{
 "meta": {
  "generated": "2026-09-22",
  "run_dirs": {
   "apo": "ad4h_apo",
   "holo": "ad4h_holo"
  },
  "ligand_charges": "DFT partial charges from the author MOL2 (diploma procedure), nonpolar H merged; sum +1 (3tH) / +2 (3tHH)",
  "control_charges": "QC-308: obabel Gasteiger, hydrogens added",
  "receptor_charges": "obabel eem (unchanged from v1)",
  "contact_cutoff_A": 4.0,
  "clash_cutoff_A": 2.6,
  "site_rule": "heme if Pd-Fe <= 5.0 A; distal if centroid-QC308 <= 4.0 A"
 },
 "control": {
  "apo": {
   "ligand": "3TG_control",
   "runs": 20,
   "best": -6.91,
   "median": -6.91,
   "n_neg_runs": 20,
   "best_vdw_hb_desolv": -6.88,
   "best_elec": -0.03,
   "lowest_cluster_size": 6,
   "centroid_to_qc308": 9.49,
   "min_heavy_dist": 2.78,
   "n_heavy_clash": 0,
   "n_heavy": 22,
   "contacts": [
    [
     "THRA21",
     2.78
    ],
    [
     "PHEA207",
     2.84
    ],
    [
     "THRA135",
     2.85
    ],
    [
     "SERA142",
     2.87
    ],
    [
     "LYSA18",
     3.08
    ],
    [
     "HISA25",
     3.25
    ],
    [
     "LEUA138",
     3.31
    ],
    [
     "ARGA136",
     3.35
    ]
   ],
   "site": "other",
   "reference_rmsd": 2.47
  },
  "holo": {
   "ligand": "3TG_control",
   "runs": 20,
   "best": -9.01,
   "median": -7.24,
   "n_neg_runs": 20,
   "best_vdw_hb_desolv": -8.95,
   "best_elec": -0.06,
   "lowest_cluster_size": 7,
   "centroid_to_qc308": 0.05,
   "min_heavy_dist": 2.32,
   "n_heavy_clash": 1,
   "n_heavy": 22,
   "contacts": [
    [
     "HEMA300",
     2.32
    ],
    [
     "GLYA139",
     2.94
    ],
    [
     "ASNA210",
     3.02
    ],
    [
     "ARGA136",
     3.17
    ],
    [
     "ASPA140",
     3.21
    ],
    [
     "GLYA143",
     3.29
    ],
    [
     "PHEA37",
     3.35
    ],
    [
     "META34",
     3.42
    ]
   ],
   "site": "distal",
   "reference_rmsd": 0.28
  }
 },
 "apo": [
  {
   "ligand": "3tH_10",
   "runs": 50,
   "best": -5.92,
   "median": -5.92,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.78,
   "best_elec": -0.14,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 12.63,
   "min_heavy_dist": 2.87,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.87
    ],
    [
     "ARGA183",
     3.01
    ],
    [
     "SERA142",
     3.04
    ],
    [
     "HISA25",
     3.04
    ],
    [
     "TYRA134",
     3.13
    ],
    [
     "GLYA139",
     3.16
    ],
    [
     "LEUA138",
     3.22
    ],
    [
     "THRA21",
     3.23
    ]
   ],
   "pd_fe": 5.53,
   "pd_his25_ne2": 5.06,
   "site": "other"
  },
  {
   "ligand": "3tH_05",
   "runs": 50,
   "best": -5.79,
   "median": -5.79,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.52,
   "best_elec": -0.27,
   "lowest_cluster_size": 49,
   "centroid_to_qc308": 12.03,
   "min_heavy_dist": 2.75,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA179",
     2.75
    ],
    [
     "LEUA138",
     2.81
    ],
    [
     "SERA142",
     2.85
    ],
    [
     "LYSA18",
     3.08
    ],
    [
     "ARGA183",
     3.17
    ],
    [
     "HISA25",
     3.33
    ],
    [
     "GLYA139",
     3.49
    ],
    [
     "SERA14",
     3.58
    ]
   ],
   "pd_fe": 5.81,
   "pd_his25_ne2": 6.06,
   "site": "other"
  },
  {
   "ligand": "3tHH_02",
   "runs": 50,
   "best": -5.77,
   "median": -5.76,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.53,
   "best_elec": -0.24,
   "lowest_cluster_size": 34,
   "centroid_to_qc308": 8.99,
   "min_heavy_dist": 2.67,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLNA38",
     2.67
    ],
    [
     "THRA21",
     2.88
    ],
    [
     "TYRA134",
     2.93
    ],
    [
     "LYSA18",
     2.97
    ],
    [
     "HISA25",
     2.98
    ],
    [
     "GLYA139",
     2.99
    ],
    [
     "GLUA29",
     3.0
    ],
    [
     "SERA142",
     3.0
    ]
   ],
   "pd_fe": 2.59,
   "pd_his25_ne2": 3.45,
   "site": "heme"
  },
  {
   "ligand": "3tH_11",
   "runs": 50,
   "best": -5.75,
   "median": -5.75,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.62,
   "best_elec": -0.13,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 10.94,
   "min_heavy_dist": 2.94,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "SERA142",
     2.94
    ],
    [
     "LEUA138",
     2.97
    ],
    [
     "LYSA18",
     3.05
    ],
    [
     "GLYA143",
     3.18
    ],
    [
     "ARGA183",
     3.19
    ],
    [
     "VALA146",
     3.21
    ],
    [
     "HISA25",
     3.23
    ],
    [
     "GLUA29",
     3.24
    ]
   ],
   "pd_fe": 4.7,
   "pd_his25_ne2": 4.98,
   "site": "heme"
  },
  {
   "ligand": "3tHH_05",
   "runs": 50,
   "best": -5.67,
   "median": -5.67,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.36,
   "best_elec": -0.31,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 12.2,
   "min_heavy_dist": 2.87,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "SERA142",
     2.87
    ],
    [
     "GLUA29",
     2.87
    ],
    [
     "THRA21",
     2.96
    ],
    [
     "LYSA18",
     3.08
    ],
    [
     "GLYA143",
     3.15
    ],
    [
     "LYSA179",
     3.4
    ],
    [
     "ARGA183",
     3.47
    ],
    [
     "HISA25",
     3.48
    ]
   ],
   "pd_fe": 5.79,
   "pd_his25_ne2": 5.88,
   "site": "other"
  },
  {
   "ligand": "3tH_13",
   "runs": 50,
   "best": -5.63,
   "median": -5.62,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.43,
   "best_elec": -0.2,
   "lowest_cluster_size": 49,
   "centroid_to_qc308": 13.77,
   "min_heavy_dist": 2.54,
   "n_heavy_clash": 2,
   "n_heavy": 55,
   "contacts": [
    [
     "THRA26",
     2.54
    ],
    [
     "LYSA18",
     2.57
    ],
    [
     "GLUA29",
     2.87
    ],
    [
     "LYSA179",
     2.91
    ],
    [
     "ARGA183",
     2.95
    ],
    [
     "SERA142",
     2.98
    ],
    [
     "HISA25",
     3.06
    ],
    [
     "LYSA22",
     3.07
    ]
   ],
   "pd_fe": 7.09,
   "pd_his25_ne2": 6.75,
   "site": "other"
  },
  {
   "ligand": "3tH_08",
   "runs": 50,
   "best": -5.6,
   "median": -5.59,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.46,
   "best_elec": -0.14,
   "lowest_cluster_size": 32,
   "centroid_to_qc308": 13.28,
   "min_heavy_dist": 2.69,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "ARGA183",
     2.69
    ],
    [
     "LYSA179",
     2.9
    ],
    [
     "SERA142",
     2.96
    ],
    [
     "GLNA145",
     3.04
    ],
    [
     "LEUA138",
     3.19
    ],
    [
     "LYSA18",
     3.27
    ],
    [
     "HISA25",
     3.31
    ],
    [
     "GLYA143",
     3.44
    ]
   ],
   "pd_fe": 6.87,
   "pd_his25_ne2": 7.46,
   "site": "other"
  },
  {
   "ligand": "3tH_03",
   "runs": 50,
   "best": -5.57,
   "median": -5.57,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.61,
   "best_elec": 0.04,
   "lowest_cluster_size": 45,
   "centroid_to_qc308": 9.84,
   "min_heavy_dist": 2.57,
   "n_heavy_clash": 1,
   "n_heavy": 55,
   "contacts": [
    [
     "HISA25",
     2.57
    ],
    [
     "LYSA18",
     2.74
    ],
    [
     "LYSA22",
     2.82
    ],
    [
     "SERA142",
     2.92
    ],
    [
     "META34",
     2.99
    ],
    [
     "GLUA29",
     3.06
    ],
    [
     "GLNA38",
     3.1
    ],
    [
     "ALAA28",
     3.16
    ]
   ],
   "pd_fe": 4.29,
   "pd_his25_ne2": 3.52,
   "site": "heme"
  },
  {
   "ligand": "3tH_07",
   "runs": 50,
   "best": -5.56,
   "median": -5.56,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.36,
   "best_elec": -0.2,
   "lowest_cluster_size": 45,
   "centroid_to_qc308": 9.77,
   "min_heavy_dist": 2.63,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "HISA25",
     2.63
    ],
    [
     "SERA142",
     2.72
    ],
    [
     "GLNA145",
     2.94
    ],
    [
     "TYRA134",
     2.97
    ],
    [
     "LYSA18",
     2.98
    ],
    [
     "ASPA140",
     3.0
    ],
    [
     "GLYA139",
     3.09
    ],
    [
     "VALA146",
     3.2
    ]
   ],
   "pd_fe": 3.61,
   "pd_his25_ne2": 4.59,
   "site": "heme"
  },
  {
   "ligand": "3tH_12",
   "runs": 50,
   "best": -5.53,
   "median": -5.53,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.07,
   "best_elec": -0.46,
   "lowest_cluster_size": 41,
   "centroid_to_qc308": 10.24,
   "min_heavy_dist": 2.63,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.63
    ],
    [
     "ALAA28",
     2.88
    ],
    [
     "GLNA38",
     2.88
    ],
    [
     "ASNA30",
     2.97
    ],
    [
     "GLYA139",
     3.02
    ],
    [
     "HISA25",
     3.06
    ],
    [
     "GLYA143",
     3.08
    ],
    [
     "LEUA147",
     3.34
    ]
   ],
   "pd_fe": 5.76,
   "pd_his25_ne2": 6.1,
   "site": "other"
  },
  {
   "ligand": "3tHH_04",
   "runs": 50,
   "best": -5.41,
   "median": -5.41,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.14,
   "best_elec": -0.27,
   "lowest_cluster_size": 33,
   "centroid_to_qc308": 13.04,
   "min_heavy_dist": 2.86,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LEUA138",
     2.86
    ],
    [
     "LYSA18",
     2.96
    ],
    [
     "SERA142",
     2.97
    ],
    [
     "ARGA183",
     3.0
    ],
    [
     "HISA25",
     3.02
    ],
    [
     "LYSA22",
     3.06
    ],
    [
     "GLYA143",
     3.14
    ],
    [
     "GLUA29",
     3.19
    ]
   ],
   "pd_fe": 5.96,
   "pd_his25_ne2": 5.25,
   "site": "other"
  },
  {
   "ligand": "3tH_01",
   "runs": 50,
   "best": -5.34,
   "median": -5.34,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.05,
   "best_elec": -0.28,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 12.93,
   "min_heavy_dist": 2.76,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "THRA21",
     2.76
    ],
    [
     "GLUA29",
     2.79
    ],
    [
     "THRA26",
     2.87
    ],
    [
     "HISA25",
     3.05
    ],
    [
     "SERA142",
     3.12
    ],
    [
     "ARGA183",
     3.19
    ],
    [
     "TYRA134",
     3.25
    ],
    [
     "LYSA22",
     3.26
    ]
   ],
   "pd_fe": 4.77,
   "pd_his25_ne2": 3.71,
   "site": "heme"
  },
  {
   "ligand": "3tH_04",
   "runs": 50,
   "best": -5.34,
   "median": -5.33,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.27,
   "best_elec": -0.07,
   "lowest_cluster_size": 46,
   "centroid_to_qc308": 12.47,
   "min_heavy_dist": 2.86,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "THRA21",
     2.86
    ],
    [
     "ARGA183",
     2.87
    ],
    [
     "LYSA179",
     2.92
    ],
    [
     "SERA142",
     3.0
    ],
    [
     "HISA25",
     3.03
    ],
    [
     "GLUA29",
     3.03
    ],
    [
     "LYSA18",
     3.17
    ],
    [
     "GLYA143",
     3.3
    ]
   ],
   "pd_fe": 6.88,
   "pd_his25_ne2": 7.14,
   "site": "other"
  },
  {
   "ligand": "3tHH_03",
   "runs": 50,
   "best": -5.28,
   "median": -5.28,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.01,
   "best_elec": -0.27,
   "lowest_cluster_size": 49,
   "centroid_to_qc308": 9.17,
   "min_heavy_dist": 2.73,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "SERA142",
     2.73
    ],
    [
     "HISA25",
     2.81
    ],
    [
     "GLUA29",
     2.95
    ],
    [
     "LEUA147",
     3.08
    ],
    [
     "GLYA139",
     3.1
    ],
    [
     "ARGA183",
     3.12
    ],
    [
     "LEUA138",
     3.16
    ],
    [
     "GLNA38",
     3.17
    ]
   ],
   "pd_fe": 3.69,
   "pd_his25_ne2": 4.66,
   "site": "heme"
  },
  {
   "ligand": "3tH_00",
   "runs": 50,
   "best": -5.25,
   "median": -5.25,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.19,
   "best_elec": -0.07,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 11.52,
   "min_heavy_dist": 2.92,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA179",
     2.92
    ],
    [
     "GLYA143",
     2.98
    ],
    [
     "SERA142",
     2.98
    ],
    [
     "LYSA18",
     3.0
    ],
    [
     "VALA146",
     3.27
    ],
    [
     "LEUA141",
     3.3
    ],
    [
     "LEUA147",
     3.44
    ],
    [
     "GLNA38",
     3.54
    ]
   ],
   "pd_fe": 5.77,
   "pd_his25_ne2": 6.65,
   "site": "other"
  },
  {
   "ligand": "3tH_09",
   "runs": 50,
   "best": -5.25,
   "median": -5.25,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.19,
   "best_elec": -0.06,
   "lowest_cluster_size": 40,
   "centroid_to_qc308": 11.19,
   "min_heavy_dist": 2.82,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.82
    ],
    [
     "HISA25",
     2.86
    ],
    [
     "SERA142",
     2.9
    ],
    [
     "LYSA179",
     3.04
    ],
    [
     "VALA146",
     3.1
    ],
    [
     "GLYA143",
     3.19
    ],
    [
     "LEUA138",
     3.19
    ],
    [
     "THRA21",
     3.26
    ]
   ],
   "pd_fe": 4.24,
   "pd_his25_ne2": 4.43,
   "site": "heme"
  },
  {
   "ligand": "3tH_14",
   "runs": 50,
   "best": -5.15,
   "median": -5.13,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.76,
   "best_elec": -0.39,
   "lowest_cluster_size": 41,
   "centroid_to_qc308": 14.46,
   "min_heavy_dist": 2.65,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "SERA142",
     2.65
    ],
    [
     "LEUA138",
     2.75
    ],
    [
     "GLNA145",
     2.91
    ],
    [
     "LYSA18",
     2.92
    ],
    [
     "ARGA183",
     3.04
    ],
    [
     "LYSA179",
     3.26
    ],
    [
     "HISA25",
     3.29
    ],
    [
     "GLYA139",
     3.34
    ]
   ],
   "pd_fe": 7.78,
   "pd_his25_ne2": 7.68,
   "site": "other"
  },
  {
   "ligand": "3tH_02",
   "runs": 50,
   "best": -5.12,
   "median": -5.12,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.04,
   "best_elec": -0.08,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 11.46,
   "min_heavy_dist": 2.95,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA179",
     2.95
    ],
    [
     "HISA25",
     2.97
    ],
    [
     "SERA142",
     3.04
    ],
    [
     "GLUA29",
     3.19
    ],
    [
     "GLYA143",
     3.31
    ],
    [
     "LYSA22",
     3.38
    ],
    [
     "LYSA18",
     3.48
    ],
    [
     "LEUA147",
     3.5
    ]
   ],
   "pd_fe": 5.29,
   "pd_his25_ne2": 5.84,
   "site": "other"
  },
  {
   "ligand": "3tHH_01",
   "runs": 50,
   "best": -5.08,
   "median": -5.07,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.96,
   "best_elec": -0.12,
   "lowest_cluster_size": 9,
   "centroid_to_qc308": 8.13,
   "min_heavy_dist": 2.7,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "ARGA136",
     2.7
    ],
    [
     "GLYA139",
     2.71
    ],
    [
     "GLUA29",
     2.84
    ],
    [
     "SERA142",
     2.87
    ],
    [
     "GLNA38",
     2.96
    ],
    [
     "ASPA140",
     3.02
    ],
    [
     "HISA25",
     3.06
    ],
    [
     "GLNA145",
     3.14
    ]
   ],
   "pd_fe": 3.3,
   "pd_his25_ne2": 4.76,
   "site": "heme"
  },
  {
   "ligand": "3tHH_00",
   "runs": 50,
   "best": -5.06,
   "median": -4.95,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.91,
   "best_elec": -0.16,
   "lowest_cluster_size": 22,
   "centroid_to_qc308": 11.25,
   "min_heavy_dist": 2.79,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "HISA25",
     2.79
    ],
    [
     "LYSA18",
     2.92
    ],
    [
     "SERA142",
     3.0
    ],
    [
     "GLUA29",
     3.12
    ],
    [
     "GLYA139",
     3.18
    ],
    [
     "TYRA134",
     3.25
    ],
    [
     "THRA21",
     3.3
    ],
    [
     "GLNA38",
     3.42
    ]
   ],
   "pd_fe": 4.24,
   "pd_his25_ne2": 4.02,
   "site": "heme"
  },
  {
   "ligand": "3tH_06",
   "runs": 50,
   "best": -4.79,
   "median": -4.71,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.74,
   "best_elec": -0.05,
   "lowest_cluster_size": 17,
   "centroid_to_qc308": 19.2,
   "min_heavy_dist": 2.81,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA15",
     2.81
    ],
    [
     "ARGA183",
     2.85
    ],
    [
     "LYSA22",
     3.26
    ],
    [
     "GLUA19",
     3.3
    ],
    [
     "LYSA18",
     3.31
    ],
    [
     "LYSA179",
     3.74
    ],
    [
     "SERA14",
     3.81
    ],
    [
     "GLNA180",
     3.83
    ]
   ],
   "pd_fe": 12.9,
   "pd_his25_ne2": 11.91,
   "site": "other"
  },
  {
   "ligand": "3tHH_06",
   "runs": 50,
   "best": -4.73,
   "median": -4.73,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.53,
   "best_elec": -0.2,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 10.97,
   "min_heavy_dist": 2.81,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "SERA142",
     2.81
    ],
    [
     "LYSA18",
     2.96
    ],
    [
     "GLNA38",
     3.09
    ],
    [
     "HISA25",
     3.16
    ],
    [
     "GLYA139",
     3.3
    ],
    [
     "LYSA179",
     3.31
    ],
    [
     "GLYA143",
     3.44
    ],
    [
     "GLUA29",
     3.59
    ]
   ],
   "pd_fe": 5.01,
   "pd_his25_ne2": 5.27,
   "site": "other"
  }
 ],
 "holo": [
  {
   "ligand": "3tH_13",
   "runs": 50,
   "best": -6.87,
   "median": -6.87,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -6.5,
   "best_elec": -0.37,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 14.83,
   "min_heavy_dist": 2.65,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.65
    ],
    [
     "LYSA18",
     2.82
    ],
    [
     "HEMA300",
     3.14
    ],
    [
     "HISA25",
     3.43
    ],
    [
     "THRA21",
     3.44
    ],
    [
     "LYSA22",
     3.52
    ],
    [
     "TYRA134",
     3.59
    ],
    [
     "PHEA207",
     3.65
    ]
   ],
   "pd_fe": 7.83,
   "pd_his25_ne2": 6.95,
   "site": "other"
  },
  {
   "ligand": "3tH_01",
   "runs": 50,
   "best": -6.71,
   "median": -6.71,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -6.52,
   "best_elec": -0.18,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 14.76,
   "min_heavy_dist": 2.63,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.63
    ],
    [
     "LYSA18",
     2.66
    ],
    [
     "HEMA300",
     3.0
    ],
    [
     "LYSA22",
     3.15
    ],
    [
     "HISA25",
     3.21
    ],
    [
     "THRA21",
     3.48
    ],
    [
     "THRA26",
     3.55
    ],
    [
     "TYRA134",
     3.77
    ]
   ],
   "pd_fe": 8.54,
   "pd_his25_ne2": 7.57,
   "site": "other"
  },
  {
   "ligand": "3tHH_06",
   "runs": 50,
   "best": -6.48,
   "median": -6.48,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -6.39,
   "best_elec": -0.09,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 14.98,
   "min_heavy_dist": 2.85,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.85
    ],
    [
     "THRA21",
     2.86
    ],
    [
     "TYRA134",
     2.96
    ],
    [
     "HEMA300",
     2.99
    ],
    [
     "GLUA29",
     3.09
    ],
    [
     "HISA25",
     3.41
    ],
    [
     "LYSA22",
     3.53
    ]
   ],
   "pd_fe": 7.99,
   "pd_his25_ne2": 7.11,
   "site": "other"
  },
  {
   "ligand": "3tH_11",
   "runs": 50,
   "best": -6.4,
   "median": -6.39,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -6.24,
   "best_elec": -0.16,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 14.94,
   "min_heavy_dist": 3.04,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "THRA21",
     3.04
    ],
    [
     "LYSA22",
     3.06
    ],
    [
     "LYSA18",
     3.1
    ],
    [
     "THRA26",
     3.19
    ],
    [
     "HEMA300",
     3.22
    ],
    [
     "GLUA29",
     3.32
    ],
    [
     "TYRA134",
     3.34
    ],
    [
     "PHEA207",
     3.36
    ]
   ],
   "pd_fe": 7.21,
   "pd_his25_ne2": 6.01,
   "site": "other"
  },
  {
   "ligand": "3tH_14",
   "runs": 50,
   "best": -6.28,
   "median": -6.28,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -6.22,
   "best_elec": -0.06,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 15.81,
   "min_heavy_dist": 2.83,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.83
    ],
    [
     "GLUA29",
     2.97
    ],
    [
     "THRA21",
     3.17
    ],
    [
     "LYSA22",
     3.21
    ],
    [
     "HISA25",
     3.24
    ],
    [
     "GLUA19",
     3.29
    ],
    [
     "HEMA300",
     3.29
    ],
    [
     "TYRA134",
     3.6
    ]
   ],
   "pd_fe": 8.78,
   "pd_his25_ne2": 7.67,
   "site": "other"
  },
  {
   "ligand": "3tHH_05",
   "runs": 50,
   "best": -6.18,
   "median": -6.18,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.95,
   "best_elec": -0.23,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 15.6,
   "min_heavy_dist": 2.82,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.82
    ],
    [
     "LYSA18",
     2.83
    ],
    [
     "THRA26",
     2.87
    ],
    [
     "HISA25",
     3.31
    ],
    [
     "LYSA22",
     3.31
    ],
    [
     "THRA21",
     3.38
    ],
    [
     "TYRA134",
     3.47
    ],
    [
     "HEMA300",
     3.7
    ]
   ],
   "pd_fe": 8.59,
   "pd_his25_ne2": 7.17,
   "site": "other"
  },
  {
   "ligand": "3tHH_01",
   "runs": 50,
   "best": -6.12,
   "median": -6.12,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.99,
   "best_elec": -0.13,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 16.77,
   "min_heavy_dist": 2.73,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.73
    ],
    [
     "LYSA22",
     2.99
    ],
    [
     "HEMA300",
     3.18
    ],
    [
     "HISA25",
     3.29
    ],
    [
     "GLUA19",
     3.35
    ],
    [
     "TYRA134",
     3.4
    ],
    [
     "THRA21",
     3.53
    ],
    [
     "PHEA207",
     3.65
    ]
   ],
   "pd_fe": 9.5,
   "pd_his25_ne2": 7.84,
   "site": "other"
  },
  {
   "ligand": "3tH_05",
   "runs": 50,
   "best": -5.89,
   "median": -5.88,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.87,
   "best_elec": -0.01,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 16.1,
   "min_heavy_dist": 2.83,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.83
    ],
    [
     "HEMA300",
     3.14
    ],
    [
     "THRA21",
     3.18
    ],
    [
     "GLUA29",
     3.19
    ],
    [
     "THRA26",
     3.22
    ],
    [
     "LYSA22",
     3.32
    ],
    [
     "GLUA19",
     3.32
    ],
    [
     "HISA25",
     3.34
    ]
   ],
   "pd_fe": 8.8,
   "pd_his25_ne2": 7.52,
   "site": "other"
  },
  {
   "ligand": "3tH_10",
   "runs": 50,
   "best": -5.81,
   "median": -5.81,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.69,
   "best_elec": -0.12,
   "lowest_cluster_size": 49,
   "centroid_to_qc308": 14.76,
   "min_heavy_dist": 2.89,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA22",
     2.89
    ],
    [
     "HISA25",
     2.94
    ],
    [
     "THRA26",
     3.04
    ],
    [
     "GLUA29",
     3.09
    ],
    [
     "LYSA18",
     3.09
    ],
    [
     "HEMA300",
     3.15
    ],
    [
     "TYRA134",
     3.48
    ],
    [
     "THRA21",
     3.88
    ]
   ],
   "pd_fe": 8.09,
   "pd_his25_ne2": 7.04,
   "site": "other"
  },
  {
   "ligand": "3tH_09",
   "runs": 50,
   "best": -5.63,
   "median": -5.63,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.53,
   "best_elec": -0.1,
   "lowest_cluster_size": 46,
   "centroid_to_qc308": 16.49,
   "min_heavy_dist": 2.68,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.68
    ],
    [
     "GLUA29",
     2.9
    ],
    [
     "HISA25",
     3.16
    ],
    [
     "HEMA300",
     3.23
    ],
    [
     "LYSA22",
     3.43
    ],
    [
     "GLUA19",
     3.58
    ],
    [
     "THRA21",
     3.87
    ],
    [
     "PHEA207",
     3.88
    ]
   ],
   "pd_fe": 10.14,
   "pd_his25_ne2": 8.9,
   "site": "other"
  },
  {
   "ligand": "3tH_07",
   "runs": 50,
   "best": -5.62,
   "median": -5.62,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.51,
   "best_elec": -0.11,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 15.05,
   "min_heavy_dist": 2.58,
   "n_heavy_clash": 1,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.58
    ],
    [
     "THRA21",
     2.77
    ],
    [
     "GLUA29",
     2.78
    ],
    [
     "LYSA22",
     3.05
    ],
    [
     "HEMA300",
     3.17
    ],
    [
     "HISA25",
     3.34
    ],
    [
     "TYRA134",
     3.61
    ],
    [
     "GLUA19",
     3.82
    ]
   ],
   "pd_fe": 8.29,
   "pd_his25_ne2": 7.16,
   "site": "other"
  },
  {
   "ligand": "3tH_00",
   "runs": 50,
   "best": -5.59,
   "median": -5.58,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.31,
   "best_elec": -0.27,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 14.11,
   "min_heavy_dist": 2.73,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.73
    ],
    [
     "ASNA30",
     2.81
    ],
    [
     "HEMA300",
     3.14
    ],
    [
     "LYSA22",
     3.16
    ],
    [
     "THRA26",
     3.2
    ],
    [
     "HISA25",
     3.38
    ],
    [
     "LYSA18",
     3.41
    ],
    [
     "GLNA38",
     3.52
    ]
   ],
   "pd_fe": 8.76,
   "pd_his25_ne2": 7.91,
   "site": "other"
  },
  {
   "ligand": "3tHH_03",
   "runs": 50,
   "best": -5.55,
   "median": -5.55,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.34,
   "best_elec": -0.21,
   "lowest_cluster_size": 44,
   "centroid_to_qc308": 15.7,
   "min_heavy_dist": 2.82,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLUA29",
     2.82
    ],
    [
     "THRA26",
     2.96
    ],
    [
     "HEMA300",
     2.99
    ],
    [
     "HISA25",
     3.11
    ],
    [
     "LYSA18",
     3.15
    ],
    [
     "LYSA22",
     3.24
    ],
    [
     "ASNA30",
     3.43
    ]
   ],
   "pd_fe": 8.93,
   "pd_his25_ne2": 7.35,
   "site": "other"
  },
  {
   "ligand": "3tHH_02",
   "runs": 50,
   "best": -5.51,
   "median": -5.5,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.49,
   "best_elec": -0.01,
   "lowest_cluster_size": 42,
   "centroid_to_qc308": 16.52,
   "min_heavy_dist": 2.65,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "HEMA300",
     2.65
    ],
    [
     "THRA21",
     2.77
    ],
    [
     "LYSA18",
     2.79
    ],
    [
     "ARGA183",
     2.94
    ],
    [
     "LYSA22",
     3.17
    ],
    [
     "HISA25",
     3.2
    ],
    [
     "GLUA19",
     3.2
    ],
    [
     "TYRA134",
     3.34
    ]
   ],
   "pd_fe": 9.52,
   "pd_his25_ne2": 8.35,
   "site": "other"
  },
  {
   "ligand": "3tH_04",
   "runs": 50,
   "best": -5.5,
   "median": -5.49,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.18,
   "best_elec": -0.32,
   "lowest_cluster_size": 46,
   "centroid_to_qc308": 13.64,
   "min_heavy_dist": 2.76,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "GLNA145",
     2.76
    ],
    [
     "VALA146",
     2.85
    ],
    [
     "HEMA300",
     2.88
    ],
    [
     "GLNA38",
     3.03
    ],
    [
     "GLYA143",
     3.08
    ],
    [
     "GLUA29",
     3.41
    ],
    [
     "LEUA147",
     3.81
    ]
   ],
   "pd_fe": 9.64,
   "pd_his25_ne2": 10.8,
   "site": "other"
  },
  {
   "ligand": "3tH_12",
   "runs": 50,
   "best": -5.48,
   "median": -5.47,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.47,
   "best_elec": -0.01,
   "lowest_cluster_size": 48,
   "centroid_to_qc308": 15.85,
   "min_heavy_dist": 2.77,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "THRA26",
     2.77
    ],
    [
     "LYSA22",
     2.91
    ],
    [
     "HEMA300",
     2.92
    ],
    [
     "LYSA18",
     3.16
    ],
    [
     "HISA25",
     3.34
    ],
    [
     "PHEA207",
     3.79
    ],
    [
     "TYRA134",
     3.86
    ],
    [
     "THRA21",
     3.87
    ]
   ],
   "pd_fe": 8.85,
   "pd_his25_ne2": 7.36,
   "site": "other"
  },
  {
   "ligand": "3tH_06",
   "runs": 50,
   "best": -5.45,
   "median": -5.45,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.22,
   "best_elec": -0.23,
   "lowest_cluster_size": 44,
   "centroid_to_qc308": 15.18,
   "min_heavy_dist": 2.75,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "HEMA300",
     2.75
    ],
    [
     "GLNA180",
     2.84
    ],
    [
     "VALA146",
     2.98
    ],
    [
     "LYSA179",
     3.0
    ],
    [
     "LYSA18",
     3.08
    ],
    [
     "THRA176",
     3.13
    ],
    [
     "ARGA183",
     3.15
    ],
    [
     "GLNA145",
     3.25
    ]
   ],
   "pd_fe": 10.47,
   "pd_his25_ne2": 10.79,
   "site": "other"
  },
  {
   "ligand": "3tHH_04",
   "runs": 50,
   "best": -5.42,
   "median": -5.42,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.32,
   "best_elec": -0.1,
   "lowest_cluster_size": 45,
   "centroid_to_qc308": 16.11,
   "min_heavy_dist": 2.65,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.65
    ],
    [
     "GLUA29",
     2.83
    ],
    [
     "LYSA22",
     3.03
    ],
    [
     "PHEA207",
     3.06
    ],
    [
     "HEMA300",
     3.11
    ],
    [
     "THRA26",
     3.17
    ],
    [
     "HISA25",
     3.19
    ],
    [
     "THRA21",
     3.45
    ]
   ],
   "pd_fe": 9.05,
   "pd_his25_ne2": 7.41,
   "site": "other"
  },
  {
   "ligand": "3tH_08",
   "runs": 50,
   "best": -5.39,
   "median": -4.99,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.05,
   "best_elec": -0.34,
   "lowest_cluster_size": 8,
   "centroid_to_qc308": 12.69,
   "min_heavy_dist": 2.07,
   "n_heavy_clash": 1,
   "n_heavy": 55,
   "contacts": [
    [
     "GLNA38",
     2.07
    ],
    [
     "HEMA300",
     3.05
    ],
    [
     "GLUA29",
     3.05
    ],
    [
     "SERA142",
     3.13
    ],
    [
     "ILEA150",
     3.32
    ],
    [
     "GLNA145",
     3.59
    ],
    [
     "LYSA149",
     3.76
    ],
    [
     "VALA146",
     3.81
    ]
   ],
   "pd_fe": 10.08,
   "pd_his25_ne2": 10.54,
   "site": "other"
  },
  {
   "ligand": "3tHH_00",
   "runs": 50,
   "best": -5.28,
   "median": -5.27,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.16,
   "best_elec": -0.11,
   "lowest_cluster_size": 50,
   "centroid_to_qc308": 15.73,
   "min_heavy_dist": 2.72,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.72
    ],
    [
     "GLUA29",
     2.78
    ],
    [
     "HEMA300",
     2.96
    ],
    [
     "HISA25",
     3.45
    ],
    [
     "THRA21",
     3.5
    ]
   ],
   "pd_fe": 8.85,
   "pd_his25_ne2": 8.18,
   "site": "other"
  },
  {
   "ligand": "3tH_02",
   "runs": 50,
   "best": -5.26,
   "median": -5.26,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -5.17,
   "best_elec": -0.09,
   "lowest_cluster_size": 47,
   "centroid_to_qc308": 17.73,
   "min_heavy_dist": 2.59,
   "n_heavy_clash": 1,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.59
    ],
    [
     "THRA26",
     2.74
    ],
    [
     "HEMA300",
     2.91
    ],
    [
     "HISA25",
     3.11
    ],
    [
     "LYSA22",
     3.27
    ],
    [
     "GLUA19",
     3.31
    ],
    [
     "GLUA29",
     3.81
    ]
   ],
   "pd_fe": 11.68,
   "pd_his25_ne2": 10.41,
   "site": "other"
  },
  {
   "ligand": "3tH_03",
   "runs": 50,
   "best": -4.99,
   "median": -4.97,
   "n_neg_runs": 50,
   "best_vdw_hb_desolv": -4.93,
   "best_elec": -0.05,
   "lowest_cluster_size": 21,
   "centroid_to_qc308": 17.15,
   "min_heavy_dist": 2.65,
   "n_heavy_clash": 0,
   "n_heavy": 55,
   "contacts": [
    [
     "LYSA18",
     2.65
    ],
    [
     "THRA26",
     2.78
    ],
    [
     "GLUA15",
     3.04
    ],
    [
     "HEMA300",
     3.2
    ],
    [
     "LYSA22",
     3.21
    ],
    [
     "HISA25",
     3.31
    ],
    [
     "ARGA183",
     3.62
    ]
   ],
   "pd_fe": 11.22,
   "pd_his25_ne2": 10.17,
   "site": "other"
  }
 ]
}