{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-10T16:20:20.234Z",
  "specimen": {
    "number": 11,
    "sequence": "MKWVTFISLLLLFSSAYS",
    "sequence_length": 18,
    "status": "complete",
    "wallet": "7xKpAbCdEfGhIjKlMnOpQrStUvWxYz1234567nQ2",
    "amount_sol": 0.025,
    "tx_hash": "TEST_8b65367b99b1ad9db890c7c4ee151080",
    "created_at": "2026-06-02T13:50:37.809928+00:00",
    "completed_at": "2026-06-01T00:00:00+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/d1ad606d-5bcf-4295-813a-00897c80ca26.pdb",
    "helix_pct": 89,
    "sheet_pct": 0,
    "loop_pct": 11
  },
  "triage": {
    "models": {
      "fold_model": {
        "name": "ESMFold",
        "version": "esmatlas-esmfold-v1+fixture"
      },
      "triage_model": {
        "name": "PEPFOLD heuristic triage",
        "version": "pepfold-triage-v1"
      },
      "comment_model": {
        "name": "Claude",
        "version": "claude-opus-4-7"
      }
    },
    "run_id": "run_be20d2f75c9348579fa3c742ba5e957e",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.009,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1+fixture"
        },
        "confidence": 0.78,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0,
          0.064
        ],
        "not_enough_confidence": false
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 0.463,
        "source": {
          "model": "PEPFOLD structure heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.78,
        "evidence_note": "estimated from loop proportion and low-confidence structure regions",
        "confidence_band": [
          0.408,
          0.518
        ],
        "not_enough_confidence": false
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.469,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.74,
        "evidence_note": "hydrophobic burden, aromatic burden, charge, and long hydrophobic runs",
        "confidence_band": [
          0.404,
          0.534
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.667,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.627,
          0.707
        ],
        "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": 0.43,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.74,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.365,
          0.495
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.45,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.74,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.385,
          0.515
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-02T13:50:40.526392+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 18,
    "synthesis_hints": [],
    "motif_liabilities": [
      "contains methionine; oxidation sensitivity possible",
      "long hydrophobic run may increase aggregation risk"
    ],
    "developability_flags": [
      {
        "flag": "low_fold_confidence",
        "reason": "structure confidence is limited",
        "severity": "medium"
      }
    ],
    "low_confidence_reasons": [
      "Fold confidence below 0.45; treat structural metrics as directional."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 18,
      "sequence_sha256": "7d5253f399a813ea6d69a60f7358dbaee80cc3e46be43805f81eb76ce4bd0380"
    },
    "output": {
      "report_sha256": "555e063a46ff11aa054e9b9f38c2dcb2f0ea8fdddc7b9669ea0573cabb17fab9"
    },
    "run_id": "run_be20d2f75c9348579fa3c742ba5e957e",
    "timestamp": "2026-06-02T13:50:40.526512+00:00",
    "pipeline_versions": {
      "pep_model_version": "claude-opus-4-7",
      "fold_model_version": "esmatlas-esmfold-v1+fixture",
      "triage_model_version": "pepfold-triage-v1",
      "secondary_structure_source": "dssp"
    }
  },
  "attestation": null,
  "next_experiments": {
    "engine": "pepfold-recs-v1",
    "recommendations": [
      {
        "id": "liability_redesign",
        "technique": "LIABILITY REDESIGN ROUND",
        "rationale": "redesign to remove the flagged motif(s) before going wet-lab: contains methionine; oxidation sensitivity possible, long hydrophobic run may increase aggregation risk. minimal substitutions usually suffice (e.g. N→Q for deamidation hotspots, M→L for met oxidation).",
        "evidence": "2 motif liability flag(s) in the sequence",
        "turnaround_days": [
          0,
          1
        ],
        "tier": "in_silico_only"
      },
      {
        "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 1% (model is uncertain)",
        "turnaround_days": [
          1,
          3
        ],
        "tier": "biophysical_validation"
      },
      {
        "id": "serum_stability",
        "technique": "SERUM STABILITY + SOLUBILITY CURVE",
        "rationale": "track peptide concentration in 100% human serum over 0/1/4/24h; in parallel run a solubility titration in PBS. tells you whether the peptide survives long enough to act.",
        "evidence": "hydrophobic_burden 67% (high)",
        "turnaround_days": [
          3,
          7
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "89% helix, signal-peptide vibes. hydrophobic as hell.",
  "tweet": null
}