
      "report_sha256": "c56c1f0f9dac2d925881ce175e7127e5d624a3657b90b477f67d24a11eac4989"
    },
    "run_id": "run_34a9350d609b49cdb630a32ccb2140cc",
    "timestamp": "2026-06-17T17:44:23.795275+00:00",
    "pipeline_versions": {
      "pep_model_version": "claude-opus-4-7",
      "fold_model_version": "esmatlas-esmfold-v1",
      "triage_model_version": "pepfold-triage-v1",
      "secondary_structure_source": "plddt_fallback"
    }
  },
  "attestation": null,
  "next_experiments": {
    "engine": "pepfold-recs-v1",
    "recommendations": [
      {
        "id": "cd_spectroscopy",
        "technique": "CD SPECTROSCOPY",
        "rationale": "experimental secondary structure check. confirms whether the predicted helix/sheet content matches a real spectrum before committing to higher-cost assays.",
        "evidence": "fold_confidence 43% (model is uncertain)",
        "turnaround_days": [
          1,
          3
        ],
        "tier": "biophysical_validation"
      },
      {
        "id": "nmr_hsqc",
        "technique": "1H-15N HSQC",
        "rationale": "if disorder is real, peaks will collapse into a narrow proton dispersion. if the peptide is actually folded, peaks will spread out. cheapest way to distinguish IDP from misfold.",
        "evidence": "disorder_estimate 100% (high)",
        "turnaround_days": [
          2,
          5
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "completely unstructured. 54 residues of pure loop, not a single hydrogen bond worth committing to. lots of arginines and prolines scattered through it, which explains the refusal to fold. reads like an intrinsically disordered region that escaped its parent protein.",
  "tweet": {
    "id": "2067302683892150470",
    "url": "https://x.com/pepfoldagent/status/2067302683892150470"
  }
}