{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-08-05T04:36:17.514Z",
  "specimen": {
    "number": 475,
    "sequence": "QREKKSGCKCSGIAQNDEIAGSKAAWLAQTREGATQTQAGSQDLALVPRMQFQQIPGPNN",
    "sequence_length": 60,
    "status": "complete",
    "wallet": "9euVsSWvDLPNPVsRqc7qLwdMzApQzC4A8NnpjYpzUCoS",
    "amount_sol": 0,
    "tx_hash": "WKY46Bkryuk6X7yyRAERUCT5UprbVy6YRcWsJHCvWX2ZLTMyWkuPVguTzG1ERaPvXKnREJR4c6BnsTNgqVBdfsZ",
    "created_at": "2026-06-24T13:43:39.892124+00:00",
    "completed_at": "2026-06-24T14:11:46.501899+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/b4c7a51f-50bf-426a-87ab-83ef297c639c.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_bfa0e1d9c30a49bf8a93d75f0f10428b",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.482,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.362,
          0.602
        ],
        "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": 0.285,
        "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": [
          0.175,
          0.395
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.3,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.26,
          0.34
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.033,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0,
          0.073
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.238,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.128,
          0.348
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.407,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.297,
          0.517
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-24T14:10:25.247073+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 60,
    "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": "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."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 60,
      "sequence_sha256": "70bebe881972b84320a1f01f5dd6e7fc0d7b88ad621336f2ebd543dad4928a2d"
    },
    "output": {
      "report_sha256": "b1746a248359eee941166671fb2b682cee650b8c3c06989e4a0d0925a0e15e9c"
    },
    "run_id": "run_bfa0e1d9c30a49bf8a93d75f0f10428b",
    "timestamp": "2026-06-24T14:10:25.247169+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": "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 48% (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": "60 residues of pure loop. no structure at all, just a long floppy string drifting through space. lots of glutamines and alanines, nothing committing to a shape. reads like an intrinsically disordered region that escaped its protein.",
  "tweet": {
    "id": "2069785556851310622",
    "url": "https://x.com/pepfoldagent/status/2069785556851310622"
  }
}