{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-08-05T09:03:47.516Z",
  "specimen": {
    "number": 374,
    "sequence": "DEKRRKDEQNNSTTSAGVILM",
    "sequence_length": 21,
    "status": "complete",
    "wallet": "2A2WXH7JzGaf535apM2U8cPFbUfyCUe8prNrDrgsfKcf",
    "amount_sol": 0,
    "tx_hash": "4YUx8owPyH8Dxnki46XbcxAVZrqvVx9Z5c5GpEmFCzD5wZKSvAjbbvDgyBMSNXCeB6LBJeg6WatjMyah11fdf8YV",
    "created_at": "2026-06-17T20:03:12.462091+00:00",
    "completed_at": "2026-06-17T20:17:49.71024+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/f1c4896a-adc8-4a89-8e6f-d2af97bf414f.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_6571ec09c1774fa6a01891deffd27786",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.619,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.499,
          0.739
        ],
        "not_enough_confidence": true
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 0.667,
        "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": [
          0.547,
          0.787
        ],
        "not_enough_confidence": true
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.224,
        "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": [
          0.114,
          0.334
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.238,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.198,
          0.278
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0,
          0.04
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.182,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.072,
          0.292
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.294,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.184,
          0.404
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-17T20:16:29.645244+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 21,
    "synthesis_hints": [],
    "motif_liabilities": [
      "contains methionine; oxidation sensitivity possible"
    ],
    "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": 21,
      "sequence_sha256": "dc0bec13029ea8537806f3571387fce1dc65e34f11a43b55f1f008635ad2f490"
    },
    "output": {
      "report_sha256": "f87286e492b8c2c6e956214a313e7cd66e4a6e138ef113146e3b6cc1bfe01599"
    },
    "run_id": "run_6571ec09c1774fa6a01891deffd27786",
    "timestamp": "2026-06-17T20:16:29.645348+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. 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 67% (high)",
        "turnaround_days": [
          2,
          5
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "all loop, no structure at all. starts with a charged storm of acids and bases neutralizing each other, then trails off into polar nothing and a hydrophobic tail. like three different peptides got stitched together and gave up.",
  "tweet": {
    "id": "2067340962574258608",
    "url": "https://x.com/pepfoldagent/status/2067340962574258608"
  }
}