{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-06-19T00:42:23.125Z",
  "specimen": {
    "number": 302,
    "sequence": "IIDPGNMIEDVSGNDGLARETLIADGTAIAMPIKTGVSYNIRLVAVPWITGY",
    "sequence_length": 52,
    "status": "complete",
    "wallet": "6McZtdQCZFqbAY1bRJT2zXznSXjtQm69WEBkSUPMGpoX",
    "amount_sol": 0,
    "tx_hash": "32wUDvLLwQgvKc8NhfCfAaCeZwETmq7MBwJ5nBUqVJvxKwkVyh6HNGeXU5dCVNDbFXo2sLTJaRiwjxYJ5g4T5ANT",
    "created_at": "2026-06-17T16:16:00.545818+00:00",
    "completed_at": "2026-06-17T16:24:45.144784+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/fea625ff-5089-4109-ab79-0a55526cfe15.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_f17117ec2d654a039aa01473a47fba38",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.446,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.326,
          0.566
        ],
        "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": 0.376,
        "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": [
          0.266,
          0.486
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.481,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.441,
          0.521
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0.058,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0.018,
          0.098
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.335,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.225,
          0.445
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.482,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.372,
          0.592
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-17T16:23:25.286008+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 52,
    "synthesis_hints": [
      "sequence length >45 aa may reduce synthesis yield"
    ],
    "motif_liabilities": [
      "potential isomerization motif (D-G)",
      "contains methionine; oxidation sensitivity possible"
    ],
    "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": 52,
      "sequence_sha256": "4e382559bea6b0779974b173bb0b017cb5280da53f20ea4ebf7beb194d537db1"
    },
    "output": {
      "report_sha256": "1a6f6c95a79b766c15c3337c133b95f0eaa28feb1e5d580a69d68108408642d4"
    },
    "run_id": "run_f17117ec2d654a039aa01473a47fba38",
    "timestamp": "2026-06-17T16:23:25.286103+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. minimal substitutions usually suffice (e.g. N→Q for deamidation hotspots, M→L for met oxidation).",
        "evidence": "2 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 45% (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": "52 residues and not a single ordered element. pure loop, completely floppy, nothing wants to commit. feels like an intrinsically disordered region that escaped its protein and is just wandering around.",
  "tweet": {
    "id": "2067282307044770298",
    "url": "https://x.com/pepfoldagent/status/2067282307044770298"
  }
}