{
  "version": 3,
  "generated_date": "2026-10-10",
  "receptor_file": "structures/receptor.pdb",
  "receptor_context": "加帽孤立D570–A583表位，非全长proMMP2",
  "alignment": "各代表帧的14个标准氨基酸Cα原子叠合到EWWFR初始表位；展示一份固定参照受体",
  "clustering": "每帧按14个标准氨基酸Cα对齐；以环肽重原子几何中心的三维坐标进行K=5位置K-means分区（确定性最远点初始化），按帧数排序；不是构象RMSD簇，也不表示5个稳定结合位点",
  "representative": "各位置分区中，环肽几何中心距离该区中心最近的真实帧，不是合成平均坐标",
  "systems": [
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      "kind": "五肽参照",
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      "cluster_count": 5,
      "selected_fraction": 0.9999999999999999,
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          "file": "structures/EWWFR_cluster1.pdb",
          "complex_file": "structures/EWWFR_cluster1_complex.pdb",
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          "sha256": "1eb06d0675b57b8872cd8431bda6a7d82d94f02dedefab8cc53d605ff26fb1ec"
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          "time_ns": 4.779522,
          "file": "structures/EWWFR_cluster2.pdb",
          "complex_file": "structures/EWWFR_cluster2_complex.pdb",
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        {
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          "file": "structures/EWWFR_cluster3.pdb",
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        {
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          "file": "structures/EWWFR_cluster4.pdb",
          "complex_file": "structures/EWWFR_cluster4_complex.pdb",
          "centroid_distance_A": 1.749873128213201,
          "spatial_radius_rms_A": 15.188236166064195,
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          "sha256": "5c17cd4ae5d4ad898fd478c23e535f6ca4901df1d4616d733fd7342a19460f10"
        },
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          "centroid_distance_A": 3.8205620764939194,
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      "ligand_heavy_atoms": 78,
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      "parents": [
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      "insertion_paths": [],
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          "bound_like_population": 0.3092762894842063,
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          "interpretation_limit": "One short trajectory per sequence is a comparative pilot, not a converged free-energy estimate; technical ranking should be checked with independent replicas.",
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            "max": 39.94838333129883,
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          "sequence": "EWWFR",
          "time_end_ns": 100.00000800000001,
          "time_start_ns": 0.0
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        "blocks": [
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            "parent_seed": "EWWFR",
            "window": "0-20ns",
            "window_start_ns": 0,
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        "source_analysis": "schrodinger_dual_model/epitope_control/md_100ns/analysis/EWWFR",
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    {
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          "interpretation_limit": "One short trajectory per sequence is a comparative pilot, not a converged free-energy estimate; technical ranking should be checked with independent replicas.",
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          "ring_internal_rmsd_median_A__last_minus_first": 0.1603708267211914,
          "ring_internal_rmsd_median_A__time_spearman": 0.3,
          "primary_stability_flag": "VARIABLE"
        },
        "source_analysis": "sixmer_four_seed_screen/md_100ns_48/analysis/YRNWIR",
        "summary_file": "md_summaries/YRNWIR.json"
      }
    }
  ],
  "parent_groups": [
    {
      "parent_seed": "WPHPY",
      "children": [
        "HWPHPY",
        "KWPHPY",
        "QWPHPY",
        "RWPHPY",
        "WGPHPY",
        "WNPHPY",
        "WPHKPY",
        "WPHNPY",
        "WPHPLY",
        "WPHRPY",
        "WPRHPY",
        "WRPHPY"
      ]
    },
    {
      "parent_seed": "EWWFR",
      "children": [
        "EWHWFR",
        "EWKWFR",
        "EWRWFR",
        "EWWAFR",
        "EWWFAR",
        "EWWFKR",
        "EWWFPR",
        "EWWFRL",
        "EWWFRQ",
        "EWWFRR",
        "EWWFRS",
        "EWWYFR"
      ]
    },
    {
      "parent_seed": "RNWIR",
      "children": [
        "RFNWIR",
        "RNDWIR",
        "RNIWIR",
        "RNKWIR",
        "RNVWIR",
        "RNWIRT",
        "RNWIRV",
        "RNWWIR",
        "RYNWIR",
        "TRNWIR",
        "VRNWIR",
        "YRNWIR"
      ]
    },
    {
      "parent_seed": "IHWRW",
      "children": [
        "FIHWRW",
        "IHFWRW",
        "IHKWRW",
        "IHWFRW",
        "IHWKRW",
        "IHWRAW",
        "IHWRIW",
        "IHWRPW",
        "IHWRWD",
        "IHWRWN",
        "IKHWRW",
        "IRHWRW"
      ]
    }
  ],
  "additional_references": [
    "THNWP",
    "IDYSP",
    "VEYSP"
  ],
  "md_notes": {
    "whole_trajectory": "Existing analysis/summary.json; no rerun or force-field changes",
    "time_blocks": "Sixmers copied from existing time_block_metrics.csv; pentamers summarized from existing frame_metrics.csv with identical half-open 20 ns windows and final <=100.001 ns tolerance",
    "spatial_vs_pose": "Five spatial partitions in viewer are not the original fine receptor-aligned heavy-atom RMSD pose clusters in MD summaries",
    "qc": "Null means no matching formal validation.json was found; not a failure or a fabricated PASS"
  }
}