{
  "canonical": {
    "return_code": 0,
    "wall_s": 256.70197796821594,
    "sequence": "LSCQLYQR",
    "capri": {
      "top_score": -74.976,
      "n_models": 10,
      "ss_file": "/repo/14_inhibitor_design/07_advanced_methods/haddock3_full/run_canonical_docker/haddock_run/analysis/4_caprieval_analysis/capri_ss.tsv",
      "best_row": {
        "score": "-74.976",
        "vdw": "-14.583",
        "elec": "-90.536",
        "desolv": "-4.573",
        "air": "443.846",
        "bsa": "966.846"
      }
    },
    "log_tail": " 03:26:24,384 cli_traceback INFO] Reading input run directory\n[2026-05-20 03:26:24,384 cli_traceback INFO] All_steps: 0_topoaa, 1_rigidbody, 2_seletop, 3_flexref, 4_caprieval\n[2026-05-20 03:26:24,388 cli_traceback INFO] Modules not to be analysed: 0_topoaa, 2_seletop, 4_caprieval\n[2026-05-20 03:26:24,388 cli_traceback INFO] Steps to trace back: 1_rigidbody, 3_flexref\n[2026-05-20 03:26:24,389 cli_traceback INFO] Created directory: /repo/14_inhibitor_design/07_advanced_methods/haddock3_full/run_canonical_docker/haddock_run/traceback\n[2026-05-20 03:26:24,389 cli_traceback INFO] Tracing back step 3_flexref\n[2026-05-20 03:26:24,396 cli_traceback INFO] Tracing back step 1_rigidbody\n[2026-05-20 03:26:24,431 cli_traceback INFO] Output dataframe traceback/traceback.tsv created with shape (50, 6)\n[2026-05-20 03:26:24,493 cli INFO] This HADDOCK3 run took: 4 minutes and 15 seconds\n[2026-05-20 03:26:24,493 greetings INFO] Your feedback matters in Haddock3! Share your experience and help us grow:\n[2026-05-20 03:26:24,493 greetings INFO] GitHub issues: https://github.com/haddocking/haddock3/issues\n[2026-05-20 03:26:24,493 greetings INFO] BioExcel feedback: https://www.bonvinlab.org/feedback\n[2026-05-20 03:26:24,493 greetings INFO] BioExcel forum: https://ask.bioexcel.eu/c/haddock/6\n[2026-05-20 03:26:24,493 greetings INFO] Haddock3 user manual: https://www.bonvinlab.org/haddock3-user-manual/\n[2026-05-20 03:26:24,493 cli INFO] Finished at 20/05/2026 03:26:24. Do pobachennya! Dovidenia! Agur!\n"
  },
  "scrambled": {
    "return_code": 0,
    "wall_s": 235.28377103805542,
    "sequence": "QLCRQSYL",
    "capri": {
      "top_score": -77.298,
      "n_models": 10,
      "ss_file": "/repo/14_inhibitor_design/07_advanced_methods/haddock3_full/run_scrambled_docker/haddock_run/analysis/4_caprieval_analysis/capri_ss.tsv",
      "best_row": {
        "score": "-77.298",
        "vdw": "-32.364",
        "elec": "-70.735",
        "desolv": "-3.792",
        "air": "390.285",
        "bsa": "943.556"
      }
    },
    "log_tail": "-20 03:30:20,601 cli_traceback INFO] Reading input run directory\n[2026-05-20 03:30:20,602 cli_traceback INFO] All_steps: 0_topoaa, 1_rigidbody, 2_seletop, 3_flexref, 4_caprieval\n[2026-05-20 03:30:20,605 cli_traceback INFO] Modules not to be analysed: 0_topoaa, 2_seletop, 4_caprieval\n[2026-05-20 03:30:20,605 cli_traceback INFO] Steps to trace back: 1_rigidbody, 3_flexref\n[2026-05-20 03:30:20,605 cli_traceback INFO] Created directory: /repo/14_inhibitor_design/07_advanced_methods/haddock3_full/run_scrambled_docker/haddock_run/traceback\n[2026-05-20 03:30:20,605 cli_traceback INFO] Tracing back step 3_flexref\n[2026-05-20 03:30:20,609 cli_traceback INFO] Tracing back step 1_rigidbody\n[2026-05-20 03:30:20,638 cli_traceback INFO] Output dataframe traceback/traceback.tsv created with shape (50, 6)\n[2026-05-20 03:30:20,698 cli INFO] This HADDOCK3 run took: 3 minutes and 53 seconds\n[2026-05-20 03:30:20,699 greetings INFO] Your feedback matters in Haddock3! Share your experience and help us grow:\n[2026-05-20 03:30:20,699 greetings INFO] GitHub issues: https://github.com/haddocking/haddock3/issues\n[2026-05-20 03:30:20,699 greetings INFO] BioExcel feedback: https://www.bonvinlab.org/feedback\n[2026-05-20 03:30:20,699 greetings INFO] BioExcel forum: https://ask.bioexcel.eu/c/haddock/6\n[2026-05-20 03:30:20,699 greetings INFO] Haddock3 user manual: https://www.bonvinlab.org/haddock3-user-manual/\n[2026-05-20 03:30:20,700 cli INFO] Finished at 20/05/2026 03:30:20. Tchau! At\u00e9 logo! La revedere!\n"
  },
  "comparison": {
    "canonical": -74.976,
    "scrambled": -77.298,
    "delta": 2.3220000000000027,
    "verdict": "within noise \u2014 null result confirmed under HADDOCK3"
  }
}