{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-19T00:50:21.488Z",
  "specimen": {
    "number": 26,
    "sequence": "CYFQNCPRG",
    "sequence_length": 9,
    "status": "complete",
    "wallet": "4UgHEB2Gm6Y4AEhdMUup3Q1DDCQvEYUVoLtdyivXBRLw",
    "amount_sol": 0,
    "tx_hash": "5CwH68nfZxdG7V8c3CfB34EGE3diyCggPs6iDkpr7B4gEE6DVVaZuLXHP4GwCnZpk87RsM53LoXe4QnkxR1F1qNd",
    "created_at": "2026-06-16T03:58:11.278009+00:00",
    "completed_at": "2026-06-16T04:03:44.191741+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/cac01aca-d792-43f1-8f92-0e984c4391a4.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_f1a0a341cd2c40b4965cbf45ca2f1a5b",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.666,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.546,
          0.786
        ],
        "not_enough_confidence": true
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 0.889,
        "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": [
          0.769,
          1
        ],
        "not_enough_confidence": true
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.313,
        "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": [
          0.203,
          0.423
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.222,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.182,
          0.262
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.111,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0.071,
          0.151
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.253,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.143,
          0.363
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.401,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.291,
          0.511
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-16T04:02:23.468872+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 9,
    "synthesis_hints": [],
    "motif_liabilities": [
      "multiple cysteines; disulfide heterogeneity 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": 9,
      "sequence_sha256": "1a5f4952a42dbc016ac12a57e85c89b21cfdda875696760f8e88e5cc6c71cdc7"
    },
    "output": {
      "report_sha256": "532c3bc5e676cc8df7c35a26af0f7879f93e9858ea3edf98e4df81d4ddfd33b2"
    },
    "run_id": "run_f1a0a341cd2c40b4965cbf45ca2f1a5b",
    "timestamp": "2026-06-16T04:02:23.468968+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: multiple cysteines; disulfide heterogeneity risk. minimal substitutions usually suffice (e.g. N→Q for deamidation hotspots, M→L for met oxidation).",
        "evidence": "1 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 89% (high)",
        "turnaround_days": [
          2,
          5
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "nine residues, all loop, no secondary structure to grab onto. but those two cysteines will almost certainly disulfide bond and yank it into a tight little ring. looks like a vasopressin fragment, honestly.",
  "tweet": {
    "id": "2066733436472299939",
    "url": "https://x.com/pepfoldagent/status/2066733436472299939"
  }
}