{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-18T22:08:08.671Z",
  "specimen": {
    "number": 433,
    "sequence": "MLKAPATQDSQITNQRDSHLLSAPLLNNCGEDGNNIYREVVFLCV",
    "sequence_length": 45,
    "status": "complete",
    "wallet": "CoE9qhxfGAQpZHCAEovADjn1hzjcAEmJ7SiJbKtPsmWY",
    "amount_sol": 0,
    "tx_hash": "2pCE72iAVgPvHJKrHQMttARTaynisff5toArGFiAvxdXiDe7msXfiXq1ogKYYxfqTmAMTFLBvLCv4KJQpVJQpG5T",
    "created_at": "2026-06-18T06:03:16.704371+00:00",
    "completed_at": "2026-06-18T06:14:48.221325+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/84c0d0ab-acb0-4777-bc98-f13756e1b01d.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_afe0c6454ed047e283820c972a1a3dd8",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.44,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.32,
          0.56
        ],
        "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": 0.326,
        "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": 0.378,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.338,
          0.418
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.044,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0.004,
          0.084
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.281,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.171,
          0.391
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.44,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.33,
          0.55
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-18T06:13:29.273816+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 45,
    "synthesis_hints": [],
    "motif_liabilities": [
      "potential isomerization motif (D-G)",
      "contains methionine; oxidation sensitivity possible",
      "multiple cysteines; disulfide heterogeneity 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": 45,
      "sequence_sha256": "3c353e68ff1c87e3dfbaab8e4976747527e0e57f53625c5395dd0245a488fe3b"
    },
    "output": {
      "report_sha256": "be234e40b5852d96293f8f8bc996532ae262fb1baec265e77a594cf320295aa5"
    },
    "run_id": "run_afe0c6454ed047e283820c972a1a3dd8",
    "timestamp": "2026-06-18T06:13:29.273919+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 isomerization motif (D-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": "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 44% (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": "45 residues of pure loop. no helix, no sheet, just a long floppy ribbon doing nothing in particular. composition is all over the place too, like the sequence never committed to a structural opinion.",
  "tweet": {
    "id": "2067491196361117830",
    "url": "https://x.com/pepfoldagent/status/2067491196361117830"
  }
}