diff --git a/7xic_K_L_B_sample_3_rmsd_backbone.json b/7xic_K_L_B_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..46820d1a14f002c19a8a308eed35d802dd5e3716 --- /dev/null +++ b/7xic_K_L_B_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "7xic_K_L_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.2717570811510086, + "cdr": 1.9615656435489655, + "framework": 0.4054384231567383, + "cdr_fw_aligned": 2.556039959192276 + }, + "num_pred_atoms": 948, + "num_gt_atoms": 948, + "num_aligned_atoms": 948, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "K", + "total": 2.0648467540740967, + "cdr": 3.4127049446105957, + "framework": 0.37767454981803894, + "cdr_fw_aligned": 4.499234676361084, + "cdr1": 0.3182249665260315, + "cdr2": 0.32315680384635925, + "cdr3": 3.457832098007202, + "cdr1_fw_aligned": 0.48360568284988403, + "cdr2_fw_aligned": 0.4586285948753357, + "cdr3_fw_aligned": 5.825897216796875, + "num_residues": 129, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 0.47866740822792053, + "cdr": 0.5104263424873352, + "framework": 0.4332022964954376, + "cdr_fw_aligned": 0.612845242023468, + "cdr1": 0.26170825958251953, + "cdr2": 0.3035595118999481, + "cdr3": 0.685141921043396, + "cdr1_fw_aligned": 0.428879052400589, + "cdr2_fw_aligned": 0.34461647272109985, + "cdr3_fw_aligned": 0.8753129243850708, + "num_residues": 108, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 516, + "num_gt_atoms": 516, + "num_aligned_atoms": 516 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 432, + "num_gt_atoms": 432, + "num_aligned_atoms": 432 + } +} \ No newline at end of file diff --git a/8e1m_H_L_C_sample_0_rmsd_backbone.json b/8e1m_H_L_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..659b35d0247b26cab783beea4b88c9dfe00b2d05 --- /dev/null +++ b/8e1m_H_L_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8e1m_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.6507006883621216, + "cdr": 0.6093918979167938, + "framework": 0.6018791645765305, + "cdr_fw_aligned": 0.8724024891853333 + }, + "num_pred_atoms": 1904, + "num_gt_atoms": 912, + "num_aligned_atoms": 912, + "alignment_coverage": { + "pred_coverage": 0.4789915966386555, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.7751282453536987, + "cdr": 0.6986112594604492, + "framework": 0.7521916627883911, + "cdr_fw_aligned": 0.9331606030464172, + "cdr1": 0.26887622475624084, + "cdr2": 0.25680866837501526, + "cdr3": 0.5892576575279236, + "cdr1_fw_aligned": 0.481792151927948, + "cdr2_fw_aligned": 1.3182932138442993, + "cdr3_fw_aligned": 0.941162645816803, + "num_residues": 117, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5262731313705444, + "cdr": 0.5201725363731384, + "framework": 0.4515666663646698, + "cdr_fw_aligned": 0.8116443753242493, + "cdr1": 0.4735932946205139, + "cdr2": 0.30250757932662964, + "cdr3": 0.29171332716941833, + "cdr1_fw_aligned": 0.9941598176956177, + "cdr2_fw_aligned": 0.42735862731933594, + "cdr3_fw_aligned": 0.6926658749580383, + "num_residues": 111, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 468, + "num_aligned_atoms": 468 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 952, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8q94_C__A_sample_1_rmsd_backbone.json b/8q94_C__A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b885e09942559841e698f5374f4d2071bbc533ad --- /dev/null +++ b/8q94_C__A_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8q94_C__A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.7512391805648804, + "cdr": 2.8627748489379883, + "framework": 0.9122917056083679, + "cdr_fw_aligned": 3.1880264282226562 + }, + "num_pred_atoms": 528, + "num_gt_atoms": 508, + "num_aligned_atoms": 508, + "alignment_coverage": { + "pred_coverage": 0.9621212121212122, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.7512391805648804, + "cdr": 2.8627748489379883, + "framework": 0.9122917056083679, + "cdr_fw_aligned": 3.1880264282226562, + "cdr1": 1.7624595165252686, + "cdr2": 0.3914843499660492, + "cdr3": 3.077497720718384, + "cdr1_fw_aligned": 3.6237072944641113, + "cdr2_fw_aligned": 1.1423513889312744, + "cdr3_fw_aligned": 3.4449355602264404, + "num_residues": 127, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 528, + "num_gt_atoms": 508, + "num_aligned_atoms": 508 + } +} \ No newline at end of file diff --git a/8qot_B__A_sample_4_rmsd_backbone.json b/8qot_B__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a202feb3e6afc305c49a60848b56bcb5725abb0f --- /dev/null +++ b/8qot_B__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qot_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.0994845628738403, + "cdr": 1.475055456161499, + "framework": 0.8106937408447266, + "cdr_fw_aligned": 1.9751859903335571 + }, + "num_pred_atoms": 684, + "num_gt_atoms": 500, + "num_aligned_atoms": 500, + "alignment_coverage": { + "pred_coverage": 0.7309941520467836, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.0994845628738403, + "cdr": 1.475055456161499, + "framework": 0.8106937408447266, + "cdr_fw_aligned": 1.9751859903335571, + "cdr1": 2.2316296100616455, + "cdr2": 0.19748100638389587, + "cdr3": 0.8559017181396484, + "cdr1_fw_aligned": 2.6225388050079346, + "cdr2_fw_aligned": 1.3360203504562378, + "cdr3_fw_aligned": 1.7938547134399414, + "num_residues": 125, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 684, + "num_gt_atoms": 500, + "num_aligned_atoms": 500 + } +} \ No newline at end of file diff --git a/8qq0_E_D_A_sample_4_rmsd.json b/8qq0_E_D_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0c87e779e91c95a1a08515a86f74f2bebb41aff3 --- /dev/null +++ b/8qq0_E_D_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8qq0_E_D_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.8180962204933167, + "cdr": 2.6357234120368958, + "framework": 1.2179604172706604, + "cdr_fw_aligned": 2.9830530285835266 + }, + "num_pred_atoms": 3267, + "num_gt_atoms": 1742, + "num_aligned_atoms": 1645, + "alignment_coverage": { + "pred_coverage": 0.5035200489745945, + "gt_coverage": 0.9443168771526981, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.233014702796936, + "cdr": 1.3981693983078003, + "framework": 1.1544244289398193, + "cdr_fw_aligned": 1.5978227853775024, + "cdr1": 0.9451970458030701, + "cdr2": 0.37052980065345764, + "cdr3": 1.6279290914535522, + "cdr1_fw_aligned": 1.4004361629486084, + "cdr2_fw_aligned": 1.0607118606567383, + "cdr3_fw_aligned": 1.8966293334960938, + "num_residues": 120, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "D", + "total": 2.4031777381896973, + "cdr": 3.873277425765991, + "framework": 1.2814964056015015, + "cdr_fw_aligned": 4.368283271789551, + "cdr1": 5.269299030303955, + "cdr2": 0.6694755554199219, + "cdr3": 0.8261135816574097, + "cdr1_fw_aligned": 6.180168151855469, + "cdr2_fw_aligned": 1.2648338079452515, + "cdr3_fw_aligned": 2.3573052883148193, + "num_residues": 111, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1693, + "num_gt_atoms": 928, + "num_aligned_atoms": 881 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1574, + "num_gt_atoms": 814, + "num_aligned_atoms": 764 + } +} \ No newline at end of file diff --git a/8qz3_C__B_sample_2_rmsd_backbone.json b/8qz3_C__B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..711d713609fbc82b32787adc9fb82f2779ed3f09 --- /dev/null +++ b/8qz3_C__B_sample_2_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz3_C__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.6628587245941162, + "cdr": 0.9827138781547546, + "framework": 0.491030752658844, + "cdr_fw_aligned": 1.0420643091201782 + }, + "num_pred_atoms": 548, + "num_gt_atoms": 508, + "num_aligned_atoms": 508, + "alignment_coverage": { + "pred_coverage": 0.927007299270073, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 0.6628587245941162, + "cdr": 0.9827138781547546, + "framework": 0.491030752658844, + "cdr_fw_aligned": 1.0420643091201782, + "cdr1": 0.9845935702323914, + "cdr2": 0.2456456422805786, + "cdr3": 0.9558525085449219, + "cdr1_fw_aligned": 1.1470930576324463, + "cdr2_fw_aligned": 0.6482528448104858, + "cdr3_fw_aligned": 1.1037993431091309, + "num_residues": 127, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 548, + "num_gt_atoms": 508, + "num_aligned_atoms": 508 + } +} \ No newline at end of file diff --git a/8qz6_B__A_sample_2_rmsd.json b/8qz6_B__A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..53ed06a2949e0043136a2187ef4ebf174d10089e --- /dev/null +++ b/8qz6_B__A_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8qz6_B__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.5285464525222778, + "cdr": 2.2727980613708496, + "framework": 1.0872092247009277, + "cdr_fw_aligned": 2.6955788135528564 + }, + "num_pred_atoms": 1016, + "num_gt_atoms": 913, + "num_aligned_atoms": 862, + "alignment_coverage": { + "pred_coverage": 0.8484251968503937, + "gt_coverage": 0.9441401971522454, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.5285464525222778, + "cdr": 2.2727980613708496, + "framework": 1.0872092247009277, + "cdr_fw_aligned": 2.6955788135528564, + "cdr1": 1.6098837852478027, + "cdr2": 0.3716811239719391, + "cdr3": 2.2835044860839844, + "cdr1_fw_aligned": 1.9696850776672363, + "cdr2_fw_aligned": 0.5474733710289001, + "cdr3_fw_aligned": 3.442612648010254, + "num_residues": 124, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1016, + "num_gt_atoms": 913, + "num_aligned_atoms": 862 + } +} \ No newline at end of file diff --git a/8r4d_B__A_sample_4_rmsd_backbone.json b/8r4d_B__A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..55a078395867067e7a36e571b9c104930606fdd1 --- /dev/null +++ b/8r4d_B__A_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8r4d_B__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.6934425830841064, + "cdr": 3.8333797454833984, + "framework": 1.5773764848709106, + "cdr_fw_aligned": 4.781589031219482 + }, + "num_pred_atoms": 548, + "num_gt_atoms": 428, + "num_aligned_atoms": 428, + "alignment_coverage": { + "pred_coverage": 0.781021897810219, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 2.6934425830841064, + "cdr": 3.8333797454833984, + "framework": 1.5773764848709106, + "cdr_fw_aligned": 4.781589031219482, + "cdr1": 0.9869644045829773, + "cdr2": 1.6085222959518433, + "cdr3": 2.3507449626922607, + "cdr1_fw_aligned": 3.1643948554992676, + "cdr2_fw_aligned": 5.161475658416748, + "cdr3_fw_aligned": 5.229663848876953, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 548, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8r9z_H_L_A_sample_4_rmsd.json b/8r9z_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6182bc5cd6b6088b1487316d48d3680c370c66fa --- /dev/null +++ b/8r9z_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8r9z_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.342911422252655, + "cdr": 1.1756808757781982, + "framework": 1.3043177723884583, + "cdr_fw_aligned": 1.7470914125442505 + }, + "num_pred_atoms": 3219, + "num_gt_atoms": 3271, + "num_aligned_atoms": 3195, + "alignment_coverage": { + "pred_coverage": 0.9925442684063374, + "gt_coverage": 0.9767655151329868, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5275352001190186, + "cdr": 1.564645767211914, + "framework": 1.4455797672271729, + "cdr_fw_aligned": 2.277087688446045, + "cdr1": 0.8409510254859924, + "cdr2": 1.5488086938858032, + "cdr3": 1.591680645942688, + "cdr1_fw_aligned": 1.6281495094299316, + "cdr2_fw_aligned": 2.100270986557007, + "cdr3_fw_aligned": 2.6982293128967285, + "num_residues": 219, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1582876443862915, + "cdr": 0.7867159843444824, + "framework": 1.1630557775497437, + "cdr_fw_aligned": 1.217095136642456, + "cdr1": 1.0052584409713745, + "cdr2": 0.31308749318122864, + "cdr3": 0.47438696026802063, + "cdr1_fw_aligned": 1.3142542839050293, + "cdr2_fw_aligned": 0.801209032535553, + "cdr3_fw_aligned": 1.3019565343856812, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1622, + "num_gt_atoms": 1653, + "num_aligned_atoms": 1610 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1597, + "num_gt_atoms": 1618, + "num_aligned_atoms": 1585 + } +} \ No newline at end of file diff --git a/8rh0_H_L_A_sample_0_rmsd.json b/8rh0_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..89189370b6df8734508931aaaae6a8e50bbca4ff --- /dev/null +++ b/8rh0_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh0_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.2953933477401733, + "cdr": 1.7102994918823242, + "framework": 1.0876215696334839, + "cdr_fw_aligned": 1.9083817601203918 + }, + "num_pred_atoms": 4998, + "num_gt_atoms": 1674, + "num_aligned_atoms": 1605, + "alignment_coverage": { + "pred_coverage": 0.32112845138055224, + "gt_coverage": 0.9587813620071685, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4131635427474976, + "cdr": 2.6004080772399902, + "framework": 0.9491456747055054, + "cdr_fw_aligned": 2.726393222808838, + "cdr1": 1.4654706716537476, + "cdr2": 0.4521194100379944, + "cdr3": 3.152376413345337, + "cdr1_fw_aligned": 1.9719688892364502, + "cdr2_fw_aligned": 0.6443071961402893, + "cdr3_fw_aligned": 3.691391944885254, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1776231527328491, + "cdr": 0.8201909065246582, + "framework": 1.2260974645614624, + "cdr_fw_aligned": 1.0903702974319458, + "cdr1": 0.8194000720977783, + "cdr2": 0.4410882890224457, + "cdr3": 0.47358042001724243, + "cdr1_fw_aligned": 0.9100951552391052, + "cdr2_fw_aligned": 0.5531823635101318, + "cdr3_fw_aligned": 1.4898642301559448, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3448, + "num_gt_atoms": 901, + "num_aligned_atoms": 870 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1550, + "num_gt_atoms": 773, + "num_aligned_atoms": 735 + } +} \ No newline at end of file diff --git a/8rh0_H_L_A_sample_3_rmsd.json b/8rh0_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4d96a90973441fab60e706129954026de02e54cb --- /dev/null +++ b/8rh0_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rh0_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.9339655041694641, + "cdr": 1.945030391216278, + "framework": 1.7985979914665222, + "cdr_fw_aligned": 2.464525818824768 + }, + "num_pred_atoms": 4998, + "num_gt_atoms": 1674, + "num_aligned_atoms": 1605, + "alignment_coverage": { + "pred_coverage": 0.32112845138055224, + "gt_coverage": 0.9587813620071685, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6392053365707397, + "cdr": 2.65556263923645, + "framework": 1.242597222328186, + "cdr_fw_aligned": 2.9400718212127686, + "cdr1": 2.006042718887329, + "cdr2": 0.5783441662788391, + "cdr3": 2.9902215003967285, + "cdr1_fw_aligned": 3.036205291748047, + "cdr2_fw_aligned": 1.3113970756530762, + "cdr3_fw_aligned": 3.4341182708740234, + "num_residues": 119, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 2.2287256717681885, + "cdr": 1.234498143196106, + "framework": 2.3545987606048584, + "cdr_fw_aligned": 1.9889798164367676, + "cdr1": 0.8575941324234009, + "cdr2": 0.6165657639503479, + "cdr3": 0.950508713722229, + "cdr1_fw_aligned": 1.5648118257522583, + "cdr2_fw_aligned": 0.9763244390487671, + "cdr3_fw_aligned": 2.789673089981079, + "num_residues": 105, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 3448, + "num_gt_atoms": 901, + "num_aligned_atoms": 870 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1550, + "num_gt_atoms": 773, + "num_aligned_atoms": 735 + } +} \ No newline at end of file diff --git a/8rvn_H_L_F_sample_2_rmsd.json b/8rvn_H_L_F_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..7bee6cd0ef47278fbeb275f31908b530a40a510e --- /dev/null +++ b/8rvn_H_L_F_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rvn_H_L_F_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.175132632255554, + "cdr": 2.5245063304901123, + "framework": 2.002051591873169, + "cdr_fw_aligned": 2.9568241834640503 + }, + "num_pred_atoms": 3164, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1578, + "alignment_coverage": { + "pred_coverage": 0.49873577749683945, + "gt_coverage": 0.9669117647058824, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.7998616695404053, + "cdr": 2.5888359546661377, + "framework": 1.5183260440826416, + "cdr_fw_aligned": 2.9515035152435303, + "cdr1": 0.8778595924377441, + "cdr2": 1.1835012435913086, + "cdr3": 3.2812674045562744, + "cdr1_fw_aligned": 1.2258752584457397, + "cdr2_fw_aligned": 1.4092421531677246, + "cdr3_fw_aligned": 3.9907429218292236, + "num_residues": 117, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.550403594970703, + "cdr": 2.460176706314087, + "framework": 2.4857771396636963, + "cdr_fw_aligned": 2.9621448516845703, + "cdr1": 0.894627571105957, + "cdr2": 0.5193912386894226, + "cdr3": 3.6383585929870605, + "cdr1_fw_aligned": 2.0717062950134277, + "cdr2_fw_aligned": 0.8299831748008728, + "cdr3_fw_aligned": 4.337172031402588, + "num_residues": 104, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1595, + "num_gt_atoms": 864, + "num_aligned_atoms": 839 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1569, + "num_gt_atoms": 768, + "num_aligned_atoms": 739 + } +} \ No newline at end of file diff --git a/8rvn_H_L_F_sample_3_rmsd.json b/8rvn_H_L_F_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ed5cc3b1d180bf3fec687f80976a94db0e5e6b76 --- /dev/null +++ b/8rvn_H_L_F_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8rvn_H_L_F_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.11688894033432, + "cdr": 2.3554935455322266, + "framework": 1.9950791597366333, + "cdr_fw_aligned": 2.7169283628463745 + }, + "num_pred_atoms": 3164, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1578, + "alignment_coverage": { + "pred_coverage": 0.49873577749683945, + "gt_coverage": 0.9669117647058824, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6148918867111206, + "cdr": 2.1144702434539795, + "framework": 1.4572522640228271, + "cdr_fw_aligned": 2.346165657043457, + "cdr1": 0.9049612283706665, + "cdr2": 1.1734706163406372, + "cdr3": 2.642669200897217, + "cdr1_fw_aligned": 1.3618026971817017, + "cdr2_fw_aligned": 1.299790620803833, + "cdr3_fw_aligned": 3.0552995204925537, + "num_residues": 117, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.6188859939575195, + "cdr": 2.5965168476104736, + "framework": 2.5329060554504395, + "cdr_fw_aligned": 3.087691068649292, + "cdr1": 0.951930820941925, + "cdr2": 0.5339985489845276, + "cdr3": 3.8009822368621826, + "cdr1_fw_aligned": 2.3356547355651855, + "cdr2_fw_aligned": 0.9633543491363525, + "cdr3_fw_aligned": 4.404140949249268, + "num_residues": 104, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1595, + "num_gt_atoms": 864, + "num_aligned_atoms": 839 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1569, + "num_gt_atoms": 768, + "num_aligned_atoms": 739 + } +} \ No newline at end of file diff --git a/8rz1_A_a_B_sample_4_rmsd_backbone.json b/8rz1_A_a_B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c19a002aa97de6261be170ef0308aa37439f3338 --- /dev/null +++ b/8rz1_A_a_B_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8rz1_A_a_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.8740907311439514, + "cdr": 0.9788291603326797, + "framework": 0.806473582983017, + "cdr_fw_aligned": 1.2722691595554352 + }, + "num_pred_atoms": 2280, + "num_gt_atoms": 1824, + "num_aligned_atoms": 1824, + "alignment_coverage": { + "pred_coverage": 0.8, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 0.8740907311439514, + "cdr": 1.5450363159179688, + "framework": 0.7314325571060181, + "cdr_fw_aligned": 1.6616253852844238, + "cdr1": 0.2460809350013733, + "cdr2": 0.29775509238243103, + "cdr3": 2.0777370929718018, + "cdr1_fw_aligned": 0.5144454836845398, + "cdr2_fw_aligned": 0.6578167676925659, + "cdr3_fw_aligned": 2.3705575466156006, + "num_residues": 228, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 0.8740907311439514, + "cdr": 0.41262200474739075, + "framework": 0.8815146088600159, + "cdr_fw_aligned": 0.8829129338264465, + "cdr1": 0.29421189427375793, + "cdr2": 0.13581408560276031, + "cdr3": 0.2841125726699829, + "cdr1_fw_aligned": 0.7845752239227295, + "cdr2_fw_aligned": 0.5281313061714172, + "cdr3_fw_aligned": 1.136610507965088, + "num_residues": 228, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1140, + "num_gt_atoms": 912, + "num_aligned_atoms": 912 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1140, + "num_gt_atoms": 912, + "num_aligned_atoms": 912 + } +} \ No newline at end of file diff --git a/8sgt_H_L_A_sample_4_rmsd_backbone.json b/8sgt_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..dfb03f1d355ed1612859ddeab51631e86f0f400a --- /dev/null +++ b/8sgt_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sgt_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.886219710111618, + "cdr": 1.2976906895637512, + "framework": 0.6290798187255859, + "cdr_fw_aligned": 1.4625303745269775 + }, + "num_pred_atoms": 1804, + "num_gt_atoms": 924, + "num_aligned_atoms": 924, + "alignment_coverage": { + "pred_coverage": 0.5121951219512195, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.026197910308838, + "cdr": 1.8957597017288208, + "framework": 0.5608020424842834, + "cdr_fw_aligned": 1.9933643341064453, + "cdr1": 0.42986685037612915, + "cdr2": 0.30931153893470764, + "cdr3": 2.4973137378692627, + "cdr1_fw_aligned": 0.7207995057106018, + "cdr2_fw_aligned": 0.6142652630805969, + "cdr3_fw_aligned": 2.7904157638549805, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7462415099143982, + "cdr": 0.6996216773986816, + "framework": 0.6973575949668884, + "cdr_fw_aligned": 0.9316964149475098, + "cdr1": 0.46635907888412476, + "cdr2": 0.5331286787986755, + "cdr3": 0.7806369662284851, + "cdr1_fw_aligned": 0.8885347843170166, + "cdr2_fw_aligned": 0.9873730540275574, + "cdr3_fw_aligned": 0.9524360299110413, + "num_residues": 110, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 996, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 808, + "num_gt_atoms": 440, + "num_aligned_atoms": 440 + } +} \ No newline at end of file diff --git a/8sic_A_B_E_sample_3_rmsd_backbone.json b/8sic_A_B_E_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..1bb9c0c63ae7264b9bf7e7057aa317db26736daf --- /dev/null +++ b/8sic_A_B_E_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sic_A_B_E_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 4.92696738243103, + "cdr": 0.6628294289112091, + "framework": 4.680563449859619, + "cdr_fw_aligned": 7.16569972038269 + }, + "num_pred_atoms": 1748, + "num_gt_atoms": 1748, + "num_aligned_atoms": 1748, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "A", + "total": 4.885341167449951, + "cdr": 0.6667253375053406, + "framework": 4.812746524810791, + "cdr_fw_aligned": 5.98868989944458, + "cdr1": 0.4582537114620209, + "cdr2": 0.33605480194091797, + "cdr3": 0.5482189655303955, + "cdr1_fw_aligned": 8.317611694335938, + "cdr2_fw_aligned": 6.639310359954834, + "cdr3_fw_aligned": 4.085911273956299, + "num_residues": 222, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 4.968593597412109, + "cdr": 0.6589335203170776, + "framework": 4.548380374908447, + "cdr_fw_aligned": 8.3427095413208, + "cdr1": 0.5325711965560913, + "cdr2": 0.3238314092159271, + "cdr3": 0.31240415573120117, + "cdr1_fw_aligned": 9.410472869873047, + "cdr2_fw_aligned": 6.5738701820373535, + "cdr3_fw_aligned": 7.890796184539795, + "num_residues": 215, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 888, + "num_gt_atoms": 888, + "num_aligned_atoms": 888 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 860, + "num_aligned_atoms": 860 + } +} \ No newline at end of file diff --git a/8sit_H_L_A_sample_3_rmsd_backbone.json b/8sit_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b3144a5e32d38ee284a9aa52935a68877e642a52 --- /dev/null +++ b/8sit_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sit_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 7.082945823669434, + "cdr": 2.3921266198158264, + "framework": 6.7509520053863525, + "cdr_fw_aligned": 10.465969562530518 + }, + "num_pred_atoms": 1780, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 0.9685393258426966, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 6.6517462730407715, + "cdr": 4.005502223968506, + "framework": 6.37384557723999, + "cdr_fw_aligned": 9.463924407958984, + "cdr1": 0.433011919260025, + "cdr2": 1.7466834783554077, + "cdr3": 4.365389347076416, + "cdr1_fw_aligned": 10.844295501708984, + "cdr2_fw_aligned": 9.733600616455078, + "cdr3_fw_aligned": 8.8092679977417, + "num_residues": 221, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 7.514145374298096, + "cdr": 0.778751015663147, + "framework": 7.128058433532715, + "cdr_fw_aligned": 11.46801471710205, + "cdr1": 0.8860204219818115, + "cdr2": 0.2678278088569641, + "cdr3": 0.4186885952949524, + "cdr1_fw_aligned": 13.270570755004883, + "cdr2_fw_aligned": 9.054642677307129, + "cdr3_fw_aligned": 10.883052825927734, + "num_residues": 210, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 924, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8smk_B_C_A_sample_0_rmsd_backbone.json b/8smk_B_C_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..4a6db260d717340fda168a4d772f473386051cc3 --- /dev/null +++ b/8smk_B_C_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8smk_B_C_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.2197425365448, + "cdr": 1.6183876395225525, + "framework": 4.004921078681946, + "cdr_fw_aligned": 6.295922756195068 + }, + "num_pred_atoms": 1776, + "num_gt_atoms": 1744, + "num_aligned_atoms": 1744, + "alignment_coverage": { + "pred_coverage": 0.9819819819819819, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 4.4499125480651855, + "cdr": 1.4536699056625366, + "framework": 4.2294020652771, + "cdr_fw_aligned": 6.545353412628174, + "cdr1": 0.26839742064476013, + "cdr2": 0.30637046694755554, + "cdr3": 1.7446531057357788, + "cdr1_fw_aligned": 7.959659099578857, + "cdr2_fw_aligned": 7.339543342590332, + "cdr3_fw_aligned": 5.035995006561279, + "num_residues": 221, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 3.989572525024414, + "cdr": 1.7831053733825684, + "framework": 3.780440092086792, + "cdr_fw_aligned": 6.046492099761963, + "cdr1": 0.7614341974258423, + "cdr2": 1.3872840404510498, + "cdr3": 1.7668967247009277, + "cdr1_fw_aligned": 7.3047308921813965, + "cdr2_fw_aligned": 5.800844192504883, + "cdr3_fw_aligned": 4.649001598358154, + "num_residues": 215, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 860, + "num_aligned_atoms": 860 + } +} \ No newline at end of file diff --git a/8smk_B_C_A_sample_3_rmsd.json b/8smk_B_C_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b3de992167e077ae7b0d4c02ef5cca753f83a1e8 --- /dev/null +++ b/8smk_B_C_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8smk_B_C_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.321157932281494, + "cdr": 1.8204705715179443, + "framework": 3.177065372467041, + "cdr_fw_aligned": 4.8698365688323975 + }, + "num_pred_atoms": 3274, + "num_gt_atoms": 3297, + "num_aligned_atoms": 3192, + "alignment_coverage": { + "pred_coverage": 0.9749541844838119, + "gt_coverage": 0.9681528662420382, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 3.304028272628784, + "cdr": 1.6117477416992188, + "framework": 3.194319486618042, + "cdr_fw_aligned": 4.537467956542969, + "cdr1": 0.6634021401405334, + "cdr2": 0.3785519003868103, + "cdr3": 1.9520007371902466, + "cdr1_fw_aligned": 5.451461315155029, + "cdr2_fw_aligned": 4.84097146987915, + "cdr3_fw_aligned": 3.771266460418701, + "num_residues": 221, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 3.338287591934204, + "cdr": 2.02919340133667, + "framework": 3.15981125831604, + "cdr_fw_aligned": 5.202205181121826, + "cdr1": 1.1583452224731445, + "cdr2": 1.2335623502731323, + "cdr3": 2.434107542037964, + "cdr1_fw_aligned": 6.41978120803833, + "cdr2_fw_aligned": 4.50934362411499, + "cdr3_fw_aligned": 4.246860980987549, + "num_residues": 215, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1661, + "num_gt_atoms": 1653, + "num_aligned_atoms": 1592 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1613, + "num_gt_atoms": 1644, + "num_aligned_atoms": 1600 + } +} \ No newline at end of file diff --git a/8sxp_H_L_C_sample_0_rmsd.json b/8sxp_H_L_C_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..483bb185bb3ea853e5fc599ea704254baa16bd97 --- /dev/null +++ b/8sxp_H_L_C_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sxp_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.6864858865737915, + "cdr": 1.4462787210941315, + "framework": 2.457691192626953, + "cdr_fw_aligned": 4.634820461273193 + }, + "num_pred_atoms": 3258, + "num_gt_atoms": 3324, + "num_aligned_atoms": 3225, + "alignment_coverage": { + "pred_coverage": 0.9898710865561694, + "gt_coverage": 0.970216606498195, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.855614423751831, + "cdr": 1.9587483406066895, + "framework": 2.5395896434783936, + "cdr_fw_aligned": 5.296711444854736, + "cdr1": 1.8904043436050415, + "cdr2": 0.4361836314201355, + "cdr3": 1.798231601715088, + "cdr1_fw_aligned": 4.999973297119141, + "cdr2_fw_aligned": 4.589171409606934, + "cdr3_fw_aligned": 5.60532283782959, + "num_residues": 227, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "L", + "total": 2.517357349395752, + "cdr": 0.9338091015815735, + "framework": 2.3757927417755127, + "cdr_fw_aligned": 3.9729294776916504, + "cdr1": 0.7947376370429993, + "cdr2": 0.32858121395111084, + "cdr3": 1.2214690446853638, + "cdr1_fw_aligned": 4.367345809936523, + "cdr2_fw_aligned": 3.3714847564697266, + "cdr3_fw_aligned": 3.7936623096466064, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1654, + "num_gt_atoms": 1695, + "num_aligned_atoms": 1631 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1604, + "num_gt_atoms": 1629, + "num_aligned_atoms": 1594 + } +} \ No newline at end of file diff --git a/8sxp_H_L_C_sample_0_rmsd_backbone.json b/8sxp_H_L_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..2dc1ac54528da867fd62fc58ad96a4ffd90d7fbc --- /dev/null +++ b/8sxp_H_L_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8sxp_H_L_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 2.484914541244507, + "cdr": 1.0539244413375854, + "framework": 2.2284750938415527, + "cdr_fw_aligned": 4.377862095832825 + }, + "num_pred_atoms": 1760, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1756, + "alignment_coverage": { + "pred_coverage": 0.9977272727272727, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.716921806335449, + "cdr": 1.5188889503479004, + "framework": 2.3511769771575928, + "cdr_fw_aligned": 5.2092485427856445, + "cdr1": 0.8049739003181458, + "cdr2": 0.36885568499565125, + "cdr3": 1.4317206144332886, + "cdr1_fw_aligned": 4.588302135467529, + "cdr2_fw_aligned": 4.664036273956299, + "cdr3_fw_aligned": 5.5943169593811035, + "num_residues": 227, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "L", + "total": 2.2529072761535645, + "cdr": 0.5889599323272705, + "framework": 2.1057732105255127, + "cdr_fw_aligned": 3.546475648880005, + "cdr1": 0.3370838761329651, + "cdr2": 0.30682599544525146, + "cdr3": 0.8779658675193787, + "cdr1_fw_aligned": 4.045607089996338, + "cdr2_fw_aligned": 3.280068874359131, + "cdr3_fw_aligned": 3.0595102310180664, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 912, + "num_gt_atoms": 908, + "num_aligned_atoms": 908 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8sxp_H_L_C_sample_1_rmsd.json b/8sxp_H_L_C_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4970657922bb41cea8129cddcdecd0295ff5f8a1 --- /dev/null +++ b/8sxp_H_L_C_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8sxp_H_L_C_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.7902601957321167, + "cdr": 1.427451103925705, + "framework": 3.4064916372299194, + "cdr_fw_aligned": 6.94588828086853 + }, + "num_pred_atoms": 3258, + "num_gt_atoms": 3324, + "num_aligned_atoms": 3225, + "alignment_coverage": { + "pred_coverage": 0.9898710865561694, + "gt_coverage": 0.970216606498195, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.033672332763672, + "cdr": 1.9106107950210571, + "framework": 3.4873106479644775, + "cdr_fw_aligned": 8.075345039367676, + "cdr1": 1.9410350322723389, + "cdr2": 0.48667779564857483, + "cdr3": 1.7844693660736084, + "cdr1_fw_aligned": 7.24862813949585, + "cdr2_fw_aligned": 6.491974830627441, + "cdr3_fw_aligned": 8.790453910827637, + "num_residues": 227, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "L", + "total": 3.5468480587005615, + "cdr": 0.9442914128303528, + "framework": 3.3256726264953613, + "cdr_fw_aligned": 5.816431522369385, + "cdr1": 0.780193030834198, + "cdr2": 0.32658883929252625, + "cdr3": 1.2510313987731934, + "cdr1_fw_aligned": 6.461939811706543, + "cdr2_fw_aligned": 4.893491744995117, + "cdr3_fw_aligned": 5.476097583770752, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1654, + "num_gt_atoms": 1695, + "num_aligned_atoms": 1631 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1604, + "num_gt_atoms": 1629, + "num_aligned_atoms": 1594 + } +} \ No newline at end of file diff --git a/8t03_C_D_A_sample_0_rmsd_backbone.json b/8t03_C_D_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f23e47ee59df4960f3040456e150428f86df3996 --- /dev/null +++ b/8t03_C_D_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t03_C_D_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.6095066070556641, + "cdr": 0.6696199178695679, + "framework": 0.5806703269481659, + "cdr_fw_aligned": 0.7095192074775696 + }, + "num_pred_atoms": 908, + "num_gt_atoms": 908, + "num_aligned_atoms": 908, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "C", + "total": 0.6109857559204102, + "cdr": 0.8211424350738525, + "framework": 0.5305358171463013, + "cdr_fw_aligned": 0.8721277713775635, + "cdr1": 0.34712767601013184, + "cdr2": 0.1737554669380188, + "cdr3": 0.8073685765266418, + "cdr1_fw_aligned": 0.751672625541687, + "cdr2_fw_aligned": 0.9053819179534912, + "cdr3_fw_aligned": 0.9524183869361877, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 0.608027458190918, + "cdr": 0.5180974006652832, + "framework": 0.6308048367500305, + "cdr_fw_aligned": 0.5469106435775757, + "cdr1": 0.31402793526649475, + "cdr2": 0.24791188538074493, + "cdr3": 0.6452633142471313, + "cdr1_fw_aligned": 0.4276163876056671, + "cdr2_fw_aligned": 0.38780462741851807, + "cdr3_fw_aligned": 0.7462353110313416, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 480, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 428, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8t9b_C_G_L_sample_4_rmsd_backbone.json b/8t9b_C_G_L_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..06d7113fa2f29c1ec7bc91b3b6828ead21068111 --- /dev/null +++ b/8t9b_C_G_L_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8t9b_C_G_L_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 4.397497653961182, + "cdr": 3.6557244062423706, + "framework": 3.7179901599884033, + "cdr_fw_aligned": 8.551100969314575 + }, + "num_pred_atoms": 1804, + "num_gt_atoms": 1760, + "num_aligned_atoms": 1760, + "alignment_coverage": { + "pred_coverage": 0.975609756097561, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 4.7224531173706055, + "cdr": 3.7875399589538574, + "framework": 3.8427040576934814, + "cdr_fw_aligned": 9.815055847167969, + "cdr1": 0.9857092499732971, + "cdr2": 0.47862735390663147, + "cdr3": 3.844723701477051, + "cdr1_fw_aligned": 6.774022579193115, + "cdr2_fw_aligned": 6.054498672485352, + "cdr3_fw_aligned": 11.484577178955078, + "num_residues": 230, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "G", + "total": 4.072542190551758, + "cdr": 3.523908853530884, + "framework": 3.593276262283325, + "cdr_fw_aligned": 7.287146091461182, + "cdr1": 1.9851576089859009, + "cdr2": 1.8375860452651978, + "cdr3": 1.084682583808899, + "cdr1_fw_aligned": 7.663646697998047, + "cdr2_fw_aligned": 3.794506072998047, + "cdr3_fw_aligned": 8.397622108459473, + "num_residues": 210, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 948, + "num_gt_atoms": 920, + "num_aligned_atoms": 920 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8tco_E_D_AB_sample_0_rmsd_backbone.json b/8tco_E_D_AB_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..60bee08a81326b1f6f180531d7468f062d6d8430 --- /dev/null +++ b/8tco_E_D_AB_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tco_E_D_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.1097639203071594, + "cdr": 1.580005168914795, + "framework": 0.7572766244411469, + "cdr_fw_aligned": 1.9453458786010742 + }, + "num_pred_atoms": 1764, + "num_gt_atoms": 928, + "num_aligned_atoms": 928, + "alignment_coverage": { + "pred_coverage": 0.5260770975056689, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.2810313701629639, + "cdr": 1.8339579105377197, + "framework": 0.8706169128417969, + "cdr_fw_aligned": 2.3422648906707764, + "cdr1": 0.5699013471603394, + "cdr2": 0.4807216227054596, + "cdr3": 2.212444305419922, + "cdr1_fw_aligned": 0.7393039464950562, + "cdr2_fw_aligned": 1.33078134059906, + "cdr3_fw_aligned": 3.006742238998413, + "num_residues": 124, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "D", + "total": 0.938496470451355, + "cdr": 1.3260524272918701, + "framework": 0.6439363360404968, + "cdr_fw_aligned": 1.548426866531372, + "cdr1": 0.4355011582374573, + "cdr2": 1.246045470237732, + "cdr3": 1.1602892875671387, + "cdr1_fw_aligned": 0.5843190550804138, + "cdr2_fw_aligned": 1.613677740097046, + "cdr3_fw_aligned": 2.079058885574341, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 904, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 432, + "num_aligned_atoms": 432 + } +} \ No newline at end of file diff --git a/8tfh_H_L_B_sample_4_rmsd_backbone.json b/8tfh_H_L_B_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f7f18705bd580f4575db894a89828dbdf34abb92 --- /dev/null +++ b/8tfh_H_L_B_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tfh_H_L_B_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1405592560768127, + "cdr": 1.4044611155986786, + "framework": 1.0183905959129333, + "cdr_fw_aligned": 1.7838202714920044 + }, + "num_pred_atoms": 1732, + "num_gt_atoms": 1732, + "num_aligned_atoms": 1732, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.157495141029358, + "cdr": 2.1383934020996094, + "framework": 0.9136462211608887, + "cdr_fw_aligned": 2.3023667335510254, + "cdr1": 0.3931293189525604, + "cdr2": 0.8208378553390503, + "cdr3": 2.469862461090088, + "cdr1_fw_aligned": 0.9940570592880249, + "cdr2_fw_aligned": 0.9177560210227966, + "cdr3_fw_aligned": 3.1114249229431152, + "num_residues": 223, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1236233711242676, + "cdr": 0.6705288290977478, + "framework": 1.123134970664978, + "cdr_fw_aligned": 1.2652738094329834, + "cdr1": 0.28519171476364136, + "cdr2": 0.6819769740104675, + "cdr3": 0.7953068017959595, + "cdr1_fw_aligned": 1.303744912147522, + "cdr2_fw_aligned": 1.3460091352462769, + "cdr3_fw_aligned": 1.1316243410110474, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 892, + "num_aligned_atoms": 892 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 840, + "num_gt_atoms": 840, + "num_aligned_atoms": 840 + } +} \ No newline at end of file diff --git a/8tga_E_F_B_sample_3_rmsd_backbone.json b/8tga_E_F_B_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..e348473c95713c4faf2272cc0665ab02423aa4a1 --- /dev/null +++ b/8tga_E_F_B_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tga_E_F_B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.3232301473617554, + "cdr": 0.9486274421215057, + "framework": 1.2291110754013062, + "cdr_fw_aligned": 1.980921983718872 + }, + "num_pred_atoms": 1768, + "num_gt_atoms": 1708, + "num_aligned_atoms": 1708, + "alignment_coverage": { + "pred_coverage": 0.9660633484162896, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.1387947797775269, + "cdr": 1.1329060792922974, + "framework": 1.0039873123168945, + "cdr_fw_aligned": 1.9871422052383423, + "cdr1": 0.37390682101249695, + "cdr2": 0.8302736878395081, + "cdr3": 1.1171655654907227, + "cdr1_fw_aligned": 1.1649658679962158, + "cdr2_fw_aligned": 2.477984666824341, + "cdr3_fw_aligned": 2.0691776275634766, + "num_residues": 214, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "F", + "total": 1.5076655149459839, + "cdr": 0.7643488049507141, + "framework": 1.4542348384857178, + "cdr_fw_aligned": 1.9747017621994019, + "cdr1": 0.7320466041564941, + "cdr2": 0.2272547483444214, + "cdr3": 0.5528051853179932, + "cdr1_fw_aligned": 2.426957607269287, + "cdr2_fw_aligned": 1.7223440408706665, + "cdr3_fw_aligned": 1.4066917896270752, + "num_residues": 213, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8tkc_G_H_AB_sample_0_rmsd_backbone.json b/8tkc_G_H_AB_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7e1b7945d6ab2895df67638170f6ea104e6e8a17 --- /dev/null +++ b/8tkc_G_H_AB_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tkc_G_H_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.8169006407260895, + "cdr": 2.1990483701229095, + "framework": 0.49717749655246735, + "cdr_fw_aligned": 4.09411558508873 + }, + "num_pred_atoms": 1816, + "num_gt_atoms": 944, + "num_aligned_atoms": 944, + "alignment_coverage": { + "pred_coverage": 0.5198237885462555, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 3.076292037963867, + "cdr": 3.7429916858673096, + "framework": 0.5754536390304565, + "cdr_fw_aligned": 7.268876552581787, + "cdr1": 0.34641870856285095, + "cdr2": 0.19080060720443726, + "cdr3": 2.7625732421875, + "cdr1_fw_aligned": 0.568519651889801, + "cdr2_fw_aligned": 0.5228071808815002, + "cdr3_fw_aligned": 9.567987442016602, + "num_residues": 129, + "num_cdr_residues": 33 + }, + "light_chain": { + "chain_id": "H", + "total": 0.5575092434883118, + "cdr": 0.6551050543785095, + "framework": 0.41890135407447815, + "cdr_fw_aligned": 0.9193546175956726, + "cdr1": 0.637986421585083, + "cdr2": 0.3506098687648773, + "cdr3": 0.43101704120635986, + "cdr1_fw_aligned": 0.9158766865730286, + "cdr2_fw_aligned": 0.6230724453926086, + "cdr3_fw_aligned": 1.099320650100708, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 960, + "num_gt_atoms": 516, + "num_aligned_atoms": 516 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8tl5_G_H_AB_sample_0_rmsd_backbone.json b/8tl5_G_H_AB_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f1a7f392bcf2dc01391bfd4c063c238a744c2dda --- /dev/null +++ b/8tl5_G_H_AB_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tl5_G_H_AB_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.5274484753608704, + "cdr": 2.073625475168228, + "framework": 0.6238377094268799, + "cdr_fw_aligned": 3.3414123356342316 + }, + "num_pred_atoms": 1804, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 0.516629711751663, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "G", + "total": 2.423382520675659, + "cdr": 3.5639350414276123, + "framework": 0.6952875256538391, + "cdr_fw_aligned": 5.800403118133545, + "cdr1": 0.4064910411834717, + "cdr2": 0.2570137679576874, + "cdr3": 2.6761245727539062, + "cdr1_fw_aligned": 0.6616437435150146, + "cdr2_fw_aligned": 0.4652656316757202, + "cdr3_fw_aligned": 7.688714027404785, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "H", + "total": 0.6315144300460815, + "cdr": 0.583315908908844, + "framework": 0.5523878931999207, + "cdr_fw_aligned": 0.8824215531349182, + "cdr1": 0.48386794328689575, + "cdr2": 0.3360704779624939, + "cdr3": 0.31011489033699036, + "cdr1_fw_aligned": 0.8591406345367432, + "cdr2_fw_aligned": 0.5333852767944336, + "cdr3_fw_aligned": 1.0812958478927612, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 948, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8tnj_D_C_A_sample_1_rmsd.json b/8tnj_D_C_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..abb011b7dacfdbddb1f86e8bb9f7fa7d4cd0c5ad --- /dev/null +++ b/8tnj_D_C_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tnj_D_C_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.249185025691986, + "cdr": 1.5715463161468506, + "framework": 1.15365070104599, + "cdr_fw_aligned": 1.9366094470024109 + }, + "num_pred_atoms": 3302, + "num_gt_atoms": 3218, + "num_aligned_atoms": 3112, + "alignment_coverage": { + "pred_coverage": 0.9424591156874621, + "gt_coverage": 0.9670602858918583, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 1.2881802320480347, + "cdr": 1.4671714305877686, + "framework": 1.1887296438217163, + "cdr_fw_aligned": 2.0323359966278076, + "cdr1": 0.7954081296920776, + "cdr2": 1.24697744846344, + "cdr3": 0.9412521719932556, + "cdr1_fw_aligned": 1.5099037885665894, + "cdr2_fw_aligned": 2.865884780883789, + "cdr3_fw_aligned": 1.8073304891586304, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 1.2101898193359375, + "cdr": 1.6759212017059326, + "framework": 1.1185717582702637, + "cdr_fw_aligned": 1.8408828973770142, + "cdr1": 0.6221875548362732, + "cdr2": 0.7433808445930481, + "cdr3": 2.070895195007324, + "cdr1_fw_aligned": 1.1177799701690674, + "cdr2_fw_aligned": 1.171053409576416, + "cdr3_fw_aligned": 2.5292506217956543, + "num_residues": 212, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1684, + "num_gt_atoms": 1602, + "num_aligned_atoms": 1544 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 1616, + "num_aligned_atoms": 1568 + } +} \ No newline at end of file diff --git a/8too_B_A_I_sample_2_rmsd_backbone.json b/8too_B_A_I_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..97a4906ca3178a463515efa655df35b84b3e4382 --- /dev/null +++ b/8too_B_A_I_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8too_B_A_I_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.039530098438263, + "cdr": 0.8181294202804565, + "framework": 0.9765458106994629, + "cdr_fw_aligned": 1.5281052589416504 + }, + "num_pred_atoms": 1792, + "num_gt_atoms": 1724, + "num_aligned_atoms": 1724, + "alignment_coverage": { + "pred_coverage": 0.9620535714285714, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.2367749214172363, + "cdr": 1.2760796546936035, + "framework": 1.142410397529602, + "cdr_fw_aligned": 1.8937371969223022, + "cdr1": 0.5594462156295776, + "cdr2": 0.2879287600517273, + "cdr3": 1.1052682399749756, + "cdr1_fw_aligned": 2.3435020446777344, + "cdr2_fw_aligned": 1.0597013235092163, + "cdr3_fw_aligned": 1.9279841184616089, + "num_residues": 220, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "A", + "total": 0.8422852754592896, + "cdr": 0.36017918586730957, + "framework": 0.8106812238693237, + "cdr_fw_aligned": 1.1624733209609985, + "cdr1": 0.2025047391653061, + "cdr2": 0.1673954725265503, + "cdr3": 0.3096979558467865, + "cdr1_fw_aligned": 1.081002950668335, + "cdr2_fw_aligned": 1.5642882585525513, + "cdr3_fw_aligned": 0.8500509262084961, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 936, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8tp5_E_F_C_sample_2_rmsd_backbone.json b/8tp5_E_F_C_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..c31929a8bb79e26645a9b03e51f710d81fd655b6 --- /dev/null +++ b/8tp5_E_F_C_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tp5_E_F_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.1458427011966705, + "cdr": 3.227438271045685, + "framework": 0.5863206684589386, + "cdr_fw_aligned": 4.6146058440208435 + }, + "num_pred_atoms": 968, + "num_gt_atoms": 968, + "num_aligned_atoms": 968, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.2995355129241943, + "cdr": 5.058464050292969, + "framework": 0.5445384383201599, + "cdr_fw_aligned": 7.481950283050537, + "cdr1": 1.9755393266677856, + "cdr2": 0.2605734169483185, + "cdr3": 2.6444525718688965, + "cdr1_fw_aligned": 2.4482674598693848, + "cdr2_fw_aligned": 0.5174993276596069, + "cdr3_fw_aligned": 9.410584449768066, + "num_residues": 130, + "num_cdr_residues": 34 + }, + "light_chain": { + "chain_id": "F", + "total": 0.9921498894691467, + "cdr": 1.3964124917984009, + "framework": 0.6281028985977173, + "cdr_fw_aligned": 1.74726140499115, + "cdr1": 1.4478142261505127, + "cdr2": 0.26227912306785583, + "cdr3": 1.2399362325668335, + "cdr1_fw_aligned": 1.8466355800628662, + "cdr2_fw_aligned": 0.35973528027534485, + "cdr3_fw_aligned": 2.0836753845214844, + "num_residues": 112, + "num_cdr_residues": 33 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 520, + "num_gt_atoms": 520, + "num_aligned_atoms": 520 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 448, + "num_gt_atoms": 448, + "num_aligned_atoms": 448 + } +} \ No newline at end of file diff --git a/8tq7_F_G_C_sample_0_rmsd_backbone.json b/8tq7_F_G_C_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..954a093d9ab6ef0b82b3d3db360b6daa232e7fdd --- /dev/null +++ b/8tq7_F_G_C_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tq7_F_G_C_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 0.8933786451816559, + "cdr": 0.6609739810228348, + "framework": 0.8396298885345459, + "cdr_fw_aligned": 1.3976535201072693 + }, + "num_pred_atoms": 1712, + "num_gt_atoms": 1696, + "num_aligned_atoms": 1696, + "alignment_coverage": { + "pred_coverage": 0.9906542056074766, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 0.759470522403717, + "cdr": 0.984157919883728, + "framework": 0.6903859376907349, + "cdr_fw_aligned": 1.2325515747070312, + "cdr1": 1.1713210344314575, + "cdr2": 0.29144716262817383, + "cdr3": 0.5866513252258301, + "cdr1_fw_aligned": 1.5838639736175537, + "cdr2_fw_aligned": 1.2688504457473755, + "cdr3_fw_aligned": 0.7650454044342041, + "num_residues": 211, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "G", + "total": 1.0272867679595947, + "cdr": 0.33779004216194153, + "framework": 0.9888738393783569, + "cdr_fw_aligned": 1.5627554655075073, + "cdr1": 0.24749797582626343, + "cdr2": 0.1773965209722519, + "cdr3": 0.25046148896217346, + "cdr1_fw_aligned": 1.7187610864639282, + "cdr2_fw_aligned": 1.053868055343628, + "cdr3_fw_aligned": 1.6888269186019897, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8tq7_F_G_C_sample_4_rmsd.json b/8tq7_F_G_C_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..76cd3f675e77bbc6553c351f7ac8ffbd2fc8538f --- /dev/null +++ b/8tq7_F_G_C_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tq7_F_G_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.513641119003296, + "cdr": 0.9278935194015503, + "framework": 1.4806504249572754, + "cdr_fw_aligned": 1.9985280632972717 + }, + "num_pred_atoms": 3216, + "num_gt_atoms": 3204, + "num_aligned_atoms": 3132, + "alignment_coverage": { + "pred_coverage": 0.9738805970149254, + "gt_coverage": 0.9775280898876404, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "F", + "total": 1.2299638986587524, + "cdr": 1.1991714239120483, + "framework": 1.2066549062728882, + "cdr_fw_aligned": 1.5119482278823853, + "cdr1": 1.528027892112732, + "cdr2": 0.9035329222679138, + "cdr3": 0.4789375066757202, + "cdr1_fw_aligned": 1.7130813598632812, + "cdr2_fw_aligned": 1.7921295166015625, + "cdr3_fw_aligned": 1.0285664796829224, + "num_residues": 211, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "G", + "total": 1.7973183393478394, + "cdr": 0.6566156148910522, + "framework": 1.7546459436416626, + "cdr_fw_aligned": 2.485107898712158, + "cdr1": 0.7476065754890442, + "cdr2": 0.45735639333724976, + "cdr3": 0.44612619280815125, + "cdr1_fw_aligned": 2.9789445400238037, + "cdr2_fw_aligned": 1.8564856052398682, + "cdr3_fw_aligned": 2.205385684967041, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1593, + "num_gt_atoms": 1574, + "num_aligned_atoms": 1541 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1623, + "num_gt_atoms": 1630, + "num_aligned_atoms": 1591 + } +} \ No newline at end of file diff --git a/8ts0_H_L_A_sample_1_rmsd.json b/8ts0_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9dc07ef7ab675b65cabdb596233b5324f6605ee7 --- /dev/null +++ b/8ts0_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ts0_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.150342345237732, + "cdr": 1.1941958963871002, + "framework": 2.0063636302948, + "cdr_fw_aligned": 3.427421808242798 + }, + "num_pred_atoms": 3338, + "num_gt_atoms": 3270, + "num_aligned_atoms": 3158, + "alignment_coverage": { + "pred_coverage": 0.9460754943079689, + "gt_coverage": 0.9657492354740062, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.1023664474487305, + "cdr": 1.6315159797668457, + "framework": 1.981245994567871, + "cdr_fw_aligned": 3.1215198040008545, + "cdr1": 0.7740578055381775, + "cdr2": 1.1834367513656616, + "cdr3": 1.7313952445983887, + "cdr1_fw_aligned": 3.586190938949585, + "cdr2_fw_aligned": 3.6514899730682373, + "cdr3_fw_aligned": 2.451732873916626, + "num_residues": 215, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 2.1983182430267334, + "cdr": 0.7568758130073547, + "framework": 2.0314812660217285, + "cdr_fw_aligned": 3.733323812484741, + "cdr1": 0.8335381150245667, + "cdr2": 0.21200929582118988, + "cdr3": 0.5835723280906677, + "cdr1_fw_aligned": 3.872131586074829, + "cdr2_fw_aligned": 2.8065693378448486, + "cdr3_fw_aligned": 4.028017044067383, + "num_residues": 212, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1726, + "num_gt_atoms": 1633, + "num_aligned_atoms": 1570 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1612, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1588 + } +} \ No newline at end of file diff --git a/8tvd_H_L_E_sample_1_rmsd_backbone.json b/8tvd_H_L_E_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3ab106175b725bb77159dc50aa1c1449222afe19 --- /dev/null +++ b/8tvd_H_L_E_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvd_H_L_E_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.427114248275757, + "cdr": 1.0459602177143097, + "framework": 2.2639816999435425, + "cdr_fw_aligned": 3.8152217864990234 + }, + "num_pred_atoms": 1728, + "num_gt_atoms": 1696, + "num_aligned_atoms": 1696, + "alignment_coverage": { + "pred_coverage": 0.9814814814814815, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.8224451541900635, + "cdr": 1.4127150774002075, + "framework": 2.684401273727417, + "cdr_fw_aligned": 3.9491567611694336, + "cdr1": 0.3887365162372589, + "cdr2": 0.9817685484886169, + "cdr3": 1.2618272304534912, + "cdr1_fw_aligned": 5.1506757736206055, + "cdr2_fw_aligned": 4.81208610534668, + "cdr3_fw_aligned": 2.3318958282470703, + "num_residues": 213, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.03178334236145, + "cdr": 0.6792053580284119, + "framework": 1.843562126159668, + "cdr_fw_aligned": 3.6812868118286133, + "cdr1": 0.8197991847991943, + "cdr2": 0.3993377685546875, + "cdr3": 0.41363412141799927, + "cdr1_fw_aligned": 4.135383605957031, + "cdr2_fw_aligned": 3.0381669998168945, + "cdr3_fw_aligned": 3.5460762977600098, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8tvj_H_L_E_sample_4_rmsd.json b/8tvj_H_L_E_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2134340cda1632e119de05407e0c1cf374f3245f --- /dev/null +++ b/8tvj_H_L_E_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8tvj_H_L_E_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 3.6643766164779663, + "cdr": 1.7362189888954163, + "framework": 3.48882520198822, + "cdr_fw_aligned": 5.365991592407227 + }, + "num_pred_atoms": 3282, + "num_gt_atoms": 3331, + "num_aligned_atoms": 3238, + "alignment_coverage": { + "pred_coverage": 0.9865935405240707, + "gt_coverage": 0.9720804563194236, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.8722105026245117, + "cdr": 2.154802083969116, + "framework": 3.756977081298828, + "cdr_fw_aligned": 4.881906032562256, + "cdr1": 0.9207481145858765, + "cdr2": 0.8308295011520386, + "cdr3": 2.3604822158813477, + "cdr1_fw_aligned": 6.165722846984863, + "cdr2_fw_aligned": 5.1689934730529785, + "cdr3_fw_aligned": 4.026099681854248, + "num_residues": 223, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "L", + "total": 3.456542730331421, + "cdr": 1.3176358938217163, + "framework": 3.2206733226776123, + "cdr_fw_aligned": 5.850077152252197, + "cdr1": 1.3869961500167847, + "cdr2": 0.38990163803100586, + "cdr3": 1.3051714897155762, + "cdr1_fw_aligned": 6.402819633483887, + "cdr2_fw_aligned": 4.623530387878418, + "cdr3_fw_aligned": 5.904722213745117, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1667, + "num_gt_atoms": 1695, + "num_aligned_atoms": 1634 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1615, + "num_gt_atoms": 1636, + "num_aligned_atoms": 1604 + } +} \ No newline at end of file diff --git a/8txp_H_L_AB_sample_2_rmsd.json b/8txp_H_L_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..41b121a25bd71e1b77675a37140953374ce53f66 --- /dev/null +++ b/8txp_H_L_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txp_H_L_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.002796173095703, + "cdr": 2.2372612357139587, + "framework": 1.8807231187820435, + "cdr_fw_aligned": 2.86380934715271 + }, + "num_pred_atoms": 3249, + "num_gt_atoms": 3281, + "num_aligned_atoms": 3206, + "alignment_coverage": { + "pred_coverage": 0.9867651585103109, + "gt_coverage": 0.977141115513563, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.5992343425750732, + "cdr": 3.7038204669952393, + "framework": 2.3351149559020996, + "cdr_fw_aligned": 4.414214134216309, + "cdr1": 3.379436731338501, + "cdr2": 0.4299156367778778, + "cdr3": 3.08939266204834, + "cdr1_fw_aligned": 5.411203861236572, + "cdr2_fw_aligned": 4.9945068359375, + "cdr3_fw_aligned": 3.4250872135162354, + "num_residues": 224, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.406358003616333, + "cdr": 0.7707020044326782, + "framework": 1.4263312816619873, + "cdr_fw_aligned": 1.3134045600891113, + "cdr1": 0.9067090153694153, + "cdr2": 0.4221321642398834, + "cdr3": 0.6069068908691406, + "cdr1_fw_aligned": 1.3496248722076416, + "cdr2_fw_aligned": 1.5463831424713135, + "cdr3_fw_aligned": 1.0982037782669067, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1631, + "num_gt_atoms": 1644, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1602 + } +} \ No newline at end of file diff --git a/8txp_H_L_AB_sample_3_rmsd.json b/8txp_H_L_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4a92b32a1fcfaf23b6e0d32a789b4e3fdb230b73 --- /dev/null +++ b/8txp_H_L_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8txp_H_L_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.2365065813064575, + "cdr": 2.144597500562668, + "framework": 3.0195692777633667, + "cdr_fw_aligned": 5.168984651565552 + }, + "num_pred_atoms": 3249, + "num_gt_atoms": 3281, + "num_aligned_atoms": 3206, + "alignment_coverage": { + "pred_coverage": 0.9867651585103109, + "gt_coverage": 0.977141115513563, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.6046836376190186, + "cdr": 3.6002323627471924, + "framework": 3.3322110176086426, + "cdr_fw_aligned": 5.927216529846191, + "cdr1": 3.479673385620117, + "cdr2": 0.5590935945510864, + "cdr3": 2.669462203979492, + "cdr1_fw_aligned": 6.987917423248291, + "cdr2_fw_aligned": 6.914806842803955, + "cdr3_fw_aligned": 4.696747303009033, + "num_residues": 224, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 2.8683295249938965, + "cdr": 0.6889626383781433, + "framework": 2.706927537918091, + "cdr_fw_aligned": 4.410752773284912, + "cdr1": 0.8043121099472046, + "cdr2": 0.37939882278442383, + "cdr3": 0.487942099571228, + "cdr1_fw_aligned": 5.030876159667969, + "cdr2_fw_aligned": 4.343617916107178, + "cdr3_fw_aligned": 3.526979923248291, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1631, + "num_gt_atoms": 1644, + "num_aligned_atoms": 1604 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 1637, + "num_aligned_atoms": 1602 + } +} \ No newline at end of file diff --git a/8txp_H_L_AB_sample_3_rmsd_backbone.json b/8txp_H_L_AB_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b6c17cdd7005128590bb14e7dc7c13af37709642 --- /dev/null +++ b/8txp_H_L_AB_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8txp_H_L_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.024901270866394, + "cdr": 1.631253182888031, + "framework": 2.8097009658813477, + "cdr_fw_aligned": 4.731262683868408 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1748, + "num_aligned_atoms": 1748, + "alignment_coverage": { + "pred_coverage": 0.9954441913439636, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.3854663372039795, + "cdr": 2.8776326179504395, + "framework": 3.124067544937134, + "cdr_fw_aligned": 5.385190963745117, + "cdr1": 2.430786371231079, + "cdr2": 0.44234031438827515, + "cdr3": 2.3652031421661377, + "cdr1_fw_aligned": 5.4283447265625, + "cdr2_fw_aligned": 6.846424102783203, + "cdr3_fw_aligned": 4.594222068786621, + "num_residues": 224, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 2.6643362045288086, + "cdr": 0.38487374782562256, + "framework": 2.4953343868255615, + "cdr_fw_aligned": 4.077334403991699, + "cdr1": 0.19533033668994904, + "cdr2": 0.3299020230770111, + "cdr3": 0.3152309060096741, + "cdr1_fw_aligned": 4.7728495597839355, + "cdr2_fw_aligned": 4.184789180755615, + "cdr3_fw_aligned": 2.9000980854034424, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 900, + "num_gt_atoms": 896, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8ty7_H_L_AB_sample_4_rmsd.json b/8ty7_H_L_AB_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..955b7635e20de5dbe8308d252c8a79e58a4c3f3a --- /dev/null +++ b/8ty7_H_L_AB_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ty7_H_L_AB_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 3.030493140220642, + "cdr": 2.6033398509025574, + "framework": 2.7447296380996704, + "cdr_fw_aligned": 5.351857423782349 + }, + "num_pred_atoms": 3235, + "num_gt_atoms": 3214, + "num_aligned_atoms": 3132, + "alignment_coverage": { + "pred_coverage": 0.968160741885626, + "gt_coverage": 0.9744866210329807, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.157538414001465, + "cdr": 4.403903961181641, + "framework": 2.798384189605713, + "cdr_fw_aligned": 5.698070526123047, + "cdr1": 2.153738260269165, + "cdr2": 1.4283605813980103, + "cdr3": 3.412100076675415, + "cdr1_fw_aligned": 5.994816780090332, + "cdr2_fw_aligned": 6.467311382293701, + "cdr3_fw_aligned": 5.132111072540283, + "num_residues": 218, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.9034478664398193, + "cdr": 0.8027757406234741, + "framework": 2.691075086593628, + "cdr_fw_aligned": 5.00564432144165, + "cdr1": 0.5924983620643616, + "cdr2": 0.8313867449760437, + "cdr3": 0.7914941310882568, + "cdr1_fw_aligned": 5.409717082977295, + "cdr2_fw_aligned": 3.8151445388793945, + "cdr3_fw_aligned": 5.201283931732178, + "num_residues": 213, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1630, + "num_gt_atoms": 1582, + "num_aligned_atoms": 1546 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1605, + "num_gt_atoms": 1632, + "num_aligned_atoms": 1586 + } +} \ No newline at end of file diff --git a/8u1c_H_L_A_sample_4_rmsd_backbone.json b/8u1c_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..a8b58c52e86a09569edd851d982b65295b750264 --- /dev/null +++ b/8u1c_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u1c_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.1281742751598358, + "cdr": 1.763852834701538, + "framework": 0.6111765801906586, + "cdr_fw_aligned": 2.038601279258728 + }, + "num_pred_atoms": 944, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 0.9872881355932204, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.3269861936569214, + "cdr": 2.0663375854492188, + "framework": 0.6302589178085327, + "cdr_fw_aligned": 2.5290539264678955, + "cdr1": 0.18811959028244019, + "cdr2": 0.7324908375740051, + "cdr3": 2.1378731727600098, + "cdr1_fw_aligned": 0.39018017053604126, + "cdr2_fw_aligned": 0.7626109719276428, + "cdr3_fw_aligned": 3.24539852142334, + "num_residues": 126, + "num_cdr_residues": 32 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9293623566627502, + "cdr": 1.4613680839538574, + "framework": 0.5920942425727844, + "cdr_fw_aligned": 1.5481486320495605, + "cdr1": 1.3367758989334106, + "cdr2": 0.7053238153457642, + "cdr3": 1.3501774072647095, + "cdr1_fw_aligned": 1.5678389072418213, + "cdr2_fw_aligned": 0.7991266250610352, + "cdr3_fw_aligned": 1.9189778566360474, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 512, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 432, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8u1q_H_L_A_sample_4_rmsd.json b/8u1q_H_L_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..50d882ac4c38ceeb0efb9582ede3ba12e90a6a6d --- /dev/null +++ b/8u1q_H_L_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u1q_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.3925968408584595, + "cdr": 1.734225869178772, + "framework": 1.264233946800232, + "cdr_fw_aligned": 1.7993252277374268 + }, + "num_pred_atoms": 1700, + "num_gt_atoms": 1732, + "num_aligned_atoms": 1663, + "alignment_coverage": { + "pred_coverage": 0.9782352941176471, + "gt_coverage": 0.960161662817552, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4722027778625488, + "cdr": 1.6511123180389404, + "framework": 1.419430136680603, + "cdr_fw_aligned": 1.7418936491012573, + "cdr1": 2.0473062992095947, + "cdr2": 0.8116310238838196, + "cdr3": 1.1624419689178467, + "cdr1_fw_aligned": 2.2769899368286133, + "cdr2_fw_aligned": 1.124533772468567, + "cdr3_fw_aligned": 1.3315014839172363, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3129909038543701, + "cdr": 1.8173394203186035, + "framework": 1.1090377569198608, + "cdr_fw_aligned": 1.8567568063735962, + "cdr1": 1.2347447872161865, + "cdr2": 0.43401938676834106, + "cdr3": 2.5924131870269775, + "cdr1_fw_aligned": 1.3473477363586426, + "cdr2_fw_aligned": 0.7133467793464661, + "cdr3_fw_aligned": 2.664411783218384, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 896, + "num_gt_atoms": 915, + "num_aligned_atoms": 873 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 804, + "num_gt_atoms": 817, + "num_aligned_atoms": 790 + } +} \ No newline at end of file diff --git a/8u31_C_B_A_sample_3_rmsd_backbone.json b/8u31_C_B_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..85731d428a9dae128e71598ba691aebd9e56e902 --- /dev/null +++ b/8u31_C_B_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u31_C_B_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.482799768447876, + "cdr": 2.3624473810195923, + "framework": 1.9890339970588684, + "cdr_fw_aligned": 5.022088050842285 + }, + "num_pred_atoms": 1788, + "num_gt_atoms": 1744, + "num_aligned_atoms": 1744, + "alignment_coverage": { + "pred_coverage": 0.9753914988814317, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.7085726261138916, + "cdr": 2.99446702003479, + "framework": 2.116772413253784, + "cdr_fw_aligned": 5.641846179962158, + "cdr1": 1.108991265296936, + "cdr2": 1.9977604150772095, + "cdr3": 2.9381296634674072, + "cdr1_fw_aligned": 3.86362361907959, + "cdr2_fw_aligned": 3.801579236984253, + "cdr3_fw_aligned": 6.919888973236084, + "num_residues": 220, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.2570269107818604, + "cdr": 1.7304277420043945, + "framework": 1.8612955808639526, + "cdr_fw_aligned": 4.402329921722412, + "cdr1": 0.2845059335231781, + "cdr2": 2.1551175117492676, + "cdr3": 0.5781168937683105, + "cdr1_fw_aligned": 3.9007954597473145, + "cdr2_fw_aligned": 6.013766288757324, + "cdr3_fw_aligned": 3.6906354427337646, + "num_residues": 216, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 872, + "num_gt_atoms": 864, + "num_aligned_atoms": 864 + } +} \ No newline at end of file diff --git a/8u32_C_B_A_sample_3_rmsd_backbone.json b/8u32_C_B_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..6befb4bba9e565002e92f9371629f5ac5b2d4c20 --- /dev/null +++ b/8u32_C_B_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8u32_C_B_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.6374083757400513, + "cdr": 2.7003427147865295, + "framework": 2.3078852891921997, + "cdr_fw_aligned": 4.502845287322998 + }, + "num_pred_atoms": 1788, + "num_gt_atoms": 1788, + "num_aligned_atoms": 1788, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.769521474838257, + "cdr": 3.5493383407592773, + "framework": 2.3525986671447754, + "cdr_fw_aligned": 4.804046154022217, + "cdr1": 1.015472412109375, + "cdr2": 0.960145890712738, + "cdr3": 3.3776731491088867, + "cdr1_fw_aligned": 4.870069980621338, + "cdr2_fw_aligned": 4.256789207458496, + "cdr3_fw_aligned": 4.992883682250977, + "num_residues": 229, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "B", + "total": 2.5052952766418457, + "cdr": 1.8513470888137817, + "framework": 2.263171911239624, + "cdr_fw_aligned": 4.201644420623779, + "cdr1": 0.2807670533657074, + "cdr2": 1.860000491142273, + "cdr3": 0.28678691387176514, + "cdr1_fw_aligned": 4.0870866775512695, + "cdr2_fw_aligned": 5.227364540100098, + "cdr3_fw_aligned": 3.552666664123535, + "num_residues": 218, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 916, + "num_gt_atoms": 916, + "num_aligned_atoms": 916 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 872, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + } +} \ No newline at end of file diff --git a/8u5l_J_j_A_sample_0_rmsd.json b/8u5l_J_j_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0f1a6dc9cbd89f03b41556d5d549f4a6e11a8c7f --- /dev/null +++ b/8u5l_J_j_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u5l_J_j_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.2290725708007812, + "cdr": 1.6048564910888672, + "framework": 1.1192647218704224, + "cdr_fw_aligned": 2.020667552947998 + }, + "num_pred_atoms": 3638, + "num_gt_atoms": 3428, + "num_aligned_atoms": 3260, + "alignment_coverage": { + "pred_coverage": 0.8960967564595932, + "gt_coverage": 0.9509918319719953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "J", + "total": 1.2290725708007812, + "cdr": 1.6504883766174316, + "framework": 1.1351032257080078, + "cdr_fw_aligned": 1.9625210762023926, + "cdr1": 0.933116614818573, + "cdr2": 0.6249719858169556, + "cdr3": 2.1745550632476807, + "cdr1_fw_aligned": 1.1752182245254517, + "cdr2_fw_aligned": 1.1418731212615967, + "cdr3_fw_aligned": 2.6605777740478516, + "num_residues": 226, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "J", + "total": 1.2290725708007812, + "cdr": 1.5592246055603027, + "framework": 1.103426218032837, + "cdr_fw_aligned": 2.0788140296936035, + "cdr1": 0.8570808172225952, + "cdr2": 0.34469127655029297, + "cdr3": 1.7790508270263672, + "cdr1_fw_aligned": 1.3432320356369019, + "cdr2_fw_aligned": 0.920107901096344, + "cdr3_fw_aligned": 3.015500068664551, + "num_residues": 226, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1819, + "num_gt_atoms": 1714, + "num_aligned_atoms": 1630 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1819, + "num_gt_atoms": 1714, + "num_aligned_atoms": 1630 + } +} \ No newline at end of file diff --git a/8u5l_J_j_A_sample_1_rmsd.json b/8u5l_J_j_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..446fbb05dd662fa8799db89151da846ed2b8447c --- /dev/null +++ b/8u5l_J_j_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8u5l_J_j_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2381935119628906, + "cdr": 1.576245367527008, + "framework": 1.1508293747901917, + "cdr_fw_aligned": 1.905403733253479 + }, + "num_pred_atoms": 3638, + "num_gt_atoms": 3428, + "num_aligned_atoms": 3260, + "alignment_coverage": { + "pred_coverage": 0.8960967564595932, + "gt_coverage": 0.9509918319719953, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "J", + "total": 1.2381935119628906, + "cdr": 1.7011586427688599, + "framework": 1.1329132318496704, + "cdr_fw_aligned": 2.037715196609497, + "cdr1": 0.8074941635131836, + "cdr2": 0.6344197392463684, + "cdr3": 2.150913953781128, + "cdr1_fw_aligned": 1.179356575012207, + "cdr2_fw_aligned": 1.2620635032653809, + "cdr3_fw_aligned": 2.754868507385254, + "num_residues": 226, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "J", + "total": 1.2381935119628906, + "cdr": 1.4513320922851562, + "framework": 1.168745517730713, + "cdr_fw_aligned": 1.773092269897461, + "cdr1": 1.6794158220291138, + "cdr2": 0.33439770340919495, + "cdr3": 1.4694398641586304, + "cdr1_fw_aligned": 2.0347485542297363, + "cdr2_fw_aligned": 1.0955300331115723, + "cdr3_fw_aligned": 1.8159332275390625, + "num_residues": 226, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1819, + "num_gt_atoms": 1714, + "num_aligned_atoms": 1630 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1819, + "num_gt_atoms": 1714, + "num_aligned_atoms": 1630 + } +} \ No newline at end of file diff --git a/8udz_C_D_B_sample_0_rmsd_backbone.json b/8udz_C_D_B_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..010acae254f519305195832704d356ec6403a4ad --- /dev/null +++ b/8udz_C_D_B_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8udz_C_D_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 3.1331706047058105, + "cdr": 1.600878655910492, + "framework": 2.8793678283691406, + "cdr_fw_aligned": 4.99278450012207 + }, + "num_pred_atoms": 1804, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9623059866962306, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.7592856884002686, + "cdr": 2.475989580154419, + "framework": 2.6009926795959473, + "cdr_fw_aligned": 4.174529075622559, + "cdr1": 0.3448925018310547, + "cdr2": 0.28920695185661316, + "cdr3": 1.9785211086273193, + "cdr1_fw_aligned": 4.79189395904541, + "cdr2_fw_aligned": 4.157993316650391, + "cdr3_fw_aligned": 3.7771174907684326, + "num_residues": 220, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 3.5070555210113525, + "cdr": 0.7257677316665649, + "framework": 3.157742977142334, + "cdr_fw_aligned": 5.811039924621582, + "cdr1": 0.522590696811676, + "cdr2": 0.23073942959308624, + "cdr3": 0.5234102606773376, + "cdr1_fw_aligned": 6.908593654632568, + "cdr2_fw_aligned": 4.442630767822266, + "cdr3_fw_aligned": 5.118424415588379, + "num_residues": 214, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 932, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 872, + "num_gt_atoms": 856, + "num_aligned_atoms": 856 + } +} \ No newline at end of file diff --git a/8ukh_H_L_A_sample_1_rmsd.json b/8ukh_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..40ded70a5cb6b4711c2bfad4ba571de02f1e535b --- /dev/null +++ b/8ukh_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ukh_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.989445984363556, + "cdr": 1.335845023393631, + "framework": 1.891058623790741, + "cdr_fw_aligned": 2.9360880851745605 + }, + "num_pred_atoms": 3213, + "num_gt_atoms": 3244, + "num_aligned_atoms": 3179, + "alignment_coverage": { + "pred_coverage": 0.9894179894179894, + "gt_coverage": 0.9799630086313194, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.984653353691101, + "cdr": 1.7298307418823242, + "framework": 1.9476871490478516, + "cdr_fw_aligned": 2.4575436115264893, + "cdr1": 0.5532708168029785, + "cdr2": 0.8917363286018372, + "cdr3": 2.1934897899627686, + "cdr1_fw_aligned": 2.2176337242126465, + "cdr2_fw_aligned": 2.5473098754882812, + "cdr3_fw_aligned": 2.5614309310913086, + "num_residues": 217, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "L", + "total": 1.9942386150360107, + "cdr": 0.9418593049049377, + "framework": 1.8344300985336304, + "cdr_fw_aligned": 3.414632558822632, + "cdr1": 0.924787163734436, + "cdr2": 0.2878062427043915, + "cdr3": 0.9540452361106873, + "cdr1_fw_aligned": 3.946364641189575, + "cdr2_fw_aligned": 2.546753406524658, + "cdr3_fw_aligned": 3.2282590866088867, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1611, + "num_gt_atoms": 1613, + "num_aligned_atoms": 1589 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1602, + "num_gt_atoms": 1631, + "num_aligned_atoms": 1590 + } +} \ No newline at end of file diff --git a/8ukh_H_L_A_sample_2_rmsd.json b/8ukh_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..832dcfd247664c02285861362608b98d33c00a73 --- /dev/null +++ b/8ukh_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ukh_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.822621762752533, + "cdr": 1.3620143830776215, + "framework": 1.7236959338188171, + "cdr_fw_aligned": 2.7663769721984863 + }, + "num_pred_atoms": 3213, + "num_gt_atoms": 3244, + "num_aligned_atoms": 3179, + "alignment_coverage": { + "pred_coverage": 0.9894179894179894, + "gt_coverage": 0.9799630086313194, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.573752760887146, + "cdr": 1.8444771766662598, + "framework": 1.5029654502868652, + "cdr_fw_aligned": 2.319169282913208, + "cdr1": 1.0996838808059692, + "cdr2": 0.9160308241844177, + "cdr3": 2.3008508682250977, + "cdr1_fw_aligned": 1.8295135498046875, + "cdr2_fw_aligned": 1.3037010431289673, + "cdr3_fw_aligned": 3.131608247756958, + "num_residues": 217, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "L", + "total": 2.07149076461792, + "cdr": 0.8795515894889832, + "framework": 1.944426417350769, + "cdr_fw_aligned": 3.2135846614837646, + "cdr1": 0.7489004135131836, + "cdr2": 0.27981090545654297, + "cdr3": 0.9117210507392883, + "cdr1_fw_aligned": 4.128299236297607, + "cdr2_fw_aligned": 2.3855326175689697, + "cdr3_fw_aligned": 2.2410240173339844, + "num_residues": 210, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1611, + "num_gt_atoms": 1613, + "num_aligned_atoms": 1589 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1602, + "num_gt_atoms": 1631, + "num_aligned_atoms": 1590 + } +} \ No newline at end of file diff --git a/8ulj_H_L_AB_sample_2_rmsd.json b/8ulj_H_L_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..a3839cc6119b578baf769f0b277647969eb033c5 --- /dev/null +++ b/8ulj_H_L_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ulj_H_L_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.748711585998535, + "cdr": 0.8578562438488007, + "framework": 2.779516100883484, + "cdr_fw_aligned": 2.689043879508972 + }, + "num_pred_atoms": 3398, + "num_gt_atoms": 3131, + "num_aligned_atoms": 3046, + "alignment_coverage": { + "pred_coverage": 0.8964096527369041, + "gt_coverage": 0.9728521239220697, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.146949291229248, + "cdr": 1.014351487159729, + "framework": 3.1393532752990723, + "cdr_fw_aligned": 3.5494940280914307, + "cdr1": 1.0754305124282837, + "cdr2": 0.4898342788219452, + "cdr3": 0.819443941116333, + "cdr1_fw_aligned": 4.262319564819336, + "cdr2_fw_aligned": 3.9213199615478516, + "cdr3_fw_aligned": 2.819288492202759, + "num_residues": 217, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.3504738807678223, + "cdr": 0.7013610005378723, + "framework": 2.4196789264678955, + "cdr_fw_aligned": 1.8285937309265137, + "cdr1": 0.7957048416137695, + "cdr2": 0.43864375352859497, + "cdr3": 0.4640568196773529, + "cdr1_fw_aligned": 2.127063274383545, + "cdr2_fw_aligned": 1.9715160131454468, + "cdr3_fw_aligned": 1.245783805847168, + "num_residues": 209, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1796, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1580 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1602, + "num_gt_atoms": 1514, + "num_aligned_atoms": 1466 + } +} \ No newline at end of file diff --git a/8ulj_H_L_AB_sample_2_rmsd_backbone.json b/8ulj_H_L_AB_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..11cc962eff71a687eac6f5483be10e0778fd99f9 --- /dev/null +++ b/8ulj_H_L_AB_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8ulj_H_L_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.1894160509109497, + "cdr": 0.7023775279521942, + "framework": 2.1663227677345276, + "cdr_fw_aligned": 2.623502016067505 + }, + "num_pred_atoms": 1824, + "num_gt_atoms": 1704, + "num_aligned_atoms": 1704, + "alignment_coverage": { + "pred_coverage": 0.9342105263157895, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.5488874912261963, + "cdr": 0.8151493668556213, + "framework": 2.4753026962280273, + "cdr_fw_aligned": 3.466890811920166, + "cdr1": 0.6451706886291504, + "cdr2": 0.4009454846382141, + "cdr3": 0.6369376182556152, + "cdr1_fw_aligned": 4.0558085441589355, + "cdr2_fw_aligned": 4.030614852905273, + "cdr3_fw_aligned": 2.7058725357055664, + "num_residues": 217, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 1.8299446105957031, + "cdr": 0.5896056890487671, + "framework": 1.8573428392410278, + "cdr_fw_aligned": 1.7801132202148438, + "cdr1": 0.6404656767845154, + "cdr2": 0.3230804204940796, + "cdr3": 0.3843812644481659, + "cdr1_fw_aligned": 2.043999433517456, + "cdr2_fw_aligned": 1.9382323026657104, + "cdr3_fw_aligned": 1.243516206741333, + "num_residues": 209, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 968, + "num_gt_atoms": 868, + "num_aligned_atoms": 868 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 836, + "num_aligned_atoms": 836 + } +} \ No newline at end of file diff --git a/8ulj_H_L_AB_sample_3_rmsd.json b/8ulj_H_L_AB_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..260cba951fa04ea69857d1c5d12676e026b5670d --- /dev/null +++ b/8ulj_H_L_AB_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8ulj_H_L_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.468854069709778, + "cdr": 0.8288067281246185, + "framework": 2.5501564741134644, + "cdr_fw_aligned": 1.7206621170043945 + }, + "num_pred_atoms": 3398, + "num_gt_atoms": 3131, + "num_aligned_atoms": 3046, + "alignment_coverage": { + "pred_coverage": 0.8964096527369041, + "gt_coverage": 0.9728521239220697, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.805866241455078, + "cdr": 0.9915906190872192, + "framework": 2.873751401901245, + "cdr_fw_aligned": 2.219006061553955, + "cdr1": 0.7367172241210938, + "cdr2": 0.27992579340934753, + "cdr3": 1.0565930604934692, + "cdr1_fw_aligned": 2.3338100910186768, + "cdr2_fw_aligned": 1.9414453506469727, + "cdr3_fw_aligned": 2.279303550720215, + "num_residues": 217, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 2.1318418979644775, + "cdr": 0.6660228371620178, + "framework": 2.2265615463256836, + "cdr_fw_aligned": 1.222318172454834, + "cdr1": 0.7568293809890747, + "cdr2": 0.4567323625087738, + "cdr3": 0.4549717605113983, + "cdr1_fw_aligned": 1.309604287147522, + "cdr2_fw_aligned": 1.1701949834823608, + "cdr3_fw_aligned": 1.1415224075317383, + "num_residues": 209, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1796, + "num_gt_atoms": 1617, + "num_aligned_atoms": 1580 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1602, + "num_gt_atoms": 1514, + "num_aligned_atoms": 1466 + } +} \ No newline at end of file diff --git a/8uo9_B__A_sample_3_rmsd.json b/8uo9_B__A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3d3396175a46f0ef4173a6223a02e22388ebd596 --- /dev/null +++ b/8uo9_B__A_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8uo9_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.9038634300231934, + "cdr": 2.1880977153778076, + "framework": 1.7277936935424805, + "cdr_fw_aligned": 2.543375015258789 + }, + "num_pred_atoms": 1051, + "num_gt_atoms": 587, + "num_aligned_atoms": 587, + "alignment_coverage": { + "pred_coverage": 0.5585156993339676, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.9038634300231934, + "cdr": 2.1880977153778076, + "framework": 1.7277936935424805, + "cdr_fw_aligned": 2.543375015258789, + "cdr1": 2.456672191619873, + "cdr2": 1.8453056812286377, + "cdr3": 1.4775830507278442, + "cdr1_fw_aligned": 3.3598060607910156, + "cdr2_fw_aligned": 2.795405387878418, + "cdr3_fw_aligned": 1.676673173904419, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1051, + "num_gt_atoms": 587, + "num_aligned_atoms": 587 + } +} \ No newline at end of file diff --git a/8urf_H_L_A_sample_2_rmsd_backbone.json b/8urf_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..36b6cf814d76fc90488a0f074cc327d34827f729 --- /dev/null +++ b/8urf_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8urf_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 4.693067312240601, + "cdr": 0.4547247886657715, + "framework": 4.406489849090576, + "cdr_fw_aligned": 7.512917757034302 + }, + "num_pred_atoms": 1784, + "num_gt_atoms": 1688, + "num_aligned_atoms": 1688, + "alignment_coverage": { + "pred_coverage": 0.9461883408071748, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.104303359985352, + "cdr": 0.520333468914032, + "framework": 4.783776760101318, + "cdr_fw_aligned": 8.209577560424805, + "cdr1": 0.26835641264915466, + "cdr2": 0.11504658311605453, + "cdr3": 0.3915710151195526, + "cdr1_fw_aligned": 9.877717018127441, + "cdr2_fw_aligned": 8.241260528564453, + "cdr3_fw_aligned": 6.601699352264404, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "L", + "total": 4.28183126449585, + "cdr": 0.389116108417511, + "framework": 4.029202938079834, + "cdr_fw_aligned": 6.816257953643799, + "cdr1": 0.1684611737728119, + "cdr2": 0.20840731263160706, + "cdr3": 0.46187156438827515, + "cdr1_fw_aligned": 7.895535945892334, + "cdr2_fw_aligned": 6.384805202484131, + "cdr3_fw_aligned": 5.611117362976074, + "num_residues": 211, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 928, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8uwz_C_D_F_sample_1_rmsd_backbone.json b/8uwz_C_D_F_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..37f78b3466fd5672feb8bf365abcd2a479785972 --- /dev/null +++ b/8uwz_C_D_F_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8uwz_C_D_F_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.0833865404129028, + "cdr": 1.351919710636139, + "framework": 0.9513595700263977, + "cdr_fw_aligned": 1.8009072542190552 + }, + "num_pred_atoms": 1760, + "num_gt_atoms": 1684, + "num_aligned_atoms": 1684, + "alignment_coverage": { + "pred_coverage": 0.9568181818181818, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 0.8792866468429565, + "cdr": 1.0916337966918945, + "framework": 0.7105673551559448, + "cdr_fw_aligned": 1.768328070640564, + "cdr1": 0.45406851172447205, + "cdr2": 0.395452618598938, + "cdr3": 0.9562110900878906, + "cdr1_fw_aligned": 0.6973758339881897, + "cdr2_fw_aligned": 2.7588560581207275, + "cdr3_fw_aligned": 1.5366984605789185, + "num_residues": 216, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "D", + "total": 1.2874864339828491, + "cdr": 1.6122056245803833, + "framework": 1.1921517848968506, + "cdr_fw_aligned": 1.8334864377975464, + "cdr1": 0.9387636780738831, + "cdr2": 0.32062414288520813, + "cdr3": 2.2071986198425293, + "cdr1_fw_aligned": 1.0816231966018677, + "cdr2_fw_aligned": 1.1715481281280518, + "cdr3_fw_aligned": 2.6354942321777344, + "num_residues": 205, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 912, + "num_gt_atoms": 864, + "num_aligned_atoms": 864 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 820, + "num_aligned_atoms": 820 + } +} \ No newline at end of file diff --git a/8v4f_B_D_A_sample_3_rmsd_backbone.json b/8v4f_B_D_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3af9153c0ba07f3396f653bab96815745f543c38 --- /dev/null +++ b/8v4f_B_D_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8v4f_B_D_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.6527346670627594, + "cdr": 0.765706330537796, + "framework": 0.5790810286998749, + "cdr_fw_aligned": 0.9115937054157257 + }, + "num_pred_atoms": 892, + "num_gt_atoms": 888, + "num_aligned_atoms": 888, + "alignment_coverage": { + "pred_coverage": 0.9955156950672646, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 0.6327624917030334, + "cdr": 0.9693713188171387, + "framework": 0.4680330753326416, + "cdr_fw_aligned": 1.1791692972183228, + "cdr1": 0.33903080224990845, + "cdr2": 0.24836328625679016, + "cdr3": 1.1016318798065186, + "cdr1_fw_aligned": 0.6205849051475525, + "cdr2_fw_aligned": 0.5195237398147583, + "cdr3_fw_aligned": 1.6717854738235474, + "num_residues": 116, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "D", + "total": 0.6727068424224854, + "cdr": 0.5620413422584534, + "framework": 0.6901289820671082, + "cdr_fw_aligned": 0.6440181136131287, + "cdr1": 0.6351833343505859, + "cdr2": 0.2907852828502655, + "cdr3": 0.42620980739593506, + "cdr1_fw_aligned": 0.7221698760986328, + "cdr2_fw_aligned": 0.47885677218437195, + "cdr3_fw_aligned": 0.6535931825637817, + "num_residues": 106, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 468, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 424, + "num_gt_atoms": 424, + "num_aligned_atoms": 424 + } +} \ No newline at end of file diff --git a/8v5l_H_L_A_sample_2_rmsd_backbone.json b/8v5l_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b800452f408ca269f2d3d600805cc07c44bb3d30 --- /dev/null +++ b/8v5l_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8v5l_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.192336767911911, + "cdr": 0.6624043136835098, + "framework": 1.164636492729187, + "cdr_fw_aligned": 1.5086280703544617 + }, + "num_pred_atoms": 1828, + "num_gt_atoms": 1744, + "num_aligned_atoms": 1744, + "alignment_coverage": { + "pred_coverage": 0.9540481400437637, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4653767347335815, + "cdr": 0.9256775975227356, + "framework": 1.4654682874679565, + "cdr_fw_aligned": 1.531455397605896, + "cdr1": 0.47385260462760925, + "cdr2": 0.36993408203125, + "cdr3": 0.8360947966575623, + "cdr1_fw_aligned": 1.7333625555038452, + "cdr2_fw_aligned": 1.5452340841293335, + "cdr3_fw_aligned": 1.3927115201950073, + "num_residues": 224, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9192968010902405, + "cdr": 0.39913102984428406, + "framework": 0.8638046979904175, + "cdr_fw_aligned": 1.4858007431030273, + "cdr1": 0.27448445558547974, + "cdr2": 0.3490370213985443, + "cdr3": 0.38027137517929077, + "cdr1_fw_aligned": 1.5422300100326538, + "cdr2_fw_aligned": 0.988829493522644, + "cdr3_fw_aligned": 1.697208046913147, + "num_residues": 212, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 972, + "num_gt_atoms": 896, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8v7o_H_L_A_sample_3_rmsd_backbone.json b/8v7o_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..73e0abe1216a9146dd0058b87e5a13d61de9ef9d --- /dev/null +++ b/8v7o_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8v7o_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.7426047921180725, + "cdr": 2.4851185083389282, + "framework": 1.038313865661621, + "cdr_fw_aligned": 3.286747395992279 + }, + "num_pred_atoms": 936, + "num_gt_atoms": 928, + "num_aligned_atoms": 928, + "alignment_coverage": { + "pred_coverage": 0.9914529914529915, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4004292488098145, + "cdr": 3.7121994495391846, + "framework": 1.1134228706359863, + "cdr_fw_aligned": 5.142513751983643, + "cdr1": 0.8734849691390991, + "cdr2": 0.41215360164642334, + "cdr3": 2.763148307800293, + "cdr1_fw_aligned": 1.7213140726089478, + "cdr2_fw_aligned": 1.8242053985595703, + "cdr3_fw_aligned": 6.550886154174805, + "num_residues": 123, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0847803354263306, + "cdr": 1.2580375671386719, + "framework": 0.9632048606872559, + "cdr_fw_aligned": 1.4309810400009155, + "cdr1": 0.7236028909683228, + "cdr2": 0.5836143493652344, + "cdr3": 1.241875410079956, + "cdr1_fw_aligned": 1.1653673648834229, + "cdr2_fw_aligned": 0.7038266062736511, + "cdr3_fw_aligned": 1.9300615787506104, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 500, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 436, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8vuh_H_L_A_sample_2_rmsd_backbone.json b/8vuh_H_L_A_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..9ce6e5462484dd0e2b62addcc58d69e2c03bed74 --- /dev/null +++ b/8vuh_H_L_A_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuh_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4196365475654602, + "cdr": 1.8151728510856628, + "framework": 1.2229830026626587, + "cdr_fw_aligned": 2.0192915201187134 + }, + "num_pred_atoms": 904, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.7737504243850708, + "cdr": 2.5276410579681396, + "framework": 1.4121325016021729, + "cdr_fw_aligned": 2.867173433303833, + "cdr1": 0.7823498249053955, + "cdr2": 0.8767589330673218, + "cdr3": 2.5575191974639893, + "cdr1_fw_aligned": 1.1762659549713135, + "cdr2_fw_aligned": 1.3647358417510986, + "cdr3_fw_aligned": 4.010404586791992, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.0655226707458496, + "cdr": 1.102704644203186, + "framework": 1.0338335037231445, + "cdr_fw_aligned": 1.1714096069335938, + "cdr1": 0.9703978896141052, + "cdr2": 0.6956358551979065, + "cdr3": 0.7986012697219849, + "cdr1_fw_aligned": 1.2520374059677124, + "cdr2_fw_aligned": 1.2745819091796875, + "cdr3_fw_aligned": 0.9453570246696472, + "num_residues": 109, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 468, + "num_gt_atoms": 468, + "num_aligned_atoms": 468 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 436, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8vut_H_L_A_sample_4_rmsd_backbone.json b/8vut_H_L_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5b93672e11d37088766bc711fc9af9eb179bc77b --- /dev/null +++ b/8vut_H_L_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8vut_H_L_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.1532773971557617, + "cdr": 1.1371490061283112, + "framework": 2.066543161869049, + "cdr_fw_aligned": 2.968081474304199 + }, + "num_pred_atoms": 1716, + "num_gt_atoms": 1716, + "num_aligned_atoms": 1716, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4685750007629395, + "cdr": 1.3910781145095825, + "framework": 2.405751943588257, + "cdr_fw_aligned": 3.0807371139526367, + "cdr1": 0.7708778977394104, + "cdr2": 0.9689838886260986, + "cdr3": 1.553551435470581, + "cdr1_fw_aligned": 3.3512730598449707, + "cdr2_fw_aligned": 2.745159387588501, + "cdr3_fw_aligned": 3.075120449066162, + "num_residues": 220, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "L", + "total": 1.837979793548584, + "cdr": 0.8832198977470398, + "framework": 1.7273343801498413, + "cdr_fw_aligned": 2.8554258346557617, + "cdr1": 0.5666572451591492, + "cdr2": 0.4410540461540222, + "cdr3": 1.1045082807540894, + "cdr1_fw_aligned": 2.7769172191619873, + "cdr2_fw_aligned": 2.5367841720581055, + "cdr3_fw_aligned": 3.4217631816864014, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 880, + "num_gt_atoms": 880, + "num_aligned_atoms": 880 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 836, + "num_gt_atoms": 836, + "num_aligned_atoms": 836 + } +} \ No newline at end of file diff --git a/8vuy_H_L_A_sample_0_rmsd.json b/8vuy_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..9907e89537e85e3b566d9b530b0d685b4dc9483a --- /dev/null +++ b/8vuy_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8vuy_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.4907994866371155, + "cdr": 1.6778166890144348, + "framework": 1.3654688000679016, + "cdr_fw_aligned": 1.9905437231063843 + }, + "num_pred_atoms": 1638, + "num_gt_atoms": 1553, + "num_aligned_atoms": 1483, + "alignment_coverage": { + "pred_coverage": 0.9053724053724054, + "gt_coverage": 0.9549259497746297, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.6445058584213257, + "cdr": 1.8803437948226929, + "framework": 1.4912798404693604, + "cdr_fw_aligned": 2.328416109085083, + "cdr1": 0.9274426698684692, + "cdr2": 0.9907870292663574, + "cdr3": 1.9267607927322388, + "cdr1_fw_aligned": 1.255663275718689, + "cdr2_fw_aligned": 1.1698826551437378, + "cdr3_fw_aligned": 3.142641305923462, + "num_residues": 115, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3370931148529053, + "cdr": 1.4752895832061768, + "framework": 1.2396577596664429, + "cdr_fw_aligned": 1.6526713371276855, + "cdr1": 1.1927064657211304, + "cdr2": 0.8668675422668457, + "cdr3": 1.3961633443832397, + "cdr1_fw_aligned": 1.5747284889221191, + "cdr2_fw_aligned": 1.4398795366287231, + "cdr3_fw_aligned": 1.885258674621582, + "num_residues": 108, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 870, + "num_gt_atoms": 829, + "num_aligned_atoms": 807 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 768, + "num_gt_atoms": 724, + "num_aligned_atoms": 676 + } +} \ No newline at end of file diff --git a/8w0w_H_L_C_sample_4_rmsd_backbone.json b/8w0w_H_L_C_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..275877e9b1ddeaf4d34aafdbe00b96f2d0217e41 --- /dev/null +++ b/8w0w_H_L_C_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0w_H_L_C_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.5246219038963318, + "cdr": 1.2460148632526398, + "framework": 1.3969367146492004, + "cdr_fw_aligned": 2.410949945449829 + }, + "num_pred_atoms": 1808, + "num_gt_atoms": 1748, + "num_aligned_atoms": 1748, + "alignment_coverage": { + "pred_coverage": 0.9668141592920354, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.8588606119155884, + "cdr": 1.897289752960205, + "framework": 1.6787834167480469, + "cdr_fw_aligned": 3.0140411853790283, + "cdr1": 1.7742509841918945, + "cdr2": 0.4330008029937744, + "cdr3": 1.5759286880493164, + "cdr1_fw_aligned": 2.957125186920166, + "cdr2_fw_aligned": 2.081571578979492, + "cdr3_fw_aligned": 3.318862199783325, + "num_residues": 224, + "num_cdr_residues": 29 + }, + "light_chain": { + "chain_id": "L", + "total": 1.1903831958770752, + "cdr": 0.5947399735450745, + "framework": 1.115090012550354, + "cdr_fw_aligned": 1.8078587055206299, + "cdr1": 0.33864104747772217, + "cdr2": 0.11325943470001221, + "cdr3": 0.6588157415390015, + "cdr1_fw_aligned": 2.268089532852173, + "cdr2_fw_aligned": 1.6355750560760498, + "cdr3_fw_aligned": 1.1969077587127686, + "num_residues": 213, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 948, + "num_gt_atoms": 896, + "num_aligned_atoms": 896 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8w0y_A_B_D_sample_3_rmsd_backbone.json b/8w0y_A_B_D_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0422bb58e25148972359bd23e3f34583bad5b899 --- /dev/null +++ b/8w0y_A_B_D_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w0y_A_B_D_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.0556362569332123, + "cdr": 1.2818826138973236, + "framework": 0.9560050666332245, + "cdr_fw_aligned": 1.6502944827079773 + }, + "num_pred_atoms": 1800, + "num_gt_atoms": 1756, + "num_aligned_atoms": 1756, + "alignment_coverage": { + "pred_coverage": 0.9755555555555555, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 1.3316819667816162, + "cdr": 1.9738487005233765, + "framework": 1.1730114221572876, + "cdr_fw_aligned": 2.164921522140503, + "cdr1": 2.119863748550415, + "cdr2": 0.38614049553871155, + "cdr3": 0.8468590974807739, + "cdr1_fw_aligned": 3.506959915161133, + "cdr2_fw_aligned": 1.8190970420837402, + "cdr3_fw_aligned": 1.3368772268295288, + "num_residues": 226, + "num_cdr_residues": 28 + }, + "light_chain": { + "chain_id": "B", + "total": 0.7795905470848083, + "cdr": 0.5899165272712708, + "framework": 0.7389987111091614, + "cdr_fw_aligned": 1.1356674432754517, + "cdr1": 0.4417814314365387, + "cdr2": 0.2626107335090637, + "cdr3": 0.8098241686820984, + "cdr1_fw_aligned": 1.187482237815857, + "cdr2_fw_aligned": 0.8548780083656311, + "cdr3_fw_aligned": 1.2559101581573486, + "num_residues": 213, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 944, + "num_gt_atoms": 904, + "num_aligned_atoms": 904 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 856, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8w85_A_B_CD_sample_4_rmsd_backbone.json b/8w85_A_B_CD_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..78c45923b6db53819f9fbd0547ca6fdac45968f5 --- /dev/null +++ b/8w85_A_B_CD_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8w85_A_B_CD_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.805724263191223, + "cdr": 2.544572353363037, + "framework": 2.622182607650757, + "cdr_fw_aligned": 4.215839982032776 + }, + "num_pred_atoms": 1744, + "num_gt_atoms": 1688, + "num_aligned_atoms": 1688, + "alignment_coverage": { + "pred_coverage": 0.9678899082568807, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 3.2088778018951416, + "cdr": 3.117000102996826, + "framework": 2.972043514251709, + "cdr_fw_aligned": 4.975435256958008, + "cdr1": 1.6545689105987549, + "cdr2": 0.3410579562187195, + "cdr3": 2.851858615875244, + "cdr1_fw_aligned": 4.843825817108154, + "cdr2_fw_aligned": 4.532730579376221, + "cdr3_fw_aligned": 5.404090881347656, + "num_residues": 211, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "B", + "total": 2.4025707244873047, + "cdr": 1.972144603729248, + "framework": 2.2723217010498047, + "cdr_fw_aligned": 3.456244707107544, + "cdr1": 0.4770851135253906, + "cdr2": 2.109494686126709, + "cdr3": 1.2827271223068237, + "cdr1_fw_aligned": 4.03997278213501, + "cdr2_fw_aligned": 3.385282278060913, + "cdr3_fw_aligned": 2.5206680297851562, + "num_residues": 211, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 844, + "num_aligned_atoms": 844 + } +} \ No newline at end of file diff --git a/8wej_H_L_B_sample_0_rmsd.json b/8wej_H_L_B_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..596d9665f19c2de2ec0c63990d2c2cc65c31466c --- /dev/null +++ b/8wej_H_L_B_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wej_H_L_B_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 1.0230752825737, + "cdr": 1.1190844774246216, + "framework": 0.9839564859867096, + "cdr_fw_aligned": 1.2406355440616608 + }, + "num_pred_atoms": 3714, + "num_gt_atoms": 1753, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.44695745826602046, + "gt_coverage": 0.9469480889903024, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.1344668865203857, + "cdr": 1.463397741317749, + "framework": 1.0274453163146973, + "cdr_fw_aligned": 1.6689175367355347, + "cdr1": 1.113625407218933, + "cdr2": 0.38979974389076233, + "cdr3": 1.545842170715332, + "cdr1_fw_aligned": 1.197665810585022, + "cdr2_fw_aligned": 0.8718259930610657, + "cdr3_fw_aligned": 2.146482229232788, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9116836786270142, + "cdr": 0.7747712135314941, + "framework": 0.9404676556587219, + "cdr_fw_aligned": 0.8123535513877869, + "cdr1": 0.771000862121582, + "cdr2": 0.53071528673172, + "cdr3": 0.7854782342910767, + "cdr1_fw_aligned": 0.8359319567680359, + "cdr2_fw_aligned": 0.685722291469574, + "cdr3_fw_aligned": 0.8552252054214478, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1906, + "num_gt_atoms": 935, + "num_aligned_atoms": 888 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 818, + "num_aligned_atoms": 772 + } +} \ No newline at end of file diff --git a/8wej_H_L_B_sample_1_rmsd.json b/8wej_H_L_B_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..4d8e290edd36669afeec26d816db502dfb40d73d --- /dev/null +++ b/8wej_H_L_B_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wej_H_L_B_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.2039202749729156, + "cdr": 1.471164047718048, + "framework": 1.1127006113529205, + "cdr_fw_aligned": 1.616024136543274 + }, + "num_pred_atoms": 3714, + "num_gt_atoms": 1753, + "num_aligned_atoms": 1660, + "alignment_coverage": { + "pred_coverage": 0.44695745826602046, + "gt_coverage": 0.9469480889903024, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.4301834106445312, + "cdr": 2.0265331268310547, + "framework": 1.254438042640686, + "cdr_fw_aligned": 2.2055280208587646, + "cdr1": 1.0307377576828003, + "cdr2": 0.4425228238105774, + "cdr3": 2.2720556259155273, + "cdr1_fw_aligned": 1.230422854423523, + "cdr2_fw_aligned": 0.9921692609786987, + "cdr3_fw_aligned": 2.9791877269744873, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9776571393013, + "cdr": 0.9157949686050415, + "framework": 0.970963180065155, + "cdr_fw_aligned": 1.0265202522277832, + "cdr1": 1.0432595014572144, + "cdr2": 0.4676855802536011, + "cdr3": 0.8631020784378052, + "cdr1_fw_aligned": 1.2069529294967651, + "cdr2_fw_aligned": 0.5751600861549377, + "cdr3_fw_aligned": 0.9931367039680481, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1906, + "num_gt_atoms": 935, + "num_aligned_atoms": 888 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1808, + "num_gt_atoms": 818, + "num_aligned_atoms": 772 + } +} \ No newline at end of file diff --git a/8weo_C__B_sample_3_rmsd_backbone.json b/8weo_C__B_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0d62bd09eaa98f4128824a89e45cce41040cff0f --- /dev/null +++ b/8weo_C__B_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8weo_C__B_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.5621328353881836, + "cdr": 1.0198947191238403, + "framework": 2.4727261066436768, + "cdr_fw_aligned": 3.827591896057129 + }, + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.5621328353881836, + "cdr": 1.0198947191238403, + "framework": 2.4727261066436768, + "cdr_fw_aligned": 3.827591896057129, + "cdr1": 0.23416747152805328, + "cdr2": 0.15583884716033936, + "cdr3": 0.9461752772331238, + "cdr1_fw_aligned": 2.8648569583892822, + "cdr2_fw_aligned": 2.6400468349456787, + "cdr3_fw_aligned": 4.648563385009766, + "num_residues": 126, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 504, + "num_gt_atoms": 504, + "num_aligned_atoms": 504 + } +} \ No newline at end of file diff --git a/8wo4_B_A_F_sample_3_rmsd_backbone.json b/8wo4_B_A_F_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..8e7be1d960b617f9a9fdfafc4df39e2f9474f742 --- /dev/null +++ b/8wo4_B_A_F_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wo4_B_A_F_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 3.159078359603882, + "cdr": 0.7694586217403412, + "framework": 3.1318565607070923, + "cdr_fw_aligned": 3.6498255729675293 + }, + "num_pred_atoms": 1772, + "num_gt_atoms": 1772, + "num_aligned_atoms": 1772, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "B", + "total": 4.232608318328857, + "cdr": 0.9473726749420166, + "framework": 4.247068881988525, + "cdr_fw_aligned": 4.3497419357299805, + "cdr1": 0.29372021555900574, + "cdr2": 0.30708637833595276, + "cdr3": 1.0608761310577393, + "cdr1_fw_aligned": 5.448770523071289, + "cdr2_fw_aligned": 5.387820243835449, + "cdr3_fw_aligned": 2.7335994243621826, + "num_residues": 228, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "A", + "total": 2.0855484008789062, + "cdr": 0.5915445685386658, + "framework": 2.016644239425659, + "cdr_fw_aligned": 2.949909210205078, + "cdr1": 0.3664466142654419, + "cdr2": 0.41257986426353455, + "cdr3": 0.46376439929008484, + "cdr1_fw_aligned": 2.9653894901275635, + "cdr2_fw_aligned": 3.4447154998779297, + "cdr3_fw_aligned": 2.475715160369873, + "num_residues": 215, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 912, + "num_gt_atoms": 912, + "num_aligned_atoms": 912 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 860, + "num_gt_atoms": 860, + "num_aligned_atoms": 860 + } +} \ No newline at end of file diff --git a/8wsn_E_F_A_sample_4_rmsd.json b/8wsn_E_F_A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..d96562c10445bfac80a3c35ffe845f0c665e5262 --- /dev/null +++ b/8wsn_E_F_A_sample_4_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wsn_E_F_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.4162576794624329, + "cdr": 2.1623042821884155, + "framework": 1.1848058104515076, + "cdr_fw_aligned": 2.655290365219116 + }, + "num_pred_atoms": 3323, + "num_gt_atoms": 3286, + "num_aligned_atoms": 3190, + "alignment_coverage": { + "pred_coverage": 0.9599759253686428, + "gt_coverage": 0.970785149117468, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.3559985160827637, + "cdr": 2.049025535583496, + "framework": 1.1527942419052124, + "cdr_fw_aligned": 2.513585090637207, + "cdr1": 1.0200735330581665, + "cdr2": 0.832943320274353, + "cdr3": 1.5838563442230225, + "cdr1_fw_aligned": 1.5024609565734863, + "cdr2_fw_aligned": 1.458124041557312, + "cdr3_fw_aligned": 3.3413894176483154, + "num_residues": 214, + "num_cdr_residues": 26 + }, + "light_chain": { + "chain_id": "F", + "total": 1.476516842842102, + "cdr": 2.275583028793335, + "framework": 1.2168173789978027, + "cdr_fw_aligned": 2.7969956398010254, + "cdr1": 0.9139991402626038, + "cdr2": 0.4916362464427948, + "cdr3": 3.005891799926758, + "cdr1_fw_aligned": 1.8606715202331543, + "cdr2_fw_aligned": 1.1463078260421753, + "cdr3_fw_aligned": 3.8704817295074463, + "num_residues": 211, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1689, + "num_gt_atoms": 1658, + "num_aligned_atoms": 1597 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1634, + "num_gt_atoms": 1628, + "num_aligned_atoms": 1593 + } +} \ No newline at end of file diff --git a/8wz3_D_F_A_sample_4_rmsd_backbone.json b/8wz3_D_F_A_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ee9b13b3fe32fdbc5f3b2367ae82d754b29e8f3c --- /dev/null +++ b/8wz3_D_F_A_sample_4_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz3_D_F_A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 0.8345518112182617, + "cdr": 1.0924760699272156, + "framework": 0.7301623225212097, + "cdr_fw_aligned": 1.2058831453323364 + }, + "num_pred_atoms": 892, + "num_gt_atoms": 892, + "num_aligned_atoms": 892, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "D", + "total": 0.8632546067237854, + "cdr": 1.3556104898452759, + "framework": 0.6807526350021362, + "cdr_fw_aligned": 1.4955171346664429, + "cdr1": 0.35070255398750305, + "cdr2": 0.3508482277393341, + "cdr3": 0.9946689009666443, + "cdr1_fw_aligned": 1.024157166481018, + "cdr2_fw_aligned": 1.0488907098770142, + "cdr3_fw_aligned": 2.097212791442871, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "F", + "total": 0.805849015712738, + "cdr": 0.8293416500091553, + "framework": 0.7795720100402832, + "cdr_fw_aligned": 0.91624915599823, + "cdr1": 0.646973192691803, + "cdr2": 1.0690356492996216, + "cdr3": 0.4838116466999054, + "cdr1_fw_aligned": 0.7748785018920898, + "cdr2_fw_aligned": 1.2525988817214966, + "cdr3_fw_aligned": 0.7512019276618958, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 464, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 428, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8wz4_H_L_C_sample_3_rmsd_backbone.json b/8wz4_H_L_C_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ce1cf5848777397dc896ff99d3ce2b0696cd8649 --- /dev/null +++ b/8wz4_H_L_C_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz4_H_L_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.8914770781993866, + "cdr": 1.1657748818397522, + "framework": 0.7399541437625885, + "cdr_fw_aligned": 1.385409265756607 + }, + "num_pred_atoms": 892, + "num_gt_atoms": 892, + "num_aligned_atoms": 892, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.986602246761322, + "cdr": 1.5515953302383423, + "framework": 0.6950305700302124, + "cdr_fw_aligned": 1.935017466545105, + "cdr1": 0.35340064764022827, + "cdr2": 0.4265322685241699, + "cdr3": 0.932632327079773, + "cdr1_fw_aligned": 0.7638607621192932, + "cdr2_fw_aligned": 0.7630795836448669, + "cdr3_fw_aligned": 3.1008708477020264, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 0.7963519096374512, + "cdr": 0.7799544334411621, + "framework": 0.7848777174949646, + "cdr_fw_aligned": 0.8358010649681091, + "cdr1": 0.5500084757804871, + "cdr2": 1.0160492658615112, + "cdr3": 0.5068777799606323, + "cdr1_fw_aligned": 0.6004100441932678, + "cdr2_fw_aligned": 1.160007119178772, + "cdr3_fw_aligned": 0.7800655961036682, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 464, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 428, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8wz5_H_L_A_sample_1_rmsd.json b/8wz5_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..71f481dd9605b84e11682d24e3a80b1c9a6b07fa --- /dev/null +++ b/8wz5_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz5_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.4655075669288635, + "cdr": 1.7069092988967896, + "framework": 1.3868438601493835, + "cdr_fw_aligned": 1.8762741088867188 + }, + "num_pred_atoms": 1643, + "num_gt_atoms": 1738, + "num_aligned_atoms": 1631, + "alignment_coverage": { + "pred_coverage": 0.992696287279367, + "gt_coverage": 0.9384349827387802, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5398073196411133, + "cdr": 2.0933964252471924, + "framework": 1.367889165878296, + "cdr_fw_aligned": 2.3995208740234375, + "cdr1": 1.0950623750686646, + "cdr2": 0.6630655527114868, + "cdr3": 1.4431143999099731, + "cdr1_fw_aligned": 1.2370504140853882, + "cdr2_fw_aligned": 0.7485118508338928, + "cdr3_fw_aligned": 3.8808913230895996, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 1.3912078142166138, + "cdr": 1.3204221725463867, + "framework": 1.4057985544204712, + "cdr_fw_aligned": 1.35302734375, + "cdr1": 1.3110108375549316, + "cdr2": 1.23776113986969, + "cdr3": 1.0473957061767578, + "cdr1_fw_aligned": 1.5578066110610962, + "cdr2_fw_aligned": 1.3337894678115845, + "cdr3_fw_aligned": 1.1315652132034302, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 859, + "num_gt_atoms": 909, + "num_aligned_atoms": 855 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 784, + "num_gt_atoms": 829, + "num_aligned_atoms": 776 + } +} \ No newline at end of file diff --git a/8wz5_H_L_A_sample_2_rmsd.json b/8wz5_H_L_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..0b9b62a29ed542c4461aaff93871b4c2f8defc4f --- /dev/null +++ b/8wz5_H_L_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8wz5_H_L_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.4998599886894226, + "cdr": 1.7631211876869202, + "framework": 1.3927685022354126, + "cdr_fw_aligned": 2.0042920112609863 + }, + "num_pred_atoms": 1643, + "num_gt_atoms": 1738, + "num_aligned_atoms": 1631, + "alignment_coverage": { + "pred_coverage": 0.992696287279367, + "gt_coverage": 0.9384349827387802, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.5755728483200073, + "cdr": 2.202146053314209, + "framework": 1.3402912616729736, + "cdr_fw_aligned": 2.649627685546875, + "cdr1": 1.1468080282211304, + "cdr2": 0.5918828248977661, + "cdr3": 1.7931785583496094, + "cdr1_fw_aligned": 1.404111385345459, + "cdr2_fw_aligned": 0.7015934586524963, + "cdr3_fw_aligned": 4.291025638580322, + "num_residues": 116, + "num_cdr_residues": 20 + }, + "light_chain": { + "chain_id": "L", + "total": 1.424147129058838, + "cdr": 1.3240963220596313, + "framework": 1.4452457427978516, + "cdr_fw_aligned": 1.3589563369750977, + "cdr1": 1.1699647903442383, + "cdr2": 1.2515422105789185, + "cdr3": 1.2731366157531738, + "cdr1_fw_aligned": 1.2803502082824707, + "cdr2_fw_aligned": 1.368410348892212, + "cdr3_fw_aligned": 1.4261605739593506, + "num_residues": 107, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 859, + "num_gt_atoms": 909, + "num_aligned_atoms": 855 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 784, + "num_gt_atoms": 829, + "num_aligned_atoms": 776 + } +} \ No newline at end of file diff --git a/8x2l_H_L_B_sample_2_rmsd_backbone.json b/8x2l_H_L_B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..0a1808f50345dbbd13f032f7ceab7135f9f8c02e --- /dev/null +++ b/8x2l_H_L_B_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8x2l_H_L_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 0.7011924386024475, + "cdr": 0.8430105447769165, + "framework": 0.6360742747783661, + "cdr_fw_aligned": 0.9349067509174347 + }, + "num_pred_atoms": 1948, + "num_gt_atoms": 904, + "num_aligned_atoms": 904, + "alignment_coverage": { + "pred_coverage": 0.46406570841889117, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.8402965068817139, + "cdr": 1.1772183179855347, + "framework": 0.7219656109809875, + "cdr_fw_aligned": 1.2352098226547241, + "cdr1": 0.8745450973510742, + "cdr2": 0.30609413981437683, + "cdr3": 1.3342366218566895, + "cdr1_fw_aligned": 0.9900171160697937, + "cdr2_fw_aligned": 0.5390990972518921, + "cdr3_fw_aligned": 1.6061681509017944, + "num_residues": 119, + "num_cdr_residues": 23 + }, + "light_chain": { + "chain_id": "L", + "total": 0.5620883703231812, + "cdr": 0.5088027715682983, + "framework": 0.5501829385757446, + "cdr_fw_aligned": 0.6346036791801453, + "cdr1": 0.5313816070556641, + "cdr2": 0.4366455376148224, + "cdr3": 0.37560194730758667, + "cdr1_fw_aligned": 0.7319015264511108, + "cdr2_fw_aligned": 0.5045251250267029, + "cdr3_fw_aligned": 0.5962200164794922, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1004, + "num_gt_atoms": 476, + "num_aligned_atoms": 476 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 944, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/8xk6_H_L_A_sample_3_rmsd_backbone.json b/8xk6_H_L_A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..7f97dd64ff036223cb1ee14b9acf02329f091e5c --- /dev/null +++ b/8xk6_H_L_A_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8xk6_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 0.6658042818307877, + "cdr": 1.0615550726652145, + "framework": 0.33464178442955017, + "cdr_fw_aligned": 1.3280990421772003 + }, + "num_pred_atoms": 1952, + "num_gt_atoms": 924, + "num_aligned_atoms": 924, + "alignment_coverage": { + "pred_coverage": 0.4733606557377049, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 0.9310451745986938, + "cdr": 1.654692530632019, + "framework": 0.3424835205078125, + "cdr_fw_aligned": 2.0685508251190186, + "cdr1": 0.330856591463089, + "cdr2": 0.2411084920167923, + "cdr3": 1.8031916618347168, + "cdr1_fw_aligned": 0.6079966425895691, + "cdr2_fw_aligned": 0.555669903755188, + "cdr3_fw_aligned": 2.9886698722839355, + "num_residues": 120, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "L", + "total": 0.40056338906288147, + "cdr": 0.46841761469841003, + "framework": 0.32680004835128784, + "cdr_fw_aligned": 0.5876472592353821, + "cdr1": 0.43790724873542786, + "cdr2": 0.3359508216381073, + "cdr3": 0.32209691405296326, + "cdr1_fw_aligned": 0.6534696221351624, + "cdr2_fw_aligned": 0.402697890996933, + "cdr3_fw_aligned": 0.5930043458938599, + "num_residues": 111, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1004, + "num_gt_atoms": 480, + "num_aligned_atoms": 480 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 948, + "num_gt_atoms": 444, + "num_aligned_atoms": 444 + } +} \ No newline at end of file diff --git a/8xs3_A_B_C_sample_2_rmsd.json b/8xs3_A_B_C_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..ba6a3cc25146ab0256b4c628171187d859403291 --- /dev/null +++ b/8xs3_A_B_C_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xs3_A_B_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.9802027344703674, + "cdr": 2.8253000378608704, + "framework": 1.7531294226646423, + "cdr_fw_aligned": 3.4181764125823975 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3267, + "num_aligned_atoms": 3177, + "alignment_coverage": { + "pred_coverage": 0.9575045207956601, + "gt_coverage": 0.9724517906336089, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.398998498916626, + "cdr": 4.319201946258545, + "framework": 1.96291184425354, + "cdr_fw_aligned": 5.105703830718994, + "cdr1": 1.1591137647628784, + "cdr2": 0.8318590521812439, + "cdr3": 4.552274703979492, + "cdr1_fw_aligned": 2.8166396617889404, + "cdr2_fw_aligned": 2.805802345275879, + "cdr3_fw_aligned": 6.978268146514893, + "num_residues": 214, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "B", + "total": 1.5614069700241089, + "cdr": 1.3313981294631958, + "framework": 1.5433470010757446, + "cdr_fw_aligned": 1.7306489944458008, + "cdr1": 1.1427664756774902, + "cdr2": 0.6044798493385315, + "cdr3": 1.517346739768982, + "cdr1_fw_aligned": 1.4752908945083618, + "cdr2_fw_aligned": 2.0693299770355225, + "cdr3_fw_aligned": 1.8295938968658447, + "num_residues": 218, + "num_cdr_residues": 34 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1659, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1553 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1659, + "num_gt_atoms": 1680, + "num_aligned_atoms": 1624 + } +} \ No newline at end of file diff --git a/8xs3_A_B_C_sample_3_rmsd.json b/8xs3_A_B_C_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..96b6b255d8260338d4f8ada512321a97a6c3c4b0 --- /dev/null +++ b/8xs3_A_B_C_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xs3_A_B_C_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 4.1850985288619995, + "cdr": 2.893414556980133, + "framework": 3.9394032955169678, + "cdr_fw_aligned": 6.542763948440552 + }, + "num_pred_atoms": 3318, + "num_gt_atoms": 3267, + "num_aligned_atoms": 3177, + "alignment_coverage": { + "pred_coverage": 0.9575045207956601, + "gt_coverage": 0.9724517906336089, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 4.824672222137451, + "cdr": 4.441925525665283, + "framework": 4.53247594833374, + "cdr_fw_aligned": 7.41733980178833, + "cdr1": 1.2567886114120483, + "cdr2": 0.9650658369064331, + "cdr3": 4.523950099945068, + "cdr1_fw_aligned": 8.041386604309082, + "cdr2_fw_aligned": 7.426146507263184, + "cdr3_fw_aligned": 6.94995641708374, + "num_residues": 214, + "num_cdr_residues": 24 + }, + "light_chain": { + "chain_id": "B", + "total": 3.545524835586548, + "cdr": 1.344903588294983, + "framework": 3.3463306427001953, + "cdr_fw_aligned": 5.668188095092773, + "cdr1": 1.1589041948318481, + "cdr2": 0.6249077916145325, + "cdr3": 1.3166433572769165, + "cdr1_fw_aligned": 6.226585865020752, + "cdr2_fw_aligned": 5.376140117645264, + "cdr3_fw_aligned": 4.949267387390137, + "num_residues": 218, + "num_cdr_residues": 34 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1659, + "num_gt_atoms": 1587, + "num_aligned_atoms": 1553 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1659, + "num_gt_atoms": 1680, + "num_aligned_atoms": 1624 + } +} \ No newline at end of file diff --git a/8xse_H_L_A_sample_0_rmsd.json b/8xse_H_L_A_sample_0_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..41938f0c81a5eff4ab049e4eda5caf21ca67420b --- /dev/null +++ b/8xse_H_L_A_sample_0_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xse_H_L_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.757712125778198, + "cdr": 2.069940447807312, + "framework": 4.541293501853943, + "cdr_fw_aligned": 6.986575126647949 + }, + "num_pred_atoms": 3260, + "num_gt_atoms": 3269, + "num_aligned_atoms": 3192, + "alignment_coverage": { + "pred_coverage": 0.9791411042944785, + "gt_coverage": 0.9764453961456103, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 5.443842887878418, + "cdr": 2.9899516105651855, + "framework": 5.290628433227539, + "cdr_fw_aligned": 7.126321792602539, + "cdr1": 0.8382247090339661, + "cdr2": 0.8524212837219238, + "cdr3": 2.89438533782959, + "cdr1_fw_aligned": 9.683991432189941, + "cdr2_fw_aligned": 8.014126777648926, + "cdr3_fw_aligned": 5.131494522094727, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 4.0715813636779785, + "cdr": 1.1499292850494385, + "framework": 3.7919585704803467, + "cdr_fw_aligned": 6.846828460693359, + "cdr1": 0.8827979564666748, + "cdr2": 0.9046029448509216, + "cdr3": 0.9080962538719177, + "cdr1_fw_aligned": 7.4322590827941895, + "cdr2_fw_aligned": 5.345181941986084, + "cdr3_fw_aligned": 6.857777118682861, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1642, + "num_gt_atoms": 1658, + "num_aligned_atoms": 1609 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 1611, + "num_aligned_atoms": 1583 + } +} \ No newline at end of file diff --git a/8xse_H_L_A_sample_1_rmsd.json b/8xse_H_L_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b41ee3b6bc048b7468f26d554b178e8ef4365498 --- /dev/null +++ b/8xse_H_L_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8xse_H_L_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.0989062190055847, + "cdr": 1.4229953289031982, + "framework": 2.048125743865967, + "cdr_fw_aligned": 2.6998380422592163 + }, + "num_pred_atoms": 3260, + "num_gt_atoms": 3269, + "num_aligned_atoms": 3192, + "alignment_coverage": { + "pred_coverage": 0.9791411042944785, + "gt_coverage": 0.9764453961456103, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.4953510761260986, + "cdr": 1.7893977165222168, + "framework": 2.4591028690338135, + "cdr_fw_aligned": 2.940903902053833, + "cdr1": 0.856539249420166, + "cdr2": 0.9158505201339722, + "cdr3": 1.8002433776855469, + "cdr1_fw_aligned": 3.6958835124969482, + "cdr2_fw_aligned": 3.2009007930755615, + "cdr3_fw_aligned": 2.4062139987945557, + "num_residues": 223, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 1.7024613618850708, + "cdr": 1.0565929412841797, + "framework": 1.6371486186981201, + "cdr_fw_aligned": 2.4587721824645996, + "cdr1": 0.8785514831542969, + "cdr2": 0.9157227277755737, + "cdr3": 0.8913424015045166, + "cdr1_fw_aligned": 2.590629816055298, + "cdr2_fw_aligned": 1.8254870176315308, + "cdr3_fw_aligned": 2.6188223361968994, + "num_residues": 212, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1642, + "num_gt_atoms": 1658, + "num_aligned_atoms": 1609 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1618, + "num_gt_atoms": 1611, + "num_aligned_atoms": 1583 + } +} \ No newline at end of file diff --git a/8y0r_H_L_2_sample_2_rmsd_backbone.json b/8y0r_H_L_2_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..f2b6edf9749d124c56dbbd0a243feaf263d5e2fc --- /dev/null +++ b/8y0r_H_L_2_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8y0r_H_L_2_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.1354568302631378, + "cdr": 1.6225422620773315, + "framework": 0.6574379652738571, + "cdr_fw_aligned": 2.080835461616516 + }, + "num_pred_atoms": 928, + "num_gt_atoms": 928, + "num_aligned_atoms": 928, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "H", + "total": 1.2843587398529053, + "cdr": 2.1357808113098145, + "framework": 0.450704425573349, + "cdr_fw_aligned": 2.8208820819854736, + "cdr1": 0.3136673867702484, + "cdr2": 0.19071631133556366, + "cdr3": 1.795426368713379, + "cdr1_fw_aligned": 0.4360944330692291, + "cdr2_fw_aligned": 0.4489896297454834, + "cdr3_fw_aligned": 3.8942158222198486, + "num_residues": 123, + "num_cdr_residues": 27 + }, + "light_chain": { + "chain_id": "L", + "total": 0.9865549206733704, + "cdr": 1.1093037128448486, + "framework": 0.8641715049743652, + "cdr_fw_aligned": 1.3407888412475586, + "cdr1": 0.43282532691955566, + "cdr2": 0.38986721634864807, + "cdr3": 1.448663592338562, + "cdr1_fw_aligned": 0.6278213262557983, + "cdr2_fw_aligned": 0.760712742805481, + "cdr3_fw_aligned": 2.1484968662261963, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 492, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 436, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8y4c_H_L_A_sample_3_rmsd.json b/8y4c_H_L_A_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..331b1f4c37d3e36223a04574d68d62b52c004890 --- /dev/null +++ b/8y4c_H_L_A_sample_3_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8y4c_H_L_A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.707427740097046, + "cdr": 2.516290843486786, + "framework": 1.2750888466835022, + "cdr_fw_aligned": 2.8937143087387085 + }, + "num_pred_atoms": 1708, + "num_gt_atoms": 1782, + "num_aligned_atoms": 1679, + "alignment_coverage": { + "pred_coverage": 0.9830210772833724, + "gt_coverage": 0.9421997755331089, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 2.000067949295044, + "cdr": 3.137995719909668, + "framework": 1.3749480247497559, + "cdr_fw_aligned": 3.739506483078003, + "cdr1": 1.1758337020874023, + "cdr2": 0.47619882225990295, + "cdr3": 3.6442465782165527, + "cdr1_fw_aligned": 1.439400315284729, + "cdr2_fw_aligned": 0.9396336674690247, + "cdr3_fw_aligned": 4.974044322967529, + "num_residues": 126, + "num_cdr_residues": 30 + }, + "light_chain": { + "chain_id": "L", + "total": 1.4147875308990479, + "cdr": 1.8945859670639038, + "framework": 1.1752296686172485, + "cdr_fw_aligned": 2.047922134399414, + "cdr1": 2.3931620121002197, + "cdr2": 0.7241418957710266, + "cdr3": 0.9516812562942505, + "cdr1_fw_aligned": 2.7913196086883545, + "cdr2_fw_aligned": 1.116199254989624, + "cdr3_fw_aligned": 1.3232253789901733, + "num_residues": 111, + "num_cdr_residues": 32 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 932, + "num_gt_atoms": 969, + "num_aligned_atoms": 916 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 776, + "num_gt_atoms": 813, + "num_aligned_atoms": 763 + } +} \ No newline at end of file diff --git a/8yj5_C__A_sample_2_rmsd.json b/8yj5_C__A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..84b97be6fa6df1afbf39c2ba6b2e1f2fd109614f --- /dev/null +++ b/8yj5_C__A_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "8yj5_C__A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.358153820037842, + "cdr": 3.399475336074829, + "framework": 1.9552637338638306, + "cdr_fw_aligned": 3.684852361679077 + }, + "num_pred_atoms": 976, + "num_gt_atoms": 955, + "num_aligned_atoms": 899, + "alignment_coverage": { + "pred_coverage": 0.9211065573770492, + "gt_coverage": 0.9413612565445026, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 2.358153820037842, + "cdr": 3.399475336074829, + "framework": 1.9552637338638306, + "cdr_fw_aligned": 3.684852361679077, + "cdr1": 1.5873618125915527, + "cdr2": 1.8689028024673462, + "cdr3": 4.019101619720459, + "cdr1_fw_aligned": 2.4357523918151855, + "cdr2_fw_aligned": 2.319091320037842, + "cdr3_fw_aligned": 4.408065319061279, + "num_residues": 127, + "num_cdr_residues": 29 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 976, + "num_gt_atoms": 955, + "num_aligned_atoms": 899 + } +} \ No newline at end of file diff --git a/8yww_E_D_A_sample_1_rmsd_backbone.json b/8yww_E_D_A_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d2b06c5d1336a3ad82559ae7d25bcdc8d9312b2e --- /dev/null +++ b/8yww_E_D_A_sample_1_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8yww_E_D_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.622130572795868, + "cdr": 1.3722857534885406, + "framework": 1.5814712047576904, + "cdr_fw_aligned": 1.7995481491088867 + }, + "num_pred_atoms": 1720, + "num_gt_atoms": 1720, + "num_aligned_atoms": 1720, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.589979648590088, + "cdr": 2.123328685760498, + "framework": 1.4466520547866821, + "cdr_fw_aligned": 2.6560568809509277, + "cdr1": 0.5817684531211853, + "cdr2": 0.620477557182312, + "cdr3": 2.2557520866394043, + "cdr1_fw_aligned": 1.29852294921875, + "cdr2_fw_aligned": 1.502919316291809, + "cdr3_fw_aligned": 3.727536201477051, + "num_residues": 218, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "D", + "total": 1.654281497001648, + "cdr": 0.6212428212165833, + "framework": 1.7162903547286987, + "cdr_fw_aligned": 0.9430394172668457, + "cdr1": 0.4361245930194855, + "cdr2": 0.3635712265968323, + "cdr3": 0.379731148481369, + "cdr1_fw_aligned": 1.2567843198776245, + "cdr2_fw_aligned": 1.0376447439193726, + "cdr3_fw_aligned": 0.49833810329437256, + "num_residues": 212, + "num_cdr_residues": 21 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 872, + "num_gt_atoms": 872, + "num_aligned_atoms": 872 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 848, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/8yww_E_D_A_sample_2_rmsd.json b/8yww_E_D_A_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..483ad17b2018043c4c91878ba2081b540aefc851 --- /dev/null +++ b/8yww_E_D_A_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "8yww_E_D_A_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.1524018049240112, + "cdr": 1.952621579170227, + "framework": 3.0955899953842163, + "cdr_fw_aligned": 3.9349191188812256 + }, + "num_pred_atoms": 3245, + "num_gt_atoms": 3263, + "num_aligned_atoms": 3233, + "alignment_coverage": { + "pred_coverage": 0.9963020030816641, + "gt_coverage": 0.9908060067422617, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 3.082686185836792, + "cdr": 2.590744733810425, + "framework": 2.990400552749634, + "cdr_fw_aligned": 4.303946495056152, + "cdr1": 0.8632816076278687, + "cdr2": 0.9040165543556213, + "cdr3": 2.338698387145996, + "cdr1_fw_aligned": 3.3895246982574463, + "cdr2_fw_aligned": 3.617709159851074, + "cdr3_fw_aligned": 5.184595584869385, + "num_residues": 218, + "num_cdr_residues": 21 + }, + "light_chain": { + "chain_id": "D", + "total": 3.2221174240112305, + "cdr": 1.3144984245300293, + "framework": 3.200779438018799, + "cdr_fw_aligned": 3.565891742706299, + "cdr1": 0.8704925179481506, + "cdr2": 1.2162636518478394, + "cdr3": 1.4331756830215454, + "cdr1_fw_aligned": 4.559911251068115, + "cdr2_fw_aligned": 2.8378865718841553, + "cdr3_fw_aligned": 2.808953285217285, + "num_residues": 212, + "num_cdr_residues": 21 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1600, + "num_gt_atoms": 1618, + "num_aligned_atoms": 1588 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1645, + "num_gt_atoms": 1645, + "num_aligned_atoms": 1645 + } +} \ No newline at end of file diff --git a/8zby_H_D_A_sample_0_rmsd_backbone.json b/8zby_H_D_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..d757586f5611f6851d836cbb15707e814bba744b --- /dev/null +++ b/8zby_H_D_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zby_H_D_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 5.880569219589233, + "cdr": 1.8978257179260254, + "framework": 5.485602021217346, + "cdr_fw_aligned": 9.132684230804443 + }, + "num_pred_atoms": 1812, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9580573951434879, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 4.33144474029541, + "cdr": 2.642505168914795, + "framework": 3.982475519180298, + "cdr_fw_aligned": 7.459527015686035, + "cdr1": 0.6326940059661865, + "cdr2": 1.084047555923462, + "cdr3": 2.5119969844818115, + "cdr1_fw_aligned": 5.963782787322998, + "cdr2_fw_aligned": 5.734476089477539, + "cdr3_fw_aligned": 8.428497314453125, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "D", + "total": 7.429693698883057, + "cdr": 1.1531462669372559, + "framework": 6.9887285232543945, + "cdr_fw_aligned": 10.805841445922852, + "cdr1": 0.9857699871063232, + "cdr2": 0.5030903816223145, + "cdr3": 0.5594599843025208, + "cdr1_fw_aligned": 12.124824523925781, + "cdr2_fw_aligned": 9.860701560974121, + "cdr3_fw_aligned": 9.666996002197266, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 920, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8zc4_H_G_A_sample_0_rmsd_backbone.json b/8zc4_H_G_A_sample_0_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..3cc337304e5edd2814d4e06f0b15e61b4f4a0230 --- /dev/null +++ b/8zc4_H_G_A_sample_0_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc4_H_G_A_sample_0", + "success": true, + "error": null, + "rmsd": { + "total": 4.9567166566848755, + "cdr": 1.8041080236434937, + "framework": 4.835448741912842, + "cdr_fw_aligned": 6.617262601852417 + }, + "num_pred_atoms": 1812, + "num_gt_atoms": 1736, + "num_aligned_atoms": 1736, + "alignment_coverage": { + "pred_coverage": 0.9580573951434879, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "H", + "total": 3.694324254989624, + "cdr": 2.1956686973571777, + "framework": 3.64170503616333, + "cdr_fw_aligned": 4.896417140960693, + "cdr1": 0.7096387147903442, + "cdr2": 1.3953865766525269, + "cdr3": 2.1451425552368164, + "cdr1_fw_aligned": 5.446006774902344, + "cdr2_fw_aligned": 4.642422676086426, + "cdr3_fw_aligned": 4.750964164733887, + "num_residues": 221, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "G", + "total": 6.219109058380127, + "cdr": 1.4125473499298096, + "framework": 6.0291924476623535, + "cdr_fw_aligned": 8.33810806274414, + "cdr1": 1.4840402603149414, + "cdr2": 0.9120931625366211, + "cdr3": 0.6226714253425598, + "cdr1_fw_aligned": 9.351102828979492, + "cdr2_fw_aligned": 8.027180671691895, + "cdr3_fw_aligned": 7.1822943687438965, + "num_residues": 213, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 920, + "num_gt_atoms": 884, + "num_aligned_atoms": 884 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 892, + "num_gt_atoms": 852, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/8zc5_E_C_B_sample_2_rmsd_backbone.json b/8zc5_E_C_B_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..ac833e66496bac38c8f81cfdd8b9e0b5cca69ce5 --- /dev/null +++ b/8zc5_E_C_B_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "8zc5_E_C_B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 1.1535476446151733, + "cdr": 1.2643676698207855, + "framework": 1.0094664096832275, + "cdr_fw_aligned": 1.5794315338134766 + }, + "num_pred_atoms": 948, + "num_gt_atoms": 932, + "num_aligned_atoms": 932, + "alignment_coverage": { + "pred_coverage": 0.9831223628691983, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 1.1506472826004028, + "cdr": 1.6650761365890503, + "framework": 0.847216010093689, + "cdr_fw_aligned": 1.8640227317810059, + "cdr1": 0.38945215940475464, + "cdr2": 1.1230512857437134, + "cdr3": 1.9670277833938599, + "cdr1_fw_aligned": 0.7068387269973755, + "cdr2_fw_aligned": 1.3591811656951904, + "cdr3_fw_aligned": 2.27461314201355, + "num_residues": 124, + "num_cdr_residues": 31 + }, + "light_chain": { + "chain_id": "C", + "total": 1.1564480066299438, + "cdr": 0.8636592030525208, + "framework": 1.1717168092727661, + "cdr_fw_aligned": 1.2948403358459473, + "cdr1": 0.7343878149986267, + "cdr2": 0.4842439591884613, + "cdr3": 0.34306374192237854, + "cdr1_fw_aligned": 1.1066558361053467, + "cdr2_fw_aligned": 1.3869602680206299, + "cdr3_fw_aligned": 1.4329988956451416, + "num_residues": 109, + "num_cdr_residues": 31 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 508, + "num_gt_atoms": 496, + "num_aligned_atoms": 496 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 440, + "num_gt_atoms": 436, + "num_aligned_atoms": 436 + } +} \ No newline at end of file diff --git a/8zes_E__D_sample_4_rmsd_backbone.json b/8zes_E__D_sample_4_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..cea62cf384eae70d1f68e4b6c1f417d366f5d7fd --- /dev/null +++ b/8zes_E__D_sample_4_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8zes_E__D_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 2.172752618789673, + "cdr": 2.7822136878967285, + "framework": 0.8069129586219788, + "cdr_fw_aligned": 5.593014240264893 + }, + "num_pred_atoms": 584, + "num_gt_atoms": 484, + "num_aligned_atoms": 484, + "alignment_coverage": { + "pred_coverage": 0.8287671232876712, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.172752618789673, + "cdr": 2.7822136878967285, + "framework": 0.8069129586219788, + "cdr_fw_aligned": 5.593014240264893, + "cdr1": 1.986575961112976, + "cdr2": 0.2785551846027374, + "cdr3": 1.8120403289794922, + "cdr1_fw_aligned": 4.817707061767578, + "cdr2_fw_aligned": 1.3640090227127075, + "cdr3_fw_aligned": 6.851561546325684, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 584, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + } +} \ No newline at end of file diff --git a/8zpb_B__A_sample_3_rmsd_backbone.json b/8zpb_B__A_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..6cd7eaf52ced0d89fe189b2491116c54d7943ed5 --- /dev/null +++ b/8zpb_B__A_sample_3_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "8zpb_B__A_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.0215091705322266, + "cdr": 1.9048744440078735, + "framework": 0.3685661852359772, + "cdr_fw_aligned": 2.2054591178894043 + }, + "num_pred_atoms": 480, + "num_gt_atoms": 464, + "num_aligned_atoms": 464, + "alignment_coverage": { + "pred_coverage": 0.9666666666666667, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.0215091705322266, + "cdr": 1.9048744440078735, + "framework": 0.3685661852359772, + "cdr_fw_aligned": 2.2054591178894043, + "cdr1": 0.44216188788414, + "cdr2": 0.22695143520832062, + "cdr3": 2.0107529163360596, + "cdr1_fw_aligned": 1.0241785049438477, + "cdr2_fw_aligned": 0.6057099103927612, + "cdr3_fw_aligned": 2.9938833713531494, + "num_residues": 116, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 480, + "num_gt_atoms": 464, + "num_aligned_atoms": 464 + } +} \ No newline at end of file diff --git a/9b9y_N__R_sample_1_rmsd_backbone.json b/9b9y_N__R_sample_1_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..93d6b2515e729efeaeb601b7031f264d2cc0f044 --- /dev/null +++ b/9b9y_N__R_sample_1_rmsd_backbone.json @@ -0,0 +1,39 @@ +{ + "entry": "9b9y_N__R_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 2.0155789852142334, + "cdr": 2.977243185043335, + "framework": 0.7314587831497192, + "cdr_fw_aligned": 4.619907855987549 + }, + "num_pred_atoms": 512, + "num_gt_atoms": 492, + "num_aligned_atoms": 492, + "alignment_coverage": { + "pred_coverage": 0.9609375, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "N", + "total": 2.0155789852142334, + "cdr": 2.977243185043335, + "framework": 0.7314587831497192, + "cdr_fw_aligned": 4.619907855987549, + "cdr1": 1.6079384088516235, + "cdr2": 1.5270941257476807, + "cdr3": 2.8336966037750244, + "cdr1_fw_aligned": 2.8176045417785645, + "cdr2_fw_aligned": 2.8335039615631104, + "cdr3_fw_aligned": 5.727226734161377, + "num_residues": 123, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 512, + "num_gt_atoms": 492, + "num_aligned_atoms": 492 + } +} \ No newline at end of file diff --git a/9bia_E__BD_sample_2_rmsd.json b/9bia_E__BD_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..8f708ca0f2d3ff6bea6d6ba9fbf93004e2a4ed84 --- /dev/null +++ b/9bia_E__BD_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9bia_E__BD_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.5881242752075195, + "cdr": 4.887870788574219, + "framework": 1.2654922008514404, + "cdr_fw_aligned": 5.597543239593506 + }, + "num_pred_atoms": 1016, + "num_gt_atoms": 910, + "num_aligned_atoms": 852, + "alignment_coverage": { + "pred_coverage": 0.8385826771653543, + "gt_coverage": 0.9362637362637363, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.5881242752075195, + "cdr": 4.887870788574219, + "framework": 1.2654922008514404, + "cdr_fw_aligned": 5.597543239593506, + "cdr1": 4.73478364944458, + "cdr2": 0.493465781211853, + "cdr3": 2.5915307998657227, + "cdr1_fw_aligned": 7.155092239379883, + "cdr2_fw_aligned": 3.170457601547241, + "cdr3_fw_aligned": 4.119079113006592, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1016, + "num_gt_atoms": 910, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/9bia_E__BD_sample_3_rmsd.json b/9bia_E__BD_sample_3_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..2473eb768dd16401f72e8b1b69eea20a5a6216fd --- /dev/null +++ b/9bia_E__BD_sample_3_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9bia_E__BD_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 2.230689525604248, + "cdr": 3.854625940322876, + "framework": 1.2763346433639526, + "cdr_fw_aligned": 4.703925132751465 + }, + "num_pred_atoms": 1016, + "num_gt_atoms": 910, + "num_aligned_atoms": 852, + "alignment_coverage": { + "pred_coverage": 0.8385826771653543, + "gt_coverage": 0.9362637362637363, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "E", + "total": 2.230689525604248, + "cdr": 3.854625940322876, + "framework": 1.2763346433639526, + "cdr_fw_aligned": 4.703925132751465, + "cdr1": 4.3948073387146, + "cdr2": 0.40083733201026917, + "cdr3": 2.4269165992736816, + "cdr1_fw_aligned": 6.322622299194336, + "cdr2_fw_aligned": 2.298308849334717, + "cdr3_fw_aligned": 2.7747628688812256, + "num_residues": 118, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1016, + "num_gt_atoms": 910, + "num_aligned_atoms": 852 + } +} \ No newline at end of file diff --git a/9bu8_C_D_AB_sample_3_rmsd_backbone.json b/9bu8_C_D_AB_sample_3_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..b01dd9fe4feacab113f0f66db2986ba24902db28 --- /dev/null +++ b/9bu8_C_D_AB_sample_3_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9bu8_C_D_AB_sample_3", + "success": true, + "error": null, + "rmsd": { + "total": 1.044463574886322, + "cdr": 1.3959583640098572, + "framework": 0.821543425321579, + "cdr_fw_aligned": 1.6257423162460327 + }, + "num_pred_atoms": 912, + "num_gt_atoms": 912, + "num_aligned_atoms": 912, + "alignment_coverage": { + "pred_coverage": 1.0, + "gt_coverage": 1.0, + "full_coverage": true + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.287833571434021, + "cdr": 2.169102430343628, + "framework": 0.8311033248901367, + "cdr_fw_aligned": 2.4250433444976807, + "cdr1": 0.49643024802207947, + "cdr2": 1.2967290878295898, + "cdr3": 1.8204271793365479, + "cdr1_fw_aligned": 1.0182744264602661, + "cdr2_fw_aligned": 2.1728289127349854, + "cdr3_fw_aligned": 3.0473387241363525, + "num_residues": 121, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "D", + "total": 0.801093578338623, + "cdr": 0.6228142976760864, + "framework": 0.8119835257530212, + "cdr_fw_aligned": 0.8264412879943848, + "cdr1": 0.6354159712791443, + "cdr2": 0.3008023798465729, + "cdr3": 0.4549362361431122, + "cdr1_fw_aligned": 0.8479004502296448, + "cdr2_fw_aligned": 0.568084180355072, + "cdr3_fw_aligned": 0.9588053822517395, + "num_residues": 107, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 484, + "num_gt_atoms": 484, + "num_aligned_atoms": 484 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 428, + "num_gt_atoms": 428, + "num_aligned_atoms": 428 + } +} \ No newline at end of file diff --git a/9fzc_C__A_sample_4_rmsd.json b/9fzc_C__A_sample_4_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..5322add29fcc4e4aea68019e3ab64e51d861df25 --- /dev/null +++ b/9fzc_C__A_sample_4_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9fzc_C__A_sample_4", + "success": true, + "error": null, + "rmsd": { + "total": 1.6084883213043213, + "cdr": 2.5312657356262207, + "framework": 1.2898752689361572, + "cdr_fw_aligned": 2.7066051959991455 + }, + "num_pred_atoms": 908, + "num_gt_atoms": 908, + "num_aligned_atoms": 862, + "alignment_coverage": { + "pred_coverage": 0.9493392070484582, + "gt_coverage": 0.9493392070484582, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 1.6084883213043213, + "cdr": 2.5312657356262207, + "framework": 1.2898752689361572, + "cdr_fw_aligned": 2.7066051959991455, + "cdr1": 1.528215765953064, + "cdr2": 0.1289587765932083, + "cdr3": 1.639876127243042, + "cdr1_fw_aligned": 1.7603559494018555, + "cdr2_fw_aligned": 0.41844117641448975, + "cdr3_fw_aligned": 3.8156228065490723, + "num_residues": 117, + "num_cdr_residues": 24 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 908, + "num_gt_atoms": 908, + "num_aligned_atoms": 862 + } +} \ No newline at end of file diff --git a/9g2g_D__B_sample_2_rmsd.json b/9g2g_D__B_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..6605d68e3e468296e012d0c55135d4ef62835f53 --- /dev/null +++ b/9g2g_D__B_sample_2_rmsd.json @@ -0,0 +1,39 @@ +{ + "entry": "9g2g_D__B_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.067488431930542, + "cdr": 2.751993179321289, + "framework": 1.5290601253509521, + "cdr_fw_aligned": 3.650866746902466 + }, + "num_pred_atoms": 962, + "num_gt_atoms": 922, + "num_aligned_atoms": 866, + "alignment_coverage": { + "pred_coverage": 0.9002079002079002, + "gt_coverage": 0.9392624728850325, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "D", + "total": 2.067488431930542, + "cdr": 2.751993179321289, + "framework": 1.5290601253509521, + "cdr_fw_aligned": 3.650866746902466, + "cdr1": 1.9222545623779297, + "cdr2": 2.294041156768799, + "cdr3": 2.524451494216919, + "cdr1_fw_aligned": 3.4592325687408447, + "cdr2_fw_aligned": 4.20231294631958, + "cdr3_fw_aligned": 3.548224925994873, + "num_residues": 124, + "num_cdr_residues": 28 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 962, + "num_gt_atoms": 922, + "num_aligned_atoms": 866 + } +} \ No newline at end of file diff --git a/9ima_C_D_AB_sample_1_rmsd.json b/9ima_C_D_AB_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..467beff94947473fdb2324d5f94d319e3b59cac9 --- /dev/null +++ b/9ima_C_D_AB_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9ima_C_D_AB_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 3.9644654989242554, + "cdr": 1.441765308380127, + "framework": 3.773605465888977, + "cdr_fw_aligned": 6.101954936981201 + }, + "num_pred_atoms": 3360, + "num_gt_atoms": 3325, + "num_aligned_atoms": 3237, + "alignment_coverage": { + "pred_coverage": 0.9633928571428572, + "gt_coverage": 0.9735338345864661, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 4.515096664428711, + "cdr": 2.1190013885498047, + "framework": 4.316282749176025, + "cdr_fw_aligned": 6.7657880783081055, + "cdr1": 0.8749865889549255, + "cdr2": 0.5421558618545532, + "cdr3": 2.3068366050720215, + "cdr1_fw_aligned": 7.863015174865723, + "cdr2_fw_aligned": 6.956839561462402, + "cdr3_fw_aligned": 5.634116172790527, + "num_residues": 221, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "D", + "total": 3.4138343334198, + "cdr": 0.7645292282104492, + "framework": 3.2309281826019287, + "cdr_fw_aligned": 5.438121795654297, + "cdr1": 0.6577386856079102, + "cdr2": 0.5493052005767822, + "cdr3": 0.8453139662742615, + "cdr1_fw_aligned": 6.39061164855957, + "cdr2_fw_aligned": 5.140833377838135, + "cdr3_fw_aligned": 4.387370586395264, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1729, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1618 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1631, + "num_gt_atoms": 1664, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/9ima_C_D_AB_sample_2_rmsd.json b/9ima_C_D_AB_sample_2_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..3f306af6042b7d48d8911f8adb4ae15d26eaca48 --- /dev/null +++ b/9ima_C_D_AB_sample_2_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9ima_C_D_AB_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 3.8330764770507812, + "cdr": 1.0654893219470978, + "framework": 3.66066312789917, + "cdr_fw_aligned": 5.779051303863525 + }, + "num_pred_atoms": 3360, + "num_gt_atoms": 3325, + "num_aligned_atoms": 3237, + "alignment_coverage": { + "pred_coverage": 0.9633928571428572, + "gt_coverage": 0.9735338345864661, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "C", + "total": 4.07470703125, + "cdr": 1.2732316255569458, + "framework": 3.9481234550476074, + "cdr_fw_aligned": 5.698580741882324, + "cdr1": 0.8713936805725098, + "cdr2": 0.4555959701538086, + "cdr3": 1.0523273944854736, + "cdr1_fw_aligned": 6.779404640197754, + "cdr2_fw_aligned": 6.164334297180176, + "cdr3_fw_aligned": 4.283127307891846, + "num_residues": 221, + "num_cdr_residues": 22 + }, + "light_chain": { + "chain_id": "D", + "total": 3.5914459228515625, + "cdr": 0.8577470183372498, + "framework": 3.3732028007507324, + "cdr_fw_aligned": 5.859521865844727, + "cdr1": 0.6100292205810547, + "cdr2": 0.507559597492218, + "cdr3": 0.9610313177108765, + "cdr1_fw_aligned": 6.9609456062316895, + "cdr2_fw_aligned": 5.2405314445495605, + "cdr3_fw_aligned": 4.801692962646484, + "num_residues": 214, + "num_cdr_residues": 27 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1729, + "num_gt_atoms": 1661, + "num_aligned_atoms": 1618 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1631, + "num_gt_atoms": 1664, + "num_aligned_atoms": 1619 + } +} \ No newline at end of file diff --git a/9jbq_A_B_C_sample_2_rmsd_backbone.json b/9jbq_A_B_C_sample_2_rmsd_backbone.json new file mode 100644 index 0000000000000000000000000000000000000000..5e73a72b70cf9100617b6f84550b6bbfe9199ab4 --- /dev/null +++ b/9jbq_A_B_C_sample_2_rmsd_backbone.json @@ -0,0 +1,59 @@ +{ + "entry": "9jbq_A_B_C_sample_2", + "success": true, + "error": null, + "rmsd": { + "total": 2.6865005493164062, + "cdr": 2.1273854970932007, + "framework": 2.3563719987869263, + "cdr_fw_aligned": 4.75968861579895 + }, + "num_pred_atoms": 1756, + "num_gt_atoms": 1684, + "num_aligned_atoms": 1684, + "alignment_coverage": { + "pred_coverage": 0.958997722095672, + "gt_coverage": 1.0, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "A", + "total": 2.8362486362457275, + "cdr": 3.7259838581085205, + "framework": 2.3768463134765625, + "cdr_fw_aligned": 5.25868558883667, + "cdr1": 0.29518643021583557, + "cdr2": 0.1680404543876648, + "cdr3": 3.585670232772827, + "cdr1_fw_aligned": 5.220324993133545, + "cdr2_fw_aligned": 4.251502513885498, + "cdr3_fw_aligned": 5.7164387702941895, + "num_residues": 209, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "B", + "total": 2.536752462387085, + "cdr": 0.5287871360778809, + "framework": 2.33589768409729, + "cdr_fw_aligned": 4.2606916427612305, + "cdr1": 0.20582254230976105, + "cdr2": 0.1741248071193695, + "cdr3": 0.40454593300819397, + "cdr1_fw_aligned": 5.048402309417725, + "cdr2_fw_aligned": 3.5556252002716064, + "cdr3_fw_aligned": 3.780507802963257, + "num_residues": 212, + "num_cdr_residues": 26 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 904, + "num_gt_atoms": 836, + "num_aligned_atoms": 836 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 852, + "num_gt_atoms": 848, + "num_aligned_atoms": 848 + } +} \ No newline at end of file diff --git a/9jub_B_C_A_sample_1_rmsd.json b/9jub_B_C_A_sample_1_rmsd.json new file mode 100644 index 0000000000000000000000000000000000000000..b9659c6f1e815a95fad6d32ba1b4eaa8f00e81f2 --- /dev/null +++ b/9jub_B_C_A_sample_1_rmsd.json @@ -0,0 +1,59 @@ +{ + "entry": "9jub_B_C_A_sample_1", + "success": true, + "error": null, + "rmsd": { + "total": 1.7797800302505493, + "cdr": 2.4987188577651978, + "framework": 1.5829088687896729, + "cdr_fw_aligned": 3.031111717224121 + }, + "num_pred_atoms": 3095, + "num_gt_atoms": 3123, + "num_aligned_atoms": 3043, + "alignment_coverage": { + "pred_coverage": 0.9831987075928917, + "gt_coverage": 0.9743836055075248, + "full_coverage": false + }, + "heavy_chain": { + "chain_id": "B", + "total": 1.5691092014312744, + "cdr": 2.169562816619873, + "framework": 1.4381585121154785, + "cdr_fw_aligned": 2.5770232677459717, + "cdr1": 0.5545778274536133, + "cdr2": 0.2684650719165802, + "cdr3": 2.062455654144287, + "cdr1_fw_aligned": 1.2390172481536865, + "cdr2_fw_aligned": 0.8000383377075195, + "cdr3_fw_aligned": 3.3328142166137695, + "num_residues": 211, + "num_cdr_residues": 25 + }, + "light_chain": { + "chain_id": "C", + "total": 1.9904508590698242, + "cdr": 2.8278748989105225, + "framework": 1.7276592254638672, + "cdr_fw_aligned": 3.4852001667022705, + "cdr1": 0.9270700216293335, + "cdr2": 0.8496940732002258, + "cdr3": 3.3254404067993164, + "cdr1_fw_aligned": 1.8701480627059937, + "cdr2_fw_aligned": 1.1916371583938599, + "cdr3_fw_aligned": 5.101011276245117, + "num_residues": 212, + "num_cdr_residues": 30 + }, + "heavy_chain_atom_counts": { + "num_pred_atoms": 1560, + "num_gt_atoms": 1561, + "num_aligned_atoms": 1520 + }, + "light_chain_atom_counts": { + "num_pred_atoms": 1535, + "num_gt_atoms": 1562, + "num_aligned_atoms": 1523 + } +} \ No newline at end of file