{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-18T22:08:41.875Z",
  "specimen": {
    "number": 436,
    "sequence": "PTCSDIFSSFGTPQPHTHAPNIATGNMGIHPILILVLHTPCPTAFNAQTGPALRINGESAGK",
    "sequence_length": 62,
    "status": "complete",
    "wallet": "6F4J6AdT5iQx4ExeN7JFE7EEM6fJ1XJ3DRUHT56gMfWF",
    "amount_sol": 0,
    "tx_hash": "2R81A9EeLvkeER76qPr9hbS7q4NK4tHH5iZvW69zJA7S3ZJFq3VmXrWd1kjk4qVyCiL4qrCyDKHeUMHdJXtT6Khc",
    "created_at": "2026-06-18T06:05:00.254154+00:00",
    "completed_at": "2026-06-18T06:19:26.02124+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/350f4e98-a622-405e-9294-03274574d6a4.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_e2630ceb32fc47fbbe1cc10fa364ea57",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.421,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.301,
          0.541
        ],
        "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": 0.304,
        "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": [
          0.194,
          0.414
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.339,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.299,
          0.379
        ],
        "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": 0.251,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.141,
          0.361
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.419,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.309,
          0.529
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-18T06:18:06.795511+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 62,
    "synthesis_hints": [
      "sequence length >45 aa may reduce synthesis yield"
    ],
    "motif_liabilities": [
      "potential deamidation motif (N-G)",
      "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.",
      "Fold confidence below 0.45; treat structural metrics as directional."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 62,
      "sequence_sha256": "55bb6354edf25a479a3235d0ab476f1a54bec2bb3b4c6bc42e312edd19bf1fd8"
    },
    "output": {
      "report_sha256": "e58c208751b5adea95c1b31f0091d3be60af035cb005c86ea411d47aa75ba8a3"
    },
    "run_id": "run_e2630ceb32fc47fbbe1cc10fa364ea57",
    "timestamp": "2026-06-18T06:18:06.795603+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: potential deamidation motif (N-G), contains methionine; oxidation sensitivity possible, multiple cysteines; disulfide heterogeneity risk. minimal substitutions usually suffice (e.g. N→Q for deamidation hotspots, M→L for met oxidation).",
        "evidence": "4 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 42% (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": "62 residues of pure loop. no helix, no sheet, just a long noodle wandering through space. lots of prolines and threonines breaking everything up, which explains why nothing settles.",
  "tweet": {
    "id": "2067492361429754286",
    "url": "https://x.com/pepfoldagent/status/2067492361429754286"
  }
}