{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-18T23:26:06.583Z",
  "specimen": {
    "number": 304,
    "sequence": "QVVKITTPVGIAVLFETVQELADAVALEVQGMCSMLKYPQQLSGNEPFFRKCM",
    "sequence_length": 53,
    "status": "complete",
    "wallet": "CoE9qhxfGAQpZHCAEovADjn1hzjcAEmJ7SiJbKtPsmWY",
    "amount_sol": 0,
    "tx_hash": "31tnKSUPh15HQ7cMTjyoTT9Vi7PJtL1gLkYHG94XD5ygq3shxD7q9zAT69NikeNQnmHXDoezvwibmv7r7CFX7tt2",
    "created_at": "2026-06-17T16:17:11.368027+00:00",
    "completed_at": "2026-06-17T16:27:36.767121+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/7808ea7f-c762-4cc5-ad14-3bdb31592859.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_255c9c0ac5164d17921b013a59841ef0",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.628,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.508,
          0.748
        ],
        "not_enough_confidence": true
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 0.604,
        "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": [
          0.484,
          0.724
        ],
        "not_enough_confidence": true
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.326,
        "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": [
          0.216,
          0.436
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.472,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.432,
          0.512
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.019,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0,
          0.059
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.296,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.186,
          0.406
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.368,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.258,
          0.478
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-17T16:26:16.903075+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 53,
    "synthesis_hints": [
      "sequence length >45 aa may reduce synthesis yield"
    ],
    "motif_liabilities": [
      "contains methionine; oxidation sensitivity possible",
      "multiple cysteines; disulfide heterogeneity risk",
      "long hydrophobic run may increase aggregation risk"
    ],
    "developability_flags": [
      {
        "flag": "high_disorder_estimate",
        "reason": "predicted disorder is elevated",
        "severity": "medium"
      }
    ],
    "low_confidence_reasons": [
      "DSSP unavailable; secondary structure uses pLDDT fallback."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 53,
      "sequence_sha256": "71406ad2e70cab6b4ad053f514cb7ba6aa3cc7db1944156bfe333aeef12873d5"
    },
    "output": {
      "report_sha256": "9a9df251d77f75c5cf5547e8b3136d24cff924a6b452168fa6b76c3de74f17ed"
    },
    "run_id": "run_255c9c0ac5164d17921b013a59841ef0",
    "timestamp": "2026-06-17T16:26:16.903163+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": "liability_redesign",
        "technique": "LIABILITY REDESIGN ROUND",
        "rationale": "redesign to remove the flagged motif(s) before going wet-lab: contains methionine; oxidation sensitivity possible, multiple cysteines; disulfide heterogeneity risk, long hydrophobic run may increase aggregation risk. minimal substitutions usually suffice (e.g. N→Q for deamidation hotspots, M→L for met oxidation).",
        "evidence": "3 motif liability flag(s) in the sequence",
        "turnaround_days": [
          0,
          1
        ],
        "tier": "in_silico_only"
      },
      {
        "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 60% (high)",
        "turnaround_days": [
          2,
          5
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "53 residues and not a single ordered segment. all loop, completely floppy, like the fold gave up before it started. interesting amino acid mix though, plenty of hydrophobics that should be doing something but aren't.",
  "tweet": {
    "id": "2067283026921537542",
    "url": "https://x.com/pepfoldagent/status/2067283026921537542"
  }
}